smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc3oc4ccccc4c3c2)c1 ZINC000327318224 1080521044 /nfs/dbraw/zinc/52/10/44/1080521044.db2.gz YRQDWDCLQNNXHK-UHFFFAOYSA-N -2 0 373.411 4.147 20 0 FIADRL O=C([O-])CCOc1ccc(/C=C\c2nc3ccc(C(=O)[O-])cc3s2)cc1 ZINC000431552269 1087465751 /nfs/dbraw/zinc/46/57/51/1087465751.db2.gz ZTDXDEUWQNHFJV-BAQGIRSFSA-N -2 0 369.398 4.018 20 0 FIADRL CSc1ccccc1S(=O)(=O)[N-]c1c(C(=O)[O-])cccc1C(C)C ZINC000436018948 1098662753 /nfs/dbraw/zinc/66/27/53/1098662753.db2.gz FTXRMRHKWHVFOH-UHFFFAOYSA-N -2 0 365.476 4.031 20 0 FIADRL CC[C@@H](C)Oc1ccccc1-c1ccc(C(=O)[O-])c(C2(C(=O)[O-])CC2)c1 ZINC000515171119 1115925631 /nfs/dbraw/zinc/92/56/31/1115925631.db2.gz HHASLGZBRZJDBE-CYBMUJFWSA-N -2 0 354.402 4.345 20 0 FIADRL O=C([O-])CC/C(=C\c1cc(C(=O)[O-])cs1)c1nc2ccccc2s1 ZINC000463080516 1117951951 /nfs/dbraw/zinc/95/19/51/1117951951.db2.gz 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C[C@H](Oc1ccc(/C=C\c2nc3ccc(C(=O)[O-])cc3s2)cc1)C(=O)[O-] ZINC000504720788 1087819150 /nfs/dbraw/zinc/81/91/50/1087819150.db2.gz MADVRPSKZGWLLS-NJHLSQGMSA-N -2 0 369.398 4.017 20 0 FIADRL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc3ccsc32)cc1Cl ZINC000395299470 1095288426 /nfs/dbraw/zinc/28/84/26/1095288426.db2.gz JGADNMXPRFBMBS-UHFFFAOYSA-N -2 0 367.835 4.054 20 0 FIADRL CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1 ZINC000138458611 1101581109 /nfs/dbraw/zinc/58/11/09/1101581109.db2.gz OKGOGYQRLHPFAW-UHFFFAOYSA-N -2 0 374.245 4.055 20 0 FIADRL Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1 ZINC000481430530 1112940442 /nfs/dbraw/zinc/94/04/42/1112940442.db2.gz BEQGIFGYIWPUPE-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c(C(C)C)c1 ZINC000032600907 1121112195 /nfs/dbraw/zinc/11/21/95/1121112195.db2.gz LOGHGTSLBCUNCT-UHFFFAOYSA-N -2 0 367.492 4.494 20 0 FIADRL Cc1cc(C(CC(=O)[O-])CC(=O)[O-])ccc1-c1cncc(C(F)(F)F)c1 ZINC000582736985 1085597156 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CC(C)c1nc(/C=C/c2cc(Cl)c([O-])cc2Cl)ncc1C(=O)[O-] ZINC000436768734 1099310530 /nfs/dbraw/zinc/31/05/30/1099310530.db2.gz FXAXATNGKHJUJI-ONEGZZNKSA-N -2 0 353.205 4.481 20 0 FIADRL CN(C)Cc1nc(CSCCNc2cc([S-])cc([S-])c2)cs1 ZINC001168108310 1110023078 /nfs/dbraw/zinc/02/30/78/1110023078.db2.gz HYCXKWCIVCTSQF-UHFFFAOYSA-N -2 0 371.622 4.127 20 0 FIADRL COc1cc(-c2ccc(C(CC(=O)[O-])CC(=O)[O-])cc2C)ccc1Cl ZINC000571343749 1114457933 /nfs/dbraw/zinc/45/79/33/1114457933.db2.gz JSEHGZCBIYSIES-UHFFFAOYSA-N -2 0 362.809 4.357 20 0 FIADRL Cc1ccc(Cl)c(S(=O)(=O)[N-]c2c(C)ccc(Cl)c2C(=O)[O-])c1 ZINC000498007190 1122519901 /nfs/dbraw/zinc/51/99/01/1122519901.db2.gz ISUBAIFPCVJYAF-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL CSc1ccccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])c(Cl)c1 ZINC000188491421 1082529137 /nfs/dbraw/zinc/52/91/37/1082529137.db2.gz LUHCQBILJKRPFC-UHFFFAOYSA-N -2 0 364.275 4.222 20 0 FIADRL C[C@H](Oc1ccc(/C=C/c2nc3ccc(C(=O)[O-])cc3s2)cc1)C(=O)[O-] ZINC000504720790 1087820658 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Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000548531797 1084063736 /nfs/dbraw/zinc/06/37/36/1084063736.db2.gz WFYDSVCJQSILJR-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL O=C([O-])C12CCC(C(=O)Nc3cc(Cl)c([O-])c(Cl)c3)(CC1)CC2 ZINC000911156515 1113950503 /nfs/dbraw/zinc/95/05/03/1113950503.db2.gz XREPMSUSXBBHCI-UHFFFAOYSA-N -2 0 358.221 4.063 20 0 FIADRL O=C([O-])c1ccc(-c2ccc(C(F)(F)F)s2)cc1C1(C(=O)[O-])CC1 ZINC000574220925 1115295728 /nfs/dbraw/zinc/29/57/28/1115295728.db2.gz SLMVDZCFEGLSBO-UHFFFAOYSA-N -2 0 356.321 4.248 20 0 FIADRL CCC(=O)c1ccc([O-])c(NC(=O)c2c([O-])cc(Cl)cc2Cl)c1 ZINC000436646152 1099189067 /nfs/dbraw/zinc/18/90/67/1099189067.db2.gz NPTANECERGPAIB-UHFFFAOYSA-N -2 0 354.189 4.250 20 0 FIADRL O=C([O-])c1csc(/C=C\c2nc(C(=O)[O-])c(-c3ccccc3)s2)c1 ZINC000445546059 1108856560 /nfs/dbraw/zinc/85/65/60/1108856560.db2.gz CBRRWWAFYRMYPP-SREVYHEPSA-N -2 0 357.412 4.438 20 0 FIADRL Cc1ccc(S(=O)(=O)[N-]c2ccc([C@@H](C)CC(=O)[O-])cc2)c(Cl)c1 ZINC000181770278 1088833421 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Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1Cl ZINC000021363329 209647326 /nfs/dbraw/zinc/64/73/26/209647326.db2.gz MKRLDYYUOVCVHV-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)c1Cl ZINC000515695641 1098857617 /nfs/dbraw/zinc/85/76/17/1098857617.db2.gz WEHPGZSMXFVRHX-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1csc2ccccc21 ZINC000551996103 1103848696 /nfs/dbraw/zinc/84/86/96/1103848696.db2.gz MFJGQFLMPGFGSK-UHFFFAOYSA-N -2 0 361.444 4.017 20 0 FIADRL Cc1cc(C)c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c(C(=O)[O-])c1 ZINC000320853030 1107424168 /nfs/dbraw/zinc/42/41/68/1107424168.db2.gz HSWSDPMPDCNXGJ-UHFFFAOYSA-N -2 0 374.245 4.109 20 0 FIADRL O=C([O-])c1csc(/C=C2\CCc3c2nc2ccccc2c3C(=O)[O-])c1 ZINC000445544771 1108855360 /nfs/dbraw/zinc/85/53/60/1108855360.db2.gz UALVNSPHMXAVJN-JXMROGBWSA-N -2 0 351.383 4.180 20 0 FIADRL O=C([O-])c1cc([N-]S(=O)(=O)c2csc3ccccc32)ccc1Cl ZINC000504695749 1087786635 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