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(N=c1nc(-c2ccccc2Cl)[nH]s1)c1ccc2c(c1)CCCCC2=O ZINC000570557998 823054267 /nfs/dbraw/zinc/05/42/67/823054267.db2.gz VILCBOKFPFIGSB-UHFFFAOYSA-N 0 2 397.887 4.442 20 0 GIADLN COC(=O)c1nc(NS(=O)(=O)c2csc3ccccc32)sc1C(C)C ZINC000570721500 823075799 /nfs/dbraw/zinc/07/57/99/823075799.db2.gz YTCYMYAFDITNJQ-UHFFFAOYSA-N 0 2 396.515 4.069 20 0 GIADLN O=S(=O)(Nc1ccc2nc(C3CC3)oc2c1)c1ccc(Cl)nc1Cl ZINC000175971472 823085177 /nfs/dbraw/zinc/08/51/77/823085177.db2.gz SALXTRNTZRFOKO-UHFFFAOYSA-N 0 2 384.244 4.208 20 0 GIADLN Cc1csc(Nc2ccc(C(=O)N=c3nc(-c4ccsc4)[nH]s3)cc2)n1 ZINC000571630563 823211839 /nfs/dbraw/zinc/21/18/39/823211839.db2.gz RMPIEKPUQUSFJC-UHFFFAOYSA-N 0 2 399.526 4.449 20 0 GIADLN Cc1ccc(NC(=O)C(C)(C)C)cc1NS(=O)(=O)c1cc(F)c(C)cc1F ZINC000121641797 823221111 /nfs/dbraw/zinc/22/11/11/823221111.db2.gz FMODIFQPSLVZKK-UHFFFAOYSA-N 0 2 396.459 4.367 20 0 GIADLN Cc1ccc(Cc2cnc(NS(=O)(=O)c3cccc(F)c3)s2)cc1C ZINC000409499843 823235362 /nfs/dbraw/zinc/23/53/62/823235362.db2.gz LKVOUUFJMVXQJK-UHFFFAOYSA-N 0 2 376.478 4.291 20 0 GIADLN CCc1nc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)sc1C ZINC000409508410 823236891 /nfs/dbraw/zinc/23/68/91/823236891.db2.gz DIIYLCWRDBCZMT-UHFFFAOYSA-N 0 2 384.832 4.487 20 0 GIADLN Cc1nc(NS(=O)(=O)c2cncc(F)c2)sc1Cc1ccccc1Cl ZINC000409521325 823240104 /nfs/dbraw/zinc/24/01/04/823240104.db2.gz UWSLNAQXSSWNSZ-UHFFFAOYSA-N 0 2 397.884 4.031 20 0 GIADLN Cc1nc(NS(=O)(=O)c2ccccc2F)sc1Cc1ccccc1F ZINC000409534055 823243871 /nfs/dbraw/zinc/24/38/71/823243871.db2.gz GWKRDUAJNMJQLT-UHFFFAOYSA-N 0 2 380.441 4.121 20 0 GIADLN Cc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1F ZINC000409535439 823244630 /nfs/dbraw/zinc/24/46/30/823244630.db2.gz OCUZSTXUZAUNDG-UHFFFAOYSA-N 0 2 380.441 4.121 20 0 GIADLN O=S(=O)(Nc1nc2cc(F)c(F)cc2s1)c1ccc(C(F)(F)F)cc1 ZINC000409626333 823265560 /nfs/dbraw/zinc/26/55/60/823265560.db2.gz 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CCO[C@@H](C)c1nc(CN(C)c2[nH+]c3ccccc3c(C)c2C(=O)[O-])cs1 ZINC000573124114 823450403 /nfs/dbraw/zinc/45/04/03/823450403.db2.gz SXPLZEWSXKOGAA-ZDUSSCGKSA-N 0 2 385.489 4.432 20 0 GIADLN Cc1c(Cl)cc(NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1Cl ZINC000123074252 823457612 /nfs/dbraw/zinc/45/76/12/823457612.db2.gz OMOVKJYXCWHBME-UHFFFAOYSA-N 0 2 397.287 4.264 20 0 GIADLN CCCCc1nnc(NS(=O)(=O)c2cccc(-c3nc(C)cs3)c2)s1 ZINC000410329584 823465078 /nfs/dbraw/zinc/46/50/78/823465078.db2.gz IWHKRGFZRPCNBQ-UHFFFAOYSA-N 0 2 394.547 4.113 20 0 GIADLN CCOc1cccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000410335510 823466430 /nfs/dbraw/zinc/46/64/30/823466430.db2.gz ROOOZFFOUBICDB-UHFFFAOYSA-N 0 2 395.893 4.058 20 0 GIADLN CCCc1cnc(NS(=O)(=O)c2cccc(-c3nc(C)cs3)c2)s1 ZINC000410337308 823466939 /nfs/dbraw/zinc/46/69/39/823466939.db2.gz NBJRCRGKDJKYRH-UHFFFAOYSA-N 0 2 379.532 4.328 20 0 GIADLN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cscc1-c1ccccc1 ZINC000573231258 823468550 /nfs/dbraw/zinc/46/85/50/823468550.db2.gz 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CCCN(C(=O)c1c[nH]c2c(cnn2C)c1=O)[C@H](C)c1cc2ccccc2o1 ZINC000181836570 822012172 /nfs/dbraw/zinc/01/21/72/822012172.db2.gz MZHFIXNLPCDGQE-CYBMUJFWSA-N 0 2 378.432 4.034 20 0 GIADLN O=C(N=c1ncn(C2CCCCC2)[nH]1)NCC[C@@H](c1ccccc1)C(F)(F)F ZINC000454242079 822442799 /nfs/dbraw/zinc/44/27/99/822442799.db2.gz JRPCTAOTVBHVMX-INIZCTEOSA-N 0 2 395.429 4.063 20 0 GIADLN Cc1cccc(Oc2ccc(S(=O)(=O)Nc3nnc(C(F)F)s3)cc2)c1 ZINC000179220941 822453301 /nfs/dbraw/zinc/45/33/01/822453301.db2.gz QERHPVHEJHXWGB-UHFFFAOYSA-N 0 2 397.428 4.377 20 0 GIADLN CN(CCCC(=O)Nc1cc(Cl)c(O)c(Cl)c1)C(=O)OC(C)(C)C ZINC000179935700 822580322 /nfs/dbraw/zinc/58/03/22/822580322.db2.gz TXMWPAHWJTWABH-UHFFFAOYSA-N 0 2 377.268 4.285 20 0 GIADLN Cc1ccc(NS(=O)(=O)c2cccc(C)c2F)cc1NC(=O)C(C)(C)C ZINC000180511113 822694213 /nfs/dbraw/zinc/69/42/13/822694213.db2.gz KOTVFQHBDJHRCO-UHFFFAOYSA-N 0 2 378.469 4.228 20 0 GIADLN CCSCc1ccc(NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000455862965 822739152 /nfs/dbraw/zinc/73/91/52/822739152.db2.gz 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O=C(c1cc(F)cc(Cl)c1O)N1CCO[C@@H](c2ccc(F)cc2Cl)C1 ZINC000186181022 822858660 /nfs/dbraw/zinc/85/86/60/822858660.db2.gz NAJOBURZKLYHEQ-OAHLLOKOSA-N 0 2 388.197 4.191 20 0 GIADLN CC(C)n1nccc1NS(=O)(=O)c1ccc2cc(Br)ccc2c1 ZINC000186380924 822885097 /nfs/dbraw/zinc/88/50/97/822885097.db2.gz IBQXNMHIGWJZJI-UHFFFAOYSA-N 0 2 394.294 4.181 20 0 GIADLN O=C(c1ccc(NS(=O)(=O)c2cc(F)ccc2OC(F)F)cc1)C1CCC1 ZINC000569329531 822908354 /nfs/dbraw/zinc/90/83/54/822908354.db2.gz TUUURPAOJMZVJI-UHFFFAOYSA-N 0 2 399.390 4.211 20 0 GIADLN CN(C(=O)c1ccc(NC(=O)c2cc(F)c(O)c(F)c2)cc1)C1CCCCC1 ZINC000186675382 822934931 /nfs/dbraw/zinc/93/49/31/822934931.db2.gz KNUMEVOQDNICFN-UHFFFAOYSA-N 0 2 388.414 4.327 20 0 GIADLN Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)c1cc(F)c(O)c(F)c1 ZINC000186710686 822942167 /nfs/dbraw/zinc/94/21/67/822942167.db2.gz VHMIYHRJJFIKKA-GFCCVEGCSA-N 0 2 388.414 4.103 20 0 GIADLN Cc1cc([C@@H](C)[N@@H+]2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)oc1C(=O)[O-] ZINC000569582985 822942195 /nfs/dbraw/zinc/94/21/95/822942195.db2.gz FBDIXVWOZHZEOY-MLGOLLRUSA-N 0 2 383.366 4.440 20 0 GIADLN Cc1cc([C@@H](C)[N@H+]2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)oc1C(=O)[O-] ZINC000569582985 822942198 /nfs/dbraw/zinc/94/21/98/822942198.db2.gz FBDIXVWOZHZEOY-MLGOLLRUSA-N 0 2 383.366 4.440 20 0 GIADLN Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1C(=O)c1cc(F)c(O)c(F)c1 ZINC000186865171 822970907 /nfs/dbraw/zinc/97/09/07/822970907.db2.gz RLNDTGNWRIWPHI-HNNXBMFYSA-N 0 2 397.853 4.462 20 0 GIADLN COCCOc1c(Cl)cc(NC(=O)c2cc(F)c(O)c(F)c2)cc1Cl ZINC000186985549 822992484 /nfs/dbraw/zinc/99/24/84/822992484.db2.gz WKVXLUQBNLUDBH-UHFFFAOYSA-N 0 2 392.185 4.255 20 0 GIADLN CCOC(=O)c1oc2c(c1C)[C@H]([NH2+]Cc1ccccc1Cn1cc[nH+]c1)CCC2 ZINC000570192848 823013787 /nfs/dbraw/zinc/01/37/87/823013787.db2.gz NNIRBSYRDQZCKA-LJQANCHMSA-N 0 2 393.487 4.177 20 0 GIADLN COc1ccc(S(=O)(=O)Nc2nc3cc(F)c(C)cc3s2)c(Cl)c1 ZINC000570241729 823018227 /nfs/dbraw/zinc/01/82/27/823018227.db2.gz OQAJYVFLYNCDFN-UHFFFAOYSA-N 0 2 386.857 4.207 20 0 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