smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(C)C)c1C1CC1 ZINC000578394092 570223010 /nfs/dbraw/zinc/22/30/10/570223010.db2.gz BDMNPTYXYIHQJL-UHFFFAOYSA-N -1 2 377.466 3.224 40 0 GGABLM CC(C)c1nn(C)cc1NS(=O)(=O)c1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000281185135 962862359 /nfs/dbraw/zinc/86/23/59/962862359.db2.gz QWUVMTAODFOMNI-UHFFFAOYSA-N -1 2 391.371 3.061 40 0 GGABLM CCOc1ccc(Cl)cc1S(=O)(=O)Nc1nc(C)c(C(=O)[O-])s1 ZINC000020156605 531580979 /nfs/dbraw/zinc/58/09/79/531580979.db2.gz ASZGHAYOPKPJME-UHFFFAOYSA-N -1 2 376.843 3.003 40 0 GGABLM Cc1n[nH]c(-c2ccc(OCC(=O)[O-])cc2O)c1-c1ccc2c(c1)OCCCO2 ZINC000004158508 209121008 /nfs/dbraw/zinc/12/10/08/209121008.db2.gz JMLLTHFSDWDVPA-UHFFFAOYSA-N -1 2 396.399 3.382 40 0 GGABLM Cc1cc2nc([C@@H]([NH2+]Cc3ccc(N4CCCC4=O)cc3)C(C)C)cc(=O)n2[nH]1 ZINC000100217725 208374118 /nfs/dbraw/zinc/37/41/18/208374118.db2.gz WRGZBNYTFIRJAL-QFIPXVFZSA-N -1 2 393.491 3.357 40 0 GGABLM CC(C)Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c(C(F)F)n1 ZINC000536414485 566370668 /nfs/dbraw/zinc/37/06/68/566370668.db2.gz LXXRPTRJXOJFID-UHFFFAOYSA-N -1 2 379.410 3.037 40 0 GGABLM Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cc(C(=O)[O-])cc2c1CCCC2 ZINC000273462860 1434990275 /nfs/dbraw/zinc/99/02/75/1434990275.db2.gz OKYVNNYLWYAZLR-UHFFFAOYSA-N -1 2 385.392 3.034 40 0 GGABLM COc1ccc(C[N@H+]2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)cc1OC(C)C ZINC000100775118 211391088 /nfs/dbraw/zinc/39/10/88/211391088.db2.gz NXRISLAIEZFNCD-UHFFFAOYSA-N -1 2 396.491 3.140 40 0 GGABLM CCc1onc(C)c1NS(=O)(=O)c1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000270410449 565218516 /nfs/dbraw/zinc/21/85/16/565218516.db2.gz HTRVEZZAQQUGKA-UHFFFAOYSA-N -1 2 378.328 3.063 40 0 GGABLM Cc1cc(S(=O)(=O)Nc2cnn(CC(C)C)c2C2CC2)sc1C(=O)[O-] ZINC000554689176 567741580 /nfs/dbraw/zinc/74/15/80/567741580.db2.gz DIVFFRLFFYAAHO-UHFFFAOYSA-N -1 2 383.495 3.285 40 0 GGABLM Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)nn1[C@H](C)C1CC1 ZINC000542233735 566784833 /nfs/dbraw/zinc/78/48/33/566784833.db2.gz WDKZAOLTCLTYNP-SNVBAGLBSA-N -1 2 383.857 3.315 40 0 GGABLM Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)[nH]n1 ZINC000223257276 570453825 /nfs/dbraw/zinc/45/38/25/570453825.db2.gz LHJAMELTDSZVHT-UHFFFAOYSA-N -1 2 385.445 3.203 40 0 GGABLM Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n[nH]1 ZINC000223257276 570453827 /nfs/dbraw/zinc/45/38/27/570453827.db2.gz LHJAMELTDSZVHT-UHFFFAOYSA-N -1 2 385.445 3.203 40 0 GGABLM Cc1ccc(C[N@H+]2CCO[C@@H](c3cncc(Nc4ncccn4)n3)C2)cc1C ZINC000257318917 570780755 /nfs/dbraw/zinc/78/07/55/570780755.db2.gz VPYIPCMJAOPGHP-LJQANCHMSA-N -1 2 376.464 3.201 40 0 GGABLM COC(=O)c1n[nH]c(-c2ccccc2-c2ccccc2C(=O)[O-])c1C(=O)OC ZINC000005012718 204101973 /nfs/dbraw/zinc/10/19/73/204101973.db2.gz IRRXYJGQZPRYQF-UHFFFAOYSA-N -1 2 380.356 3.015 40 0 GGABLM Cc1n[nH]c(SC(=Cc2cc(Br)cc(Cl)c2O)C(=O)[O-])n1 ZINC000008272182 564248304 /nfs/dbraw/zinc/24/83/04/564248304.db2.gz GQRKMBKYSILYGG-OQFOIZHKSA-N -1 2 390.646 3.452 40 0 GGABLM Cc1nnc(SC(=Cc2cc(Br)cc(Cl)c2O)C(=O)[O-])[nH]1 ZINC000008272182 564248307 /nfs/dbraw/zinc/24/83/07/564248307.db2.gz GQRKMBKYSILYGG-OQFOIZHKSA-N -1 2 390.646 3.452 40 0 GGABLM Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)nn1[C@@H](C)C1CC1 ZINC000542233730 566785717 /nfs/dbraw/zinc/78/57/17/566785717.db2.gz WDKZAOLTCLTYNP-JTQLQIEISA-N -1 2 383.857 3.315 40 0 GGABLM Cc1ccccc1-c1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)[nH]n1 ZINC000223371490 570462140 /nfs/dbraw/zinc/46/21/40/570462140.db2.gz ICGXOLFTJHRRRT-UHFFFAOYSA-N -1 2 375.381 3.023 40 0 GGABLM Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)[nH]n1 ZINC000223372914 570462642 /nfs/dbraw/zinc/46/26/42/570462642.db2.gz GUQPVWJIBLJDRH-UHFFFAOYSA-N -1 2 375.381 3.023 40 0 GGABLM O=c1[nH]c(-c2cc(Cl)ccc2O[P@](=O)([O-])O)nc2ccc(Cl)cc12 ZINC000005117267 564212449 /nfs/dbraw/zinc/21/24/49/564212449.db2.gz IXZONVAEGFOVSF-UHFFFAOYSA-N -1 2 387.115 3.368 40 0 in-vitro GGABLM O=c1[nH]c(-c2cc(Cl)ccc2O[P@@](=O)([O-])O)nc2ccc(Cl)cc12 ZINC000005117267 564212455 /nfs/dbraw/zinc/21/24/55/564212455.db2.gz IXZONVAEGFOVSF-UHFFFAOYSA-N -1 2 387.115 3.368 40 0 in-vitro GGABLM CCOc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC[C@H]4C)nc3C2)ccc1O ZINC000257299979 570904428 /nfs/dbraw/zinc/90/44/28/570904428.db2.gz RSJXJUJHNYDOHH-OAHLLOKOSA-N -1 2 398.507 3.224 40 0 GGABLM COc1cc(S(=O)(=O)Nc2c(C)noc2C2CC2)c(Cl)cc1C(=O)[O-] ZINC000463788816 566434689 /nfs/dbraw/zinc/43/46/89/566434689.db2.gz SHKCZOIQLAWOSN-UHFFFAOYSA-N -1 2 386.813 3.021 40 0 GGABLM Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1c(C)cc(C)c(CC(=O)[O-])c1C ZINC000273503861 1434993026 /nfs/dbraw/zinc/99/30/26/1434993026.db2.gz ZAFUMURFFAEOKV-UHFFFAOYSA-N -1 2 387.408 3.009 40 0 GGABLM Cc1n[nH]c(SC(=Cc2cc(Cl)cc(Br)c2O)C(=O)[O-])n1 ZINC000008272179 564248293 /nfs/dbraw/zinc/24/82/93/564248293.db2.gz HGPLCCFYMJQKOE-OQFOIZHKSA-N -1 2 390.646 3.452 40 0 GGABLM Cc1nnc(SC(=Cc2cc(Cl)cc(Br)c2O)C(=O)[O-])[nH]1 ZINC000008272179 564248296 /nfs/dbraw/zinc/24/82/96/564248296.db2.gz HGPLCCFYMJQKOE-OQFOIZHKSA-N -1 2 390.646 3.452 40 0 GGABLM CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000223370387 570462306 /nfs/dbraw/zinc/46/23/06/570462306.db2.gz MONJUSVTNDQNKS-UHFFFAOYSA-N -1 2 395.408 3.282 40 0 GGABLM