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-])CCC(=O)CCc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000216645581 548679258 /nfs/dbraw/zinc/67/92/58/548679258.db2.gz XMQHXZRWVDNESS-UHFFFAOYSA-N -1 2 368.436 2.310 40 0 FEABLM CCc1ccc(S(=O)(=O)Nc2ccn(CC(F)F)n2)cc1C(=O)[O-] ZINC000137606228 326661109 /nfs/dbraw/zinc/66/11/09/326661109.db2.gz FNEBJWARRLFSSE-UHFFFAOYSA-N -1 2 359.354 2.210 40 0 FEABLM CC(C)n1cc(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cn1 ZINC000066585395 541341594 /nfs/dbraw/zinc/34/15/94/541341594.db2.gz TUWGGQPASVKQGL-UHFFFAOYSA-N -1 2 373.818 2.382 40 0 FEABLM CS(=O)(=O)c1c[nH]nc1C[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257209125 549717553 /nfs/dbraw/zinc/71/75/53/549717553.db2.gz BPDISRMMOYPNLJ-AWEZNQCLSA-N -1 2 351.447 2.407 40 0 FEABLM CS(=O)(=O)c1c[nH]nc1C[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257209125 549717555 /nfs/dbraw/zinc/71/75/55/549717555.db2.gz BPDISRMMOYPNLJ-AWEZNQCLSA-N -1 2 351.447 2.407 40 0 FEABLM COc1ccc(N2C(=O)NC(=O)C(=C([O-])c3ccc(F)cc3)C2=O)cc1 ZINC000100404938 132232676 /nfs/dbraw/zinc/23/26/76/132232676.db2.gz PYBHDNULBWBQSD-CCEZHUSRSA-N -1 2 356.309 2.386 40 0 FEABLM COc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)c3ccc(F)cc3)c2=O)cc1 ZINC000100404938 132232675 /nfs/dbraw/zinc/23/26/75/132232675.db2.gz PYBHDNULBWBQSD-CCEZHUSRSA-N -1 2 356.309 2.386 40 0 FEABLM COc1ccc(-n2c([O-])c(C(=O)c3ccc(F)cc3)c(=O)[nH]c2=O)cc1 ZINC000100404938 132232679 /nfs/dbraw/zinc/23/26/79/132232679.db2.gz PYBHDNULBWBQSD-CCEZHUSRSA-N -1 2 356.309 2.386 40 0 FEABLM CCCOc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1c(C)cnn1C ZINC000284981884 551682848 /nfs/dbraw/zinc/68/28/48/551682848.db2.gz FXRXGCJVYROBSP-UHFFFAOYSA-N -1 2 353.400 2.016 40 0 FEABLM Cc1nc([C@H]2C[N@@H+](Cc3c[nH]nc3-c3ccccc3)CCO2)cc(=O)[nH]1 ZINC000257201906 549716750 /nfs/dbraw/zinc/71/67/50/549716750.db2.gz AJOZSZQKHSGANT-QGZVFWFLSA-N -1 2 351.410 2.454 40 0 FEABLM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(OC)c1 ZINC000223368683 210176316 /nfs/dbraw/zinc/17/63/16/210176316.db2.gz RHRHJUPZHWSTCA-UHFFFAOYSA-N -1 2 355.343 2.342 40 0 FEABLM COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000005746396 539415929 /nfs/dbraw/zinc/41/59/29/539415929.db2.gz GLOIDFLHPQHLFW-GXDHUFHOSA-N -1 2 366.329 2.060 40 0 FEABLM COc1ccc(OC)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000007230511 539452309 /nfs/dbraw/zinc/45/23/09/539452309.db2.gz HNNPJEQIFCKSJE-UHFFFAOYSA-N -1 2 355.343 2.342 40 0 FEABLM CCc1nn(C)cc1NS(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000280923912 551045864 /nfs/dbraw/zinc/04/58/64/551045864.db2.gz HPGNWZCGXUGTQT-UHFFFAOYSA-N -1 2 357.819 2.443 40 0 FEABLM COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000005744305 539416238 /nfs/dbraw/zinc/41/62/38/539416238.db2.gz LLPLBCRARIRNRK-XNTDXEJSSA-N -1 2 366.329 2.060 40 0 FEABLM CS(=O)(=O)c1c[nH]nc1C[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257209126 549718037 /nfs/dbraw/zinc/71/80/37/549718037.db2.gz BPDISRMMOYPNLJ-CQSZACIVSA-N -1 2 351.447 2.407 40 0 FEABLM CS(=O)(=O)c1c[nH]nc1C[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257209126 549718040 /nfs/dbraw/zinc/71/80/40/549718040.db2.gz BPDISRMMOYPNLJ-CQSZACIVSA-N -1 2 351.447 2.407 40 0 FEABLM CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000223369487 548719379 /nfs/dbraw/zinc/71/93/79/548719379.db2.gz YUSBWMJKUXIAJR-UHFFFAOYSA-N -1 2 352.343 2.283 40 0 FEABLM Cc1c(NS(=O)(=O)c2cnn(C3CCOCC3)c2)cccc1C(=O)[O-] ZINC000269638248 329536254 /nfs/dbraw/zinc/53/62/54/329536254.db2.gz BDKOBAJVHJWMGD-UHFFFAOYSA-N -1 2 365.411 2.042 40 0 FEABLM COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000223368934 209192012 /nfs/dbraw/zinc/19/20/12/209192012.db2.gz QNQOPSTWBCTSOK-UHFFFAOYSA-N -1 2 353.327 2.111 40 0 FEABLM COC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000223369008 222776563 /nfs/dbraw/zinc/77/65/63/222776563.db2.gz ZOASBVYICCCAAB-UHFFFAOYSA-N -1 2 353.327 2.111 40 0 FEABLM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000007230425 539451171 /nfs/dbraw/zinc/45/11/71/539451171.db2.gz BTMBZSYYXRVKEN-UHFFFAOYSA-N -1 2 353.327 2.096 40 0 FEABLM COc1ccc(C([O-])=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100404943 536561141 /nfs/dbraw/zinc/56/11/41/536561141.db2.gz ZGMBUQAYCDZHRH-FOCLMDBBSA-N -1 2 368.345 2.256 40 0 FEABLM CC(=O)Nc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000223370299 548719888 /nfs/dbraw/zinc/71/98/88/548719888.db2.gz PUVBCZKRAXSAMI-UHFFFAOYSA-N -1 2 352.343 2.283 40 0 FEABLM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1OC ZINC000007230503 539452484 /nfs/dbraw/zinc/45/24/84/539452484.db2.gz OOQRAZUMFHZWRI-UHFFFAOYSA-N -1 2 355.343 2.342 40 0 FEABLM Cc1nnc(SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)[O-])[nH]1 ZINC000409195474 570738446 /nfs/dbraw/zinc/73/84/46/570738446.db2.gz VDRGBEBOCQUPAB-FMNNIJNLSA-N -1 2 357.395 2.213 40 0 FEABLM Cc1n[nH]c(SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)[O-])n1 ZINC000409195474 570738448 /nfs/dbraw/zinc/73/84/48/570738448.db2.gz VDRGBEBOCQUPAB-FMNNIJNLSA-N -1 2 357.395 2.213 40 0 FEABLM COc1ccc(C([O-])=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100404945 536568761 /nfs/dbraw/zinc/56/87/61/536568761.db2.gz ZGMBUQAYCDZHRH-NXVVXOECSA-N -1 2 368.345 2.256 40 0 FEABLM Cc1n[nH]c(SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)[O-])n1 ZINC000006588199 539430674 /nfs/dbraw/zinc/43/06/74/539430674.db2.gz VDRGBEBOCQUPAB-OXBCTQFSSA-N -1 2 357.395 2.213 40 0 FEABLM Cc1nnc(SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)[O-])[nH]1 ZINC000006588199 539430677 /nfs/dbraw/zinc/43/06/77/539430677.db2.gz VDRGBEBOCQUPAB-OXBCTQFSSA-N -1 2 357.395 2.213 40 0 FEABLM