smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 ZINC000064528229 562707274 /nfs/dbraw/zinc/70/72/74/562707274.db2.gz NHSFQIHOYMIPMW-UHFFFAOYSA-N 0 2 608.686 3.284 20 0 in-vivo KGADLN COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)NCC(C)(C)[NH+]3CCOCC3)ccc2OC)cc1Cl ZINC000514295291 1059195874 /nfs/dbraw/zinc/19/58/74/1059195874.db2.gz BSHKJHMBQKQGHL-UHFFFAOYSA-N 0 2 542.054 3.007 20 0 KGADLN COCCn1c(-c2cc(Br)c(O)c(Br)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C ZINC000514295989 1059200491 /nfs/dbraw/zinc/20/04/91/1059200491.db2.gz DQVDVHJTRXHKIS-UHFFFAOYSA-N 0 2 516.190 3.499 20 0 KGADLN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000514297048 1059208301 /nfs/dbraw/zinc/20/83/01/1059208301.db2.gz MRRFEMGFKNJQJP-UHFFFAOYSA-N 0 2 562.508 3.126 20 0 KGADLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000514297347 1059218449 /nfs/dbraw/zinc/21/84/49/1059218449.db2.gz SBXKNPYZFGTDJW-NRFANRHFSA-N 0 2 566.474 3.112 20 0 KGADLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000514297350 1059218381 /nfs/dbraw/zinc/21/83/81/1059218381.db2.gz SBXKNPYZFGTDJW-OAQYLSRUSA-N 0 2 566.474 3.112 20 0 KGADLN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(OC)c(OC)cc1Br ZINC000514299985 1059237141 /nfs/dbraw/zinc/23/71/41/1059237141.db2.gz JVCIKAXWDMJKEO-UHFFFAOYSA-N 0 2 549.465 3.450 20 0 KGADLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000514379031 1059328794 /nfs/dbraw/zinc/32/87/94/1059328794.db2.gz LTSNVFQEQNGXKB-UHFFFAOYSA-N 0 2 591.737 3.207 20 0 KGADLN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccccc1C(F)(F)F ZINC000514379662 1059340199 /nfs/dbraw/zinc/34/01/99/1059340199.db2.gz CJIXGYPODOGGRK-UHFFFAOYSA-N 0 2 548.483 3.468 20 0 KGADLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000514380327 1059334563 /nfs/dbraw/zinc/33/45/63/1059334563.db2.gz HZFOTRFWPCQSEU-KBPBESRZSA-N 0 2 519.439 3.056 20 0 KGADLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000514380331 1059334366 /nfs/dbraw/zinc/33/43/66/1059334366.db2.gz HZFOTRFWPCQSEU-OKILXGFUSA-N 0 2 519.439 3.056 20 0 KGADLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000514380333 1059334492 /nfs/dbraw/zinc/33/44/92/1059334492.db2.gz HZFOTRFWPCQSEU-ZIAGYGMSSA-N 0 2 519.439 3.056 20 0 KGADLN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(Cl)cc2F)c1 ZINC000514380474 1059295365 /nfs/dbraw/zinc/29/53/65/1059295365.db2.gz LQSFSKIOERBYJI-UHFFFAOYSA-N 0 2 506.021 3.147 20 0 KGADLN CCCn1c2nc(-c3cc(Br)c(O)c(Br)c3)n(CCOC)c2c(=O)[nH]c1=O ZINC000514381895 1059424095 /nfs/dbraw/zinc/42/40/95/1059424095.db2.gz WQNFHVOEZAAVJI-UHFFFAOYSA-N 0 2 502.163 3.253 20 0 KGADLN CSCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514387009 1059369380 /nfs/dbraw/zinc/36/93/80/1059369380.db2.gz CIRVUKQUQHIWCO-FGTMMUONSA-N 0 2 522.674 3.179 20 0 KGADLN CSCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514387010 1059370006 /nfs/dbraw/zinc/37/00/06/1059370006.db2.gz CIRVUKQUQHIWCO-KSZLIROESA-N 0 2 522.674 3.179 20 0 KGADLN CSCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514387011 1059369816 /nfs/dbraw/zinc/36/98/16/1059369816.db2.gz CIRVUKQUQHIWCO-KZNAEPCWSA-N 0 2 522.674 3.179 20 0 KGADLN CSCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514387012 1059369860 /nfs/dbraw/zinc/36/98/60/1059369860.db2.gz CIRVUKQUQHIWCO-OKZBNKHCSA-N 0 2 522.674 3.179 20 0 KGADLN CCOc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000514388619 1059385712 /nfs/dbraw/zinc/38/57/12/1059385712.db2.gz RIBGSRFQDYJYRX-UHFFFAOYSA-N 0 2 501.435 3.275 20 0 KGADLN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCC(=O)OC(C)C)ccc2OC)cc1Cl ZINC000514389918 1059391965 /nfs/dbraw/zinc/39/19/65/1059391965.db2.gz RLMHZUQQSUBWDX-UHFFFAOYSA-N 0 2 514.984 3.238 20 0 KGADLN COc1ccc(-c2cc3[nH]c(CSc4nnc(C[C@H]5CCS(=O)(=O)C5)n4C)nc(=O)c3s2)cc1 ZINC000514391452 1059407763 /nfs/dbraw/zinc/40/77/63/1059407763.db2.gz JZWADRPVXYOPCJ-CYBMUJFWSA-N 0 2 517.658 3.058 20 0 KGADLN COc1ccc(-c2cc3[nH]c(CSc4nnc(C[C@@H]5CCS(=O)(=O)C5)n4C)nc(=O)c3s2)cc1 ZINC000514391453 1059407936 /nfs/dbraw/zinc/40/79/36/1059407936.db2.gz JZWADRPVXYOPCJ-ZDUSSCGKSA-N 0 2 517.658 3.058 20 0 KGADLN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCc3nnc4n3CCCCC4)ccc2OC)cc1Cl ZINC000514394277 1059494240 /nfs/dbraw/zinc/49/42/40/1059494240.db2.gz RXNZWGQQYIIWHI-UHFFFAOYSA-N 0 2 550.037 3.415 20 0 KGADLN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c1 ZINC000514394587 1059514497 /nfs/dbraw/zinc/51/44/97/1059514497.db2.gz OUOLVEJTTFJRFY-HVETUWLQSA-N 0 2 532.615 3.460 20 0 KGADLN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c1 ZINC000514394588 1059514606 /nfs/dbraw/zinc/51/46/06/1059514606.db2.gz OUOLVEJTTFJRFY-SSKFGXFMSA-N 0 2 532.615 3.460 20 0 KGADLN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c1 ZINC000514394589 1059514575 /nfs/dbraw/zinc/51/45/75/1059514575.db2.gz OUOLVEJTTFJRFY-USCONSEESA-N 0 2 532.615 3.460 20 0 KGADLN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c1 ZINC000514394590 1059514460 /nfs/dbraw/zinc/51/44/60/1059514460.db2.gz OUOLVEJTTFJRFY-XGRCMKMKSA-N 0 2 532.615 3.460 20 0 KGADLN