smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](Nc2ccc(C)cc2)P(=O)([O-])[O-])cc1 ZINC000012523021 431513224 /nfs/dbraw/zinc/51/32/24/431513224.db2.gz LXDWJTRRDNMVJP-OAHLLOKOSA-N -2 1 307.286 3.292 50 0 DGAAML O=S(=O)([N-]c1cc(F)cc(F)c1)c1cccc(Cl)c1[O-] ZINC000253405955 186307711 /nfs/dbraw/zinc/30/77/11/186307711.db2.gz UPALPJOBTIEZQJ-UHFFFAOYSA-N -2 1 319.716 3.125 50 0 DGAAML Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])cc1C ZINC000013464577 431556657 /nfs/dbraw/zinc/55/66/57/431556657.db2.gz VVGFGKDNSGKFAJ-UHFFFAOYSA-N -2 1 319.382 3.111 50 0 DGAAML O=C([O-])c1ccc2ncc(C(=O)[O-])c(Nc3ccccc3)c2c1 ZINC000005510772 181251192 /nfs/dbraw/zinc/25/11/92/181251192.db2.gz KKFXVJKKIUBOKR-UHFFFAOYSA-N -2 1 308.293 3.375 50 0 DGAAML O=C([O-])CCc1cc2c(cc1[O-])oc(=O)cc2-c1ccccc1 ZINC000032634049 431785503 /nfs/dbraw/zinc/78/55/03/431785503.db2.gz ANHFSWPHLAPWBN-UHFFFAOYSA-N -2 1 310.305 3.183 50 0 biogenic,in-vitro DGAAML CCCc1cc(=O)[n-]c(S[C@H](C(=O)[O-])c2ccccc2)n1 ZINC000006380043 181335833 /nfs/dbraw/zinc/33/58/33/181335833.db2.gz BBPVBBRAZXUBHR-ZDUSSCGKSA-N -2 1 304.371 3.053 50 0 DGAAML COc1ccc([C@@H](Nc2ccc(C)cc2)P(=O)([O-])[O-])cc1 ZINC000012523020 431513081 /nfs/dbraw/zinc/51/30/81/431513081.db2.gz LXDWJTRRDNMVJP-HNNXBMFYSA-N -2 1 307.286 3.292 50 0 DGAAML O=C([O-])CCOc1cccc(/C=C\C(=O)c2ccc([O-])cc2)c1 ZINC000096400922 304057194 /nfs/dbraw/zinc/05/71/94/304057194.db2.gz UMHBLXQTPXTXLV-WTKPLQERSA-N -2 1 312.321 3.142 50 0 DGAAML CCCC[C@@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)C(=O)[O-] ZINC000033689777 431813924 /nfs/dbraw/zinc/81/39/24/431813924.db2.gz QPWWUYHVJUXKJM-CYBMUJFWSA-N -2 1 318.398 3.172 50 0 DGAAML CCCC[C@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)C(=O)[O-] ZINC000033689774 431814272 /nfs/dbraw/zinc/81/42/72/431814272.db2.gz QPWWUYHVJUXKJM-ZDUSSCGKSA-N -2 1 318.398 3.172 50 0 DGAAML CCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000007055779 431329664 /nfs/dbraw/zinc/32/96/64/431329664.db2.gz MJXQIKROHQYNGK-UHFFFAOYSA-N -2 1 319.382 3.138 50 0 DGAAML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000005582740 181260335 /nfs/dbraw/zinc/26/03/35/181260335.db2.gz RMWNZLUJGMUPHA-UHFFFAOYSA-N -2 1 319.382 3.111 50 0 DGAAML CC[C@H](Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1)C(=O)[O-] ZINC000020029258 182181308 /nfs/dbraw/zinc/18/13/08/182181308.db2.gz HDXVIKANZQATQE-ZDUSSCGKSA-N -2 1 318.398 3.037 50 0 DGAAML O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1cccc2ccccc21 ZINC000002505778 431255832 /nfs/dbraw/zinc/25/58/32/431255832.db2.gz OBZYGVHHXAUOGT-LBPRGKRZSA-N -2 1 311.259 3.034 50 0 DGAAML CCCc1cc(=O)[n-]c(S[C@@H](C(=O)[O-])c2ccccc2)n1 ZINC000006380045 181335928 /nfs/dbraw/zinc/33/59/28/181335928.db2.gz BBPVBBRAZXUBHR-CYBMUJFWSA-N -2 1 304.371 3.053 50 0 DGAAML COc1cc(/C=C/c2ncc(C(=O)[O-])s2)cc(Cl)c1[O-] ZINC000058161788 184082833 /nfs/dbraw/zinc/08/28/33/184082833.db2.gz QYPZONZKOAIEDU-NSCUHMNNSA-N -2 1 311.746 3.379 50 0 DGAAML O=C([O-])c1ccc(NC(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000001727155 431238026 /nfs/dbraw/zinc/23/80/26/431238026.db2.gz SWKXCTAJZNFNOX-UHFFFAOYSA-N -2 1 307.305 3.496 50 0 DGAAML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000000582598 431205282 /nfs/dbraw/zinc/20/52/82/431205282.db2.gz SMTIQTUIIAWELP-UHFFFAOYSA-N -2 1 319.382 3.111 50 0 DGAAML CC(C)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000005234956 431307586 /nfs/dbraw/zinc/30/75/86/431307586.db2.gz LEPVVVNGFNERGV-UHFFFAOYSA-N -2 1 319.382 3.309 50 0 DGAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])c1 ZINC000013464575 431556331 /nfs/dbraw/zinc/55/63/31/431556331.db2.gz QFANMIZYTHPIAI-UHFFFAOYSA-N -2 1 319.382 3.111 50 0 DGAAML CCc1cccc(C)c1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000013341787 431555495 /nfs/dbraw/zinc/55/54/95/431555495.db2.gz NXLMUXLGMWCKKF-UHFFFAOYSA-N -2 1 319.382 3.056 50 0 DGAAML O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1cccc2ccccc21 ZINC000004072846 181069581 /nfs/dbraw/zinc/06/95/81/181069581.db2.gz OBZYGVHHXAUOGT-GFCCVEGCSA-N -2 1 311.259 3.034 50 0 DGAAML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000000582474 431204953 /nfs/dbraw/zinc/20/49/53/431204953.db2.gz NRTJENABORLPEN-UHFFFAOYSA-N -2 1 319.382 3.111 50 0 DGAAML CCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000007708918 431360229 /nfs/dbraw/zinc/36/02/29/431360229.db2.gz ZAFUIFHPPSFSCY-UHFFFAOYSA-N -2 1 319.382 3.056 50 0 DGAAML CCCc1ccc([N-]S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1 ZINC000014965014 431597497 /nfs/dbraw/zinc/59/74/97/431597497.db2.gz LZDCSXYOKAIIJO-UHFFFAOYSA-N -2 1 319.382 3.138 50 0 in-vivo DGAAML CC[C@@H](Sc1nc(C)c(Cc2ccccc2)c(=O)[n-]1)C(=O)[O-] ZINC000020029257 182181256 /nfs/dbraw/zinc/18/12/56/182181256.db2.gz HDXVIKANZQATQE-CYBMUJFWSA-N -2 1 318.398 3.037 50 0 DGAAML CC(C)c1ccc([C@@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F)cc1 ZINC000004085626 181071112 /nfs/dbraw/zinc/07/11/12/181071112.db2.gz USXCOSPARFHTLV-LLVKDONJSA-N -2 1 303.280 3.004 50 0 DGAAML CC1=Nc2ccccc2C1=NNc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000004071573 400084195 /nfs/dbraw/zinc/08/41/95/400084195.db2.gz YCKLQNWEBXTQFJ-UHFFFAOYSA-N -2 1 323.308 3.005 50 0 DGAAML CC(C)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000007056163 431330896 /nfs/dbraw/zinc/33/08/96/431330896.db2.gz TYKCPRMAOZYIQP-UHFFFAOYSA-N -2 1 319.382 3.309 50 0 DGAAML CCc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000007708587 431359301 /nfs/dbraw/zinc/35/93/01/431359301.db2.gz DCIJAZGWSDHWED-UHFFFAOYSA-N -2 1 319.382 3.056 50 0 DGAAML CC(C)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000007055484 333002611 /nfs/dbraw/zinc/00/26/11/333002611.db2.gz ICVXZEZCOKCKJB-UHFFFAOYSA-N -2 1 319.382 3.309 50 0 DGAAML CC(C)c1ccc([N-]S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1 ZINC000071977183 431323035 /nfs/dbraw/zinc/32/30/35/431323035.db2.gz GFWFBAWLZSXCEO-UHFFFAOYSA-N -2 1 319.382 3.309 50 0 DGAAML CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000071818092 431293497 /nfs/dbraw/zinc/29/34/97/431293497.db2.gz ZCWCDYBUCRUSGY-UHFFFAOYSA-N -2 1 319.382 3.309 50 0 DGAAML CC(C)c1ccc([C@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F)cc1 ZINC000002384386 431251552 /nfs/dbraw/zinc/25/15/52/431251552.db2.gz USXCOSPARFHTLV-NSHDSACASA-N -2 1 303.280 3.004 50 0 DGAAML