smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000758168791 577617359 /nfs/dbraw/zinc/61/73/59/577617359.db2.gz GVTWEPPANUMFKU-UHFFFAOYSA-N -2 3 343.332 2.329 10 10 EECEHL COc1ccccc1[C@H](NCc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-] ZINC000756359723 577842703 /nfs/dbraw/zinc/84/27/03/577842703.db2.gz FAOIMSWFRKMMIU-HNNXBMFYSA-N -2 3 332.312 2.225 10 10 EECEHL [O-]c1c(Br)cccc1CNC1(c2nnn[n-]2)CCCC1 ZINC000735407102 578152383 /nfs/dbraw/zinc/15/23/83/578152383.db2.gz CBZFEKBQUYAULF-UHFFFAOYSA-N -2 3 338.209 2.227 10 10 EECEHL O=C(NCc1c([O-])cccc1F)c1nn(-c2cccc(F)c2)cc1[O-] ZINC001456031068 1109057502 /nfs/dbraw/zinc/05/75/02/1109057502.db2.gz WMXIMLFJYKKGOK-UHFFFAOYSA-N -2 3 345.305 2.492 10 10 EECEHL Cc1ccc(-c2n[nH]c(=O)[n-]2)cc1NC(=O)c1ccc(C)c(O)c1[O-] ZINC001567972264 1124211513 /nfs/dbraw/zinc/21/15/13/1124211513.db2.gz MCNIFUCXCYXBJR-UHFFFAOYSA-N -2 3 340.339 2.458 10 10 EECEHL O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033414009 463420614 /nfs/dbraw/zinc/42/06/14/463420614.db2.gz PLSRKHHUJPQQGA-UONOGXRCSA-N -2 3 345.263 2.086 10 10 EECEHL O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033414009 463420620 /nfs/dbraw/zinc/42/06/20/463420620.db2.gz PLSRKHHUJPQQGA-UONOGXRCSA-N -2 3 345.263 2.086 10 10 EECEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)ccc1[O-] ZINC000775285956 577434101 /nfs/dbraw/zinc/43/41/01/577434101.db2.gz GHUPXGUTMRFFGA-UHFFFAOYSA-N -2 3 336.325 2.036 10 10 EECEHL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)Cc1noc2ccccc21 ZINC000776434384 577459834 /nfs/dbraw/zinc/45/98/34/577459834.db2.gz DBTBGQDWNBKTBA-UHFFFAOYSA-N -2 3 348.336 2.174 10 10 EECEHL C[C@H]1CCCc2nc(S(=O)(=O)[N-]c3ccc([O-])cc3F)cn21 ZINC000841678020 1315594933 /nfs/dbraw/zinc/59/49/33/1315594933.db2.gz ZCRAETYAOPTFRR-VIFPVBQESA-N -2 3 325.365 2.426 10 10 EECEHL O=C(Nc1nc(Br)ccc1[O-])c1c([O-])c(O)ccc1F ZINC001641401665 1352721125 /nfs/dbraw/zinc/72/11/25/1352721125.db2.gz XFGJTMQCBBGWMQ-UHFFFAOYSA-N -2 3 343.108 2.352 10 10 EECEHL NC(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC001324066929 1333599484 /nfs/dbraw/zinc/59/94/84/1333599484.db2.gz XEMPTLVFOAAFHN-UHFFFAOYSA-N -2 3 344.751 2.084 10 10 EECEHL Nc1cc2[n-]c3nc(=O)[n-]c(=O)c-3nc2cc1N=Nc1ccccc1 ZINC000006188281 462680148 /nfs/dbraw/zinc/68/01/48/462680148.db2.gz PKNWJYZECZUNJM-GHVJWSGMSA-N -2 3 333.311 2.157 10 10 EECEHL CCN(CC(=O)OC)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000728708564 576520291 /nfs/dbraw/zinc/52/02/91/576520291.db2.gz AEYDSQJZNKUQME-UHFFFAOYSA-N -2 3 343.379 2.324 10 10 EECEHL CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000775286325 577434104 /nfs/dbraw/zinc/43/41/04/577434104.db2.gz OOZFWMFPYKXHGF-UHFFFAOYSA-N -2 3 338.341 2.500 10 10 EECEHL Cc1ccc([O-])c(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)n1 ZINC000728910278 576559378 /nfs/dbraw/zinc/55/93/78/576559378.db2.gz PTSYCCNVXQDCPL-YRNVUSSQSA-N -2 3 338.410 2.162 10 10 EECEHL CCn1nccc1S(=O)(=O)[N-]c1ccc([O-])c(COC(C)C)c1 ZINC000290467778 464119699 /nfs/dbraw/zinc/11/96/99/464119699.db2.gz GDNWIEMMEWBDFI-UHFFFAOYSA-N -2 3 339.417 2.334 10 10 EECEHL Cc1nc(C=Cc2ccc3c(c2)CCN3C)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503657 464060894 /nfs/dbraw/zinc/06/08/94/464060894.db2.gz BBGJMHNEIDHFQZ-QPJJXVBHSA-N -2 3 339.395 2.258 10 10 EECEHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1F ZINC000775285790 577434161 /nfs/dbraw/zinc/43/41/61/577434161.db2.gz CCMKVHVHUIJQBH-UHFFFAOYSA-N -2 3 342.304 2.249 10 10 EECEHL O=C(CSc1n[n-]c(=S)s1)NCc1c([O-])cccc1F ZINC001652295868 1354085782 /nfs/dbraw/zinc/08/57/82/1354085782.db2.gz UBOPNTXIHWTEEU-UHFFFAOYSA-N -2 3 331.419 2.080 10 10 EECEHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1C ZINC000775287580 577434144 /nfs/dbraw/zinc/43/41/44/577434144.db2.gz CXALDFMFXDWODO-UHFFFAOYSA-N -2 3 338.341 2.418 10 10 EECEHL CC(=O)c1cc(F)cc(CN2C[C@H](C(=O)[O-])[C@@H](C(F)(F)F)C2)c1[O-] ZINC000872168888 1198068173 /nfs/dbraw/zinc/06/81/73/1198068173.db2.gz BLTMHOVEBDUOJB-RYUDHWBXSA-N -2 3 349.280 2.429 10 10 EECEHL O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000821139836 786617130 /nfs/dbraw/zinc/61/71/30/786617130.db2.gz HIIHNOQNGGUPNG-UHFFFAOYSA-N -3 3 347.270 2.309 10 10 EECEHL Cc1nc(S(=O)(=O)[N-]c2ccc([O-])c(COC(C)C)c2)c[nH]1 ZINC000290513206 464122033 /nfs/dbraw/zinc/12/20/33/464122033.db2.gz LWMXUOPRIBZRFZ-UHFFFAOYSA-N -2 3 325.390 2.150 10 10 EECEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)COC3)ccc1[O-] ZINC000775289555 577434252 /nfs/dbraw/zinc/43/42/52/577434252.db2.gz WBSCLQGWSVFTES-UHFFFAOYSA-N -2 3 336.325 2.131 10 10 EECEHL COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C(C)=O)cc1 ZINC000758775079 577631055 /nfs/dbraw/zinc/63/10/55/577631055.db2.gz QUDRXNUZGPNEMO-UHFFFAOYSA-N -2 3 349.364 2.182 10 10 EECEHL O=C(NCc1c([O-])cccc1F)c1ccc2c(=O)[nH]c(=S)[n-]c2c1 ZINC001458028571 1109823825 /nfs/dbraw/zinc/82/38/25/1109823825.db2.gz PVLAXWOBCFUTBF-UHFFFAOYSA-N -2 3 345.355 2.399 10 10 EECEHL O=C(NCc1c([O-])cccc1F)c1ncc(Br)cc1[O-] ZINC001303875880 1331369179 /nfs/dbraw/zinc/36/91/79/1331369179.db2.gz QLNNXVPNITVYLU-UHFFFAOYSA-N -2 3 341.136 2.324 10 10 EECEHL COCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000775286335 577434141 /nfs/dbraw/zinc/43/41/41/577434141.db2.gz PGXPVRUEMUIDHS-UHFFFAOYSA-N -2 3 338.341 2.248 10 10 EECEHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000775286473 577434118 /nfs/dbraw/zinc/43/41/18/577434118.db2.gz UHXJAWFZHMYYSX-UHFFFAOYSA-N -2 3 338.341 2.418 10 10 EECEHL CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1cnn(CC2CC2)c1 ZINC000777648773 577484075 /nfs/dbraw/zinc/48/40/75/577484075.db2.gz DFEUCYCHDCDCQI-UHFFFAOYSA-N -2 3 335.385 2.002 10 10 EECEHL O=[N+]([O-])c1cc(Cl)cc(CNC2(c3nn[n-]n3)CCCC2)c1[O-] ZINC000735408992 578152584 /nfs/dbraw/zinc/15/25/84/578152584.db2.gz ZVPHNUDXJWFQDT-UHFFFAOYSA-N -2 3 338.755 2.026 10 10 EECEHL O=[N+]([O-])c1cc(Cl)cc(CNC2(c3nnn[n-]3)CCCC2)c1[O-] ZINC000735408992 578152585 /nfs/dbraw/zinc/15/25/85/578152585.db2.gz ZVPHNUDXJWFQDT-UHFFFAOYSA-N -2 3 338.755 2.026 10 10 EECEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1[O-] ZINC000133743489 1202234808 /nfs/dbraw/zinc/23/48/08/1202234808.db2.gz UMZHIJMCZZSZFU-UHFFFAOYSA-N -2 3 330.268 2.379 10 10 EECEHL COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c(C)c1 ZINC000758169354 577617402 /nfs/dbraw/zinc/61/74/02/577617402.db2.gz PYRNHWFAOJZZHE-UHFFFAOYSA-N -2 3 339.344 2.427 10 10 EECEHL CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000766046804 577511694 /nfs/dbraw/zinc/51/16/94/577511694.db2.gz CYGSTSSVLGWHQD-UHFFFAOYSA-N -2 3 343.792 2.091 10 10 EECEHL COc1ccccc1[C@@H](NCc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-] ZINC000756359726 577842677 /nfs/dbraw/zinc/84/26/77/577842677.db2.gz FAOIMSWFRKMMIU-OAHLLOKOSA-N -2 3 332.312 2.225 10 10 EECEHL O=C(NCCc1c(F)cc([O-])cc1F)c1c([O-])c(O)ccc1F ZINC001611669489 1352303581 /nfs/dbraw/zinc/30/35/81/1352303581.db2.gz ZNPDOMWYFKUENP-UHFFFAOYSA-N -2 3 327.258 2.193 10 10 EECEHL Cc1ccc([O-])c(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)n1 ZINC000728910277 576559357 /nfs/dbraw/zinc/55/93/57/576559357.db2.gz PTSYCCNVXQDCPL-XFFZJAGNSA-N -2 3 338.410 2.162 10 10 EECEHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1F ZINC000390379217 1253445593 /nfs/dbraw/zinc/44/55/93/1253445593.db2.gz UMNPVXSTCPICBM-UHFFFAOYSA-N -2 3 341.316 2.039 10 10 EECEHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2cccc(N3CCOCC3)c2)c1 ZINC000057119944 132198732 /nfs/dbraw/zinc/19/87/32/132198732.db2.gz ZAWMBHWMMHODCW-UHFFFAOYSA-N -2 3 348.424 2.338 10 10 EECEHL C[C@@H]1CCCc2nc(S(=O)(=O)[N-]c3ccc([O-])cc3F)cn21 ZINC000841678019 1315594629 /nfs/dbraw/zinc/59/46/29/1315594629.db2.gz ZCRAETYAOPTFRR-SECBINFHSA-N -2 3 325.365 2.426 10 10 EECEHL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCO2 ZINC000776434341 577459867 /nfs/dbraw/zinc/45/98/67/577459867.db2.gz COBBXFSSMWXJFZ-UHFFFAOYSA-N -2 3 349.364 2.216 10 10 EECEHL Cc1cnc(C(=O)NCc2cccc(Br)c2[O-])c([O-])c1 ZINC000765770874 577506825 /nfs/dbraw/zinc/50/68/25/577506825.db2.gz RNZWMWGMHDHZTJ-UHFFFAOYSA-N -2 3 337.173 2.494 10 10 EECEHL COc1cc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)ccc1F ZINC000788065248 807355119 /nfs/dbraw/zinc/35/51/19/807355119.db2.gz BIUMREYZWXFPQH-UHFFFAOYSA-N -2 3 342.304 2.249 10 10 EECEHL Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NCc1cccc(Cl)c1[O-] ZINC001653567276 1354127703 /nfs/dbraw/zinc/12/77/03/1354127703.db2.gz SDZYRHBARKRKOF-UHFFFAOYSA-N -2 3 325.777 2.068 10 10 EECEHL Cc1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])ccc1F ZINC000776434312 577459871 /nfs/dbraw/zinc/45/98/71/577459871.db2.gz CAHXNGGEEDCRGV-UHFFFAOYSA-N -2 3 325.317 2.339 10 10 EECEHL COc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)ccc1O ZINC000795362342 1212012659 /nfs/dbraw/zinc/01/26/59/1212012659.db2.gz NROQXXSBGDSSJK-UHFFFAOYSA-N -2 3 337.353 2.208 10 10 EECEHL COC(=O)c1cc(C)ccc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000758168572 577617365 /nfs/dbraw/zinc/61/73/65/577617365.db2.gz CPUFFWWLVVNPSJ-UHFFFAOYSA-N -2 3 339.344 2.427 10 10 EECEHL Cc1ccc(-c2n[nH]c(=O)[n-]2)cc1NC(=O)c1cccc(O)c1[O-] ZINC001448219482 1104201165 /nfs/dbraw/zinc/20/11/65/1104201165.db2.gz NUZIBOCAYDPCAC-UHFFFAOYSA-N -2 3 326.312 2.149 10 10 EECEHL COCc1cccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000775286442 577434192 /nfs/dbraw/zinc/43/41/92/577434192.db2.gz RSUMPVDGKBABMT-UHFFFAOYSA-N -2 3 338.341 2.248 10 10 EECEHL