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(c1ccco1)[C@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1ccco1 ZINC001228971978 1375728117 /nfs/dbraw/zinc/72/81/17/1375728117.db2.gz TYEKVSPMTXWHDS-MRXNPFEDSA-N -1 2 345.263 3.195 20 5 EGBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2[n-]c(=S)oc2c1 ZINC000089531556 1292772506 /nfs/dbraw/zinc/77/25/06/1292772506.db2.gz JPOACUMISJFKPM-UHFFFAOYSA-N -1 2 331.309 3.356 20 5 EGBDLM O=C([O-])c1ccc2oc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)nc2c1 ZINC000549628097 315099373 /nfs/dbraw/zinc/09/93/73/315099373.db2.gz GLFWQQKRLFRSMO-KXFIGUGUSA-N -1 2 326.264 3.310 20 5 EGBDLM O=C([O-])C/C(=C\c1cc(O)ccc1[N+](=O)[O-])c1nc2ccccc2o1 ZINC000448114037 309998285 /nfs/dbraw/zinc/99/82/85/309998285.db2.gz PERJBGUFTVWMLO-YRNVUSSQSA-N -1 2 340.291 3.457 20 5 EGBDLM O=C(Nc1cc(Cl)c(O)cc1F)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000805256674 1317334842 /nfs/dbraw/zinc/33/48/42/1317334842.db2.gz SIPUYDWQMYRAOL-UHFFFAOYSA-N -1 2 326.667 3.051 20 5 EGBDLM O=C([O-])C1(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCCCC1 ZINC000013469626 275121086 /nfs/dbraw/zinc/12/10/86/275121086.db2.gz NWLALZWAHQIFSJ-UHFFFAOYSA-N -1 2 336.344 3.054 20 5 EGBDLM O=C([O-])C/C(=C\c1ccc([N+](=O)[O-])c(O)c1)c1nc2ccccc2o1 ZINC000353803231 456914103 /nfs/dbraw/zinc/91/41/03/456914103.db2.gz XAOBINQDBKOMLM-YRNVUSSQSA-N -1 2 340.291 3.457 20 5 EGBDLM CC(C)c1nc(/C=C/c2ccc(O)c([N+](=O)[O-])c2)ncc1C(=O)[O-] ZINC000172554994 275197148 /nfs/dbraw/zinc/19/71/48/275197148.db2.gz JSJJZFZUZLUCKW-GQCTYLIASA-N -1 2 329.312 3.082 20 5 EGBDLM O=c1cc(C[N@H+](Cc2ccccc2[N+](=O)[O-])C2CC2)nc(C2CC2)[nH]1 ZINC000459371530 458348347 /nfs/dbraw/zinc/34/83/47/458348347.db2.gz TULDBXJQBFSLMQ-UHFFFAOYSA-N -1 2 340.383 3.132 20 5 EGBDLM C[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1[N+](=O)[O-] ZINC001234333786 1376812126 /nfs/dbraw/zinc/81/21/26/1376812126.db2.gz ZHTWSZBBLLUHBN-JTQLQIEISA-N -1 2 339.240 3.206 20 5 EGBDLM C[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1[N+](=O)[O-] ZINC001234333786 1376812129 /nfs/dbraw/zinc/81/21/29/1376812129.db2.gz ZHTWSZBBLLUHBN-JTQLQIEISA-N -1 2 339.240 3.206 20 5 EGBDLM CC(C)c1nc(/C=C\c2ccc([N+](=O)[O-])c(O)c2)ncc1C(=O)[O-] ZINC000255366775 455866604 /nfs/dbraw/zinc/86/66/04/455866604.db2.gz OWNZYNZLOOPTCT-XQRVVYSFSA-N -1 2 329.312 3.082 20 5 EGBDLM Cc1cc2nc3nc(=O)[nH]c(O[C@H](C)C4=CC=C[CH]4)c3nc2cc1C ZINC001228687102 1375641404 /nfs/dbraw/zinc/64/14/04/1375641404.db2.gz RSZWYXAXWXZCRO-GFCCVEGCSA-N -1 2 333.371 3.363 20 5 EGBDLM O=C([O-])C/C(=C/c1ccc([N+](=O)[O-])c(O)c1)c1nc2ccccc2o1 ZINC000353803227 456914255 /nfs/dbraw/zinc/91/42/55/456914255.db2.gz XAOBINQDBKOMLM-XFFZJAGNSA-N -1 2 340.291 3.457 20 5 EGBDLM O=C([O-])c1cccc2oc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)nc21 ZINC000619864646 460456324 /nfs/dbraw/zinc/45/63/24/460456324.db2.gz PUINRISXENTXQI-ALCCZGGFSA-N -1 2 326.264 3.310 20 5 EGBDLM O=C(Nc1cc(F)cc(Cl)c1O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000353890460 456952720 /nfs/dbraw/zinc/95/27/20/456952720.db2.gz OYUMUSSBEMGAIM-UHFFFAOYSA-N -1 2 326.667 3.051 20 5 EGBDLM CC(C)c1nc(/C=C\c2ccc(O)c([N+](=O)[O-])c2)ncc1C(=O)[O-] ZINC000255319102 308046465 /nfs/dbraw/zinc/04/64/65/308046465.db2.gz JSJJZFZUZLUCKW-XQRVVYSFSA-N -1 2 329.312 3.082 20 5 EGBDLM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1cc(F)c(O)c(F)c1 ZINC000186985882 455859948 /nfs/dbraw/zinc/85/99/48/455859948.db2.gz WNHXOJDWKZGZFW-UHFFFAOYSA-N -1 2 344.657 3.190 20 5 EGBDLM O=C([O-])c1ccc2oc(/C=C/c3ccc([N+](=O)[O-])c(O)c3)nc2c1 ZINC000549628098 315099376 /nfs/dbraw/zinc/09/93/76/315099376.db2.gz GLFWQQKRLFRSMO-QHHAFSJGSA-N -1 2 326.264 3.310 20 5 EGBDLM C[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1[N+](=O)[O-] ZINC001234333787 1376813751 /nfs/dbraw/zinc/81/37/51/1376813751.db2.gz ZHTWSZBBLLUHBN-SNVBAGLBSA-N -1 2 339.240 3.206 20 5 EGBDLM C[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1[N+](=O)[O-] ZINC001234333787 1376813755 /nfs/dbraw/zinc/81/37/55/1376813755.db2.gz ZHTWSZBBLLUHBN-SNVBAGLBSA-N -1 2 339.240 3.206 20 5 EGBDLM O=C([O-])c1ccc2oc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)nc2c1 ZINC000439271782 309830015 /nfs/dbraw/zinc/83/00/15/309830015.db2.gz JQVFGFDMLXEFQX-QHHAFSJGSA-N -1 2 326.264 3.310 20 5 EGBDLM O=C([O-])c1ccc2oc(/C=C\c3ccc(O)c([N+](=O)[O-])c3)nc2c1 ZINC000439271780 309829983 /nfs/dbraw/zinc/82/99/83/309829983.db2.gz JQVFGFDMLXEFQX-KXFIGUGUSA-N -1 2 326.264 3.310 20 5 EGBDLM O=C(c1ccco1)[C@H](Oc1cccc([O-])c1[N+](=O)[O-])c1ccco1 ZINC001225619804 1375133252 /nfs/dbraw/zinc/13/32/52/1375133252.db2.gz JAOVGZQUHKQQIK-MRXNPFEDSA-N -1 2 329.264 3.489 20 5 EGBDLM O=C([O-])c1cccc2oc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)nc21 ZINC000439276231 309830316 /nfs/dbraw/zinc/83/03/16/309830316.db2.gz OLKRETPSMMGQLV-FNORWQNLSA-N -1 2 326.264 3.310 20 5 EGBDLM Cc1cc2nc3nc(=O)[nH]c(O[C@@H](C)C4=CC=C[CH]4)c3nc2cc1C ZINC001228687106 1375640896 /nfs/dbraw/zinc/64/08/96/1375640896.db2.gz RSZWYXAXWXZCRO-LBPRGKRZSA-N -1 2 333.371 3.363 20 5 EGBDLM O=C([O-])c1cccc2oc(/C=C\c3ccc(O)c([N+](=O)[O-])c3)nc21 ZINC000439276230 458683926 /nfs/dbraw/zinc/68/39/26/458683926.db2.gz OLKRETPSMMGQLV-ALCCZGGFSA-N -1 2 326.264 3.310 20 5 EGBDLM Cc1cc(=O)[nH]c(C(C)(C)[NH2+]Cc2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000595516864 459331265 /nfs/dbraw/zinc/33/12/65/459331265.db2.gz BXTMUGHGZDWYFC-UHFFFAOYSA-N -1 2 336.779 3.077 20 5 EGBDLM O=C(c1ccco1)[C@@H](Oc1cccc([O-])c1[N+](=O)[O-])c1ccco1 ZINC001225619803 1375133507 /nfs/dbraw/zinc/13/35/07/1375133507.db2.gz JAOVGZQUHKQQIK-INIZCTEOSA-N -1 2 329.264 3.489 20 5 EGBDLM O=C(Nc1cc(Cl)c(O)cc1F)c1ccc([N+](=O)[O-])cc1[O-] ZINC000805255042 1317334234 /nfs/dbraw/zinc/33/42/34/1317334234.db2.gz LJOPTDXHBSAFCJ-UHFFFAOYSA-N -1 2 326.667 3.051 20 5 EGBDLM O=C([O-])c1cccc2oc(/C=C/c3ccc([N+](=O)[O-])c(O)c3)nc21 ZINC000619864651 460456170 /nfs/dbraw/zinc/45/61/70/460456170.db2.gz PUINRISXENTXQI-FNORWQNLSA-N -1 2 326.264 3.310 20 5 EGBDLM Cc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc2)n1 ZINC000103256662 454546967 /nfs/dbraw/zinc/54/69/67/454546967.db2.gz DDWYIGNEUMUIJE-UHFFFAOYSA-N -1 2 339.311 3.066 20 5 EGBDLM CC(C)c1nc(/C=C/c2ccc([N+](=O)[O-])c(O)c2)ncc1C(=O)[O-] ZINC000172554887 280660350 /nfs/dbraw/zinc/66/03/50/280660350.db2.gz OWNZYNZLOOPTCT-GQCTYLIASA-N -1 2 329.312 3.082 20 5 EGBDLM O=C(c1ccco1)[C@@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1ccco1 ZINC001228971972 1375728886 /nfs/dbraw/zinc/72/88/86/1375728886.db2.gz TYEKVSPMTXWHDS-INIZCTEOSA-N -1 2 345.263 3.195 20 5 EGBDLM CC(C)c1nc(/C=C/c2cc(O)ccc2[N+](=O)[O-])ncc1C(=O)[O-] ZINC000178724673 454969985 /nfs/dbraw/zinc/96/99/85/454969985.db2.gz LPKZFJFRDTVNTC-ZZXKWVIFSA-N -1 2 329.312 3.082 20 5 EGBDLM CCC(CC)c1cc(CNC(=O)c2cccc([N+](=O)[O-])c2[O-])on1 ZINC000130513530 307630025 /nfs/dbraw/zinc/63/00/25/307630025.db2.gz QGEPPWBUIZBGOO-UHFFFAOYSA-N -1 2 333.344 3.122 20 5 EGBDLM