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(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022743011 555949799 /nfs/dbraw/zinc/94/97/99/555949799.db2.gz CKIQQPLEZHYIOT-UHFFFAOYSA-N 1 2 485.566 2.390 40 5 JEBBLO COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000009353317 555117885 /nfs/dbraw/zinc/11/78/85/555117885.db2.gz YXFPVVIKZVIGCR-RZXSNQJFSA-N 1 2 465.462 2.447 40 5 JEBBLO COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000009353317 555117887 /nfs/dbraw/zinc/11/78/87/555117887.db2.gz YXFPVVIKZVIGCR-RZXSNQJFSA-N 1 2 465.462 2.447 40 5 JEBBLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000408628684 569981476 /nfs/dbraw/zinc/98/14/76/569981476.db2.gz ZZSJLWVGCLWKFQ-RMKNXTFCSA-N 1 2 458.540 2.218 40 5 JEBBLO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000034704281 569649497 /nfs/dbraw/zinc/64/94/97/569649497.db2.gz YXFPVVIKZVIGCR-QYRPDUKASA-N 1 2 465.462 2.447 40 5 JEBBLO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000034704281 569649498 /nfs/dbraw/zinc/64/94/98/569649498.db2.gz YXFPVVIKZVIGCR-QYRPDUKASA-N 1 2 465.462 2.447 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009359274 555123083 /nfs/dbraw/zinc/12/30/83/555123083.db2.gz VFSOXSCPZBQZCA-LPSTTYAQSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009359274 555123086 /nfs/dbraw/zinc/12/30/86/555123086.db2.gz VFSOXSCPZBQZCA-LPSTTYAQSA-N 1 2 466.425 2.174 40 5 JEBBLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014276289 555783390 /nfs/dbraw/zinc/78/33/90/555783390.db2.gz BSRQZETWHCMMRE-UHFFFAOYSA-N 1 2 485.566 2.390 40 5 JEBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363615 570168150 /nfs/dbraw/zinc/16/81/50/570168150.db2.gz UGVQCEMQIFUIKE-LJQANCHMSA-O 1 2 454.444 2.409 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000033657550 522976148 /nfs/dbraw/zinc/97/61/48/522976148.db2.gz VQZWMAZCMCEOKZ-YQYRJILISA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000033657550 522976162 /nfs/dbraw/zinc/97/61/62/522976162.db2.gz VQZWMAZCMCEOKZ-YQYRJILISA-N 1 2 466.425 2.174 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[N@H+]1CCC[C@@H]21 ZINC000009359268 555123039 /nfs/dbraw/zinc/12/30/39/555123039.db2.gz VFSOXSCPZBQZCA-HTIQSUCMSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[N@@H+]1CCC[C@@H]21 ZINC000009359268 555123040 /nfs/dbraw/zinc/12/30/40/555123040.db2.gz VFSOXSCPZBQZCA-HTIQSUCMSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[N@H+]1CCC[C@@H]21 ZINC000103555171 569836183 /nfs/dbraw/zinc/83/61/83/569836183.db2.gz VQZWMAZCMCEOKZ-YRAONVGVSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[N@@H+]1CCC[C@@H]21 ZINC000103555171 569836184 /nfs/dbraw/zinc/83/61/84/569836184.db2.gz VQZWMAZCMCEOKZ-YRAONVGVSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000104003473 569839695 /nfs/dbraw/zinc/83/96/95/569839695.db2.gz YXFPVVIKZVIGCR-DBOLQNLKSA-N 1 2 465.462 2.447 40 5 JEBBLO COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000104003473 569839697 /nfs/dbraw/zinc/83/96/97/569839697.db2.gz YXFPVVIKZVIGCR-DBOLQNLKSA-N 1 2 465.462 2.447 40 5 JEBBLO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000139819512 569867356 /nfs/dbraw/zinc/86/73/56/569867356.db2.gz VRWSBHVBQCPPBZ-LJQANCHMSA-N 1 2 489.602 2.199 40 5 JEBBLO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000139819648 569867399 /nfs/dbraw/zinc/86/73/99/569867399.db2.gz VRWSBHVBQCPPBZ-IBGZPJMESA-N 1 2 489.602 2.199 40 5 JEBBLO O=C(NCC[NH+]1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000004722864 526313641 /nfs/dbraw/zinc/31/36/41/526313641.db2.gz FRRZCXOOBLVXBT-UHFFFAOYSA-N 1 2 457.447 2.474 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1 ZINC000013564760 555499728 /nfs/dbraw/zinc/49/97/28/555499728.db2.gz NWPNZZWTMRVCML-UHFFFAOYSA-N 1 2 456.503 2.081 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000035843277 569714414 /nfs/dbraw/zinc/71/44/14/569714414.db2.gz VFSOXSCPZBQZCA-JYISGYRJSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000035843277 569714415 /nfs/dbraw/zinc/71/44/15/569714415.db2.gz VFSOXSCPZBQZCA-JYISGYRJSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009288335 555061854 /nfs/dbraw/zinc/06/18/54/555061854.db2.gz VQZWMAZCMCEOKZ-ZQDYSYBYSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009288335 555061856 /nfs/dbraw/zinc/06/18/56/555061856.db2.gz VQZWMAZCMCEOKZ-ZQDYSYBYSA-N 1 2 466.425 2.174 40 5 JEBBLO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(Nc2nc(C(F)(F)F)cc(=O)[nH]2)CC1 ZINC000013564892 555500124 /nfs/dbraw/zinc/50/01/24/555500124.db2.gz CLWWLAUWZAUTSE-UHFFFAOYSA-N 1 2 470.408 2.221 40 5 JEBBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363614 570168077 /nfs/dbraw/zinc/16/80/77/570168077.db2.gz UGVQCEMQIFUIKE-IBGZPJMESA-O 1 2 454.444 2.409 40 5 JEBBLO