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(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000015971961 556097028 /nfs/dbraw/zinc/09/70/28/556097028.db2.gz SDLRNEKMDVIMAG-HZLPDVBGSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000015971961 556097031 /nfs/dbraw/zinc/09/70/31/556097031.db2.gz SDLRNEKMDVIMAG-HZLPDVBGSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1ccncc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808792 569712127 /nfs/dbraw/zinc/71/21/27/569712127.db2.gz UAADHONVUAJZAA-FCBCXNLDSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1ccncc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808792 569712129 /nfs/dbraw/zinc/71/21/29/569712129.db2.gz UAADHONVUAJZAA-FCBCXNLDSA-N 1 1 454.486 3.898 40 5 JHBBMO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]21 ZINC000217716980 569881160 /nfs/dbraw/zinc/88/11/60/569881160.db2.gz MMQCHVJDLRHDRN-TTZMFTMZSA-N 1 1 484.512 3.907 40 5 JHBBMO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]21 ZINC000217716980 569881161 /nfs/dbraw/zinc/88/11/61/569881161.db2.gz MMQCHVJDLRHDRN-TTZMFTMZSA-N 1 1 484.512 3.907 40 5 JHBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000012640485 195070180 /nfs/dbraw/zinc/07/01/80/195070180.db2.gz OFQFDXJDMMCLGA-UHFFFAOYSA-N 1 1 462.432 3.942 40 5 JHBBMO O=C(c1ccncc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035808790 569712069 /nfs/dbraw/zinc/71/20/69/569712069.db2.gz UAADHONVUAJZAA-ICLZECGLSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1ccncc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035808790 569712070 /nfs/dbraw/zinc/71/20/70/569712070.db2.gz UAADHONVUAJZAA-ICLZECGLSA-N 1 1 454.486 3.898 40 5 JHBBMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000008898180 554788389 /nfs/dbraw/zinc/78/83/89/554788389.db2.gz MTMXWNSHUYEVDH-UHFFFAOYSA-N 1 1 477.974 3.526 40 5 JHBBMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000016681512 521696508 /nfs/dbraw/zinc/69/65/08/521696508.db2.gz PAWXKKJCUGTDMA-UHFFFAOYSA-N 1 1 461.975 3.825 40 5 JHBBMO O=C(C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000012644012 195072988 /nfs/dbraw/zinc/07/29/88/195072988.db2.gz FCOFHZPCPTUQEB-SJGJPPQQSA-N 1 1 481.597 3.797 40 5 JHBBMO O=C(C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2)Nc1ccc([N+](=O)[O-])cc1 ZINC000012644012 195072991 /nfs/dbraw/zinc/07/29/91/195072991.db2.gz FCOFHZPCPTUQEB-SJGJPPQQSA-N 1 1 481.597 3.797 40 5 JHBBMO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000019927818 555542945 /nfs/dbraw/zinc/54/29/45/555542945.db2.gz BTBWJHWUVXDWSX-UHFFFAOYSA-N 1 1 463.878 3.543 40 5 JHBBMO O=C(c1cccnc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165741 569677023 /nfs/dbraw/zinc/67/70/23/569677023.db2.gz SDLRNEKMDVIMAG-ICLZECGLSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1cccnc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165741 569677024 /nfs/dbraw/zinc/67/70/24/569677024.db2.gz SDLRNEKMDVIMAG-ICLZECGLSA-N 1 1 454.486 3.898 40 5 JHBBMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000016033441 556117292 /nfs/dbraw/zinc/11/72/92/556117292.db2.gz REYINSAEJLLHPS-KJJMTIBFSA-N 1 1 475.501 3.734 40 5 JHBBMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000016033441 556117294 /nfs/dbraw/zinc/11/72/94/556117294.db2.gz REYINSAEJLLHPS-KJJMTIBFSA-N 1 1 475.501 3.734 40 5 JHBBMO O=C(c1cccnc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808816 569712218 /nfs/dbraw/zinc/71/22/18/569712218.db2.gz SDLRNEKMDVIMAG-FCBCXNLDSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1cccnc1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035808816 569712219 /nfs/dbraw/zinc/71/22/19/569712219.db2.gz SDLRNEKMDVIMAG-FCBCXNLDSA-N 1 1 454.486 3.898 40 5 JHBBMO O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)c([N+](=O)[O-])c1NN(c1ccccc1)c1ccccc1 ZINC000100496517 569762468 /nfs/dbraw/zinc/76/24/68/569762468.db2.gz DROGBWKHNVOXJY-UHFFFAOYSA-N 1 1 479.453 3.986 40 5 JHBBMO O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009312799 555088883 /nfs/dbraw/zinc/08/88/83/555088883.db2.gz VXNPWLSUMVHERL-OLKYXYMISA-N 1 1 480.480 3.749 40 5 JHBBMO O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009312799 555088886 /nfs/dbraw/zinc/08/88/86/555088886.db2.gz VXNPWLSUMVHERL-OLKYXYMISA-N 1 1 480.480 3.749 40 5 JHBBMO O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000027373619 556277230 /nfs/dbraw/zinc/27/72/30/556277230.db2.gz VXNPWLSUMVHERL-CJRSTVEYSA-N 1 1 480.480 3.749 40 5 JHBBMO O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000027373619 556277233 /nfs/dbraw/zinc/27/72/33/556277233.db2.gz VXNPWLSUMVHERL-CJRSTVEYSA-N 1 1 480.480 3.749 40 5 JHBBMO CC(C)c1ccc2nc3ccc(C(=O)NCC[NH+]4CCN(c5ccccc5)CC4)cn3c(=O)c2c1 ZINC000053045657 563204948 /nfs/dbraw/zinc/20/49/48/563204948.db2.gz XYYIYKRFSGVWQQ-UHFFFAOYSA-N 1 1 469.589 3.523 40 5 JHBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000008831743 554723603 /nfs/dbraw/zinc/72/36/03/554723603.db2.gz IOEUAMMFADLXSM-UHFFFAOYSA-N 1 1 461.975 3.825 40 5 JHBBMO COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209551 554978530 /nfs/dbraw/zinc/97/85/30/554978530.db2.gz JQXIKWXARFCYJB-OPXMRZJTSA-N 1 1 469.538 3.919 40 5 JHBBMO COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209551 554978533 /nfs/dbraw/zinc/97/85/33/554978533.db2.gz JQXIKWXARFCYJB-OPXMRZJTSA-N 1 1 469.538 3.919 40 5 JHBBMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000103995486 569839762 /nfs/dbraw/zinc/83/97/62/569839762.db2.gz REYINSAEJLLHPS-FNAHDJPLSA-N 1 1 475.501 3.734 40 5 JHBBMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000103995486 569839763 /nfs/dbraw/zinc/83/97/63/569839763.db2.gz REYINSAEJLLHPS-FNAHDJPLSA-N 1 1 475.501 3.734 40 5 JHBBMO O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103560670 569836235 /nfs/dbraw/zinc/83/62/35/569836235.db2.gz VXNPWLSUMVHERL-XQUALCHDSA-N 1 1 480.480 3.749 40 5 JHBBMO O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103560670 569836237 /nfs/dbraw/zinc/83/62/37/569836237.db2.gz VXNPWLSUMVHERL-XQUALCHDSA-N 1 1 480.480 3.749 40 5 JHBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016681567 521698973 /nfs/dbraw/zinc/69/89/73/521698973.db2.gz JROSUBAIHLMMID-UHFFFAOYSA-N 1 1 477.974 3.526 40 5 JHBBMO O=C1NCN(c2ccccc2)C12CC[NH+](Cc1nc3cc([N+](=O)[O-])ccc3n1-c1ccccc1)CC2 ZINC000013281484 555370881 /nfs/dbraw/zinc/37/08/81/555370881.db2.gz QITNTEYUTYICPL-UHFFFAOYSA-N 1 1 482.544 3.862 40 5 JHBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2Cl)CC1 ZINC000014271845 555767860 /nfs/dbraw/zinc/76/78/60/555767860.db2.gz ZERLBMKBQGERHP-UHFFFAOYSA-N 1 1 461.975 3.825 40 5 JHBBMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000015971891 556097021 /nfs/dbraw/zinc/09/70/21/556097021.db2.gz UAADHONVUAJZAA-HZLPDVBGSA-N 1 1 454.486 3.898 40 5 JHBBMO O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000015971891 556097024 /nfs/dbraw/zinc/09/70/24/556097024.db2.gz UAADHONVUAJZAA-HZLPDVBGSA-N 1 1 454.486 3.898 40 5 JHBBMO COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209553 554978539 /nfs/dbraw/zinc/97/85/39/554978539.db2.gz JQXIKWXARFCYJB-YNJKOYDBSA-N 1 1 469.538 3.919 40 5 JHBBMO COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009209553 554978541 /nfs/dbraw/zinc/97/85/41/554978541.db2.gz JQXIKWXARFCYJB-YNJKOYDBSA-N 1 1 469.538 3.919 40 5 JHBBMO