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)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000000950837 551589287 /nfs/dbraw/zinc/58/92/87/551589287.db2.gz FIYGEGLBLLMZJD-VABKMULXSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C1=O)CCCC2 ZINC000000950843 551589232 /nfs/dbraw/zinc/58/92/32/551589232.db2.gz NRMQXNDENAVQLR-ZRBLBEILSA-N 0 3 533.562 4.373 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC)c(OC)c3OC)[C@@H]2C1=O ZINC000001314620 551640465 /nfs/dbraw/zinc/64/04/65/551640465.db2.gz ZYJAUJFJYYVXMJ-FXSPECFOSA-N 0 3 549.536 4.070 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000001315735 551640390 /nfs/dbraw/zinc/64/03/90/551640390.db2.gz UFSNNNOBEIVFME-HFMPRLQTSA-N 0 3 539.928 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000001315757 551640518 /nfs/dbraw/zinc/64/05/18/551640518.db2.gz JKHDSYGWXDPJOK-HFMPRLQTSA-N 0 3 539.928 4.325 40 5 KIBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)c1 ZINC000001315819 551640459 /nfs/dbraw/zinc/64/04/59/551640459.db2.gz IWQXEEHDZDOYMZ-FXSPECFOSA-N 0 3 549.536 4.070 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000001315894 551640640 /nfs/dbraw/zinc/64/06/40/551640640.db2.gz RADCEGHLIMOCJX-FXSPECFOSA-N 0 3 533.537 4.234 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000001316719 551640766 /nfs/dbraw/zinc/64/07/66/551640766.db2.gz PYWWPPKIHWRSDQ-FXSPECFOSA-N 0 3 549.536 4.070 40 5 KIBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000001317238 551640699 /nfs/dbraw/zinc/64/06/99/551640699.db2.gz JDEKMCAUEFMCIR-VABKMULXSA-N 0 3 554.353 4.426 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000001758176 551693818 /nfs/dbraw/zinc/69/38/18/551693818.db2.gz UUJWSXITQVVYAS-OASJLCFRSA-N 0 3 563.563 4.461 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000001874580 551721266 /nfs/dbraw/zinc/72/12/66/551721266.db2.gz OLGQGZQSNYLOIX-NXCFDTQHSA-N 0 3 533.537 4.452 40 5 KIBBHN CCN(CC)CCNc1ccc(CO)c2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 ZINC000005486807 552502968 /nfs/dbraw/zinc/50/29/68/552502968.db2.gz QFLKRNMJXQIZEE-UHFFFAOYSA-N 0 3 510.612 4.268 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000008741582 553132851 /nfs/dbraw/zinc/13/28/51/553132851.db2.gz XUBDRKSUSLFYIY-HBMCJLEFSA-N 0 3 507.524 4.111 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000008741590 553132760 /nfs/dbraw/zinc/13/27/60/553132760.db2.gz QAVGYZMLNOINKU-NJYVYQBISA-N 0 3 507.524 4.111 40 5 KIBBHN Cc1cc(Br)cc(Br)c1NC(=O)CNCCCNc1ccc([N+](=O)[O-])cc1 ZINC000008781441 553144535 /nfs/dbraw/zinc/14/45/35/553144535.db2.gz NMFDXWXCWYTTLM-UHFFFAOYSA-N 0 3 500.191 4.459 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cc(OC)c(OC)cc3[N+](=O)[O-])[C@@H]2C1=O ZINC000009210678 553220943 /nfs/dbraw/zinc/22/09/43/553220943.db2.gz QWUODKRCDPQNSH-GVAUOCQISA-N 0 3 519.510 4.062 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000009234218 553224813 /nfs/dbraw/zinc/22/48/13/553224813.db2.gz BJUJRUBMXKWMAE-SDHSZQHLSA-N 0 3 519.510 4.062 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000009235836 553225367 /nfs/dbraw/zinc/22/53/67/553225367.db2.gz IKQUMOKDPCFEJQ-SDHOMARFSA-N 0 3 519.510 4.149 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000009360295 553248358 /nfs/dbraw/zinc/24/83/58/553248358.db2.gz IKQUMOKDPCFEJQ-GVAUOCQISA-N 0 3 519.510 4.149 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3[N+](=O)[O-])[C@@H]2C1=O ZINC000013787318 553490858 /nfs/dbraw/zinc/49/08/58/553490858.db2.gz QWUODKRCDPQNSH-SDHOMARFSA-N 0 3 519.510 4.062 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000013787703 553490740 /nfs/dbraw/zinc/49/07/40/553490740.db2.gz BJUJRUBMXKWMAE-SDHOMARFSA-N 0 3 519.510 4.062 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000013804764 553491539 /nfs/dbraw/zinc/49/15/39/553491539.db2.gz FQNHOCGMAWGFMS-SDHOMARFSA-N 0 3 503.511 4.226 40 5 KIBBHN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000014277166 553509927 /nfs/dbraw/zinc/50/99/27/553509927.db2.gz KLJRBMAZVGZYDL-UHFFFAOYSA-N 0 3 505.600 4.052 40 5 KIBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014291058 553511600 /nfs/dbraw/zinc/51/16/00/553511600.db2.gz FJBUNJLANFQNJL-UHFFFAOYSA-N 0 3 501.587 4.006 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017721876 553599359 /nfs/dbraw/zinc/59/93/59/553599359.db2.gz RJBSDGADCGPIIN-DSITVLBTSA-N 0 3 503.511 4.280 40 5 KIBBHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000017885575 553600290 /nfs/dbraw/zinc/60/02/90/553600290.db2.gz FEIXJYOIIGFHJV-SDHOMARFSA-N 0 3 503.511 4.443 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000018023451 553601905 /nfs/dbraw/zinc/60/19/05/553601905.db2.gz QAVGYZMLNOINKU-ACRUOGEOSA-N 0 3 507.524 4.111 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000018062434 553602885 /nfs/dbraw/zinc/60/28/85/553602885.db2.gz LJQNYGCQFZJHGA-VABKMULXSA-N 0 3 509.902 4.317 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000018066317 553602807 /nfs/dbraw/zinc/60/28/07/553602807.db2.gz XUBDRKSUSLFYIY-HKBOAZHASA-N 0 3 507.524 4.111 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000018127056 553605375 /nfs/dbraw/zinc/60/53/75/553605375.db2.gz FQNHOCGMAWGFMS-SDHSZQHLSA-N 0 3 503.511 4.226 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000018165267 553606794 /nfs/dbraw/zinc/60/67/94/553606794.db2.gz BJUJRUBMXKWMAE-DSITVLBTSA-N 0 3 519.510 4.062 40 5 KIBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018246821 553611047 /nfs/dbraw/zinc/61/10/47/553611047.db2.gz LAWHJOWCNVZMAM-VABKMULXSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108223 553726070 /nfs/dbraw/zinc/72/60/70/553726070.db2.gz CVTUFMAJDINLHW-UHFFFAOYSA-N 0 3 523.981 4.322 40 5 KIBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022824499 553752146 /nfs/dbraw/zinc/75/21/46/553752146.db2.gz SPKOFPLTNAZRLG-UHFFFAOYSA-N 0 3 501.587 4.006 40 5 KIBBHN Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000035852010 554083982 /nfs/dbraw/zinc/08/39/82/554083982.db2.gz NGFOLCMPKJGNRL-VIBZAKEUSA-N 0 3 522.561 4.226 40 5 KIBBHN Cc1ccc2c(c1C)NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000035852011 554083926 /nfs/dbraw/zinc/08/39/26/554083926.db2.gz NGFOLCMPKJGNRL-MYZUJYNPSA-N 0 3 522.561 4.226 40 5 KIBBHN Cc1ccc2c(c1C)NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000035852012 554083959 /nfs/dbraw/zinc/08/39/59/554083959.db2.gz NGFOLCMPKJGNRL-UOSAEKHLSA-N 0 3 522.561 4.226 40 5 KIBBHN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000059331804 554391335 /nfs/dbraw/zinc/39/13/35/554391335.db2.gz WOTLXOFKMIPYKG-UHFFFAOYSA-N 0 3 519.627 4.443 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000096297359 553748441 /nfs/dbraw/zinc/74/84/41/553748441.db2.gz LAWHJOWCNVZMAM-VJBWXMMDSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000097954175 553821931 /nfs/dbraw/zinc/82/19/31/553821931.db2.gz FYPNFKXDECGYAK-FKBYEOEOSA-N 0 3 540.326 4.123 40 5 KIBBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000097954732 553825055 /nfs/dbraw/zinc/82/50/55/553825055.db2.gz XXNYYPINKCEHAO-FKBYEOEOSA-N 0 3 524.327 4.417 40 5 KIBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)c1 ZINC000097954871 553826039 /nfs/dbraw/zinc/82/60/39/553826039.db2.gz IWQXEEHDZDOYMZ-ZEVJAHDQSA-N 0 3 549.536 4.070 40 5 KIBBHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000097954901 553826406 /nfs/dbraw/zinc/82/64/06/553826406.db2.gz HNVLDXYMDUHYGF-FKBYEOEOSA-N 0 3 524.327 4.417 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000097955010 553827568 /nfs/dbraw/zinc/82/75/68/553827568.db2.gz PYWWPPKIHWRSDQ-ZEVJAHDQSA-N 0 3 549.536 4.070 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000097955067 553828350 /nfs/dbraw/zinc/82/83/50/553828350.db2.gz RADCEGHLIMOCJX-ZEVJAHDQSA-N 0 3 533.537 4.234 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC)c(OC)c3OC)[C@@H]2C1=O ZINC000097955184 553829460 /nfs/dbraw/zinc/82/94/60/553829460.db2.gz ZYJAUJFJYYVXMJ-ZEVJAHDQSA-N 0 3 549.536 4.070 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000097955280 553830535 /nfs/dbraw/zinc/83/05/35/553830535.db2.gz SITBJMVEILNJBS-FKBYEOEOSA-N 0 3 524.327 4.417 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000097955772 553833824 /nfs/dbraw/zinc/83/38/24/553833824.db2.gz OLGQGZQSNYLOIX-GSDHBNRESA-N 0 3 533.537 4.452 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000097986528 554025004 /nfs/dbraw/zinc/02/50/04/554025004.db2.gz FIYGEGLBLLMZJD-ZRBLBEILSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C1=O)CCCC2 ZINC000097993337 554031250 /nfs/dbraw/zinc/03/12/50/554031250.db2.gz NRMQXNDENAVQLR-VABKMULXSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000100766392 554469909 /nfs/dbraw/zinc/46/99/09/554469909.db2.gz XUBDRKSUSLFYIY-ACRUOGEOSA-N 0 3 507.524 4.111 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000100766399 554469895 /nfs/dbraw/zinc/46/98/95/554469895.db2.gz XUBDRKSUSLFYIY-NJYVYQBISA-N 0 3 507.524 4.111 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000100766406 554469880 /nfs/dbraw/zinc/46/98/80/554469880.db2.gz FIYGEGLBLLMZJD-VJBWXMMDSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000100766414 554469901 /nfs/dbraw/zinc/46/99/01/554469901.db2.gz FIYGEGLBLLMZJD-ZLNRFVROSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000100766460 554470204 /nfs/dbraw/zinc/47/02/04/554470204.db2.gz QAVGYZMLNOINKU-HKBOAZHASA-N 0 3 507.524 4.111 40 5 KIBBHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000100766474 554470164 /nfs/dbraw/zinc/47/01/64/554470164.db2.gz QAVGYZMLNOINKU-HBMCJLEFSA-N 0 3 507.524 4.111 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C1=O)CCCC2 ZINC000100766499 554470178 /nfs/dbraw/zinc/47/01/78/554470178.db2.gz NRMQXNDENAVQLR-VJBWXMMDSA-N 0 3 533.562 4.373 40 5 KIBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C1=O)CCCC2 ZINC000100766505 554470270 /nfs/dbraw/zinc/47/02/70/554470270.db2.gz NRMQXNDENAVQLR-ZLNRFVROSA-N 0 3 533.562 4.373 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101100681 554587640 /nfs/dbraw/zinc/58/76/40/554587640.db2.gz FYPNFKXDECGYAK-FSSWDIPSSA-N 0 3 540.326 4.123 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101126028 554645197 /nfs/dbraw/zinc/64/51/97/554645197.db2.gz LJQNYGCQFZJHGA-VJBWXMMDSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101128884 554647387 /nfs/dbraw/zinc/64/73/87/554647387.db2.gz JDEKMCAUEFMCIR-VJBWXMMDSA-N 0 3 554.353 4.426 40 5 KIBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101159118 554659357 /nfs/dbraw/zinc/65/93/57/554659357.db2.gz XXNYYPINKCEHAO-FSSWDIPSSA-N 0 3 524.327 4.417 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3[N+](=O)[O-])[C@H]2C1=O ZINC000101176460 554664179 /nfs/dbraw/zinc/66/41/79/554664179.db2.gz QWUODKRCDPQNSH-DSITVLBTSA-N 0 3 519.510 4.062 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cc(OC)c(OC)cc3[N+](=O)[O-])[C@H]2C1=O ZINC000101176465 554664235 /nfs/dbraw/zinc/66/42/35/554664235.db2.gz QWUODKRCDPQNSH-SDHSZQHLSA-N 0 3 519.510 4.062 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000101181201 554667050 /nfs/dbraw/zinc/66/70/50/554667050.db2.gz BJUJRUBMXKWMAE-GVAUOCQISA-N 0 3 519.510 4.062 40 5 KIBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 ZINC000101184043 554668691 /nfs/dbraw/zinc/66/86/91/554668691.db2.gz IWQXEEHDZDOYMZ-UMFSSWHCSA-N 0 3 549.536 4.070 40 5 KIBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 ZINC000101184048 554668681 /nfs/dbraw/zinc/66/86/81/554668681.db2.gz IWQXEEHDZDOYMZ-PLXFJCCSSA-N 0 3 549.536 4.070 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000101186243 554669139 /nfs/dbraw/zinc/66/91/39/554669139.db2.gz IKQUMOKDPCFEJQ-DSITVLBTSA-N 0 3 519.510 4.149 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000101186252 554669175 /nfs/dbraw/zinc/66/91/75/554669175.db2.gz IKQUMOKDPCFEJQ-SDHSZQHLSA-N 0 3 519.510 4.149 40 5 KIBBHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101186341 554669227 /nfs/dbraw/zinc/66/92/27/554669227.db2.gz FEIXJYOIIGFHJV-DSITVLBTSA-N 0 3 503.511 4.443 40 5 KIBBHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101194758 554672093 /nfs/dbraw/zinc/67/20/93/554672093.db2.gz HNVLDXYMDUHYGF-FSSWDIPSSA-N 0 3 524.327 4.417 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000101202853 554673251 /nfs/dbraw/zinc/67/32/51/554673251.db2.gz FQNHOCGMAWGFMS-DSITVLBTSA-N 0 3 503.511 4.226 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000101202863 554673257 /nfs/dbraw/zinc/67/32/57/554673257.db2.gz FQNHOCGMAWGFMS-GVAUOCQISA-N 0 3 503.511 4.226 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000101214506 554680735 /nfs/dbraw/zinc/68/07/35/554680735.db2.gz PYWWPPKIHWRSDQ-UMFSSWHCSA-N 0 3 549.536 4.070 40 5 KIBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000101214516 554680711 /nfs/dbraw/zinc/68/07/11/554680711.db2.gz PYWWPPKIHWRSDQ-PLXFJCCSSA-N 0 3 549.536 4.070 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000101220671 554686617 /nfs/dbraw/zinc/68/66/17/554686617.db2.gz RADCEGHLIMOCJX-UMFSSWHCSA-N 0 3 533.537 4.234 40 5 KIBBHN CCc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000101220676 554686870 /nfs/dbraw/zinc/68/68/70/554686870.db2.gz RADCEGHLIMOCJX-PLXFJCCSSA-N 0 3 533.537 4.234 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101222264 554687622 /nfs/dbraw/zinc/68/76/22/554687622.db2.gz JKHDSYGWXDPJOK-DPLHUUCSSA-N 0 3 539.928 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101226569 554688901 /nfs/dbraw/zinc/68/89/01/554688901.db2.gz UFSNNNOBEIVFME-DPLHUUCSSA-N 0 3 539.928 4.325 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC)c(OC)c3OC)[C@H]2C1=O ZINC000101234328 554689995 /nfs/dbraw/zinc/68/99/95/554689995.db2.gz ZYJAUJFJYYVXMJ-UMFSSWHCSA-N 0 3 549.536 4.070 40 5 KIBBHN CCOc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC)c(OC)c3OC)[C@H]2C1=O ZINC000101234333 554689972 /nfs/dbraw/zinc/68/99/72/554689972.db2.gz ZYJAUJFJYYVXMJ-PLXFJCCSSA-N 0 3 549.536 4.070 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101240879 554693162 /nfs/dbraw/zinc/69/31/62/554693162.db2.gz SITBJMVEILNJBS-FSSWDIPSSA-N 0 3 524.327 4.417 40 5 KIBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101249857 554694002 /nfs/dbraw/zinc/69/40/02/554694002.db2.gz RJBSDGADCGPIIN-SDHOMARFSA-N 0 3 503.511 4.280 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000101253090 554694200 /nfs/dbraw/zinc/69/42/00/554694200.db2.gz OLGQGZQSNYLOIX-ZNZIZOMTSA-N 0 3 533.537 4.452 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000101253096 554694205 /nfs/dbraw/zinc/69/42/05/554694205.db2.gz OLGQGZQSNYLOIX-CYXNTTPDSA-N 0 3 533.537 4.452 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000101670920 554824201 /nfs/dbraw/zinc/82/42/01/554824201.db2.gz UUJWSXITQVVYAS-DXBVXKBHSA-N 0 3 563.563 4.461 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000101670924 554824127 /nfs/dbraw/zinc/82/41/27/554824127.db2.gz UUJWSXITQVVYAS-DPZBCOQUSA-N 0 3 563.563 4.461 40 5 KIBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000101670930 554824440 /nfs/dbraw/zinc/82/44/40/554824440.db2.gz UUJWSXITQVVYAS-XFAFFCHDSA-N 0 3 563.563 4.461 40 5 KIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000102548601 554960510 /nfs/dbraw/zinc/96/05/10/554960510.db2.gz NVNKPUXJRAPYLI-PVHODMMVSA-N 0 3 571.567 4.414 40 5 KIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102548605 554960579 /nfs/dbraw/zinc/96/05/79/554960579.db2.gz NVNKPUXJRAPYLI-QKDODKLFSA-N 0 3 571.567 4.414 40 5 KIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000102548609 554960540 /nfs/dbraw/zinc/96/05/40/554960540.db2.gz NVNKPUXJRAPYLI-PFBJBMPXSA-N 0 3 571.567 4.414 40 5 KIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102548613 554960558 /nfs/dbraw/zinc/96/05/58/554960558.db2.gz NVNKPUXJRAPYLI-VJGNERBWSA-N 0 3 571.567 4.414 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000102740574 555029570 /nfs/dbraw/zinc/02/95/70/555029570.db2.gz FYPNFKXDECGYAK-BHIFYINESA-N 0 3 540.326 4.123 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102742116 555031000 /nfs/dbraw/zinc/03/10/00/555031000.db2.gz LAWHJOWCNVZMAM-XPWALMASSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102755398 555047441 /nfs/dbraw/zinc/04/74/41/555047441.db2.gz XXNYYPINKCEHAO-BHIFYINESA-N 0 3 524.327 4.417 40 5 KIBBHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102759884 555051909 /nfs/dbraw/zinc/05/19/09/555051909.db2.gz FEIXJYOIIGFHJV-DSNGMDLFSA-N 0 3 503.511 4.443 40 5 KIBBHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000102760779 555052528 /nfs/dbraw/zinc/05/25/28/555052528.db2.gz HNVLDXYMDUHYGF-BHIFYINESA-N 0 3 524.327 4.417 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000102763714 555054138 /nfs/dbraw/zinc/05/41/38/555054138.db2.gz JKHDSYGWXDPJOK-ZFGGDYGUSA-N 0 3 539.928 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000102764471 555054334 /nfs/dbraw/zinc/05/43/34/555054334.db2.gz UFSNNNOBEIVFME-ZFGGDYGUSA-N 0 3 539.928 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102766642 555055497 /nfs/dbraw/zinc/05/54/97/555055497.db2.gz SITBJMVEILNJBS-FDFHNCONSA-N 0 3 524.327 4.417 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102766646 555055468 /nfs/dbraw/zinc/05/54/68/555055468.db2.gz SITBJMVEILNJBS-BHIFYINESA-N 0 3 524.327 4.417 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102767841 555055848 /nfs/dbraw/zinc/05/58/48/555055848.db2.gz RJBSDGADCGPIIN-DSNGMDLFSA-N 0 3 503.511 4.280 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000102883696 555112178 /nfs/dbraw/zinc/11/21/78/555112178.db2.gz FAQNPEIKAMSWSM-VJBWXMMDSA-N 0 3 554.899 4.225 40 5 KIBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000102883704 555112341 /nfs/dbraw/zinc/11/23/41/555112341.db2.gz FAQNPEIKAMSWSM-VABKMULXSA-N 0 3 554.899 4.225 40 5 KIBBHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102884205 555112954 /nfs/dbraw/zinc/11/29/54/555112954.db2.gz AYXKOFJTDDUYNG-CUYJMHBOSA-N 0 3 618.946 4.160 40 5 KIBBHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102884210 555112937 /nfs/dbraw/zinc/11/29/37/555112937.db2.gz AYXKOFJTDDUYNG-LSQMVHIFSA-N 0 3 618.946 4.160 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102884743 555114590 /nfs/dbraw/zinc/11/45/90/555114590.db2.gz RJTYUCOHLBWUEK-FSSWDIPSSA-N 0 3 569.324 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102884746 555114470 /nfs/dbraw/zinc/11/44/70/555114470.db2.gz RJTYUCOHLBWUEK-FKBYEOEOSA-N 0 3 569.324 4.325 40 5 KIBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000102912262 555143018 /nfs/dbraw/zinc/14/30/18/555143018.db2.gz LJQNYGCQFZJHGA-RJGXRXQPSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000102912269 555142898 /nfs/dbraw/zinc/14/28/98/555142898.db2.gz LJQNYGCQFZJHGA-XPWALMASSA-N 0 3 509.902 4.317 40 5 KIBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102973946 555183870 /nfs/dbraw/zinc/18/38/70/555183870.db2.gz JDEKMCAUEFMCIR-XPWALMASSA-N 0 3 554.353 4.426 40 5 KIBBHN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 ZINC000224810573 571619281 /nfs/dbraw/zinc/61/92/81/571619281.db2.gz WIZKYYYVOYNTIF-UHFFFAOYSA-N 0 3 522.627 4.092 40 5 KIBBHN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 ZINC000224810644 571619306 /nfs/dbraw/zinc/61/93/06/571619306.db2.gz ARFVSAMPHLDTFG-UHFFFAOYSA-N 0 3 522.627 4.092 40 5 KIBBHN COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000224816471 571619782 /nfs/dbraw/zinc/61/97/82/571619782.db2.gz VAGJAQHFPBOCSN-UHFFFAOYSA-N 0 3 566.680 4.409 40 5 KIBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000408602551 572273289 /nfs/dbraw/zinc/27/32/89/572273289.db2.gz CMUGDKCYPXTRRG-WYMLVPIESA-N 0 3 542.504 4.224 40 5 KIBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1cc(Cl)ccc1OC ZINC000408603237 572273577 /nfs/dbraw/zinc/27/35/77/572273577.db2.gz FGRVUNFVGDKUTF-WEVVVXLNSA-N 0 3 516.894 4.045 40 5 KIBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1c(C)cc(I)cc1C ZINC000408603377 572273631 /nfs/dbraw/zinc/27/36/31/572273631.db2.gz GFJXLDOLJXPXML-FNORWQNLSA-N 0 3 592.346 4.214 40 5 KIBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccccc1Br ZINC000408603384 572273566 /nfs/dbraw/zinc/27/35/66/572273566.db2.gz GHHBMBAKYVXQNI-CSKARUKUSA-N 0 3 531.319 4.145 40 5 KIBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000408605256 572274330 /nfs/dbraw/zinc/27/43/30/572274330.db2.gz LISNVVHHUDDGIX-ONNFQVAWSA-N 0 3 536.419 4.281 40 5 KIBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(Cl)c(C)c1 ZINC000408607728 572275319 /nfs/dbraw/zinc/27/53/19/572275319.db2.gz UOKYFWDDIYXNNT-WEVVVXLNSA-N 0 3 500.895 4.344 40 5 KIBBHN COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000408608475 572275502 /nfs/dbraw/zinc/27/55/02/572275502.db2.gz WOEJAWUMSNFQIF-XVNBXDOJSA-N 0 3 507.286 4.299 40 5 KIBBHN