smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1 ZINC000012583893 520541711 /nfs/dbraw/zinc/54/17/11/520541711.db2.gz NGNDWWMLCUJZTG-OAHLLOKOSA-N -1 3 434.408 2.503 50 5 IFBAHM COC(=O)c1cc2c([O-])c3cc(C(=O)OC)c(C(=O)OC)cc3c(O)c2cc1C(=O)OC ZINC000003843359 555947750 /nfs/dbraw/zinc/94/77/50/555947750.db2.gz PDJVGYLJLNUKAB-UHFFFAOYSA-N -1 3 442.376 2.551 50 5 IFBAHM Nc1n[nH]c(Sc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2[N+](=O)[O-])n1 ZINC000033728555 556626840 /nfs/dbraw/zinc/62/68/40/556626840.db2.gz IUVKOMDRBMQEJV-UHFFFAOYSA-N -1 3 426.867 2.901 50 5 IFBAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000100982808 557210036 /nfs/dbraw/zinc/21/00/36/557210036.db2.gz KMWBBQOLMNGCIL-WBVHZDCISA-N -1 3 442.815 2.546 50 5 IFBAHM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000100982808 557210042 /nfs/dbraw/zinc/21/00/42/557210042.db2.gz KMWBBQOLMNGCIL-WBVHZDCISA-N -1 3 442.815 2.546 50 5 IFBAHM CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000036673298 569132170 /nfs/dbraw/zinc/13/21/70/569132170.db2.gz VQWVWCTZICQCTI-MRXNPFEDSA-N -1 3 445.501 2.895 50 5 IFBAHM C[C@H]1CCCN(c2ccc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)cc2[N+](=O)[O-])C1 ZINC000017114587 569174000 /nfs/dbraw/zinc/17/40/00/569174000.db2.gz OOQJPLUCVASWIC-AWEZNQCLSA-N -1 3 429.477 2.731 50 5 IFBAHM COc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915358 569292211 /nfs/dbraw/zinc/29/22/11/569292211.db2.gz KBQZNKGWZLRXRM-RLFYNMQTSA-N -1 3 439.346 2.707 50 5 IFBAHM NC(=O)c1c2c(sc1NC(=O)c1n[n-]c([N+](=O)[O-])c1Br)CCCCC2 ZINC000020160683 569353879 /nfs/dbraw/zinc/35/38/79/569353879.db2.gz AKVARLSUJOSMTG-UHFFFAOYSA-N -1 3 428.268 2.762 50 5 IFBAHM NC(=O)c1c2c(sc1NC(=O)c1[n-]nc([N+](=O)[O-])c1Br)CCCCC2 ZINC000020160683 569353880 /nfs/dbraw/zinc/35/38/80/569353880.db2.gz AKVARLSUJOSMTG-UHFFFAOYSA-N -1 3 428.268 2.762 50 5 IFBAHM CCOc1ccc(Oc2cc(NC(=O)C(=S)[N-]N3CCOCC3)cc([N+](=O)[O-])c2)cc1 ZINC000020176901 569354031 /nfs/dbraw/zinc/35/40/31/569354031.db2.gz XGWSIBVWIWPOAR-UHFFFAOYSA-N -1 3 446.485 2.889 50 5 IFBAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)c2)n1 ZINC000069453785 569506596 /nfs/dbraw/zinc/50/65/96/569506596.db2.gz AEGPQUOQSIEWRL-UHFFFAOYSA-N -1 3 449.471 2.657 50 5 IFBAHM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012795338 525467397 /nfs/dbraw/zinc/46/73/97/525467397.db2.gz NYVHVZIFUPZZCJ-CQSZACIVSA-N -1 3 442.472 2.987 50 5 IFBAHM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000016682625 568937603 /nfs/dbraw/zinc/93/76/03/568937603.db2.gz KMWBBQOLMNGCIL-RDJZCZTQSA-N -1 3 442.815 2.546 50 5 IFBAHM Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000037355759 569170990 /nfs/dbraw/zinc/17/09/90/569170990.db2.gz ZQTIUXHBPJSXNX-HNNXBMFYSA-N -1 3 431.474 2.641 50 5 IFBAHM CCOc1ccc([N-]C(=S)NC(=O)c2c(Br)c(C)nn2C)c([N+](=O)[O-])c1 ZINC000012650052 521124310 /nfs/dbraw/zinc/12/43/10/521124310.db2.gz AEVLFJFLSGOVIQ-UHFFFAOYSA-N -1 3 442.295 2.925 50 5 IFBAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc([N+](=O)[O-])c1 ZINC000003623154 562936826 /nfs/dbraw/zinc/93/68/26/562936826.db2.gz QAJQAHFGMGSGFM-INIZCTEOSA-N -1 3 438.458 2.585 50 5 IFBAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000009226149 569513273 /nfs/dbraw/zinc/51/32/73/569513273.db2.gz XEYHWRRWPVFZJX-NSHDSACASA-N -1 3 427.866 2.871 50 5 IFBAHM Cc1nc2n(n1)CCN(c1ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc1[N+](=O)[O-])C2 ZINC000072312239 556686866 /nfs/dbraw/zinc/68/68/66/556686866.db2.gz IAFXMTOYZMUGJL-UHFFFAOYSA-N -1 3 442.501 2.933 50 5 IFBAHM O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450641 557149469 /nfs/dbraw/zinc/14/94/69/557149469.db2.gz PLKGDKMPHVISLB-UHFFFAOYSA-N -1 3 429.907 2.893 50 5 IFBAHM CCOc1ccc([N-]C(=S)NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1 ZINC000008457058 562949545 /nfs/dbraw/zinc/94/95/45/562949545.db2.gz ZLWWJZPOBFTGCW-UHFFFAOYSA-N -1 3 428.268 2.616 50 5 IFBAHM C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000072308214 556564593 /nfs/dbraw/zinc/56/45/93/556564593.db2.gz RKGLQMQZVZIXGC-CYBMUJFWSA-N -1 3 432.864 2.739 50 5 IFBAHM CCOc1c([O-])ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-] ZINC000016361668 568878592 /nfs/dbraw/zinc/87/85/92/568878592.db2.gz FJMKYDDNDZKCJM-KRWDZBQOSA-N -1 3 426.429 2.643 50 5 IFBAHM O=C(NC(=S)Nc1cc(Cl)ccc1[O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016385712 568886404 /nfs/dbraw/zinc/88/64/04/568886404.db2.gz FDGGCKCARGDFJJ-UHFFFAOYSA-N -1 3 436.877 2.917 50 5 IFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000249684696 569155456 /nfs/dbraw/zinc/15/54/56/569155456.db2.gz DYCVVCHUXHNSEM-AUSIDOKSSA-N -1 3 449.467 2.771 50 5 IFBAHM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(S(C)(=O)=O)cc1Br ZINC000095954511 569376843 /nfs/dbraw/zinc/37/68/43/569376843.db2.gz PVRZBMQHGNLSMW-UHFFFAOYSA-N -1 3 449.304 2.870 50 5 IFBAHM Cc1cc([N+](=O)[O-])nn1CC(=O)[N-]n1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000008660866 569469804 /nfs/dbraw/zinc/46/98/04/569469804.db2.gz ZGYATCPOVRZJPX-UHFFFAOYSA-N -1 3 438.831 2.900 50 5 IFBAHM O=C(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCN(c2ccccc2)CC1 ZINC000009762490 132328403 /nfs/dbraw/zinc/32/84/03/132328403.db2.gz FMXVFYRKOHCZLQ-JOCHJYFZSA-N -1 3 446.463 2.529 50 5 IFBAHM O=C(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCN(c2ccccc2)CC1 ZINC000009762492 132328486 /nfs/dbraw/zinc/32/84/86/132328486.db2.gz FMXVFYRKOHCZLQ-QFIPXVFZSA-N -1 3 446.463 2.529 50 5 IFBAHM CSc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-] ZINC000012802065 525955198 /nfs/dbraw/zinc/95/51/98/525955198.db2.gz HAVQKFIEHDTCPP-UHFFFAOYSA-N -1 3 441.556 2.961 50 5 IFBAHM O=C(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1 ZINC000000944192 568641436 /nfs/dbraw/zinc/64/14/36/568641436.db2.gz UFIVBZOAQTWXJZ-UHFFFAOYSA-N -1 3 428.264 2.664 50 5 IFBAHM COc1ccc([N-]C(=O)c2noc(C)c2Cn2nc(C)c([N+](=O)[O-])c2C)c([N+](=O)[O-])c1 ZINC000017096802 569172645 /nfs/dbraw/zinc/17/26/45/569172645.db2.gz QZYGJPXFUUIJFW-UHFFFAOYSA-N -1 3 430.377 2.922 50 5 IFBAHM COc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915359 569292164 /nfs/dbraw/zinc/29/21/64/569292164.db2.gz KBQZNKGWZLRXRM-HDMKZQKVSA-N -1 3 439.346 2.707 50 5 IFBAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1cccc([N+](=O)[O-])c1 ZINC000008856595 569479822 /nfs/dbraw/zinc/47/98/22/569479822.db2.gz PFFXZYLXISIBFW-AWEZNQCLSA-N -1 3 436.471 2.572 50 5 IFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000033821819 556637929 /nfs/dbraw/zinc/63/79/29/556637929.db2.gz DYCVVCHUXHNSEM-WMZHIEFXSA-N -1 3 449.467 2.771 50 5 IFBAHM O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102801005 557390575 /nfs/dbraw/zinc/39/05/75/557390575.db2.gz MXJIHONUPNMTOX-IAQYHMDHSA-N -1 3 446.294 2.936 50 5 IFBAHM CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc([N+](=O)[O-])c1 ZINC000003623156 562936845 /nfs/dbraw/zinc/93/68/45/562936845.db2.gz QAJQAHFGMGSGFM-MRXNPFEDSA-N -1 3 438.458 2.585 50 5 IFBAHM COc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013563159 556697440 /nfs/dbraw/zinc/69/74/40/556697440.db2.gz KBQZNKGWZLRXRM-DAYGRLMNSA-N -1 3 439.346 2.707 50 5 IFBAHM Cc1c([O-])ccc2c(COC(=O)c3cc(N4CCOCC4)ccc3[N+](=O)[O-])cc(=O)oc12 ZINC000016319337 568876916 /nfs/dbraw/zinc/87/69/16/568876916.db2.gz LELUNHZTHFCHEV-UHFFFAOYSA-N -1 3 440.408 2.909 50 5 IFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1csc2nc(-c3cccs3)nn12 ZINC000008768853 569290351 /nfs/dbraw/zinc/29/03/51/569290351.db2.gz JUTSVEXWWDEPEN-UHFFFAOYSA-N -1 3 435.512 2.949 50 5 IFBAHM CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(OC)ccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000008868259 569480401 /nfs/dbraw/zinc/48/04/01/569480401.db2.gz RDYKOOCAMCNTFS-MRXNPFEDSA-N -1 3 438.458 2.585 50 5 IFBAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000100982806 557209831 /nfs/dbraw/zinc/20/98/31/557209831.db2.gz KMWBBQOLMNGCIL-NVXWUHKLSA-N -1 3 442.815 2.546 50 5 IFBAHM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000100982806 557209835 /nfs/dbraw/zinc/20/98/35/557209835.db2.gz KMWBBQOLMNGCIL-NVXWUHKLSA-N -1 3 442.815 2.546 50 5 IFBAHM Nc1ncnc2nc(Sc3c4nsnc4c(Br)cc3[N+](=O)[O-])[n-]c21 ZINC000002827391 562930272 /nfs/dbraw/zinc/93/02/72/562930272.db2.gz GPWGAAGSSUVVQS-UHFFFAOYSA-N -1 3 425.253 2.762 50 5 IFBAHM Nc1nc[n-]c2nc(Sc3c4nsnc4c(Br)cc3[N+](=O)[O-])nc1-2 ZINC000002827391 562930270 /nfs/dbraw/zinc/93/02/70/562930270.db2.gz GPWGAAGSSUVVQS-UHFFFAOYSA-N -1 3 425.253 2.762 50 5 IFBAHM Nc1[n-]cnc2nc(Sc3c4nsnc4c(Br)cc3[N+](=O)[O-])nc1-2 ZINC000002827391 562930271 /nfs/dbraw/zinc/93/02/71/562930271.db2.gz GPWGAAGSSUVVQS-UHFFFAOYSA-N -1 3 425.253 2.762 50 5 IFBAHM COc1ccc(S(=O)(=O)NN=c2[n-]cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-] ZINC000012937391 568867330 /nfs/dbraw/zinc/86/73/30/568867330.db2.gz LRZPOZWVMGGAGQ-UHFFFAOYSA-N -1 3 426.760 2.976 50 5 IFBAHM COc1cc(C(=O)[N-]c2nc3ccc(S(C)(=O)=O)cc3s2)c([N+](=O)[O-])cc1OC ZINC000009010094 569292877 /nfs/dbraw/zinc/29/28/77/569292877.db2.gz YLVKFYLEUQDSIR-UHFFFAOYSA-N -1 3 437.455 2.878 50 5 IFBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCc3nc(N)no3)c([N+](=O)[O-])c2)c(C)c1 ZINC000078903526 569320234 /nfs/dbraw/zinc/32/02/34/569320234.db2.gz OTCCPNPZJCTCFC-UHFFFAOYSA-N -1 3 432.462 2.632 50 5 IFBAHM Cc1nn(C)c(C(=O)[N-]c2sc(C(=O)N(C)C)c(C)c2C(=O)OC(C)C)c1[N+](=O)[O-] ZINC000002781971 569421084 /nfs/dbraw/zinc/42/10/84/569421084.db2.gz FEPMFGGHUZOGFJ-UHFFFAOYSA-N -1 3 437.478 2.526 50 5 IFBAHM Cc1nn(CC(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-] ZINC000008660865 569469695 /nfs/dbraw/zinc/46/96/95/569469695.db2.gz PQRQEDWFDRWIHJ-UHFFFAOYSA-N -1 3 436.403 2.694 50 5 IFBAHM CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1cccc([N+](=O)[O-])c1 ZINC000008856597 569479789 /nfs/dbraw/zinc/47/97/89/569479789.db2.gz PFFXZYLXISIBFW-CQSZACIVSA-N -1 3 436.471 2.572 50 5 IFBAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cc(OC)ccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000008868257 569480392 /nfs/dbraw/zinc/48/03/92/569480392.db2.gz RDYKOOCAMCNTFS-INIZCTEOSA-N -1 3 438.458 2.585 50 5 IFBAHM C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000072308213 556564631 /nfs/dbraw/zinc/56/46/31/556564631.db2.gz RKGLQMQZVZIXGC-ZDUSSCGKSA-N -1 3 432.864 2.739 50 5 IFBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H]3CCS(=O)(=O)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000018899411 557862746 /nfs/dbraw/zinc/86/27/46/557862746.db2.gz YQAYACIVWUIDBB-CQSZACIVSA-N -1 3 439.515 2.611 50 5 IFBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1NCCN1CCOCC1 ZINC000015208319 568732151 /nfs/dbraw/zinc/73/21/51/568732151.db2.gz AQWDRXAWDJRCAN-UHFFFAOYSA-N -1 3 440.909 2.793 50 5 IFBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002729659 569418067 /nfs/dbraw/zinc/41/80/67/569418067.db2.gz JCMSYBYUGUIFCG-UHFFFAOYSA-N -1 3 436.402 2.709 50 5 IFBAHM CC(C)c1cc([N-]C(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)on1 ZINC000009534265 569545517 /nfs/dbraw/zinc/54/55/17/569545517.db2.gz YXQKRFHESDDVCD-UHFFFAOYSA-N -1 3 446.445 2.781 50 5 IFBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012737846 525302719 /nfs/dbraw/zinc/30/27/19/525302719.db2.gz XYEDVAHFHBFHBZ-UHFFFAOYSA-N -1 3 432.502 2.714 50 5 IFBAHM Cc1nn(Cc2cccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000000655738 557125074 /nfs/dbraw/zinc/12/50/74/557125074.db2.gz HQPSHRDERWBHLO-QGZVFWFLSA-N -1 3 425.367 2.929 50 5 IFBAHM Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652539 557125132 /nfs/dbraw/zinc/12/51/32/557125132.db2.gz RRFNBODQRSSBGR-KRWDZBQOSA-N -1 3 425.367 2.929 50 5 IFBAHM Cc1nn(Cc2cccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000000655736 557125241 /nfs/dbraw/zinc/12/52/41/557125241.db2.gz HQPSHRDERWBHLO-KRWDZBQOSA-N -1 3 425.367 2.929 50 5 IFBAHM O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102801009 557390388 /nfs/dbraw/zinc/39/03/88/557390388.db2.gz MXJIHONUPNMTOX-XHDPSFHLSA-N -1 3 446.294 2.936 50 5 IFBAHM O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102801002 557390455 /nfs/dbraw/zinc/39/04/55/557390455.db2.gz MXJIHONUPNMTOX-ABAIWWIYSA-N -1 3 446.294 2.936 50 5 IFBAHM O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102801007 557390561 /nfs/dbraw/zinc/39/05/61/557390561.db2.gz MXJIHONUPNMTOX-NHYWBVRUSA-N -1 3 446.294 2.936 50 5 IFBAHM COCCOc1ccc(-c2nc3cc4c(cc3[n-]2)[n+]([O-])c2ccccc2[n+]4[O-])cc1OC ZINC000247847994 568632226 /nfs/dbraw/zinc/63/22/26/568632226.db2.gz NPNKIMVSAPJFLP-UHFFFAOYSA-N -1 3 432.436 2.837 50 5 IFBAHM CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000036673300 569132113 /nfs/dbraw/zinc/13/21/13/569132113.db2.gz VQWVWCTZICQCTI-INIZCTEOSA-N -1 3 445.501 2.895 50 5 IFBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@H](CN2CCOCC2)c2ccccc2)ccc1Cl ZINC000012973649 569305577 /nfs/dbraw/zinc/30/55/77/569305577.db2.gz KKVDYQWUZIJUFQ-QGZVFWFLSA-N -1 3 425.894 2.600 50 5 IFBAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000009226148 569513239 /nfs/dbraw/zinc/51/32/39/569513239.db2.gz XEYHWRRWPVFZJX-LLVKDONJSA-N -1 3 427.866 2.871 50 5 IFBAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3CCN(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000021441806 525597893 /nfs/dbraw/zinc/59/78/93/525597893.db2.gz HGGLWEQROYZCIO-UHFFFAOYSA-N -1 3 432.502 2.528 50 5 IFBAHM O=c1nc2ccc(I)cc2c2[n-]c(=O)c(-c3ccc(F)cc3)nn12 ZINC000071924188 556340522 /nfs/dbraw/zinc/34/05/22/556340522.db2.gz OTIJYHQYDWKWAH-UHFFFAOYSA-N -1 3 434.168 2.754 50 5 IFBAHM Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000000652543 557125111 /nfs/dbraw/zinc/12/51/11/557125111.db2.gz RRFNBODQRSSBGR-QGZVFWFLSA-N -1 3 425.367 2.929 50 5 IFBAHM C[C@@H]1CCCN(c2ccc(C(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)cc2[N+](=O)[O-])C1 ZINC000017114586 569174018 /nfs/dbraw/zinc/17/40/18/569174018.db2.gz OOQJPLUCVASWIC-CQSZACIVSA-N -1 3 429.477 2.731 50 5 IFBAHM COC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002101248 569179760 /nfs/dbraw/zinc/17/97/60/569179760.db2.gz YYPVABDGMQUVIT-UHFFFAOYSA-N -1 3 436.402 2.614 50 5 IFBAHM COc1ccc(S(=O)(=O)[N-]N=c2[nH]cc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 ZINC000012986884 569305659 /nfs/dbraw/zinc/30/56/59/569305659.db2.gz NZWPGKYPKVZRST-UHFFFAOYSA-N -1 3 426.760 2.976 50 5 IFBAHM COc1ccc([N-]C(=S)NC(=O)CCC(=O)OCCc2ccccc2)c([N+](=O)[O-])c1 ZINC000012137264 524666856 /nfs/dbraw/zinc/66/68/56/524666856.db2.gz UHBFKPXLVKWXFK-UHFFFAOYSA-N -1 3 431.470 2.983 50 5 IFBAHM COc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013563163 556697451 /nfs/dbraw/zinc/69/74/51/556697451.db2.gz KBQZNKGWZLRXRM-MPGHIAIKSA-N -1 3 439.346 2.707 50 5 IFBAHM CCN1CCC(NC(=O)Cc2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000014523749 557339371 /nfs/dbraw/zinc/33/93/71/557339371.db2.gz NJEARRZRKDPTQP-UHFFFAOYSA-N -1 3 446.529 2.539 50 5 IFBAHM O=[N+]([O-])c1ccc(NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1 ZINC000005942103 568739008 /nfs/dbraw/zinc/73/90/08/568739008.db2.gz OPOUWGWOUABKBP-UHFFFAOYSA-N -1 3 434.352 2.912 50 5 IFBAHM CCOc1c([O-])ccc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-] ZINC000016361670 568878589 /nfs/dbraw/zinc/87/85/89/568878589.db2.gz FJMKYDDNDZKCJM-QGZVFWFLSA-N -1 3 426.429 2.643 50 5 IFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000249684698 569155396 /nfs/dbraw/zinc/15/53/96/569155396.db2.gz DYCVVCHUXHNSEM-XXBNENTESA-N -1 3 449.467 2.771 50 5 IFBAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000029888642 569437172 /nfs/dbraw/zinc/43/71/72/569437172.db2.gz ZEEQPDSVCXEXMB-LLVKDONJSA-N -1 3 443.403 2.870 50 5 IFBAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000029888645 569437181 /nfs/dbraw/zinc/43/71/81/569437181.db2.gz ZEEQPDSVCXEXMB-NSHDSACASA-N -1 3 443.403 2.870 50 5 IFBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1cccc(Cn2nc(C)cc2C)c1 ZINC000040139342 569490904 /nfs/dbraw/zinc/49/09/04/569490904.db2.gz BLEFLZJXPITZKO-UHFFFAOYSA-N -1 3 430.486 2.944 50 5 IFBAHM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012795343 525467444 /nfs/dbraw/zinc/46/74/44/525467444.db2.gz NYVHVZIFUPZZCJ-AWEZNQCLSA-N -1 3 442.472 2.987 50 5 IFBAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000100982812 557209941 /nfs/dbraw/zinc/20/99/41/557209941.db2.gz KMWBBQOLMNGCIL-DOTOQJQBSA-N -1 3 442.815 2.546 50 5 IFBAHM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000100982812 557209944 /nfs/dbraw/zinc/20/99/44/557209944.db2.gz KMWBBQOLMNGCIL-DOTOQJQBSA-N -1 3 442.815 2.546 50 5 IFBAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000014126150 557307102 /nfs/dbraw/zinc/30/71/02/557307102.db2.gz RMRARPSQYYMENB-UHFFFAOYSA-N -1 3 440.416 2.887 50 5 IFBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3CCS(=O)(=O)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000018899413 557862728 /nfs/dbraw/zinc/86/27/28/557862728.db2.gz YQAYACIVWUIDBB-AWEZNQCLSA-N -1 3 439.515 2.611 50 5 IFBAHM Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000037355758 569170953 /nfs/dbraw/zinc/17/09/53/569170953.db2.gz ZQTIUXHBPJSXNX-OAHLLOKOSA-N -1 3 431.474 2.641 50 5 IFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000017044010 569171384 /nfs/dbraw/zinc/17/13/84/569171384.db2.gz DYCVVCHUXHNSEM-CVDCTZTESA-N -1 3 449.467 2.771 50 5 IFBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@@H](CN2CCOCC2)c2ccccc2)ccc1Cl ZINC000012973647 569305557 /nfs/dbraw/zinc/30/55/57/569305557.db2.gz KKVDYQWUZIJUFQ-KRWDZBQOSA-N -1 3 425.894 2.600 50 5 IFBAHM CCOCCn1cnc2sc(C(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c(C)c2c1=O ZINC000002923312 569425495 /nfs/dbraw/zinc/42/54/95/569425495.db2.gz IGLIGMDYVDCVQY-UHFFFAOYSA-N -1 3 432.458 2.972 50 5 IFBAHM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-] ZINC000009224138 569513137 /nfs/dbraw/zinc/51/31/37/569513137.db2.gz QMKLFQSVQPIIGM-UHFFFAOYSA-N -1 3 445.247 2.938 50 5 IFBAHM CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1 ZINC000012583899 520541460 /nfs/dbraw/zinc/54/14/60/520541460.db2.gz NGNDWWMLCUJZTG-HNNXBMFYSA-N -1 3 434.408 2.503 50 5 IFBAHM O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450532 557149072 /nfs/dbraw/zinc/14/90/72/557149072.db2.gz ZMPGMIPFMVBMGP-UHFFFAOYSA-N -1 3 429.907 2.893 50 5 IFBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N(C)CCNC(=O)N(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000095456949 569368952 /nfs/dbraw/zinc/36/89/52/569368952.db2.gz DCZGDTMOROIDIS-UHFFFAOYSA-N -1 3 449.533 2.720 50 5 IFBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009403890 569529571 /nfs/dbraw/zinc/52/95/71/569529571.db2.gz BNAZCYDPPQVSGV-UHFFFAOYSA-N -1 3 434.352 2.912 50 5 IFBAHM