smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000003044896 552275565 /nfs/dbraw/zinc/27/55/65/552275565.db2.gz MWABGMOWPYSTGE-UHFFFAOYSA-N -1 1 552.908 4.911 40 5 KJBBMM Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1C=C([O-])C(=O)Nc1ccc(Cl)cc1C ZINC000005812486 552510120 /nfs/dbraw/zinc/51/01/20/552510120.db2.gz DYHXRAWINWIWSQ-UHFFFAOYSA-N -1 1 587.372 4.927 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 ZINC000008830122 553157944 /nfs/dbraw/zinc/15/79/44/553157944.db2.gz VPRXUYOVNXDRRE-LQWHRVPQSA-N -1 1 509.824 4.817 40 5 KJBBMM O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008833165 553159739 /nfs/dbraw/zinc/15/97/39/553159739.db2.gz PRQDTJCVEBAJMH-UHFFFAOYSA-N -1 1 503.540 4.836 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 ZINC000009312515 553240421 /nfs/dbraw/zinc/24/04/21/553240421.db2.gz VPRXUYOVNXDRRE-WFXMLNOXSA-N -1 1 509.824 4.612 40 5 KJBBMM O=c1c2cccc3cccc(c23)/c1=N/Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012532564 553386811 /nfs/dbraw/zinc/38/68/11/553386811.db2.gz ZLONAUKYVBIVMO-VYIQYICTSA-N -1 1 506.927 4.519 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 ZINC000013143052 553454501 /nfs/dbraw/zinc/45/45/01/553454501.db2.gz VPRXUYOVNXDRRE-LVCYWYKZSA-N -1 1 509.824 4.612 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 ZINC000016729441 553575602 /nfs/dbraw/zinc/57/56/02/553575602.db2.gz NFGMXNWXOWBAAO-LQWHRVPQSA-N -1 1 509.824 4.612 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 ZINC000033670194 553967363 /nfs/dbraw/zinc/96/73/63/553967363.db2.gz NFGMXNWXOWBAAO-WFXMLNOXSA-N -1 1 509.824 4.612 40 5 KJBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000059858169 554455388 /nfs/dbraw/zinc/45/53/88/554455388.db2.gz JISYHUBXAPRAPO-UHFFFAOYSA-N -1 1 624.697 4.855 40 5 KJBBMM O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000059882529 554458432 /nfs/dbraw/zinc/45/84/32/554458432.db2.gz QIUKGUGKGUDBLF-UHFFFAOYSA-N -1 1 601.062 4.883 40 5 KJBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000059883469 554460688 /nfs/dbraw/zinc/46/06/88/554460688.db2.gz VCMRPHBBPKQRPF-UHFFFAOYSA-N -1 1 580.644 4.538 40 5 KJBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059883914 554461569 /nfs/dbraw/zinc/46/15/69/554461569.db2.gz VGOQQSCJXXOPLO-UHFFFAOYSA-N -1 1 580.644 4.538 40 5 KJBBMM O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000059884404 554462396 /nfs/dbraw/zinc/46/23/96/554462396.db2.gz GCUDKGPNWQNAGD-UHFFFAOYSA-N -1 1 601.062 4.883 40 5 KJBBMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059884653 554463063 /nfs/dbraw/zinc/46/30/63/554463063.db2.gz PKVNARKKXMCERR-UHFFFAOYSA-N -1 1 594.671 4.846 40 5 KJBBMM O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000059886068 554466069 /nfs/dbraw/zinc/46/60/69/554466069.db2.gz PLPRSWIPBNLGQZ-UHFFFAOYSA-N -1 1 601.062 4.883 40 5 KJBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059886800 554467427 /nfs/dbraw/zinc/46/74/27/554467427.db2.gz IYVBXZHYDKHDHN-UHFFFAOYSA-N -1 1 580.644 4.538 40 5 KJBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000059887444 554468710 /nfs/dbraw/zinc/46/87/10/554468710.db2.gz KSRUYIVJAZSXRJ-UHFFFAOYSA-N -1 1 610.670 4.547 40 5 KJBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059888123 554470306 /nfs/dbraw/zinc/47/03/06/554470306.db2.gz YUKBDKDNFWYUFI-UHFFFAOYSA-N -1 1 580.644 4.538 40 5 KJBBMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059888570 554471613 /nfs/dbraw/zinc/47/16/13/554471613.db2.gz AOJZGTQQUKRWKM-UHFFFAOYSA-N -1 1 594.671 4.846 40 5 KJBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000059924667 554475795 /nfs/dbraw/zinc/47/57/95/554475795.db2.gz YLKHCVMOMHGQCF-UHFFFAOYSA-N -1 1 516.384 4.644 40 5 KJBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c1 ZINC000060028243 554491370 /nfs/dbraw/zinc/49/13/70/554491370.db2.gz AHNUFTHYGJGRKJ-UHFFFAOYSA-N -1 1 516.384 4.644 40 5 KJBBMM O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)ccc1Cl ZINC000100168944 554237924 /nfs/dbraw/zinc/23/79/24/554237924.db2.gz IWXGLGZMCKWBLD-DHZHZOJOSA-N -1 1 561.894 4.875 40 5 KJBBMM O=C1S/C(=C/c2cc(Br)cc(I)c2[O-])C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000100332276 554314425 /nfs/dbraw/zinc/31/44/25/554314425.db2.gz IGVWOGHUVVCOCW-MKMNVTDBSA-N -1 1 561.151 4.904 40 5 KJBBMM O=c1oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc12 ZINC000102415360 1067212402 /nfs/dbraw/zinc/21/24/02/1067212402.db2.gz UENGMMCRFZQUTB-UHFFFAOYSA-N -1 1 542.541 4.826 40 5 KJBBMM O=c1oc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 ZINC000102415360 1067212396 /nfs/dbraw/zinc/21/23/96/1067212396.db2.gz UENGMMCRFZQUTB-UHFFFAOYSA-N -1 1 542.541 4.826 40 5 KJBBMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000102629222 554989047 /nfs/dbraw/zinc/98/90/47/554989047.db2.gz GEFMIGOBJFLZCZ-UHFFFAOYSA-N -1 1 554.562 4.772 40 5 KJBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 ZINC000102696898 555011303 /nfs/dbraw/zinc/01/13/03/555011303.db2.gz VPRXUYOVNXDRRE-BBTUJRGHSA-N -1 1 509.824 4.612 40 5 KJBBMM O=c1c2cccc3cccc(c23)/c1=N\Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000102983124 555188946 /nfs/dbraw/zinc/18/89/46/555188946.db2.gz ZLONAUKYVBIVMO-SLEBQGDGSA-N -1 1 506.927 4.519 40 5 KJBBMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000103093708 1067213019 /nfs/dbraw/zinc/21/30/19/1067213019.db2.gz ZIMJWYDDHDPVFS-UHFFFAOYSA-N -1 1 562.004 4.538 40 5 KJBBMM Cc1ccc(C(c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)o1 ZINC000103762225 555471596 /nfs/dbraw/zinc/47/15/96/555471596.db2.gz UACLTCQQDSVYPA-UHFFFAOYSA-N -1 1 530.497 4.984 40 5 KJBBMM O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105306434 571394120 /nfs/dbraw/zinc/39/41/20/571394120.db2.gz BPACQHPZASCPAQ-UHFFFAOYSA-N -1 1 535.607 4.541 40 5 KJBBMM Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3[O-])oc2c(C)c1 ZINC000105310481 571396219 /nfs/dbraw/zinc/39/62/19/571396219.db2.gz OSYLIQFEFFUWIX-UHFFFAOYSA-N -1 1 547.593 4.689 40 5 KJBBMM CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3[O-])nc2c1 ZINC000105310619 571396215 /nfs/dbraw/zinc/39/62/15/571396215.db2.gz LAPADSRNZFFMCH-UHFFFAOYSA-N -1 1 547.593 4.634 40 5 KJBBMM O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105310682 571396189 /nfs/dbraw/zinc/39/61/89/571396189.db2.gz RFHRNSGTILIPKT-UHFFFAOYSA-N -1 1 553.984 4.725 40 5 KJBBMM O=C1S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106739251 571417034 /nfs/dbraw/zinc/41/70/34/571417034.db2.gz KVDYDJDYQPUSEW-NSIKDUERSA-N -1 1 561.151 4.904 40 5 KJBBMM O=C1S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106739462 571417155 /nfs/dbraw/zinc/41/71/55/571417155.db2.gz PGYJFOOSRNCDNI-NSIKDUERSA-N -1 1 608.151 4.746 40 5 KJBBMM Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3[O-])oc2c(C)c1 ZINC000112229072 571433932 /nfs/dbraw/zinc/43/39/32/571433932.db2.gz XYVVMMFENXQCHP-UHFFFAOYSA-N -1 1 547.593 4.689 40 5 KJBBMM CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3[O-])nc2c1 ZINC000112229362 571433878 /nfs/dbraw/zinc/43/38/78/571433878.db2.gz ZUOFVVGVAUVKNJ-UHFFFAOYSA-N -1 1 547.593 4.634 40 5 KJBBMM O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112231378 571434216 /nfs/dbraw/zinc/43/42/16/571434216.db2.gz MGLKVEIPVASSME-UHFFFAOYSA-N -1 1 535.607 4.541 40 5 KJBBMM O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112240454 571435178 /nfs/dbraw/zinc/43/51/78/571435178.db2.gz IGHGLLITFQTFAO-UHFFFAOYSA-N -1 1 553.984 4.725 40 5 KJBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 ZINC000140086683 571455010 /nfs/dbraw/zinc/45/50/10/571455010.db2.gz AYAIOXYGBSQMLZ-UHFFFAOYSA-N -1 1 516.384 4.644 40 5 KJBBMM O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000197821781 571564764 /nfs/dbraw/zinc/56/47/64/571564764.db2.gz FZVXKTBOVYWEEH-UHFFFAOYSA-N -1 1 645.513 4.992 40 5 KJBBMM O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000197822294 571564806 /nfs/dbraw/zinc/56/48/06/571564806.db2.gz YTFKKSANFCGWLO-UHFFFAOYSA-N -1 1 645.513 4.992 40 5 KJBBMM O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000197830749 571565599 /nfs/dbraw/zinc/56/55/99/571565599.db2.gz GOHRFOAMHFQQSY-UHFFFAOYSA-N -1 1 645.513 4.992 40 5 KJBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000198315780 571567439 /nfs/dbraw/zinc/56/74/39/571567439.db2.gz NZNYFGOMEFSOQD-UHFFFAOYSA-N -1 1 640.696 4.555 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490527 571860465 /nfs/dbraw/zinc/86/04/65/571860465.db2.gz UCMUJPZNLVCIFL-DQEYMECFSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490561 571860314 /nfs/dbraw/zinc/86/03/14/571860314.db2.gz UCMUJPZNLVCIFL-RPBOFIJWSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490597 571860973 /nfs/dbraw/zinc/86/09/73/571860973.db2.gz UCMUJPZNLVCIFL-LOSJGSFVSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1[N-]S(C)(=O)=O ZINC000225490622 571860917 /nfs/dbraw/zinc/86/09/17/571860917.db2.gz UCMUJPZNLVCIFL-JWQCQUIFSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1[N-]S(C)(=O)=O ZINC000225492991 571862962 /nfs/dbraw/zinc/86/29/62/571862962.db2.gz ADNYTMPIYOPWHP-UIOOFZCWSA-N -1 1 595.659 4.816 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1[N-]S(C)(=O)=O ZINC000225493019 571863028 /nfs/dbraw/zinc/86/30/28/571863028.db2.gz ADNYTMPIYOPWHP-FTJBHMTQSA-N -1 1 595.659 4.816 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1[N-]S(C)(=O)=O ZINC000225493039 571863014 /nfs/dbraw/zinc/86/30/14/571863014.db2.gz ADNYTMPIYOPWHP-IZZNHLLZSA-N -1 1 595.659 4.816 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1[N-]S(C)(=O)=O ZINC000225493056 571862981 /nfs/dbraw/zinc/86/29/81/571862981.db2.gz ADNYTMPIYOPWHP-CLJLJLNGSA-N -1 1 595.659 4.816 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225495275 571865413 /nfs/dbraw/zinc/86/54/13/571865413.db2.gz RMTVPWCDWIFOEI-DQEYMECFSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225495310 571865288 /nfs/dbraw/zinc/86/52/88/571865288.db2.gz RMTVPWCDWIFOEI-RPBOFIJWSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225495348 571865331 /nfs/dbraw/zinc/86/53/31/571865331.db2.gz RMTVPWCDWIFOEI-LOSJGSFVSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O ZINC000225495380 571865191 /nfs/dbraw/zinc/86/51/91/571865191.db2.gz RMTVPWCDWIFOEI-JWQCQUIFSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225495424 571865347 /nfs/dbraw/zinc/86/53/47/571865347.db2.gz SKVMWOWLXJRQRX-DQEYMECFSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225495460 571865243 /nfs/dbraw/zinc/86/52/43/571865243.db2.gz SKVMWOWLXJRQRX-RPBOFIJWSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225495497 571865351 /nfs/dbraw/zinc/86/53/51/571865351.db2.gz SKVMWOWLXJRQRX-LOSJGSFVSA-N -1 1 565.633 4.807 40 5 KJBBMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N-]S(C)(=O)=O ZINC000225495531 571865433 /nfs/dbraw/zinc/86/54/33/571865433.db2.gz SKVMWOWLXJRQRX-JWQCQUIFSA-N -1 1 565.633 4.807 40 5 KJBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl ZINC000408602280 572273280 /nfs/dbraw/zinc/27/32/80/572273280.db2.gz BHMQLUTVHQHCHF-VQHVLOKHSA-N -1 1 521.313 4.689 40 5 KJBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1cc(Cl)c(Cl)cc1Cl ZINC000408603934 572273862 /nfs/dbraw/zinc/27/38/62/572273862.db2.gz HTIPONXUNLUCMP-ZZXKWVIFSA-N -1 1 511.705 4.944 40 5 KJBBMM O=[N+]([O-])c1ccc(Sc2nnc(-c3cc(Br)ccc3[O-])n2-c2ccccc2)c2nonc21 ZINC000408604001 572273857 /nfs/dbraw/zinc/27/38/57/572273857.db2.gz IAMULJRCPILCSI-UHFFFAOYSA-N -1 1 511.317 4.998 40 5 KJBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000408604448 572273975 /nfs/dbraw/zinc/27/39/75/572273975.db2.gz JITUBUSXHKBFBB-RIYZIHGNSA-N -1 1 530.493 4.785 40 5 KJBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000408605528 572274468 /nfs/dbraw/zinc/27/44/68/572274468.db2.gz LWDHPGRMGLEBQS-GQCTYLIASA-N -1 1 521.313 4.689 40 5 KJBBMM Cc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)c1 ZINC000408608193 572275407 /nfs/dbraw/zinc/27/54/07/572275407.db2.gz VIVRBBJLCCWECO-SDNWHVSQSA-N -1 1 541.520 4.545 40 5 KJBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[O-])n2)c1 ZINC000408631586 572287724 /nfs/dbraw/zinc/28/77/24/572287724.db2.gz FTMJAMGZWICOCU-MTJSOVHGSA-N -1 1 524.511 4.884 40 5 KJBBMM COc1ccc(-c2ccc(C=C(Sc3nc(-c4cc(OC)cc(OC)c4)n[nH]3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408631606 572287750 /nfs/dbraw/zinc/28/77/50/572287750.db2.gz FYDTUBXGSKYYOU-MTJSOVHGSA-N -1 1 524.511 4.884 40 5 KJBBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)[O-])n1 ZINC000408632122 572288484 /nfs/dbraw/zinc/28/84/84/572288484.db2.gz NOFVPINSBYTOIT-YBFXNURJSA-N -1 1 501.952 4.860 40 5 KJBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCCCCC3)C(=O)[O-])n2)c1 ZINC000408632808 572289261 /nfs/dbraw/zinc/28/92/61/572289261.db2.gz KPPUSVRJCODTLT-HYARGMPZSA-N -1 1 525.587 4.995 40 5 KJBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(=O)[O-])n2)c1 ZINC000408634467 572291498 /nfs/dbraw/zinc/29/14/98/572291498.db2.gz UYPJTSUCWQNZAN-MTJSOVHGSA-N -1 1 524.511 4.884 40 5 KJBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCCCC3)C(=O)[O-])n2)c1 ZINC000408634935 572291960 /nfs/dbraw/zinc/29/19/60/572291960.db2.gz YDSCIMCWWRWAJG-FYJGNVAPSA-N -1 1 511.560 4.605 40 5 KJBBMM O=C([N-]N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000408676174 572318474 /nfs/dbraw/zinc/31/84/74/572318474.db2.gz AIOJAEATRDHIHH-UHFFFAOYSA-N -1 1 626.837 4.586 40 5 KJBBMM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc(Br)cc2)=C([O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000408680846 572321406 /nfs/dbraw/zinc/32/14/06/572321406.db2.gz HCWFNWJERSLVSK-JOCHJYFZSA-N -1 1 516.369 4.964 40 5 KJBBMM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc(Br)cc2)=C([O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000408680847 572321397 /nfs/dbraw/zinc/32/13/97/572321397.db2.gz HCWFNWJERSLVSK-QFIPXVFZSA-N -1 1 516.369 4.964 40 5 KJBBMM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc(Br)cc2)=C([O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408685209 1066518009 /nfs/dbraw/zinc/51/80/09/1066518009.db2.gz PACCGPKWBYVLSG-JOCHJYFZSA-N -1 1 516.369 4.964 40 5 KJBBMM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc(Br)cc2)=C([O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408685211 1066518067 /nfs/dbraw/zinc/51/80/67/1066518067.db2.gz PACCGPKWBYVLSG-QFIPXVFZSA-N -1 1 516.369 4.964 40 5 KJBBMM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O ZINC000408711333 1066556904 /nfs/dbraw/zinc/55/69/04/1066556904.db2.gz JLFDOUXPIZQDAD-UHFFFAOYSA-N -1 1 621.015 4.781 40 5 KJBBMM O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408922236 1066702933 /nfs/dbraw/zinc/70/29/33/1066702933.db2.gz YIHQMBZSFODMTD-UHFFFAOYSA-N -1 1 645.513 4.992 40 5 KJBBMM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408923167 1066701857 /nfs/dbraw/zinc/70/18/57/1066701857.db2.gz FWTNOGWOWPHTQX-LZWSPWQCSA-N -1 1 502.346 4.810 40 5 KJBBMM O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000408923334 1066701679 /nfs/dbraw/zinc/70/16/79/1066701679.db2.gz BSXMGOUTESZTSV-UHFFFAOYSA-N -1 1 601.062 4.883 40 5 KJBBMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000408923892 1066701667 /nfs/dbraw/zinc/70/16/67/1066701667.db2.gz HUNRZSURGDHNGF-UHFFFAOYSA-N -1 1 594.671 4.846 40 5 KJBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000408924175 1066701132 /nfs/dbraw/zinc/70/11/32/1066701132.db2.gz CZVRQPJEYVOLHY-UHFFFAOYSA-N -1 1 661.114 4.900 40 5 KJBBMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000408924499 1066700500 /nfs/dbraw/zinc/70/05/00/1066700500.db2.gz ORUHKYNZBLJXKS-UHFFFAOYSA-N -1 1 654.723 4.864 40 5 KJBBMM O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408924534 1066700619 /nfs/dbraw/zinc/70/06/19/1066700619.db2.gz JRWBYYFFHUUMJU-YIXHJXPBSA-N -1 1 502.346 4.810 40 5 KJBBMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000408927554 1066711031 /nfs/dbraw/zinc/71/10/31/1066711031.db2.gz XHTPTJGHPCWARJ-UHFFFAOYSA-N -1 1 594.671 4.846 40 5 KJBBMM O=c1[n-]c(-c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)nc2sc3c(c21)CCCC3 ZINC000408993831 1066755882 /nfs/dbraw/zinc/75/58/82/1066755882.db2.gz XBZPFSVHLZWOPR-UHFFFAOYSA-N -1 1 503.569 4.978 40 5 KJBBMM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409087591 1066869941 /nfs/dbraw/zinc/86/99/41/1066869941.db2.gz IZHPOSYYUOQIHF-AMXTYKKZSA-N -1 1 712.604 4.821 40 5 KJBBMM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409087592 1066869980 /nfs/dbraw/zinc/86/99/80/1066869980.db2.gz IZHPOSYYUOQIHF-FVTDTAELSA-N -1 1 712.604 4.821 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1cccs1 ZINC000409088394 1066869318 /nfs/dbraw/zinc/86/93/18/1066869318.db2.gz LLIIJNCTKPRKTD-IDGUORLLSA-N -1 1 657.755 4.861 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1cccs1 ZINC000409088397 1066869253 /nfs/dbraw/zinc/86/92/53/1066869253.db2.gz LLIIJNCTKPRKTD-JCXLJCJISA-N -1 1 657.755 4.861 40 5 KJBBMM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409088826 1066868682 /nfs/dbraw/zinc/86/86/82/1066868682.db2.gz KQDGUSVATHXIFX-IBYCJETLSA-N -1 1 651.170 4.620 40 5 KJBBMM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409088827 1066868732 /nfs/dbraw/zinc/86/87/32/1066868732.db2.gz KQDGUSVATHXIFX-OFCKJYIJSA-N -1 1 651.170 4.620 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409094258 1066861255 /nfs/dbraw/zinc/86/12/55/1066861255.db2.gz CXFGJOIAAOUGQR-RJFKIUDMSA-N -1 1 642.744 4.799 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409094259 1066861136 /nfs/dbraw/zinc/86/11/36/1066861136.db2.gz CXFGJOIAAOUGQR-WPUHHHFCSA-N -1 1 642.744 4.799 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000409094589 1066861169 /nfs/dbraw/zinc/86/11/69/1066861169.db2.gz FFGFMTMGANAUTQ-NPHLBUJTSA-N -1 1 669.716 4.938 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000409094590 1066204439 /nfs/dbraw/zinc/20/44/39/1066204439.db2.gz FFGFMTMGANAUTQ-UJVJZFQOSA-N -1 1 669.716 4.938 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000409095166 1066859980 /nfs/dbraw/zinc/85/99/80/1066859980.db2.gz HCWCARWGEOPWKJ-IDGUORLLSA-N -1 1 657.755 4.861 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000409095167 1066860748 /nfs/dbraw/zinc/86/07/48/1066860748.db2.gz HCWCARWGEOPWKJ-JCXLJCJISA-N -1 1 657.755 4.861 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccccc1 ZINC000409095447 1066859504 /nfs/dbraw/zinc/85/95/04/1066859504.db2.gz HXKTUYNIRINRPG-LRNOEHBCSA-N -1 1 651.726 4.799 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccccc1 ZINC000409095449 1066859518 /nfs/dbraw/zinc/85/95/18/1066859518.db2.gz HXKTUYNIRINRPG-LTHLYLQDSA-N -1 1 651.726 4.799 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409095514 1066859424 /nfs/dbraw/zinc/85/94/24/1066859424.db2.gz BJMOIHJWZDCIDW-AYMIJMNYSA-N -1 1 681.752 4.808 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409095517 1066859372 /nfs/dbraw/zinc/85/93/72/1066859372.db2.gz BJMOIHJWZDCIDW-VXBWEVHPSA-N -1 1 681.752 4.808 40 5 KJBBMM COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n21 ZINC000409095735 1066858844 /nfs/dbraw/zinc/85/88/44/1066858844.db2.gz INGQHPNUUWGBME-AMXTYKKZSA-N -1 1 712.604 4.821 40 5 KJBBMM COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n21 ZINC000409095737 1066858860 /nfs/dbraw/zinc/85/88/60/1066858860.db2.gz INGQHPNUUWGBME-FVTDTAELSA-N -1 1 712.604 4.821 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409096063 1066858247 /nfs/dbraw/zinc/85/82/47/1066858247.db2.gz FIIRBAQXTAESBS-FAAWKKKDSA-N -1 1 669.741 4.824 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409096073 1066858174 /nfs/dbraw/zinc/85/81/74/1066858174.db2.gz FIIRBAQXTAESBS-WLBMKMHBSA-N -1 1 669.741 4.824 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409096177 1066858233 /nfs/dbraw/zinc/85/82/33/1066858233.db2.gz FODPJSRDOZRRPJ-RBXKPUFLSA-N -1 1 654.705 4.876 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409096181 1066858300 /nfs/dbraw/zinc/85/83/00/1066858300.db2.gz FODPJSRDOZRRPJ-STEKTNRRSA-N -1 1 654.705 4.876 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409096534 1066857094 /nfs/dbraw/zinc/85/70/94/1066857094.db2.gz KLQXVUOBOBVYAN-AYMIJMNYSA-N -1 1 681.752 4.808 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409096541 1066322266 /nfs/dbraw/zinc/32/22/66/1066322266.db2.gz KLQXVUOBOBVYAN-VXBWEVHPSA-N -1 1 681.752 4.808 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@H](c3ccc(F)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409097972 1066878164 /nfs/dbraw/zinc/87/81/64/1066878164.db2.gz JSDLPDUUYXCNJY-RBXKPUFLSA-N -1 1 654.705 4.876 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@@H](c3ccc(F)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409097978 1066878180 /nfs/dbraw/zinc/87/81/80/1066878180.db2.gz JSDLPDUUYXCNJY-STEKTNRRSA-N -1 1 654.705 4.876 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br ZINC000409098472 1066877093 /nfs/dbraw/zinc/87/70/93/1066877093.db2.gz LTTGQPYMNUDYCT-NCKPAOEESA-N -1 1 742.630 4.832 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br ZINC000409098476 1066877566 /nfs/dbraw/zinc/87/75/66/1066877566.db2.gz LTTGQPYMNUDYCT-ZREQCCPOSA-N -1 1 742.630 4.832 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@@H](c3ccc(Cl)cc3)C(C(=O)OC(C)C)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409098791 1066877078 /nfs/dbraw/zinc/87/70/78/1066877078.db2.gz PNUKLOVFUBLFLN-NQDYMZAQSA-N -1 1 638.127 4.704 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@H](c3ccc(Cl)cc3)C(C(=O)OC(C)C)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409098792 1066322586 /nfs/dbraw/zinc/32/25/86/1066322586.db2.gz PNUKLOVFUBLFLN-RTOMEVGKSA-N -1 1 638.127 4.704 40 5 KJBBMM COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n21 ZINC000409098961 1066876537 /nfs/dbraw/zinc/87/65/37/1066876537.db2.gz RPRRHGRZKSDLCV-AMXTYKKZSA-N -1 1 668.153 4.712 40 5 KJBBMM COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n21 ZINC000409098963 1066876427 /nfs/dbraw/zinc/87/64/27/1066876427.db2.gz RPRRHGRZKSDLCV-FVTDTAELSA-N -1 1 668.153 4.712 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409099165 1066876504 /nfs/dbraw/zinc/87/65/04/1066876504.db2.gz SIRJJNWEWDXSSK-FAAWKKKDSA-N -1 1 669.741 4.824 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409099167 1066876418 /nfs/dbraw/zinc/87/64/18/1066876418.db2.gz SIRJJNWEWDXSSK-WLBMKMHBSA-N -1 1 669.741 4.824 40 5 KJBBMM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)c1 ZINC000409099349 1066875211 /nfs/dbraw/zinc/87/52/11/1066875211.db2.gz LIQHUULDOFRYNG-MFISQUFLSA-N -1 1 666.741 4.746 40 5 KJBBMM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)c1 ZINC000409099351 1066875351 /nfs/dbraw/zinc/87/53/51/1066875351.db2.gz LIQHUULDOFRYNG-RGDUZTMSSA-N -1 1 666.741 4.746 40 5 KJBBMM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)c(OC)c1 ZINC000409099366 1066875289 /nfs/dbraw/zinc/87/52/89/1066875289.db2.gz QPNJFXGOLSAXET-CWPZDHDOSA-N -1 1 696.767 4.755 40 5 KJBBMM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)c(OC)c1 ZINC000409099367 1066322514 /nfs/dbraw/zinc/32/25/14/1066322514.db2.gz QPNJFXGOLSAXET-JGAIACPSSA-N -1 1 696.767 4.755 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409099415 1066875842 /nfs/dbraw/zinc/87/58/42/1066875842.db2.gz SFFLRAODPXCXFC-DBLMTGOPSA-N -1 1 636.715 4.737 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 ZINC000409099416 1066875943 /nfs/dbraw/zinc/87/59/43/1066875943.db2.gz SFFLRAODPXCXFC-GKKFRVOYSA-N -1 1 636.715 4.737 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409100124 1066873890 /nfs/dbraw/zinc/87/38/90/1066873890.db2.gz SNWNUBXUHIHMBM-KAEZHMCDSA-N -1 1 711.778 4.816 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000409100126 1066874181 /nfs/dbraw/zinc/87/41/81/1066874181.db2.gz SNWNUBXUHIHMBM-LMCWBUNHSA-N -1 1 711.778 4.816 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409100523 1066873443 /nfs/dbraw/zinc/87/34/43/1066873443.db2.gz UEKQBYAOMUNYCB-AYMIJMNYSA-N -1 1 681.752 4.808 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409100524 1066873370 /nfs/dbraw/zinc/87/33/70/1066873370.db2.gz UEKQBYAOMUNYCB-VXBWEVHPSA-N -1 1 681.752 4.808 40 5 KJBBMM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409100856 1066872676 /nfs/dbraw/zinc/87/26/76/1066872676.db2.gz XCKXAGKFEPUACS-NAIWQIQESA-N -1 1 666.741 4.746 40 5 KJBBMM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409100861 1066872887 /nfs/dbraw/zinc/87/28/87/1066872887.db2.gz XCKXAGKFEPUACS-YIECNSLDSA-N -1 1 666.741 4.746 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409101603 1066871731 /nfs/dbraw/zinc/87/17/31/1066871731.db2.gz YSMOQFRTBVPBOV-FDWYDHMUSA-N -1 1 695.735 4.528 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409101606 1066871676 /nfs/dbraw/zinc/87/16/76/1066871676.db2.gz YSMOQFRTBVPBOV-WFJXWAAWSA-N -1 1 695.735 4.528 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409101740 1066871561 /nfs/dbraw/zinc/87/15/61/1066871561.db2.gz QYJQJTJKWINQNX-NSCPVDEPSA-N -1 1 695.735 4.528 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409101742 1066871809 /nfs/dbraw/zinc/87/18/09/1066871809.db2.gz QYJQJTJKWINQNX-WOZRVJTFSA-N -1 1 695.735 4.528 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409102205 1066870376 /nfs/dbraw/zinc/87/03/76/1066870376.db2.gz DDEGHNAXTXZGTD-DSZCBWBRSA-N -1 1 681.752 4.808 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409102207 1066870525 /nfs/dbraw/zinc/87/05/25/1066870525.db2.gz DDEGHNAXTXZGTD-FTFCHFIQSA-N -1 1 681.752 4.808 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000409102358 1066887268 /nfs/dbraw/zinc/88/72/68/1066887268.db2.gz SFSXOAXASYBLHQ-LRNOEHBCSA-N -1 1 651.726 4.799 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000409102361 1066887175 /nfs/dbraw/zinc/88/71/75/1066887175.db2.gz SFSXOAXASYBLHQ-LTHLYLQDSA-N -1 1 651.726 4.799 40 5 KJBBMM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409102858 1066886188 /nfs/dbraw/zinc/88/61/88/1066886188.db2.gz WIILXVUVRMLAMZ-ARLGEPFESA-N -1 1 649.776 4.772 40 5 KJBBMM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409102862 1066886155 /nfs/dbraw/zinc/88/61/55/1066886155.db2.gz WIILXVUVRMLAMZ-SCRHHBKZSA-N -1 1 649.776 4.772 40 5 KJBBMM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000409103401 1066885617 /nfs/dbraw/zinc/88/56/17/1066885617.db2.gz GUUAKGDYZQECDT-CWPZDHDOSA-N -1 1 696.767 4.755 40 5 KJBBMM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(C)cc(=O)[n-]5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000409103408 1066885679 /nfs/dbraw/zinc/88/56/79/1066885679.db2.gz GUUAKGDYZQECDT-JGAIACPSSA-N -1 1 696.767 4.755 40 5 KJBBMM COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409103632 1066885295 /nfs/dbraw/zinc/88/52/95/1066885295.db2.gz CTPCGCBKARKCDF-AMXTYKKZSA-N -1 1 668.153 4.712 40 5 KJBBMM COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409103636 1066885182 /nfs/dbraw/zinc/88/51/82/1066885182.db2.gz CTPCGCBKARKCDF-FVTDTAELSA-N -1 1 668.153 4.712 40 5 KJBBMM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409103857 1066885230 /nfs/dbraw/zinc/88/52/30/1066885230.db2.gz ZHVXGMAUHURYHL-IBYCJETLSA-N -1 1 651.170 4.620 40 5 KJBBMM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409103864 1066885104 /nfs/dbraw/zinc/88/51/04/1066885104.db2.gz ZHVXGMAUHURYHL-OFCKJYIJSA-N -1 1 651.170 4.620 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br ZINC000409104026 1066884772 /nfs/dbraw/zinc/88/47/72/1066884772.db2.gz IFMAYHICRGGTIQ-NCKPAOEESA-N -1 1 742.630 4.832 40 5 KJBBMM CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br ZINC000409104031 1066884781 /nfs/dbraw/zinc/88/47/81/1066884781.db2.gz IFMAYHICRGGTIQ-ZREQCCPOSA-N -1 1 742.630 4.832 40 5 KJBBMM CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)cc1 ZINC000409104695 1066883778 /nfs/dbraw/zinc/88/37/78/1066883778.db2.gz HLNFXDRNZOQDFK-ARLGEPFESA-N -1 1 649.776 4.772 40 5 KJBBMM CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[n-]4)c(=O)n32)cc1 ZINC000409104698 1066321903 /nfs/dbraw/zinc/32/19/03/1066321903.db2.gz HLNFXDRNZOQDFK-SCRHHBKZSA-N -1 1 649.776 4.772 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000409104759 1066883037 /nfs/dbraw/zinc/88/30/37/1066883037.db2.gz FJBOUHKDXRWACO-KKGHXWGNSA-N -1 1 711.778 4.816 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409104761 1066883019 /nfs/dbraw/zinc/88/30/19/1066883019.db2.gz FJBOUHKDXRWACO-NLMYKXADSA-N -1 1 711.778 4.816 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000409105996 1066881658 /nfs/dbraw/zinc/88/16/58/1066881658.db2.gz PWFAJMBWMLJTLF-NPHLBUJTSA-N -1 1 669.716 4.938 40 5 KJBBMM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[n-]3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000409106002 1066881593 /nfs/dbraw/zinc/88/15/93/1066881593.db2.gz PWFAJMBWMLJTLF-UJVJZFQOSA-N -1 1 669.716 4.938 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409106590 1066880304 /nfs/dbraw/zinc/88/03/04/1066880304.db2.gz ODMPGIIKPCEMFY-RJFKIUDMSA-N -1 1 642.744 4.799 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409106593 1066880261 /nfs/dbraw/zinc/88/02/61/1066880261.db2.gz ODMPGIIKPCEMFY-WPUHHHFCSA-N -1 1 642.744 4.799 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@@H](c3ccccc3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409107353 1066887857 /nfs/dbraw/zinc/88/78/57/1066887857.db2.gz OYOYQNWKGDHNAO-DBLMTGOPSA-N -1 1 636.715 4.737 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4n(c3=O)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3)=C(C)N=4)cc2[N+](=O)[O-])n1 ZINC000409107355 1066887680 /nfs/dbraw/zinc/88/76/80/1066887680.db2.gz OYOYQNWKGDHNAO-GKKFRVOYSA-N -1 1 636.715 4.737 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)n1 ZINC000409116293 1066888792 /nfs/dbraw/zinc/88/87/92/1066888792.db2.gz MELFCZQFIMFZTR-NQDYMZAQSA-N -1 1 638.127 4.704 40 5 KJBBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)n1 ZINC000409116307 1066888812 /nfs/dbraw/zinc/88/88/12/1066888812.db2.gz MELFCZQFIMFZTR-RTOMEVGKSA-N -1 1 638.127 4.704 40 5 KJBBMM