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(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000409194660 1072842432 /nfs/dbraw/zinc/84/24/32/1072842432.db2.gz QMQUIPZERUCXNS-DJTCXORXSA-N 0 1 711.584 6.089 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409194432 1072843079 /nfs/dbraw/zinc/84/30/79/1072843079.db2.gz LHNXTOSQUNDLFZ-IPAKXIGBSA-N 0 1 751.674 6.738 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409193552 1072849268 /nfs/dbraw/zinc/84/92/68/1072849268.db2.gz GKPXHOAYDOALOZ-LXYLXTGBSA-N 0 1 723.620 5.958 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000409192987 1072852741 /nfs/dbraw/zinc/85/27/41/1072852741.db2.gz HSXOALAWIAWIFL-KCQXITDRSA-N 0 1 758.065 6.612 40 5 KKBBMN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409193067 1072853027 /nfs/dbraw/zinc/85/30/27/1072853027.db2.gz HSMJNXSBGQTXMB-WQNUKSJVSA-N 0 1 737.647 6.347 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000409192533 1072855265 /nfs/dbraw/zinc/85/52/65/1072855265.db2.gz DSPTVHPMLXNQRC-MSQRCHFZSA-N 0 1 832.542 6.729 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000409192306 1072856693 /nfs/dbraw/zinc/85/66/93/1072856693.db2.gz CFNHGHTYGRZZNF-ZTJHJZSNSA-N 0 1 767.673 6.357 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409192314 1072856824 /nfs/dbraw/zinc/85/68/24/1072856824.db2.gz WJPVABQOFFMSDR-FPWMYLJGSA-N 0 1 800.750 7.417 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409192114 1072857224 /nfs/dbraw/zinc/85/72/24/1072857224.db2.gz AJKOSQOFRBGFBY-SPLCHINYSA-N 0 1 790.110 7.740 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191092 1072864741 /nfs/dbraw/zinc/86/47/41/1072864741.db2.gz SEWBANRXOZSBOG-XIHDXPBISA-N 0 1 830.570 7.501 40 5 KKBBMN COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409190150 1072872842 /nfs/dbraw/zinc/87/28/42/1072872842.db2.gz LNXPAWKAOZLLAM-QVPVGFNESA-N 0 1 816.543 7.109 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409189596 1072875205 /nfs/dbraw/zinc/87/52/05/1072875205.db2.gz RDTDLRACNJWFEF-JBDHCHCMSA-N 0 1 746.683 7.087 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409189394 1072877183 /nfs/dbraw/zinc/87/71/83/1072877183.db2.gz GDTYHEAAARIYBS-LXYLXTGBSA-N 0 1 739.688 6.672 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000409188760 1072881026 /nfs/dbraw/zinc/88/10/26/1072881026.db2.gz GEYBIXZJDIWUHT-CCORILLZSA-N 0 1 773.655 7.226 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409188176 1072883558 /nfs/dbraw/zinc/88/35/58/1072883558.db2.gz BODJZYAUROKTLE-KJDHVJLISA-N 0 1 785.691 7.096 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409187658 1072886428 /nfs/dbraw/zinc/88/64/28/1072886428.db2.gz AKDZGAOVGQBIKW-KEPJHFNWSA-N 0 1 751.674 6.738 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000098000104 554048429 /nfs/dbraw/zinc/04/84/29/554048429.db2.gz ODVUFQBIYPEETO-AWCRTANDSA-N 0 1 579.565 5.182 40 5 KKBBMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000098000208 554049318 /nfs/dbraw/zinc/04/93/18/554049318.db2.gz PWBCNOWNLUBNBZ-LSQMVHIFSA-N 0 1 582.407 5.075 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2Cl ZINC000101027893 554564409 /nfs/dbraw/zinc/56/44/09/554564409.db2.gz JVKPCBRVLGBSSO-UHFFFAOYSA-N 0 1 543.985 5.487 40 5 KKBBMN O=C1[C@@H]2[C@H](c3c4ccccc4cc4ccccc43)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739777 555028571 /nfs/dbraw/zinc/02/85/71/555028571.db2.gz JWHXOMINVDSPGA-ULNSLHSMSA-N 0 1 539.418 7.351 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060461 555241608 /nfs/dbraw/zinc/24/16/08/555241608.db2.gz RTWWHVYTDFRGAQ-QGJGWMSESA-N 0 1 625.725 7.574 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332734 555359600 /nfs/dbraw/zinc/35/96/00/555359600.db2.gz XNSAOEIVFPMTFN-XJBBNLILSA-N 0 1 583.644 6.403 40 5 KKBBMN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000103570238 555450750 /nfs/dbraw/zinc/45/07/50/555450750.db2.gz ARFPDNHPVKDBPQ-LNHQPZRBSA-N 0 1 541.563 5.451 40 5 KKBBMN O=Cc1ccccc1-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000150342516 571458647 /nfs/dbraw/zinc/45/86/47/571458647.db2.gz IXMWRMWFCFDTKE-UHFFFAOYSA-N 0 1 642.762 11.351 40 5 KKBBMN COC(=O)c1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5cc(C(=O)OC)cc([N+](=O)[O-])c5)cc4[nH]3)cc2)cc([N+](=O)[O-])c1 ZINC000150470417 571509398 /nfs/dbraw/zinc/50/93/98/571509398.db2.gz DPWJMBYQRBZBMX-UHFFFAOYSA-N 0 1 638.549 5.124 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000409193814 1072847142 /nfs/dbraw/zinc/84/71/42/1072847142.db2.gz MTWMMMFKPBPPPB-ZCWBPALNSA-N 0 1 753.646 5.967 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000409191135 1072865367 /nfs/dbraw/zinc/86/53/67/1072865367.db2.gz ZVHBAMXMSSYIDG-JESJEVRBSA-N 0 1 799.718 7.486 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409190992 1072866542 /nfs/dbraw/zinc/86/65/42/1072866542.db2.gz XWWRFEBEPUNDGO-HOGDLBODSA-N 0 1 773.680 7.111 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190236 1072871543 /nfs/dbraw/zinc/87/15/43/1072871543.db2.gz QIDGDHJKDBILOI-FZEVDNDPSA-N 0 1 781.700 6.747 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000008927190 553191601 /nfs/dbraw/zinc/19/16/01/553191601.db2.gz VFILCUMPYXSAII-BRLSFAGNSA-N 0 1 550.721 8.218 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779786 553581823 /nfs/dbraw/zinc/58/18/23/553581823.db2.gz WHQGNLKTOMJRNN-UHFFFAOYSA-N 0 1 507.568 5.441 40 5 KKBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000100309809 554299308 /nfs/dbraw/zinc/29/93/08/554299308.db2.gz OUEAVSGZZHDXKI-UHFFFAOYSA-N 0 1 547.774 5.651 40 5 KKBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100311094 554300656 /nfs/dbraw/zinc/30/06/56/554300656.db2.gz ADHOHGGSYBRYSM-UHFFFAOYSA-N 0 1 547.774 5.651 40 5 KKBBMN Cc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)ccc1[N+](=O)[O-] ZINC000100311777 554301271 /nfs/dbraw/zinc/30/12/71/554301271.db2.gz SBDFOBRWTOFAIV-UHFFFAOYSA-N 0 1 527.356 5.306 40 5 KKBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000059887993 554470009 /nfs/dbraw/zinc/47/00/09/554470009.db2.gz ZTNJGDKHEFZEFR-LGUFXXKBSA-N 0 1 543.601 5.892 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191115 554894348 /nfs/dbraw/zinc/89/43/48/554894348.db2.gz NOYOEFCLXORAPK-GCLYCDDRSA-N 0 1 597.671 6.649 40 5 KKBBMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000102675568 555003758 /nfs/dbraw/zinc/00/37/58/555003758.db2.gz VAMMHMBTLSBKCE-CNTDHZNPSA-N 0 1 507.652 8.152 40 5 KKBBMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000102675570 555003839 /nfs/dbraw/zinc/00/38/39/555003839.db2.gz VAMMHMBTLSBKCE-DGMPMNQPSA-N 0 1 507.652 8.152 40 5 KKBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102761298 555052387 /nfs/dbraw/zinc/05/23/87/555052387.db2.gz AOALKDZKDYFDQM-XPWALMASSA-N 0 1 512.349 5.515 40 5 KKBBMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871712 555102411 /nfs/dbraw/zinc/10/24/11/555102411.db2.gz NZYFSQLOPMUSLX-PVHODMMVSA-N 0 1 553.502 5.004 40 5 KKBBMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103551362 555443735 /nfs/dbraw/zinc/44/37/35/555443735.db2.gz UBLRONAYKDNJFH-JUQCDRLLSA-N 0 1 555.590 5.759 40 5 KKBBMN O=Cc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000150342497 571458668 /nfs/dbraw/zinc/45/86/68/571458668.db2.gz ICUCVEDZZXQQMZ-UHFFFAOYSA-N 0 1 642.762 11.351 40 5 KKBBMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000408841602 1070045139 /nfs/dbraw/zinc/04/51/39/1070045139.db2.gz LYMFAECCAYBYKO-SEXPAEGTSA-N 0 1 594.874 5.348 40 5 KKBBMN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409192955 1072851931 /nfs/dbraw/zinc/85/19/31/1072851931.db2.gz GLLXEMGQOPRXMX-SZYVSPPHSA-N 0 1 751.674 6.737 40 5 KKBBMN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409192952 1072852053 /nfs/dbraw/zinc/85/20/53/1072852053.db2.gz GLLXEMGQOPRXMX-QUNTYYFUSA-N 0 1 751.674 6.737 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409190755 1072867026 /nfs/dbraw/zinc/86/70/26/1072867026.db2.gz WAEUMEIZAKUJDH-FUYPNTDJSA-N 0 1 797.746 8.210 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409189751 1072873687 /nfs/dbraw/zinc/87/36/87/1072873687.db2.gz IDORGGXUHPSZRM-PBKKUYBVSA-N 0 1 802.516 6.721 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409189749 1072873956 /nfs/dbraw/zinc/87/39/56/1072873956.db2.gz IDORGGXUHPSZRM-FSEOGBMLSA-N 0 1 802.516 6.721 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000409188764 1072880899 /nfs/dbraw/zinc/88/08/99/1072880899.db2.gz GEYBIXZJDIWUHT-SPLCHINYSA-N 0 1 773.655 7.226 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409187661 1072886311 /nfs/dbraw/zinc/88/63/11/1072886311.db2.gz AKDZGAOVGQBIKW-MIUGUJGPSA-N 0 1 751.674 6.738 40 5 KKBBMN CCCC[NH+](CCCC)CCNc1ccc([N-]S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12 ZINC000004522227 552462631 /nfs/dbraw/zinc/46/26/31/552462631.db2.gz HNLXMYJBRLQRKH-UHFFFAOYSA-N 0 1 537.751 6.530 40 5 KKBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000100310220 554300041 /nfs/dbraw/zinc/30/00/41/554300041.db2.gz ODBZIUHWDKYQLH-UHFFFAOYSA-N 0 1 547.774 5.651 40 5 KKBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100310599 554300600 /nfs/dbraw/zinc/30/06/00/554300600.db2.gz KKNQPXASACVPRV-UHFFFAOYSA-N 0 1 592.225 5.760 40 5 KKBBMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103549896 555443159 /nfs/dbraw/zinc/44/31/59/555443159.db2.gz ZJYJLYAGGWEYIV-WLDYPGBFSA-N 0 1 569.617 6.149 40 5 KKBBMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103553042 555444827 /nfs/dbraw/zinc/44/48/27/555444827.db2.gz KHCVIOANXKIKGD-HPNWTYDNSA-N 0 1 571.589 5.460 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000409192537 1070610735 /nfs/dbraw/zinc/61/07/35/1070610735.db2.gz DSWYVXCWSUZUAK-SEXPAEGTSA-N 0 1 699.623 6.011 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408732972 1071576317 /nfs/dbraw/zinc/57/63/17/1071576317.db2.gz CBWLALHIDHRDIX-QJWUKVPRSA-N 0 1 797.365 5.190 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000409192990 1072852647 /nfs/dbraw/zinc/85/26/47/1072852647.db2.gz HSXOALAWIAWIFL-LRAMOIDDSA-N 0 1 758.065 6.612 40 5 KKBBMN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409192546 1072854987 /nfs/dbraw/zinc/85/49/87/1072854987.db2.gz YPFCFBILFQWIHN-YRSDHNRQSA-N 0 1 753.715 7.060 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409191397 1072863127 /nfs/dbraw/zinc/86/31/27/1072863127.db2.gz GMJFNUXDDINXCN-BXMULHQWSA-N 0 1 780.716 6.272 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191095 1072864787 /nfs/dbraw/zinc/86/47/87/1072864787.db2.gz SEWBANRXOZSBOG-ZTJHJZSNSA-N 0 1 830.570 7.501 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190499 1072868621 /nfs/dbraw/zinc/86/86/21/1072868621.db2.gz YOHSUHFULUMGNP-BUDNTJSZSA-N 0 1 786.119 7.392 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000409189482 1072875759 /nfs/dbraw/zinc/87/57/59/1072875759.db2.gz GZQJPVHFCAATJO-GAPLDZIPSA-N 0 1 820.136 7.749 40 5 KKBBMN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000409188035 1072884049 /nfs/dbraw/zinc/88/40/49/1072884049.db2.gz FGYQQHXDRJDDGU-QHCWNQLDSA-N 0 1 800.706 7.042 40 5 KKBBMN CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc([N+](=O)[O-])c1O ZINC000019843036 553623170 /nfs/dbraw/zinc/62/31/70/553623170.db2.gz XCMYOITUCOXMGQ-QHCPKHFHSA-N 0 1 503.540 5.347 40 5 KKBBMN O=c1/c(=C\c2cc(Cl)cc(Cl)c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958349 554541329 /nfs/dbraw/zinc/54/13/29/554541329.db2.gz AGIHPYQYFIRIDB-XOBACGFXSA-N 0 1 550.423 5.239 40 5 KKBBMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988478 554549173 /nfs/dbraw/zinc/54/91/73/554549173.db2.gz BBWHDXQVADKUQC-UHFFFAOYSA-N 0 1 577.527 5.339 40 5 KKBBMN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000101104260 554639768 /nfs/dbraw/zinc/63/97/68/554639768.db2.gz VKDBGFAGBJMRKW-UHFFFAOYSA-N 0 1 541.696 5.177 40 5 KKBBMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974107 555184042 /nfs/dbraw/zinc/18/40/42/555184042.db2.gz PWBCNOWNLUBNBZ-GIFXNVAJSA-N 0 1 582.407 5.075 40 5 KKBBMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103549907 555443097 /nfs/dbraw/zinc/44/30/97/555443097.db2.gz ZJYJLYAGGWEYIV-RAESKKBESA-N 0 1 569.617 6.149 40 5 KKBBMN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000103552794 555444863 /nfs/dbraw/zinc/44/48/63/555444863.db2.gz WMZUMKLGYFTYLW-BESNRVDSSA-N 0 1 535.600 5.492 40 5 KKBBMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000104054144 571371934 /nfs/dbraw/zinc/37/19/34/571371934.db2.gz KSFYBRZTBGDRCL-NBJHOTSESA-N 0 1 575.646 6.211 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059195 571372098 /nfs/dbraw/zinc/37/20/98/571372098.db2.gz BSYIHBQFXRTASG-AWCRTANDSA-N 0 1 579.565 5.182 40 5 KKBBMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)[nH]c2-c2ccc(Oc3ccc(-c4nc(-c5ccc(Br)cc5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150351393 571462278 /nfs/dbraw/zinc/46/22/78/571462278.db2.gz ORPYJYZJJLHLSK-UHFFFAOYSA-N 0 1 854.515 12.269 40 5 KKBBMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5ccc(Br)cc5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150351393 571462280 /nfs/dbraw/zinc/46/22/80/571462280.db2.gz ORPYJYZJJLHLSK-UHFFFAOYSA-N 0 1 854.515 12.269 40 5 KKBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1 ZINC000409178889 1072814670 /nfs/dbraw/zinc/81/46/70/1072814670.db2.gz JKRPKUGBXQUOTF-UHFFFAOYSA-N 0 1 705.167 5.217 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409192399 1072825798 /nfs/dbraw/zinc/82/57/98/1072825798.db2.gz CHQSHDLXXRKANV-LNXFQTKESA-N 0 1 728.039 6.603 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000409194942 1072840468 /nfs/dbraw/zinc/84/04/68/1072840468.db2.gz RELXYTUZEZNECT-JAYSWQADSA-N 0 1 693.594 5.950 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409194429 1072843265 /nfs/dbraw/zinc/84/32/65/1072843265.db2.gz LHNXTOSQUNDLFZ-FHQMNNMHSA-N 0 1 751.674 6.738 40 5 KKBBMN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409193172 1072851566 /nfs/dbraw/zinc/85/15/66/1072851566.db2.gz DLZAJKXFJYNZTD-ALUWMOPFSA-N 0 1 737.647 6.347 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409192319 1072856886 /nfs/dbraw/zinc/85/68/86/1072856886.db2.gz WJPVABQOFFMSDR-VEOKEAFVSA-N 0 1 800.750 7.417 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191907 1072858254 /nfs/dbraw/zinc/85/82/54/1072858254.db2.gz QBQRXQCOWZQRCJ-GEYGMGCISA-N 0 1 782.735 8.149 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC ZINC000409191723 1072861240 /nfs/dbraw/zinc/86/12/40/1072861240.db2.gz LODDBNYSQCLFIR-KCQXITDRSA-N 0 1 802.516 6.721 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC ZINC000409191724 1072861355 /nfs/dbraw/zinc/86/13/55/1072861355.db2.gz LODDBNYSQCLFIR-LRAMOIDDSA-N 0 1 802.516 6.721 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409191740 1072861406 /nfs/dbraw/zinc/86/14/06/1072861406.db2.gz MBZTWHDKRSTSPA-ZWTBYVTRSA-N 0 1 723.620 5.958 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000409190435 1072871058 /nfs/dbraw/zinc/87/10/58/1072871058.db2.gz NFIDKKLEBZDHKY-VCLSCOGJSA-N 0 1 813.745 7.874 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409189396 1072877455 /nfs/dbraw/zinc/87/74/55/1072877455.db2.gz GDTYHEAAARIYBS-XGLZOBASSA-N 0 1 739.688 6.672 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188346 1072883194 /nfs/dbraw/zinc/88/31/94/1072883194.db2.gz GXLYCFUZVBHWLJ-PLMBTIQCSA-N 0 1 775.099 7.679 40 5 KKBBMN COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409187788 1072885913 /nfs/dbraw/zinc/88/59/13/1072885913.db2.gz CIPVUZFQZJGIEZ-UWRMONIRSA-N 0 1 772.092 7.000 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000008739523 553131318 /nfs/dbraw/zinc/13/13/18/553131318.db2.gz VAMMHMBTLSBKCE-FNHUQLNKSA-N 0 1 507.652 8.152 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2C ZINC000016779634 553581949 /nfs/dbraw/zinc/58/19/49/553581949.db2.gz VLVPOFOEXDUKOT-UHFFFAOYSA-N 0 1 507.568 5.441 40 5 KKBBMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103551368 555443746 /nfs/dbraw/zinc/44/37/46/555443746.db2.gz UBLRONAYKDNJFH-HPNWTYDNSA-N 0 1 555.590 5.759 40 5 KKBBMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103553033 555444720 /nfs/dbraw/zinc/44/47/20/555444720.db2.gz KHCVIOANXKIKGD-JCUDBWTNSA-N 0 1 571.589 5.460 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000103555995 555446273 /nfs/dbraw/zinc/44/62/73/555446273.db2.gz IIGHFBBSFNYSHR-PJGOFDOSSA-N 0 1 545.551 5.434 40 5 KKBBMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103627331 555457610 /nfs/dbraw/zinc/45/76/10/555457610.db2.gz ZMIHIEGLVVBBGF-JUQCDRLLSA-N 0 1 571.589 5.460 40 5 KKBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)cc2)c1 ZINC000408920791 1071097948 /nfs/dbraw/zinc/09/79/48/1071097948.db2.gz NBFAOIDMMAOYPG-NLRVBDNBSA-N 0 1 559.600 5.592 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733216 1071572745 /nfs/dbraw/zinc/57/27/45/1071572745.db2.gz GJPXUSCZKQJEFO-WNOXZJQASA-N 0 1 817.783 5.535 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409191232 1072864027 /nfs/dbraw/zinc/86/40/27/1072864027.db2.gz DWBGAOAJEWXHCT-PQNXSAFSSA-N 0 1 785.691 7.096 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409190758 1072867066 /nfs/dbraw/zinc/86/70/66/1072867066.db2.gz WAEUMEIZAKUJDH-VWUPUJNNSA-N 0 1 797.746 8.210 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000409190434 1072870818 /nfs/dbraw/zinc/87/08/18/1072870818.db2.gz NFIDKKLEBZDHKY-TVRVIFGSSA-N 0 1 813.745 7.874 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000409188848 1072879545 /nfs/dbraw/zinc/87/95/45/1072879545.db2.gz BBBGJGIUEKLFSB-INJWXVQMSA-N 0 1 753.646 5.967 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000008927192 553191632 /nfs/dbraw/zinc/19/16/32/553191632.db2.gz VFILCUMPYXSAII-IUXNSEDMSA-N 0 1 550.721 8.218 40 5 KKBBMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000009009575 553199250 /nfs/dbraw/zinc/19/92/50/553199250.db2.gz JWJMOAGUGRHVMR-YSRRZRNESA-N 0 1 521.573 5.183 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)c2C ZINC000101027895 554564355 /nfs/dbraw/zinc/56/43/55/554564355.db2.gz VYSWMDJTINTKLQ-UHFFFAOYSA-N 0 1 537.594 5.450 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191036 554894119 /nfs/dbraw/zinc/89/41/19/554894119.db2.gz SHEJUFCNSNOQPC-XGHZCBFSSA-N 0 1 611.698 7.040 40 5 KKBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000105311136 571396648 /nfs/dbraw/zinc/39/66/48/571396648.db2.gz WJSBQROMXBUZBX-UHFFFAOYSA-N 0 1 541.177 5.212 40 5 KKBBMN O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106738954 571417081 /nfs/dbraw/zinc/41/70/81/571417081.db2.gz CIEAULXGCJMFFD-NSIKDUERSA-N 0 1 514.151 5.062 40 5 KKBBMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)C(C)=NN(c2ccccc2)C1=O ZINC000221965423 571604604 /nfs/dbraw/zinc/60/46/04/571604604.db2.gz YRGNNBWEALFYLI-WFLWKIQJSA-N 0 1 625.645 5.410 40 5 KKBBMN Cc1ccc(-n2c(Sc3ccc(C=O)cc3[N+](=O)[O-])nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000408605241 572274263 /nfs/dbraw/zinc/27/42/63/572274263.db2.gz LEXFNZWOGVMTHA-UHFFFAOYSA-N 0 1 525.384 5.891 40 5 KKBBMN Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3C=O)nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000408609335 572275713 /nfs/dbraw/zinc/27/57/13/572275713.db2.gz ZKFMFFUVYAQKCD-UHFFFAOYSA-N 0 1 525.384 5.891 40 5 KKBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000409180272 1070597441 /nfs/dbraw/zinc/59/74/41/1070597441.db2.gz VSHMMGLRVCCYIO-UHFFFAOYSA-N 0 1 689.168 5.517 40 5 KKBBMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1 ZINC000409173713 1072725936 /nfs/dbraw/zinc/72/59/36/1072725936.db2.gz QPBJNMSFYSVAFS-UHFFFAOYSA-N 0 1 705.167 5.217 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409192384 1072825743 /nfs/dbraw/zinc/82/57/43/1072825743.db2.gz BYVPTUBSHCZGTE-IVQFASICSA-N 0 1 763.729 7.853 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409195146 1072838236 /nfs/dbraw/zinc/83/82/36/1072838236.db2.gz UBKBXLJPBDJDQJ-WLNFRNCRSA-N 0 1 765.657 6.459 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000409192531 1072855027 /nfs/dbraw/zinc/85/50/27/1072855027.db2.gz DSPTVHPMLXNQRC-BISNYGKSSA-N 0 1 832.542 6.729 40 5 KKBBMN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409190151 1072872662 /nfs/dbraw/zinc/87/26/62/1072872662.db2.gz LNXPAWKAOZLLAM-UWRMONIRSA-N 0 1 816.543 7.109 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188006 1072884308 /nfs/dbraw/zinc/88/43/08/1072884308.db2.gz FBVCXBWZNGASMI-UAMLYEQYSA-N 0 1 740.654 7.025 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2C ZINC000016779781 553581901 /nfs/dbraw/zinc/58/19/01/553581901.db2.gz RWMCIMQXNFLKEK-UHFFFAOYSA-N 0 1 523.567 5.142 40 5 KKBBMN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000100309275 554298491 /nfs/dbraw/zinc/29/84/91/554298491.db2.gz FSNWLVILPLUPIP-UHFFFAOYSA-N 0 1 527.356 5.306 40 5 KKBBMN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100311178 554300572 /nfs/dbraw/zinc/30/05/72/554300572.db2.gz RKTGQMAMCYXQHH-UHFFFAOYSA-N 0 1 543.355 5.007 40 5 KKBBMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988473 554549222 /nfs/dbraw/zinc/54/92/22/554549222.db2.gz VYYVYZZBWNDOKQ-UHFFFAOYSA-N 0 1 532.530 5.430 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2Cl ZINC000101027897 554564423 /nfs/dbraw/zinc/56/44/23/554564423.db2.gz DDPUDNFMCOZXEW-UHFFFAOYSA-N 0 1 527.986 5.786 40 5 KKBBMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101539879 554795759 /nfs/dbraw/zinc/79/57/59/554795759.db2.gz PWBCNOWNLUBNBZ-CUYJMHBOSA-N 0 1 582.407 5.075 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191065 554894107 /nfs/dbraw/zinc/89/41/07/554894107.db2.gz WKIVEZKDGCBOBQ-WQDCPGLISA-N 0 1 597.671 6.649 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102973818 555183589 /nfs/dbraw/zinc/18/35/89/555183589.db2.gz ODVUFQBIYPEETO-SSBOKUKZSA-N 0 1 579.565 5.182 40 5 KKBBMN Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408676561 572318713 /nfs/dbraw/zinc/31/87/13/572318713.db2.gz ARTPDNOXINZYGJ-QFIPXVFZSA-N 0 1 506.363 5.508 40 5 KKBBMN O=C1OC(c2sc3cc([N+](=O)[O-])ccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000408841479 1070044440 /nfs/dbraw/zinc/04/44/40/1070044440.db2.gz HGPJDYGKSVCNBO-UUILKARUSA-N 0 1 558.591 6.038 40 5 KKBBMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)c(OC)c1 ZINC000409171781 1072737051 /nfs/dbraw/zinc/73/70/51/1072737051.db2.gz AJVIXDXVMQBHMG-NLRVBDNBSA-N 0 1 559.600 5.592 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000409194662 1072842652 /nfs/dbraw/zinc/84/26/52/1072842652.db2.gz QMQUIPZERUCXNS-LNXFQTKESA-N 0 1 711.584 6.089 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409193758 1072848831 /nfs/dbraw/zinc/84/88/31/1072848831.db2.gz MCGLUTXXPVJOFU-ZJTZAHLKSA-N 0 1 755.109 6.908 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409193553 1072849331 /nfs/dbraw/zinc/84/93/31/1072849331.db2.gz GKPXHOAYDOALOZ-XGLZOBASSA-N 0 1 723.620 5.958 40 5 KKBBMN COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409192209 1072856348 /nfs/dbraw/zinc/85/63/48/1072856348.db2.gz AABLGZTWGCHIJH-HWMKKPCCSA-N 0 1 767.673 6.355 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190501 1072868867 /nfs/dbraw/zinc/86/88/67/1072868867.db2.gz YOHSUHFULUMGNP-FCVOFCDTSA-N 0 1 786.119 7.392 40 5 KKBBMN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188782 1072881171 /nfs/dbraw/zinc/88/11/71/1072881171.db2.gz ALJAFKURJBFQRI-CCVBWGSMSA-N 0 1 742.066 6.992 40 5 KKBBMN CCOC(=O)c1c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000008765723 553138378 /nfs/dbraw/zinc/13/83/78/553138378.db2.gz AVIQCQPKPUAMMT-UHFFFAOYSA-N 0 1 516.531 6.139 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)c2C ZINC000016779788 553581877 /nfs/dbraw/zinc/58/18/77/553581877.db2.gz HEEFQDKSSTZKKA-UHFFFAOYSA-N 0 1 521.595 5.750 40 5 KKBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000019927870 553634058 /nfs/dbraw/zinc/63/40/58/553634058.db2.gz HUJCTORWECHHRD-UHFFFAOYSA-N 0 1 503.165 5.180 40 5 KKBBMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100309779 554298936 /nfs/dbraw/zinc/29/89/36/554298936.db2.gz QNZSDRDAUZOLJG-UHFFFAOYSA-N 0 1 520.295 6.383 40 5 KKBBMN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000100309970 554299664 /nfs/dbraw/zinc/29/96/64/554299664.db2.gz UVSVWECYUMQJAM-DUXPYHPUSA-N 0 1 535.601 5.005 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191079 554894064 /nfs/dbraw/zinc/89/40/64/554894064.db2.gz WKIVEZKDGCBOBQ-HREFQMLDSA-N 0 1 597.671 6.649 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000102675564 555003777 /nfs/dbraw/zinc/00/37/77/555003777.db2.gz VAMMHMBTLSBKCE-AKCYEVJASA-N 0 1 507.652 8.152 40 5 KKBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102738710 555027519 /nfs/dbraw/zinc/02/75/19/555027519.db2.gz XOGFVUWLFDJLNB-AWCRTANDSA-N 0 1 504.973 6.698 40 5 KKBBMN O=C1[C@@H]2[C@H](c3c4ccccc4cc4ccccc43)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102742067 555030789 /nfs/dbraw/zinc/03/07/89/555030789.db2.gz IVXWRWYERCRTMU-ULNSLHSMSA-N 0 1 549.424 6.807 40 5 KKBBMN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000103546610 555441002 /nfs/dbraw/zinc/44/10/02/555441002.db2.gz PSQFWVFXXVDHGV-HKFRAXQBSA-N 0 1 541.563 5.451 40 5 KKBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408732040 1071579598 /nfs/dbraw/zinc/57/95/98/1071579598.db2.gz OLBVMCCYPWLBIZ-WIEBJJNQSA-N 0 1 670.527 5.415 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000409195041 1072839095 /nfs/dbraw/zinc/83/90/95/1072839095.db2.gz SQSMIAMMOOCWSN-PNUVFATHSA-N 0 1 815.717 7.104 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000409194707 1072841202 /nfs/dbraw/zinc/84/12/02/1072841202.db2.gz QKAIVMFJMFOFPK-NAIWQIQESA-N 0 1 761.694 7.148 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409194117 1072845125 /nfs/dbraw/zinc/84/51/25/1072845125.db2.gz MYNCPVWIXSEEPY-LIUIRDFASA-N 0 1 737.603 5.678 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000409192540 1072855345 /nfs/dbraw/zinc/85/53/45/1072855345.db2.gz DSWYVXCWSUZUAK-XOBACGFXSA-N 0 1 699.623 6.011 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409190751 1072866964 /nfs/dbraw/zinc/86/69/64/1072866964.db2.gz QLYQTGIMPNVGOQ-DJPQNNMESA-N 0 1 801.759 7.809 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409190754 1072867225 /nfs/dbraw/zinc/86/72/25/1072867225.db2.gz QLYQTGIMPNVGOQ-PQNXSAFSSA-N 0 1 801.759 7.809 40 5 KKBBMN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409189882 1072872701 /nfs/dbraw/zinc/87/27/01/1072872701.db2.gz UNIHXAVMIXOWPI-SOJUGJLBSA-N 0 1 770.680 7.034 40 5 KKBBMN CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc21 ZINC000008833771 553160361 /nfs/dbraw/zinc/16/03/61/553160361.db2.gz UJDVFBRFUUGKKX-UHFFFAOYSA-N 0 1 512.540 5.569 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016779636 553581932 /nfs/dbraw/zinc/58/19/32/553581932.db2.gz FWKWLEBTRCEQMX-UHFFFAOYSA-N 0 1 507.568 5.441 40 5 KKBBMN c1cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000027521195 553827346 /nfs/dbraw/zinc/82/73/46/553827346.db2.gz AQPPOLXYUQPDOD-UHFFFAOYSA-N 0 1 614.752 11.538 40 5 KKBBMN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310147 554300049 /nfs/dbraw/zinc/30/00/49/554300049.db2.gz MKTCAQDMYYHOAF-KRXBUXKQSA-N 0 1 514.719 6.176 40 5 KKBBMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974104 555184057 /nfs/dbraw/zinc/18/40/57/555184057.db2.gz PWBCNOWNLUBNBZ-SONWIMMPSA-N 0 1 582.407 5.075 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332726 555359628 /nfs/dbraw/zinc/35/96/28/555359628.db2.gz RPAXCEFFCPZUKA-WQDCPGLISA-N 0 1 597.671 6.794 40 5 KKBBMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103549902 555443150 /nfs/dbraw/zinc/44/31/50/555443150.db2.gz ZJYJLYAGGWEYIV-ZALLFBGUSA-N 0 1 569.617 6.149 40 5 KKBBMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103551356 555443652 /nfs/dbraw/zinc/44/36/52/555443652.db2.gz UBLRONAYKDNJFH-JCUDBWTNSA-N 0 1 555.590 5.759 40 5 KKBBMN O=C1c2c(c(F)c(F)c(F)c2F)C(=O)N1c1ccc(S(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000150386846 571469465 /nfs/dbraw/zinc/46/94/65/571469465.db2.gz NMWPULJTAKJAKD-UHFFFAOYSA-N 0 1 661.458 5.345 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409189597 1070620868 /nfs/dbraw/zinc/62/08/68/1070620868.db2.gz RDTDLRACNJWFEF-PIXWUVMMSA-N 0 1 746.683 7.087 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000409194944 1072840534 /nfs/dbraw/zinc/84/05/34/1072840534.db2.gz RELXYTUZEZNECT-KEQCBNTKSA-N 0 1 693.594 5.950 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000409194710 1072841116 /nfs/dbraw/zinc/84/11/16/1072841116.db2.gz QKAIVMFJMFOFPK-YIECNSLDSA-N 0 1 761.694 7.148 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000409194039 1072846538 /nfs/dbraw/zinc/84/65/38/1072846538.db2.gz MRPLPEGXWPUXIM-LXYLXTGBSA-N 0 1 723.620 5.958 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191908 1072858138 /nfs/dbraw/zinc/85/81/38/1072858138.db2.gz QBQRXQCOWZQRCJ-VNOBABJFSA-N 0 1 782.735 8.149 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409191398 1072862884 /nfs/dbraw/zinc/86/28/84/1072862884.db2.gz GMJFNUXDDINXCN-FZEVDNDPSA-N 0 1 780.716 6.272 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000409189479 1072875569 /nfs/dbraw/zinc/87/55/69/1072875569.db2.gz GZQJPVHFCAATJO-BQCQJZCVSA-N 0 1 820.136 7.749 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000409188850 1072879421 /nfs/dbraw/zinc/87/94/21/1072879421.db2.gz BBBGJGIUEKLFSB-ZCWBPALNSA-N 0 1 753.646 5.967 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC ZINC000409188977 1072880475 /nfs/dbraw/zinc/88/04/75/1072880475.db2.gz LVNIBKIXDHFIQD-GAPLDZIPSA-N 0 1 864.587 7.858 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000008739522 553131416 /nfs/dbraw/zinc/13/14/16/553131416.db2.gz VAMMHMBTLSBKCE-CGPQZCEESA-N 0 1 507.652 8.152 40 5 KKBBMN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)ccc1Br ZINC000009010473 553199732 /nfs/dbraw/zinc/19/97/32/553199732.db2.gz VJXCBHGVEAQHPA-UHFFFAOYSA-N 0 1 512.363 7.874 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016779611 553581894 /nfs/dbraw/zinc/58/18/94/553581894.db2.gz HYIGLTYGKAKKRD-UHFFFAOYSA-N 0 1 523.567 5.142 40 5 KKBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101201075 554672765 /nfs/dbraw/zinc/67/27/65/554672765.db2.gz AOALKDZKDYFDQM-VABKMULXSA-N 0 1 512.349 5.515 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877564 555106955 /nfs/dbraw/zinc/10/69/55/555106955.db2.gz SUUFERUYZMLAHJ-AWCRTANDSA-N 0 1 614.010 5.836 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060470 555241602 /nfs/dbraw/zinc/24/16/02/555241602.db2.gz ICZJZIATRJSWEA-YUAZUINTSA-N 0 1 611.698 7.184 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103547732 555441720 /nfs/dbraw/zinc/44/17/20/555441720.db2.gz YEKSFGXTSXPVKO-CDACFMRSSA-N 0 1 555.590 5.841 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000103547745 555441737 /nfs/dbraw/zinc/44/17/37/555441737.db2.gz YEKSFGXTSXPVKO-YQQRZDPSSA-N 0 1 555.590 5.841 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000103547754 555441744 /nfs/dbraw/zinc/44/17/44/555441744.db2.gz YEKSFGXTSXPVKO-CLWMVSBGSA-N 0 1 555.590 5.841 40 5 KKBBMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103627329 555457656 /nfs/dbraw/zinc/45/76/56/555457656.db2.gz ZMIHIEGLVVBBGF-JCUDBWTNSA-N 0 1 571.589 5.460 40 5 KKBBMN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3O)nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000408544267 572215372 /nfs/dbraw/zinc/21/53/72/572215372.db2.gz CWGNZOLIVSYMSX-UHFFFAOYSA-N 0 1 570.425 5.364 40 5 KKBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000408924498 1071081938 /nfs/dbraw/zinc/08/19/38/1071081938.db2.gz JIKPDFMWIGQQOL-LGUFXXKBSA-N 0 1 543.601 5.892 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409193813 1072847059 /nfs/dbraw/zinc/84/70/59/1072847059.db2.gz MTWMMMFKPBPPPB-INJWXVQMSA-N 0 1 753.646 5.967 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409192022 1072858671 /nfs/dbraw/zinc/85/86/71/1072858671.db2.gz SLHQKXXTHYOOHU-XXNQQEORSA-N 0 1 799.674 6.816 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br ZINC000409190914 1072865673 /nfs/dbraw/zinc/86/56/73/1072865673.db2.gz BIFJYPCUKGOEGS-YNXJNZEASA-N 0 1 846.569 7.119 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br ZINC000409190913 1072865712 /nfs/dbraw/zinc/86/57/12/1072865712.db2.gz BIFJYPCUKGOEGS-DXTKDLSISA-N 0 1 846.569 7.119 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190548 1072869361 /nfs/dbraw/zinc/86/93/61/1072869361.db2.gz ZGJZPUNMIGUDPM-PLMBTIQCSA-N 0 1 758.644 7.164 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000409189013 1072878841 /nfs/dbraw/zinc/87/88/41/1072878841.db2.gz HCYZCDTWCJCGBW-OXDPQRGISA-N 0 1 755.665 7.087 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409188310 1072882385 /nfs/dbraw/zinc/88/23/85/1072882385.db2.gz GGYHICHXKZMMKW-RBMXVJLZSA-N 0 1 783.672 5.975 40 5 KKBBMN c1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2 ZINC000100216194 554250718 /nfs/dbraw/zinc/25/07/18/554250718.db2.gz GZEFZLXJPGMRSP-UHFFFAOYSA-N 0 1 510.600 9.289 40 5 KKBBMN Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100310338 554300247 /nfs/dbraw/zinc/30/02/47/554300247.db2.gz OCOOAQNEIFJIOC-UHFFFAOYSA-N 0 1 527.356 5.306 40 5 KKBBMN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310928 554300604 /nfs/dbraw/zinc/30/06/04/554300604.db2.gz LZNAFGOAIUSZBZ-KRXBUXKQSA-N 0 1 573.812 6.051 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000101513165 554793400 /nfs/dbraw/zinc/79/34/00/554793400.db2.gz ODVUFQBIYPEETO-ULNSLHSMSA-N 0 1 579.565 5.182 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191028 554894103 /nfs/dbraw/zinc/89/41/03/554894103.db2.gz SHEJUFCNSNOQPC-MRXMROIASA-N 0 1 611.698 7.040 40 5 KKBBMN O=C1[C@@H]2[C@H](c3c4ccccc4cc4ccccc43)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102738715 555027433 /nfs/dbraw/zinc/02/74/33/555027433.db2.gz XOGFVUWLFDJLNB-ULNSLHSMSA-N 0 1 504.973 6.698 40 5 KKBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739770 555028702 /nfs/dbraw/zinc/02/87/02/555028702.db2.gz JWHXOMINVDSPGA-AWCRTANDSA-N 0 1 539.418 7.351 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896312 555136031 /nfs/dbraw/zinc/13/60/31/555136031.db2.gz LBNYTRPIGAZBEM-AWCRTANDSA-N 0 1 579.565 5.182 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000103555990 555446194 /nfs/dbraw/zinc/44/61/94/555446194.db2.gz IIGHFBBSFNYSHR-IDSQFFPFSA-N 0 1 545.551 5.434 40 5 KKBBMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103570243 555450716 /nfs/dbraw/zinc/45/07/16/555450716.db2.gz ARFPDNHPVKDBPQ-GQPDOWDHSA-N 0 1 541.563 5.451 40 5 KKBBMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3[nH]2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000104619799 571381743 /nfs/dbraw/zinc/38/17/43/571381743.db2.gz UASCZPVKLWVAFB-UHFFFAOYSA-N 0 1 591.367 6.858 40 5 KKBBMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000224769155 571615396 /nfs/dbraw/zinc/61/53/96/571615396.db2.gz VOQRHDOGDAAWRS-AJQTZOPKSA-N 0 1 628.824 6.459 40 5 KKBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000408702355 1071448756 /nfs/dbraw/zinc/44/87/56/1071448756.db2.gz DQFVRZGFCWBGJR-UHFFFAOYSA-N 0 1 549.936 5.177 40 5 KKBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729174 1071594013 /nfs/dbraw/zinc/59/40/13/1071594013.db2.gz ABHZBVMTEVIMQC-UWRMONIRSA-N 0 1 684.554 5.806 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000409194115 1072845050 /nfs/dbraw/zinc/84/50/50/1072845050.db2.gz MYNCPVWIXSEEPY-AWQNYARGSA-N 0 1 737.603 5.678 40 5 KKBBMN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409193065 1072853129 /nfs/dbraw/zinc/85/31/29/1072853129.db2.gz HSMJNXSBGQTXMB-GKTKDVHMSA-N 0 1 737.647 6.347 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000409192303 1072856914 /nfs/dbraw/zinc/85/69/14/1072856914.db2.gz CFNHGHTYGRZZNF-XIHDXPBISA-N 0 1 767.673 6.357 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191215 1072863309 /nfs/dbraw/zinc/86/33/09/1072863309.db2.gz DMOXXFYKNXKPDZ-FCVOFCDTSA-N 0 1 830.570 7.501 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190235 1072871450 /nfs/dbraw/zinc/87/14/50/1072871450.db2.gz QIDGDHJKDBILOI-BXMULHQWSA-N 0 1 781.700 6.747 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc32)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409189548 1072876264 /nfs/dbraw/zinc/87/62/64/1072876264.db2.gz HSLWEWMSBQQVEC-MQCBVOCZSA-N 0 1 801.734 7.892 40 5 KKBBMN O=c1c(=Cc2ccc(Sc3nc(-c4ccc(Cl)cc4Cl)n[nH]3)c([N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000409189376 1072877403 /nfs/dbraw/zinc/87/74/03/1072877403.db2.gz FXDIPCSQOBQGIY-KEBDBYFISA-N 0 1 567.439 5.608 40 5 KKBBMN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188785 1072881092 /nfs/dbraw/zinc/88/10/92/1072881092.db2.gz ALJAFKURJBFQRI-ZWTBYVTRSA-N 0 1 742.066 6.992 40 5 KKBBMN CCc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC ZINC000004208852 552448873 /nfs/dbraw/zinc/44/88/73/552448873.db2.gz XFIIGRBIXXECHR-UHFFFAOYSA-N 0 1 534.792 9.369 40 5 KKBBMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100311040 554300654 /nfs/dbraw/zinc/30/06/54/554300654.db2.gz NBZYTRWMUBBTAH-UHFFFAOYSA-N 0 1 533.132 5.886 40 5 KKBBMN O=c1/c(=C\c2cc(Cl)cc(Cl)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958344 554541351 /nfs/dbraw/zinc/54/13/51/554541351.db2.gz AGIHPYQYFIRIDB-SEXPAEGTSA-N 0 1 550.423 5.239 40 5 KKBBMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccccc3[N+](=O)[O-])c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988476 554549203 /nfs/dbraw/zinc/54/92/03/554549203.db2.gz BWQFDDFXQOUUDJ-UHFFFAOYSA-N 0 1 532.530 5.430 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191111 554894251 /nfs/dbraw/zinc/89/42/51/554894251.db2.gz NOYOEFCLXORAPK-WQDCPGLISA-N 0 1 597.671 6.649 40 5 KKBBMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871719 555102642 /nfs/dbraw/zinc/10/26/42/555102642.db2.gz NZYFSQLOPMUSLX-QKDODKLFSA-N 0 1 553.502 5.004 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000103555996 555446222 /nfs/dbraw/zinc/44/62/22/555446222.db2.gz IIGHFBBSFNYSHR-FFAHVWSXSA-N 0 1 545.551 5.434 40 5 KKBBMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)C(C)=NN(c2ccccc2)C1=O ZINC000221965543 571604508 /nfs/dbraw/zinc/60/45/08/571604508.db2.gz YRGNNBWEALFYLI-AAYZJPSRSA-N 0 1 625.645 5.410 40 5 KKBBMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000224769064 571615339 /nfs/dbraw/zinc/61/53/39/571615339.db2.gz VOQRHDOGDAAWRS-ROJLCIKYSA-N 0 1 628.824 6.459 40 5 KKBBMN COc1cc(OC)c([N+](=O)[O-])cc1C(c1c(=O)[nH][nH]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409374012 1072639845 /nfs/dbraw/zinc/63/98/45/1072639845.db2.gz WSUHBLCQHZXVEC-UHFFFAOYSA-N 0 1 541.564 5.600 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409192538 1072854895 /nfs/dbraw/zinc/85/48/95/1072854895.db2.gz CIIBGRWIFNFXRZ-YVBHXKDBSA-N 0 1 750.690 6.264 40 5 KKBBMN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409192543 1072855207 /nfs/dbraw/zinc/85/52/07/1072855207.db2.gz YPFCFBILFQWIHN-DQARITGZSA-N 0 1 753.715 7.060 40 5 KKBBMN COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409192203 1072855711 /nfs/dbraw/zinc/85/57/11/1072855711.db2.gz AABLGZTWGCHIJH-BHFPBWTASA-N 0 1 767.673 6.355 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409190993 1072866428 /nfs/dbraw/zinc/86/64/28/1072866428.db2.gz XWWRFEBEPUNDGO-ZWTGMXIPSA-N 0 1 773.680 7.111 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409189546 1072876292 /nfs/dbraw/zinc/87/62/92/1072876292.db2.gz HSLWEWMSBQQVEC-FSPONLMBSA-N 0 1 801.734 7.892 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188345 1072883128 /nfs/dbraw/zinc/88/31/28/1072883128.db2.gz GXLYCFUZVBHWLJ-KAEGSSFASA-N 0 1 775.099 7.679 40 5 KKBBMN COc1ccc(NS(=O)(=O)c2ccc(NCc3c4ccccc4nc4cc(Cl)ccc43)cc2)nn1 ZINC000005614317 552505407 /nfs/dbraw/zinc/50/54/07/552505407.db2.gz NXMSKUNWVLFANE-UHFFFAOYSA-N 0 1 505.987 5.253 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000008739521 553131299 /nfs/dbraw/zinc/13/12/99/553131299.db2.gz VAMMHMBTLSBKCE-GNTBGIDYSA-N 0 1 507.652 8.152 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c(C)c2C ZINC000016807680 553583508 /nfs/dbraw/zinc/58/35/08/553583508.db2.gz YJTAEJYLDBZOEU-UHFFFAOYSA-N 0 1 521.595 5.750 40 5 KKBBMN CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc([N+](=O)[O-])c1O ZINC000019843035 553623298 /nfs/dbraw/zinc/62/32/98/553623298.db2.gz XCMYOITUCOXMGQ-HSZRJFAPSA-N 0 1 503.540 5.347 40 5 KKBBMN COc1ccc(-c2nc(=O)c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3[nH]2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000097948269 553792668 /nfs/dbraw/zinc/79/26/68/553792668.db2.gz BSPHNUMQLJWTNG-UHFFFAOYSA-N 0 1 560.542 5.966 40 5 KKBBMN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310391 554300200 /nfs/dbraw/zinc/30/02/00/554300200.db2.gz VHVFLPQGHJMDLI-RUDMXATFSA-N 0 1 539.367 5.398 40 5 KKBBMN CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)cc2Br ZINC000101697577 554831238 /nfs/dbraw/zinc/83/12/38/554831238.db2.gz PJBAGMYHWKFJGW-UHFFFAOYSA-N 0 1 517.741 5.043 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060457 555241634 /nfs/dbraw/zinc/24/16/34/555241634.db2.gz RTWWHVYTDFRGAQ-KMWKJMJFSA-N 0 1 625.725 7.574 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332728 555359652 /nfs/dbraw/zinc/35/96/52/555359652.db2.gz RPAXCEFFCPZUKA-GCLYCDDRSA-N 0 1 597.671 6.794 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332730 555359669 /nfs/dbraw/zinc/35/96/69/555359669.db2.gz RPAXCEFFCPZUKA-HREFQMLDSA-N 0 1 597.671 6.794 40 5 KKBBMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103546618 555440908 /nfs/dbraw/zinc/44/09/08/555440908.db2.gz PSQFWVFXXVDHGV-GQPDOWDHSA-N 0 1 541.563 5.451 40 5 KKBBMN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000103546613 555441052 /nfs/dbraw/zinc/44/10/52/555441052.db2.gz PSQFWVFXXVDHGV-LNHQPZRBSA-N 0 1 541.563 5.451 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000103556001 555446254 /nfs/dbraw/zinc/44/62/54/555446254.db2.gz IIGHFBBSFNYSHR-NAQGONTDSA-N 0 1 545.551 5.434 40 5 KKBBMN O=Cc1cccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)c1 ZINC000150342507 571458654 /nfs/dbraw/zinc/45/86/54/571458654.db2.gz RDBLHYFEBLZKNG-UHFFFAOYSA-N 0 1 642.762 11.351 40 5 KKBBMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000224769198 571615374 /nfs/dbraw/zinc/61/53/74/571615374.db2.gz VOQRHDOGDAAWRS-ACHIHNKUSA-N 0 1 628.824 6.459 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733217 1071572842 /nfs/dbraw/zinc/57/28/42/1071572842.db2.gz GJPXUSCZKQJEFO-YVLHRROSSA-N 0 1 817.783 5.535 40 5 KKBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408732039 1071579503 /nfs/dbraw/zinc/57/95/03/1071579503.db2.gz OLBVMCCYPWLBIZ-CVWPWANMSA-N 0 1 670.527 5.415 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409194699 1072841180 /nfs/dbraw/zinc/84/11/80/1072841180.db2.gz QJDBBBIBZBRZGF-ZCWBPALNSA-N 0 1 753.646 5.967 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409194041 1072846660 /nfs/dbraw/zinc/84/66/60/1072846660.db2.gz MRPLPEGXWPUXIM-XGLZOBASSA-N 0 1 723.620 5.958 40 5 KKBBMN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409193173 1072851802 /nfs/dbraw/zinc/85/18/02/1072851802.db2.gz DLZAJKXFJYNZTD-VIYYDIFJSA-N 0 1 737.647 6.347 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000409189014 1072878938 /nfs/dbraw/zinc/87/89/38/1072878938.db2.gz HCYZCDTWCJCGBW-PSAPEEBNSA-N 0 1 755.665 7.087 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC ZINC000409188976 1072880590 /nfs/dbraw/zinc/88/05/90/1072880590.db2.gz LVNIBKIXDHFIQD-BQCQJZCVSA-N 0 1 864.587 7.858 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409188309 1072882404 /nfs/dbraw/zinc/88/24/04/1072882404.db2.gz GGYHICHXKZMMKW-JYNXQWRTSA-N 0 1 783.672 5.975 40 5 KKBBMN COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409187787 1072885627 /nfs/dbraw/zinc/88/56/27/1072885627.db2.gz CIPVUZFQZJGIEZ-QVPVGFNESA-N 0 1 772.092 7.000 40 5 KKBBMN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)c(Cl)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006445704 552588290 /nfs/dbraw/zinc/58/82/90/552588290.db2.gz ZFEITRZCKTYFMO-UHFFFAOYSA-N 0 1 556.922 6.204 40 5 KKBBMN CN1CCN(c2ccc(-n3c(/C=C/c4ccc(Cl)cc4)nc4cc5ccccc5cc4c3=O)cc2)CC1 ZINC000016189129 553556063 /nfs/dbraw/zinc/55/60/63/553556063.db2.gz PIZLVBJCPPYHQJ-OVCLIPMQSA-N 0 1 507.037 6.115 40 5 KKBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017920759 553600751 /nfs/dbraw/zinc/60/07/51/553600751.db2.gz AOALKDZKDYFDQM-VJBWXMMDSA-N 0 1 512.349 5.515 40 5 KKBBMN CCCCCCC(=O)SC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)SC(=O)CCCCCC ZINC000034110119 553980986 /nfs/dbraw/zinc/98/09/86/553980986.db2.gz LFFIJRJGKBSELO-FQEVSTJZSA-O 0 1 514.711 5.655 40 5 in-vitro KKBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100311537 554300915 /nfs/dbraw/zinc/30/09/15/554300915.db2.gz GRDZIDLQHCGLPF-UHFFFAOYSA-N 0 1 579.388 6.258 40 5 KKBBMN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100311408 554300931 /nfs/dbraw/zinc/30/09/31/554300931.db2.gz JONMJQDANFLOQO-UHFFFAOYSA-N 0 1 557.382 5.397 40 5 KKBBMN CCCCCCC(=O)S[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CSC(=S)CCCCCC ZINC000064858307 554518293 /nfs/dbraw/zinc/51/82/93/554518293.db2.gz OLAMVXFOJKWFBU-FQEVSTJZSA-O 0 1 530.779 6.456 40 5 in-vitro KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2Cl ZINC000101027756 554564272 /nfs/dbraw/zinc/56/42/72/554564272.db2.gz PGKXKCKBNQTJQY-UHFFFAOYSA-N 0 1 543.985 5.487 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2Cl ZINC000101027775 554564401 /nfs/dbraw/zinc/56/44/01/554564401.db2.gz SQDPRAYVBCWKGM-UHFFFAOYSA-N 0 1 527.986 5.786 40 5 KKBBMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191043 554894126 /nfs/dbraw/zinc/89/41/26/554894126.db2.gz SHEJUFCNSNOQPC-VIJPYWPYSA-N 0 1 611.698 7.040 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896310 555135995 /nfs/dbraw/zinc/13/59/95/555135995.db2.gz LBNYTRPIGAZBEM-ULNSLHSMSA-N 0 1 579.565 5.182 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060466 555241616 /nfs/dbraw/zinc/24/16/16/555241616.db2.gz ICZJZIATRJSWEA-PJERLBPMSA-N 0 1 611.698 7.184 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060451 555241661 /nfs/dbraw/zinc/24/16/61/555241661.db2.gz RTWWHVYTDFRGAQ-FFZMAEAUSA-N 0 1 625.725 7.574 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332736 555359702 /nfs/dbraw/zinc/35/97/02/555359702.db2.gz XNSAOEIVFPMTFN-XCKVCADESA-N 0 1 583.644 6.403 40 5 KKBBMN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000103570233 555450727 /nfs/dbraw/zinc/45/07/27/555450727.db2.gz ARFPDNHPVKDBPQ-HKFRAXQBSA-N 0 1 541.563 5.451 40 5 KKBBMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103627339 555457728 /nfs/dbraw/zinc/45/77/28/555457728.db2.gz ZMIHIEGLVVBBGF-HPNWTYDNSA-N 0 1 571.589 5.460 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059190 571372081 /nfs/dbraw/zinc/37/20/81/571372081.db2.gz BSYIHBQFXRTASG-ULNSLHSMSA-N 0 1 579.565 5.182 40 5 KKBBMN CCOC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(CC)c4C)c(C)c3C ZINC000238791292 572188183 /nfs/dbraw/zinc/18/81/83/572188183.db2.gz LKOHZMIJFYUDND-UHFFFAOYSA-N 0 1 536.720 8.033 40 5 KKBBMN CCOC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)c(CC)c4C)c(C)c3C ZINC000238791292 572188186 /nfs/dbraw/zinc/18/81/86/572188186.db2.gz LKOHZMIJFYUDND-UHFFFAOYSA-N 0 1 536.720 8.033 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408732975 1071576300 /nfs/dbraw/zinc/57/63/00/1071576300.db2.gz CBWLALHIDHRDIX-ZYDFGXJWSA-N 0 1 797.365 5.190 40 5 KKBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729173 1071594000 /nfs/dbraw/zinc/59/40/00/1071594000.db2.gz ABHZBVMTEVIMQC-QVPVGFNESA-N 0 1 684.554 5.806 40 5 KKBBMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c3ccccc3cc3ccccc32)cc1 ZINC000409370630 1072652510 /nfs/dbraw/zinc/65/25/10/1072652510.db2.gz CJDDVNXGTDXIAY-UHFFFAOYSA-N 0 1 536.635 7.981 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409192398 1072825568 /nfs/dbraw/zinc/82/55/68/1072825568.db2.gz CHQSHDLXXRKANV-DJTCXORXSA-N 0 1 728.039 6.603 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409195142 1072838201 /nfs/dbraw/zinc/83/82/01/1072838201.db2.gz UBKBXLJPBDJDQJ-DYCDSJFESA-N 0 1 765.657 6.459 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409194695 1072840512 /nfs/dbraw/zinc/84/05/12/1072840512.db2.gz QJDBBBIBZBRZGF-INJWXVQMSA-N 0 1 753.646 5.967 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409193754 1072849011 /nfs/dbraw/zinc/84/90/11/1072849011.db2.gz MCGLUTXXPVJOFU-UPWSPCOFSA-N 0 1 755.109 6.908 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409192113 1072857295 /nfs/dbraw/zinc/85/72/95/1072857295.db2.gz AJKOSQOFRBGFBY-CCORILLZSA-N 0 1 790.110 7.740 40 5 KKBBMN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409191739 1072861144 /nfs/dbraw/zinc/86/11/44/1072861144.db2.gz MBZTWHDKRSTSPA-CCVBWGSMSA-N 0 1 723.620 5.958 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000409191231 1072864124 /nfs/dbraw/zinc/86/41/24/1072864124.db2.gz DWBGAOAJEWXHCT-DJPQNNMESA-N 0 1 785.691 7.096 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000409191133 1072865167 /nfs/dbraw/zinc/86/51/67/1072865167.db2.gz ZVHBAMXMSSYIDG-HNVAQCFTSA-N 0 1 799.718 7.486 40 5 KKBBMN Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000100922638 554522587 /nfs/dbraw/zinc/52/25/87/554522587.db2.gz IHHQXWNDVVPVIP-UIOOFZCWSA-N 0 1 509.566 5.373 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191050 554894055 /nfs/dbraw/zinc/89/40/55/554894055.db2.gz SHEJUFCNSNOQPC-OHVVKICRSA-N 0 1 611.698 7.040 40 5 KKBBMN COc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877559 555107032 /nfs/dbraw/zinc/10/70/32/555107032.db2.gz SUUFERUYZMLAHJ-ULNSLHSMSA-N 0 1 614.010 5.836 40 5 KKBBMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332738 555359685 /nfs/dbraw/zinc/35/96/85/555359685.db2.gz XNSAOEIVFPMTFN-HXBWQCRLSA-N 0 1 583.644 6.403 40 5 KKBBMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103547739 555441709 /nfs/dbraw/zinc/44/17/09/555441709.db2.gz YEKSFGXTSXPVKO-IANDGLOUSA-N 0 1 555.590 5.841 40 5 KKBBMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103549891 555443178 /nfs/dbraw/zinc/44/31/78/555443178.db2.gz ZJYJLYAGGWEYIV-IEMSDXTESA-N 0 1 569.617 6.149 40 5 KKBBMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3[nH]2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103772881 555475588 /nfs/dbraw/zinc/47/55/88/555475588.db2.gz GRHPFQKJPJMYLL-UHFFFAOYSA-N 0 1 612.471 5.367 40 5 KKBBMN O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Sc4ccc(-c5[nH]c(-c6cccc([N+](=O)[O-])c6)nc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)c1 ZINC000150347961 571461014 /nfs/dbraw/zinc/46/10/14/571461014.db2.gz DWJIPFPRRZYVQH-UHFFFAOYSA-N 0 1 712.791 11.102 40 5 KKBBMN O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Sc4ccc(-c5nc(-c6cccc([N+](=O)[O-])c6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)c1 ZINC000150347961 571461015 /nfs/dbraw/zinc/46/10/15/571461015.db2.gz DWJIPFPRRZYVQH-UHFFFAOYSA-N 0 1 712.791 11.102 40 5 KKBBMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000224769111 571615402 /nfs/dbraw/zinc/61/54/02/571615402.db2.gz VOQRHDOGDAAWRS-ZWXJPIIXSA-N 0 1 628.824 6.459 40 5 KKBBMN Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408676560 572318593 /nfs/dbraw/zinc/31/85/93/572318593.db2.gz ARTPDNOXINZYGJ-JOCHJYFZSA-N 0 1 506.363 5.508 40 5 KKBBMN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c([N+](=O)[O-])cc1OC ZINC000409369460 1070893114 /nfs/dbraw/zinc/89/31/14/1070893114.db2.gz OHSIIPYTJSMNRW-UHFFFAOYSA-N 0 1 541.564 5.600 40 5 KKBBMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000409371646 1072648269 /nfs/dbraw/zinc/64/82/69/1072648269.db2.gz IZRXEZNCHKECOV-UHFFFAOYSA-N 0 1 515.957 6.237 40 5 KKBBMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409368667 1072664168 /nfs/dbraw/zinc/66/41/68/1072664168.db2.gz GYBJTQFWZYBWFX-UHFFFAOYSA-N 0 1 587.636 7.162 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409192385 1072825486 /nfs/dbraw/zinc/82/54/86/1072825486.db2.gz BYVPTUBSHCZGTE-SELCLYCASA-N 0 1 763.729 7.853 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000409195038 1072839180 /nfs/dbraw/zinc/83/91/80/1072839180.db2.gz SQSMIAMMOOCWSN-FWWOIACNSA-N 0 1 815.717 7.104 40 5 KKBBMN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409192535 1072854956 /nfs/dbraw/zinc/85/49/56/1072854956.db2.gz CIIBGRWIFNFXRZ-VPHSIRQSSA-N 0 1 750.690 6.264 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000409192021 1072858591 /nfs/dbraw/zinc/85/85/91/1072858591.db2.gz SLHQKXXTHYOOHU-PANBRXNZSA-N 0 1 799.674 6.816 40 5 KKBBMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409191214 1072863546 /nfs/dbraw/zinc/86/35/46/1072863546.db2.gz DMOXXFYKNXKPDZ-BUDNTJSZSA-N 0 1 830.570 7.501 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409190546 1072869571 /nfs/dbraw/zinc/86/95/71/1072869571.db2.gz ZGJZPUNMIGUDPM-KAEGSSFASA-N 0 1 758.644 7.164 40 5 KKBBMN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000409189886 1072872564 /nfs/dbraw/zinc/87/25/64/1072872564.db2.gz UNIHXAVMIXOWPI-ZMTYCLHQSA-N 0 1 770.680 7.034 40 5 KKBBMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000409188169 1072883742 /nfs/dbraw/zinc/88/37/42/1072883742.db2.gz BODJZYAUROKTLE-FAVIKPSQSA-N 0 1 785.691 7.096 40 5 KKBBMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(Sc5nc(-c6ccc(Cl)cc6Cl)n[nH]5)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000409188038 1072884093 /nfs/dbraw/zinc/88/40/93/1072884093.db2.gz FGYQQHXDRJDDGU-SODCYNRPSA-N 0 1 800.706 7.042 40 5 KKBBMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(=O)c(=Cc3ccc(Sc4nc(-c5ccc(Cl)cc5Cl)n[nH]4)c([N+](=O)[O-])c3)sc2=N1 ZINC000409188003 1072884176 /nfs/dbraw/zinc/88/41/76/1072884176.db2.gz FBVCXBWZNGASMI-ITNPZBTBSA-N 0 1 740.654 7.025 40 5 KKBBMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000008927193 553191785 /nfs/dbraw/zinc/19/17/85/553191785.db2.gz VFILCUMPYXSAII-RWLJTPHYSA-N 0 1 550.721 8.218 40 5 KKBBMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000009009577 553199484 /nfs/dbraw/zinc/19/94/84/553199484.db2.gz JWJMOAGUGRHVMR-FVCFNFBRSA-N 0 1 521.573 5.183 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2C ZINC000016779784 553581866 /nfs/dbraw/zinc/58/18/66/553581866.db2.gz RTFYVWXNAUUPFV-UHFFFAOYSA-N 0 1 507.568 5.441 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779783 553581945 /nfs/dbraw/zinc/58/19/45/553581945.db2.gz SIMNMWSEDQTMLS-UHFFFAOYSA-N 0 1 523.567 5.142 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2C ZINC000016807663 553583469 /nfs/dbraw/zinc/58/34/69/553583469.db2.gz JIAKXTUEISZPEC-UHFFFAOYSA-N 0 1 523.567 5.142 40 5 KKBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)c1 ZINC000059885538 554464879 /nfs/dbraw/zinc/46/48/79/554464879.db2.gz SXLAWEKVRJDZSP-NLRVBDNBSA-N 0 1 559.600 5.592 40 5 KKBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c(C)c2C ZINC000101027761 554564310 /nfs/dbraw/zinc/56/43/10/554564310.db2.gz VOZFXXDZNZCHFK-UHFFFAOYSA-N 0 1 537.594 5.450 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191073 554894111 /nfs/dbraw/zinc/89/41/11/554894111.db2.gz WKIVEZKDGCBOBQ-GCLYCDDRSA-N 0 1 597.671 6.649 40 5 KKBBMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191120 554894260 /nfs/dbraw/zinc/89/42/60/554894260.db2.gz NOYOEFCLXORAPK-HREFQMLDSA-N 0 1 597.671 6.649 40 5 KKBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102742061 555030845 /nfs/dbraw/zinc/03/08/45/555030845.db2.gz IVXWRWYERCRTMU-AWCRTANDSA-N 0 1 549.424 6.807 40 5 KKBBMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060475 555241534 /nfs/dbraw/zinc/24/15/34/555241534.db2.gz ICZJZIATRJSWEA-MOJVCKTQSA-N 0 1 611.698 7.184 40 5 KKBBMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103553039 555444793 /nfs/dbraw/zinc/44/47/93/555444793.db2.gz KHCVIOANXKIKGD-JUQCDRLLSA-N 0 1 571.589 5.460 40 5 KKBBMN