smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000001196710 1072889425 /nfs/dbraw/zinc/88/94/25/1072889425.db2.gz GJWYYPCSHQHJQS-UHFFFAOYSA-N 0 1 510.753 5.064 50 5 KKBAMN O=c1c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019772749 193884550 /nfs/dbraw/zinc/88/45/50/193884550.db2.gz CTDYFVLXBZHYTN-UHFFFAOYSA-N 0 1 516.601 5.811 50 5 KKBAMN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000001505397 551683229 /nfs/dbraw/zinc/68/32/29/551683229.db2.gz QIFJXZRGIZRZQX-UHFFFAOYSA-N 0 1 555.204 5.173 50 5 KKBAMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001877116 551723242 /nfs/dbraw/zinc/72/32/42/551723242.db2.gz DQHCMAFVXDDPHW-UHFFFAOYSA-N 0 1 541.177 5.212 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002327882 552095645 /nfs/dbraw/zinc/09/56/45/552095645.db2.gz WCAMSUCLLGQXNT-BYBRNZAOSA-N 0 1 531.524 5.044 50 5 KKBAMN CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c2C1 ZINC000006142496 552543945 /nfs/dbraw/zinc/54/39/45/552543945.db2.gz LUFLXRSCTRUMDK-OAHLLOKOSA-N 0 1 513.015 7.099 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(-c3nc(-c4ccccc4)[nH]c3-c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000008399914 553002585 /nfs/dbraw/zinc/00/25/85/553002585.db2.gz WDIMKQNXWZTSQW-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000008399914 553002587 /nfs/dbraw/zinc/00/25/87/553002587.db2.gz WDIMKQNXWZTSQW-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN Cc1oc2c(cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OCc1ccccc1 ZINC000008871962 553171886 /nfs/dbraw/zinc/17/18/86/553171886.db2.gz BURPTRQKQYLEFS-UHFFFAOYSA-N 0 1 516.531 5.960 50 5 KKBAMN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009009574 553199290 /nfs/dbraw/zinc/19/92/90/553199290.db2.gz JWJMOAGUGRHVMR-ZGQJUUMOSA-N 0 1 521.573 5.183 50 5 KKBAMN COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc21 ZINC000015767616 553536058 /nfs/dbraw/zinc/53/60/58/553536058.db2.gz AFCDGOXNJKPCKC-UHFFFAOYSA-N 0 1 518.931 5.060 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133712 553592242 /nfs/dbraw/zinc/59/22/42/553592242.db2.gz NFSSKPZHRFANKT-QHCPKHFHSA-N 0 1 501.568 5.484 50 5 KKBAMN COc1ccc(C[C@@H](C)N(CC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)Cc2ccccc2)cc1 ZINC000071257463 553634721 /nfs/dbraw/zinc/63/47/21/553634721.db2.gz GYWPAIAUFMGISM-XMMPIXPASA-N 0 1 524.617 6.499 50 5 KKBAMN CCCCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523021 553830001 /nfs/dbraw/zinc/83/00/01/553830001.db2.gz LEWVALIQIWRJGE-RPWUZVMVSA-N 0 1 519.941 5.180 50 5 KKBAMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccc(Br)c1 ZINC000033358493 553956201 /nfs/dbraw/zinc/95/62/01/553956201.db2.gz WGCBPMYDURRHFO-RTWAWAEBSA-N 0 1 540.757 5.072 50 5 KKBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000097995667 554036720 /nfs/dbraw/zinc/03/67/20/554036720.db2.gz BHRDDHMZGRZOAR-UHFFFAOYSA-N 0 1 554.603 5.606 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050103 554172021 /nfs/dbraw/zinc/17/20/21/554172021.db2.gz HFLDKPDZOWACLC-FCHUYYIVSA-N 0 1 570.783 5.080 50 5 KKBAMN CC(C)c1ccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000049767745 554325639 /nfs/dbraw/zinc/32/56/39/554325639.db2.gz LHLWSPMRGXFJLC-UHFFFAOYSA-N 0 1 536.076 6.248 50 5 KKBAMN COc1ccc(Oc2ccc([C@H]3NC[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356851 554344875 /nfs/dbraw/zinc/34/48/75/554344875.db2.gz JZRNXBOFRKPUDV-MUAVYFROSA-N 0 1 525.992 7.355 50 5 KKBAMN Nc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000100425759 554386998 /nfs/dbraw/zinc/38/69/98/554386998.db2.gz NSCOPASYOISSAC-UHFFFAOYSA-N 0 1 629.767 11.120 50 5 KKBAMN c1cc2[nH]c1c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc(n1)c2-c1ccccc1 ZINC000100426525 554388366 /nfs/dbraw/zinc/38/83/66/554388366.db2.gz YRMXQUKCHIBQEM-UHFFFAOYSA-N 0 1 526.643 9.804 50 5 KKBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515032 554402043 /nfs/dbraw/zinc/40/20/43/554402043.db2.gz PEPWIGNJMMPUFF-FGZHOGPDSA-N 0 1 570.783 5.080 50 5 KKBAMN O=C(c1ccco1)C1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000100883862 554508120 /nfs/dbraw/zinc/50/81/20/554508120.db2.gz WCAMSUCLLGQXNT-KUYWTNKVSA-N 0 1 531.524 5.044 50 5 KKBAMN 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 ZINC000101095159 554584218 /nfs/dbraw/zinc/58/42/18/554584218.db2.gz WMZUMKLGYFTYLW-JVPIYLDOSA-N 0 1 535.600 5.492 50 5 KKBAMN 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 ZINC000102191057 554894087 /nfs/dbraw/zinc/89/40/87/554894087.db2.gz WKIVEZKDGCBOBQ-JVNOLKNPSA-N 0 1 597.671 6.649 50 5 KKBAMN O=[N+]([O-])c1ccc(N=[P@@](c2ccccc2)([C@@H]2CCCC=C2N2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919369 555145004 /nfs/dbraw/zinc/14/50/04/555145004.db2.gz FYXDJQFXSRYRLG-XCHPQAQBSA-N 0 1 571.662 6.259 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000102955516 555173674 /nfs/dbraw/zinc/17/36/74/555173674.db2.gz GARCDSZCIFCRHE-UHFFFAOYSA-N 0 1 579.679 5.247 50 5 KKBAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974103 555183793 /nfs/dbraw/zinc/18/37/93/555183793.db2.gz PWBCNOWNLUBNBZ-JBRSBNLGSA-N 0 1 582.407 5.075 50 5 KKBAMN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1 ZINC000103024161 555214612 /nfs/dbraw/zinc/21/46/12/555214612.db2.gz KNSVFSOLUMGNBV-UHFFFAOYSA-N 0 1 556.667 5.624 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059199 571372085 /nfs/dbraw/zinc/37/20/85/571372085.db2.gz BSYIHBQFXRTASG-NLDZOOGBSA-N 0 1 579.565 5.182 50 5 KKBAMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150406596 571479836 /nfs/dbraw/zinc/47/98/36/571479836.db2.gz FVOIVUSQAHKSCE-XOBACGFXSA-N 0 1 639.325 5.458 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150452949 571503372 /nfs/dbraw/zinc/50/33/72/571503372.db2.gz XDTGGVJROSCGHN-UHFFFAOYSA-N 0 1 728.721 10.155 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5cccc(O)c5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150452949 571503373 /nfs/dbraw/zinc/50/33/73/571503373.db2.gz XDTGGVJROSCGHN-UHFFFAOYSA-N 0 1 728.721 10.155 50 5 KKBAMN Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=C(O)C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000198725790 571568901 /nfs/dbraw/zinc/56/89/01/571568901.db2.gz WYFNDBKNHJVVES-UHFFFAOYSA-N 0 1 565.611 5.968 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227072638 572148747 /nfs/dbraw/zinc/14/87/47/572148747.db2.gz ODVUFQBIYPEETO-ZGIBFIJWSA-N 0 1 579.565 5.182 50 5 KKBAMN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229600336 572155179 /nfs/dbraw/zinc/15/51/79/572155179.db2.gz JWJMOAGUGRHVMR-XZSHTLEFSA-N 0 1 521.573 5.183 50 5 KKBAMN 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 ZINC000229875359 572164631 /nfs/dbraw/zinc/16/46/31/572164631.db2.gz NOYOEFCLXORAPK-BEJGJRQXSA-N 0 1 597.671 6.649 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229931840 572170797 /nfs/dbraw/zinc/17/07/97/572170797.db2.gz ICZJZIATRJSWEA-OHVVKICRSA-N 0 1 611.698 7.184 50 5 KKBAMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000247333687 572241506 /nfs/dbraw/zinc/24/15/06/572241506.db2.gz PSQFWVFXXVDHGV-NBJHOTSESA-N 0 1 541.563 5.451 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000248332138 572258160 /nfs/dbraw/zinc/25/81/60/572258160.db2.gz IIGHFBBSFNYSHR-BQUCCUTGSA-N 0 1 545.551 5.434 50 5 KKBAMN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000252587338 572266102 /nfs/dbraw/zinc/26/61/02/572266102.db2.gz XOKSQIGOCSEXEF-SIELNBPESA-N 0 1 638.761 7.175 50 5 KKBAMN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Br)cc2)nc1Nc1ccc(Br)cc1 ZINC000016667085 1072897415 /nfs/dbraw/zinc/89/74/15/1072897415.db2.gz KEUVQLQFGYIRNK-UHFFFAOYSA-N 0 1 509.114 5.910 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002447767 552122065 /nfs/dbraw/zinc/12/20/65/552122065.db2.gz BPUCYKFKHMPCOM-BYBRNZAOSA-N 0 1 531.524 5.044 50 5 KKBAMN C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003340934 552362943 /nfs/dbraw/zinc/36/29/43/552362943.db2.gz RAGUHFJLSRBBFO-LLVKDONJSA-N 0 1 590.800 5.679 50 5 KKBAMN O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003989476 552424846 /nfs/dbraw/zinc/42/48/46/552424846.db2.gz BFXLAXBXCXOWNH-UHFFFAOYSA-N 0 1 500.747 5.608 50 5 KKBAMN c1cc2nc1c(-c1cccnc1)c1ccc(n1)c(-c1cccnc1)c1ccc([nH]1)c(-c1cccnc1)c1ccc([nH]1)c2-c1cccnc1 ZINC000006445286 552587658 /nfs/dbraw/zinc/58/76/58/552587658.db2.gz GZKPUYJFADMBGO-UHFFFAOYSA-N 0 1 618.704 9.118 50 5 biogenic KKBAMN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000012564959 553396411 /nfs/dbraw/zinc/39/64/11/553396411.db2.gz HBWHGPTVROTDKK-UHFFFAOYSA-N 0 1 500.747 5.608 50 5 KKBAMN O=c1cc(CN(Cc2cc(=O)oc3ccc4ccccc4c23)C[C@H]2CCCO2)c2c(ccc3ccccc32)o1 ZINC000013149150 553456357 /nfs/dbraw/zinc/45/63/57/553456357.db2.gz DHSCIDOTSSEMDC-RUZDIDTESA-N 0 1 517.581 6.387 50 5 KKBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCc4ccccc4[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000014944672 553521878 /nfs/dbraw/zinc/52/18/78/553521878.db2.gz OCTWHJYZKKWRBY-ATIYNZHBSA-N 0 1 502.914 5.018 50 5 KKBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCc4ccccc4[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000014944670 553521941 /nfs/dbraw/zinc/52/19/41/553521941.db2.gz OCTWHJYZKKWRBY-GJZUVCINSA-N 0 1 502.914 5.018 50 5 KKBAMN Cc1ccc(Sc2ccc([C@@H]3NC[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000072189926 553645906 /nfs/dbraw/zinc/64/59/06/553645906.db2.gz JPBHRXMBDJBGIA-BTYSJIOQSA-N 0 1 526.061 8.014 50 5 KKBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049930 554170413 /nfs/dbraw/zinc/17/04/13/554170413.db2.gz YYMWWJMYHPCEGX-VXKWHMMOSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050102 554172049 /nfs/dbraw/zinc/17/20/49/554172049.db2.gz HFLDKPDZOWACLC-FGZHOGPDSA-N 0 1 570.783 5.080 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)cc3)[nH]c2-c2ccccc2)cc1 ZINC000100041991 554192678 /nfs/dbraw/zinc/19/26/78/554192678.db2.gz IHZAULOMKSKXSA-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)c(-c5ccccc5)[nH]4)cc3)[nH]c2-c2ccccc2)cc1 ZINC000100041991 554192681 /nfs/dbraw/zinc/19/26/81/554192681.db2.gz IHZAULOMKSKXSA-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN Oc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000049776381 554325906 /nfs/dbraw/zinc/32/59/06/554325906.db2.gz QMONKZRPMBDZDY-UHFFFAOYSA-N 0 1 630.751 11.244 50 5 KKBAMN COc1ccc(Oc2ccc([C@@H]3NC[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356848 554345016 /nfs/dbraw/zinc/34/50/16/554345016.db2.gz JZRNXBOFRKPUDV-IADCTJSHSA-N 0 1 525.992 7.355 50 5 KKBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000100585920 554426630 /nfs/dbraw/zinc/42/66/30/554426630.db2.gz OFSBZXROHXGSFB-NHCUHLMSSA-N 0 1 540.757 5.072 50 5 KKBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000100585924 554426765 /nfs/dbraw/zinc/42/67/65/554426765.db2.gz OFSBZXROHXGSFB-LEWJYISDSA-N 0 1 540.757 5.072 50 5 KKBAMN O=C1C(=Nc2ccc(Br)cc2)C[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1 ZINC000100870652 554498181 /nfs/dbraw/zinc/49/81/81/554498181.db2.gz NGGJOSVCHYKFEB-OAQYLSRUSA-N 0 1 529.188 6.204 50 5 KKBAMN O=C1C(=Nc2ccc(Br)cc2)C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1 ZINC000100870651 554498226 /nfs/dbraw/zinc/49/82/26/554498226.db2.gz NGGJOSVCHYKFEB-NRFANRHFSA-N 0 1 529.188 6.204 50 5 KKBAMN O=C(c1ccco1)C1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000100883855 554508132 /nfs/dbraw/zinc/50/81/32/554508132.db2.gz WCAMSUCLLGQXNT-VFJZKXQJSA-N 0 1 531.524 5.044 50 5 KKBAMN O=[N+]([O-])c1ccc(N=[P@@](c2ccccc2)([C@H]2CCCC=C2N2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919377 555144971 /nfs/dbraw/zinc/14/49/71/555144971.db2.gz FYXDJQFXSRYRLG-ANPIQPAYSA-N 0 1 571.662 6.259 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930628 555157343 /nfs/dbraw/zinc/15/73/43/555157343.db2.gz WGUZESRLKNRDEF-WNSROMTISA-N 0 1 565.714 9.023 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103627324 555457771 /nfs/dbraw/zinc/45/77/71/555457771.db2.gz ZMIHIEGLVVBBGF-CDACFMRSSA-N 0 1 571.589 5.460 50 5 KKBAMN COc1ccc([C@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000104161462 571375680 /nfs/dbraw/zinc/37/56/80/571375680.db2.gz DLDJLDQBMJBPGU-WRONEBCDSA-N 0 1 513.550 6.182 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccc(Oc3ccc(-c4nc(-c5cccc([N+](=O)[O-])c5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150415368 571485525 /nfs/dbraw/zinc/48/55/25/571485525.db2.gz SAYCEUGJDSCYSF-UHFFFAOYSA-N 0 1 786.717 10.560 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5cccc([N+](=O)[O-])c5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150415368 571485527 /nfs/dbraw/zinc/48/55/27/571485527.db2.gz SAYCEUGJDSCYSF-UHFFFAOYSA-N 0 1 786.717 10.560 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229866317 572162399 /nfs/dbraw/zinc/16/23/99/572162399.db2.gz KHCVIOANXKIKGD-YQQRZDPSSA-N 0 1 571.589 5.460 50 5 KKBAMN 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 ZINC000229924510 572170373 /nfs/dbraw/zinc/17/03/73/572170373.db2.gz SHEJUFCNSNOQPC-VIBCZQBBSA-N 0 1 611.698 7.040 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001315552 551640419 /nfs/dbraw/zinc/64/04/19/551640419.db2.gz BPUCYKFKHMPCOM-ANOKCIKSSA-N 0 1 531.524 5.044 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000002322508 552094445 /nfs/dbraw/zinc/09/44/45/552094445.db2.gz ARFPDNHPVKDBPQ-CILKRHGOSA-N 0 1 541.563 5.451 50 5 KKBAMN CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000004647383 552470809 /nfs/dbraw/zinc/47/08/09/552470809.db2.gz XXQYKDPKUZAXCC-WOJBJXKFSA-N 0 1 536.654 5.693 50 5 KKBAMN O=C1S/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000008383982 552988339 /nfs/dbraw/zinc/98/83/39/552988339.db2.gz UGTWBLGDJFHYRX-MKMNVTDBSA-N 0 1 514.151 5.062 50 5 KKBAMN CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)[C@@H]1c1ccccc1 ZINC000008680026 553112058 /nfs/dbraw/zinc/11/20/58/553112058.db2.gz OWZAHLFMWUAULW-OFVILXPXSA-N 0 1 535.354 5.201 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000008686878 553116047 /nfs/dbraw/zinc/11/60/47/553116047.db2.gz JPTIVFVHGKPGPT-SFHVURJKSA-N 0 1 533.562 5.041 50 5 KKBAMN CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc21 ZINC000008974204 553195755 /nfs/dbraw/zinc/19/57/55/553195755.db2.gz KNRCFIBPOKNYFQ-UHFFFAOYSA-N 0 1 510.568 6.259 50 5 KKBAMN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009009576 553199476 /nfs/dbraw/zinc/19/94/76/553199476.db2.gz JWJMOAGUGRHVMR-SQRAXXTESA-N 0 1 521.573 5.183 50 5 KKBAMN COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC ZINC000009410233 553257412 /nfs/dbraw/zinc/25/74/12/553257412.db2.gz BPQAJRWPGYUODZ-UHFFFAOYSA-N 0 1 515.444 5.973 50 5 KKBAMN CCOC(=O)c1c(Nc2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000012311343 553357217 /nfs/dbraw/zinc/35/72/17/553357217.db2.gz RNCXNVVEBUTSOG-UHFFFAOYSA-N 0 1 501.586 5.256 50 5 KKBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049931 554170382 /nfs/dbraw/zinc/17/03/82/554170382.db2.gz YYMWWJMYHPCEGX-FGZHOGPDSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049993 554170810 /nfs/dbraw/zinc/17/08/10/554170810.db2.gz KNZABRBTVXEQDG-FGZHOGPDSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050077 554171652 /nfs/dbraw/zinc/17/16/52/554171652.db2.gz FRHOXTYGBAFIBA-FGZHOGPDSA-N 0 1 570.783 5.080 50 5 KKBAMN Brc1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000100041487 554192702 /nfs/dbraw/zinc/19/27/02/554192702.db2.gz SSDAPHKBPYAYKP-UHFFFAOYSA-N 0 1 617.550 10.634 50 5 KKBAMN O=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000100236319 554258375 /nfs/dbraw/zinc/25/83/75/554258375.db2.gz UGTWBLGDJFHYRX-NSIKDUERSA-N 0 1 514.151 5.062 50 5 KKBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577687 554423564 /nfs/dbraw/zinc/42/35/64/554423564.db2.gz IBBVYFAYGFJVTB-FCHUYYIVSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584774 554426500 /nfs/dbraw/zinc/42/65/00/554426500.db2.gz ABFRQPCDVATCFO-FCHUYYIVSA-N 0 1 615.234 5.190 50 5 KKBAMN O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000100919075 554520813 /nfs/dbraw/zinc/52/08/13/554520813.db2.gz SAYBLJUEXNGMPU-UHFFFAOYSA-N 0 1 519.819 6.398 50 5 KKBAMN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420745 554767090 /nfs/dbraw/zinc/76/70/90/554767090.db2.gz KPSKIVXMDNISPX-YKGWIAGDSA-N 0 1 509.606 7.462 50 5 KKBAMN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420734 554767110 /nfs/dbraw/zinc/76/71/10/554767110.db2.gz KPSKIVXMDNISPX-RCRUUEGKSA-N 0 1 509.606 7.462 50 5 KKBAMN CC(C)C(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648377 554815985 /nfs/dbraw/zinc/81/59/85/554815985.db2.gz DDISXWZZZYTVPI-SLGOVJDISA-N 0 1 537.660 8.098 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000102646515 554992695 /nfs/dbraw/zinc/99/26/95/554992695.db2.gz SBJYTCGSPSXMOJ-WHLCRQNOSA-N 0 1 501.970 7.208 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102875248 555105346 /nfs/dbraw/zinc/10/53/46/555105346.db2.gz DSCIVNJGQHNIGS-PVAZPRTOSA-N 0 1 569.658 7.742 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103515107 555423103 /nfs/dbraw/zinc/42/31/03/555423103.db2.gz WCAMSUCLLGQXNT-MFUXGYHDSA-N 0 1 531.524 5.044 50 5 KKBAMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103546622 555440898 /nfs/dbraw/zinc/44/08/98/555440898.db2.gz PSQFWVFXXVDHGV-YGGCMVMVSA-N 0 1 541.563 5.451 50 5 KKBAMN COc1ccc([C@@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000104161476 571375715 /nfs/dbraw/zinc/37/57/15/571375715.db2.gz DLDJLDQBMJBPGU-ACSYHNTCSA-N 0 1 513.550 6.182 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020937 571410931 /nfs/dbraw/zinc/41/09/31/571410931.db2.gz BBUWHNWAKLCWMN-ZONZVBGPSA-N 0 1 569.957 5.519 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150351396 571462222 /nfs/dbraw/zinc/46/22/22/571462222.db2.gz BWDHDJSMTFGKGN-UHFFFAOYSA-N 0 1 786.717 10.560 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6ccc([N+](=O)[O-])cc6)nc5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150351396 571462224 /nfs/dbraw/zinc/46/22/24/571462224.db2.gz BWDHDJSMTFGKGN-UHFFFAOYSA-N 0 1 786.717 10.560 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453488 571503649 /nfs/dbraw/zinc/50/36/49/571503649.db2.gz DUTOCUBHOHBWPB-LEWJYISDSA-N 0 1 629.623 6.343 50 5 KKBAMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229787124 572160305 /nfs/dbraw/zinc/16/03/05/572160305.db2.gz ZMIHIEGLVVBBGF-WFPUBZAHSA-N 0 1 571.589 5.460 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229918504 572169521 /nfs/dbraw/zinc/16/95/21/572169521.db2.gz ZJYJLYAGGWEYIV-XYIJYTLJSA-N 0 1 569.617 6.149 50 5 KKBAMN 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 ZINC000245311332 572229387 /nfs/dbraw/zinc/22/93/87/572229387.db2.gz NOYOEFCLXORAPK-DQGIEBHESA-N 0 1 597.671 6.649 50 5 KKBAMN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000248253455 572257219 /nfs/dbraw/zinc/25/72/19/572257219.db2.gz JWJMOAGUGRHVMR-PCEYSVKOSA-N 0 1 521.573 5.183 50 5 KKBAMN Cc1ccc2c(c1)C(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 ZINC000248263261 572257503 /nfs/dbraw/zinc/25/75/03/572257503.db2.gz NFHSKALYPBNTGN-YENKVUBUSA-N 0 1 549.627 5.882 50 5 KKBAMN COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)c(C)c4CCC(=O)OC)c(C)c3CCC(=O)OC ZINC000004208925 1069725697 /nfs/dbraw/zinc/72/56/97/1069725697.db2.gz OVYASYKFNWTMII-UHFFFAOYSA-N 0 1 710.828 6.526 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133709 553592223 /nfs/dbraw/zinc/59/22/23/553592223.db2.gz NFSSKPZHRFANKT-HSZRJFAPSA-N 0 1 501.568 5.484 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2ccc(-c3[nH]c(-c4c5ccccc5c(Cl)c5ccccc54)nc3-c3ccccc3)cc2)cc1 ZINC000033355617 553935725 /nfs/dbraw/zinc/93/57/25/553935725.db2.gz WGNOLVFAOUAEST-UHFFFAOYSA-N 0 1 552.033 9.946 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358463 553956153 /nfs/dbraw/zinc/95/61/53/553956153.db2.gz MGRKCPLHHTWILX-QZTJIDSGSA-N 0 1 591.643 6.676 50 5 KKBAMN Cn1cnnc1Sc1ccc([C@@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000097982285 554000890 /nfs/dbraw/zinc/00/08/90/554000890.db2.gz AVDHCTSNRUJZTD-KOSHJBKYSA-N 0 1 551.459 6.487 50 5 KKBAMN O=Cc1cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000097997023 554039221 /nfs/dbraw/zinc/03/92/21/554039221.db2.gz GZTGXKPVVMVWAY-UHFFFAOYSA-N 0 1 642.762 11.351 50 5 KKBAMN O=Cc1cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc(n1)c2-c1ccccc1 ZINC000097997023 554039224 /nfs/dbraw/zinc/03/92/24/554039224.db2.gz GZTGXKPVVMVWAY-UHFFFAOYSA-N 0 1 642.762 11.351 50 5 KKBAMN CCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049932 554170479 /nfs/dbraw/zinc/17/04/79/554170479.db2.gz YYMWWJMYHPCEGX-FCHUYYIVSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049991 554170756 /nfs/dbraw/zinc/17/07/56/554170756.db2.gz KNZABRBTVXEQDG-YADHBBJMSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050031 554171329 /nfs/dbraw/zinc/17/13/29/554171329.db2.gz CIKCSRCSDVAMRD-YADHBBJMSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc(Oc2ccc([C@@H]3NC[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356843 554344938 /nfs/dbraw/zinc/34/49/38/554344938.db2.gz JZRNXBOFRKPUDV-BTYSJIOQSA-N 0 1 525.992 7.355 50 5 KKBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515031 554402004 /nfs/dbraw/zinc/40/20/04/554402004.db2.gz PEPWIGNJMMPUFF-VXKWHMMOSA-N 0 1 570.783 5.080 50 5 KKBAMN Cc1cc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)ccc1Br ZINC000059523149 554404361 /nfs/dbraw/zinc/40/43/61/554404361.db2.gz WRCXULXDBPGGAV-LEWJYISDSA-N 0 1 585.208 5.181 50 5 KKBAMN Cc1cc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)ccc1Br ZINC000059523147 554404425 /nfs/dbraw/zinc/40/44/25/554404425.db2.gz WRCXULXDBPGGAV-NHCUHLMSSA-N 0 1 585.208 5.181 50 5 KKBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584764 554426391 /nfs/dbraw/zinc/42/63/91/554426391.db2.gz ABFRQPCDVATCFO-YADHBBJMSA-N 0 1 615.234 5.190 50 5 KKBAMN O=C1C(=Nc2cccc(C(F)(F)F)c2)C[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000100879018 554506153 /nfs/dbraw/zinc/50/61/53/554506153.db2.gz ICHYRDRHEMHZHD-OAQYLSRUSA-N 0 1 507.390 6.716 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286640 554705997 /nfs/dbraw/zinc/70/59/97/554705997.db2.gz BVWFUCAVIKGOCL-HHHXNRCGSA-N 0 1 594.653 6.653 50 5 KKBAMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101673632 554827120 /nfs/dbraw/zinc/82/71/20/554827120.db2.gz KHCVIOANXKIKGD-WFPUBZAHSA-N 0 1 571.589 5.460 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000102646510 554992733 /nfs/dbraw/zinc/99/27/33/554992733.db2.gz SBJYTCGSPSXMOJ-GDJIYFAZSA-N 0 1 501.970 7.208 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102742063 555030840 /nfs/dbraw/zinc/03/08/40/555030840.db2.gz IVXWRWYERCRTMU-YTCPBCGMSA-N 0 1 549.424 6.807 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102794824 555071283 /nfs/dbraw/zinc/07/12/83/555071283.db2.gz LTBUDRMEDWGJDI-WRGVRERRSA-N 0 1 527.577 6.572 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1N1CCCCC1 ZINC000103012096 555207048 /nfs/dbraw/zinc/20/70/48/555207048.db2.gz RXWHESTZLAHQFE-UHFFFAOYSA-N 0 1 545.017 5.300 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103551381 555443695 /nfs/dbraw/zinc/44/36/95/555443695.db2.gz BPUCYKFKHMPCOM-MFUXGYHDSA-N 0 1 531.524 5.044 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453484 571503560 /nfs/dbraw/zinc/50/35/60/571503560.db2.gz DUTOCUBHOHBWPB-NHCUHLMSSA-N 0 1 629.623 6.343 50 5 KKBAMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229867784 572163057 /nfs/dbraw/zinc/16/30/57/572163057.db2.gz UBLRONAYKDNJFH-YQQRZDPSSA-N 0 1 555.590 5.759 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229867262 572163308 /nfs/dbraw/zinc/16/33/08/572163308.db2.gz RPAXCEFFCPZUKA-CSSWAUQYSA-N 0 1 597.671 6.794 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000247290625 572241034 /nfs/dbraw/zinc/24/10/34/572241034.db2.gz ARFPDNHPVKDBPQ-NBJHOTSESA-N 0 1 541.563 5.451 50 5 KKBAMN 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 ZINC000253487468 572290576 /nfs/dbraw/zinc/29/05/76/572290576.db2.gz KSFYBRZTBGDRCL-CILKRHGOSA-N 0 1 575.646 6.211 50 5 KKBAMN COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2)cc1Cl ZINC000003305744 552349046 /nfs/dbraw/zinc/34/90/46/552349046.db2.gz SFOPENNXGWLDRK-UHFFFAOYSA-N 0 1 583.431 5.582 50 5 KKBAMN CCc1ccc(NC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000004647381 552470833 /nfs/dbraw/zinc/47/08/33/552470833.db2.gz XXQYKDPKUZAXCC-PMACEKPBSA-N 0 1 536.654 5.693 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(-c4[nH]c(-c5ccc([N+](=O)[O-])cc5)nc4-c4ccccc4)c3)c(-c3ccccc3)[nH]2)cc1 ZINC000008424745 553014107 /nfs/dbraw/zinc/01/41/07/553014107.db2.gz OJYVHIDISULMHY-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4-c4ccccc4)c3)c(-c3ccccc3)[nH]2)cc1 ZINC000008424745 553014109 /nfs/dbraw/zinc/01/41/09/553014109.db2.gz OJYVHIDISULMHY-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN CC(=O)Nc1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3)[nH]2)cc1 ZINC000008465386 553075722 /nfs/dbraw/zinc/07/57/22/553075722.db2.gz AUYFYZFIPDOBBD-UHFFFAOYSA-N 0 1 500.514 6.489 50 5 KKBAMN COc1cccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c1 ZINC000020677725 553687782 /nfs/dbraw/zinc/68/77/82/553687782.db2.gz PNOYYRNKRKADHM-UHFFFAOYSA-N 0 1 524.021 5.133 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000097954205 553822224 /nfs/dbraw/zinc/82/22/24/553822224.db2.gz IVXWRWYERCRTMU-MPFGFTFXSA-N 0 1 549.424 6.807 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049944 554170350 /nfs/dbraw/zinc/17/03/50/554170350.db2.gz FNEVNWKBNYYHRI-FCHUYYIVSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049941 554170356 /nfs/dbraw/zinc/17/03/56/554170356.db2.gz FNEVNWKBNYYHRI-YADHBBJMSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049933 554170399 /nfs/dbraw/zinc/17/03/99/554170399.db2.gz OLCXXRUAXCGCML-RTWAWAEBSA-N 0 1 591.201 5.425 50 5 KKBAMN CCCCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050055 554171617 /nfs/dbraw/zinc/17/16/17/554171617.db2.gz HUVNXLBAVAQCIH-RPWUZVMVSA-N 0 1 564.392 5.289 50 5 KKBAMN CCOc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577678 554423552 /nfs/dbraw/zinc/42/35/52/554423552.db2.gz IBBVYFAYGFJVTB-VXKWHMMOSA-N 0 1 526.332 5.053 50 5 KKBAMN O=C(Oc1ccc(-c2nc(-c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)c(-c3ccccc3)[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102040121 554869622 /nfs/dbraw/zinc/86/96/22/554869622.db2.gz UEDQFFQYNUWTIY-UHFFFAOYSA-N 0 1 599.624 7.351 50 5 KKBAMN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)cc3)sc2c1 ZINC000102230986 554900208 /nfs/dbraw/zinc/90/02/08/554900208.db2.gz YCYKQNDLXWTMMT-UHFFFAOYSA-N 0 1 544.614 6.233 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000102646509 554992735 /nfs/dbraw/zinc/99/27/35/554992735.db2.gz SBJYTCGSPSXMOJ-VKGTZQKMSA-N 0 1 501.970 7.208 50 5 KKBAMN Cc1cccc(-n2[nH]c(Cc3ccccc3C)c(C=C3NC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2=O)c1C ZINC000102723894 555021102 /nfs/dbraw/zinc/02/11/02/555021102.db2.gz AWWDSQZNSDIJKN-QQXSKIMKSA-N 0 1 537.576 5.095 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877567 555107002 /nfs/dbraw/zinc/10/70/02/555107002.db2.gz SUUFERUYZMLAHJ-NLDZOOGBSA-N 0 1 614.010 5.836 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102973819 555183553 /nfs/dbraw/zinc/18/35/53/555183553.db2.gz ODVUFQBIYPEETO-MPFGFTFXSA-N 0 1 579.565 5.182 50 5 KKBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(Br)cc1 ZINC000103005620 555203702 /nfs/dbraw/zinc/20/37/02/555203702.db2.gz VFKDGOIIGZDKLJ-UHFFFAOYSA-N 0 1 533.347 6.328 50 5 KKBAMN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000103083442 555262414 /nfs/dbraw/zinc/26/24/14/555262414.db2.gz KIGZFOACEYQRLO-BMRADRMJSA-N 0 1 527.558 5.195 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103552451 555444514 /nfs/dbraw/zinc/44/45/14/555444514.db2.gz FCQOIALZWRCTEL-ZPNDBRHUSA-N 0 1 585.616 5.850 50 5 KKBAMN 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 ZINC000103552788 555444911 /nfs/dbraw/zinc/44/49/11/555444911.db2.gz WMZUMKLGYFTYLW-ACIRYHQQSA-N 0 1 535.600 5.492 50 5 KKBAMN COc1ccc([C@@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000104161471 571375735 /nfs/dbraw/zinc/37/57/35/571375735.db2.gz DLDJLDQBMJBPGU-AFJIDDCJSA-N 0 1 513.550 6.182 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000229895574 572166805 /nfs/dbraw/zinc/16/68/05/572166805.db2.gz IIGHFBBSFNYSHR-OAJQQGRKSA-N 0 1 545.551 5.434 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000252370328 572260203 /nfs/dbraw/zinc/26/02/03/572260203.db2.gz XNSAOEIVFPMTFN-GSFCIGPDSA-N 0 1 583.644 6.403 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000002410518 552113467 /nfs/dbraw/zinc/11/34/67/552113467.db2.gz IVXWRWYERCRTMU-SSBOKUKZSA-N 0 1 549.424 6.807 50 5 KKBAMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000003014243 552260517 /nfs/dbraw/zinc/26/05/17/552260517.db2.gz XQQBEBSFBWYMOD-UHFFFAOYSA-N 0 1 548.581 5.038 50 5 KKBAMN Oc1cccc(-c2c3ccc(n3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1 ZINC000003934128 552423095 /nfs/dbraw/zinc/42/30/95/552423095.db2.gz LYPFDBRUNKHDGX-UHFFFAOYSA-N 0 1 680.764 9.868 50 5 world KKBAMN Cc1cccc2oc3cc(NCCCN(C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009465247 553269565 /nfs/dbraw/zinc/26/95/65/553269565.db2.gz DVTHQEZYWUTQBX-UHFFFAOYSA-N 0 1 503.602 6.183 50 5 KKBAMN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000016038905 553552743 /nfs/dbraw/zinc/55/27/43/553552743.db2.gz JWJMOAGUGRHVMR-GURVGDRESA-N 0 1 521.573 5.183 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133932 553592652 /nfs/dbraw/zinc/59/26/52/553592652.db2.gz RPQTWTBRSHNUHX-LJQANCHMSA-N 0 1 503.943 5.123 50 5 KKBAMN Cc1ccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1F ZINC000020677729 553687734 /nfs/dbraw/zinc/68/77/34/553687734.db2.gz HKZWSVUSGXAONG-UHFFFAOYSA-N 0 1 526.012 5.572 50 5 KKBAMN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(O)nn4C3CCCCC3)c(=O)n(C)c2c1 ZINC000095478777 553701805 /nfs/dbraw/zinc/70/18/05/553701805.db2.gz JQQNWJLBQBSFQO-UHFFFAOYSA-N 0 1 510.550 5.775 50 5 KKBAMN Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000022824314 553752174 /nfs/dbraw/zinc/75/21/74/553752174.db2.gz LWWMUAIMIWBGCH-QHCPKHFHSA-N 0 1 501.506 5.480 50 5 KKBAMN CN(Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F)Cc1ccccc1 ZINC000027110029 553825333 /nfs/dbraw/zinc/82/53/33/553825333.db2.gz OFYNAZUAUPZGAX-UHFFFAOYSA-N 0 1 624.669 6.748 50 5 KKBAMN CCCCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523017 553830029 /nfs/dbraw/zinc/83/00/29/553830029.db2.gz LEWVALIQIWRJGE-DNQXCXABSA-N 0 1 519.941 5.180 50 5 KKBAMN CCc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC ZINC000100013448 554181039 /nfs/dbraw/zinc/18/10/39/554181039.db2.gz HCIIFBHDBOCSAF-UHFFFAOYSA-N 0 1 534.792 9.369 50 5 in-vitro KKBAMN Cc1ccc(Sc2ccc([C@H]3NC[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356561 554345022 /nfs/dbraw/zinc/34/50/22/554345022.db2.gz JPBHRXMBDJBGIA-RNWIMVQKSA-N 0 1 526.061 8.014 50 5 KKBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577683 554423601 /nfs/dbraw/zinc/42/36/01/554423601.db2.gz IBBVYFAYGFJVTB-FGZHOGPDSA-N 0 1 526.332 5.053 50 5 KKBAMN CC(C)C(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648372 554816014 /nfs/dbraw/zinc/81/60/14/554816014.db2.gz DDISXWZZZYTVPI-IPBJYNAHSA-N 0 1 537.660 8.098 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101670569 554824039 /nfs/dbraw/zinc/82/40/39/554824039.db2.gz ICZJZIATRJSWEA-QVJCSHTLSA-N 0 1 611.698 7.184 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101673746 554827401 /nfs/dbraw/zinc/82/74/01/554827401.db2.gz RTWWHVYTDFRGAQ-ITMBJVNVSA-N 0 1 625.725 7.574 50 5 KKBAMN CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(c3ccccc3)c3ccccc3)CC1)CCC2 ZINC000102439594 554929186 /nfs/dbraw/zinc/92/91/86/554929186.db2.gz MTGQKOUIIMHRPT-UHFFFAOYSA-N 0 1 610.736 6.486 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102738714 555027528 /nfs/dbraw/zinc/02/75/28/555027528.db2.gz XOGFVUWLFDJLNB-YTCPBCGMSA-N 0 1 504.973 6.698 50 5 KKBAMN O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCCN2CCN(c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000102775647 555062699 /nfs/dbraw/zinc/06/26/99/555062699.db2.gz WNIPEFULWDRRJD-UHFFFAOYSA-N 0 1 529.975 5.403 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896314 555136011 /nfs/dbraw/zinc/13/60/11/555136011.db2.gz LBNYTRPIGAZBEM-NLDZOOGBSA-N 0 1 579.565 5.182 50 5 KKBAMN O=[N+]([O-])c1ccc(N=[P@](c2ccccc2)([C@@H]2CCCC=C2N2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919367 555144990 /nfs/dbraw/zinc/14/49/90/555144990.db2.gz FYXDJQFXSRYRLG-FICSEENJSA-N 0 1 571.662 6.259 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103552458 555444448 /nfs/dbraw/zinc/44/44/48/555444448.db2.gz FCQOIALZWRCTEL-UIUKDCGCSA-N 0 1 585.616 5.850 50 5 KKBAMN Clc1cccc(Cl)c1-c1c2ccc(n2)c(-c2c(Cl)cccc2Cl)c2ccc([nH]2)c(-c2c(Cl)cccc2Cl)c2ccc(n2)c(-c2c(Cl)cccc2Cl)c2ccc1[nH]2 ZINC000150338955 571457162 /nfs/dbraw/zinc/45/71/62/571457162.db2.gz UQASJTNIEXIESH-UHFFFAOYSA-N 0 1 890.312 16.765 50 5 biogenic KKBAMN O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6nc(-c7cccc([N+](=O)[O-])c7)[nH]c6-c6ccccc6)cc5c4c3)[nH]2)c1 ZINC000150387679 571470287 /nfs/dbraw/zinc/47/02/87/571470287.db2.gz ZIITZBDVZWTMNH-UHFFFAOYSA-N 0 1 694.707 10.851 50 5 KKBAMN O=[N+]([O-])c1cccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7cccc([N+](=O)[O-])c7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)c1 ZINC000150387679 571470289 /nfs/dbraw/zinc/47/02/89/571470289.db2.gz ZIITZBDVZWTMNH-UHFFFAOYSA-N 0 1 694.707 10.851 50 5 KKBAMN Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150428853 571492470 /nfs/dbraw/zinc/49/24/70/571492470.db2.gz ZORRDAJCABBUDL-UHFFFAOYSA-N 0 1 724.777 11.360 50 5 KKBAMN Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6ccc(C)cc6)nc5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150428853 571492471 /nfs/dbraw/zinc/49/24/71/571492471.db2.gz ZORRDAJCABBUDL-UHFFFAOYSA-N 0 1 724.777 11.360 50 5 KKBAMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 ZINC000150445021 571499997 /nfs/dbraw/zinc/49/99/97/571499997.db2.gz QXDQRUNQNHPAKF-KOEQRZSOSA-N 0 1 653.595 5.568 50 5 KKBAMN Cc1cc(=O)oc2c1ccc(O)c2C1=Nc2ccc(Br)cc2N[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000261492706 572110832 /nfs/dbraw/zinc/11/08/32/572110832.db2.gz QIVRFQSLOBTQTK-LJQANCHMSA-N 0 1 520.339 6.155 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229903664 572167967 /nfs/dbraw/zinc/16/79/67/572167967.db2.gz RTWWHVYTDFRGAQ-ITHGDKCPSA-N 0 1 625.725 7.574 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229905682 572168111 /nfs/dbraw/zinc/16/81/11/572168111.db2.gz KHCVIOANXKIKGD-CLWMVSBGSA-N 0 1 571.589 5.460 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229918497 572169798 /nfs/dbraw/zinc/16/97/98/572169798.db2.gz ZJYJLYAGGWEYIV-WYODCFETSA-N 0 1 569.617 6.149 50 5 KKBAMN Cc1ccc2c(c1)C(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 ZINC000248263259 572257485 /nfs/dbraw/zinc/25/74/85/572257485.db2.gz NFHSKALYPBNTGN-JIOPRJIZSA-N 0 1 549.627 5.882 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000248332144 572258200 /nfs/dbraw/zinc/25/82/00/572258200.db2.gz IIGHFBBSFNYSHR-WPQKMFINSA-N 0 1 545.551 5.434 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248338605 572258420 /nfs/dbraw/zinc/25/84/20/572258420.db2.gz RTWWHVYTDFRGAQ-OTGBHNIOSA-N 0 1 625.725 7.574 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248342415 572258584 /nfs/dbraw/zinc/25/85/84/572258584.db2.gz YEKSFGXTSXPVKO-AOFBEVEVSA-N 0 1 555.590 5.841 50 5 KKBAMN CCC(C)(C)[C@@H]1CC[C@@]2(N3CCOCC3)Oc3cc4ccccc4c(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3[C@@H]2C1 ZINC000100570127 1069762818 /nfs/dbraw/zinc/76/28/18/1069762818.db2.gz XHWQZMMOCBYBMU-LQBPKLIOSA-N 0 1 579.719 6.290 50 5 KKBAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000001311090 551639541 /nfs/dbraw/zinc/63/95/41/551639541.db2.gz PWBCNOWNLUBNBZ-ARNLJNQMSA-N 0 1 582.407 5.075 50 5 KKBAMN CCn1c(Sc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])nnc1-c1ccncc1 ZINC000005940883 552513651 /nfs/dbraw/zinc/51/36/51/552513651.db2.gz PYGVARADRDKRLL-UHFFFAOYSA-N 0 1 550.544 5.239 50 5 KKBAMN CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)CC1 ZINC000006078565 552529860 /nfs/dbraw/zinc/52/98/60/552529860.db2.gz FTSHJVMJZMTPPL-UHFFFAOYSA-N 0 1 565.457 7.241 50 5 KKBAMN C[C@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 ZINC000008686802 553115910 /nfs/dbraw/zinc/11/59/10/553115910.db2.gz YEQOYAOCCAHELE-MRXNPFEDSA-N 0 1 526.958 5.445 50 5 aggregator KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000012523903 553383160 /nfs/dbraw/zinc/38/31/60/553383160.db2.gz PCUWQYNWJLCYKP-UHFFFAOYSA-N 0 1 515.547 5.187 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133697 553592263 /nfs/dbraw/zinc/59/22/63/553592263.db2.gz KRPXNZFSMKGNTL-QHCPKHFHSA-N 0 1 501.568 5.484 50 5 KKBAMN O=[N+]([O-])c1cc(-c2nc(-c3ccc(I)cc3)c(-c3ccccc3)[nH]2)ccc1Br ZINC000097951207 553807821 /nfs/dbraw/zinc/80/78/21/553807821.db2.gz HFJYTOLUZFUONG-UHFFFAOYSA-N 0 1 546.162 6.686 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000097954137 553821645 /nfs/dbraw/zinc/82/16/45/553821645.db2.gz JWHXOMINVDSPGA-MPFGFTFXSA-N 0 1 539.418 7.351 50 5 KKBAMN Cc1ccc2c(c1)C(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 ZINC000097954630 553824376 /nfs/dbraw/zinc/82/43/76/553824376.db2.gz NFHSKALYPBNTGN-XAEBNIDXSA-N 0 1 549.627 5.882 50 5 KKBAMN CCCCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523019 553829961 /nfs/dbraw/zinc/82/99/61/553829961.db2.gz LEWVALIQIWRJGE-BJKOFHAPSA-N 0 1 519.941 5.180 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033357615 553949756 /nfs/dbraw/zinc/94/97/56/553949756.db2.gz KCUYTQOYVPXSFY-VWLOTQADSA-N 0 1 527.606 5.998 50 5 KKBAMN CCCCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050058 554171640 /nfs/dbraw/zinc/17/16/40/554171640.db2.gz HUVNXLBAVAQCIH-BJKOFHAPSA-N 0 1 564.392 5.289 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050078 554171746 /nfs/dbraw/zinc/17/17/46/554171746.db2.gz FRHOXTYGBAFIBA-FCHUYYIVSA-N 0 1 570.783 5.080 50 5 KKBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000100585915 554426662 /nfs/dbraw/zinc/42/66/62/554426662.db2.gz OFSBZXROHXGSFB-RTWAWAEBSA-N 0 1 540.757 5.072 50 5 KKBAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101032486 554565073 /nfs/dbraw/zinc/56/50/73/554565073.db2.gz BVVZBMBRJIENGH-UHFFFAOYSA-N 0 1 550.679 5.311 50 5 KKBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000101174434 554662425 /nfs/dbraw/zinc/66/24/25/554662425.db2.gz FLIRHVWZMRRHHD-UKTHLTGXSA-N 0 1 549.027 5.399 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286646 554705990 /nfs/dbraw/zinc/70/59/90/554705990.db2.gz BVWFUCAVIKGOCL-MHZLTWQESA-N 0 1 594.653 6.653 50 5 KKBAMN Cc1ccc2c(c1)C(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 ZINC000101344026 554736594 /nfs/dbraw/zinc/73/65/94/554736594.db2.gz NFHSKALYPBNTGN-UUZIFAJNSA-N 0 1 549.627 5.882 50 5 KKBAMN CC(C)C(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648375 554815997 /nfs/dbraw/zinc/81/59/97/554815997.db2.gz DDISXWZZZYTVPI-GTYOFVGBSA-N 0 1 537.660 8.098 50 5 KKBAMN 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 ZINC000102191106 554894343 /nfs/dbraw/zinc/89/43/43/554894343.db2.gz NOYOEFCLXORAPK-JVNOLKNPSA-N 0 1 597.671 6.649 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102555867 554964350 /nfs/dbraw/zinc/96/43/50/554964350.db2.gz UBLRONAYKDNJFH-WFPUBZAHSA-N 0 1 555.590 5.759 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102794828 555071269 /nfs/dbraw/zinc/07/12/69/555071269.db2.gz LTBUDRMEDWGJDI-KEEVHDRGSA-N 0 1 527.577 6.572 50 5 KKBAMN Cn1c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1 ZINC000102869286 555098539 /nfs/dbraw/zinc/09/85/39/555098539.db2.gz SUDKIQDLVFIOMH-UHFFFAOYSA-N 0 1 519.967 5.135 50 5 KKBAMN O=[N+]([O-])c1ccc(N=[P@](c2ccccc2)([C@H]2CCCC=C2N2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919373 555145012 /nfs/dbraw/zinc/14/50/12/555145012.db2.gz FYXDJQFXSRYRLG-KMAYNHJMSA-N 0 1 571.662 6.259 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930626 555157364 /nfs/dbraw/zinc/15/73/64/555157364.db2.gz WGUZESRLKNRDEF-GZGVDWRWSA-N 0 1 565.714 9.023 50 5 KKBAMN CCn1c2ccccc2c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)ccc21 ZINC000102937965 555165989 /nfs/dbraw/zinc/16/59/89/555165989.db2.gz YISRIQBHBDHACX-UHFFFAOYSA-N 0 1 549.008 6.429 50 5 KKBAMN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000102955311 555173729 /nfs/dbraw/zinc/17/37/29/555173729.db2.gz DCXMQBXTTIMCJW-UHFFFAOYSA-N 0 1 535.409 5.555 50 5 KKBAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974105 555184024 /nfs/dbraw/zinc/18/40/24/555184024.db2.gz PWBCNOWNLUBNBZ-VDKIKQQVSA-N 0 1 582.407 5.075 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060464 555241654 /nfs/dbraw/zinc/24/16/54/555241654.db2.gz ICZJZIATRJSWEA-MRXMROIASA-N 0 1 611.698 7.184 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103553027 555444813 /nfs/dbraw/zinc/44/48/13/555444813.db2.gz KHCVIOANXKIKGD-CDACFMRSSA-N 0 1 571.589 5.460 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059202 571372076 /nfs/dbraw/zinc/37/20/76/571372076.db2.gz BSYIHBQFXRTASG-NHKHRBQYSA-N 0 1 579.565 5.182 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(NC(=O)c5ccccc5[N+](=O)[O-])cc4)cc3[nH]2)cc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000150346547 571460441 /nfs/dbraw/zinc/46/04/41/571460441.db2.gz OLQCULVNIAZWAC-UHFFFAOYSA-N 0 1 760.723 8.056 50 5 KKBAMN CC(C)(C)c1ccc2c(c1)-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1cc(C(C)(C)C)ccc15)-c1cc(C(C)(C)C)ccc1-4)c1cc(C(C)(C)C)ccc13 ZINC000150346588 571460577 /nfs/dbraw/zinc/46/05/77/571460577.db2.gz NNQWYGKROBKYQC-UHFFFAOYSA-N 0 1 738.984 12.059 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229979067 572176783 /nfs/dbraw/zinc/17/67/83/572176783.db2.gz XNSAOEIVFPMTFN-FJLMOIIKSA-N 0 1 583.644 6.403 50 5 KKBAMN O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21 ZINC000230008888 572178405 /nfs/dbraw/zinc/17/84/05/572178405.db2.gz IVXWRWYERCRTMU-ZGIBFIJWSA-N 0 1 549.424 6.807 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000230008888 572178408 /nfs/dbraw/zinc/17/84/08/572178408.db2.gz IVXWRWYERCRTMU-ZGIBFIJWSA-N 0 1 549.424 6.807 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248156757 572255935 /nfs/dbraw/zinc/25/59/35/572255935.db2.gz ZMIHIEGLVVBBGF-IANDGLOUSA-N 0 1 571.589 5.460 50 5 KKBAMN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000000859511 551551025 /nfs/dbraw/zinc/55/10/25/551551025.db2.gz FEQKGLXASMOKJC-UHFFFAOYSA-N 0 1 510.753 5.064 50 5 KKBAMN O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]nc(C(F)(F)F)c3-c3ccc(Br)cc3)c(O)c2)cc1 ZINC000002428062 552117199 /nfs/dbraw/zinc/11/71/99/552117199.db2.gz ZHGQZJSLDNFTRO-UHFFFAOYSA-N 0 1 534.288 6.718 50 5 KKBAMN Cc1ccc(C)c(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cc(C)ccc4C)cc2[N+](=O)[O-])C3=O)c1 ZINC000005344912 552497629 /nfs/dbraw/zinc/49/76/29/552497629.db2.gz PQIPDQZYFXLYON-UHFFFAOYSA-N 0 1 636.664 5.550 50 5 KKBAMN O=c1cc(CN(Cc2cc(=O)oc3ccc4ccccc4c23)C[C@@H]2CCCO2)c2c(ccc3ccccc32)o1 ZINC000013149149 553456348 /nfs/dbraw/zinc/45/63/48/553456348.db2.gz DHSCIDOTSSEMDC-VWLOTQADSA-N 0 1 517.581 6.387 50 5 KKBAMN COc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OC ZINC000015685772 553534490 /nfs/dbraw/zinc/53/44/90/553534490.db2.gz AEXFFKUAHGOVGR-RGVLZGJSSA-N 0 1 512.444 5.435 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133694 553592258 /nfs/dbraw/zinc/59/22/58/553592258.db2.gz KRPXNZFSMKGNTL-HSZRJFAPSA-N 0 1 501.568 5.484 50 5 KKBAMN Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000022824320 553752207 /nfs/dbraw/zinc/75/22/07/553752207.db2.gz LWWMUAIMIWBGCH-HSZRJFAPSA-N 0 1 501.506 5.480 50 5 KKBAMN Brc1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(Br)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000096914191 553757981 /nfs/dbraw/zinc/75/79/81/553757981.db2.gz VOXHYLCPLUKQCY-UHFFFAOYSA-N 0 1 620.348 9.729 50 5 KKBAMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccc(Br)c1 ZINC000033358490 553956173 /nfs/dbraw/zinc/95/61/73/553956173.db2.gz WGCBPMYDURRHFO-LEWJYISDSA-N 0 1 540.757 5.072 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049942 554170395 /nfs/dbraw/zinc/17/03/95/554170395.db2.gz FNEVNWKBNYYHRI-VXKWHMMOSA-N 0 1 615.234 5.190 50 5 KKBAMN Cn1cnnc1Sc1ccc([C@@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356858 554345010 /nfs/dbraw/zinc/34/50/10/554345010.db2.gz AVDHCTSNRUJZTD-UUOWRZLLSA-N 0 1 551.459 6.487 50 5 KKBAMN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000059706528 554426219 /nfs/dbraw/zinc/42/62/19/554426219.db2.gz MCHMCUJNESZUOB-UHFFFAOYSA-N 0 1 548.665 5.286 50 5 KKBAMN CN(CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1 ZINC000101030555 554564934 /nfs/dbraw/zinc/56/49/34/554564934.db2.gz DPKKZTPXANSIMJ-UHFFFAOYSA-N 0 1 545.683 7.172 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285238 554705723 /nfs/dbraw/zinc/70/57/23/554705723.db2.gz OPRLUGRJYOCIEP-RUZDIDTESA-N 0 1 527.606 5.998 50 5 KKBAMN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCCCN2CCN(c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000101668426 554822836 /nfs/dbraw/zinc/82/28/36/554822836.db2.gz KVRSPLRAIFONHT-UHFFFAOYSA-N 0 1 561.992 6.144 50 5 KKBAMN 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 ZINC000101670088 554823597 /nfs/dbraw/zinc/82/35/97/554823597.db2.gz SHEJUFCNSNOQPC-QVJCSHTLSA-N 0 1 611.698 7.040 50 5 KKBAMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101670839 554824226 /nfs/dbraw/zinc/82/42/26/554824226.db2.gz FCQOIALZWRCTEL-ZXFZPVEDSA-N 0 1 585.616 5.850 50 5 KKBAMN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 ZINC000102975760 555185976 /nfs/dbraw/zinc/18/59/76/555185976.db2.gz JHLCHDCDQDOPPG-INIZCTEOSA-N 0 1 576.612 5.279 50 5 KKBAMN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 ZINC000102975762 555186233 /nfs/dbraw/zinc/18/62/33/555186233.db2.gz JHLCHDCDQDOPPG-MRXNPFEDSA-N 0 1 576.612 5.279 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332721 555359633 /nfs/dbraw/zinc/35/96/33/555359633.db2.gz RPAXCEFFCPZUKA-JVNOLKNPSA-N 0 1 597.671 6.794 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020936 571410883 /nfs/dbraw/zinc/41/08/83/571410883.db2.gz BBUWHNWAKLCWMN-OYUWMTPXSA-N 0 1 569.957 5.519 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 ZINC000107552443 571420253 /nfs/dbraw/zinc/42/02/53/571420253.db2.gz UWGPLXJIKKBOIZ-UHFFFAOYSA-N 0 1 584.437 6.494 50 5 KKBAMN CCc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137568499 571450464 /nfs/dbraw/zinc/45/04/64/571450464.db2.gz AOALKDZKDYFDQM-YTFSRNRJSA-N 0 1 512.349 5.515 50 5 KKBAMN CC(C)(C)c1ccc(-c2c3ccc(n3)c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c3ccc2[nH]3)cc1 ZINC000150339444 571457461 /nfs/dbraw/zinc/45/74/61/571457461.db2.gz SHXXMVCVSAVCEH-UHFFFAOYSA-N 0 1 694.967 13.697 50 5 KKBAMN O=C(Nc1ccc2[nH]c(-c3ccc(-c4nc5ccc(NC(=O)c6ccccc6[N+](=O)[O-])cc5[nH]4)cc3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000150384228 571468139 /nfs/dbraw/zinc/46/81/39/571468139.db2.gz JVSUISXZDSZLCU-UHFFFAOYSA-N 0 1 638.600 7.094 50 5 KKBAMN 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 ZINC000226846919 572143468 /nfs/dbraw/zinc/14/34/68/572143468.db2.gz NOYOEFCLXORAPK-CSSWAUQYSA-N 0 1 597.671 6.649 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610664 572156556 /nfs/dbraw/zinc/15/65/56/572156556.db2.gz XNSAOEIVFPMTFN-RCFASBGUSA-N 0 1 583.644 6.403 50 5 KKBAMN 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 ZINC000229906662 572168436 /nfs/dbraw/zinc/16/84/36/572168436.db2.gz WMZUMKLGYFTYLW-GZNUUUAQSA-N 0 1 535.600 5.492 50 5 KKBAMN 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 ZINC000248294985 572257923 /nfs/dbraw/zinc/25/79/23/572257923.db2.gz WMZUMKLGYFTYLW-UCDUTVGFSA-N 0 1 535.600 5.492 50 5 KKBAMN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000252587337 572266073 /nfs/dbraw/zinc/26/60/73/572266073.db2.gz XOKSQIGOCSEXEF-MBXRFEBBSA-N 0 1 638.761 7.175 50 5 KKBAMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2c3ccccc3C(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000103004640 1070970588 /nfs/dbraw/zinc/97/05/88/1070970588.db2.gz XAFDGCPWXIDJEP-ITYLOYPMSA-N 0 1 613.652 5.166 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000002322509 552094412 /nfs/dbraw/zinc/09/44/12/552094412.db2.gz ARFPDNHPVKDBPQ-YGGCMVMVSA-N 0 1 541.563 5.451 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3[nH]2)cc1)c1ccccc1[N+](=O)[O-] ZINC000006446040 552588398 /nfs/dbraw/zinc/58/83/98/552588398.db2.gz PVKZCDPCKZFQAC-UHFFFAOYSA-N 0 1 522.477 5.551 50 5 KKBAMN O=C(c1ccccc1)c1ccc(-c2nc(-c3c4ccccc4c(Cl)c4ccccc43)[nH]c2-c2ccccc2)cc1 ZINC000008440359 553037490 /nfs/dbraw/zinc/03/74/90/553037490.db2.gz SVSYCMUWYKADCH-UHFFFAOYSA-N 0 1 535.046 9.602 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000008686882 553116041 /nfs/dbraw/zinc/11/60/41/553116041.db2.gz JPTIVFVHGKPGPT-GOSISDBHSA-N 0 1 533.562 5.041 50 5 KKBAMN O=[N+]([O-])c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000012959647 553430559 /nfs/dbraw/zinc/43/05/59/553430559.db2.gz BAVDRKNLIQWVIM-UHFFFAOYSA-N 0 1 530.093 7.307 50 5 KKBAMN CCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000033358524 553956293 /nfs/dbraw/zinc/95/62/93/553956293.db2.gz GZIFXSNRLVTFIW-UHFFFAOYSA-N 0 1 536.632 6.157 50 5 KKBAMN CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000097982725 554005200 /nfs/dbraw/zinc/00/52/00/554005200.db2.gz DVNQHXDXGOHNEX-UHFFFAOYSA-N 0 1 564.041 5.418 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2csc(N[P@@](=O)(/C=C(/Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)cc1 ZINC000097983627 554010658 /nfs/dbraw/zinc/01/06/58/554010658.db2.gz ZYQGGQZCWKJUEZ-XRBXDRSNSA-N 0 1 542.384 8.883 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049882 554169717 /nfs/dbraw/zinc/16/97/17/554169717.db2.gz KOUNAHGNXJFINO-VXKWHMMOSA-N 0 1 570.783 5.080 50 5 KKBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049929 554170404 /nfs/dbraw/zinc/17/04/04/554170404.db2.gz YYMWWJMYHPCEGX-YADHBBJMSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049992 554170812 /nfs/dbraw/zinc/17/08/12/554170812.db2.gz KNZABRBTVXEQDG-VXKWHMMOSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050033 554171308 /nfs/dbraw/zinc/17/13/08/554171308.db2.gz CIKCSRCSDVAMRD-FGZHOGPDSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050034 554171323 /nfs/dbraw/zinc/17/13/23/554171323.db2.gz CIKCSRCSDVAMRD-FCHUYYIVSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050076 554171806 /nfs/dbraw/zinc/17/18/06/554171806.db2.gz FRHOXTYGBAFIBA-VXKWHMMOSA-N 0 1 570.783 5.080 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)c3)[nH]c2-c2ccccc2)cc1 ZINC000100024165 554183025 /nfs/dbraw/zinc/18/30/25/554183025.db2.gz VRQKUZPQOOOJQV-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)c(-c5ccccc5)[nH]4)c3)[nH]c2-c2ccccc2)cc1 ZINC000100024165 554183028 /nfs/dbraw/zinc/18/30/28/554183028.db2.gz VRQKUZPQOOOJQV-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN COc1ccc(Oc2ccc([C@H]3NC[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356845 554344999 /nfs/dbraw/zinc/34/49/99/554344999.db2.gz JZRNXBOFRKPUDV-RNWIMVQKSA-N 0 1 525.992 7.355 50 5 KKBAMN CC(=O)Sc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(SC(C)=O)cc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 ZINC000100427412 554389827 /nfs/dbraw/zinc/38/98/27/554389827.db2.gz JSKJFJJAGCDRPM-UHFFFAOYSA-N 0 1 610.764 9.481 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000100849225 554492116 /nfs/dbraw/zinc/49/21/16/554492116.db2.gz ZMIHIEGLVVBBGF-CLWMVSBGSA-N 0 1 571.589 5.460 50 5 KKBAMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101157257 554659110 /nfs/dbraw/zinc/65/91/10/554659110.db2.gz PSQFWVFXXVDHGV-UUQNIDNHSA-N 0 1 541.563 5.451 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102875241 555105317 /nfs/dbraw/zinc/10/53/17/555105317.db2.gz DSCIVNJGQHNIGS-NHRFMIRVSA-N 0 1 569.658 7.742 50 5 KKBAMN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000102889741 555124326 /nfs/dbraw/zinc/12/43/26/555124326.db2.gz YEKSFGXTSXPVKO-WFPUBZAHSA-N 0 1 555.590 5.841 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930629 555157377 /nfs/dbraw/zinc/15/73/77/555157377.db2.gz WGUZESRLKNRDEF-QCBOHVIISA-N 0 1 565.714 9.023 50 5 KKBAMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21 ZINC000104162581 571375795 /nfs/dbraw/zinc/37/57/95/571375795.db2.gz QIYFFIQWFDOFDL-UMSFTDKQSA-N 0 1 522.648 9.099 50 5 KKBAMN CSc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5nc(-c6ccc(SC)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150351805 571462304 /nfs/dbraw/zinc/46/23/04/571462304.db2.gz WNJVWDLRURGTJI-UHFFFAOYSA-N 0 1 788.911 12.187 50 5 KKBAMN CSc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6ccc(SC)cc6)nc5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)[nH]2)cc1 ZINC000150351805 571462305 /nfs/dbraw/zinc/46/23/05/571462305.db2.gz WNJVWDLRURGTJI-UHFFFAOYSA-N 0 1 788.911 12.187 50 5 KKBAMN Cc1cc(=O)oc2c1ccc(O)c2C1=Nc2ccc(Br)cc2N[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000261492705 572111065 /nfs/dbraw/zinc/11/10/65/572111065.db2.gz QIVRFQSLOBTQTK-IBGZPJMESA-N 0 1 520.339 6.155 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229909251 572168494 /nfs/dbraw/zinc/16/84/94/572168494.db2.gz RPAXCEFFCPZUKA-BEJGJRQXSA-N 0 1 597.671 6.794 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000229926969 572170358 /nfs/dbraw/zinc/17/03/58/572170358.db2.gz YEKSFGXTSXPVKO-DCMQHHMNSA-N 0 1 555.590 5.841 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247293208 572240983 /nfs/dbraw/zinc/24/09/83/572240983.db2.gz BPUCYKFKHMPCOM-ALBQUZEBSA-N 0 1 531.524 5.044 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253487297 572290423 /nfs/dbraw/zinc/29/04/23/572290423.db2.gz ICZJZIATRJSWEA-XGHZCBFSSA-N 0 1 611.698 7.184 50 5 KKBAMN CCOC(=O)c1c2cc(NS(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000006142803 552544142 /nfs/dbraw/zinc/54/41/42/552544142.db2.gz XRDPCDRLEFVMQM-UHFFFAOYSA-N 0 1 546.557 6.147 50 5 KKBAMN O=C(c1ccccc1)c1cccc(-c2nc(-c3ccc(Br)c([N+](=O)[O-])c3)[nH]c2-c2ccccc2)c1 ZINC000006446745 552589513 /nfs/dbraw/zinc/58/95/13/552589513.db2.gz CYUKIRGZORXBIH-UHFFFAOYSA-N 0 1 524.374 7.312 50 5 KKBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000097945992 553775984 /nfs/dbraw/zinc/77/59/84/553775984.db2.gz RLRXOZQWGWEZRV-UHFFFAOYSA-N 0 1 540.576 5.216 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358465 553956131 /nfs/dbraw/zinc/95/61/31/553956131.db2.gz MGRKCPLHHTWILX-MSOLQXFVSA-N 0 1 591.643 6.676 50 5 KKBAMN Clc1c2ccccc2c(-c2nc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)[nH]2)c2ccccc12 ZINC000033358546 553956531 /nfs/dbraw/zinc/95/65/31/553956531.db2.gz PEXTWJIQZIWIKP-UHFFFAOYSA-N 0 1 537.087 10.738 50 5 KKBAMN CCN1CCN([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000097984884 554019311 /nfs/dbraw/zinc/01/93/11/554019311.db2.gz LIZAQSLJKDJCSB-QNGWXLTQSA-N 0 1 586.515 7.274 50 5 KKBAMN CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034835389 554019564 /nfs/dbraw/zinc/01/95/64/554019564.db2.gz VFERPVMTHHBHEV-UHFFFAOYSA-N 0 1 536.652 5.065 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049943 554170438 /nfs/dbraw/zinc/17/04/38/554170438.db2.gz FNEVNWKBNYYHRI-FGZHOGPDSA-N 0 1 615.234 5.190 50 5 KKBAMN CCCCOc1ccc([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050057 554171663 /nfs/dbraw/zinc/17/16/63/554171663.db2.gz HUVNXLBAVAQCIH-DNQXCXABSA-N 0 1 564.392 5.289 50 5 KKBAMN Cn1cnnc1Sc1ccc([C@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356854 554344867 /nfs/dbraw/zinc/34/48/67/554344867.db2.gz AVDHCTSNRUJZTD-HOYKHHGWSA-N 0 1 551.459 6.487 50 5 KKBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515033 554402049 /nfs/dbraw/zinc/40/20/49/554402049.db2.gz PEPWIGNJMMPUFF-FCHUYYIVSA-N 0 1 570.783 5.080 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000100830918 554482461 /nfs/dbraw/zinc/48/24/61/554482461.db2.gz ARFPDNHPVKDBPQ-UHLQNUQBSA-N 0 1 541.563 5.451 50 5 KKBAMN CCc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101201072 554672752 /nfs/dbraw/zinc/67/27/52/554672752.db2.gz AOALKDZKDYFDQM-ZRBLBEILSA-N 0 1 512.349 5.515 50 5 KKBAMN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420730 554767094 /nfs/dbraw/zinc/76/70/94/554767094.db2.gz KPSKIVXMDNISPX-CHJDUVSTSA-N 0 1 509.606 7.462 50 5 KKBAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(CC)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101539895 554795791 /nfs/dbraw/zinc/79/57/91/554795791.db2.gz PWBCNOWNLUBNBZ-OYRHQHFDSA-N 0 1 582.407 5.075 50 5 KKBAMN CCOc1ccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000101668934 554822816 /nfs/dbraw/zinc/82/28/16/554822816.db2.gz SQFSFDQFIWJCQG-UHFFFAOYSA-N 0 1 538.048 5.523 50 5 KKBAMN 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 ZINC000101674045 554827600 /nfs/dbraw/zinc/82/76/00/554827600.db2.gz WKIVEZKDGCBOBQ-JMNGKNCGSA-N 0 1 597.671 6.649 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000102646512 554992743 /nfs/dbraw/zinc/99/27/43/554992743.db2.gz SBJYTCGSPSXMOJ-HMILPKGGSA-N 0 1 501.970 7.208 50 5 KKBAMN CCc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102761299 555052499 /nfs/dbraw/zinc/05/24/99/555052499.db2.gz AOALKDZKDYFDQM-DNVJHFABSA-N 0 1 512.349 5.515 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930624 555157274 /nfs/dbraw/zinc/15/72/74/555157274.db2.gz WGUZESRLKNRDEF-XDCSYDRFSA-N 0 1 565.714 9.023 50 5 KKBAMN O=C(Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000136514057 571449331 /nfs/dbraw/zinc/44/93/31/571449331.db2.gz ONXMCYWPVXFCDG-UHFFFAOYSA-N 0 1 535.192 6.262 50 5 KKBAMN O=c1/c(=C/c2cc(Br)cc(Br)c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150406583 571479844 /nfs/dbraw/zinc/47/98/44/571479844.db2.gz FVOIVUSQAHKSCE-IZBTWGKQSA-N 0 1 639.325 5.458 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1 ZINC000150414628 571485165 /nfs/dbraw/zinc/48/51/65/571485165.db2.gz TXCZOJWUCUKQPY-UHFFFAOYSA-N 0 1 628.888 6.603 50 5 KKBAMN 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 ZINC000229924505 572170293 /nfs/dbraw/zinc/17/02/93/572170293.db2.gz SHEJUFCNSNOQPC-IIVVFBBSSA-N 0 1 611.698 7.040 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000248342416 572258557 /nfs/dbraw/zinc/25/85/57/572258557.db2.gz YEKSFGXTSXPVKO-CTMYTVLESA-N 0 1 555.590 5.841 50 5 KKBAMN O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)cc3[nH]2)cc1 ZINC000150486916 1072905341 /nfs/dbraw/zinc/90/53/41/1072905341.db2.gz FWGKRCQVYWLGAL-UHFFFAOYSA-N 0 1 674.585 6.954 50 5 KKBAMN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c(Cl)cc2Cl)cc1 ZINC000002905727 552213038 /nfs/dbraw/zinc/21/30/38/552213038.db2.gz BVUQBKOTJCRFJB-UHFFFAOYSA-N 0 1 524.382 5.662 50 5 KKBAMN C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003340931 552362987 /nfs/dbraw/zinc/36/29/87/552362987.db2.gz RAGUHFJLSRBBFO-NSHDSACASA-N 0 1 590.800 5.679 50 5 KKBAMN CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000004647380 552470866 /nfs/dbraw/zinc/47/08/66/552470866.db2.gz XXQYKDPKUZAXCC-BGYRXZFFSA-N 0 1 536.654 5.693 50 5 KKBAMN O=C1c2cc(-c3nc(-c4ccc(Br)cc4)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000006460683 552590290 /nfs/dbraw/zinc/59/02/90/552590290.db2.gz HGXZDAQYFPSBQF-UHFFFAOYSA-N 0 1 522.358 7.293 50 5 KKBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Sc1ccc(Cl)cc1 ZINC000008618018 553102742 /nfs/dbraw/zinc/10/27/42/553102742.db2.gz OTOGDIKZJKKNKW-UHFFFAOYSA-N 0 1 523.341 6.872 50 5 KKBAMN C[C@@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 ZINC000008686796 553115835 /nfs/dbraw/zinc/11/58/35/553115835.db2.gz YEQOYAOCCAHELE-INIZCTEOSA-N 0 1 526.958 5.445 50 5 aggregator KKBAMN C[C@@H]1CCCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009013182 553199933 /nfs/dbraw/zinc/19/99/33/553199933.db2.gz SSYMYANOWROWJI-LJQANCHMSA-N 0 1 509.650 6.382 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1 ZINC000012497130 553381828 /nfs/dbraw/zinc/38/18/28/553381828.db2.gz LHMSIYKIKIXKID-UHFFFAOYSA-N 0 1 525.587 5.039 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000013758547 553488515 /nfs/dbraw/zinc/48/85/15/553488515.db2.gz XOGFVUWLFDJLNB-SSBOKUKZSA-N 0 1 504.973 6.698 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133935 553592606 /nfs/dbraw/zinc/59/26/06/553592606.db2.gz RPQTWTBRSHNUHX-IBGZPJMESA-N 0 1 503.943 5.123 50 5 KKBAMN COc1ccc(C[C@H](C)N(CC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)Cc2ccccc2)cc1 ZINC000071257462 553634775 /nfs/dbraw/zinc/63/47/75/553634775.db2.gz GYWPAIAUFMGISM-DEOSSOPVSA-N 0 1 524.617 6.499 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357618 553949694 /nfs/dbraw/zinc/94/96/94/553949694.db2.gz YQUNWNFCVFMSCD-RUZDIDTESA-N 0 1 595.641 6.048 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033357614 553949750 /nfs/dbraw/zinc/94/97/50/553949750.db2.gz KCUYTQOYVPXSFY-RUZDIDTESA-N 0 1 527.606 5.998 50 5 KKBAMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccc(Br)c1 ZINC000033358491 553956108 /nfs/dbraw/zinc/95/61/08/553956108.db2.gz WGCBPMYDURRHFO-NHCUHLMSSA-N 0 1 540.757 5.072 50 5 KKBAMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccc(Br)c1 ZINC000033358492 553956179 /nfs/dbraw/zinc/95/61/79/553956179.db2.gz WGCBPMYDURRHFO-SFTDATJTSA-N 0 1 540.757 5.072 50 5 KKBAMN CCN1CCN([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000097984885 554019255 /nfs/dbraw/zinc/01/92/55/554019255.db2.gz LIZAQSLJKDJCSB-DIPNUNPCSA-N 0 1 586.515 7.274 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049883 554169850 /nfs/dbraw/zinc/16/98/50/554169850.db2.gz KOUNAHGNXJFINO-FGZHOGPDSA-N 0 1 570.783 5.080 50 5 KKBAMN Cc1cc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)ccc1Br ZINC000059523146 554404202 /nfs/dbraw/zinc/40/42/02/554404202.db2.gz WRCXULXDBPGGAV-SFTDATJTSA-N 0 1 585.208 5.181 50 5 KKBAMN O=C1C(=Nc2cccc(C(F)(F)F)c2)C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000100879019 554506134 /nfs/dbraw/zinc/50/61/34/554506134.db2.gz ICHYRDRHEMHZHD-NRFANRHFSA-N 0 1 507.390 6.716 50 5 KKBAMN 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 ZINC000101514064 554793667 /nfs/dbraw/zinc/79/36/67/554793667.db2.gz NOYOEFCLXORAPK-JMNGKNCGSA-N 0 1 597.671 6.649 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102560007 554967508 /nfs/dbraw/zinc/96/75/08/554967508.db2.gz ZJYJLYAGGWEYIV-ZXFZPVEDSA-N 0 1 569.617 6.149 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102875246 555105290 /nfs/dbraw/zinc/10/52/90/555105290.db2.gz DSCIVNJGQHNIGS-FLASPHMUSA-N 0 1 569.658 7.742 50 5 KKBAMN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)N1c2ccccc2Sc2ccccc21 ZINC000102925779 555150222 /nfs/dbraw/zinc/15/02/22/555150222.db2.gz CGETXEIVDPIUKI-UHFFFAOYSA-N 0 1 596.042 6.035 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 ZINC000103004427 555202556 /nfs/dbraw/zinc/20/25/56/555202556.db2.gz WPQGBFZNQLXRMV-QJOMJCCJSA-N 0 1 605.028 5.698 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103551375 555443763 /nfs/dbraw/zinc/44/37/63/555443763.db2.gz BPUCYKFKHMPCOM-OVDFTCDZSA-N 0 1 531.524 5.044 50 5 KKBAMN COc1ccc([C@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000104161468 571375688 /nfs/dbraw/zinc/37/56/88/571375688.db2.gz DLDJLDQBMJBPGU-OLILMLBXSA-N 0 1 513.550 6.182 50 5 KKBAMN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21 ZINC000104162587 571375829 /nfs/dbraw/zinc/37/58/29/571375829.db2.gz QIYFFIQWFDOFDL-UUWRZZSWSA-N 0 1 522.648 9.099 50 5 KKBAMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150406593 571479832 /nfs/dbraw/zinc/47/98/32/571479832.db2.gz FVOIVUSQAHKSCE-SEXPAEGTSA-N 0 1 639.325 5.458 50 5 KKBAMN O=c1/c(=C/c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150406581 571479884 /nfs/dbraw/zinc/47/98/84/571479884.db2.gz FVOIVUSQAHKSCE-DKOMQPSQSA-N 0 1 639.325 5.458 50 5 KKBAMN O=C(Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000150435099 571495314 /nfs/dbraw/zinc/49/53/14/571495314.db2.gz DIMXOQCVKOJLBR-UHFFFAOYSA-N 0 1 679.683 6.471 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453476 571503593 /nfs/dbraw/zinc/50/35/93/571503593.db2.gz DUTOCUBHOHBWPB-RTWAWAEBSA-N 0 1 629.623 6.343 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Sc4ccc(-c5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5-c5ccccc5)cc4)cc3)[nH]2)cc1 ZINC000159655022 571530621 /nfs/dbraw/zinc/53/06/21/571530621.db2.gz BZGWSFXKKXXBOW-UHFFFAOYSA-N 0 1 712.791 11.102 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Sc4ccc(-c5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1 ZINC000159655022 571530622 /nfs/dbraw/zinc/53/06/22/571530622.db2.gz BZGWSFXKKXXBOW-UHFFFAOYSA-N 0 1 712.791 11.102 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000225219861 571659285 /nfs/dbraw/zinc/65/92/85/571659285.db2.gz BSYIHBQFXRTASG-MPFGFTFXSA-N 0 1 579.565 5.182 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227245312 572152783 /nfs/dbraw/zinc/15/27/83/572152783.db2.gz LBNYTRPIGAZBEM-ZGIBFIJWSA-N 0 1 579.565 5.182 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229865693 572162383 /nfs/dbraw/zinc/16/23/83/572162383.db2.gz RTWWHVYTDFRGAQ-BQFNBOMDSA-N 0 1 625.725 7.574 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000230004287 572177809 /nfs/dbraw/zinc/17/78/09/572177809.db2.gz XOGFVUWLFDJLNB-ZGIBFIJWSA-N 0 1 504.973 6.698 50 5 KKBAMN Cc1ccc2c(c1)C(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 ZINC000230201428 572185408 /nfs/dbraw/zinc/18/54/08/572185408.db2.gz NFHSKALYPBNTGN-ZPBGSLHZSA-N 0 1 549.627 5.882 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248176584 572256246 /nfs/dbraw/zinc/25/62/46/572256246.db2.gz ZJYJLYAGGWEYIV-OLBUMSFYSA-N 0 1 569.617 6.149 50 5 KKBAMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 ZINC000150391567 1071170445 /nfs/dbraw/zinc/17/04/45/1071170445.db2.gz QXDQRUNQNHPAKF-UQQQWYQISA-N 0 1 653.595 5.568 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6nc(-c7ccc([N+](=O)[O-])cc7)[nH]c6-c6ccccc6)cc5c4c3)[nH]2)cc1 ZINC000150416975 1072902765 /nfs/dbraw/zinc/90/27/65/1072902765.db2.gz MAPGHYWPTKAQPD-UHFFFAOYSA-N 0 1 694.707 10.851 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7ccc([N+](=O)[O-])cc7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1 ZINC000150416975 1072902774 /nfs/dbraw/zinc/90/27/74/1072902774.db2.gz MAPGHYWPTKAQPD-UHFFFAOYSA-N 0 1 694.707 10.851 50 5 KKBAMN O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004005506 552425528 /nfs/dbraw/zinc/42/55/28/552425528.db2.gz SWNIGAHTYOZSDW-UHFFFAOYSA-N 0 1 579.643 6.371 50 5 KKBAMN O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004005533 552425792 /nfs/dbraw/zinc/42/57/92/552425792.db2.gz BYNVFGDAFLKAOO-UHFFFAOYSA-N 0 1 545.198 5.717 50 5 KKBAMN Cc1ccc(Sc2ccc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2[N+](=O)[O-])cc1 ZINC000012955146 553429339 /nfs/dbraw/zinc/42/93/39/553429339.db2.gz SWVRERWQPLCFFG-UHFFFAOYSA-N 0 1 509.675 6.962 50 5 KKBAMN CCc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017859121 553600179 /nfs/dbraw/zinc/60/01/79/553600179.db2.gz AOALKDZKDYFDQM-ZLNRFVROSA-N 0 1 512.349 5.515 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000097954138 553821591 /nfs/dbraw/zinc/82/15/91/553821591.db2.gz JWHXOMINVDSPGA-SSBOKUKZSA-N 0 1 539.418 7.351 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357619 553949718 /nfs/dbraw/zinc/94/97/18/553949718.db2.gz YQUNWNFCVFMSCD-VWLOTQADSA-N 0 1 595.641 6.048 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358462 553956092 /nfs/dbraw/zinc/95/60/92/553956092.db2.gz MGRKCPLHHTWILX-ZWKOTPCHSA-N 0 1 591.643 6.676 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358464 553956167 /nfs/dbraw/zinc/95/61/67/553956167.db2.gz MGRKCPLHHTWILX-ROUUACIJSA-N 0 1 591.643 6.676 50 5 KKBAMN Cc1ccc(Sc2ccc([C@H]3NC[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356565 554344897 /nfs/dbraw/zinc/34/48/97/554344897.db2.gz JPBHRXMBDJBGIA-MUAVYFROSA-N 0 1 526.061 8.014 50 5 KKBAMN CCOc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577673 554423667 /nfs/dbraw/zinc/42/36/67/554423667.db2.gz IBBVYFAYGFJVTB-YADHBBJMSA-N 0 1 526.332 5.053 50 5 KKBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584767 554426368 /nfs/dbraw/zinc/42/63/68/554426368.db2.gz ABFRQPCDVATCFO-VXKWHMMOSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584770 554426490 /nfs/dbraw/zinc/42/64/90/554426490.db2.gz ABFRQPCDVATCFO-FGZHOGPDSA-N 0 1 615.234 5.190 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000100830915 554482587 /nfs/dbraw/zinc/48/25/87/554482587.db2.gz ARFPDNHPVKDBPQ-VGBJTSDXSA-N 0 1 541.563 5.451 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000100849220 554492159 /nfs/dbraw/zinc/49/21/59/554492159.db2.gz ZMIHIEGLVVBBGF-YQQRZDPSSA-N 0 1 571.589 5.460 50 5 KKBAMN O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000060042737 554497018 /nfs/dbraw/zinc/49/70/18/554497018.db2.gz ILGJOYTVNFAJKP-UHFFFAOYSA-N 0 1 535.192 6.262 50 5 KKBAMN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])s1 ZINC000101079738 554578564 /nfs/dbraw/zinc/57/85/64/554578564.db2.gz IYCULHDZUXSZTC-UHFFFAOYSA-N 0 1 516.782 5.125 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000101513168 554793374 /nfs/dbraw/zinc/79/33/74/554793374.db2.gz ODVUFQBIYPEETO-NLDZOOGBSA-N 0 1 579.565 5.182 50 5 KKBAMN CCOC(=O)c1c2cc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000101695116 554831221 /nfs/dbraw/zinc/83/12/21/554831221.db2.gz MIZWCMJWLFSIPX-UHFFFAOYSA-N 0 1 530.558 6.447 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102794833 555071198 /nfs/dbraw/zinc/07/11/98/555071198.db2.gz LTBUDRMEDWGJDI-PRAQEBQASA-N 0 1 527.577 6.572 50 5 KKBAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102794830 555071254 /nfs/dbraw/zinc/07/12/54/555071254.db2.gz LTBUDRMEDWGJDI-WENCNXQZSA-N 0 1 527.577 6.572 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102870546 555100778 /nfs/dbraw/zinc/10/07/78/555100778.db2.gz RPAXCEFFCPZUKA-JMNGKNCGSA-N 0 1 597.671 6.794 50 5 KKBAMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102875235 555105328 /nfs/dbraw/zinc/10/53/28/555105328.db2.gz DSCIVNJGQHNIGS-WYOOIXGGSA-N 0 1 569.658 7.742 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000102975095 555184635 /nfs/dbraw/zinc/18/46/35/555184635.db2.gz HLVUKMXUETWAEB-GOSISDBHSA-N 0 1 539.610 5.186 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000102975092 555184672 /nfs/dbraw/zinc/18/46/72/555184672.db2.gz HLVUKMXUETWAEB-SFHVURJKSA-N 0 1 539.610 5.186 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060446 555241572 /nfs/dbraw/zinc/24/15/72/555241572.db2.gz RTWWHVYTDFRGAQ-ZYDSRVDWSA-N 0 1 625.725 7.574 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103515105 555423114 /nfs/dbraw/zinc/42/31/14/555423114.db2.gz WCAMSUCLLGQXNT-OVDFTCDZSA-N 0 1 531.524 5.044 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227076604 572149936 /nfs/dbraw/zinc/14/99/36/572149936.db2.gz SUUFERUYZMLAHJ-ZGIBFIJWSA-N 0 1 614.010 5.836 50 5 KKBAMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229911901 572169122 /nfs/dbraw/zinc/16/91/22/572169122.db2.gz UBLRONAYKDNJFH-CLWMVSBGSA-N 0 1 555.590 5.759 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000248332141 572258157 /nfs/dbraw/zinc/25/81/57/572258157.db2.gz IIGHFBBSFNYSHR-CKXMCULTSA-N 0 1 545.551 5.434 50 5 KKBAMN 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 ZINC000248339012 572258446 /nfs/dbraw/zinc/25/84/46/572258446.db2.gz SHEJUFCNSNOQPC-OXWPWTPBSA-N 0 1 611.698 7.040 50 5 KKBAMN 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 ZINC000001311091 551639624 /nfs/dbraw/zinc/63/96/24/551639624.db2.gz KSFYBRZTBGDRCL-AGKKXDHOSA-N 0 1 575.646 6.211 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000001315476 551640427 /nfs/dbraw/zinc/64/04/27/551640427.db2.gz ODVUFQBIYPEETO-NHKHRBQYSA-N 0 1 579.565 5.182 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2ccc(-c3nc(-c4ccc(I)cc4)[nH]c3-c3ccccc3)cc2)cc1 ZINC000006460672 552590238 /nfs/dbraw/zinc/59/02/38/552590238.db2.gz AZABFMDMTKTCPC-UHFFFAOYSA-N 0 1 543.364 7.591 50 5 KKBAMN CCCc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OCC ZINC000008871938 553172004 /nfs/dbraw/zinc/17/20/04/553172004.db2.gz PSIMCCXYHNUUHK-UHFFFAOYSA-N 0 1 516.959 6.078 50 5 KKBAMN C[C@H]1CCCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009013183 553199857 /nfs/dbraw/zinc/19/98/57/553199857.db2.gz SSYMYANOWROWJI-IBGZPJMESA-N 0 1 509.650 6.382 50 5 KKBAMN Cc1cccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c1 ZINC000020677497 553687755 /nfs/dbraw/zinc/68/77/55/553687755.db2.gz XXGSIXWRXSDLAM-UHFFFAOYSA-N 0 1 508.022 5.433 50 5 KKBAMN O=[N+]([O-])c1cc(CN2CCN(CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1 ZINC000023438732 553777696 /nfs/dbraw/zinc/77/76/96/553777696.db2.gz VCWSTLNUXKTNGX-UHFFFAOYSA-N 0 1 520.482 6.277 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1 ZINC000033354424 553929793 /nfs/dbraw/zinc/92/97/93/553929793.db2.gz XYVYTLOGMNLYFY-UHFFFAOYSA-N 0 1 648.697 6.748 50 5 KKBAMN CC(C)(C)c1cc2nc3[nH]c(cc3C(C)(C)C)nc3nc(cc3C(C)(C)C)nc3[nH]c(cc3C(C)(C)C)nc1n2 ZINC000033594991 553963846 /nfs/dbraw/zinc/96/38/46/553963846.db2.gz DKCJDGYFHWIGBO-UHFFFAOYSA-N 0 1 538.744 7.640 50 5 KKBAMN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097996965 554038889 /nfs/dbraw/zinc/03/88/89/554038889.db2.gz SRFGFBLZDUNENE-UHFFFAOYSA-N 0 1 579.643 6.371 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049881 554169732 /nfs/dbraw/zinc/16/97/32/554169732.db2.gz KOUNAHGNXJFINO-YADHBBJMSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049935 554170428 /nfs/dbraw/zinc/17/04/28/554170428.db2.gz OLCXXRUAXCGCML-NHCUHLMSSA-N 0 1 591.201 5.425 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050100 554172018 /nfs/dbraw/zinc/17/20/18/554172018.db2.gz HFLDKPDZOWACLC-YADHBBJMSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050101 554172027 /nfs/dbraw/zinc/17/20/27/554172027.db2.gz HFLDKPDZOWACLC-VXKWHMMOSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1cc(-c2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c(-c3ccccc3)[nH]2)ccc1OCc1ccccc1 ZINC000053335970 554341567 /nfs/dbraw/zinc/34/15/67/554341567.db2.gz LJUYEUOVWSLYEV-UHFFFAOYSA-N 0 1 553.618 8.574 50 5 KKBAMN O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 ZINC000054959648 554349987 /nfs/dbraw/zinc/34/99/87/554349987.db2.gz DAGAHKAKDJJMID-UHFFFAOYSA-N 0 1 500.477 5.068 50 5 KKBAMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-] ZINC000059651328 554418294 /nfs/dbraw/zinc/41/82/94/554418294.db2.gz FZHPXTOUGUUOLF-UHFFFAOYSA-N 0 1 549.936 5.177 50 5 KKBAMN CC(C)C(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648368 554815975 /nfs/dbraw/zinc/81/59/75/554815975.db2.gz DDISXWZZZYTVPI-FWUCURJTSA-N 0 1 537.660 8.098 50 5 KKBAMN CCCCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1C)c(C)c5CCCC)c(CCCC)c4C)c(C)c3CCCC ZINC000102408834 554923046 /nfs/dbraw/zinc/92/30/46/554923046.db2.gz KBNWAXJWLDRWQP-UHFFFAOYSA-N 0 1 590.900 11.474 50 5 KKBAMN CCCCc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1C)c(C)c5CCCC)c(CCCC)c4C)c(C)c3CCCC ZINC000102408834 554923047 /nfs/dbraw/zinc/92/30/47/554923047.db2.gz KBNWAXJWLDRWQP-UHFFFAOYSA-N 0 1 590.900 11.474 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877571 555107021 /nfs/dbraw/zinc/10/70/21/555107021.db2.gz SUUFERUYZMLAHJ-NHKHRBQYSA-N 0 1 614.010 5.836 50 5 KKBAMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103551349 555443675 /nfs/dbraw/zinc/44/36/75/555443675.db2.gz UBLRONAYKDNJFH-CDACFMRSSA-N 0 1 555.590 5.759 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103552461 555444412 /nfs/dbraw/zinc/44/44/12/555444412.db2.gz FCQOIALZWRCTEL-KVOHOPFUSA-N 0 1 585.616 5.850 50 5 KKBAMN 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 ZINC000104054140 571371894 /nfs/dbraw/zinc/37/18/94/571371894.db2.gz KSFYBRZTBGDRCL-KCIBBDPESA-N 0 1 575.646 6.211 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106015294 571410385 /nfs/dbraw/zinc/41/03/85/571410385.db2.gz NZYFSQLOPMUSLX-ZONZVBGPSA-N 0 1 553.502 5.004 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106015291 571410392 /nfs/dbraw/zinc/41/03/92/571410392.db2.gz NZYFSQLOPMUSLX-OYUWMTPXSA-N 0 1 553.502 5.004 50 5 KKBAMN O=C(c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccccc2)cc1)c1ccc(-c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 ZINC000150413117 571484507 /nfs/dbraw/zinc/48/45/07/571484507.db2.gz QFHCVCPNYLZCSF-UHFFFAOYSA-N 0 1 708.734 10.182 50 5 KKBAMN O=C(c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccccc2)cc1)c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccccc2)cc1 ZINC000150413117 571484509 /nfs/dbraw/zinc/48/45/09/571484509.db2.gz QFHCVCPNYLZCSF-UHFFFAOYSA-N 0 1 708.734 10.182 50 5 KKBAMN O=C1C(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453478 571503588 /nfs/dbraw/zinc/50/35/88/571503588.db2.gz DUTOCUBHOHBWPB-SFTDATJTSA-N 0 1 629.623 6.343 50 5 KKBAMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229873344 572163988 /nfs/dbraw/zinc/16/39/88/572163988.db2.gz ICZJZIATRJSWEA-VIJPYWPYSA-N 0 1 611.698 7.184 50 5 KKBAMN CC(C)N(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245325683 572231956 /nfs/dbraw/zinc/23/19/56/572231956.db2.gz BZFAXROOJHIOOQ-OZXSUGGESA-N 0 1 543.561 6.519 50 5 KKBAMN 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 ZINC000248294986 572257897 /nfs/dbraw/zinc/25/78/97/572257897.db2.gz WMZUMKLGYFTYLW-XTQYNZLPSA-N 0 1 535.600 5.492 50 5 KKBAMN 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 ZINC000248339015 572258411 /nfs/dbraw/zinc/25/84/11/572258411.db2.gz SHEJUFCNSNOQPC-QFOROZRWSA-N 0 1 611.698 7.040 50 5 KKBAMN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000248342417 572258522 /nfs/dbraw/zinc/25/85/22/572258522.db2.gz YEKSFGXTSXPVKO-YUAOJYLXSA-N 0 1 555.590 5.841 50 5 KKBAMN Nc1c([N+](=O)[O-])c(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000101079822 1069769786 /nfs/dbraw/zinc/76/97/86/1069769786.db2.gz RDGYSDUULHHCJZ-UHFFFAOYSA-N 0 1 524.129 5.492 50 5 KKBAMN CC(=O)Sc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000150339596 1069866507 /nfs/dbraw/zinc/86/65/07/1069866507.db2.gz HSUKLIRJHSKNFJ-UHFFFAOYSA-N 0 1 688.856 12.177 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(-c4ccc5[nH]c(-c6ccc(NC(=O)c7ccccc7[N+](=O)[O-])cc6)nc5c4)cc3[nH]2)cc1)c1ccccc1[N+](=O)[O-] ZINC000008386733 1071157255 /nfs/dbraw/zinc/15/72/55/1071157255.db2.gz XAZPHBWQVJWRMD-UHFFFAOYSA-N 0 1 714.698 8.761 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(NC(=O)c7ccccc7[N+](=O)[O-])cc6)[nH]c5c4)cc3[nH]2)cc1)c1ccccc1[N+](=O)[O-] ZINC000008386733 1071157260 /nfs/dbraw/zinc/15/72/60/1071157260.db2.gz XAZPHBWQVJWRMD-UHFFFAOYSA-N 0 1 714.698 8.761 50 5 KKBAMN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(Cl)cc1Cl ZINC000001138425 1072889247 /nfs/dbraw/zinc/88/92/47/1072889247.db2.gz QGBUHENFDOTILT-UHFFFAOYSA-N 0 1 559.225 6.026 50 5 KKBAMN O=C(c1ccco1)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002327880 552095653 /nfs/dbraw/zinc/09/56/53/552095653.db2.gz WCAMSUCLLGQXNT-ALBQUZEBSA-N 0 1 531.524 5.044 50 5 KKBAMN COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1Cl ZINC000003280145 552335638 /nfs/dbraw/zinc/33/56/38/552335638.db2.gz RVSVXRWBLHRSIO-UHFFFAOYSA-N 0 1 589.051 5.750 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 ZINC000005941401 552513998 /nfs/dbraw/zinc/51/39/98/552513998.db2.gz WPQGBFZNQLXRMV-HAVVHWLPSA-N 0 1 605.028 5.698 50 5 KKBAMN CC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c2C1 ZINC000006142497 552543928 /nfs/dbraw/zinc/54/39/28/552543928.db2.gz LUFLXRSCTRUMDK-HNNXBMFYSA-N 0 1 513.015 7.099 50 5 KKBAMN O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4nc(-c5cccc([N+](=O)[O-])c5)[nH]c4-c4ccccc4)cc3)[nH]2)c1 ZINC000006446732 552589544 /nfs/dbraw/zinc/58/95/44/552589544.db2.gz RANJOAAIEBXABI-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4nc(-c5cccc([N+](=O)[O-])c5)[nH]c4-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1 ZINC000006446732 552589547 /nfs/dbraw/zinc/58/95/47/552589547.db2.gz RANJOAAIEBXABI-UHFFFAOYSA-N 0 1 604.626 8.951 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009192336 553218814 /nfs/dbraw/zinc/21/88/14/553218814.db2.gz XOGFVUWLFDJLNB-MPFGFTFXSA-N 0 1 504.973 6.698 50 5 KKBAMN c1ccc2c(c1)-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc51)-c1ccccc1-4)c1ccccc31 ZINC000012358610 553359207 /nfs/dbraw/zinc/35/92/07/553359207.db2.gz IEQIEDJGQAUEQZ-UHFFFAOYSA-N 0 1 514.552 6.869 50 5 investigational KKBAMN O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3ccc(Br)c([N+](=O)[O-])c3)[nH]c2-c2ccccc2)cc1 ZINC000097951174 553807567 /nfs/dbraw/zinc/80/75/67/553807567.db2.gz GSUHZVPBQVSTMD-UHFFFAOYSA-N 0 1 542.364 7.452 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049884 554169841 /nfs/dbraw/zinc/16/98/41/554169841.db2.gz KOUNAHGNXJFINO-FCHUYYIVSA-N 0 1 570.783 5.080 50 5 KKBAMN Cn1cnnc1Sc1ccc([C@H]2NC[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356861 554344958 /nfs/dbraw/zinc/34/49/58/554344958.db2.gz AVDHCTSNRUJZTD-MHECFPHRSA-N 0 1 551.459 6.487 50 5 KKBAMN c1cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc(n1)c(-c1ccncc1)c1ccc([nH]1)c2-c1ccncc1 ZINC000100425814 554387297 /nfs/dbraw/zinc/38/72/97/554387297.db2.gz JDYAHFKHYRTJHC-UHFFFAOYSA-N 0 1 616.728 10.328 50 5 KKBAMN O=[N+]([O-])c1cccc(-c2cc(C3CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n[nH]2)c1 ZINC000100920065 554521075 /nfs/dbraw/zinc/52/10/75/554521075.db2.gz NBLSSIVINCJRBG-UHFFFAOYSA-N 0 1 506.397 5.204 50 5 KKBAMN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000101208986 554678048 /nfs/dbraw/zinc/67/80/48/554678048.db2.gz IIGHFBBSFNYSHR-QODLHPCFSA-N 0 1 545.551 5.434 50 5 KKBAMN Cc1ccc2oc3cc(NCCCN4CCN(Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000102481418 554937010 /nfs/dbraw/zinc/93/70/10/554937010.db2.gz YZIHHGVEYVMPDO-UHFFFAOYSA-N 0 1 558.682 5.869 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896316 555135957 /nfs/dbraw/zinc/13/59/57/555135957.db2.gz LBNYTRPIGAZBEM-NHKHRBQYSA-N 0 1 579.565 5.182 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103552448 555444429 /nfs/dbraw/zinc/44/44/29/555444429.db2.gz FCQOIALZWRCTEL-IEMSDXTESA-N 0 1 585.616 5.850 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106020943 571410914 /nfs/dbraw/zinc/41/09/14/571410914.db2.gz LBNYTRPIGAZBEM-MPFGFTFXSA-N 0 1 579.565 5.182 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(Oc3ccc(-c4nc(-c5ccccc5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150346571 571460629 /nfs/dbraw/zinc/46/06/29/571460629.db2.gz GRFXFTDLIUPUHY-UHFFFAOYSA-N 0 1 696.723 10.744 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(Oc3ccc(-c4[nH]c(-c5ccccc5)nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150346571 571460630 /nfs/dbraw/zinc/46/06/30/571460630.db2.gz GRFXFTDLIUPUHY-UHFFFAOYSA-N 0 1 696.723 10.744 50 5 KKBAMN c1csc(-c2c3ccc(n3)c(-c3cccs3)c3ccc([nH]3)c(-c3cccs3)c3ccc(n3)c(-c3cccs3)c3ccc2[nH]3)c1 ZINC000150350105 571461772 /nfs/dbraw/zinc/46/17/72/571461772.db2.gz QTBZIEZZDWDDFD-UHFFFAOYSA-N 0 1 638.868 11.784 50 5 KKBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229843957 572161072 /nfs/dbraw/zinc/16/10/72/572161072.db2.gz ARFPDNHPVKDBPQ-KCIBBDPESA-N 0 1 541.563 5.451 50 5 KKBAMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229873369 572163880 /nfs/dbraw/zinc/16/38/80/572163880.db2.gz PSQFWVFXXVDHGV-CILKRHGOSA-N 0 1 541.563 5.451 50 5 KKBAMN 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 ZINC000229930968 572170841 /nfs/dbraw/zinc/17/08/41/572170841.db2.gz WKIVEZKDGCBOBQ-BEJGJRQXSA-N 0 1 597.671 6.649 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000230005755 572177610 /nfs/dbraw/zinc/17/76/10/572177610.db2.gz JWHXOMINVDSPGA-ZGIBFIJWSA-N 0 1 539.418 7.351 50 5 KKBAMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248130308 572254591 /nfs/dbraw/zinc/25/45/91/572254591.db2.gz KHCVIOANXKIKGD-IANDGLOUSA-N 0 1 571.589 5.460 50 5 KKBAMN 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 ZINC000253487469 572290538 /nfs/dbraw/zinc/29/05/38/572290538.db2.gz KSFYBRZTBGDRCL-UODPJZIASA-N 0 1 575.646 6.211 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002024722 551736444 /nfs/dbraw/zinc/73/64/44/551736444.db2.gz NDMZMKCQPJJXBD-UHFFFAOYSA-N 0 1 522.477 5.551 50 5 KKBAMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000006445406 552587858 /nfs/dbraw/zinc/58/78/58/552587858.db2.gz BPERJFCAQODQKA-UHFFFAOYSA-N 0 1 522.477 5.551 50 5 KKBAMN CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)[C@@H]1c1ccccc1 ZINC000008680025 553112028 /nfs/dbraw/zinc/11/20/28/553112028.db2.gz OWZAHLFMWUAULW-SQJMNOBHSA-N 0 1 535.354 5.201 50 5 KKBAMN Cc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OC(C)C ZINC000008871914 553171757 /nfs/dbraw/zinc/17/17/57/553171757.db2.gz QMPYKSAFXAYTIH-UHFFFAOYSA-N 0 1 502.932 5.822 50 5 KKBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000012497113 553381884 /nfs/dbraw/zinc/38/18/84/553381884.db2.gz CDTQWXQGELKRAY-UHFFFAOYSA-N 0 1 525.587 5.039 50 5 KKBAMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1c2ccccc2Sc2ccccc21 ZINC000012564517 553396224 /nfs/dbraw/zinc/39/62/24/553396224.db2.gz PUQBXXAZALMQCN-UHFFFAOYSA-N 0 1 503.561 5.839 50 5 KKBAMN Cc1ccc(NC(=O)c2ccc(NCCCN3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000020677530 553687658 /nfs/dbraw/zinc/68/76/58/553687658.db2.gz MPDNCQSXDYZGBS-UHFFFAOYSA-N 0 1 522.049 5.742 50 5 KKBAMN CCCCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523023 553829889 /nfs/dbraw/zinc/82/98/89/553829889.db2.gz LEWVALIQIWRJGE-ZEQRLZLVSA-N 0 1 519.941 5.180 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050032 554171377 /nfs/dbraw/zinc/17/13/77/554171377.db2.gz CIKCSRCSDVAMRD-VXKWHMMOSA-N 0 1 615.234 5.190 50 5 KKBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515030 554402063 /nfs/dbraw/zinc/40/20/63/554402063.db2.gz PEPWIGNJMMPUFF-YADHBBJMSA-N 0 1 570.783 5.080 50 5 KKBAMN Cc1cc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)ccc1Br ZINC000059523143 554404237 /nfs/dbraw/zinc/40/42/37/554404237.db2.gz WRCXULXDBPGGAV-RTWAWAEBSA-N 0 1 585.208 5.181 50 5 KKBAMN Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000100585917 554426657 /nfs/dbraw/zinc/42/66/57/554426657.db2.gz OFSBZXROHXGSFB-SFTDATJTSA-N 0 1 540.757 5.072 50 5 KKBAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000101032443 554565136 /nfs/dbraw/zinc/56/51/36/554565136.db2.gz TVASXERHBKFNFO-UHFFFAOYSA-N 0 1 550.679 5.311 50 5 KKBAMN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285240 554705709 /nfs/dbraw/zinc/70/57/09/554705709.db2.gz OPRLUGRJYOCIEP-VWLOTQADSA-N 0 1 527.606 5.998 50 5 KKBAMN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(O)nn4C3CCCCCCC3)c(=O)n(C)c2c1 ZINC000101409917 554763356 /nfs/dbraw/zinc/76/33/56/554763356.db2.gz DKWURTXDXHMERQ-UHFFFAOYSA-N 0 1 538.604 6.555 50 5 KKBAMN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420740 554767079 /nfs/dbraw/zinc/76/70/79/554767079.db2.gz KPSKIVXMDNISPX-SMSORMJASA-N 0 1 509.606 7.462 50 5 KKBAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739773 555028642 /nfs/dbraw/zinc/02/86/42/555028642.db2.gz JWHXOMINVDSPGA-YTCPBCGMSA-N 0 1 539.418 7.351 50 5 KKBAMN 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 ZINC000102899265 555138829 /nfs/dbraw/zinc/13/88/29/555138829.db2.gz KSFYBRZTBGDRCL-UUQNIDNHSA-N 0 1 575.646 6.211 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332732 555359677 /nfs/dbraw/zinc/35/96/77/555359677.db2.gz XNSAOEIVFPMTFN-CUTZTJRCSA-N 0 1 583.644 6.403 50 5 KKBAMN CC(C)(C)c1ccc2[nH]c3c(cc(NCCCN4CCN(Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000103558672 555447233 /nfs/dbraw/zinc/44/72/33/555447233.db2.gz JCGLUMLTQMVJMB-UHFFFAOYSA-N 0 1 600.763 6.858 50 5 KKBAMN c1cc2nc1c(-c1ccccn1)c1ccc([nH]1)c(-c1ccccn1)c1ccc(n1)c(-c1ccccn1)c1ccc([nH]1)c2-c1ccccn1 ZINC000077319432 571361009 /nfs/dbraw/zinc/36/10/09/571361009.db2.gz SBTXZBOBSRZUPE-UHFFFAOYSA-N 0 1 618.704 9.118 50 5 in-vitro KKBAMN 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 ZINC000229872940 572163751 /nfs/dbraw/zinc/16/37/51/572163751.db2.gz WKIVEZKDGCBOBQ-CSSWAUQYSA-N 0 1 597.671 6.649 50 5 KKBAMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248168471 572256280 /nfs/dbraw/zinc/25/62/80/572256280.db2.gz UBLRONAYKDNJFH-IANDGLOUSA-N 0 1 555.590 5.759 50 5 KKBAMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248176581 572256330 /nfs/dbraw/zinc/25/63/30/572256330.db2.gz ZJYJLYAGGWEYIV-DDWAFBAVSA-N 0 1 569.617 6.149 50 5 KKBAMN 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 ZINC000248201768 572256658 /nfs/dbraw/zinc/25/66/58/572256658.db2.gz WKIVEZKDGCBOBQ-DQGIEBHESA-N 0 1 597.671 6.649 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248338520 572258416 /nfs/dbraw/zinc/25/84/16/572258416.db2.gz RPAXCEFFCPZUKA-DQGIEBHESA-N 0 1 597.671 6.794 50 5 KKBAMN CCC(C)(C)[C@@H]1CC[C@]2(N3CCOCC3)Oc3cc4ccccc4c(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3[C@@H]2C1 ZINC000100570132 1069762516 /nfs/dbraw/zinc/76/25/16/1069762516.db2.gz XHWQZMMOCBYBMU-YNSKKZRUSA-N 0 1 579.719 6.290 50 5 KKBAMN Clc1c2ccccc2c(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)c2ccccc12 ZINC000008743643 553133873 /nfs/dbraw/zinc/13/38/73/553133873.db2.gz PTNAJCHYSNTFLM-UHFFFAOYSA-N 0 1 523.035 10.163 50 5 KKBAMN COc1ccccc1Nc1c2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2nc2c1CCCC2 ZINC000020105303 553689360 /nfs/dbraw/zinc/68/93/60/553689360.db2.gz FLWCHBAEWNWPBK-UHFFFAOYSA-N 0 1 502.958 6.680 50 5 KKBAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000097995670 554036825 /nfs/dbraw/zinc/03/68/25/554036825.db2.gz SSTVHCNXKXWZLR-UHFFFAOYSA-N 0 1 554.603 5.606 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049936 554170418 /nfs/dbraw/zinc/17/04/18/554170418.db2.gz OLCXXRUAXCGCML-LEWJYISDSA-N 0 1 591.201 5.425 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049934 554170472 /nfs/dbraw/zinc/17/04/72/554170472.db2.gz OLCXXRUAXCGCML-SFTDATJTSA-N 0 1 591.201 5.425 50 5 KKBAMN COc1ccc(Br)cc1[C@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049994 554171022 /nfs/dbraw/zinc/17/10/22/554171022.db2.gz KNZABRBTVXEQDG-FCHUYYIVSA-N 0 1 570.783 5.080 50 5 KKBAMN COc1ccc(Br)cc1[C@@H]1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050075 554171680 /nfs/dbraw/zinc/17/16/80/554171680.db2.gz FRHOXTYGBAFIBA-YADHBBJMSA-N 0 1 570.783 5.080 50 5 KKBAMN CCCCOc1ccc([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050056 554171770 /nfs/dbraw/zinc/17/17/70/554171770.db2.gz HUVNXLBAVAQCIH-ZEQRLZLVSA-N 0 1 564.392 5.289 50 5 KKBAMN Cc1ccc(Sc2ccc([C@@H]3NC[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356563 554344969 /nfs/dbraw/zinc/34/49/69/554344969.db2.gz JPBHRXMBDJBGIA-IADCTJSHSA-N 0 1 526.061 8.014 50 5 KKBAMN O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1)Nc1ccccc1C(F)(F)F ZINC000100816908 554476967 /nfs/dbraw/zinc/47/69/67/554476967.db2.gz CKYJFQWKIWQTHY-UHFFFAOYSA-N 0 1 517.898 5.102 50 5 KKBAMN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CCN(Cc4ccccc4)CC3)c12 ZINC000101027837 554564388 /nfs/dbraw/zinc/56/43/88/554564388.db2.gz VGEDOBUAPWGZKR-UHFFFAOYSA-N 0 1 544.655 5.561 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871708 555102447 /nfs/dbraw/zinc/10/24/47/555102447.db2.gz NZYFSQLOPMUSLX-PFBJBMPXSA-N 0 1 553.502 5.004 50 5 KKBAMN O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871716 555102712 /nfs/dbraw/zinc/10/27/12/555102712.db2.gz NZYFSQLOPMUSLX-VJGNERBWSA-N 0 1 553.502 5.004 50 5 KKBAMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2c3ccccc3C(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000103004639 555202789 /nfs/dbraw/zinc/20/27/89/555202789.db2.gz XAFDGCPWXIDJEP-NLRVBDNBSA-N 0 1 613.652 5.166 50 5 KKBAMN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000103083440 555262425 /nfs/dbraw/zinc/26/24/25/555262425.db2.gz KIGZFOACEYQRLO-ICFOKQHNSA-N 0 1 527.558 5.195 50 5 KKBAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106016293 571410577 /nfs/dbraw/zinc/41/05/77/571410577.db2.gz SUUFERUYZMLAHJ-MPFGFTFXSA-N 0 1 614.010 5.836 50 5 KKBAMN O=[N+]([O-])c1ccc(-c2c3ccc(n3)c(-c3ccc([N+](=O)[O-])cc3)c3ccc([nH]3)c(-c3ccc([N+](=O)[O-])cc3)c3ccc([nH]3)c3ccc2[nH]3)cc1 ZINC000150339452 571457429 /nfs/dbraw/zinc/45/74/29/571457429.db2.gz YFPJYBRBJOHNHS-UHFFFAOYSA-N 0 1 661.634 9.529 50 5 KKBAMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610686 572156467 /nfs/dbraw/zinc/15/64/67/572156467.db2.gz XNSAOEIVFPMTFN-NLVFCZGTSA-N 0 1 583.644 6.403 50 5 KKBAMN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229931888 572170892 /nfs/dbraw/zinc/17/08/92/572170892.db2.gz PSQFWVFXXVDHGV-KCIBBDPESA-N 0 1 541.563 5.451 50 5 KKBAMN