smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370251 1071307346 /nfs/dbraw/zinc/30/73/46/1071307346.db2.gz HPEVXTCHWZUTIR-LRXFEKEMSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370251 1071307359 /nfs/dbraw/zinc/30/73/59/1071307359.db2.gz HPEVXTCHWZUTIR-LRXFEKEMSA-N 1 2 599.643 6.364 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103519773 1071308000 /nfs/dbraw/zinc/30/80/00/1071308000.db2.gz QLVSTNCGMUSMBH-QSNJERLUSA-N 1 2 547.592 5.638 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103519773 1071308020 /nfs/dbraw/zinc/30/80/20/1071308020.db2.gz QLVSTNCGMUSMBH-QSNJERLUSA-N 1 2 547.592 5.638 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000102370369 554916158 /nfs/dbraw/zinc/91/61/58/554916158.db2.gz NNMUSNAJXQOONC-XMFJDCMESA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000102370369 554916160 /nfs/dbraw/zinc/91/61/60/554916160.db2.gz NNMUSNAJXQOONC-XMFJDCMESA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000102370337 554916291 /nfs/dbraw/zinc/91/62/91/554916291.db2.gz OSKNEXCNOWJMKO-XMFJDCMESA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000102370337 554916294 /nfs/dbraw/zinc/91/62/94/554916294.db2.gz OSKNEXCNOWJMKO-XMFJDCMESA-N 1 2 599.643 6.364 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103530486 555430733 /nfs/dbraw/zinc/43/07/33/555430733.db2.gz CZIWASWPOFICDG-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103530486 555430735 /nfs/dbraw/zinc/43/07/35/555430735.db2.gz CZIWASWPOFICDG-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103531268 555431521 /nfs/dbraw/zinc/43/15/21/555431521.db2.gz YYPROOUPLMEMIX-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103531268 555431525 /nfs/dbraw/zinc/43/15/25/555431525.db2.gz YYPROOUPLMEMIX-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000103537187 555436639 /nfs/dbraw/zinc/43/66/39/555436639.db2.gz LFXOAIZPQLAAIT-NIKYWZLZSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000103537187 555436642 /nfs/dbraw/zinc/43/66/42/555436642.db2.gz LFXOAIZPQLAAIT-NIKYWZLZSA-N 1 2 555.590 5.885 40 5 KKBBLO O=[N+]([O-])c1cc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(-c2ccccc2)n1Cc1ccccc1 ZINC000103763833 555472217 /nfs/dbraw/zinc/47/22/17/555472217.db2.gz KDODZDKSCSJCTD-HKBQPEDESA-N 1 2 611.691 6.852 40 5 KKBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104057008 571371946 /nfs/dbraw/zinc/37/19/46/571371946.db2.gz FNXRVTBRAAEYRE-CJRSTVEYSA-N 1 2 549.370 5.056 40 5 KKBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104057008 571371947 /nfs/dbraw/zinc/37/19/47/571371947.db2.gz FNXRVTBRAAEYRE-CJRSTVEYSA-N 1 2 549.370 5.056 40 5 KKBBLO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000104118965 571374274 /nfs/dbraw/zinc/37/42/74/571374274.db2.gz CHZRWCNJNSGYPL-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000104118965 571374275 /nfs/dbraw/zinc/37/42/75/571374275.db2.gz CHZRWCNJNSGYPL-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105314047 571398287 /nfs/dbraw/zinc/39/82/87/571398287.db2.gz BBFYVPGUTSKGBP-UHFFFAOYSA-N 1 2 531.642 5.227 40 5 KKBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261365831 572108624 /nfs/dbraw/zinc/10/86/24/572108624.db2.gz VOLVXIHTZCHPJC-SANMLTNESA-O 1 2 532.602 5.419 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565316 572252499 /nfs/dbraw/zinc/25/24/99/572252499.db2.gz BQOLTLCPUDGQQY-ZAZCVSCESA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565316 572252500 /nfs/dbraw/zinc/25/25/00/572252500.db2.gz BQOLTLCPUDGQQY-ZAZCVSCESA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000408566756 572254044 /nfs/dbraw/zinc/25/40/44/572254044.db2.gz GASNKEIYFZPSKS-XUCOSSOOSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567682 572254434 /nfs/dbraw/zinc/25/44/34/572254434.db2.gz QYOQRSDLTHICLL-ZAZCVSCESA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567682 572254436 /nfs/dbraw/zinc/25/44/36/572254436.db2.gz QYOQRSDLTHICLL-ZAZCVSCESA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567785 572254585 /nfs/dbraw/zinc/25/45/85/572254585.db2.gz HJEXGBMVYLBTOT-ZAZCVSCESA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567785 572254587 /nfs/dbraw/zinc/25/45/87/572254587.db2.gz HJEXGBMVYLBTOT-ZAZCVSCESA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567776 572254617 /nfs/dbraw/zinc/25/46/17/572254617.db2.gz HJEXGBMVYLBTOT-ACUUJPJHSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567776 572254619 /nfs/dbraw/zinc/25/46/19/572254619.db2.gz HJEXGBMVYLBTOT-ACUUJPJHSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408568713 572255169 /nfs/dbraw/zinc/25/51/69/572255169.db2.gz ILBJJWBENOASTL-VFDLGOFSSA-N 1 2 621.315 6.302 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408574440 572259580 /nfs/dbraw/zinc/25/95/80/572259580.db2.gz UVGZCQFDJLRGLE-DCNYXLTISA-N 1 2 607.288 5.912 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000408577118 572261768 /nfs/dbraw/zinc/26/17/68/572261768.db2.gz YOJNUSOSRIKGCH-RRHKGSKTSA-N 1 2 528.392 5.149 40 5 KKBBLO CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@H](CCC(=O)OC)[C@@H]3C ZINC000005439067 552502323 /nfs/dbraw/zinc/50/23/23/552502323.db2.gz RYLBYBPLWNFWPG-PGRDOPGGSA-N 1 2 548.687 7.302 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000059331868 554391968 /nfs/dbraw/zinc/39/19/68/554391968.db2.gz AWOAOWFMJNCAQG-UHFFFAOYSA-N 1 2 527.629 5.644 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589811 554801897 /nfs/dbraw/zinc/80/18/97/554801897.db2.gz KHCJVOYEERZCRS-MIARMAKKSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589811 554801900 /nfs/dbraw/zinc/80/19/00/554801900.db2.gz KHCJVOYEERZCRS-MIARMAKKSA-N 1 2 599.599 5.502 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103520516 555425724 /nfs/dbraw/zinc/42/57/24/555425724.db2.gz UJXJYYUZGWGZMW-NGTMZHBCSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103520516 555425729 /nfs/dbraw/zinc/42/57/29/555425729.db2.gz UJXJYYUZGWGZMW-NGTMZHBCSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103527153 555429066 /nfs/dbraw/zinc/42/90/66/555429066.db2.gz AFMJNMFGJOBXNT-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103527153 555429067 /nfs/dbraw/zinc/42/90/67/555429067.db2.gz AFMJNMFGJOBXNT-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103529150 555429682 /nfs/dbraw/zinc/42/96/82/555429682.db2.gz HJDDQLIAYWPZHU-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103529150 555429684 /nfs/dbraw/zinc/42/96/84/555429684.db2.gz HJDDQLIAYWPZHU-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103529088 555429711 /nfs/dbraw/zinc/42/97/11/555429711.db2.gz KYSWBXRMYWBYRO-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103529088 555429713 /nfs/dbraw/zinc/42/97/13/555429713.db2.gz KYSWBXRMYWBYRO-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000103533406 555433727 /nfs/dbraw/zinc/43/37/27/555433727.db2.gz ZYXGEGNZIYMEEU-GCZHVTBPSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000103533406 555433728 /nfs/dbraw/zinc/43/37/28/555433728.db2.gz ZYXGEGNZIYMEEU-GCZHVTBPSA-N 1 2 555.590 5.885 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(OC)cc5[N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000104329832 571379242 /nfs/dbraw/zinc/37/92/42/571379242.db2.gz UUVOJEONISZFDI-UHFFFAOYSA-N 1 2 554.607 6.313 40 5 KKBBLO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000107575379 571420262 /nfs/dbraw/zinc/42/02/62/571420262.db2.gz ABWYZHJEZRPVSP-UHFFFAOYSA-N 1 2 610.523 6.611 40 5 KKBBLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224781235 571616449 /nfs/dbraw/zinc/61/64/49/571616449.db2.gz XVESCZRPHVNMAD-JSOSNVBQSA-N 1 2 592.750 7.175 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408565420 572252660 /nfs/dbraw/zinc/25/26/60/572252660.db2.gz BVLZZFZKYOSOIX-BABFKJTQSA-N 1 2 525.964 5.025 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408567078 572254186 /nfs/dbraw/zinc/25/41/86/572254186.db2.gz GICOJMHILWJYOY-BABFKJTQSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567273 572254277 /nfs/dbraw/zinc/25/42/77/572254277.db2.gz QSLAEPBAOGXIEP-FMKKUFMPSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408567273 572254278 /nfs/dbraw/zinc/25/42/78/572254278.db2.gz QSLAEPBAOGXIEP-FMKKUFMPSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408568712 572255193 /nfs/dbraw/zinc/25/51/93/572255193.db2.gz ILBJJWBENOASTL-DIQBVPKUSA-N 1 2 621.315 6.302 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000408568795 572255332 /nfs/dbraw/zinc/25/53/32/572255332.db2.gz UPPGNJFRJGZCEK-KIHBTMOLSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573076 572258627 /nfs/dbraw/zinc/25/86/27/572258627.db2.gz SKIQGGDNTZGAFE-VIQOPKQKSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573076 572258628 /nfs/dbraw/zinc/25/86/28/572258628.db2.gz SKIQGGDNTZGAFE-VIQOPKQKSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000408576154 572261059 /nfs/dbraw/zinc/26/10/59/572261059.db2.gz XKADSZPGXYRVOI-ZAZCVSCESA-N 1 2 577.262 5.903 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408577764 572262348 /nfs/dbraw/zinc/26/23/48/572262348.db2.gz ZUGCMDCFXDZTMX-AHIAXLNJSA-N 1 2 621.315 6.302 40 5 KKBBLO CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@H](CCC(=O)OC)[C@H]3C ZINC000005273583 552496080 /nfs/dbraw/zinc/49/60/80/552496080.db2.gz RYLBYBPLWNFWPG-XMSQKQJNSA-N 1 2 548.687 7.302 40 5 KKBBLO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103529370 555429998 /nfs/dbraw/zinc/42/99/98/555429998.db2.gz FKWLUXZNSYSCKD-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103529370 555430001 /nfs/dbraw/zinc/43/00/01/555430001.db2.gz FKWLUXZNSYSCKD-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000103546100 555440593 /nfs/dbraw/zinc/44/05/93/555440593.db2.gz DFNKYXKIQZXVOQ-DTQAZKPQSA-N 1 2 550.619 6.704 40 5 KKBBLO O=[N+]([O-])c1cc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000103763805 555472122 /nfs/dbraw/zinc/47/21/22/555472122.db2.gz XKLNLHLFTPOXHM-PMERELPUSA-N 1 2 597.664 6.792 40 5 KKBBLO Cn1c(Sc2ccc([C@H](Nc3cccc[nH+]3)n3nnc4ccccc43)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000103763819 555472205 /nfs/dbraw/zinc/47/22/05/555472205.db2.gz GTUNMRJAEAXUDC-RUZDIDTESA-N 1 2 535.593 5.340 40 5 KKBBLO CC1CCN(c2ccc(C(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5Cl)CC4)c(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000104098554 571373751 /nfs/dbraw/zinc/37/37/51/571373751.db2.gz YDHXMYJDVGUXHR-UHFFFAOYSA-N 1 2 582.532 6.712 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)c(C)c1 ZINC000105314052 571398234 /nfs/dbraw/zinc/39/82/34/571398234.db2.gz NRERHCUEMDZNNL-UHFFFAOYSA-N 1 2 531.642 5.227 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408565417 572252558 /nfs/dbraw/zinc/25/25/58/572252558.db2.gz BVLZZFZKYOSOIX-AJZQZXEDSA-N 1 2 525.964 5.025 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000408565375 572252669 /nfs/dbraw/zinc/25/26/69/572252669.db2.gz JZOBSECKBNTFIC-LBEGXTCUSA-N 1 2 516.356 5.280 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Br)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566286 572253608 /nfs/dbraw/zinc/25/36/08/572253608.db2.gz NKVDPPNHLGEYEW-YUHKXCSQSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Br)cc1)[C@H]1CCC[N@H+]12 ZINC000408566286 572253610 /nfs/dbraw/zinc/25/36/10/572253610.db2.gz NKVDPPNHLGEYEW-YUHKXCSQSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Br)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566282 572253628 /nfs/dbraw/zinc/25/36/28/572253628.db2.gz NKVDPPNHLGEYEW-TUPPOGIXSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Br)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566282 572253630 /nfs/dbraw/zinc/25/36/30/572253630.db2.gz NKVDPPNHLGEYEW-TUPPOGIXSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566339 572253677 /nfs/dbraw/zinc/25/36/77/572253677.db2.gz NNYFBZOOFHUSCU-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408566339 572253679 /nfs/dbraw/zinc/25/36/79/572253679.db2.gz NNYFBZOOFHUSCU-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566339 572253680 /nfs/dbraw/zinc/25/36/80/572253680.db2.gz NNYFBZOOFHUSCU-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408566339 572253681 /nfs/dbraw/zinc/25/36/81/572253681.db2.gz NNYFBZOOFHUSCU-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000408566752 572253975 /nfs/dbraw/zinc/25/39/75/572253975.db2.gz GASNKEIYFZPSKS-RTFLAGNKSA-N 1 2 542.817 5.250 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568602 572255034 /nfs/dbraw/zinc/25/50/34/572255034.db2.gz ICAGWOBFPGXCLA-DMDPESAISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408568602 572255035 /nfs/dbraw/zinc/25/50/35/572255035.db2.gz ICAGWOBFPGXCLA-DMDPESAISA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408568702 572255163 /nfs/dbraw/zinc/25/51/63/572255163.db2.gz IJLHICBSVFOECA-LCILEWSWSA-N 1 2 572.843 5.258 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408570560 572256455 /nfs/dbraw/zinc/25/64/55/572256455.db2.gz LJJNFNWGBOBUBL-VFICKSILSA-N 1 2 586.870 5.648 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573074 572258634 /nfs/dbraw/zinc/25/86/34/572258634.db2.gz SKIQGGDNTZGAFE-RTFLAGNKSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573074 572258635 /nfs/dbraw/zinc/25/86/35/572258635.db2.gz SKIQGGDNTZGAFE-RTFLAGNKSA-N 1 2 542.817 5.250 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000408577103 572261797 /nfs/dbraw/zinc/26/17/97/572261797.db2.gz YOJNUSOSRIKGCH-BWBSTZKSSA-N 1 2 528.392 5.149 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408577765 572262312 /nfs/dbraw/zinc/26/23/12/572262312.db2.gz ZUGCMDCFXDZTMX-DIQBVPKUSA-N 1 2 621.315 6.302 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103534141 555434398 /nfs/dbraw/zinc/43/43/98/555434398.db2.gz UYWKKVIQGBEANC-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103534141 555434401 /nfs/dbraw/zinc/43/44/01/555434401.db2.gz UYWKKVIQGBEANC-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224781189 571616473 /nfs/dbraw/zinc/61/64/73/571616473.db2.gz XVESCZRPHVNMAD-FIRIVFDPSA-N 1 2 592.750 7.175 40 5 KKBBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261366138 572109203 /nfs/dbraw/zinc/10/92/03/572109203.db2.gz XOLVJXSWSMPLLN-MUUNZHRXSA-O 1 2 560.656 6.199 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408563814 572249830 /nfs/dbraw/zinc/24/98/30/572249830.db2.gz AXISQPVHCFXRBU-OWAPCWAPSA-N 1 2 566.452 5.303 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408564386 572250368 /nfs/dbraw/zinc/25/03/68/572250368.db2.gz CMCHXCHQZOMPNL-LBEGXTCUSA-N 1 2 532.811 5.794 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565170 572251811 /nfs/dbraw/zinc/25/18/11/572251811.db2.gz IKPQXBKVAKGTJZ-XQYAGUJKSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408565170 572251814 /nfs/dbraw/zinc/25/18/14/572251814.db2.gz IKPQXBKVAKGTJZ-XQYAGUJKSA-N 1 2 528.392 5.149 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565314 572252376 /nfs/dbraw/zinc/25/23/76/572252376.db2.gz BQOLTLCPUDGQQY-NJLXRYBVSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565314 572252380 /nfs/dbraw/zinc/25/23/80/572252380.db2.gz BQOLTLCPUDGQQY-NJLXRYBVSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567279 572254362 /nfs/dbraw/zinc/25/43/62/572254362.db2.gz QSLAEPBAOGXIEP-NTNMMNSMSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408567279 572254363 /nfs/dbraw/zinc/25/43/63/572254363.db2.gz QSLAEPBAOGXIEP-NTNMMNSMSA-N 1 2 523.589 5.386 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567675 572254388 /nfs/dbraw/zinc/25/43/88/572254388.db2.gz QYOQRSDLTHICLL-JFDTUHHPSA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567675 572254390 /nfs/dbraw/zinc/25/43/90/572254390.db2.gz QYOQRSDLTHICLL-JFDTUHHPSA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567783 572254526 /nfs/dbraw/zinc/25/45/26/572254526.db2.gz HJEXGBMVYLBTOT-NJLXRYBVSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567783 572254527 /nfs/dbraw/zinc/25/45/27/572254527.db2.gz HJEXGBMVYLBTOT-NJLXRYBVSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408568067 572254668 /nfs/dbraw/zinc/25/46/68/572254668.db2.gz HNADXTQXHSLVKU-BABFKJTQSA-N 1 2 586.870 5.648 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000408568798 572255307 /nfs/dbraw/zinc/25/53/07/572255307.db2.gz UPPGNJFRJGZCEK-LBEGXTCUSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000408570050 572256133 /nfs/dbraw/zinc/25/61/33/572256133.db2.gz YGBLYMLQUINLQJ-GVPYKBAUSA-N 1 2 516.356 5.280 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc2ccccc21 ZINC000408569999 572256156 /nfs/dbraw/zinc/25/61/56/572256156.db2.gz KNBSEPOJTMBPGN-YFVDRESESA-N 1 2 588.458 5.758 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000408570052 572256202 /nfs/dbraw/zinc/25/62/02/572256202.db2.gz YGBLYMLQUINLQJ-KIHBTMOLSA-N 1 2 516.356 5.280 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc2ccccc21 ZINC000408569995 572256209 /nfs/dbraw/zinc/25/62/09/572256209.db2.gz KNBSEPOJTMBPGN-KIKXPBQXSA-N 1 2 588.458 5.758 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408570027 572256213 /nfs/dbraw/zinc/25/62/13/572256213.db2.gz YEYRQNGQDMWVJL-AKTOALFRSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@H+]12 ZINC000408570027 572256214 /nfs/dbraw/zinc/25/62/14/572256214.db2.gz YEYRQNGQDMWVJL-AKTOALFRSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408570027 572256215 /nfs/dbraw/zinc/25/62/15/572256215.db2.gz YEYRQNGQDMWVJL-AKTOALFRSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@H+]12 ZINC000408570027 572256216 /nfs/dbraw/zinc/25/62/16/572256216.db2.gz YEYRQNGQDMWVJL-AKTOALFRSA-N 1 2 505.574 5.473 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572677 572257972 /nfs/dbraw/zinc/25/79/72/572257972.db2.gz RSMTWMPFNVBHMH-QWGAXZCXSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572677 572257973 /nfs/dbraw/zinc/25/79/73/572257973.db2.gz RSMTWMPFNVBHMH-QWGAXZCXSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408574530 572259716 /nfs/dbraw/zinc/25/97/16/572259716.db2.gz VCYICMVWQYHCNA-BABFKJTQSA-N 1 2 570.415 5.134 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103534404 1071308857 /nfs/dbraw/zinc/30/88/57/1071308857.db2.gz HZJJTVSUAGHUPD-QSNJERLUSA-N 1 2 547.592 5.638 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103534404 1071308871 /nfs/dbraw/zinc/30/88/71/1071308871.db2.gz HZJJTVSUAGHUPD-QSNJERLUSA-N 1 2 547.592 5.638 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000101064308 554571247 /nfs/dbraw/zinc/57/12/47/554571247.db2.gz OYDUHNVBJBYTNM-DZDVJMQSSA-N 1 2 620.459 6.339 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000101064308 554571249 /nfs/dbraw/zinc/57/12/49/554571249.db2.gz OYDUHNVBJBYTNM-DZDVJMQSSA-N 1 2 620.459 6.339 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101589847 554801944 /nfs/dbraw/zinc/80/19/44/554801944.db2.gz XIRUWOOZGAGXCD-MIARMAKKSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101589847 554801946 /nfs/dbraw/zinc/80/19/46/554801946.db2.gz XIRUWOOZGAGXCD-MIARMAKKSA-N 1 2 599.599 5.502 40 5 KKBBLO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000103537180 555436277 /nfs/dbraw/zinc/43/62/77/555436277.db2.gz LFXOAIZPQLAAIT-YCHSVXFSSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000103537180 555436281 /nfs/dbraw/zinc/43/62/81/555436281.db2.gz LFXOAIZPQLAAIT-YCHSVXFSSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000103537173 555436356 /nfs/dbraw/zinc/43/63/56/555436356.db2.gz LFXOAIZPQLAAIT-GCZHVTBPSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000103537173 555436362 /nfs/dbraw/zinc/43/63/62/555436362.db2.gz LFXOAIZPQLAAIT-GCZHVTBPSA-N 1 2 555.590 5.885 40 5 KKBBLO O=[N+]([O-])c1cc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(Cc2ccccc2)n1-c1ccccc1 ZINC000103763828 555472134 /nfs/dbraw/zinc/47/21/34/555472134.db2.gz ADKAWDYNFPHBOF-JGCGQSQUSA-N 1 2 611.691 6.716 40 5 KKBBLO COc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104118972 571374304 /nfs/dbraw/zinc/37/43/04/571374304.db2.gz CHZRWCNJNSGYPL-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104118972 571374305 /nfs/dbraw/zinc/37/43/05/571374305.db2.gz CHZRWCNJNSGYPL-NIKYWZLZSA-N 1 2 571.589 5.585 40 5 KKBBLO CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000105026077 571389905 /nfs/dbraw/zinc/38/99/05/571389905.db2.gz GLFKZKLAPGHTDG-UHFFFAOYSA-N 1 2 547.641 5.009 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564433 572250423 /nfs/dbraw/zinc/25/04/23/572250423.db2.gz CVCJRIYGFMHJBV-RYMQEHTKSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564433 572250426 /nfs/dbraw/zinc/25/04/26/572250426.db2.gz CVCJRIYGFMHJBV-RYMQEHTKSA-N 1 2 558.432 5.750 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564976 572251434 /nfs/dbraw/zinc/25/14/34/572251434.db2.gz GVYSRTNOWWDAFZ-NTNMMNSMSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1 ZINC000408564976 572251435 /nfs/dbraw/zinc/25/14/35/572251435.db2.gz GVYSRTNOWWDAFZ-NTNMMNSMSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408567195 572254349 /nfs/dbraw/zinc/25/43/49/572254349.db2.gz GRLKDKJBZZMCKF-AJZQZXEDSA-N 1 2 570.415 5.134 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408568424 572255000 /nfs/dbraw/zinc/25/50/00/572255000.db2.gz UJYFSJPTBCVFCJ-RAKSCHNQSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408568424 572255001 /nfs/dbraw/zinc/25/50/01/572255001.db2.gz UJYFSJPTBCVFCJ-RAKSCHNQSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408568424 572255002 /nfs/dbraw/zinc/25/50/02/572255002.db2.gz UJYFSJPTBCVFCJ-RAKSCHNQSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408568424 572255003 /nfs/dbraw/zinc/25/50/03/572255003.db2.gz UJYFSJPTBCVFCJ-RAKSCHNQSA-N 1 2 534.410 5.083 40 5 KKBBLO Cc1ccc(COc2c(Cl)cc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Cl)cc1 ZINC000408569412 572255745 /nfs/dbraw/zinc/25/57/45/572255745.db2.gz WQKIERZRQVVRAE-ANVUSGOZSA-N 1 2 512.393 5.449 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408569618 572255895 /nfs/dbraw/zinc/25/58/95/572255895.db2.gz JWMRWOUWPRZMOF-BABFKJTQSA-N 1 2 525.964 5.025 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000408570053 572256218 /nfs/dbraw/zinc/25/62/18/572256218.db2.gz YGBLYMLQUINLQJ-LBEGXTCUSA-N 1 2 516.356 5.280 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572484 572257898 /nfs/dbraw/zinc/25/78/98/572257898.db2.gz RHMGCDIRFXSGCG-JFDTUHHPSA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572483 572257901 /nfs/dbraw/zinc/25/79/01/572257901.db2.gz RHMGCDIRFXSGCG-ACUUJPJHSA-N 1 2 577.262 5.903 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408577766 572262305 /nfs/dbraw/zinc/26/23/05/572262305.db2.gz ZUGCMDCFXDZTMX-VFDLGOFSSA-N 1 2 621.315 6.302 40 5 KKBBLO Cc1cccc2c1nc1ccccc1c2SCCCCCCSc1c2ccccc2[nH+]c2c(C)cccc21 ZINC000005487910 552503050 /nfs/dbraw/zinc/50/30/50/552503050.db2.gz URHNYISJEADTQC-UHFFFAOYSA-N 1 2 532.778 10.151 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000014278538 553510956 /nfs/dbraw/zinc/51/09/56/553510956.db2.gz YDEQCHMPQAMHHS-UHFFFAOYSA-N 1 2 510.554 5.996 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020608683 553678165 /nfs/dbraw/zinc/67/81/65/553678165.db2.gz RXAAOLLUNSVZEK-UHFFFAOYSA-N 1 2 527.629 5.726 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103527142 555429094 /nfs/dbraw/zinc/42/90/94/555429094.db2.gz AFMJNMFGJOBXNT-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103527142 555429096 /nfs/dbraw/zinc/42/90/96/555429096.db2.gz AFMJNMFGJOBXNT-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103531354 555431606 /nfs/dbraw/zinc/43/16/06/555431606.db2.gz QZCMMIUCUBLAPD-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103531354 555431608 /nfs/dbraw/zinc/43/16/08/555431608.db2.gz QZCMMIUCUBLAPD-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000105354674 571404114 /nfs/dbraw/zinc/40/41/14/571404114.db2.gz ZXPPUOZLIZDWLO-SDNWHVSQSA-N 1 2 577.468 7.136 40 5 KKBBLO O=C(C[N@H+](Cc1ccc(Cl)cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000150405640 571479371 /nfs/dbraw/zinc/47/93/71/571479371.db2.gz GQZMHCBDMOLFIW-NRFANRHFSA-N 1 2 642.688 5.856 40 5 KKBBLO O=C(C[N@@H+](Cc1ccc(Cl)cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000150405640 571479372 /nfs/dbraw/zinc/47/93/72/571479372.db2.gz GQZMHCBDMOLFIW-NRFANRHFSA-N 1 2 642.688 5.856 40 5 KKBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000261362798 572104809 /nfs/dbraw/zinc/10/48/09/572104809.db2.gz FEEYSKGQYQFEKU-RUZDIDTESA-O 1 2 553.020 5.764 40 5 KKBBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261366139 572109298 /nfs/dbraw/zinc/10/92/98/572109298.db2.gz XOLVJXSWSMPLLN-NDEPHWFRSA-O 1 2 560.656 6.199 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408563328 572249351 /nfs/dbraw/zinc/24/93/51/572249351.db2.gz AFLPHRQSCASXGN-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408563328 572249354 /nfs/dbraw/zinc/24/93/54/572249354.db2.gz AFLPHRQSCASXGN-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408563328 572249357 /nfs/dbraw/zinc/24/93/57/572249357.db2.gz AFLPHRQSCASXGN-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408563328 572249359 /nfs/dbraw/zinc/24/93/59/572249359.db2.gz AFLPHRQSCASXGN-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408566579 572253739 /nfs/dbraw/zinc/25/37/39/572253739.db2.gz FQGMTNIKBANYCV-AJZQZXEDSA-N 1 2 631.321 5.758 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000408568791 572255328 /nfs/dbraw/zinc/25/53/28/572255328.db2.gz UPPGNJFRJGZCEK-GVPYKBAUSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572673 572257959 /nfs/dbraw/zinc/25/79/59/572257959.db2.gz RSMTWMPFNVBHMH-DMDPESAISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572673 572257961 /nfs/dbraw/zinc/25/79/61/572257961.db2.gz RSMTWMPFNVBHMH-DMDPESAISA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408575038 572260069 /nfs/dbraw/zinc/26/00/69/572260069.db2.gz VQNMKDHLYJGEJM-UEIHGBLLSA-N 1 2 607.288 5.912 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000408577109 572261786 /nfs/dbraw/zinc/26/17/86/572261786.db2.gz YOJNUSOSRIKGCH-LCILEWSWSA-N 1 2 528.392 5.149 40 5 KKBBLO CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@H](CCC(=O)OC)[C@@H]3C ZINC000005439065 552502319 /nfs/dbraw/zinc/50/23/19/552502319.db2.gz IWKYEJKHXKRZIJ-MWFNXMJCSA-N 1 2 606.723 7.016 40 5 KKBBLO O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)c1 ZINC000059488694 554398153 /nfs/dbraw/zinc/39/81/53/554398153.db2.gz RUBGHPIEOJFACI-LJAQVGFWSA-N 1 2 505.582 5.778 40 5 KKBBLO O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)c1 ZINC000059488695 554398531 /nfs/dbraw/zinc/39/85/31/554398531.db2.gz RUBGHPIEOJFACI-GDLZYMKVSA-N 1 2 505.582 5.778 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101064311 554571218 /nfs/dbraw/zinc/57/12/18/554571218.db2.gz OYDUHNVBJBYTNM-PBNWVGGGSA-N 1 2 620.459 6.339 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101064311 554571221 /nfs/dbraw/zinc/57/12/21/554571221.db2.gz OYDUHNVBJBYTNM-PBNWVGGGSA-N 1 2 620.459 6.339 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370332 554916120 /nfs/dbraw/zinc/91/61/20/554916120.db2.gz OSKNEXCNOWJMKO-RFMPLWHVSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370332 554916124 /nfs/dbraw/zinc/91/61/24/554916124.db2.gz OSKNEXCNOWJMKO-RFMPLWHVSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000102370327 554916257 /nfs/dbraw/zinc/91/62/57/554916257.db2.gz OSKNEXCNOWJMKO-AXXJGTDDSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000102370327 554916261 /nfs/dbraw/zinc/91/62/61/554916261.db2.gz OSKNEXCNOWJMKO-AXXJGTDDSA-N 1 2 599.643 6.364 40 5 KKBBLO CCOc1ccccc1C(=O)[C@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103526427 555428761 /nfs/dbraw/zinc/42/87/61/555428761.db2.gz CBXSBQLRTDYRMY-GYEXEWKGSA-N 1 2 585.616 5.975 40 5 KKBBLO CCOc1ccccc1C(=O)[C@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103526427 555428763 /nfs/dbraw/zinc/42/87/63/555428763.db2.gz CBXSBQLRTDYRMY-GYEXEWKGSA-N 1 2 585.616 5.975 40 5 KKBBLO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)[N@H+]2C=Cc4ccccc4[C@@H]32)c1 ZINC000104071347 571372188 /nfs/dbraw/zinc/37/21/88/571372188.db2.gz QJTICNCAZQDWIA-XPGKHFPBSA-N 1 2 542.979 5.019 40 5 KKBBLO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)[N@@H+]2C=Cc4ccccc4[C@@H]32)c1 ZINC000104071347 571372189 /nfs/dbraw/zinc/37/21/89/571372189.db2.gz QJTICNCAZQDWIA-XPGKHFPBSA-N 1 2 542.979 5.019 40 5 KKBBLO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000104084481 571372648 /nfs/dbraw/zinc/37/26/48/571372648.db2.gz SBACVMWRUYNGQB-HQMQMYHNSA-N 1 2 585.572 5.305 40 5 KKBBLO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000104084481 571372650 /nfs/dbraw/zinc/37/26/50/571372650.db2.gz SBACVMWRUYNGQB-HQMQMYHNSA-N 1 2 585.572 5.305 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000105222786 571392161 /nfs/dbraw/zinc/39/21/61/571392161.db2.gz LNAJCGRBMRIMQH-BMRADRMJSA-N 1 2 536.592 6.395 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000105313868 571398144 /nfs/dbraw/zinc/39/81/44/571398144.db2.gz QKGOORVFHPUIMS-UHFFFAOYSA-N 1 2 569.647 5.870 40 5 KKBBLO CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4C)nc3cc2C)cc1[N+](=O)[O-] ZINC000105313980 571398301 /nfs/dbraw/zinc/39/83/01/571398301.db2.gz VOUXYZJOTRTRMP-UHFFFAOYSA-N 1 2 561.668 5.317 40 5 KKBBLO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112239153 571434966 /nfs/dbraw/zinc/43/49/66/571434966.db2.gz UTLJXNSKNVZLSP-UHFFFAOYSA-N 1 2 629.570 5.187 40 5 KKBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261365830 572108338 /nfs/dbraw/zinc/10/83/38/572108338.db2.gz VOLVXIHTZCHPJC-AREMUKBSSA-O 1 2 532.602 5.419 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408564384 572250447 /nfs/dbraw/zinc/25/04/47/572250447.db2.gz CMCHXCHQZOMPNL-KIHBTMOLSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564432 572250449 /nfs/dbraw/zinc/25/04/49/572250449.db2.gz CVCJRIYGFMHJBV-OZXBBSPYSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564432 572250451 /nfs/dbraw/zinc/25/04/51/572250451.db2.gz CVCJRIYGFMHJBV-OZXBBSPYSA-N 1 2 558.432 5.750 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564972 572251458 /nfs/dbraw/zinc/25/14/58/572251458.db2.gz GVYSRTNOWWDAFZ-FMKKUFMPSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1 ZINC000408564972 572251460 /nfs/dbraw/zinc/25/14/60/572251460.db2.gz GVYSRTNOWWDAFZ-FMKKUFMPSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564974 572251541 /nfs/dbraw/zinc/25/15/41/572251541.db2.gz GVYSRTNOWWDAFZ-GUHIOJMWSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564974 572251543 /nfs/dbraw/zinc/25/15/43/572251543.db2.gz GVYSRTNOWWDAFZ-GUHIOJMWSA-N 1 2 523.589 5.386 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566142 572253506 /nfs/dbraw/zinc/25/35/06/572253506.db2.gz NCMLLRQVRSPGEY-JDKFTNMGSA-N 1 2 516.356 5.280 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566143 572253515 /nfs/dbraw/zinc/25/35/15/572253515.db2.gz NCMLLRQVRSPGEY-KIHBTMOLSA-N 1 2 516.356 5.280 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566326 572253597 /nfs/dbraw/zinc/25/35/97/572253597.db2.gz NNYFBZOOFHUSCU-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408566326 572253598 /nfs/dbraw/zinc/25/35/98/572253598.db2.gz NNYFBZOOFHUSCU-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566326 572253600 /nfs/dbraw/zinc/25/36/00/572253600.db2.gz NNYFBZOOFHUSCU-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408566326 572253602 /nfs/dbraw/zinc/25/36/02/572253602.db2.gz NNYFBZOOFHUSCU-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408566590 572253765 /nfs/dbraw/zinc/25/37/65/572253765.db2.gz FQGMTNIKBANYCV-VFICKSILSA-N 1 2 631.321 5.758 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000408566754 572253997 /nfs/dbraw/zinc/25/39/97/572253997.db2.gz GASNKEIYFZPSKS-VIQOPKQKSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567680 572254463 /nfs/dbraw/zinc/25/44/63/572254463.db2.gz QYOQRSDLTHICLL-NJLXRYBVSA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567680 572254465 /nfs/dbraw/zinc/25/44/65/572254465.db2.gz QYOQRSDLTHICLL-NJLXRYBVSA-N 1 2 577.262 5.903 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408568420 572255046 /nfs/dbraw/zinc/25/50/46/572255046.db2.gz UJYFSJPTBCVFCJ-CLPFNFTISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408568420 572255047 /nfs/dbraw/zinc/25/50/47/572255047.db2.gz UJYFSJPTBCVFCJ-CLPFNFTISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408568420 572255049 /nfs/dbraw/zinc/25/50/49/572255049.db2.gz UJYFSJPTBCVFCJ-CLPFNFTISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408568420 572255050 /nfs/dbraw/zinc/25/50/50/572255050.db2.gz UJYFSJPTBCVFCJ-CLPFNFTISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@@H+]12 ZINC000408569319 572255627 /nfs/dbraw/zinc/25/56/27/572255627.db2.gz VPKAVJYCMNYLEI-TUPPOGIXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@H+]12 ZINC000408569319 572255630 /nfs/dbraw/zinc/25/56/30/572255630.db2.gz VPKAVJYCMNYLEI-TUPPOGIXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@@H+]12 ZINC000408570033 572256138 /nfs/dbraw/zinc/25/61/38/572256138.db2.gz YEYRQNGQDMWVJL-NUHILLRJSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@H+]12 ZINC000408570033 572256141 /nfs/dbraw/zinc/25/61/41/572256141.db2.gz YEYRQNGQDMWVJL-NUHILLRJSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@@H+]12 ZINC000408570033 572256142 /nfs/dbraw/zinc/25/61/42/572256142.db2.gz YEYRQNGQDMWVJL-NUHILLRJSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@H+]12 ZINC000408570033 572256144 /nfs/dbraw/zinc/25/61/44/572256144.db2.gz YEYRQNGQDMWVJL-NUHILLRJSA-N 1 2 505.574 5.473 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc2ccccc21 ZINC000408569993 572256160 /nfs/dbraw/zinc/25/61/60/572256160.db2.gz KNBSEPOJTMBPGN-AZWOIGQISA-N 1 2 588.458 5.758 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@@H+]12 ZINC000408570030 572256183 /nfs/dbraw/zinc/25/61/83/572256183.db2.gz YEYRQNGQDMWVJL-KQWYEKEHSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@H+]12 ZINC000408570030 572256185 /nfs/dbraw/zinc/25/61/85/572256185.db2.gz YEYRQNGQDMWVJL-KQWYEKEHSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@@H+]12 ZINC000408570030 572256187 /nfs/dbraw/zinc/25/61/87/572256187.db2.gz YEYRQNGQDMWVJL-KQWYEKEHSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@H]1CCC[N@H+]12 ZINC000408570030 572256189 /nfs/dbraw/zinc/25/61/89/572256189.db2.gz YEYRQNGQDMWVJL-KQWYEKEHSA-N 1 2 505.574 5.473 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408570558 572256459 /nfs/dbraw/zinc/25/64/59/572256459.db2.gz LJJNFNWGBOBUBL-BABFKJTQSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408575063 572260215 /nfs/dbraw/zinc/26/02/15/572260215.db2.gz VWKJTYNQENDJHR-BABFKJTQSA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408575644 572260550 /nfs/dbraw/zinc/26/05/50/572260550.db2.gz WSKUWRWRYMLQBW-MMOZRLFVSA-N 1 2 617.294 5.367 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408575636 572260582 /nfs/dbraw/zinc/26/05/82/572260582.db2.gz WSKUWRWRYMLQBW-BWBSTZKSSA-N 1 2 617.294 5.367 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000408576147 572261076 /nfs/dbraw/zinc/26/10/76/572261076.db2.gz XKADSZPGXYRVOI-ACUUJPJHSA-N 1 2 577.262 5.903 40 5 KKBBLO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12 ZINC000252481795 572261480 /nfs/dbraw/zinc/26/14/80/572261480.db2.gz CRZXRKYCNSIOOY-UHFFFAOYSA-N 1 2 500.864 7.120 40 5 KKBBLO CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4C)nc3cc2C)cc1[N+](=O)[O-] ZINC000008900432 553181346 /nfs/dbraw/zinc/18/13/46/553181346.db2.gz UCPNYSWDDVYBCR-UHFFFAOYSA-N 1 2 502.575 5.443 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103538984 555437463 /nfs/dbraw/zinc/43/74/63/555437463.db2.gz WIXOSKXCILXJHS-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103538984 555437464 /nfs/dbraw/zinc/43/74/64/555437464.db2.gz WIXOSKXCILXJHS-PBNWVGGGSA-N 1 2 576.008 6.230 40 5 KKBBLO Cn1c(Sc2ccc([C@@H](Nc3cccc[nH+]3)n3nnc4ccccc43)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000103763816 555472117 /nfs/dbraw/zinc/47/21/17/555472117.db2.gz GTUNMRJAEAXUDC-VWLOTQADSA-N 1 2 535.593 5.340 40 5 KKBBLO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288082 571361564 /nfs/dbraw/zinc/36/15/64/571361564.db2.gz RWNXCLOGXUGYJO-LRXFEKEMSA-N 1 2 599.643 6.365 40 5 KKBBLO CCCOc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288082 571361565 /nfs/dbraw/zinc/36/15/65/571361565.db2.gz RWNXCLOGXUGYJO-LRXFEKEMSA-N 1 2 599.643 6.365 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000105314150 571398254 /nfs/dbraw/zinc/39/82/54/571398254.db2.gz HBFYBXQCEUOVFA-UHFFFAOYSA-N 1 2 583.674 6.179 40 5 KKBBLO O=C1CCCCCCCC(=O)Nc2ccc3[nH+]c4ccccc4c(c3c2)SCCCCCCCCCCCCSc2c3ccccc3nc3ccc(cc32)N1 ZINC000150424871 571489496 /nfs/dbraw/zinc/48/94/96/571489496.db2.gz DFVRNRUJFIOROI-UHFFFAOYSA-N 1 2 771.109 13.496 40 5 KKBBLO O=C1CCCCC(=O)Nc2ccc3[nH+]c4ccccc4c(c3c2)SCCCCCCCCSc2c3ccccc3nc3ccc(cc32)N1 ZINC000150424867 571489572 /nfs/dbraw/zinc/48/95/72/571489572.db2.gz FBFSPGNQBNGACO-UHFFFAOYSA-N 1 2 672.920 10.765 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408563534 572249501 /nfs/dbraw/zinc/24/95/01/572249501.db2.gz AXISQPVHCFXRBU-GUCLMEKWSA-N 1 2 566.452 5.303 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408563811 572249821 /nfs/dbraw/zinc/24/98/21/572249821.db2.gz AXISQPVHCFXRBU-MOFYXIDTSA-N 1 2 566.452 5.303 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565167 572251737 /nfs/dbraw/zinc/25/17/37/572251737.db2.gz IKPQXBKVAKGTJZ-FUFVFOGCSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408565167 572251738 /nfs/dbraw/zinc/25/17/38/572251738.db2.gz IKPQXBKVAKGTJZ-FUFVFOGCSA-N 1 2 528.392 5.149 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565310 572252450 /nfs/dbraw/zinc/25/24/50/572252450.db2.gz BQOLTLCPUDGQQY-ACUUJPJHSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565310 572252452 /nfs/dbraw/zinc/25/24/52/572252452.db2.gz BQOLTLCPUDGQQY-ACUUJPJHSA-N 1 2 532.811 5.794 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Br)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566283 572253549 /nfs/dbraw/zinc/25/35/49/572253549.db2.gz NKVDPPNHLGEYEW-UQBYDPJISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Br)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566283 572253551 /nfs/dbraw/zinc/25/35/51/572253551.db2.gz NKVDPPNHLGEYEW-UQBYDPJISA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566335 572253695 /nfs/dbraw/zinc/25/36/95/572253695.db2.gz NNYFBZOOFHUSCU-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566335 572253697 /nfs/dbraw/zinc/25/36/97/572253697.db2.gz NNYFBZOOFHUSCU-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566335 572253698 /nfs/dbraw/zinc/25/36/98/572253698.db2.gz NNYFBZOOFHUSCU-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566335 572253700 /nfs/dbraw/zinc/25/37/00/572253700.db2.gz NNYFBZOOFHUSCU-FCRYVSRXSA-N 1 2 524.404 5.627 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408575037 572260050 /nfs/dbraw/zinc/26/00/50/572260050.db2.gz VQNMKDHLYJGEJM-NNZXVUDSSA-N 1 2 607.288 5.912 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577390 572261945 /nfs/dbraw/zinc/26/19/45/572261945.db2.gz ZEDUKYGVTNXPMB-UOBHGWHPSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577390 572261946 /nfs/dbraw/zinc/26/19/46/572261946.db2.gz ZEDUKYGVTNXPMB-UOBHGWHPSA-N 1 2 558.432 5.750 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)c(C)c1 ZINC000059331877 193895741 /nfs/dbraw/zinc/89/57/41/193895741.db2.gz BPQIPRUOEGBUND-UHFFFAOYSA-N 1 2 524.581 6.304 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000020611043 553679066 /nfs/dbraw/zinc/67/90/66/553679066.db2.gz HJWOZAWJHPEIKI-UHFFFAOYSA-N 1 2 524.581 6.304 40 5 KKBBLO O=C(C[N@H+](Cc1ccc(Cl)cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100241687 554260761 /nfs/dbraw/zinc/26/07/61/554260761.db2.gz RYYDUDCCUBBBGV-OAQYLSRUSA-N 1 2 553.786 5.638 40 5 KKBBLO O=C(C[N@@H+](Cc1ccc(Cl)cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100241687 554260762 /nfs/dbraw/zinc/26/07/62/554260762.db2.gz RYYDUDCCUBBBGV-OAQYLSRUSA-N 1 2 553.786 5.638 40 5 KKBBLO O=[N+]([O-])c1cc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nc2ccccc2s1 ZINC000059488701 554398380 /nfs/dbraw/zinc/39/83/80/554398380.db2.gz VBHOFEQMJSFSBG-XMMPIXPASA-N 1 2 511.592 6.154 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000101589843 554801964 /nfs/dbraw/zinc/80/19/64/554801964.db2.gz XIRUWOOZGAGXCD-SPOCJGCTSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000101589843 554801965 /nfs/dbraw/zinc/80/19/65/554801965.db2.gz XIRUWOOZGAGXCD-SPOCJGCTSA-N 1 2 599.599 5.502 40 5 KKBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000104057002 571371957 /nfs/dbraw/zinc/37/19/57/571371957.db2.gz FNXRVTBRAAEYRE-NEWJYFPISA-N 1 2 549.370 5.056 40 5 KKBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000104057002 571371958 /nfs/dbraw/zinc/37/19/58/571371958.db2.gz FNXRVTBRAAEYRE-NEWJYFPISA-N 1 2 549.370 5.056 40 5 KKBBLO COc1ccccc1C(=O)[C@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104118958 571374259 /nfs/dbraw/zinc/37/42/59/571374259.db2.gz CHZRWCNJNSGYPL-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1ccccc1C(=O)[C@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104118958 571374261 /nfs/dbraw/zinc/37/42/61/571374261.db2.gz CHZRWCNJNSGYPL-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000105313891 571398095 /nfs/dbraw/zinc/39/80/95/571398095.db2.gz AFUYYBHPAXVWMH-UHFFFAOYSA-N 1 2 572.695 5.210 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000105313874 571398151 /nfs/dbraw/zinc/39/81/51/571398151.db2.gz BXMSRSZKMFHTMW-UHFFFAOYSA-N 1 2 586.722 5.600 40 5 KKBBLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261363735 572105758 /nfs/dbraw/zinc/10/57/58/572105758.db2.gz HXMOZKVNHVYEMA-AREMUKBSSA-O 1 2 532.602 5.501 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564437 572250379 /nfs/dbraw/zinc/25/03/79/572250379.db2.gz CVCJRIYGFMHJBV-WQHMJLMGSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564437 572250382 /nfs/dbraw/zinc/25/03/82/572250382.db2.gz CVCJRIYGFMHJBV-WQHMJLMGSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408564380 572250429 /nfs/dbraw/zinc/25/04/29/572250429.db2.gz CMCHXCHQZOMPNL-GVPYKBAUSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000408565373 572252504 /nfs/dbraw/zinc/25/25/04/572252504.db2.gz JZOBSECKBNTFIC-JDKFTNMGSA-N 1 2 516.356 5.280 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408567199 572254342 /nfs/dbraw/zinc/25/43/42/572254342.db2.gz GRLKDKJBZZMCKF-DLXDESGFSA-N 1 2 570.415 5.134 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408568068 572254711 /nfs/dbraw/zinc/25/47/11/572254711.db2.gz HNADXTQXHSLVKU-DLXDESGFSA-N 1 2 586.870 5.648 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408568422 572255023 /nfs/dbraw/zinc/25/50/23/572255023.db2.gz UJYFSJPTBCVFCJ-FCRYVSRXSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408568422 572255024 /nfs/dbraw/zinc/25/50/24/572255024.db2.gz UJYFSJPTBCVFCJ-FCRYVSRXSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408568422 572255025 /nfs/dbraw/zinc/25/50/25/572255025.db2.gz UJYFSJPTBCVFCJ-FCRYVSRXSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408568422 572255026 /nfs/dbraw/zinc/25/50/26/572255026.db2.gz UJYFSJPTBCVFCJ-FCRYVSRXSA-N 1 2 534.410 5.083 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408568703 572255195 /nfs/dbraw/zinc/25/51/95/572255195.db2.gz IJLHICBSVFOECA-MMOZRLFVSA-N 1 2 572.843 5.258 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@@H+]12 ZINC000408569321 572255552 /nfs/dbraw/zinc/25/55/52/572255552.db2.gz VPKAVJYCMNYLEI-UQBYDPJISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1CCC[N@H+]12 ZINC000408569321 572255554 /nfs/dbraw/zinc/25/55/54/572255554.db2.gz VPKAVJYCMNYLEI-UQBYDPJISA-N 1 2 524.404 5.627 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408570688 572256531 /nfs/dbraw/zinc/25/65/31/572256531.db2.gz LWJNFNDQRQLBEC-MMOZRLFVSA-N 1 2 572.843 5.258 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573077 572258642 /nfs/dbraw/zinc/25/86/42/572258642.db2.gz SKIQGGDNTZGAFE-XUCOSSOOSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573077 572258643 /nfs/dbraw/zinc/25/86/43/572258643.db2.gz SKIQGGDNTZGAFE-XUCOSSOOSA-N 1 2 542.817 5.250 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408574533 572259708 /nfs/dbraw/zinc/25/97/08/572259708.db2.gz VCYICMVWQYHCNA-VFICKSILSA-N 1 2 570.415 5.134 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408574531 572259752 /nfs/dbraw/zinc/25/97/52/572259752.db2.gz VCYICMVWQYHCNA-DLXDESGFSA-N 1 2 570.415 5.134 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370257 1071306982 /nfs/dbraw/zinc/30/69/82/1071306982.db2.gz HPEVXTCHWZUTIR-XKEBTDTJSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102370257 1071307000 /nfs/dbraw/zinc/30/70/00/1071307000.db2.gz HPEVXTCHWZUTIR-XKEBTDTJSA-N 1 2 599.643 6.364 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000059331876 554391996 /nfs/dbraw/zinc/39/19/96/554391996.db2.gz LNAFDWUPHLKKAO-XYOKQWHBSA-N 1 2 519.005 6.097 40 5 KKBBLO O=[N+]([O-])c1cc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nc2ccccc2s1 ZINC000059488700 554398368 /nfs/dbraw/zinc/39/83/68/554398368.db2.gz VBHOFEQMJSFSBG-DEOSSOPVSA-N 1 2 511.592 6.154 40 5 KKBBLO O=[N+]([O-])c1cc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1cccc2cccnc21 ZINC000059488702 554398504 /nfs/dbraw/zinc/39/85/04/554398504.db2.gz ABZCCGRAGBAQSL-MHZLTWQESA-N 1 2 505.563 6.093 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000101589816 554801920 /nfs/dbraw/zinc/80/19/20/554801920.db2.gz KHCJVOYEERZCRS-IZJWOVIGSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000101589816 554801923 /nfs/dbraw/zinc/80/19/23/554801923.db2.gz KHCJVOYEERZCRS-IZJWOVIGSA-N 1 2 599.599 5.502 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103529140 555429690 /nfs/dbraw/zinc/42/96/90/555429690.db2.gz HJDDQLIAYWPZHU-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103529140 555429693 /nfs/dbraw/zinc/42/96/93/555429693.db2.gz HJDDQLIAYWPZHU-GCZHVTBPSA-N 1 2 571.589 5.585 40 5 KKBBLO O=[N+]([O-])c1cc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000103763809 555472184 /nfs/dbraw/zinc/47/21/84/555472184.db2.gz XKLNLHLFTPOXHM-SSEXGKCCSA-N 1 2 597.664 6.792 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)c(C)c1 ZINC000105314202 571398418 /nfs/dbraw/zinc/39/84/18/571398418.db2.gz QAVLDSKUMFZKOR-UHFFFAOYSA-N 1 2 583.674 6.179 40 5 KKBBLO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000105322604 571403087 /nfs/dbraw/zinc/40/30/87/571403087.db2.gz QABKPOAVNPSUPG-UHFFFAOYSA-N 1 2 551.430 6.736 40 5 KKBBLO O=C(C[N@H+](Cc1ccc(Cl)cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000150405644 571479304 /nfs/dbraw/zinc/47/93/04/571479304.db2.gz GQZMHCBDMOLFIW-OAQYLSRUSA-N 1 2 642.688 5.856 40 5 KKBBLO O=C(C[N@@H+](Cc1ccc(Cl)cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000150405644 571479306 /nfs/dbraw/zinc/47/93/06/571479306.db2.gz GQZMHCBDMOLFIW-OAQYLSRUSA-N 1 2 642.688 5.856 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408563337 572249315 /nfs/dbraw/zinc/24/93/15/572249315.db2.gz AFLPHRQSCASXGN-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408563337 572249317 /nfs/dbraw/zinc/24/93/17/572249317.db2.gz AFLPHRQSCASXGN-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408563337 572249319 /nfs/dbraw/zinc/24/93/19/572249319.db2.gz AFLPHRQSCASXGN-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408563337 572249321 /nfs/dbraw/zinc/24/93/21/572249321.db2.gz AFLPHRQSCASXGN-RAKSCHNQSA-N 1 2 524.404 5.627 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564435 572250444 /nfs/dbraw/zinc/25/04/44/572250444.db2.gz CVCJRIYGFMHJBV-UOBHGWHPSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000408564435 572250445 /nfs/dbraw/zinc/25/04/45/572250445.db2.gz CVCJRIYGFMHJBV-UOBHGWHPSA-N 1 2 558.432 5.750 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408564708 572250730 /nfs/dbraw/zinc/25/07/30/572250730.db2.gz FBFHUVXAZJUSBG-LCILEWSWSA-N 1 2 572.843 5.258 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408566583 572253787 /nfs/dbraw/zinc/25/37/87/572253787.db2.gz FQGMTNIKBANYCV-BABFKJTQSA-N 1 2 631.321 5.758 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567276 572254330 /nfs/dbraw/zinc/25/43/30/572254330.db2.gz QSLAEPBAOGXIEP-GUHIOJMWSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567276 572254333 /nfs/dbraw/zinc/25/43/33/572254333.db2.gz QSLAEPBAOGXIEP-GUHIOJMWSA-N 1 2 523.589 5.386 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000408568793 572255321 /nfs/dbraw/zinc/25/53/21/572255321.db2.gz UPPGNJFRJGZCEK-JDKFTNMGSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408570559 572256424 /nfs/dbraw/zinc/25/64/24/572256424.db2.gz LJJNFNWGBOBUBL-DLXDESGFSA-N 1 2 586.870 5.648 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408570689 572256483 /nfs/dbraw/zinc/25/64/83/572256483.db2.gz LWJNFNDQRQLBEC-RRHKGSKTSA-N 1 2 572.843 5.258 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572486 572257950 /nfs/dbraw/zinc/25/79/50/572257950.db2.gz RHMGCDIRFXSGCG-ZAZCVSCESA-N 1 2 577.262 5.903 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408575647 572260601 /nfs/dbraw/zinc/26/06/01/572260601.db2.gz WSKUWRWRYMLQBW-RRHKGSKTSA-N 1 2 617.294 5.367 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408575641 572260614 /nfs/dbraw/zinc/26/06/14/572260614.db2.gz WSKUWRWRYMLQBW-LCILEWSWSA-N 1 2 617.294 5.367 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577391 572261939 /nfs/dbraw/zinc/26/19/39/572261939.db2.gz ZEDUKYGVTNXPMB-WQHMJLMGSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577391 572261940 /nfs/dbraw/zinc/26/19/40/572261940.db2.gz ZEDUKYGVTNXPMB-WQHMJLMGSA-N 1 2 558.432 5.750 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103519770 1071308052 /nfs/dbraw/zinc/30/80/52/1071308052.db2.gz QLVSTNCGMUSMBH-YUUTYDCPSA-N 1 2 547.592 5.638 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103519770 1071308065 /nfs/dbraw/zinc/30/80/65/1071308065.db2.gz QLVSTNCGMUSMBH-YUUTYDCPSA-N 1 2 547.592 5.638 40 5 KKBBLO CCc1c(C)c2[nH]c1/C=C1\[NH2+]/C(=C\c3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=N/C(=C\2)[C@@H](C)[C@H]3CCC(=O)OC)C(CC)=C1C=O ZINC000005742794 552508649 /nfs/dbraw/zinc/50/86/49/552508649.db2.gz SRYLBVVSGTUXQR-XKVYXGRUSA-N 1 2 622.722 6.440 40 5 KKBBLO CCc1c(C)c2[nH]c1C=C1[NH2+]C(=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=NC(=C2)[C@@H](C)[C@H]3CCC(=O)OC)C(CC)=C1C=O ZINC000005742794 552508650 /nfs/dbraw/zinc/50/86/50/552508650.db2.gz SRYLBVVSGTUXQR-XKVYXGRUSA-N 1 2 622.722 6.440 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000059331866 554391942 /nfs/dbraw/zinc/39/19/42/554391942.db2.gz VOJXLHVFEQTMHV-UHFFFAOYSA-N 1 2 524.581 6.304 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000101589851 554801910 /nfs/dbraw/zinc/80/19/10/554801910.db2.gz XIRUWOOZGAGXCD-IZJWOVIGSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000101589851 554801913 /nfs/dbraw/zinc/80/19/13/554801913.db2.gz XIRUWOOZGAGXCD-IZJWOVIGSA-N 1 2 599.599 5.502 40 5 KKBBLO CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103526431 555428741 /nfs/dbraw/zinc/42/87/41/555428741.db2.gz CBXSBQLRTDYRMY-ACZXLBTNSA-N 1 2 585.616 5.975 40 5 KKBBLO CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103526431 555428742 /nfs/dbraw/zinc/42/87/42/555428742.db2.gz CBXSBQLRTDYRMY-ACZXLBTNSA-N 1 2 585.616 5.975 40 5 KKBBLO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103527148 555429088 /nfs/dbraw/zinc/42/90/88/555429088.db2.gz AFMJNMFGJOBXNT-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103527148 555429090 /nfs/dbraw/zinc/42/90/90/555429090.db2.gz AFMJNMFGJOBXNT-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000103533421 555433744 /nfs/dbraw/zinc/43/37/44/555433744.db2.gz ZYXGEGNZIYMEEU-NIKYWZLZSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000103533421 555433745 /nfs/dbraw/zinc/43/37/45/555433745.db2.gz ZYXGEGNZIYMEEU-NIKYWZLZSA-N 1 2 555.590 5.885 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103538975 555437397 /nfs/dbraw/zinc/43/73/97/555437397.db2.gz WIXOSKXCILXJHS-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103538975 555437401 /nfs/dbraw/zinc/43/74/01/555437401.db2.gz WIXOSKXCILXJHS-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=[N+]([O-])c1cc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(Cc2ccccc2)n1-c1ccccc1 ZINC000103763823 555472169 /nfs/dbraw/zinc/47/21/69/555472169.db2.gz ADKAWDYNFPHBOF-YTTGMZPUSA-N 1 2 611.691 6.716 40 5 KKBBLO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104084488 571372616 /nfs/dbraw/zinc/37/26/16/571372616.db2.gz SBACVMWRUYNGQB-KHLUAOTOSA-N 1 2 585.572 5.305 40 5 KKBBLO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104084488 571372619 /nfs/dbraw/zinc/37/26/19/571372619.db2.gz SBACVMWRUYNGQB-KHLUAOTOSA-N 1 2 585.572 5.305 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(OC)cc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000104329709 571379216 /nfs/dbraw/zinc/37/92/16/571379216.db2.gz GYZSATOFIHJYNR-UHFFFAOYSA-N 1 2 540.580 6.004 40 5 KKBBLO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000105302737 571392664 /nfs/dbraw/zinc/39/26/64/571392664.db2.gz ADPBYIGYCBGXOQ-UHFFFAOYSA-N 1 2 575.905 7.344 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105314195 571398374 /nfs/dbraw/zinc/39/83/74/571398374.db2.gz YPAUGHNSNGZLPA-UHFFFAOYSA-N 1 2 586.722 5.519 40 5 KKBBLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261363736 572105888 /nfs/dbraw/zinc/10/58/88/572105888.db2.gz HXMOZKVNHVYEMA-SANMLTNESA-O 1 2 532.602 5.501 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408563320 572249288 /nfs/dbraw/zinc/24/92/88/572249288.db2.gz AFLPHRQSCASXGN-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408563320 572249290 /nfs/dbraw/zinc/24/92/90/572249290.db2.gz AFLPHRQSCASXGN-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408563320 572249292 /nfs/dbraw/zinc/24/92/92/572249292.db2.gz AFLPHRQSCASXGN-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408563320 572249295 /nfs/dbraw/zinc/24/92/95/572249295.db2.gz AFLPHRQSCASXGN-BGBNXGLDSA-N 1 2 524.404 5.627 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566141 572253416 /nfs/dbraw/zinc/25/34/16/572253416.db2.gz NCMLLRQVRSPGEY-GVPYKBAUSA-N 1 2 516.356 5.280 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566249 572253525 /nfs/dbraw/zinc/25/35/25/572253525.db2.gz NJOOKMYBSHHPDV-PRWUDMTRSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566249 572253526 /nfs/dbraw/zinc/25/35/26/572253526.db2.gz NJOOKMYBSHHPDV-PRWUDMTRSA-N 1 2 528.392 5.149 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572485 572257955 /nfs/dbraw/zinc/25/79/55/572257955.db2.gz RHMGCDIRFXSGCG-NJLXRYBVSA-N 1 2 577.262 5.903 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408574447 572259599 /nfs/dbraw/zinc/25/95/99/572259599.db2.gz UVGZCQFDJLRGLE-UEIHGBLLSA-N 1 2 607.288 5.912 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408575065 572260175 /nfs/dbraw/zinc/26/01/75/572260175.db2.gz VWKJTYNQENDJHR-VFICKSILSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408575064 572260202 /nfs/dbraw/zinc/26/02/02/572260202.db2.gz VWKJTYNQENDJHR-DLXDESGFSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408575062 572260236 /nfs/dbraw/zinc/26/02/36/572260236.db2.gz VWKJTYNQENDJHR-AJZQZXEDSA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1Cl ZINC000408577113 572261757 /nfs/dbraw/zinc/26/17/57/572261757.db2.gz YOJNUSOSRIKGCH-MMOZRLFVSA-N 1 2 528.392 5.149 40 5 KKBBLO COC(=O)CN(c1ccc2cc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3[nH+]c2c1)S(=O)(=O)c1ccc(C)cc1 ZINC000004232952 552451279 /nfs/dbraw/zinc/45/12/79/552451279.db2.gz DXUANLLRLCIIPY-UHFFFAOYSA-N 1 2 589.695 5.174 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000022828910 553754062 /nfs/dbraw/zinc/75/40/62/553754062.db2.gz HGOFPZXDTPCDFN-NTUHNPAUSA-N 1 2 504.978 5.789 40 5 KKBBLO O=C(C[N@H+](Cc1ccc(Cl)cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100241685 554260755 /nfs/dbraw/zinc/26/07/55/554260755.db2.gz RYYDUDCCUBBBGV-NRFANRHFSA-N 1 2 553.786 5.638 40 5 KKBBLO O=C(C[N@@H+](Cc1ccc(Cl)cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100241685 554260757 /nfs/dbraw/zinc/26/07/57/554260757.db2.gz RYYDUDCCUBBBGV-NRFANRHFSA-N 1 2 553.786 5.638 40 5 KKBBLO O=[N+]([O-])c1cc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1nnc(-c2ccccc2)n1Cc1ccccc1 ZINC000103763836 555472098 /nfs/dbraw/zinc/47/20/98/555472098.db2.gz KDODZDKSCSJCTD-WJOKGBTCSA-N 1 2 611.691 6.852 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105314166 571398252 /nfs/dbraw/zinc/39/82/52/571398252.db2.gz GCIXFTOGUJVQGD-UHFFFAOYSA-N 1 2 600.749 5.909 40 5 KKBBLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224781283 571616455 /nfs/dbraw/zinc/61/64/55/571616455.db2.gz XVESCZRPHVNMAD-IOWSJCHKSA-N 1 2 592.750 7.175 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408564709 572250713 /nfs/dbraw/zinc/25/07/13/572250713.db2.gz FBFHUVXAZJUSBG-MMOZRLFVSA-N 1 2 572.843 5.258 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Br)cc1)[C@H]1CCC[N@@H+]12 ZINC000408566279 572253556 /nfs/dbraw/zinc/25/35/56/572253556.db2.gz NKVDPPNHLGEYEW-AWTIUKJOSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Br)cc1)[C@H]1CCC[N@H+]12 ZINC000408566279 572253558 /nfs/dbraw/zinc/25/35/58/572253558.db2.gz NKVDPPNHLGEYEW-AWTIUKJOSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408568418 572255011 /nfs/dbraw/zinc/25/50/11/572255011.db2.gz UJYFSJPTBCVFCJ-BGBNXGLDSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408568418 572255012 /nfs/dbraw/zinc/25/50/12/572255012.db2.gz UJYFSJPTBCVFCJ-BGBNXGLDSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408568418 572255013 /nfs/dbraw/zinc/25/50/13/572255013.db2.gz UJYFSJPTBCVFCJ-BGBNXGLDSA-N 1 2 534.410 5.083 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408568418 572255014 /nfs/dbraw/zinc/25/50/14/572255014.db2.gz UJYFSJPTBCVFCJ-BGBNXGLDSA-N 1 2 534.410 5.083 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568605 572255059 /nfs/dbraw/zinc/25/50/59/572255059.db2.gz ICAGWOBFPGXCLA-JNXJHSTISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568605 572255060 /nfs/dbraw/zinc/25/50/60/572255060.db2.gz ICAGWOBFPGXCLA-JNXJHSTISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568607 572255067 /nfs/dbraw/zinc/25/50/67/572255067.db2.gz ICAGWOBFPGXCLA-LDWIUKIUSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408568607 572255068 /nfs/dbraw/zinc/25/50/68/572255068.db2.gz ICAGWOBFPGXCLA-LDWIUKIUSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408568715 572255168 /nfs/dbraw/zinc/25/51/68/572255168.db2.gz ILBJJWBENOASTL-WEODBFKCSA-N 1 2 621.315 6.302 40 5 KKBBLO Cc1ccc(COc2c(Cl)cc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Cl)cc1 ZINC000408569414 572255783 /nfs/dbraw/zinc/25/57/83/572255783.db2.gz WQKIERZRQVVRAE-VAGHYTQDSA-N 1 2 512.393 5.449 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408569620 572255846 /nfs/dbraw/zinc/25/58/46/572255846.db2.gz JWMRWOUWPRZMOF-VFICKSILSA-N 1 2 525.964 5.025 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408570683 572256478 /nfs/dbraw/zinc/25/64/78/572256478.db2.gz LWJNFNDQRQLBEC-BWBSTZKSSA-N 1 2 572.843 5.258 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408575035 572260049 /nfs/dbraw/zinc/26/00/49/572260049.db2.gz VQNMKDHLYJGEJM-DCNYXLTISA-N 1 2 607.288 5.912 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000014278535 553510945 /nfs/dbraw/zinc/51/09/45/553510945.db2.gz QFVYUKMWFVSBID-UHFFFAOYSA-N 1 2 513.602 5.336 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000014278532 553510964 /nfs/dbraw/zinc/51/09/64/553510964.db2.gz XUYXEAKBQLJMOK-UHFFFAOYSA-N 1 2 510.554 5.996 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000102370363 554916184 /nfs/dbraw/zinc/91/61/84/554916184.db2.gz NNMUSNAJXQOONC-AXXJGTDDSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000102370363 554916187 /nfs/dbraw/zinc/91/61/87/554916187.db2.gz NNMUSNAJXQOONC-AXXJGTDDSA-N 1 2 599.643 6.364 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103529081 555429520 /nfs/dbraw/zinc/42/95/20/555429520.db2.gz KYSWBXRMYWBYRO-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103529081 555429523 /nfs/dbraw/zinc/42/95/23/555429523.db2.gz KYSWBXRMYWBYRO-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103531260 555431542 /nfs/dbraw/zinc/43/15/42/555431542.db2.gz YYPROOUPLMEMIX-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103531260 555431545 /nfs/dbraw/zinc/43/15/45/555431545.db2.gz YYPROOUPLMEMIX-DZDVJMQSSA-N 1 2 559.553 5.716 40 5 KKBBLO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000103533412 555433730 /nfs/dbraw/zinc/43/37/30/555433730.db2.gz ZYXGEGNZIYMEEU-YCHSVXFSSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000103533412 555433731 /nfs/dbraw/zinc/43/37/31/555433731.db2.gz ZYXGEGNZIYMEEU-YCHSVXFSSA-N 1 2 555.590 5.885 40 5 KKBBLO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000104071354 571372171 /nfs/dbraw/zinc/37/21/71/571372171.db2.gz QJTICNCAZQDWIA-POTDNYQPSA-N 1 2 542.979 5.019 40 5 KKBBLO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000104071354 571372172 /nfs/dbraw/zinc/37/21/72/571372172.db2.gz QJTICNCAZQDWIA-POTDNYQPSA-N 1 2 542.979 5.019 40 5 KKBBLO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000104473399 571381110 /nfs/dbraw/zinc/38/11/10/571381110.db2.gz KAVOINBEALURMJ-UHFFFAOYSA-N 1 2 570.477 5.313 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000105313893 571398127 /nfs/dbraw/zinc/39/81/27/571398127.db2.gz CISOPGLGKQBWLQ-UHFFFAOYSA-N 1 2 569.647 5.870 40 5 KKBBLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224781332 571616486 /nfs/dbraw/zinc/61/64/86/571616486.db2.gz XVESCZRPHVNMAD-CONSDPRKSA-N 1 2 592.750 7.175 40 5 KKBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000261362799 572104827 /nfs/dbraw/zinc/10/48/27/572104827.db2.gz FEEYSKGQYQFEKU-VWLOTQADSA-O 1 2 553.020 5.764 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408564707 572250635 /nfs/dbraw/zinc/25/06/35/572250635.db2.gz FBFHUVXAZJUSBG-BWBSTZKSSA-N 1 2 572.843 5.258 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565169 572251756 /nfs/dbraw/zinc/25/17/56/572251756.db2.gz IKPQXBKVAKGTJZ-PRWUDMTRSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565169 572251758 /nfs/dbraw/zinc/25/17/58/572251758.db2.gz IKPQXBKVAKGTJZ-PRWUDMTRSA-N 1 2 528.392 5.149 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566144 572253493 /nfs/dbraw/zinc/25/34/93/572253493.db2.gz NCMLLRQVRSPGEY-LBEGXTCUSA-N 1 2 516.356 5.280 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566330 572253620 /nfs/dbraw/zinc/25/36/20/572253620.db2.gz NNYFBZOOFHUSCU-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566330 572253621 /nfs/dbraw/zinc/25/36/21/572253621.db2.gz NNYFBZOOFHUSCU-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408566330 572253622 /nfs/dbraw/zinc/25/36/22/572253622.db2.gz NNYFBZOOFHUSCU-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408566330 572253623 /nfs/dbraw/zinc/25/36/23/572253623.db2.gz NNYFBZOOFHUSCU-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566246 572253650 /nfs/dbraw/zinc/25/36/50/572253650.db2.gz NJOOKMYBSHHPDV-NKCAPHFPSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566246 572253652 /nfs/dbraw/zinc/25/36/52/572253652.db2.gz NJOOKMYBSHHPDV-NKCAPHFPSA-N 1 2 528.392 5.149 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408567077 572254182 /nfs/dbraw/zinc/25/41/82/572254182.db2.gz GICOJMHILWJYOY-AJZQZXEDSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408567201 572254350 /nfs/dbraw/zinc/25/43/50/572254350.db2.gz GRLKDKJBZZMCKF-VFICKSILSA-N 1 2 570.415 5.134 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567669 572254453 /nfs/dbraw/zinc/25/44/53/572254453.db2.gz QYOQRSDLTHICLL-ACUUJPJHSA-N 1 2 577.262 5.903 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000408567669 572254454 /nfs/dbraw/zinc/25/44/54/572254454.db2.gz QYOQRSDLTHICLL-ACUUJPJHSA-N 1 2 577.262 5.903 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408568066 572254694 /nfs/dbraw/zinc/25/46/94/572254694.db2.gz HNADXTQXHSLVKU-AJZQZXEDSA-N 1 2 586.870 5.648 40 5 KKBBLO Cc1ccc(COc2c(Cl)cc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Cl)cc1 ZINC000408569413 572255702 /nfs/dbraw/zinc/25/57/02/572255702.db2.gz WQKIERZRQVVRAE-OQLYEKFSSA-N 1 2 512.393 5.449 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408569617 572255833 /nfs/dbraw/zinc/25/58/33/572255833.db2.gz JWMRWOUWPRZMOF-AJZQZXEDSA-N 1 2 525.964 5.025 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408570404 572256387 /nfs/dbraw/zinc/25/63/87/572256387.db2.gz LJJNFNWGBOBUBL-AJZQZXEDSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572676 572257967 /nfs/dbraw/zinc/25/79/67/572257967.db2.gz RSMTWMPFNVBHMH-LDWIUKIUSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572676 572257969 /nfs/dbraw/zinc/25/79/69/572257969.db2.gz RSMTWMPFNVBHMH-LDWIUKIUSA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408575036 572260088 /nfs/dbraw/zinc/26/00/88/572260088.db2.gz VQNMKDHLYJGEJM-LPSCJGLESA-N 1 2 607.288 5.912 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577389 572261974 /nfs/dbraw/zinc/26/19/74/572261974.db2.gz ZEDUKYGVTNXPMB-RYMQEHTKSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577389 572261976 /nfs/dbraw/zinc/26/19/76/572261976.db2.gz ZEDUKYGVTNXPMB-RYMQEHTKSA-N 1 2 558.432 5.750 40 5 KKBBLO C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCc4ccc([N+](=O)[O-])cc4)sc3c2)CC1 ZINC000408750312 1071677205 /nfs/dbraw/zinc/67/72/05/1071677205.db2.gz ZTUKPXRVLFRTIJ-UHFFFAOYSA-N 1 2 547.662 5.137 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103531347 555431597 /nfs/dbraw/zinc/43/15/97/555431597.db2.gz QZCMMIUCUBLAPD-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103531347 555431598 /nfs/dbraw/zinc/43/15/98/555431598.db2.gz QZCMMIUCUBLAPD-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO CCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288087 571361424 /nfs/dbraw/zinc/36/14/24/571361424.db2.gz RWNXCLOGXUGYJO-XKEBTDTJSA-N 1 2 599.643 6.365 40 5 KKBBLO CCCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288087 571361426 /nfs/dbraw/zinc/36/14/26/571361426.db2.gz RWNXCLOGXUGYJO-XKEBTDTJSA-N 1 2 599.643 6.365 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000104329825 571379236 /nfs/dbraw/zinc/37/92/36/571379236.db2.gz SJJMIXDIJUGNSU-UHFFFAOYSA-N 1 2 538.608 6.612 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3n2)c(C)c1 ZINC000105354653 571404187 /nfs/dbraw/zinc/40/41/87/571404187.db2.gz YRLIMHUGVKYGKK-UHFFFAOYSA-N 1 2 549.056 6.912 40 5 KKBBLO O=C1CCC(=O)Nc2ccc3[nH+]c4ccccc4c(c3c2)SCCCCCCCCCCCCSc2c3ccccc3nc3ccc(cc32)N1 ZINC000150424876 571489539 /nfs/dbraw/zinc/48/95/39/571489539.db2.gz YKAWXDLHFWOICN-UHFFFAOYSA-N 1 2 700.974 11.546 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408564382 572250433 /nfs/dbraw/zinc/25/04/33/572250433.db2.gz CMCHXCHQZOMPNL-JDKFTNMGSA-N 1 2 532.811 5.794 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408564710 572250800 /nfs/dbraw/zinc/25/08/00/572250800.db2.gz FBFHUVXAZJUSBG-RRHKGSKTSA-N 1 2 572.843 5.258 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564978 572251416 /nfs/dbraw/zinc/25/14/16/572251416.db2.gz GVYSRTNOWWDAFZ-VTAXEWKNSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc2ccccc2c1 ZINC000408564978 572251417 /nfs/dbraw/zinc/25/14/17/572251417.db2.gz GVYSRTNOWWDAFZ-VTAXEWKNSA-N 1 2 523.589 5.386 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565312 572252424 /nfs/dbraw/zinc/25/24/24/572252424.db2.gz BQOLTLCPUDGQQY-JFDTUHHPSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408565312 572252427 /nfs/dbraw/zinc/25/24/27/572252427.db2.gz BQOLTLCPUDGQQY-JFDTUHHPSA-N 1 2 532.811 5.794 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Br)cc1 ZINC000408566587 572253804 /nfs/dbraw/zinc/25/38/04/572253804.db2.gz FQGMTNIKBANYCV-DLXDESGFSA-N 1 2 631.321 5.758 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408567079 572254176 /nfs/dbraw/zinc/25/41/76/572254176.db2.gz GICOJMHILWJYOY-DLXDESGFSA-N 1 2 586.870 5.648 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567779 572254572 /nfs/dbraw/zinc/25/45/72/572254572.db2.gz HJEXGBMVYLBTOT-JFDTUHHPSA-N 1 2 532.811 5.794 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408567779 572254573 /nfs/dbraw/zinc/25/45/73/572254573.db2.gz HJEXGBMVYLBTOT-JFDTUHHPSA-N 1 2 532.811 5.794 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408570685 572256525 /nfs/dbraw/zinc/25/65/25/572256525.db2.gz LWJNFNDQRQLBEC-LCILEWSWSA-N 1 2 572.843 5.258 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572675 572258008 /nfs/dbraw/zinc/25/80/08/572258008.db2.gz RSMTWMPFNVBHMH-JNXJHSTISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408572675 572258010 /nfs/dbraw/zinc/25/80/10/572258010.db2.gz RSMTWMPFNVBHMH-JNXJHSTISA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408574527 572259788 /nfs/dbraw/zinc/25/97/88/572259788.db2.gz VCYICMVWQYHCNA-AJZQZXEDSA-N 1 2 570.415 5.134 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000408576150 572261017 /nfs/dbraw/zinc/26/10/17/572261017.db2.gz XKADSZPGXYRVOI-JFDTUHHPSA-N 1 2 577.262 5.903 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103534398 1071308809 /nfs/dbraw/zinc/30/88/09/1071308809.db2.gz HZJJTVSUAGHUPD-YUUTYDCPSA-N 1 2 547.592 5.638 40 5 KKBBLO O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103534398 1071308824 /nfs/dbraw/zinc/30/88/24/1071308824.db2.gz HZJJTVSUAGHUPD-YUUTYDCPSA-N 1 2 547.592 5.638 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000029492836 553846121 /nfs/dbraw/zinc/84/61/21/553846121.db2.gz IFCRIGXJPYGPDX-UHFFFAOYSA-N 1 2 541.656 6.034 40 5 KKBBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000100134264 554226327 /nfs/dbraw/zinc/22/63/27/554226327.db2.gz DHAWIWDWAMRVLR-UHFFFAOYSA-N 1 2 607.629 7.830 40 5 KKBBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000100134264 554226329 /nfs/dbraw/zinc/22/63/29/554226329.db2.gz DHAWIWDWAMRVLR-UHFFFAOYSA-N 1 2 607.629 7.830 40 5 KKBBLO O=[N+]([O-])c1cc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)ccc1Sc1cccc2cccnc21 ZINC000059488703 554398397 /nfs/dbraw/zinc/39/83/97/554398397.db2.gz ABZCCGRAGBAQSL-HHHXNRCGSA-N 1 2 505.563 6.093 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000102370366 554916277 /nfs/dbraw/zinc/91/62/77/554916277.db2.gz NNMUSNAJXQOONC-RFMPLWHVSA-N 1 2 599.643 6.364 40 5 KKBBLO CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000102370366 554916279 /nfs/dbraw/zinc/91/62/79/554916279.db2.gz NNMUSNAJXQOONC-RFMPLWHVSA-N 1 2 599.643 6.364 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103520520 555425832 /nfs/dbraw/zinc/42/58/32/555425832.db2.gz UJXJYYUZGWGZMW-GGVMLGSCSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103520520 555425834 /nfs/dbraw/zinc/42/58/34/555425834.db2.gz UJXJYYUZGWGZMW-GGVMLGSCSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000103529144 555429673 /nfs/dbraw/zinc/42/96/73/555429673.db2.gz HJDDQLIAYWPZHU-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000103529144 555429676 /nfs/dbraw/zinc/42/96/76/555429676.db2.gz HJDDQLIAYWPZHU-YCHSVXFSSA-N 1 2 571.589 5.585 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103534147 555434461 /nfs/dbraw/zinc/43/44/61/555434461.db2.gz UYWKKVIQGBEANC-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103534147 555434463 /nfs/dbraw/zinc/43/44/63/555434463.db2.gz UYWKKVIQGBEANC-PBNWVGGGSA-N 1 2 559.553 5.716 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408563535 572249513 /nfs/dbraw/zinc/24/95/13/572249513.db2.gz AXISQPVHCFXRBU-JUQGWHLPSA-N 1 2 566.452 5.303 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000408565372 572252443 /nfs/dbraw/zinc/25/24/43/572252443.db2.gz JZOBSECKBNTFIC-GVPYKBAUSA-N 1 2 516.356 5.280 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566243 572253568 /nfs/dbraw/zinc/25/35/68/572253568.db2.gz NJOOKMYBSHHPDV-FUFVFOGCSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566243 572253570 /nfs/dbraw/zinc/25/35/70/572253570.db2.gz NJOOKMYBSHHPDV-FUFVFOGCSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566253 572253588 /nfs/dbraw/zinc/25/35/88/572253588.db2.gz NJOOKMYBSHHPDV-XQYAGUJKSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408566253 572253589 /nfs/dbraw/zinc/25/35/89/572253589.db2.gz NJOOKMYBSHHPDV-XQYAGUJKSA-N 1 2 528.392 5.149 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408567197 572254328 /nfs/dbraw/zinc/25/43/28/572254328.db2.gz GRLKDKJBZZMCKF-BABFKJTQSA-N 1 2 570.415 5.134 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000408568710 572255189 /nfs/dbraw/zinc/25/51/89/572255189.db2.gz ILBJJWBENOASTL-AHIAXLNJSA-N 1 2 621.315 6.302 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1CCC[N@@H+]12 ZINC000408569317 572255674 /nfs/dbraw/zinc/25/56/74/572255674.db2.gz VPKAVJYCMNYLEI-AWTIUKJOSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1CCC[N@H+]12 ZINC000408569317 572255679 /nfs/dbraw/zinc/25/56/79/572255679.db2.gz VPKAVJYCMNYLEI-AWTIUKJOSA-N 1 2 524.404 5.627 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408569619 572255904 /nfs/dbraw/zinc/25/59/04/572255904.db2.gz JWMRWOUWPRZMOF-DLXDESGFSA-N 1 2 525.964 5.025 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc2ccccc21 ZINC000408569997 572256201 /nfs/dbraw/zinc/25/62/01/572256201.db2.gz KNBSEPOJTMBPGN-ULDMULJASA-N 1 2 588.458 5.758 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408570032 572256203 /nfs/dbraw/zinc/25/62/03/572256203.db2.gz YEYRQNGQDMWVJL-MLSIGSLTSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@H+]12 ZINC000408570032 572256204 /nfs/dbraw/zinc/25/62/04/572256204.db2.gz YEYRQNGQDMWVJL-MLSIGSLTSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408570032 572256205 /nfs/dbraw/zinc/25/62/05/572256205.db2.gz YEYRQNGQDMWVJL-MLSIGSLTSA-N 1 2 505.574 5.473 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc4ccccc43)cc1)[C@@H]1CCC[N@H+]12 ZINC000408570032 572256206 /nfs/dbraw/zinc/25/62/06/572256206.db2.gz YEYRQNGQDMWVJL-MLSIGSLTSA-N 1 2 505.574 5.473 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000408570051 572256228 /nfs/dbraw/zinc/25/62/28/572256228.db2.gz YGBLYMLQUINLQJ-JDKFTNMGSA-N 1 2 516.356 5.280 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573072 572258631 /nfs/dbraw/zinc/25/86/31/572258631.db2.gz SKIQGGDNTZGAFE-RHLLLVCUSA-N 1 2 542.817 5.250 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408573072 572258632 /nfs/dbraw/zinc/25/86/32/572258632.db2.gz SKIQGGDNTZGAFE-RHLLLVCUSA-N 1 2 542.817 5.250 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408574442 572259621 /nfs/dbraw/zinc/25/96/21/572259621.db2.gz UVGZCQFDJLRGLE-LPSCJGLESA-N 1 2 607.288 5.912 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577388 572262007 /nfs/dbraw/zinc/26/20/07/572262007.db2.gz ZEDUKYGVTNXPMB-OZXBBSPYSA-N 1 2 558.432 5.750 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000408577388 572262008 /nfs/dbraw/zinc/26/20/08/572262008.db2.gz ZEDUKYGVTNXPMB-OZXBBSPYSA-N 1 2 558.432 5.750 40 5 KKBBLO Clc1ccc(CN2CCC[N@H+](Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc32)cc1 ZINC000019319578 553613172 /nfs/dbraw/zinc/61/31/72/553613172.db2.gz ILRCCCMLZKMQGT-UHFFFAOYSA-N 1 2 511.496 8.707 40 5 in-vitro KKBBLO Clc1ccc(CN2CCC[N@@H+](Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc32)cc1 ZINC000019319578 553613173 /nfs/dbraw/zinc/61/31/73/553613173.db2.gz ILRCCCMLZKMQGT-UHFFFAOYSA-N 1 2 511.496 8.707 40 5 in-vitro KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000101589805 554801928 /nfs/dbraw/zinc/80/19/28/554801928.db2.gz KHCJVOYEERZCRS-SPOCJGCTSA-N 1 2 599.599 5.502 40 5 KKBBLO CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000101589805 554801931 /nfs/dbraw/zinc/80/19/31/554801931.db2.gz KHCJVOYEERZCRS-SPOCJGCTSA-N 1 2 599.599 5.502 40 5 KKBBLO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103529364 555429919 /nfs/dbraw/zinc/42/99/19/555429919.db2.gz FKWLUXZNSYSCKD-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103529364 555429923 /nfs/dbraw/zinc/42/99/23/555429923.db2.gz FKWLUXZNSYSCKD-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103530479 555430683 /nfs/dbraw/zinc/43/06/83/555430683.db2.gz CZIWASWPOFICDG-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103530479 555430686 /nfs/dbraw/zinc/43/06/86/555430686.db2.gz CZIWASWPOFICDG-DZDVJMQSSA-N 1 2 576.008 6.230 40 5 KKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3n2)cc1 ZINC000104329656 571379210 /nfs/dbraw/zinc/37/92/10/571379210.db2.gz YFMFTSQWGUFHMM-UHFFFAOYSA-N 1 2 535.029 6.604 40 5 KKBBLO O=C1CCCCCCCC(=O)Nc2ccc3[nH+]c4ccccc4c(c3c2)SCCCCCCCCCSc2c3ccccc3nc3ccc(cc32)N1 ZINC000150424879 571489567 /nfs/dbraw/zinc/48/95/67/571489567.db2.gz UXKMJARRQVVROM-UHFFFAOYSA-N 1 2 729.028 12.326 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408563323 572249231 /nfs/dbraw/zinc/24/92/31/572249231.db2.gz AFLPHRQSCASXGN-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408563323 572249236 /nfs/dbraw/zinc/24/92/36/572249236.db2.gz AFLPHRQSCASXGN-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408563323 572249239 /nfs/dbraw/zinc/24/92/39/572249239.db2.gz AFLPHRQSCASXGN-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408563323 572249240 /nfs/dbraw/zinc/24/92/40/572249240.db2.gz AFLPHRQSCASXGN-CLPFNFTISA-N 1 2 524.404 5.627 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565168 572251769 /nfs/dbraw/zinc/25/17/69/572251769.db2.gz IKPQXBKVAKGTJZ-NKCAPHFPSA-N 1 2 528.392 5.149 40 5 KKBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408565168 572251771 /nfs/dbraw/zinc/25/17/71/572251771.db2.gz IKPQXBKVAKGTJZ-NKCAPHFPSA-N 1 2 528.392 5.149 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408565422 572252575 /nfs/dbraw/zinc/25/25/75/572252575.db2.gz BVLZZFZKYOSOIX-DLXDESGFSA-N 1 2 525.964 5.025 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408565424 572252663 /nfs/dbraw/zinc/25/26/63/572252663.db2.gz BVLZZFZKYOSOIX-VFICKSILSA-N 1 2 525.964 5.025 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000408565374 572252667 /nfs/dbraw/zinc/25/26/67/572252667.db2.gz JZOBSECKBNTFIC-KIHBTMOLSA-N 1 2 516.356 5.280 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000408566749 572253878 /nfs/dbraw/zinc/25/38/78/572253878.db2.gz GASNKEIYFZPSKS-RHLLLVCUSA-N 1 2 542.817 5.250 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000408567080 572254203 /nfs/dbraw/zinc/25/42/03/572254203.db2.gz GICOJMHILWJYOY-VFICKSILSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567281 572254295 /nfs/dbraw/zinc/25/42/95/572254295.db2.gz QSLAEPBAOGXIEP-VTAXEWKNSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408567281 572254297 /nfs/dbraw/zinc/25/42/97/572254297.db2.gz QSLAEPBAOGXIEP-VTAXEWKNSA-N 1 2 523.589 5.386 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1Cl ZINC000408568069 572254723 /nfs/dbraw/zinc/25/47/23/572254723.db2.gz HNADXTQXHSLVKU-VFICKSILSA-N 1 2 586.870 5.648 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568611 572255086 /nfs/dbraw/zinc/25/50/86/572255086.db2.gz ICAGWOBFPGXCLA-QWGAXZCXSA-N 1 2 542.419 5.539 40 5 KKBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1Cl ZINC000408568611 572255088 /nfs/dbraw/zinc/25/50/88/572255088.db2.gz ICAGWOBFPGXCLA-QWGAXZCXSA-N 1 2 542.419 5.539 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408568701 572255170 /nfs/dbraw/zinc/25/51/70/572255170.db2.gz IJLHICBSVFOECA-BWBSTZKSSA-N 1 2 572.843 5.258 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(Cl)c1 ZINC000408568705 572255203 /nfs/dbraw/zinc/25/52/03/572255203.db2.gz IJLHICBSVFOECA-RRHKGSKTSA-N 1 2 572.843 5.258 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1CCC[N@@H+]12 ZINC000408569324 572255681 /nfs/dbraw/zinc/25/56/81/572255681.db2.gz VPKAVJYCMNYLEI-YUHKXCSQSA-N 1 2 524.404 5.627 40 5 KKBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1CCC[N@H+]12 ZINC000408569324 572255683 /nfs/dbraw/zinc/25/56/83/572255683.db2.gz VPKAVJYCMNYLEI-YUHKXCSQSA-N 1 2 524.404 5.627 40 5 KKBBLO Cc1ccc(COc2c(Cl)cc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Cl)cc1 ZINC000408569415 572255742 /nfs/dbraw/zinc/25/57/42/572255742.db2.gz WQKIERZRQVVRAE-YNCKHVCDSA-N 1 2 512.393 5.449 40 5 KKBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408574445 572259598 /nfs/dbraw/zinc/25/95/98/572259598.db2.gz UVGZCQFDJLRGLE-NNZXVUDSSA-N 1 2 607.288 5.912 40 5 KKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000408576153 572261078 /nfs/dbraw/zinc/26/10/78/572261078.db2.gz XKADSZPGXYRVOI-NJLXRYBVSA-N 1 2 577.262 5.903 40 5 KKBBLO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000252486506 572261561 /nfs/dbraw/zinc/26/15/61/572261561.db2.gz HMMKWODAPTVAPA-UHFFFAOYSA-N 1 2 500.864 7.120 40 5 KKBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408577767 572262343 /nfs/dbraw/zinc/26/23/43/572262343.db2.gz ZUGCMDCFXDZTMX-WEODBFKCSA-N 1 2 621.315 6.302 40 5 KKBBLO