smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001542393 551684039 /nfs/dbraw/zinc/68/40/39/551684039.db2.gz FOHHNHSLJDZUGQ-RUZDIDTESA-N 1 2 500.432 8.644 50 5 world KKBALO Brc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(Br)cc2)cc1 ZINC000002345510 552098847 /nfs/dbraw/zinc/09/88/47/552098847.db2.gz PEYVEXZCNIMVOZ-UHFFFAOYSA-N 1 2 517.224 7.623 50 5 KKBALO O=C(O/C(=C\c1[nH+]ccn1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006445546 552588022 /nfs/dbraw/zinc/58/80/22/552588022.db2.gz GBIGIDKAKNELOO-HAHDFKILSA-N 1 2 504.886 5.756 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000085410174 553680309 /nfs/dbraw/zinc/68/03/09/553680309.db2.gz LLJLENBDLMTRAQ-UHFFFAOYSA-N 1 2 509.610 5.329 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1 ZINC000085410147 553680372 /nfs/dbraw/zinc/68/03/72/553680372.db2.gz OVOICAIIVIVQSR-UHFFFAOYSA-N 1 2 525.653 5.965 50 5 KKBALO O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358213 553953588 /nfs/dbraw/zinc/95/35/88/553953588.db2.gz GNTSODVFCKWKHV-LJAQVGFWSA-N 1 2 622.972 7.709 50 5 KKBALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009890 554072297 /nfs/dbraw/zinc/07/22/97/554072297.db2.gz XRSHQWCHVGZGIO-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO Cc1ccc2oc3cc(NCC[NH+]4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100922585 554522329 /nfs/dbraw/zinc/52/23/29/554522329.db2.gz BEWYKKCSLRSZPC-UHFFFAOYSA-N 1 2 530.628 5.483 50 5 KKBALO 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 ZINC000101589838 554801985 /nfs/dbraw/zinc/80/19/85/554801985.db2.gz XIRUWOOZGAGXCD-SOOJPDKZSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101589838 554801986 /nfs/dbraw/zinc/80/19/86/554801986.db2.gz XIRUWOOZGAGXCD-SOOJPDKZSA-N 1 2 599.599 5.502 50 5 KKBALO 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+]21 ZINC000101674127 554827625 /nfs/dbraw/zinc/82/76/25/554827625.db2.gz QZCMMIUCUBLAPD-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO 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+]21 ZINC000101674127 554827628 /nfs/dbraw/zinc/82/76/28/554827628.db2.gz QZCMMIUCUBLAPD-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000101729210 554833251 /nfs/dbraw/zinc/83/32/51/554833251.db2.gz KWJMEJQKJAGIID-UHFFFAOYSA-N 1 2 579.623 6.676 50 5 KKBALO 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 ZINC000102370359 554916235 /nfs/dbraw/zinc/91/62/35/554916235.db2.gz NNMUSNAJXQOONC-XWSGIVAFSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000102370359 554916238 /nfs/dbraw/zinc/91/62/38/554916238.db2.gz NNMUSNAJXQOONC-XWSGIVAFSA-N 1 2 599.643 6.364 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103065730 555246104 /nfs/dbraw/zinc/24/61/04/555246104.db2.gz ZEOHJVRGZYKPMB-UHFFFAOYSA-N 1 2 579.632 6.072 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000103087279 555265790 /nfs/dbraw/zinc/26/57/90/555265790.db2.gz LKZNAASPZDSRSW-UHFFFAOYSA-N 1 2 537.576 5.136 50 5 KKBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000103359602 555364401 /nfs/dbraw/zinc/36/44/01/555364401.db2.gz UYBSFTLTQPSUEY-UHFFFAOYSA-N 1 2 622.534 6.390 50 5 KKBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360323 555364668 /nfs/dbraw/zinc/36/46/68/555364668.db2.gz XTFNSDOJVXILRS-UHFFFAOYSA-N 1 2 552.034 6.188 50 5 KKBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000103415690 555397567 /nfs/dbraw/zinc/39/75/67/555397567.db2.gz YVIIFNCHZZQVIZ-AREMUKBSSA-N 1 2 580.607 5.587 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000103418889 555398647 /nfs/dbraw/zinc/39/86/47/555398647.db2.gz OMUVPMJBJSUUGU-UHFFFAOYSA-N 1 2 621.641 6.102 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000103428504 555411019 /nfs/dbraw/zinc/41/10/19/555411019.db2.gz QWNMZRCWWSWEJB-UHFFFAOYSA-N 1 2 585.661 5.531 50 5 KKBALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103428631 555411442 /nfs/dbraw/zinc/41/14/42/555411442.db2.gz PLGZCQAJJCPGHU-LSYYVWMOSA-N 1 2 553.663 5.426 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103434743 555417293 /nfs/dbraw/zinc/41/72/93/555417293.db2.gz WCZPMOYRLYKGIH-UHFFFAOYSA-N 1 2 589.696 6.054 50 5 KKBALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000150405134 571479247 /nfs/dbraw/zinc/47/92/47/571479247.db2.gz ZTHKRJJAVVZQCJ-UHFFFAOYSA-N 1 2 638.750 5.658 50 5 KKBALO Cc1ccc2[nH]c3c(cc(NCC[N@@H+]4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008744419 553134227 /nfs/dbraw/zinc/13/42/27/553134227.db2.gz LMZJMSBHEVNLRS-UHFFFAOYSA-N 1 2 501.586 5.720 50 5 KKBALO Cc1ccc2[nH]c3c(cc(NCC[N@H+]4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008744419 553134229 /nfs/dbraw/zinc/13/42/29/553134229.db2.gz LMZJMSBHEVNLRS-UHFFFAOYSA-N 1 2 501.586 5.720 50 5 KKBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020108246 553691146 /nfs/dbraw/zinc/69/11/46/553691146.db2.gz RCNNCAQSTYZETF-LJAQVGFWSA-N 1 2 515.610 6.081 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096289493 553741363 /nfs/dbraw/zinc/74/13/63/553741363.db2.gz JDPVRKSPMGEMDX-UHFFFAOYSA-N 1 2 511.626 5.494 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096289494 553741411 /nfs/dbraw/zinc/74/14/11/553741411.db2.gz LYLQXWCGFCVUTL-UHFFFAOYSA-N 1 2 523.637 5.638 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)cc1 ZINC000096292292 553745920 /nfs/dbraw/zinc/74/59/20/553745920.db2.gz CODNZDLXWIONNL-UHFFFAOYSA-N 1 2 525.609 5.079 50 5 KKBALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317105 553749788 /nfs/dbraw/zinc/74/97/88/553749788.db2.gz OXCBDIFWRVUIBM-GOSISDBHSA-N 1 2 508.022 5.413 50 5 KKBALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317584 553750506 /nfs/dbraw/zinc/75/05/06/553750506.db2.gz RLTASEPQJYTWOE-UHFFFAOYSA-N 1 2 506.006 5.031 50 5 KKBALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317933 553751069 /nfs/dbraw/zinc/75/10/69/553751069.db2.gz NYSBICFTEIJRJJ-UHFFFAOYSA-N 1 2 508.022 5.277 50 5 KKBALO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097966089 553907013 /nfs/dbraw/zinc/90/70/13/553907013.db2.gz KMZNMJBMSDYLFW-UHFFFAOYSA-N 1 2 593.478 5.809 50 5 KKBALO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000035887900 554089108 /nfs/dbraw/zinc/08/91/08/554089108.db2.gz PLMAJQIGXVRUEQ-UHFFFAOYSA-N 1 2 507.594 5.222 50 5 KKBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385044 554238948 /nfs/dbraw/zinc/23/89/48/554238948.db2.gz XPVVBLABJLVHOP-UHFFFAOYSA-N 1 2 517.589 5.535 50 5 KKBALO C[C@@H]1C[NH+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@@H](C)O1 ZINC000101025702 554563870 /nfs/dbraw/zinc/56/38/70/554563870.db2.gz ZPTUJUIJPSRSCZ-WOJBJXKFSA-N 1 2 539.676 6.150 50 5 KKBALO 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 ZINC000101673537 554827158 /nfs/dbraw/zinc/82/71/58/554827158.db2.gz CHZRWCNJNSGYPL-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000101673537 554827160 /nfs/dbraw/zinc/82/71/60/554827160.db2.gz CHZRWCNJNSGYPL-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000101674005 554827498 /nfs/dbraw/zinc/82/74/98/554827498.db2.gz LFXOAIZPQLAAIT-GGKJBDKJSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000101674005 554827502 /nfs/dbraw/zinc/82/75/02/554827502.db2.gz LFXOAIZPQLAAIT-GGKJBDKJSA-N 1 2 555.590 5.885 50 5 KKBALO CCOC(=O)[C@@H]1CCC[N@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449547 554931293 /nfs/dbraw/zinc/93/12/93/554931293.db2.gz JMDJFLPCXIDHKZ-HXUWFJFHSA-N 1 2 567.686 5.925 50 5 KKBALO CCOC(=O)[C@@H]1CCC[N@@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449547 554931297 /nfs/dbraw/zinc/93/12/97/554931297.db2.gz JMDJFLPCXIDHKZ-HXUWFJFHSA-N 1 2 567.686 5.925 50 5 KKBALO COc1ccccc1N1CC[NH+](CCCNc2cc3oc4cccc(C)c4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102467735 554935919 /nfs/dbraw/zinc/93/59/19/554935919.db2.gz GNNYXMRTKLSICA-UHFFFAOYSA-N 1 2 574.681 5.882 50 5 KKBALO CCC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000102791730 555069249 /nfs/dbraw/zinc/06/92/49/555069249.db2.gz NFUCFVLAOLNWCC-UHFFFAOYSA-N 1 2 537.542 5.650 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103065701 555246112 /nfs/dbraw/zinc/24/61/12/555246112.db2.gz AROCCGPCSRWWPY-LITSAYRRSA-N 1 2 597.716 5.825 50 5 KKBALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087357 555266015 /nfs/dbraw/zinc/26/60/15/555266015.db2.gz UEXOBLJBICSYCV-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103087388 555266051 /nfs/dbraw/zinc/26/60/51/555266051.db2.gz ZTPUSRHXHGSYEN-UHFFFAOYSA-N 1 2 565.605 5.682 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103087342 555266056 /nfs/dbraw/zinc/26/60/56/555266056.db2.gz BOVMJLCSDAFDIO-UHFFFAOYSA-N 1 2 582.060 6.197 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103359614 555364339 /nfs/dbraw/zinc/36/43/39/555364339.db2.gz KRLCHKAENDPBLA-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103372939 555368090 /nfs/dbraw/zinc/36/80/90/555368090.db2.gz JMEBMHUSCRYMFQ-UHFFFAOYSA-N 1 2 547.615 5.543 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103424877 555405547 /nfs/dbraw/zinc/40/55/47/555405547.db2.gz DIYWRKOYZCXEMW-UHFFFAOYSA-N 1 2 545.643 6.151 50 5 KKBALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103428634 555411334 /nfs/dbraw/zinc/41/13/34/555411334.db2.gz PLGZCQAJJCPGHU-NAKRPHOHSA-N 1 2 553.663 5.426 50 5 KKBALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103428633 555411341 /nfs/dbraw/zinc/41/13/41/555411341.db2.gz PLGZCQAJJCPGHU-LEAFIULHSA-N 1 2 553.663 5.426 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc6cccnc65)CC4)n3c2)c1 ZINC000150475719 571510842 /nfs/dbraw/zinc/51/08/42/571510842.db2.gz WJIVMOGGERWWNW-UHFFFAOYSA-N 1 2 632.746 6.248 50 5 KKBALO 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 ZINC000229644706 572158961 /nfs/dbraw/zinc/15/89/61/572158961.db2.gz UJXJYYUZGWGZMW-NIKYWZLZSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000229644706 572158965 /nfs/dbraw/zinc/15/89/65/572158965.db2.gz UJXJYYUZGWGZMW-NIKYWZLZSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000247302864 572240971 /nfs/dbraw/zinc/24/09/71/572240971.db2.gz FNXRVTBRAAEYRE-YCAMKHIRSA-N 1 2 549.370 5.056 50 5 KKBALO 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 ZINC000247302864 572240972 /nfs/dbraw/zinc/24/09/72/572240972.db2.gz FNXRVTBRAAEYRE-YCAMKHIRSA-N 1 2 549.370 5.056 50 5 KKBALO 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 ZINC000248114032 572253933 /nfs/dbraw/zinc/25/39/33/572253933.db2.gz AFMJNMFGJOBXNT-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248114032 572253934 /nfs/dbraw/zinc/25/39/34/572253934.db2.gz AFMJNMFGJOBXNT-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2 ZINC000022077984 1069762629 /nfs/dbraw/zinc/76/26/29/1069762629.db2.gz YSOJGHIVNDFUHW-NDEPHWFRSA-N 1 2 504.970 6.673 50 5 KKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2 ZINC000022077984 1069762643 /nfs/dbraw/zinc/76/26/43/1069762643.db2.gz YSOJGHIVNDFUHW-NDEPHWFRSA-N 1 2 504.970 6.673 50 5 KKBALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)cc1Cl ZINC000001428252 551669736 /nfs/dbraw/zinc/66/97/36/551669736.db2.gz SGYNQWFJLXZJFD-RUZDIDTESA-N 1 2 563.954 5.271 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096288268 553739431 /nfs/dbraw/zinc/73/94/31/553739431.db2.gz GMSFZLIGWMIBLL-UHFFFAOYSA-N 1 2 517.589 5.535 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000096292437 553746531 /nfs/dbraw/zinc/74/65/31/553746531.db2.gz ASJBKJSKTQNUHY-UHFFFAOYSA-N 1 2 523.637 5.719 50 5 KKBALO O=C(O/C(=C/c1[nH+]ccn1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000033922126 553976510 /nfs/dbraw/zinc/97/65/10/553976510.db2.gz GBIGIDKAKNELOO-HZHRSRAPSA-N 1 2 504.886 5.756 50 5 KKBALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009891 554072314 /nfs/dbraw/zinc/07/23/14/554072314.db2.gz BCZUEZKSQWZNOU-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO COc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000098010735 554074075 /nfs/dbraw/zinc/07/40/75/554074075.db2.gz HEKHVUAMOJFOGG-UHFFFAOYSA-N 1 2 541.633 5.399 50 5 KKBALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887904 554089105 /nfs/dbraw/zinc/08/91/05/554089105.db2.gz JJBJGBRXSVNCQB-UHFFFAOYSA-N 1 2 501.631 5.288 50 5 KKBALO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCC[NH+]3CCN(c4ccccc4)CC3)c12 ZINC000101028046 554564274 /nfs/dbraw/zinc/56/42/74/554564274.db2.gz ITDCVEZJJBMOIR-UHFFFAOYSA-N 1 2 530.628 5.565 50 5 KKBALO 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+]21 ZINC000101165848 554661032 /nfs/dbraw/zinc/66/10/32/554661032.db2.gz FNXRVTBRAAEYRE-KIHHCIJBSA-N 1 2 549.370 5.056 50 5 KKBALO 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+]21 ZINC000101165848 554661034 /nfs/dbraw/zinc/66/10/34/554661034.db2.gz FNXRVTBRAAEYRE-KIHHCIJBSA-N 1 2 549.370 5.056 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)cc1 ZINC000101620089 554808539 /nfs/dbraw/zinc/80/85/39/554808539.db2.gz NTTOCPALHDYAAF-UHFFFAOYSA-N 1 2 559.626 5.737 50 5 KKBALO 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 ZINC000101673243 554826680 /nfs/dbraw/zinc/82/66/80/554826680.db2.gz HJDDQLIAYWPZHU-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000101673243 554826683 /nfs/dbraw/zinc/82/66/83/554826683.db2.gz HJDDQLIAYWPZHU-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673788 554827361 /nfs/dbraw/zinc/82/73/61/554827361.db2.gz FKWLUXZNSYSCKD-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673788 554827363 /nfs/dbraw/zinc/82/73/63/554827363.db2.gz FKWLUXZNSYSCKD-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000101729220 554833165 /nfs/dbraw/zinc/83/31/65/554833165.db2.gz YNCKKDASATUQOB-UHFFFAOYSA-N 1 2 541.652 5.666 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103065779 555246304 /nfs/dbraw/zinc/24/63/04/555246304.db2.gz KQUWSBGRRZQXMU-UHFFFAOYSA-N 1 2 567.671 5.995 50 5 KKBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000103074120 555253725 /nfs/dbraw/zinc/25/37/25/555253725.db2.gz JFBHDXZGMMFKPJ-UHFFFAOYSA-N 1 2 532.025 5.736 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103372279 555367452 /nfs/dbraw/zinc/36/74/52/555367452.db2.gz RLAMGGUJJPRRCX-UHFFFAOYSA-N 1 2 531.616 5.843 50 5 KKBALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103408766 555394685 /nfs/dbraw/zinc/39/46/85/555394685.db2.gz NBSDPBUVCOPWGW-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000103421367 555402296 /nfs/dbraw/zinc/40/22/96/555402296.db2.gz ZCBJGJQJJXGSCN-UHFFFAOYSA-N 1 2 575.669 6.160 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000103428534 555411037 /nfs/dbraw/zinc/41/10/37/555411037.db2.gz HVDCVZOPDNZQGA-UHFFFAOYSA-N 1 2 618.115 5.745 50 5 KKBALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)C1 ZINC000103434631 555416988 /nfs/dbraw/zinc/41/69/88/555416988.db2.gz IKGZNYJQTJDZIN-WNJJXGMVSA-N 1 2 581.717 6.043 50 5 KKBALO 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 ZINC000103529135 555429649 /nfs/dbraw/zinc/42/96/49/555429649.db2.gz HJDDQLIAYWPZHU-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000103529135 555429651 /nfs/dbraw/zinc/42/96/51/555429651.db2.gz HJDDQLIAYWPZHU-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000150515846 571520005 /nfs/dbraw/zinc/52/00/05/571520005.db2.gz ZCWOKVPSVCANPY-UHFFFAOYSA-N 1 2 632.142 6.135 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247302661 572240844 /nfs/dbraw/zinc/24/08/44/572240844.db2.gz FKWLUXZNSYSCKD-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247302661 572240847 /nfs/dbraw/zinc/24/08/47/572240847.db2.gz FKWLUXZNSYSCKD-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247337013 572241546 /nfs/dbraw/zinc/24/15/46/572241546.db2.gz QZCMMIUCUBLAPD-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247337013 572241548 /nfs/dbraw/zinc/24/15/48/572241548.db2.gz QZCMMIUCUBLAPD-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247347192 572241822 /nfs/dbraw/zinc/24/18/22/572241822.db2.gz UYWKKVIQGBEANC-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247347192 572241825 /nfs/dbraw/zinc/24/18/25/572241825.db2.gz UYWKKVIQGBEANC-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000248177906 572256412 /nfs/dbraw/zinc/25/64/12/572256412.db2.gz ZYXGEGNZIYMEEU-GGVMLGSCSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000248177906 572256414 /nfs/dbraw/zinc/25/64/14/572256414.db2.gz ZYXGEGNZIYMEEU-GGVMLGSCSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000229609646 1071251089 /nfs/dbraw/zinc/25/10/89/1071251089.db2.gz HZJJTVSUAGHUPD-XLCRYHPNSA-N 1 2 547.592 5.638 50 5 KKBALO 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 ZINC000229609646 1071251094 /nfs/dbraw/zinc/25/10/94/1071251094.db2.gz HZJJTVSUAGHUPD-XLCRYHPNSA-N 1 2 547.592 5.638 50 5 KKBALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001069378 551602543 /nfs/dbraw/zinc/60/25/43/551602543.db2.gz XORNXCZFKTUTLB-XMMPIXPASA-N 1 2 519.945 5.543 50 5 KKBALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002660274 552150249 /nfs/dbraw/zinc/15/02/49/552150249.db2.gz FZQLQUBOKORELR-HNNXBMFYSA-N 1 2 519.002 5.246 50 5 KKBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009875 554072006 /nfs/dbraw/zinc/07/20/06/554072006.db2.gz ABOCIYDRZMJFED-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO C[C@@H]1C[N@@H+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@H](C)O1 ZINC000101025694 554563852 /nfs/dbraw/zinc/56/38/52/554563852.db2.gz ZPTUJUIJPSRSCZ-BGYRXZFFSA-N 1 2 539.676 6.150 50 5 KKBALO C[C@@H]1C[N@H+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@H](C)O1 ZINC000101025694 554563854 /nfs/dbraw/zinc/56/38/54/554563854.db2.gz ZPTUJUIJPSRSCZ-BGYRXZFFSA-N 1 2 539.676 6.150 50 5 KKBALO 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 ZINC000101127735 554646238 /nfs/dbraw/zinc/64/62/38/554646238.db2.gz QJTICNCAZQDWIA-QUMGSSFMSA-N 1 2 542.979 5.019 50 5 KKBALO 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 ZINC000101127735 554646241 /nfs/dbraw/zinc/64/62/41/554646241.db2.gz QJTICNCAZQDWIA-QUMGSSFMSA-N 1 2 542.979 5.019 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)cc1 ZINC000101619931 554808127 /nfs/dbraw/zinc/80/81/27/554808127.db2.gz TZZWHNOHAZJFLQ-UHFFFAOYSA-N 1 2 604.623 5.645 50 5 KKBALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000102945202 555171693 /nfs/dbraw/zinc/17/16/93/555171693.db2.gz QZAXKPYELMHLEY-UHFFFAOYSA-N 1 2 567.671 5.391 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103087248 555265838 /nfs/dbraw/zinc/26/58/38/555265838.db2.gz GBUACEOITCHEQV-IRPSRAIASA-N 1 2 583.689 5.435 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000103360264 555364596 /nfs/dbraw/zinc/36/45/96/555364596.db2.gz WDXGZJGDCAILPV-UHFFFAOYSA-N 1 2 611.724 5.790 50 5 KKBALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360281 555364634 /nfs/dbraw/zinc/36/46/34/555364634.db2.gz GBGXWFCRQFFNMZ-YWEHKCAJSA-N 1 2 588.108 6.079 50 5 KKBALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371825 555367244 /nfs/dbraw/zinc/36/72/44/555367244.db2.gz NNTZKQONVOSKGK-YWEHKCAJSA-N 1 2 621.660 6.445 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103379980 555371539 /nfs/dbraw/zinc/37/15/39/555371539.db2.gz ITSBACKPAOWFAX-UHFFFAOYSA-N 1 2 563.633 6.290 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103424770 555405141 /nfs/dbraw/zinc/40/51/41/555405141.db2.gz AKCKOPIEZUMOSI-UHFFFAOYSA-N 1 2 545.643 6.151 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000103428602 555411397 /nfs/dbraw/zinc/41/13/97/555411397.db2.gz LOLOZJARIRJFLO-UHFFFAOYSA-N 1 2 622.534 6.390 50 5 KKBALO 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 ZINC000103533401 555433752 /nfs/dbraw/zinc/43/37/52/555433752.db2.gz ZYXGEGNZIYMEEU-FVYOSNSJSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000103533401 555433753 /nfs/dbraw/zinc/43/37/53/555433753.db2.gz ZYXGEGNZIYMEEU-FVYOSNSJSA-N 1 2 555.590 5.885 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229641240 572158375 /nfs/dbraw/zinc/15/83/75/572158375.db2.gz OYDUHNVBJBYTNM-GYPIRZFJSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229641240 572158378 /nfs/dbraw/zinc/15/83/78/572158378.db2.gz OYDUHNVBJBYTNM-GYPIRZFJSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229969807 572175477 /nfs/dbraw/zinc/17/54/77/572175477.db2.gz SBACVMWRUYNGQB-FVYOSNSJSA-N 1 2 585.572 5.305 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229969807 572175481 /nfs/dbraw/zinc/17/54/81/572175481.db2.gz SBACVMWRUYNGQB-FVYOSNSJSA-N 1 2 585.572 5.305 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989827 572177014 /nfs/dbraw/zinc/17/70/14/572177014.db2.gz YYPROOUPLMEMIX-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989827 572177017 /nfs/dbraw/zinc/17/70/17/572177017.db2.gz YYPROOUPLMEMIX-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247297542 572241026 /nfs/dbraw/zinc/24/10/26/572241026.db2.gz CZIWASWPOFICDG-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247297542 572241028 /nfs/dbraw/zinc/24/10/28/572241028.db2.gz CZIWASWPOFICDG-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247347202 572241994 /nfs/dbraw/zinc/24/19/94/572241994.db2.gz UYWKKVIQGBEANC-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247347202 572241996 /nfs/dbraw/zinc/24/19/96/572241996.db2.gz UYWKKVIQGBEANC-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000248125843 572254467 /nfs/dbraw/zinc/25/44/67/572254467.db2.gz HJDDQLIAYWPZHU-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248125843 572254468 /nfs/dbraw/zinc/25/44/68/572254468.db2.gz HJDDQLIAYWPZHU-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000253375150 572282306 /nfs/dbraw/zinc/28/23/06/572282306.db2.gz OSKNEXCNOWJMKO-CPONHVLOSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253375150 572282307 /nfs/dbraw/zinc/28/23/07/572282307.db2.gz OSKNEXCNOWJMKO-CPONHVLOSA-N 1 2 599.643 6.364 50 5 KKBALO Cc1c(-c2ccc([C@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4[nH+]c5ccccc5n43)o2)cccc1[N+](=O)[O-] ZINC000001068705 551602616 /nfs/dbraw/zinc/60/26/16/551602616.db2.gz PQTFXGQUXPTZFN-MHZLTWQESA-N 1 2 505.534 6.441 50 5 KKBALO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000001316290 551640776 /nfs/dbraw/zinc/64/07/76/551640776.db2.gz QJTICNCAZQDWIA-BKKFENPESA-N 1 2 542.979 5.019 50 5 KKBALO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000001316290 551640778 /nfs/dbraw/zinc/64/07/78/551640778.db2.gz QJTICNCAZQDWIA-BKKFENPESA-N 1 2 542.979 5.019 50 5 KKBALO CCOc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)cc1 ZINC000009473230 553270760 /nfs/dbraw/zinc/27/07/60/553270760.db2.gz XIJUZUZCLDNXKZ-UHFFFAOYSA-N 1 2 507.413 5.928 50 5 KKBALO Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)Nc4c5ccccc5[nH+]c5ccccc54)cc32)cc1 ZINC000020385816 553643828 /nfs/dbraw/zinc/64/38/28/553643828.db2.gz GVZQWZOFBLGKSD-UHFFFAOYSA-N 1 2 504.615 6.401 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1 ZINC000096292430 553746155 /nfs/dbraw/zinc/74/61/55/553746155.db2.gz MZVJWVHUWPSVET-UHFFFAOYSA-N 1 2 525.653 5.965 50 5 KKBALO COc1ccccc1N1CCN(C(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)CC1 ZINC000033357843 553951406 /nfs/dbraw/zinc/95/14/06/553951406.db2.gz JSADRCITGHKDCB-UHFFFAOYSA-N 1 2 562.493 5.248 50 5 KKBALO CCOC(=O)CSc1ccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] ZINC000033358217 553953649 /nfs/dbraw/zinc/95/36/49/553953649.db2.gz ALTVYPXWGGJCBP-HHHXNRCGSA-N 1 2 554.068 5.451 50 5 KKBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000100097690 554218948 /nfs/dbraw/zinc/21/89/48/554218948.db2.gz VKTGCJVCOJANOJ-QFIPXVFZSA-N 1 2 520.895 6.087 50 5 KKBALO COc1ccc(CCNC(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)cc1OC ZINC000050861798 554328152 /nfs/dbraw/zinc/32/81/52/554328152.db2.gz HPGMMHVMQBDSBY-UHFFFAOYSA-N 1 2 551.466 5.266 50 5 KKBALO 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 ZINC000101669688 554823127 /nfs/dbraw/zinc/82/31/27/554823127.db2.gz OSKNEXCNOWJMKO-UOWMXVQPSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000101669688 554823130 /nfs/dbraw/zinc/82/31/30/554823130.db2.gz OSKNEXCNOWJMKO-UOWMXVQPSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000101671314 554824720 /nfs/dbraw/zinc/82/47/20/554824720.db2.gz ZYXGEGNZIYMEEU-GGKJBDKJSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000101671314 554824724 /nfs/dbraw/zinc/82/47/24/554824724.db2.gz ZYXGEGNZIYMEEU-GGKJBDKJSA-N 1 2 555.590 5.885 50 5 KKBALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000101780685 554838240 /nfs/dbraw/zinc/83/82/40/554838240.db2.gz BJWAVKNIMMMAKJ-UHFFFAOYSA-N 1 2 551.569 5.896 50 5 KKBALO COc1ccccc1N1CC[NH+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102468875 554936174 /nfs/dbraw/zinc/93/61/74/554936174.db2.gz NTHOEGRHNCNMGA-UHFFFAOYSA-N 1 2 560.654 5.574 50 5 KKBALO O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000102770009 555057505 /nfs/dbraw/zinc/05/75/05/555057505.db2.gz XHMHSGDWLVTKMI-GDLZYMKVSA-N 1 2 578.521 7.600 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103065762 555246116 /nfs/dbraw/zinc/24/61/16/555246116.db2.gz ODHNTTITBVFRSB-UHFFFAOYSA-N 1 2 579.632 6.072 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103065677 555246130 /nfs/dbraw/zinc/24/61/30/555246130.db2.gz HZFSDDPSBSDBBO-UHFFFAOYSA-N 1 2 605.695 5.836 50 5 KKBALO O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103087425 555266067 /nfs/dbraw/zinc/26/60/67/555266067.db2.gz DYXHPWRAMNBOTB-UHFFFAOYSA-N 1 2 588.089 5.736 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103087362 555266101 /nfs/dbraw/zinc/26/61/01/555266101.db2.gz SVQYRKWYFRSFOB-UHFFFAOYSA-N 1 2 577.641 5.552 50 5 KKBALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360368 555364584 /nfs/dbraw/zinc/36/45/84/555364584.db2.gz CBHPMWZNKFCHTL-UHFFFAOYSA-N 1 2 558.063 6.249 50 5 KKBALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360277 555364684 /nfs/dbraw/zinc/36/46/84/555364684.db2.gz GBGXWFCRQFFNMZ-UFHPHHKVSA-N 1 2 588.108 6.079 50 5 KKBALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360351 555364705 /nfs/dbraw/zinc/36/47/05/555364705.db2.gz MIRRKSQIDKGWLS-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103372638 555367674 /nfs/dbraw/zinc/36/76/74/555367674.db2.gz RJFLWTCPJBWUCW-UHFFFAOYSA-N 1 2 563.633 6.290 50 5 KKBALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103372983 555368063 /nfs/dbraw/zinc/36/80/63/555368063.db2.gz CXULTXDBVSRDET-UHFFFAOYSA-N 1 2 585.586 6.553 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000103379883 555371530 /nfs/dbraw/zinc/37/15/30/555371530.db2.gz FARGOOLHEYIYLH-UHFFFAOYSA-N 1 2 537.664 6.028 50 5 KKBALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385166 555373768 /nfs/dbraw/zinc/37/37/68/555373768.db2.gz SMCLUPNXRQGDEG-UHFFFAOYSA-N 1 2 586.479 6.841 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385136 555373789 /nfs/dbraw/zinc/37/37/89/555373789.db2.gz ADSCWILGIOPQIA-UHFFFAOYSA-N 1 2 597.031 6.096 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103418855 555398787 /nfs/dbraw/zinc/39/87/87/555398787.db2.gz YLMVVTBQNWSQOY-UHFFFAOYSA-N 1 2 581.698 5.700 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103428492 555411063 /nfs/dbraw/zinc/41/10/63/555411063.db2.gz YBKBDNGRNMHVBN-UHFFFAOYSA-N 1 2 566.061 6.496 50 5 KKBALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103428583 555411364 /nfs/dbraw/zinc/41/13/64/555411364.db2.gz OGWZMYMMCGRZAU-LITSAYRRSA-N 1 2 567.690 5.734 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103434715 555417054 /nfs/dbraw/zinc/41/70/54/555417054.db2.gz KEGZKYWMFLFNEH-UHFFFAOYSA-N 1 2 581.698 5.700 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103434718 555417073 /nfs/dbraw/zinc/41/70/73/555417073.db2.gz XWWFTWFYSGOTPM-UHFFFAOYSA-N 1 2 551.672 6.213 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103434733 555417361 /nfs/dbraw/zinc/41/73/61/555417361.db2.gz RYWQSDCCLYECQJ-UHFFFAOYSA-N 1 2 563.633 6.290 50 5 KKBALO 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 ZINC000103526424 555428656 /nfs/dbraw/zinc/42/86/56/555428656.db2.gz CBXSBQLRTDYRMY-KCQQKVKYSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000103526424 555428659 /nfs/dbraw/zinc/42/86/59/555428659.db2.gz CBXSBQLRTDYRMY-KCQQKVKYSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000103527139 555429038 /nfs/dbraw/zinc/42/90/38/555429038.db2.gz AFMJNMFGJOBXNT-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000103527139 555429040 /nfs/dbraw/zinc/42/90/40/555429040.db2.gz AFMJNMFGJOBXNT-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000106284462 571411733 /nfs/dbraw/zinc/41/17/33/571411733.db2.gz DSGICYKSWDMAOG-UHFFFAOYSA-N 1 2 618.115 5.745 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)n3c2)c1 ZINC000150405167 571479257 /nfs/dbraw/zinc/47/92/57/571479257.db2.gz VDKJUUFQAAEOHO-UHFFFAOYSA-N 1 2 654.749 5.440 50 5 KKBALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150441828 571498630 /nfs/dbraw/zinc/49/86/30/571498630.db2.gz CGDKHSRUCPDFOI-UHFFFAOYSA-N 1 2 657.837 6.573 50 5 KKBALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150441828 571498633 /nfs/dbraw/zinc/49/86/33/571498633.db2.gz CGDKHSRUCPDFOI-UHFFFAOYSA-N 1 2 657.837 6.573 50 5 KKBALO 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 ZINC000248154987 572255982 /nfs/dbraw/zinc/25/59/82/572255982.db2.gz LFXOAIZPQLAAIT-YRAGKPRHSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000248154987 572255983 /nfs/dbraw/zinc/25/59/83/572255983.db2.gz LFXOAIZPQLAAIT-YRAGKPRHSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000248376252 572258572 /nfs/dbraw/zinc/25/85/72/572258572.db2.gz CBXSBQLRTDYRMY-NLCLVCPQSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000248376252 572258573 /nfs/dbraw/zinc/25/85/73/572258573.db2.gz CBXSBQLRTDYRMY-NLCLVCPQSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000253373068 572282132 /nfs/dbraw/zinc/28/21/32/572282132.db2.gz HPEVXTCHWZUTIR-MXMCVKMKSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253373068 572282134 /nfs/dbraw/zinc/28/21/34/572282134.db2.gz HPEVXTCHWZUTIR-MXMCVKMKSA-N 1 2 599.643 6.364 50 5 KKBALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230018527 1071247953 /nfs/dbraw/zinc/24/79/53/1071247953.db2.gz BTNNBBAJKPBJBU-CKPORNQBSA-N 1 2 541.563 5.577 50 5 KKBALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230018527 1071247958 /nfs/dbraw/zinc/24/79/58/1071247958.db2.gz BTNNBBAJKPBJBU-CKPORNQBSA-N 1 2 541.563 5.577 50 5 KKBALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000001067376 551602171 /nfs/dbraw/zinc/60/21/71/551602171.db2.gz KPAZWRDOQPLQOY-UHFFFAOYSA-N 1 2 503.511 5.021 50 5 KKBALO CCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000001431403 551670459 /nfs/dbraw/zinc/67/04/59/551670459.db2.gz PLEFMHSEYNVOKB-SANMLTNESA-N 1 2 563.998 5.941 50 5 KKBALO CCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000001431404 551670485 /nfs/dbraw/zinc/67/04/85/551670485.db2.gz PLEFMHSEYNVOKB-AREMUKBSSA-N 1 2 563.998 5.941 50 5 KKBALO C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002660275 552150269 /nfs/dbraw/zinc/15/02/69/552150269.db2.gz FZQLQUBOKORELR-OAHLLOKOSA-N 1 2 519.002 5.246 50 5 KKBALO Cc1ccc(-c2ccc([C@@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4[nH+]c5ccccc5n43)o2)cc1[N+](=O)[O-] ZINC000012462452 553367306 /nfs/dbraw/zinc/36/73/06/553367306.db2.gz XBZFCUZMAJJKJC-HHHXNRCGSA-N 1 2 505.534 6.441 50 5 KKBALO O=C(c1sccc1Oc1ccc(F)cc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020219090 553614819 /nfs/dbraw/zinc/61/48/19/553614819.db2.gz ZBDMLRCELDSKSX-UHFFFAOYSA-N 1 2 517.582 6.135 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)cc1 ZINC000085421944 553681440 /nfs/dbraw/zinc/68/14/40/553681440.db2.gz DFLHCKJXOSTSPC-UHFFFAOYSA-N 1 2 527.625 5.275 50 5 KKBALO O=c1c2ccccc2nc(SCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1-c1ccccc1 ZINC000033354073 553928458 /nfs/dbraw/zinc/92/84/58/553928458.db2.gz YZLOHBBRWKHINX-UHFFFAOYSA-N 1 2 555.582 5.227 50 5 KKBALO O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358212 553953718 /nfs/dbraw/zinc/95/37/18/553953718.db2.gz BFEBECVOZKYAMR-GDLZYMKVSA-N 1 2 562.066 7.086 50 5 KKBALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384747 554238814 /nfs/dbraw/zinc/23/88/14/554238814.db2.gz BAWVWCNAWNPFIR-UHFFFAOYSA-N 1 2 509.610 5.411 50 5 KKBALO 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 ZINC000101589800 554801955 /nfs/dbraw/zinc/80/19/55/554801955.db2.gz KHCJVOYEERZCRS-SOOJPDKZSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101589800 554801956 /nfs/dbraw/zinc/80/19/56/554801956.db2.gz KHCJVOYEERZCRS-SOOJPDKZSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101591375 554802792 /nfs/dbraw/zinc/80/27/92/554802792.db2.gz XIRUWOOZGAGXCD-CXNUKBDRSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101591375 554802794 /nfs/dbraw/zinc/80/27/94/554802794.db2.gz XIRUWOOZGAGXCD-CXNUKBDRSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101672301 554825919 /nfs/dbraw/zinc/82/59/19/554825919.db2.gz NNMUSNAJXQOONC-UOWMXVQPSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000101672301 554825920 /nfs/dbraw/zinc/82/59/20/554825920.db2.gz NNMUSNAJXQOONC-UOWMXVQPSA-N 1 2 599.643 6.364 50 5 KKBALO COc1ccccc1N1CC[NH+](CCCNc2cc3oc4ccc(C)cc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102477536 554937038 /nfs/dbraw/zinc/93/70/38/554937038.db2.gz RKABWBAVAYRDMO-UHFFFAOYSA-N 1 2 574.681 5.882 50 5 KKBALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103011089 555206283 /nfs/dbraw/zinc/20/62/83/555206283.db2.gz OKCYGVUCZWQPKD-UHFFFAOYSA-N 1 2 526.540 7.093 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103065776 555246254 /nfs/dbraw/zinc/24/62/54/555246254.db2.gz HPDPAFQRKDPONS-UHFFFAOYSA-N 1 2 561.642 5.852 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000103087307 555265922 /nfs/dbraw/zinc/26/59/22/555265922.db2.gz PIBOJWBKVGDRQN-UHFFFAOYSA-N 1 2 547.615 5.543 50 5 KKBALO CCCS(=O)(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103316747 555358412 /nfs/dbraw/zinc/35/84/12/555358412.db2.gz MKFFTVPMXZKHRG-UHFFFAOYSA-N 1 2 554.072 5.087 50 5 KKBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103373019 555368149 /nfs/dbraw/zinc/36/81/49/555368149.db2.gz QZFJQXQOWVESDM-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103373067 555368471 /nfs/dbraw/zinc/36/84/71/555368471.db2.gz QGFBPEWJOZJUAH-UHFFFAOYSA-N 1 2 566.061 6.496 50 5 KKBALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385227 555373618 /nfs/dbraw/zinc/37/36/18/555373618.db2.gz BOYRHRAOFPCONL-UHFFFAOYSA-N 1 2 530.028 5.674 50 5 KKBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385119 555373700 /nfs/dbraw/zinc/37/37/00/555373700.db2.gz LYFUCXPJQVGSRF-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103424829 555405131 /nfs/dbraw/zinc/40/51/31/555405131.db2.gz OZADOQJJHBWUIX-UHFFFAOYSA-N 1 2 583.670 5.092 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103424750 555405162 /nfs/dbraw/zinc/40/51/62/555405162.db2.gz QCNOBNSHQKULNA-UHFFFAOYSA-N 1 2 563.633 6.290 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103424854 555405542 /nfs/dbraw/zinc/40/55/42/555405542.db2.gz VUDJGWZZOBTFCT-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000103428470 555410950 /nfs/dbraw/zinc/41/09/50/555410950.db2.gz HZPMSISAINEZFF-UHFFFAOYSA-N 1 2 531.616 5.843 50 5 KKBALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103428579 555411383 /nfs/dbraw/zinc/41/13/83/555411383.db2.gz OGWZMYMMCGRZAU-WNJJXGMVSA-N 1 2 567.690 5.734 50 5 KKBALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)C1 ZINC000103428629 555411404 /nfs/dbraw/zinc/41/14/04/555411404.db2.gz PLGZCQAJJCPGHU-LBNVMWSVSA-N 1 2 553.663 5.426 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccc(OC)cc5)CC4)n3c2)c1 ZINC000103429913 555412325 /nfs/dbraw/zinc/41/23/25/555412325.db2.gz JRWDAHGYANHYMU-UHFFFAOYSA-N 1 2 591.668 5.942 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103430805 555412929 /nfs/dbraw/zinc/41/29/29/555412929.db2.gz IWRCNSAOCRDBOB-UHFFFAOYSA-N 1 2 590.640 6.060 50 5 KKBALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)C1 ZINC000103434635 555417028 /nfs/dbraw/zinc/41/70/28/555417028.db2.gz IKGZNYJQTJDZIN-LITSAYRRSA-N 1 2 581.717 6.043 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000103434722 555417300 /nfs/dbraw/zinc/41/73/00/555417300.db2.gz TVZQPENWEMKCRP-UHFFFAOYSA-N 1 2 561.642 5.852 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103434747 555417316 /nfs/dbraw/zinc/41/73/16/555417316.db2.gz KPBYKZFHTVMFSZ-UHFFFAOYSA-N 1 2 590.640 6.060 50 5 KKBALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103434752 555417380 /nfs/dbraw/zinc/41/73/80/555417380.db2.gz RTXCOXZPJCGYGK-UHFFFAOYSA-N 1 2 620.031 7.207 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000106966754 571418855 /nfs/dbraw/zinc/41/88/55/571418855.db2.gz BZTFPPPFEDXSRA-UHFFFAOYSA-N 1 2 566.061 6.496 50 5 KKBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000110458951 571431358 /nfs/dbraw/zinc/43/13/58/571431358.db2.gz CKWGZZMHOWJPLA-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150405149 571479265 /nfs/dbraw/zinc/47/92/65/571479265.db2.gz OGSDYGQMNYBWKN-UHFFFAOYSA-N 1 2 678.693 6.060 50 5 KKBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150509206 571519606 /nfs/dbraw/zinc/51/96/06/571519606.db2.gz OLUDEUBKIUMFES-UHFFFAOYSA-N 1 2 651.667 6.110 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229600931 572155266 /nfs/dbraw/zinc/15/52/66/572155266.db2.gz WIXOSKXCILXJHS-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229600931 572155263 /nfs/dbraw/zinc/15/52/63/572155263.db2.gz WIXOSKXCILXJHS-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO 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 ZINC000248154984 572255781 /nfs/dbraw/zinc/25/57/81/572255781.db2.gz LFXOAIZPQLAAIT-GGVMLGSCSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000248154984 572255782 /nfs/dbraw/zinc/25/57/82/572255782.db2.gz LFXOAIZPQLAAIT-GGVMLGSCSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000253375151 572282322 /nfs/dbraw/zinc/28/23/22/572282322.db2.gz OSKNEXCNOWJMKO-XKEBTDTJSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253375151 572282323 /nfs/dbraw/zinc/28/23/23/572282323.db2.gz OSKNEXCNOWJMKO-XKEBTDTJSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253488119 572291311 /nfs/dbraw/zinc/29/13/11/572291311.db2.gz XIRUWOOZGAGXCD-ZGFYEYRMSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000253488119 572291312 /nfs/dbraw/zinc/29/13/12/572291312.db2.gz XIRUWOOZGAGXCD-ZGFYEYRMSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000247309877 1069777826 /nfs/dbraw/zinc/77/78/26/1069777826.db2.gz HZJJTVSUAGHUPD-VRNNKUELSA-N 1 2 547.592 5.638 50 5 KKBALO 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 ZINC000247309877 1069777834 /nfs/dbraw/zinc/77/78/34/1069777834.db2.gz HZJJTVSUAGHUPD-VRNNKUELSA-N 1 2 547.592 5.638 50 5 KKBALO 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 ZINC000247335434 1069790078 /nfs/dbraw/zinc/79/00/78/1069790078.db2.gz QLVSTNCGMUSMBH-VRNNKUELSA-N 1 2 547.592 5.638 50 5 KKBALO 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 ZINC000247335434 1069790095 /nfs/dbraw/zinc/79/00/95/1069790095.db2.gz QLVSTNCGMUSMBH-VRNNKUELSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000101303498 1070956583 /nfs/dbraw/zinc/95/65/83/1070956583.db2.gz HZJJTVSUAGHUPD-FJUJMQFGSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000101303498 1070956595 /nfs/dbraw/zinc/95/65/95/1070956595.db2.gz HZJJTVSUAGHUPD-FJUJMQFGSA-N 1 2 547.592 5.638 50 5 KKBALO Cc1ccc2oc3cc(NCC[N@@H+]4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009016096 553200764 /nfs/dbraw/zinc/20/07/64/553200764.db2.gz FSRCITYAHTYLFP-UHFFFAOYSA-N 1 2 501.586 5.720 50 5 KKBALO Cc1ccc2oc3cc(NCC[N@H+]4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009016096 553200766 /nfs/dbraw/zinc/20/07/66/553200766.db2.gz FSRCITYAHTYLFP-UHFFFAOYSA-N 1 2 501.586 5.720 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096288315 553739421 /nfs/dbraw/zinc/73/94/21/553739421.db2.gz FOEAAGNFQIUAQB-UHFFFAOYSA-N 1 2 525.653 5.884 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000098009894 554072173 /nfs/dbraw/zinc/07/21/73/554072173.db2.gz XRVTXSUNNOVKRI-UHFFFAOYSA-N 1 2 571.634 5.222 50 5 KKBALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000098010746 554074092 /nfs/dbraw/zinc/07/40/92/554074092.db2.gz DYWLFPMNCYUPFV-UHFFFAOYSA-N 1 2 529.544 5.256 50 5 KKBALO O=C(CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)N1CCN(c2ccccc2)CC1 ZINC000101094777 554584009 /nfs/dbraw/zinc/58/40/09/554584009.db2.gz WNGNDNTZIMQNPE-UHFFFAOYSA-N 1 2 532.467 5.239 50 5 KKBALO CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6[nH+]c(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000101117102 554643309 /nfs/dbraw/zinc/64/33/09/554643309.db2.gz QYPDYOQKLXRZQA-AVRDEDQJSA-N 1 2 548.687 7.302 50 5 KKBALO 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 ZINC000101145420 554655859 /nfs/dbraw/zinc/65/58/59/554655859.db2.gz RYLBYBPLWNFWPG-AVRDEDQJSA-N 1 2 548.687 7.302 50 5 KKBALO 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 ZINC000101165849 554660993 /nfs/dbraw/zinc/66/09/93/554660993.db2.gz FNXRVTBRAAEYRE-KEZOAJOQSA-N 1 2 549.370 5.056 50 5 KKBALO 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 ZINC000101165849 554660995 /nfs/dbraw/zinc/66/09/95/554660995.db2.gz FNXRVTBRAAEYRE-KEZOAJOQSA-N 1 2 549.370 5.056 50 5 KKBALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000101510858 554792522 /nfs/dbraw/zinc/79/25/22/554792522.db2.gz HUTJEOMVWQHIQP-UHFFFAOYSA-N 1 2 610.696 5.041 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)cc1 ZINC000101619965 554808393 /nfs/dbraw/zinc/80/83/93/554808393.db2.gz ABJHYJKMGKYXEO-UHFFFAOYSA-N 1 2 549.587 5.330 50 5 KKBALO 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 ZINC000101673266 554826996 /nfs/dbraw/zinc/82/69/96/554826996.db2.gz CBXSBQLRTDYRMY-CXNUKBDRSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000101673266 554826998 /nfs/dbraw/zinc/82/69/98/554826998.db2.gz CBXSBQLRTDYRMY-CXNUKBDRSA-N 1 2 585.616 5.975 50 5 KKBALO CCOC(=O)[C@H]1CCC[N@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449550 554931236 /nfs/dbraw/zinc/93/12/36/554931236.db2.gz JMDJFLPCXIDHKZ-FQEVSTJZSA-N 1 2 567.686 5.925 50 5 KKBALO CCOC(=O)[C@H]1CCC[N@@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449550 554931240 /nfs/dbraw/zinc/93/12/40/554931240.db2.gz JMDJFLPCXIDHKZ-FQEVSTJZSA-N 1 2 567.686 5.925 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000102945186 555171643 /nfs/dbraw/zinc/17/16/43/555171643.db2.gz YQEPKIXEDFJJBV-UHFFFAOYSA-N 1 2 571.634 5.222 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103065716 555246110 /nfs/dbraw/zinc/24/61/10/555246110.db2.gz WBFWMVYYMPJLGB-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103065695 555246122 /nfs/dbraw/zinc/24/61/22/555246122.db2.gz AROCCGPCSRWWPY-UHSQPCAPSA-N 1 2 597.716 5.825 50 5 KKBALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087334 555265799 /nfs/dbraw/zinc/26/57/99/555265799.db2.gz DZHVMKIFMLDQLG-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000103087325 555265804 /nfs/dbraw/zinc/26/58/04/555265804.db2.gz MRYFNKRAOBLCGR-UHFFFAOYSA-N 1 2 561.642 5.852 50 5 KKBALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087318 555265904 /nfs/dbraw/zinc/26/59/04/555265904.db2.gz DMJYVPHHVQKDHE-UHFFFAOYSA-N 1 2 582.060 5.953 50 5 KKBALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360270 555364523 /nfs/dbraw/zinc/36/45/23/555364523.db2.gz GBGXWFCRQFFNMZ-RBJSKKJNSA-N 1 2 588.108 6.079 50 5 KKBALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371949 555367365 /nfs/dbraw/zinc/36/73/65/555367365.db2.gz NBPXHUGYXKMUDA-UHFFFAOYSA-N 1 2 603.576 6.692 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103403642 555389741 /nfs/dbraw/zinc/38/97/41/555389741.db2.gz RQZDTJGNADKPMB-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103434681 555417127 /nfs/dbraw/zinc/41/71/27/555417127.db2.gz FVCFCWKMSZAAIP-UHFFFAOYSA-N 1 2 579.632 6.072 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000103434859 555417373 /nfs/dbraw/zinc/41/73/73/555417373.db2.gz APZBCGPBUMDPAY-UHFFFAOYSA-N 1 2 616.143 6.353 50 5 KKBALO 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 ZINC000104118950 571374313 /nfs/dbraw/zinc/37/43/13/571374313.db2.gz CHZRWCNJNSGYPL-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000104118950 571374315 /nfs/dbraw/zinc/37/43/15/571374315.db2.gz CHZRWCNJNSGYPL-FVYOSNSJSA-N 1 2 571.589 5.585 50 5 KKBALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000110458958 571431338 /nfs/dbraw/zinc/43/13/38/571431338.db2.gz CAVBALDAUXEWHP-UHFFFAOYSA-N 1 2 541.995 5.781 50 5 KKBALO COc1ccc(-n2ccc3c2nc(-c2ccc(Cl)cc2)n2c4ccccc4[nH+]c32)c(OC(=O)c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000150474688 571510545 /nfs/dbraw/zinc/51/05/45/571510545.db2.gz ZGAWJVKDYZXKFL-UHFFFAOYSA-N 1 2 655.541 9.695 50 5 KKBALO O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000150477413 571511269 /nfs/dbraw/zinc/51/12/69/571511269.db2.gz UJCFFCVHYOZWFO-UHFFFAOYSA-N 1 2 633.086 5.645 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229620051 572157223 /nfs/dbraw/zinc/15/72/23/572157223.db2.gz KYSWBXRMYWBYRO-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229620051 572157228 /nfs/dbraw/zinc/15/72/28/572157228.db2.gz KYSWBXRMYWBYRO-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000248148304 572255662 /nfs/dbraw/zinc/25/56/62/572255662.db2.gz UJXJYYUZGWGZMW-FUABUCQOSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248148304 572255664 /nfs/dbraw/zinc/25/56/64/572255664.db2.gz UJXJYYUZGWGZMW-FUABUCQOSA-N 1 2 571.589 5.585 50 5 KKBALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001069383 551602621 /nfs/dbraw/zinc/60/26/21/551602621.db2.gz XORNXCZFKTUTLB-DEOSSOPVSA-N 1 2 519.945 5.543 50 5 KKBALO Cc1c(-c2ccc([C@@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4[nH+]c5ccccc5n43)o2)cccc1[N+](=O)[O-] ZINC000001068712 551602627 /nfs/dbraw/zinc/60/26/27/551602627.db2.gz PQTFXGQUXPTZFN-HHHXNRCGSA-N 1 2 505.534 6.441 50 5 KKBALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004788245 552482918 /nfs/dbraw/zinc/48/29/18/552482918.db2.gz KEEDHOGIZXGPTC-SZPZYZBQSA-N 1 2 558.683 5.001 50 5 KKBALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000011757858 553340945 /nfs/dbraw/zinc/34/09/45/553340945.db2.gz BNSPKXXMIDCENZ-AREMUKBSSA-N 1 2 540.649 5.210 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)CC)CC4)n3c2)c1 ZINC000085410149 553680285 /nfs/dbraw/zinc/68/02/85/553680285.db2.gz GYEZZLFYOIQYME-UHFFFAOYSA-N 1 2 513.598 5.029 50 5 KKBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096294120 553747508 /nfs/dbraw/zinc/74/75/08/553747508.db2.gz ROFGUJQFKXFGEO-UHFFFAOYSA-N 1 2 515.589 5.406 50 5 KKBALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317941 553751056 /nfs/dbraw/zinc/75/10/56/553751056.db2.gz WAUQVDPSLMRSDN-UHFFFAOYSA-N 1 2 522.049 5.352 50 5 KKBALO CC[C@@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000033357844 553951427 /nfs/dbraw/zinc/95/14/27/553951427.db2.gz ZDOUGEMQAKJFCT-JOCHJYFZSA-N 1 2 535.423 6.036 50 5 KKBALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009884 554072041 /nfs/dbraw/zinc/07/20/41/554072041.db2.gz JMDZTKIANPSYFJ-UHFFFAOYSA-N 1 2 585.586 6.553 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009882 554072053 /nfs/dbraw/zinc/07/20/53/554072053.db2.gz MVNYTAMSLVTBKY-UHFFFAOYSA-N 1 2 561.642 5.438 50 5 KKBALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C(C)C ZINC000098021565 554119473 /nfs/dbraw/zinc/11/94/73/554119473.db2.gz YEMREVPNTSZDOY-UHFFFAOYSA-N 1 2 584.020 5.667 50 5 KKBALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000037401654 554242442 /nfs/dbraw/zinc/24/24/42/554242442.db2.gz SPOQZXGBQBVPHR-UHFFFAOYSA-N 1 2 526.062 5.858 50 5 KKBALO Cc1ccc2oc3cc(NCCC[NH+]4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000101057295 554569766 /nfs/dbraw/zinc/56/97/66/554569766.db2.gz HRDNLXCHNHHVMF-UHFFFAOYSA-N 1 2 544.655 5.874 50 5 KKBALO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c12 ZINC000102447408 554930769 /nfs/dbraw/zinc/93/07/69/554930769.db2.gz VWSMOQLMZMRYGR-UHFFFAOYSA-N 1 2 584.598 6.194 50 5 KKBALO Cc1ccc2oc3cc(NCC[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000102451463 554932074 /nfs/dbraw/zinc/93/20/74/554932074.db2.gz BBAIQUOUCNFOFL-UHFFFAOYSA-N 1 2 598.625 6.502 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103087251 555265861 /nfs/dbraw/zinc/26/58/61/555265861.db2.gz GBUACEOITCHEQV-SVEHJYQDSA-N 1 2 583.689 5.435 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000103087245 555265872 /nfs/dbraw/zinc/26/58/72/555265872.db2.gz KRXOUHVVNHTVSQ-UHFFFAOYSA-N 1 2 579.632 5.611 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103385105 555373717 /nfs/dbraw/zinc/37/37/17/555373717.db2.gz CIARQCYKLKFOHN-UHFFFAOYSA-N 1 2 575.669 6.160 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103388459 555374995 /nfs/dbraw/zinc/37/49/95/555374995.db2.gz KTNAFJUDJDJNDW-UHFFFAOYSA-N 1 2 575.669 6.242 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398245 555384684 /nfs/dbraw/zinc/38/46/84/555384684.db2.gz ZIUYPWCGWZQAGG-UHFFFAOYSA-N 1 2 620.031 7.207 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103409326 555395402 /nfs/dbraw/zinc/39/54/02/555395402.db2.gz BJCHLVUSBWLJHW-UHFFFAOYSA-N 1 2 597.697 5.482 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103424831 555405123 /nfs/dbraw/zinc/40/51/23/555405123.db2.gz JXGWASFYPYNNII-UHFFFAOYSA-N 1 2 581.698 5.700 50 5 KKBALO O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103427887 555409563 /nfs/dbraw/zinc/40/95/63/555409563.db2.gz PLBFVOHMBOOJRV-UHFFFAOYSA-N 1 2 584.051 6.256 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103427847 555409583 /nfs/dbraw/zinc/40/95/83/555409583.db2.gz PFDWGUYBSCMGPM-UHFFFAOYSA-N 1 2 596.087 6.587 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103428559 555411349 /nfs/dbraw/zinc/41/13/49/555411349.db2.gz UHLCOARYFYUDFH-UHFFFAOYSA-N 1 2 575.669 5.746 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103430881 555412949 /nfs/dbraw/zinc/41/29/49/555412949.db2.gz FNRJUCBTGMVFON-UHFFFAOYSA-N 1 2 561.642 5.852 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103434731 555417369 /nfs/dbraw/zinc/41/73/69/555417369.db2.gz XAKOGNINCLRYHK-UHFFFAOYSA-N 1 2 575.669 6.160 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000104063980 571372055 /nfs/dbraw/zinc/37/20/55/571372055.db2.gz VCMDXASYHBVXTO-UHFFFAOYSA-N 1 2 541.652 5.666 50 5 KKBALO CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2cc1C ZINC000150663907 571528457 /nfs/dbraw/zinc/52/84/57/571528457.db2.gz VWNYWMQTGMMBAE-CXSJQFNYSA-N 1 2 676.928 5.568 50 5 in-vitro KKBALO 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 ZINC000229619965 572157008 /nfs/dbraw/zinc/15/70/08/572157008.db2.gz OSKNEXCNOWJMKO-URURZURFSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000229619965 572157010 /nfs/dbraw/zinc/15/70/10/572157010.db2.gz OSKNEXCNOWJMKO-URURZURFSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000229619910 572157208 /nfs/dbraw/zinc/15/72/08/572157208.db2.gz HJDDQLIAYWPZHU-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000229619910 572157211 /nfs/dbraw/zinc/15/72/11/572157211.db2.gz HJDDQLIAYWPZHU-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000229633091 572158202 /nfs/dbraw/zinc/15/82/02/572158202.db2.gz XIRUWOOZGAGXCD-CPJIJYJCSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000229633091 572158205 /nfs/dbraw/zinc/15/82/05/572158205.db2.gz XIRUWOOZGAGXCD-CPJIJYJCSA-N 1 2 599.599 5.502 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230023125 572179648 /nfs/dbraw/zinc/17/96/48/572179648.db2.gz OYDUHNVBJBYTNM-CKPORNQBSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230023125 572179653 /nfs/dbraw/zinc/17/96/53/572179653.db2.gz OYDUHNVBJBYTNM-CKPORNQBSA-N 1 2 620.459 6.339 50 5 KKBALO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c1 ZINC000247879420 572248026 /nfs/dbraw/zinc/24/80/26/572248026.db2.gz QJTICNCAZQDWIA-ROXDYWFKSA-N 1 2 542.979 5.019 50 5 KKBALO Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c1 ZINC000247879420 572248028 /nfs/dbraw/zinc/24/80/28/572248028.db2.gz QJTICNCAZQDWIA-ROXDYWFKSA-N 1 2 542.979 5.019 50 5 KKBALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)cc1Cl ZINC000001428253 551669650 /nfs/dbraw/zinc/66/96/50/551669650.db2.gz SGYNQWFJLXZJFD-VWLOTQADSA-N 1 2 563.954 5.271 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(C[NH+]4CCCCC4)n3-c3ccc(Cl)cc3)o2)cc1 ZINC000013099098 553447503 /nfs/dbraw/zinc/44/75/03/553447503.db2.gz VRUTYGPDPUSCJB-UHFFFAOYSA-N 1 2 511.995 5.157 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000085422706 553681366 /nfs/dbraw/zinc/68/13/66/553681366.db2.gz NPFOGJHPTDYAAO-UHFFFAOYSA-N 1 2 525.609 5.029 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096292432 553746163 /nfs/dbraw/zinc/74/61/63/553746163.db2.gz UURYRRRAAJUPAH-UHFFFAOYSA-N 1 2 511.626 5.575 50 5 KKBALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317106 553749777 /nfs/dbraw/zinc/74/97/77/553749777.db2.gz OXCBDIFWRVUIBM-SFHVURJKSA-N 1 2 508.022 5.413 50 5 KKBALO COc1cc2nc(SCc3ccc([N+](=O)[O-])cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308266 554716351 /nfs/dbraw/zinc/71/63/51/554716351.db2.gz DQVORACENWSLBX-UHFFFAOYSA-N 1 2 555.620 5.396 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)cc1 ZINC000101619929 554807990 /nfs/dbraw/zinc/80/79/90/554807990.db2.gz DFAXIZCOZHLYMH-UHFFFAOYSA-N 1 2 624.097 6.156 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101619938 554808042 /nfs/dbraw/zinc/80/80/42/554808042.db2.gz CTULOCUGKPWVKP-UHFFFAOYSA-N 1 2 577.616 5.876 50 5 KKBALO 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+]21 ZINC000101670528 554823956 /nfs/dbraw/zinc/82/39/56/554823956.db2.gz KYSWBXRMYWBYRO-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO 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+]21 ZINC000101670528 554823959 /nfs/dbraw/zinc/82/39/59/554823959.db2.gz KYSWBXRMYWBYRO-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO CC(C)(C)c1ccc2[nH]c3c(cc(NCCC[NH+]4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101755986 554835777 /nfs/dbraw/zinc/83/57/77/554835777.db2.gz CGSZGOWIIIRPFK-UHFFFAOYSA-N 1 2 586.736 6.863 50 5 KKBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000101810870 554839796 /nfs/dbraw/zinc/83/97/96/554839796.db2.gz YEVHOLMJARHYNY-UHFFFAOYSA-N 1 2 532.044 5.920 50 5 KKBALO 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 ZINC000102370324 554916166 /nfs/dbraw/zinc/91/61/66/554916166.db2.gz OSKNEXCNOWJMKO-XWSGIVAFSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000102370324 554916168 /nfs/dbraw/zinc/91/61/68/554916168.db2.gz OSKNEXCNOWJMKO-XWSGIVAFSA-N 1 2 599.643 6.364 50 5 KKBALO O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000102770007 555057511 /nfs/dbraw/zinc/05/75/11/555057511.db2.gz XHMHSGDWLVTKMI-LJAQVGFWSA-N 1 2 578.521 7.600 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)[C@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103065697 555246102 /nfs/dbraw/zinc/24/61/02/555246102.db2.gz AROCCGPCSRWWPY-WNJJXGMVSA-N 1 2 597.716 5.825 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)[C@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103087257 555265829 /nfs/dbraw/zinc/26/58/29/555265829.db2.gz GBUACEOITCHEQV-ABYGYWHVSA-N 1 2 583.689 5.435 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000103087359 555266082 /nfs/dbraw/zinc/26/60/82/555266082.db2.gz NHXGDCQWLMQOMK-UHFFFAOYSA-N 1 2 615.612 6.562 50 5 KKBALO COC(=O)c1ccccc1CS(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087338 555266092 /nfs/dbraw/zinc/26/60/92/555266092.db2.gz DPQVEETXEYHMTQ-UHFFFAOYSA-N 1 2 625.707 5.011 50 5 KKBALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103372911 555367706 /nfs/dbraw/zinc/36/77/06/555367706.db2.gz SBNRXAAOXFTMTN-UHFFFAOYSA-N 1 2 552.034 6.188 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103391730 555376269 /nfs/dbraw/zinc/37/62/69/555376269.db2.gz RFQDNKKXMICMKQ-UHFFFAOYSA-N 1 2 599.613 6.862 50 5 KKBALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103407495 555393221 /nfs/dbraw/zinc/39/32/21/555393221.db2.gz KNYNESNIHKWUIC-UHFFFAOYSA-N 1 2 570.024 6.327 50 5 KKBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCC[NH+]1CCOCC1 ZINC000103419738 555400253 /nfs/dbraw/zinc/40/02/53/555400253.db2.gz FOYFUDZJMWMOJP-VWLOTQADSA-N 1 2 547.055 5.222 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103421341 555401937 /nfs/dbraw/zinc/40/19/37/555401937.db2.gz CBICQSYBMZZZEM-UHFFFAOYSA-N 1 2 608.123 7.403 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103424748 555405193 /nfs/dbraw/zinc/40/51/93/555405193.db2.gz UVXIGERPIOHMTE-UHFFFAOYSA-N 1 2 575.669 5.746 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103428797 555411714 /nfs/dbraw/zinc/41/17/14/555411714.db2.gz GLMGRYJWMYDIOT-UHFFFAOYSA-N 1 2 576.613 5.751 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000103434637 555416999 /nfs/dbraw/zinc/41/69/99/555416999.db2.gz MQSPRBLAOWUGBJ-UHFFFAOYSA-N 1 2 535.604 5.744 50 5 KKBALO 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 ZINC000103288076 571361648 /nfs/dbraw/zinc/36/16/48/571361648.db2.gz RWNXCLOGXUGYJO-HATVSKDLSA-N 1 2 599.643 6.365 50 5 KKBALO 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 ZINC000103288076 571361649 /nfs/dbraw/zinc/36/16/49/571361649.db2.gz RWNXCLOGXUGYJO-HATVSKDLSA-N 1 2 599.643 6.365 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000110448212 571431362 /nfs/dbraw/zinc/43/13/62/571431362.db2.gz CQLNSGFHKJNACK-UHFFFAOYSA-N 1 2 562.586 5.443 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cc([N+](=O)[O-])ccc5Cl)CC4)n3c2)cc1 ZINC000150439348 571497174 /nfs/dbraw/zinc/49/71/74/571497174.db2.gz PUTGFNVABPODGR-UHFFFAOYSA-N 1 2 630.126 5.939 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1 ZINC000150471624 571509713 /nfs/dbraw/zinc/50/97/13/571509713.db2.gz TUVPRSPFTDPXHI-UHFFFAOYSA-N 1 2 632.142 6.053 50 5 KKBALO 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 ZINC000229604642 572155727 /nfs/dbraw/zinc/15/57/27/572155727.db2.gz LFXOAIZPQLAAIT-IDFSYQMWSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000229604642 572155731 /nfs/dbraw/zinc/15/57/31/572155731.db2.gz LFXOAIZPQLAAIT-IDFSYQMWSA-N 1 2 555.590 5.885 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247337002 572241577 /nfs/dbraw/zinc/24/15/77/572241577.db2.gz QZCMMIUCUBLAPD-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247337002 572241578 /nfs/dbraw/zinc/24/15/78/572241578.db2.gz QZCMMIUCUBLAPD-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247359478 572242196 /nfs/dbraw/zinc/24/21/96/572242196.db2.gz YYPROOUPLMEMIX-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247359478 572242197 /nfs/dbraw/zinc/24/21/97/572242197.db2.gz YYPROOUPLMEMIX-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000248114027 572253939 /nfs/dbraw/zinc/25/39/39/572253939.db2.gz AFMJNMFGJOBXNT-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248114027 572253940 /nfs/dbraw/zinc/25/39/40/572253940.db2.gz AFMJNMFGJOBXNT-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248117985 572254026 /nfs/dbraw/zinc/25/40/26/572254026.db2.gz CHZRWCNJNSGYPL-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248117985 572254027 /nfs/dbraw/zinc/25/40/27/572254027.db2.gz CHZRWCNJNSGYPL-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248376251 572258597 /nfs/dbraw/zinc/25/85/97/572258597.db2.gz CBXSBQLRTDYRMY-JXFTZBDYSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000248376251 572258598 /nfs/dbraw/zinc/25/85/98/572258598.db2.gz CBXSBQLRTDYRMY-JXFTZBDYSA-N 1 2 585.616 5.975 50 5 KKBALO 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+]21 ZINC000230030095 1071248514 /nfs/dbraw/zinc/24/85/14/1071248514.db2.gz QLVSTNCGMUSMBH-DZHULAFLSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000230030095 1071248520 /nfs/dbraw/zinc/24/85/20/1071248520.db2.gz QLVSTNCGMUSMBH-DZHULAFLSA-N 1 2 547.592 5.638 50 5 KKBALO CC[C@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009473196 553270721 /nfs/dbraw/zinc/27/07/21/553270721.db2.gz VQXHBYCXZUQPOZ-NRFANRHFSA-N 1 2 506.429 5.380 50 5 KKBALO CC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000096292285 553745948 /nfs/dbraw/zinc/74/59/48/553745948.db2.gz WKBNFACVKHMHKP-UHFFFAOYSA-N 1 2 523.515 5.259 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009888 554072047 /nfs/dbraw/zinc/07/20/47/554072047.db2.gz SXVNZKHQLZZYAL-UHFFFAOYSA-N 1 2 531.616 5.843 50 5 KKBALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009887 554072070 /nfs/dbraw/zinc/07/20/70/554072070.db2.gz MZUXGJPSXMZAMB-UHFFFAOYSA-N 1 2 585.586 6.553 50 5 KKBALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009899 554072231 /nfs/dbraw/zinc/07/22/31/554072231.db2.gz WRCQVGMEQYNASN-UHFFFAOYSA-N 1 2 610.696 5.041 50 5 KKBALO O=C(C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098020089 554116575 /nfs/dbraw/zinc/11/65/75/554116575.db2.gz CTRHCIDPMORVOS-UHFFFAOYSA-N 1 2 551.474 6.619 50 5 KKBALO O=C(C[N@H+](Cc1ccc([N+](=O)[O-])cc1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000098020089 554116577 /nfs/dbraw/zinc/11/65/77/554116577.db2.gz CTRHCIDPMORVOS-UHFFFAOYSA-N 1 2 551.474 6.619 50 5 KKBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000100097692 554219009 /nfs/dbraw/zinc/21/90/09/554219009.db2.gz VKTGCJVCOJANOJ-JOCHJYFZSA-N 1 2 520.895 6.087 50 5 KKBALO C[C@H]1C[NH+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@H](C)O1 ZINC000101025699 554563862 /nfs/dbraw/zinc/56/38/62/554563862.db2.gz ZPTUJUIJPSRSCZ-PMACEKPBSA-N 1 2 539.676 6.150 50 5 KKBALO 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 ZINC000101127732 554646255 /nfs/dbraw/zinc/64/62/55/554646255.db2.gz QJTICNCAZQDWIA-QYOOZWMWSA-N 1 2 542.979 5.019 50 5 KKBALO 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 ZINC000101127732 554646258 /nfs/dbraw/zinc/64/62/58/554646258.db2.gz QJTICNCAZQDWIA-QYOOZWMWSA-N 1 2 542.979 5.019 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)cc1 ZINC000101620155 554808775 /nfs/dbraw/zinc/80/87/75/554808775.db2.gz KEEBWXRVUJKKTC-UHFFFAOYSA-N 1 2 595.681 5.286 50 5 KKBALO 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 ZINC000101672277 554825849 /nfs/dbraw/zinc/82/58/49/554825849.db2.gz AFMJNMFGJOBXNT-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000101672277 554825851 /nfs/dbraw/zinc/82/58/51/554825851.db2.gz AFMJNMFGJOBXNT-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)[C@@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103065699 555246118 /nfs/dbraw/zinc/24/61/18/555246118.db2.gz AROCCGPCSRWWPY-GGXMVOPNSA-N 1 2 597.716 5.825 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000103065782 555246313 /nfs/dbraw/zinc/24/63/13/555246313.db2.gz GZPHCMCIZIMEOU-UHFFFAOYSA-N 1 2 553.663 5.810 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000103087365 555266028 /nfs/dbraw/zinc/26/60/28/555266028.db2.gz VWYLQSMZRMSIGO-UHFFFAOYSA-N 1 2 612.086 5.962 50 5 KKBALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360273 555364717 /nfs/dbraw/zinc/36/47/17/555364717.db2.gz GBGXWFCRQFFNMZ-CUBQBAPOSA-N 1 2 588.108 6.079 50 5 KKBALO CO[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371815 555367290 /nfs/dbraw/zinc/36/72/90/555367290.db2.gz NNTZKQONVOSKGK-CUBQBAPOSA-N 1 2 621.660 6.445 50 5 KKBALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371887 555367382 /nfs/dbraw/zinc/36/73/82/555367382.db2.gz LOKRDEIQGTYBDN-UHFFFAOYSA-N 1 2 575.547 6.146 50 5 KKBALO O=C(C1CC1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371892 555367436 /nfs/dbraw/zinc/36/74/36/555367436.db2.gz QMDOBFPXACKIFM-UHFFFAOYSA-N 1 2 549.553 5.650 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103372987 555368100 /nfs/dbraw/zinc/36/81/00/555368100.db2.gz CHTKKWPFLXANGE-UHFFFAOYSA-N 1 2 561.642 5.438 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103408752 555394679 /nfs/dbraw/zinc/39/46/79/555394679.db2.gz JQAFCSWHDZGKGD-UHFFFAOYSA-N 1 2 579.632 5.577 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000103424764 555405179 /nfs/dbraw/zinc/40/51/79/555405179.db2.gz KSFPXOBVELWZBC-UHFFFAOYSA-N 1 2 581.698 5.700 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103434653 555417079 /nfs/dbraw/zinc/41/70/79/555417079.db2.gz HKPRUJCEYGLJII-UHFFFAOYSA-N 1 2 545.643 6.151 50 5 KKBALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103434671 555417116 /nfs/dbraw/zinc/41/71/16/555417116.db2.gz KIPLKJOKSUCLMP-UHFFFAOYSA-N 1 2 577.607 6.430 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000104063991 571371995 /nfs/dbraw/zinc/37/19/95/571371995.db2.gz CAVSGGSPQHJJCY-UHFFFAOYSA-N 1 2 561.642 5.933 50 5 KKBALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000106663209 571413342 /nfs/dbraw/zinc/41/33/42/571413342.db2.gz YMBHHPDIKKWTCC-UHFFFAOYSA-N 1 2 618.115 5.745 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000150476137 571510871 /nfs/dbraw/zinc/51/08/71/571510871.db2.gz JLERYMCHHWJFPN-UHFFFAOYSA-N 1 2 639.631 6.241 50 5 KKBALO 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 ZINC000229638538 572158426 /nfs/dbraw/zinc/15/84/26/572158426.db2.gz NNMUSNAJXQOONC-URURZURFSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000229638538 572158428 /nfs/dbraw/zinc/15/84/28/572158428.db2.gz NNMUSNAJXQOONC-URURZURFSA-N 1 2 599.643 6.364 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247302649 572240881 /nfs/dbraw/zinc/24/08/81/572240881.db2.gz FKWLUXZNSYSCKD-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247302649 572240883 /nfs/dbraw/zinc/24/08/83/572240883.db2.gz FKWLUXZNSYSCKD-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340164 572241611 /nfs/dbraw/zinc/24/16/11/572241611.db2.gz SBACVMWRUYNGQB-GGVMLGSCSA-N 1 2 585.572 5.305 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340164 572241613 /nfs/dbraw/zinc/24/16/13/572241613.db2.gz SBACVMWRUYNGQB-GGVMLGSCSA-N 1 2 585.572 5.305 50 5 KKBALO 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 ZINC000248177908 572256433 /nfs/dbraw/zinc/25/64/33/572256433.db2.gz ZYXGEGNZIYMEEU-YRAGKPRHSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000248177908 572256435 /nfs/dbraw/zinc/25/64/35/572256435.db2.gz ZYXGEGNZIYMEEU-YRAGKPRHSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000253374792 572282366 /nfs/dbraw/zinc/28/23/66/572282366.db2.gz NNMUSNAJXQOONC-XKEBTDTJSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253374792 572282368 /nfs/dbraw/zinc/28/23/68/572282368.db2.gz NNMUSNAJXQOONC-XKEBTDTJSA-N 1 2 599.643 6.364 50 5 KKBALO CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]43)c2cc1C ZINC000257373318 572322389 /nfs/dbraw/zinc/32/23/89/572322389.db2.gz VWNYWMQTGMMBAE-NVSIZCRISA-N 1 2 676.928 5.568 50 5 in-vitro KKBALO CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)c2cc1C ZINC000087515668 553693260 /nfs/dbraw/zinc/69/32/60/553693260.db2.gz VWNYWMQTGMMBAE-XEXOTAAQSA-N 1 2 676.928 5.568 50 5 in-vitro KKBALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288685 553740568 /nfs/dbraw/zinc/74/05/68/553740568.db2.gz BBXMEYPGZKIVER-UHFFFAOYSA-N 1 2 518.017 5.530 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096293682 553747045 /nfs/dbraw/zinc/74/70/45/553747045.db2.gz HKDCOGYBFZYCJE-UHFFFAOYSA-N 1 2 509.610 5.248 50 5 KKBALO O=C(O/C(=C/c1[nH+]ccn1Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000027519873 553826653 /nfs/dbraw/zinc/82/66/53/553826653.db2.gz DWGIHXLZZUUVLO-HZHRSRAPSA-N 1 2 504.886 5.756 50 5 KKBALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000033356596 553942822 /nfs/dbraw/zinc/94/28/22/553942822.db2.gz MLPAGYMFKAHKRP-UHFFFAOYSA-N 1 2 604.087 6.709 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000098009879 554072120 /nfs/dbraw/zinc/07/21/20/554072120.db2.gz QTTYAPDAFFXMJB-UHFFFAOYSA-N 1 2 547.615 5.543 50 5 KKBALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n21 ZINC000098010781 554074294 /nfs/dbraw/zinc/07/42/94/554074294.db2.gz ZNCOOIIPFUYGSF-UHFFFAOYSA-N 1 2 541.633 5.399 50 5 KKBALO COc1ccc(OC)c(NC(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)c1 ZINC000050861800 554328066 /nfs/dbraw/zinc/32/80/66/554328066.db2.gz UAAWHFNISIZTMS-UHFFFAOYSA-N 1 2 523.412 5.546 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)cc1 ZINC000101619959 554808369 /nfs/dbraw/zinc/80/83/69/554808369.db2.gz GUAKJANQNJTKMX-UHFFFAOYSA-N 1 2 594.071 6.391 50 5 KKBALO 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+]21 ZINC000101671805 554825431 /nfs/dbraw/zinc/82/54/31/554825431.db2.gz WIXOSKXCILXJHS-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO 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+]21 ZINC000101671805 554825435 /nfs/dbraw/zinc/82/54/35/554825435.db2.gz WIXOSKXCILXJHS-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO 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+]21 ZINC000101672618 554826348 /nfs/dbraw/zinc/82/63/48/554826348.db2.gz SBACVMWRUYNGQB-GGKJBDKJSA-N 1 2 585.572 5.305 50 5 KKBALO 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+]21 ZINC000101672618 554826349 /nfs/dbraw/zinc/82/63/49/554826349.db2.gz SBACVMWRUYNGQB-GGKJBDKJSA-N 1 2 585.572 5.305 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103087253 555265886 /nfs/dbraw/zinc/26/58/86/555265886.db2.gz GBUACEOITCHEQV-VAVYLYDRSA-N 1 2 583.689 5.435 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000103087395 555266112 /nfs/dbraw/zinc/26/61/12/555266112.db2.gz AFEGORFSXYDHLR-UHFFFAOYSA-N 1 2 565.605 5.682 50 5 KKBALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360234 555364538 /nfs/dbraw/zinc/36/45/38/555364538.db2.gz ORSWJZBDZLFZSX-UHFFFAOYSA-N 1 2 586.479 6.841 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000103360254 555364551 /nfs/dbraw/zinc/36/45/51/555364551.db2.gz IHAKSOCTYPWZPG-UHFFFAOYSA-N 1 2 588.089 5.736 50 5 KKBALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385277 555374016 /nfs/dbraw/zinc/37/40/16/555374016.db2.gz UEOKOBMXOJMXPM-UHFFFAOYSA-N 1 2 558.063 6.249 50 5 KKBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000103415689 555397596 /nfs/dbraw/zinc/39/75/96/555397596.db2.gz YVIIFNCHZZQVIZ-SANMLTNESA-N 1 2 580.607 5.587 50 5 KKBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCC[NH+]1CCOCC1 ZINC000103419739 555400266 /nfs/dbraw/zinc/40/02/66/555400266.db2.gz FOYFUDZJMWMOJP-RUZDIDTESA-N 1 2 547.055 5.222 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103424746 555405174 /nfs/dbraw/zinc/40/51/74/555405174.db2.gz SGIJJKGPPRWOIP-UHFFFAOYSA-N 1 2 599.688 5.839 50 5 KKBALO O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103428490 555410986 /nfs/dbraw/zinc/41/09/86/555410986.db2.gz NWJBKVSAGPBXPH-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)n3c2)c1 ZINC000103428512 555411011 /nfs/dbraw/zinc/41/10/11/555411011.db2.gz NXKRKLYIZULVRX-UHFFFAOYSA-N 1 2 599.613 6.862 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103428514 555411052 /nfs/dbraw/zinc/41/10/52/555411052.db2.gz VYHYMGXRQNYQAC-UHFFFAOYSA-N 1 2 561.642 5.852 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000103432984 555415232 /nfs/dbraw/zinc/41/52/32/555415232.db2.gz WPNRBKZLVSWABU-UHFFFAOYSA-N 1 2 566.061 6.496 50 5 KKBALO 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 ZINC000229624334 572157800 /nfs/dbraw/zinc/15/78/00/572157800.db2.gz AFMJNMFGJOBXNT-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000229624334 572157804 /nfs/dbraw/zinc/15/78/04/572157804.db2.gz AFMJNMFGJOBXNT-IDFSYQMWSA-N 1 2 571.589 5.585 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229992761 572177227 /nfs/dbraw/zinc/17/72/27/572177227.db2.gz CZIWASWPOFICDG-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229992761 572177229 /nfs/dbraw/zinc/17/72/29/572177229.db2.gz CZIWASWPOFICDG-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247331428 572241642 /nfs/dbraw/zinc/24/16/42/572241642.db2.gz OYDUHNVBJBYTNM-UPOHCCNUSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247331428 572241643 /nfs/dbraw/zinc/24/16/43/572241643.db2.gz OYDUHNVBJBYTNM-UPOHCCNUSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247351884 572241900 /nfs/dbraw/zinc/24/19/00/572241900.db2.gz WIXOSKXCILXJHS-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247351884 572241903 /nfs/dbraw/zinc/24/19/03/572241903.db2.gz WIXOSKXCILXJHS-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO 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 ZINC000229647973 1071252621 /nfs/dbraw/zinc/25/26/21/1071252621.db2.gz QLVSTNCGMUSMBH-XLCRYHPNSA-N 1 2 547.592 5.638 50 5 KKBALO 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 ZINC000229647973 1071252625 /nfs/dbraw/zinc/25/26/25/1071252625.db2.gz QLVSTNCGMUSMBH-XLCRYHPNSA-N 1 2 547.592 5.638 50 5 KKBALO CC[N@H+](CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677614 553687759 /nfs/dbraw/zinc/68/77/59/553687759.db2.gz LEMQYCBVZGNSFL-UHFFFAOYSA-N 1 2 500.521 6.503 50 5 KKBALO CC[N@@H+](CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677614 553687761 /nfs/dbraw/zinc/68/77/61/553687761.db2.gz LEMQYCBVZGNSFL-UHFFFAOYSA-N 1 2 500.521 6.503 50 5 KKBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000020108248 553691194 /nfs/dbraw/zinc/69/11/94/553691194.db2.gz RCNNCAQSTYZETF-GDLZYMKVSA-N 1 2 515.610 6.081 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096288321 553739484 /nfs/dbraw/zinc/73/94/84/553739484.db2.gz LUKCMZCVZRBZMP-UHFFFAOYSA-N 1 2 509.610 5.248 50 5 KKBALO O=C(COc1ccc(Cl)cc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009889 554072193 /nfs/dbraw/zinc/07/21/93/554072193.db2.gz KHHZDMXOUCZZFB-UHFFFAOYSA-N 1 2 582.060 5.953 50 5 KKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000062556269 554506617 /nfs/dbraw/zinc/50/66/17/554506617.db2.gz WWKZNABFUABKEP-HSZRJFAPSA-N 1 2 518.923 5.769 50 5 KKBALO CC[N@H+](CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1cccc(C)c1 ZINC000101501508 554788692 /nfs/dbraw/zinc/78/86/92/554788692.db2.gz JZRGTHVUWMDCCO-UHFFFAOYSA-N 1 2 546.679 5.256 50 5 KKBALO CC[N@@H+](CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1cccc(C)c1 ZINC000101501508 554788694 /nfs/dbraw/zinc/78/86/94/554788694.db2.gz JZRGTHVUWMDCCO-UHFFFAOYSA-N 1 2 546.679 5.256 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)cc1 ZINC000101619935 554808000 /nfs/dbraw/zinc/80/80/00/554808000.db2.gz LHVBMLLWYDYOGS-UHFFFAOYSA-N 1 2 573.653 6.046 50 5 KKBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)n3c2)cc1 ZINC000101619955 554808390 /nfs/dbraw/zinc/80/83/90/554808390.db2.gz YEWHUTGNAUTSDK-UHFFFAOYSA-N 1 2 559.626 5.737 50 5 KKBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000101810863 554839501 /nfs/dbraw/zinc/83/95/01/554839501.db2.gz RPDGTKLJMZWXFL-UHFFFAOYSA-N 1 2 532.044 5.920 50 5 KKBALO COCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1[N+](=O)[O-] ZINC000102971526 555181761 /nfs/dbraw/zinc/18/17/61/555181761.db2.gz VDUIWNUQUPHDAS-UHFFFAOYSA-N 1 2 549.071 5.840 50 5 KKBALO COCCC[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1[N+](=O)[O-] ZINC000102971526 555181763 /nfs/dbraw/zinc/18/17/63/555181763.db2.gz VDUIWNUQUPHDAS-UHFFFAOYSA-N 1 2 549.071 5.840 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103065691 555246126 /nfs/dbraw/zinc/24/61/26/555246126.db2.gz HCLOQDJPOODCEJ-UHFFFAOYSA-N 1 2 545.643 6.151 50 5 KKBALO O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc(Cl)c5Cl)CC4)n3c2)c1 ZINC000103087276 555265894 /nfs/dbraw/zinc/26/58/94/555265894.db2.gz GTPLSMYELJQODZ-UHFFFAOYSA-N 1 2 622.534 6.390 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000103087321 555265919 /nfs/dbraw/zinc/26/59/19/555265919.db2.gz VNIIZPJBAAJSOM-UHFFFAOYSA-N 1 2 553.644 5.605 50 5 KKBALO O=C(C1CCCC1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360373 555364564 /nfs/dbraw/zinc/36/45/64/555364564.db2.gz PMVPYVLDHZGEBU-UHFFFAOYSA-N 1 2 544.055 6.064 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000103360251 555364639 /nfs/dbraw/zinc/36/46/39/555364639.db2.gz ROORTDHJJNDIRU-UHFFFAOYSA-N 1 2 582.060 6.197 50 5 KKBALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360348 555364662 /nfs/dbraw/zinc/36/46/62/555364662.db2.gz RHAYSTDDBLZOKC-UHFFFAOYSA-N 1 2 530.028 5.674 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103360298 555364712 /nfs/dbraw/zinc/36/47/12/555364712.db2.gz VVCIZHYVWVDAHN-UHFFFAOYSA-N 1 2 606.079 5.876 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103404510 555390935 /nfs/dbraw/zinc/39/09/35/555390935.db2.gz GCMMQZSWMLFUEQ-UHFFFAOYSA-N 1 2 561.642 5.933 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103428517 555410929 /nfs/dbraw/zinc/41/09/29/555410929.db2.gz NDSDEZIPYZEFIV-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO COC(=O)c1ccccc1CS(=O)(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103428510 555411049 /nfs/dbraw/zinc/41/10/49/555411049.db2.gz PXKCMTYWRLASFH-UHFFFAOYSA-N 1 2 625.707 5.011 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103432977 555415135 /nfs/dbraw/zinc/41/51/35/555415135.db2.gz PDEKBXHHIAJPHW-UHFFFAOYSA-N 1 2 596.087 6.091 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000103434657 555417009 /nfs/dbraw/zinc/41/70/09/555417009.db2.gz RPNVGIZWBOPMMA-UHFFFAOYSA-N 1 2 599.613 6.862 50 5 KKBALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)C1 ZINC000103434633 555417135 /nfs/dbraw/zinc/41/71/35/555417135.db2.gz IKGZNYJQTJDZIN-GGXMVOPNSA-N 1 2 581.717 6.043 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)cc1 ZINC000150482131 571512971 /nfs/dbraw/zinc/51/29/71/571512971.db2.gz CWVOOFRDUMLPPI-UHFFFAOYSA-N 1 2 639.137 6.285 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229610134 572156507 /nfs/dbraw/zinc/15/65/07/572156507.db2.gz UYWKKVIQGBEANC-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229610134 572156510 /nfs/dbraw/zinc/15/65/10/572156510.db2.gz UYWKKVIQGBEANC-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229619391 572156927 /nfs/dbraw/zinc/15/69/27/572156927.db2.gz FKWLUXZNSYSCKD-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229619391 572156929 /nfs/dbraw/zinc/15/69/29/572156929.db2.gz FKWLUXZNSYSCKD-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229977792 572176028 /nfs/dbraw/zinc/17/60/28/572176028.db2.gz UYWKKVIQGBEANC-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229977792 572176034 /nfs/dbraw/zinc/17/60/34/572176034.db2.gz UYWKKVIQGBEANC-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000253374791 572282302 /nfs/dbraw/zinc/28/23/02/572282302.db2.gz NNMUSNAJXQOONC-CPONHVLOSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253374791 572282303 /nfs/dbraw/zinc/28/23/03/572282303.db2.gz NNMUSNAJXQOONC-CPONHVLOSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253488118 572291273 /nfs/dbraw/zinc/29/12/73/572291273.db2.gz XIRUWOOZGAGXCD-ACZXLBTNSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000253488118 572291274 /nfs/dbraw/zinc/29/12/74/572291274.db2.gz XIRUWOOZGAGXCD-ACZXLBTNSA-N 1 2 599.599 5.502 50 5 KKBALO 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+]21 ZINC000247309860 1069777874 /nfs/dbraw/zinc/77/78/74/1069777874.db2.gz HZJJTVSUAGHUPD-TVXPCSCSSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000247309860 1069777889 /nfs/dbraw/zinc/77/78/89/1069777889.db2.gz HZJJTVSUAGHUPD-TVXPCSCSSA-N 1 2 547.592 5.638 50 5 KKBALO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCC[NH+]3CCN(c4ccccc4)CC3)c12 ZINC000009108569 553209564 /nfs/dbraw/zinc/20/95/64/553209564.db2.gz VOJPKOPMQUYPIL-UHFFFAOYSA-N 1 2 516.601 5.175 50 5 KKBALO Cc1ccc(-c2ccc([C@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4[nH+]c5ccccc5n43)o2)cc1[N+](=O)[O-] ZINC000012462453 553367323 /nfs/dbraw/zinc/36/73/23/553367323.db2.gz XBZFCUZMAJJKJC-MHZLTWQESA-N 1 2 505.534 6.441 50 5 KKBALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015982126 553548972 /nfs/dbraw/zinc/54/89/72/553548972.db2.gz ZOLSUBBQPNKUSF-HSZRJFAPSA-N 1 2 518.923 5.769 50 5 KKBALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015982124 553549060 /nfs/dbraw/zinc/54/90/60/553549060.db2.gz ZOLSUBBQPNKUSF-QHCPKHFHSA-N 1 2 518.923 5.769 50 5 KKBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288343 553739716 /nfs/dbraw/zinc/73/97/16/553739716.db2.gz BXJVSJCWKISLFY-UHFFFAOYSA-N 1 2 517.589 5.535 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096292309 553746172 /nfs/dbraw/zinc/74/61/72/553746172.db2.gz QKDCORHFTVKYGX-UHFFFAOYSA-N 1 2 525.609 5.029 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096292436 553746283 /nfs/dbraw/zinc/74/62/83/553746283.db2.gz QRRDRNNVWFJTJJ-UHFFFAOYSA-N 1 2 521.577 5.436 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000098009881 554072125 /nfs/dbraw/zinc/07/21/25/554072125.db2.gz PVTBILLCISIXDG-UHFFFAOYSA-N 1 2 588.089 5.736 50 5 KKBALO 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+]21 ZINC000101670992 554824462 /nfs/dbraw/zinc/82/44/62/554824462.db2.gz YYPROOUPLMEMIX-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO 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+]21 ZINC000101670992 554824463 /nfs/dbraw/zinc/82/44/63/554824463.db2.gz YYPROOUPLMEMIX-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO CCOC(=O)c1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000102926387 555150702 /nfs/dbraw/zinc/15/07/02/555150702.db2.gz CEEDODZKCDOTFX-UHFFFAOYSA-N 1 2 559.069 5.172 50 5 KKBALO CCOC(=O)c1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000102926387 555150703 /nfs/dbraw/zinc/15/07/03/555150703.db2.gz CEEDODZKCDOTFX-UHFFFAOYSA-N 1 2 559.069 5.172 50 5 KKBALO Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CC[NH+](Cc4cccc([N+](=O)[O-])c4)CC3)c12 ZINC000103154997 555319481 /nfs/dbraw/zinc/31/94/81/555319481.db2.gz BJKNXKYJCFCDKK-UHFFFAOYSA-N 1 2 533.636 5.254 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000103259773 555346328 /nfs/dbraw/zinc/34/63/28/555346328.db2.gz ZGURJYFUUKIVDP-UHFFFAOYSA-N 1 2 615.612 6.562 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cc5ccccc5s4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103265791 555347414 /nfs/dbraw/zinc/34/74/14/555347414.db2.gz JSHBNSSRULYECK-UHFFFAOYSA-N 1 2 603.704 6.758 50 5 KKBALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000103360284 555364678 /nfs/dbraw/zinc/36/46/78/555364678.db2.gz KSWLQOMHXABXMX-UHFFFAOYSA-N 1 2 602.116 6.045 50 5 KKBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000103365625 555365729 /nfs/dbraw/zinc/36/57/29/555365729.db2.gz JFPNYTZQKCZDQI-AREMUKBSSA-N 1 2 547.055 5.222 50 5 KKBALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371752 555367102 /nfs/dbraw/zinc/36/71/02/555367102.db2.gz WBUJBYZIAZPRRD-UHFFFAOYSA-N 1 2 591.615 6.615 50 5 KKBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371867 555367372 /nfs/dbraw/zinc/36/73/72/555367372.db2.gz OQJUARCVGWTHIW-UHFFFAOYSA-N 1 2 585.586 6.553 50 5 KKBALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385161 555373641 /nfs/dbraw/zinc/37/36/41/555373641.db2.gz TZGPUMCTULRPET-UHFFFAOYSA-N 1 2 541.995 5.781 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385207 555373775 /nfs/dbraw/zinc/37/37/75/555373775.db2.gz NDAKTTORDSMLCZ-UHFFFAOYSA-N 1 2 596.087 6.091 50 5 KKBALO Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103427970 555409840 /nfs/dbraw/zinc/40/98/40/555409840.db2.gz BQOSOMNLCFEBEL-UHFFFAOYSA-N 1 2 576.613 5.751 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103428543 555410945 /nfs/dbraw/zinc/41/09/45/555410945.db2.gz IISSWJAWPPCYEK-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103428530 555411031 /nfs/dbraw/zinc/41/10/31/555411031.db2.gz QLTPGXUQPCADLI-UHFFFAOYSA-N 1 2 585.661 5.531 50 5 KKBALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103428577 555411410 /nfs/dbraw/zinc/41/14/10/555411410.db2.gz OGWZMYMMCGRZAU-UHSQPCAPSA-N 1 2 567.690 5.734 50 5 KKBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cc6ccccc6s5)cn43)CC2)cc1 ZINC000103433001 555415201 /nfs/dbraw/zinc/41/52/01/555415201.db2.gz INGBNQCTTSWJNJ-UHFFFAOYSA-N 1 2 609.733 6.298 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103432937 555415226 /nfs/dbraw/zinc/41/52/26/555415226.db2.gz KTORCXONPPBDNF-UHFFFAOYSA-N 1 2 611.724 5.790 50 5 KKBALO COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000103434642 555417064 /nfs/dbraw/zinc/41/70/64/555417064.db2.gz SDKHQBPZNGEQNU-UHFFFAOYSA-N 1 2 615.612 6.562 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103434666 555417091 /nfs/dbraw/zinc/41/70/91/555417091.db2.gz UPSCYPRHUCFMAJ-UHFFFAOYSA-N 1 2 559.670 6.460 50 5 KKBALO 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 ZINC000103520514 555425710 /nfs/dbraw/zinc/42/57/10/555425710.db2.gz UJXJYYUZGWGZMW-KHLUAOTOSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000103520514 555425716 /nfs/dbraw/zinc/42/57/16/555425716.db2.gz UJXJYYUZGWGZMW-KHLUAOTOSA-N 1 2 571.589 5.585 50 5 KKBALO Clc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(Cl)c(Cl)c6)nnc4n23)C[N@H+](Cc2ccccc2)CC5)cc1Cl ZINC000150411352 571483821 /nfs/dbraw/zinc/48/38/21/571483821.db2.gz PGQNGHDHSMHAIL-UHFFFAOYSA-N 1 2 743.598 9.743 50 5 KKBALO Clc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(Cl)c(Cl)c6)nnc4n23)C[N@@H+](Cc2ccccc2)CC5)cc1Cl ZINC000150411352 571483823 /nfs/dbraw/zinc/48/38/23/571483823.db2.gz PGQNGHDHSMHAIL-UHFFFAOYSA-N 1 2 743.598 9.743 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615361 572157056 /nfs/dbraw/zinc/15/70/56/572157056.db2.gz YYPROOUPLMEMIX-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615361 572157058 /nfs/dbraw/zinc/15/70/58/572157058.db2.gz YYPROOUPLMEMIX-GYPIRZFJSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229616995 572157069 /nfs/dbraw/zinc/15/70/69/572157069.db2.gz CZIWASWPOFICDG-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229616995 572157072 /nfs/dbraw/zinc/15/70/72/572157072.db2.gz CZIWASWPOFICDG-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229984806 572176708 /nfs/dbraw/zinc/17/67/08/572176708.db2.gz OZHQHXSCWYIWIL-CKPORNQBSA-N 1 2 541.563 5.577 50 5 KKBALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229984806 572176711 /nfs/dbraw/zinc/17/67/11/572176711.db2.gz OZHQHXSCWYIWIL-CKPORNQBSA-N 1 2 541.563 5.577 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247318206 572241291 /nfs/dbraw/zinc/24/12/91/572241291.db2.gz KYSWBXRMYWBYRO-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247318206 572241293 /nfs/dbraw/zinc/24/12/93/572241293.db2.gz KYSWBXRMYWBYRO-LUIYPFIDSA-N 1 2 559.553 5.716 50 5 KKBALO 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+]21 ZINC000229977073 1069730811 /nfs/dbraw/zinc/73/08/11/1069730811.db2.gz HZJJTVSUAGHUPD-DZHULAFLSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000229977073 1069730818 /nfs/dbraw/zinc/73/08/18/1069730818.db2.gz HZJJTVSUAGHUPD-DZHULAFLSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000247335427 1069789976 /nfs/dbraw/zinc/78/99/76/1069789976.db2.gz QLVSTNCGMUSMBH-TVXPCSCSSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000247335427 1069789989 /nfs/dbraw/zinc/78/99/89/1069789989.db2.gz QLVSTNCGMUSMBH-TVXPCSCSSA-N 1 2 547.592 5.638 50 5 KKBALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004788249 552482960 /nfs/dbraw/zinc/48/29/60/552482960.db2.gz KEEDHOGIZXGPTC-VXKWHMMOSA-N 1 2 558.683 5.001 50 5 KKBALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004788252 552483001 /nfs/dbraw/zinc/48/30/01/552483001.db2.gz KEEDHOGIZXGPTC-FGZHOGPDSA-N 1 2 558.683 5.001 50 5 KKBALO CC[C@@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009473197 553270773 /nfs/dbraw/zinc/27/07/73/553270773.db2.gz VQXHBYCXZUQPOZ-OAQYLSRUSA-N 1 2 506.429 5.380 50 5 KKBALO O=C(c1ccc(SCc2cccc(Br)c2)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013544478 553469743 /nfs/dbraw/zinc/46/97/43/553469743.db2.gz OCVSXWFHPXHGPQ-UHFFFAOYSA-N 1 2 513.417 5.007 50 5 KKBALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)C[N@@H+](C)CC4)cc1 ZINC000020330112 553639455 /nfs/dbraw/zinc/63/94/55/553639455.db2.gz KCRBYMZLJSERIH-UHFFFAOYSA-N 1 2 508.625 5.034 50 5 KKBALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)C[N@H+](C)CC4)cc1 ZINC000020330112 553639457 /nfs/dbraw/zinc/63/94/57/553639457.db2.gz KCRBYMZLJSERIH-UHFFFAOYSA-N 1 2 508.625 5.034 50 5 KKBALO CC[C@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000033357845 553951385 /nfs/dbraw/zinc/95/13/85/553951385.db2.gz ZDOUGEMQAKJFCT-QFIPXVFZSA-N 1 2 535.423 6.036 50 5 KKBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000034683921 553986357 /nfs/dbraw/zinc/98/63/57/553986357.db2.gz LEIWVUNGYVQHFH-UHFFFAOYSA-N 1 2 521.973 5.386 50 5 KKBALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384574 554238511 /nfs/dbraw/zinc/23/85/11/554238511.db2.gz DNUHHLRYVKCMFF-UHFFFAOYSA-N 1 2 511.626 5.657 50 5 KKBALO CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)cc1 ZINC000050861802 554328086 /nfs/dbraw/zinc/32/80/86/554328086.db2.gz SOAPLMKIHGCOCX-UHFFFAOYSA-N 1 2 535.423 5.706 50 5 KKBALO Cc1ccc2[nH]c3c(cc(NCC[NH+]4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101016835 554560437 /nfs/dbraw/zinc/56/04/37/554560437.db2.gz NVBJBFSRUQPERL-UHFFFAOYSA-N 1 2 530.628 5.483 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000101619744 554807633 /nfs/dbraw/zinc/80/76/33/554807633.db2.gz FMHCDJMGUGGNDH-UHFFFAOYSA-N 1 2 589.652 5.746 50 5 KKBALO 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+]21 ZINC000101671591 554825130 /nfs/dbraw/zinc/82/51/30/554825130.db2.gz UYWKKVIQGBEANC-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO 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+]21 ZINC000101671591 554825131 /nfs/dbraw/zinc/82/51/31/554825131.db2.gz UYWKKVIQGBEANC-TVNXZVQQSA-N 1 2 559.553 5.716 50 5 KKBALO CC(C)(C)c1ccc2[nH]c3c(cc(NCC[NH+]4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101756001 554835768 /nfs/dbraw/zinc/83/57/68/554835768.db2.gz NMLWSXIGCIOTCX-UHFFFAOYSA-N 1 2 572.709 6.473 50 5 KKBALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103087241 555265856 /nfs/dbraw/zinc/26/58/56/555265856.db2.gz MOKPMEHNJLOIMB-UHFFFAOYSA-N 1 2 567.671 5.391 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103087433 555266106 /nfs/dbraw/zinc/26/61/06/555266106.db2.gz NXIZMUZUAGYFOU-UHFFFAOYSA-N 1 2 592.612 5.451 50 5 KKBALO O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000103360236 555364690 /nfs/dbraw/zinc/36/46/90/555364690.db2.gz CVDYCJIUUDCFTD-UHFFFAOYSA-N 1 2 622.534 6.390 50 5 KKBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000103365624 555365853 /nfs/dbraw/zinc/36/58/53/555365853.db2.gz JFPNYTZQKCZDQI-SANMLTNESA-N 1 2 547.055 5.222 50 5 KKBALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371820 555367267 /nfs/dbraw/zinc/36/72/67/555367267.db2.gz NNTZKQONVOSKGK-UFHPHHKVSA-N 1 2 621.660 6.445 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103389143 555375446 /nfs/dbraw/zinc/37/54/46/555375446.db2.gz HHZZZZPCRQQUGL-UHFFFAOYSA-N 1 2 603.576 6.692 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398040 555384188 /nfs/dbraw/zinc/38/41/88/555384188.db2.gz OAVJOQZFQMDXLI-UHFFFAOYSA-N 1 2 585.586 6.553 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398238 555384674 /nfs/dbraw/zinc/38/46/74/555384674.db2.gz JYSWJFHOTWGDNW-UHFFFAOYSA-N 1 2 573.678 6.749 50 5 KKBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn43)CC2)ccc1Cl ZINC000103426308 555407752 /nfs/dbraw/zinc/40/77/52/555407752.db2.gz JFORCALWGOWHFB-UHFFFAOYSA-N 1 2 622.534 6.390 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103428473 555410999 /nfs/dbraw/zinc/41/09/99/555410999.db2.gz YPWPXGRFHNCWRX-UHFFFAOYSA-N 1 2 537.645 5.904 50 5 KKBALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103428466 555411026 /nfs/dbraw/zinc/41/10/26/555411026.db2.gz KEVFLHMTXGHMBY-UHFFFAOYSA-N 1 2 583.670 5.092 50 5 KKBALO CO[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103428581 555411407 /nfs/dbraw/zinc/41/14/07/555411407.db2.gz OGWZMYMMCGRZAU-GGXMVOPNSA-N 1 2 567.690 5.734 50 5 KKBALO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103428772 555411699 /nfs/dbraw/zinc/41/16/99/555411699.db2.gz YEMNDZAREITVCO-VWLOTQADSA-N 1 2 549.027 5.492 50 5 KKBALO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCC[NH+]1CCOCC1 ZINC000103428770 555411742 /nfs/dbraw/zinc/41/17/42/555411742.db2.gz YEMNDZAREITVCO-RUZDIDTESA-N 1 2 549.027 5.492 50 5 KKBALO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n2c1 ZINC000103434799 555417376 /nfs/dbraw/zinc/41/73/76/555417376.db2.gz ADOVZDOEGGWVTQ-UHFFFAOYSA-N 1 2 600.506 7.150 50 5 KKBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103434736 555417410 /nfs/dbraw/zinc/41/74/10/555417410.db2.gz XGJYPGQGSXIIKF-UHFFFAOYSA-N 1 2 603.576 6.692 50 5 KKBALO O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)c1 ZINC000150476145 571510915 /nfs/dbraw/zinc/51/09/15/571510915.db2.gz YDLDIKYCXACNNZ-UHFFFAOYSA-N 1 2 672.689 6.650 50 5 KKBALO 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 ZINC000229605279 572155918 /nfs/dbraw/zinc/15/59/18/572155918.db2.gz KHCJVOYEERZCRS-CPJIJYJCSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000229605279 572155922 /nfs/dbraw/zinc/15/59/22/572155922.db2.gz KHCJVOYEERZCRS-CPJIJYJCSA-N 1 2 599.599 5.502 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615217 572157299 /nfs/dbraw/zinc/15/72/99/572157299.db2.gz QZCMMIUCUBLAPD-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615217 572157302 /nfs/dbraw/zinc/15/73/02/572157302.db2.gz QZCMMIUCUBLAPD-GYPIRZFJSA-N 1 2 576.008 6.230 50 5 KKBALO 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 ZINC000229626043 572157844 /nfs/dbraw/zinc/15/78/44/572157844.db2.gz CBXSBQLRTDYRMY-IZJWOVIGSA-N 1 2 585.616 5.975 50 5 KKBALO 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 ZINC000229626043 572157847 /nfs/dbraw/zinc/15/78/47/572157847.db2.gz CBXSBQLRTDYRMY-IZJWOVIGSA-N 1 2 585.616 5.975 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229999017 572177827 /nfs/dbraw/zinc/17/78/27/572177827.db2.gz KYSWBXRMYWBYRO-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229999017 572177829 /nfs/dbraw/zinc/17/78/29/572177829.db2.gz KYSWBXRMYWBYRO-CKPORNQBSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340178 572241628 /nfs/dbraw/zinc/24/16/28/572241628.db2.gz SBACVMWRUYNGQB-IDFSYQMWSA-N 1 2 585.572 5.305 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340178 572241629 /nfs/dbraw/zinc/24/16/29/572241629.db2.gz SBACVMWRUYNGQB-IDFSYQMWSA-N 1 2 585.572 5.305 50 5 KKBALO Cc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000000734499 551539717 /nfs/dbraw/zinc/53/97/17/551539717.db2.gz AEUISBVZYJVEPF-RMKNXTFCSA-N 1 2 521.621 5.536 50 5 KKBALO O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020664461 553686472 /nfs/dbraw/zinc/68/64/72/553686472.db2.gz LUYJSTHVCWSZAS-UHFFFAOYSA-N 1 2 512.429 5.467 50 5 KKBALO CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]34)c2cc1C ZINC000087515659 553693251 /nfs/dbraw/zinc/69/32/51/553693251.db2.gz VWNYWMQTGMMBAE-GNXNGOQTSA-N 1 2 676.928 5.568 50 5 in-vitro KKBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000096279547 553736023 /nfs/dbraw/zinc/73/60/23/553736023.db2.gz DOFWJNLUWNZXSM-UHFFFAOYSA-N 1 2 512.035 5.468 50 5 KKBALO O=C(C1CC1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096288046 553739167 /nfs/dbraw/zinc/73/91/67/553739167.db2.gz NZOLGHGYXCBGJD-UHFFFAOYSA-N 1 2 516.001 5.284 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096292447 553746561 /nfs/dbraw/zinc/74/65/61/553746561.db2.gz DBOQKRZLBBQMRQ-UHFFFAOYSA-N 1 2 509.610 5.329 50 5 KKBALO O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358214 553953706 /nfs/dbraw/zinc/95/37/06/553953706.db2.gz GNTSODVFCKWKHV-GDLZYMKVSA-N 1 2 622.972 7.709 50 5 KKBALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009892 554072302 /nfs/dbraw/zinc/07/23/02/554072302.db2.gz AQNZIDYOYMUHHR-UHFFFAOYSA-N 1 2 535.579 5.674 50 5 KKBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2nc(NC3CCCC3)c3ccccc3[nH+]2)CC1 ZINC000100302130 554291944 /nfs/dbraw/zinc/29/19/44/554291944.db2.gz AHDIVEUAIIQJRT-UHFFFAOYSA-N 1 2 531.495 5.146 50 5 KKBALO CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6[nH+]c(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)OC)[C@@H]3C ZINC000100425575 554387064 /nfs/dbraw/zinc/38/70/64/554387064.db2.gz QYPDYOQKLXRZQA-PGRDOPGGSA-N 1 2 548.687 7.302 50 5 KKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000062556263 554506606 /nfs/dbraw/zinc/50/66/06/554506606.db2.gz WWKZNABFUABKEP-QHCPKHFHSA-N 1 2 518.923 5.769 50 5 KKBALO 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 ZINC000101591369 554802830 /nfs/dbraw/zinc/80/28/30/554802830.db2.gz KHCJVOYEERZCRS-CXNUKBDRSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101591369 554802832 /nfs/dbraw/zinc/80/28/32/554802832.db2.gz KHCJVOYEERZCRS-CXNUKBDRSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000101673751 554827386 /nfs/dbraw/zinc/82/73/86/554827386.db2.gz UJXJYYUZGWGZMW-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000101673751 554827388 /nfs/dbraw/zinc/82/73/88/554827388.db2.gz UJXJYYUZGWGZMW-GGKJBDKJSA-N 1 2 571.589 5.585 50 5 KKBALO COc1ccccc1N1CC[NH+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102440260 554929193 /nfs/dbraw/zinc/92/91/93/554929193.db2.gz NTEXYTGXMHHWDD-UHFFFAOYSA-N 1 2 602.735 6.481 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103065758 555246114 /nfs/dbraw/zinc/24/61/14/555246114.db2.gz KVSDWDYQMYEHJI-UHFFFAOYSA-N 1 2 537.645 5.904 50 5 KKBALO O=C(COCc1ccccc1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371777 555367414 /nfs/dbraw/zinc/36/74/14/555367414.db2.gz WJLCVDNDOIXOLK-UHFFFAOYSA-N 1 2 629.639 6.456 50 5 KKBALO CO[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371811 555367426 /nfs/dbraw/zinc/36/74/26/555367426.db2.gz NNTZKQONVOSKGK-RBJSKKJNSA-N 1 2 621.660 6.445 50 5 KKBALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371945 555367440 /nfs/dbraw/zinc/36/74/40/555367440.db2.gz APRUAXOULFLNFJ-UHFFFAOYSA-N 1 2 563.580 6.040 50 5 KKBALO Cc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103373102 555368316 /nfs/dbraw/zinc/36/83/16/555368316.db2.gz AJFZEWJISPBJKF-UHFFFAOYSA-N 1 2 531.616 5.843 50 5 KKBALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103408694 555394300 /nfs/dbraw/zinc/39/43/00/555394300.db2.gz BOOOECMGWLNYKJ-UHFFFAOYSA-N 1 2 525.540 5.267 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103418872 555398736 /nfs/dbraw/zinc/39/87/36/555398736.db2.gz GWIQRGDJGKJDQL-UHFFFAOYSA-N 1 2 599.688 5.839 50 5 KKBALO COc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000103418914 555399042 /nfs/dbraw/zinc/39/90/42/555399042.db2.gz NSTCFWPMOXITGT-UHFFFAOYSA-N 1 2 611.724 5.708 50 5 KKBALO COc1cc(F)ccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103424743 555404683 /nfs/dbraw/zinc/40/46/83/555404683.db2.gz CJTNIWXENXFQCG-UHFFFAOYSA-N 1 2 601.660 5.231 50 5 KKBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccccc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)c1 ZINC000103427979 555409850 /nfs/dbraw/zinc/40/98/50/555409850.db2.gz SHWXUCHETMKLMY-UHFFFAOYSA-N 1 2 588.089 5.736 50 5 KKBALO 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 ZINC000229611551 572156320 /nfs/dbraw/zinc/15/63/20/572156320.db2.gz ZYXGEGNZIYMEEU-IDFSYQMWSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000229611551 572156325 /nfs/dbraw/zinc/15/63/25/572156325.db2.gz ZYXGEGNZIYMEEU-IDFSYQMWSA-N 1 2 555.590 5.885 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989505 572177258 /nfs/dbraw/zinc/17/72/58/572177258.db2.gz QZCMMIUCUBLAPD-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989505 572177263 /nfs/dbraw/zinc/17/72/63/572177263.db2.gz QZCMMIUCUBLAPD-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO 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+]21 ZINC000247302848 572240905 /nfs/dbraw/zinc/24/09/05/572240905.db2.gz FNXRVTBRAAEYRE-LWSSLDFYSA-N 1 2 549.370 5.056 50 5 KKBALO 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+]21 ZINC000247302848 572240906 /nfs/dbraw/zinc/24/09/06/572240906.db2.gz FNXRVTBRAAEYRE-LWSSLDFYSA-N 1 2 549.370 5.056 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247318219 572241278 /nfs/dbraw/zinc/24/12/78/572241278.db2.gz KYSWBXRMYWBYRO-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247318219 572241281 /nfs/dbraw/zinc/24/12/81/572241281.db2.gz KYSWBXRMYWBYRO-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247351879 572242024 /nfs/dbraw/zinc/24/20/24/572242024.db2.gz WIXOSKXCILXJHS-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247351879 572242026 /nfs/dbraw/zinc/24/20/26/572242026.db2.gz WIXOSKXCILXJHS-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247359495 572242201 /nfs/dbraw/zinc/24/22/01/572242201.db2.gz YYPROOUPLMEMIX-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247359495 572242202 /nfs/dbraw/zinc/24/22/02/572242202.db2.gz YYPROOUPLMEMIX-UPOHCCNUSA-N 1 2 559.553 5.716 50 5 KKBALO 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 ZINC000248117994 572254147 /nfs/dbraw/zinc/25/41/47/572254147.db2.gz CHZRWCNJNSGYPL-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248117994 572254148 /nfs/dbraw/zinc/25/41/48/572254148.db2.gz CHZRWCNJNSGYPL-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000253487438 572290591 /nfs/dbraw/zinc/29/05/91/572290591.db2.gz KHCJVOYEERZCRS-ACZXLBTNSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000253487438 572290593 /nfs/dbraw/zinc/29/05/93/572290593.db2.gz KHCJVOYEERZCRS-ACZXLBTNSA-N 1 2 599.599 5.502 50 5 KKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2 ZINC000022077986 1069762716 /nfs/dbraw/zinc/76/27/16/1069762716.db2.gz YSOJGHIVNDFUHW-MUUNZHRXSA-N 1 2 504.970 6.673 50 5 KKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2 ZINC000022077986 1069762728 /nfs/dbraw/zinc/76/27/28/1069762728.db2.gz YSOJGHIVNDFUHW-MUUNZHRXSA-N 1 2 504.970 6.673 50 5 KKBALO 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+]21 ZINC000101312181 1070956449 /nfs/dbraw/zinc/95/64/49/1070956449.db2.gz QLVSTNCGMUSMBH-FJUJMQFGSA-N 1 2 547.592 5.638 50 5 KKBALO 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+]21 ZINC000101312181 1070956459 /nfs/dbraw/zinc/95/64/59/1070956459.db2.gz QLVSTNCGMUSMBH-FJUJMQFGSA-N 1 2 547.592 5.638 50 5 KKBALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000001425338 551669284 /nfs/dbraw/zinc/66/92/84/551669284.db2.gz MOGJQHMFOHMMSH-JXMROGBWSA-N 1 2 529.549 5.420 50 5 KKBALO O=c1cc(CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)nc2ccc(Cl)cn12 ZINC000002973963 552245744 /nfs/dbraw/zinc/24/57/44/552245744.db2.gz RBTFILLRDINMCO-UHFFFAOYSA-N 1 2 522.815 5.752 50 5 KKBALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000011757857 553340975 /nfs/dbraw/zinc/34/09/75/553340975.db2.gz BNSPKXXMIDCENZ-SANMLTNESA-N 1 2 540.649 5.210 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000085410200 553680331 /nfs/dbraw/zinc/68/03/31/553680331.db2.gz CRDFKLVHSPAROV-UHFFFAOYSA-N 1 2 511.626 5.575 50 5 KKBALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096288042 553739223 /nfs/dbraw/zinc/73/92/23/553739223.db2.gz LXPDLKWILINKEB-UHFFFAOYSA-N 1 2 503.990 5.284 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096291273 553745044 /nfs/dbraw/zinc/74/50/44/553745044.db2.gz XQUWOFBZQBYWNG-UHFFFAOYSA-N 1 2 525.653 5.884 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096293680 553747067 /nfs/dbraw/zinc/74/70/67/553747067.db2.gz RUVJRVFUIPLRAJ-UHFFFAOYSA-N 1 2 523.637 5.638 50 5 KKBALO O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358211 553953611 /nfs/dbraw/zinc/95/36/11/553953611.db2.gz 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/nfs/dbraw/zinc/80/83/74/554808374.db2.gz AVCALBFQNADXQS-UHFFFAOYSA-N 1 2 565.655 5.799 50 5 KKBALO 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+]21 ZINC000101670383 554823696 /nfs/dbraw/zinc/82/36/96/554823696.db2.gz CZIWASWPOFICDG-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO 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+]21 ZINC000101670383 554823699 /nfs/dbraw/zinc/82/36/99/554823699.db2.gz CZIWASWPOFICDG-TVNXZVQQSA-N 1 2 576.008 6.230 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103065747 555246093 /nfs/dbraw/zinc/24/60/93/555246093.db2.gz LUAOVHQAGBMRGR-UHFFFAOYSA-N 1 2 579.632 6.072 50 5 KKBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103087440 555266109 /nfs/dbraw/zinc/26/61/09/555266109.db2.gz KZCZLEVIFGHDOQ-UHFFFAOYSA-N 1 2 591.668 5.446 50 5 KKBALO O=C(c1cccc(F)c1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371758 555367029 /nfs/dbraw/zinc/36/70/29/555367029.db2.gz RRETULCHSTVKFZ-UHFFFAOYSA-N 1 2 603.576 6.692 50 5 KKBALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103410219 555396367 /nfs/dbraw/zinc/39/63/67/555396367.db2.gz CFUNTBGOTMYILE-UHFFFAOYSA-N 1 2 545.643 6.151 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000103418936 555399122 /nfs/dbraw/zinc/39/91/22/555399122.db2.gz KFGPQWGESYGTPK-UHFFFAOYSA-N 1 2 597.697 5.482 50 5 KKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103428541 555410971 /nfs/dbraw/zinc/41/09/71/555410971.db2.gz SJTGBQQUUTUPNJ-UHFFFAOYSA-N 1 2 549.606 5.982 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000103428781 555411645 /nfs/dbraw/zinc/41/16/45/555411645.db2.gz MUHJWIGTMPRYHR-UHFFFAOYSA-N 1 2 597.697 5.400 50 5 KKBALO CO[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)C1 ZINC000103434629 555417100 /nfs/dbraw/zinc/41/71/00/555417100.db2.gz IKGZNYJQTJDZIN-UHSQPCAPSA-N 1 2 581.717 6.043 50 5 KKBALO 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 ZINC000103537168 555436288 /nfs/dbraw/zinc/43/62/88/555436288.db2.gz LFXOAIZPQLAAIT-FVYOSNSJSA-N 1 2 555.590 5.885 50 5 KKBALO 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 ZINC000103537168 555436292 /nfs/dbraw/zinc/43/62/92/555436292.db2.gz LFXOAIZPQLAAIT-FVYOSNSJSA-N 1 2 555.590 5.885 50 5 KKBALO O=C(c1cccs1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000107390885 571419997 /nfs/dbraw/zinc/41/99/97/571419997.db2.gz ZMSZFRMJGWJWRE-UHFFFAOYSA-N 1 2 541.608 5.735 50 5 KKBALO COc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000150423459 571488844 /nfs/dbraw/zinc/48/88/44/571488844.db2.gz SNOIVOKSJNVNMM-UHFFFAOYSA-N 1 2 662.566 5.854 50 5 KKBALO 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+]21 ZINC000150436370 571496275 /nfs/dbraw/zinc/49/62/75/571496275.db2.gz OYDUHNVBJBYTNM-TVNXZVQQSA-N 1 2 620.459 6.339 50 5 KKBALO 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+]21 ZINC000150436370 571496277 /nfs/dbraw/zinc/49/62/77/571496277.db2.gz OYDUHNVBJBYTNM-TVNXZVQQSA-N 1 2 620.459 6.339 50 5 KKBALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000150471626 571509596 /nfs/dbraw/zinc/50/95/96/571509596.db2.gz ZCTNXICHCDNZLH-UHFFFAOYSA-N 1 2 632.142 6.053 50 5 KKBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)c1 ZINC000150476789 571511079 /nfs/dbraw/zinc/51/10/79/571511079.db2.gz YDBUWUKBWYXWIO-UHFFFAOYSA-N 1 2 639.631 6.241 50 5 KKBALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495878 571517883 /nfs/dbraw/zinc/51/78/83/571517883.db2.gz QECGIMKLPZOCSO-UHFFFAOYSA-N 1 2 707.853 6.855 50 5 KKBALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495878 571517886 /nfs/dbraw/zinc/51/78/86/571517886.db2.gz QECGIMKLPZOCSO-UHFFFAOYSA-N 1 2 707.853 6.855 50 5 KKBALO CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000150515804 571520023 /nfs/dbraw/zinc/52/00/23/571520023.db2.gz RMSDTIJVQHYFLT-UHFFFAOYSA-N 1 2 632.142 6.135 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229959244 572173915 /nfs/dbraw/zinc/17/39/15/572173915.db2.gz WIXOSKXCILXJHS-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229959244 572173919 /nfs/dbraw/zinc/17/39/19/572173919.db2.gz WIXOSKXCILXJHS-CKPORNQBSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247297530 572240940 /nfs/dbraw/zinc/24/09/40/572240940.db2.gz CZIWASWPOFICDG-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247297530 572240942 /nfs/dbraw/zinc/24/09/42/572240942.db2.gz CZIWASWPOFICDG-LUIYPFIDSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247302670 572240949 /nfs/dbraw/zinc/24/09/49/572240949.db2.gz FKWLUXZNSYSCKD-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247302670 572240951 /nfs/dbraw/zinc/24/09/51/572240951.db2.gz FKWLUXZNSYSCKD-UPOHCCNUSA-N 1 2 576.008 6.230 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247331420 572241593 /nfs/dbraw/zinc/24/15/93/572241593.db2.gz OYDUHNVBJBYTNM-LUIYPFIDSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247331420 572241595 /nfs/dbraw/zinc/24/15/95/572241595.db2.gz OYDUHNVBJBYTNM-LUIYPFIDSA-N 1 2 620.459 6.339 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247340185 572241620 /nfs/dbraw/zinc/24/16/20/572241620.db2.gz SBACVMWRUYNGQB-YRAGKPRHSA-N 1 2 585.572 5.305 50 5 KKBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247340185 572241621 /nfs/dbraw/zinc/24/16/21/572241621.db2.gz SBACVMWRUYNGQB-YRAGKPRHSA-N 1 2 585.572 5.305 50 5 KKBALO 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 ZINC000248117980 572254086 /nfs/dbraw/zinc/25/40/86/572254086.db2.gz CHZRWCNJNSGYPL-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248117980 572254087 /nfs/dbraw/zinc/25/40/87/572254087.db2.gz CHZRWCNJNSGYPL-GGVMLGSCSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248125846 572254488 /nfs/dbraw/zinc/25/44/88/572254488.db2.gz HJDDQLIAYWPZHU-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248125846 572254489 /nfs/dbraw/zinc/25/44/89/572254489.db2.gz HJDDQLIAYWPZHU-YRAGKPRHSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248148307 572255680 /nfs/dbraw/zinc/25/56/80/572255680.db2.gz UJXJYYUZGWGZMW-HQMQMYHNSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000248148307 572255682 /nfs/dbraw/zinc/25/56/82/572255682.db2.gz UJXJYYUZGWGZMW-HQMQMYHNSA-N 1 2 571.589 5.585 50 5 KKBALO 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 ZINC000253373067 572282209 /nfs/dbraw/zinc/28/22/09/572282209.db2.gz HPEVXTCHWZUTIR-HXLKRRFRSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253373067 572282210 /nfs/dbraw/zinc/28/22/10/572282210.db2.gz HPEVXTCHWZUTIR-HXLKRRFRSA-N 1 2 599.643 6.364 50 5 KKBALO 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 ZINC000253487439 572290550 /nfs/dbraw/zinc/29/05/50/572290550.db2.gz KHCJVOYEERZCRS-ZGFYEYRMSA-N 1 2 599.599 5.502 50 5 KKBALO 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 ZINC000253487439 572290551 /nfs/dbraw/zinc/29/05/51/572290551.db2.gz KHCJVOYEERZCRS-ZGFYEYRMSA-N 1 2 599.599 5.502 50 5 KKBALO