smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CC[NH2+]CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000003942188 561689442 /nfs/dbraw/zinc/68/94/42/561689442.db2.gz SMJAADSKNHUJAN-UHFFFAOYSA-N 1 0 563.613 5.781 1 5 KKBFRO CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O ZINC000003992467 561693568 /nfs/dbraw/zinc/69/35/68/561693568.db2.gz XWCZKGRAQFTZBN-VSJLXWSYSA-O 1 0 643.959 6.642 1 5 KKBFRO CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1 ZINC000013475876 561714665 /nfs/dbraw/zinc/71/46/65/561714665.db2.gz COROQIRLVSDSBV-UHFFFAOYSA-O 1 0 518.609 6.000 1 5 KKBFRO COc1ccccc1C[N@H+](C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 ZINC000013603156 561721568 /nfs/dbraw/zinc/72/15/68/561721568.db2.gz OXLXLTXSQKGWEV-UHFFFAOYSA-N 1 0 507.590 5.453 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C)=N1 ZINC000014087672 561736129 /nfs/dbraw/zinc/73/61/29/561736129.db2.gz DMPUIQVQMKBKRW-DHUJRADRSA-N 1 0 634.733 7.588 1 5 KKBFRO CC(C)[NH+]1CCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000014949881 561745341 /nfs/dbraw/zinc/74/53/41/561745341.db2.gz IGEMJMNVYQORGC-UHFFFAOYSA-N 1 0 528.034 5.570 1 5 KKBFRO CC(C)CC/[NH+]=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000017191703 561754269 /nfs/dbraw/zinc/75/42/69/561754269.db2.gz ZQVZLQICYMOAMF-MKCFTUBBSA-N 1 0 501.461 8.128 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026290745 561780486 /nfs/dbraw/zinc/78/04/86/561780486.db2.gz AERHULSJDMNIAZ-UHFFFAOYSA-N 1 0 594.712 5.689 1 5 KKBFRO C[NH+](CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12)CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12 ZINC000026469580 561790254 /nfs/dbraw/zinc/79/02/54/561790254.db2.gz BLCYFJOUMZPEQG-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482214 561791901 /nfs/dbraw/zinc/79/19/01/561791901.db2.gz URQXQWYNIQQOOO-UHFFFAOYSA-N 1 0 577.681 5.950 1 5 KKBFRO CCC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026483815 561792105 /nfs/dbraw/zinc/79/21/05/561792105.db2.gz DXNZWTKABFCNFQ-PSXMRANNSA-N 1 0 648.760 7.978 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc43)cc2)cc1OC ZINC000026488768 561792920 /nfs/dbraw/zinc/79/29/20/561792920.db2.gz VGKBCXJCSDMYPT-UHFFFAOYSA-N 1 0 535.644 6.211 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC ZINC000026493131 561793764 /nfs/dbraw/zinc/79/37/64/561793764.db2.gz SWERTPRNJWVXQO-UHFFFAOYSA-N 1 0 579.697 6.469 1 5 KKBFRO CCOC(=O)Cn1c2ccccc2c2cc[n+]3nc(-c4cccc5ccccc54)c(-c4cccc5ccccc54)cc3c21 ZINC000026577828 561802319 /nfs/dbraw/zinc/80/23/19/561802319.db2.gz NTDWEHRYYWZMFO-UHFFFAOYSA-N 1 0 558.661 8.132 1 5 KKBFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1 ZINC000026580209 561805610 /nfs/dbraw/zinc/80/56/10/561805610.db2.gz SNLNBLRAKFOCGE-UMSFTDKQSA-N 1 0 621.782 5.506 1 5 KKBFRO C[N+](C)(C)c1ccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 ZINC000027081127 561834936 /nfs/dbraw/zinc/83/49/36/561834936.db2.gz YPYQKDUOOYLDDG-UHFFFAOYSA-N 1 0 527.729 8.005 1 5 KKBFRO CC(C)[C@@H](C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027648879 561876199 /nfs/dbraw/zinc/87/61/99/561876199.db2.gz NYMUCYJDKUTSOQ-JUUFOKNVSA-N 1 0 501.461 8.126 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736888 561882042 /nfs/dbraw/zinc/88/20/42/561882042.db2.gz LJPHTAJZQWQDMB-LOSJGSFVSA-N 1 0 540.041 5.524 1 5 KKBFRO CC(=O)N1c2ccccc2S[C@H]1c1cc([N+](=O)[O-])ccc1OCCCC[NH+]1CCC(C(=O)c2ccccc2)CC1 ZINC000028008377 561895954 /nfs/dbraw/zinc/89/59/54/561895954.db2.gz RAMNKBJYUSSJPV-HKBQPEDESA-N 1 0 559.688 6.506 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCCCCC[N+](CC)(CC)CC)c2)[C@H]1O ZINC000028522709 561929503 /nfs/dbraw/zinc/92/95/03/561929503.db2.gz OBFMDAMWZJSPEY-LQFQNGICSA-N 1 0 629.972 7.825 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O ZINC000028526038 561931817 /nfs/dbraw/zinc/93/18/17/561931817.db2.gz BILRKQSEFOKDMT-VSJLXWSYSA-N 1 0 631.944 6.671 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+](CC)(CC)CC)cc2)[C@H]1O ZINC000028526039 561931838 /nfs/dbraw/zinc/93/18/38/561931838.db2.gz OGQPYSBIKVMGSI-LQFQNGICSA-N 1 0 629.972 7.825 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529615 561934284 /nfs/dbraw/zinc/93/42/84/561934284.db2.gz PFTOPROBKUKIKJ-JQMWFGOGSA-N 1 0 531.696 7.407 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH+]3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563061 561935405 /nfs/dbraw/zinc/93/54/05/561935405.db2.gz RDOHASXHDLRQHK-GUZYMRFCSA-N 1 0 517.669 7.017 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCOCC[N@H+](C)CCOCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637372 561941576 /nfs/dbraw/zinc/94/15/76/561941576.db2.gz YACYGGHYRFUARH-BUHFOSPRSA-N 1 0 631.722 5.397 1 5 KKBFRO C[N+](C)(C)[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1 ZINC000028645058 561944662 /nfs/dbraw/zinc/94/46/62/561944662.db2.gz XOOLSFXEZFXETF-HKBQPEDESA-N 1 0 504.735 7.319 1 5 KKBFRO CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)N1 ZINC000028759180 561957419 /nfs/dbraw/zinc/95/74/19/561957419.db2.gz KWEAVTKRDHFTIH-MCHXEUNLSA-N 1 0 622.766 6.821 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028758157 561957216 /nfs/dbraw/zinc/95/72/16/561957216.db2.gz SZTNZABXFFPBMM-VQPGRYLNSA-N 1 0 622.766 6.821 1 5 KKBFRO CCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CC[N@H+](CC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029208980 562005541 /nfs/dbraw/zinc/00/55/41/562005541.db2.gz YOOVJSDTAJIFOU-UHFFFAOYSA-N 1 0 642.808 5.300 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCNC(=O)OC(C)(C)C)c3sc1cccc(OC)c21 ZINC000029317884 562012582 /nfs/dbraw/zinc/01/25/82/562012582.db2.gz ICGOWBMLYVDCRR-UHFFFAOYSA-N 1 0 511.692 5.691 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029336002 562014284 /nfs/dbraw/zinc/01/42/84/562014284.db2.gz FBUMXJBIMHELFZ-VQRULGBESA-N 1 0 668.751 7.672 1 5 KKBFRO C[NH+](C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000036286856 562054656 /nfs/dbraw/zinc/05/46/56/562054656.db2.gz LCSLDZZBWHBLFA-UHFFFAOYSA-N 1 0 517.520 5.203 1 5 KKBFRO Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000049605221 562665503 /nfs/dbraw/zinc/66/55/03/562665503.db2.gz RFHQOQBFQHJWQF-UHFFFAOYSA-N 1 0 550.059 5.141 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCCc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC ZINC000049722520 562672141 /nfs/dbraw/zinc/67/21/41/562672141.db2.gz SCNACEBAPZFQLY-UHFFFAOYSA-N 1 0 596.749 6.904 1 5 KKBFRO O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000049778171 562681012 /nfs/dbraw/zinc/68/10/12/562681012.db2.gz BDLIUAXYTCOMLC-ABYGYWHVSA-N 1 0 720.069 7.813 1 5 KKBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC ZINC000049784728 562683741 /nfs/dbraw/zinc/68/37/41/562683741.db2.gz WEKPBIWDHVJAHJ-IBGZPJMESA-N 1 0 549.553 5.412 1 5 KKBFRO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000053084467 562696215 /nfs/dbraw/zinc/69/62/15/562696215.db2.gz OFHATWPEJUVRKL-NRFANRHFSA-N 1 0 508.596 5.147 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064548971 562707982 /nfs/dbraw/zinc/70/79/82/562707982.db2.gz DMFIZNNMEBTJAS-UHFFFAOYSA-N 1 0 544.533 5.363 1 5 KKBFRO Cc1c2[nH]c3ccccc3c2c(C)c2c[n+](CCNC(=O)C[C@]3(C)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)ccc12 ZINC000066252720 562714880 /nfs/dbraw/zinc/71/48/80/562714880.db2.gz JEOMUHOVHCBIPW-VVBGHARRSA-O 1 0 600.827 8.153 1 5 KKBFRO Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1 ZINC000071295356 562717188 /nfs/dbraw/zinc/71/71/88/562717188.db2.gz GCRHFBFSDNBRFV-USTVPMLWSA-N 1 0 525.591 6.244 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc(Cl)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071316252 562717860 /nfs/dbraw/zinc/71/78/60/562717860.db2.gz WRVSNTXJIBLXRS-UHFFFAOYSA-N 1 0 598.099 6.214 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc(F)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071319165 562718746 /nfs/dbraw/zinc/71/87/46/562718746.db2.gz CVNMPNOQDWNHFL-UHFFFAOYSA-N 1 0 581.644 5.699 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=[NH+]\C1CCC(OC)CC1 ZINC000072316843 562733142 /nfs/dbraw/zinc/73/31/42/562733142.db2.gz GUSGYHIQYWRCQO-NXEFEZKASA-N 1 0 589.618 7.034 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000073196084 562735039 /nfs/dbraw/zinc/73/50/39/562735039.db2.gz ZHBJNOSRXDDRLF-NNMXADRKSA-N 1 0 526.539 5.545 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)N1CCCCC1 ZINC000073196896 562735254 /nfs/dbraw/zinc/73/52/54/562735254.db2.gz SBXBQRYZOXPPSA-ATAXOEMKSA-N 1 0 501.688 5.210 1 5 KKBFRO C[C@@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc(S(C)(=O)=O)n3C)cc2)c2cc(N)c3ccccc3c21 ZINC000073224674 562736717 /nfs/dbraw/zinc/73/67/17/562736717.db2.gz KIXQZNYPRUSQOS-KJLVKZSNSA-N 1 0 557.740 5.104 1 5 KKBFRO CC(C)C[C@@H]([NH3+])C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000084732173 562751768 /nfs/dbraw/zinc/75/17/68/562751768.db2.gz MOWGMPMHZLYMRM-QBFYWTLPSA-N 1 0 566.614 6.050 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC([N+]3(Cc4ccc(Cl)cc4)CCCC3)CC2)cc1 ZINC000095559782 562762828 /nfs/dbraw/zinc/76/28/28/562762828.db2.gz LFSUTWJOQHTMTB-XIFFEERXSA-O 1 0 648.224 6.145 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1 ZINC000095561967 562763532 /nfs/dbraw/zinc/76/35/32/562763532.db2.gz IRQNZOGGZGSWQD-SMCANUKXSA-O 1 0 622.186 5.611 1 5 KKBFRO COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC ZINC000095564763 562764451 /nfs/dbraw/zinc/76/44/51/562764451.db2.gz DFSNVSYOJKSVDG-UHFFFAOYSA-N 1 0 502.590 7.100 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=[NH+]\C(C)C ZINC000095571666 562769162 /nfs/dbraw/zinc/76/91/62/562769162.db2.gz LXIVZPOCRKSIDH-JJKYIXSRSA-N 1 0 514.427 6.349 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 ZINC000095574051 562769885 /nfs/dbraw/zinc/76/98/85/562769885.db2.gz YLSHZCYYNSMGRL-CDSHQWRTSA-N 1 0 507.613 6.575 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1 ZINC000095575693 562770434 /nfs/dbraw/zinc/77/04/34/562770434.db2.gz ZBXFCYPBJBNOFH-DNGXXSEMSA-N 1 0 588.937 7.543 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5ccnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095584991 562773417 /nfs/dbraw/zinc/77/34/17/562773417.db2.gz DSMFDLUIJPJYMN-PGUFJCEWSA-N 1 0 837.472 8.753 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095588123 562774530 /nfs/dbraw/zinc/77/45/30/562774530.db2.gz SUVANQLPUCYOBU-UHFFFAOYSA-N 1 0 635.812 10.282 1 5 KKBFRO C[N+](C)(C)Cc1nnc(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000095588641 562774715 /nfs/dbraw/zinc/77/47/15/562774715.db2.gz VEICWPOQWHJMLP-UHFFFAOYSA-N 1 0 663.765 6.744 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926841 562802392 /nfs/dbraw/zinc/80/23/92/562802392.db2.gz RYRBBNAIWQPKCX-UHFFFAOYSA-N 1 0 630.628 5.052 1 5 KKBFRO COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OC(=O)c1ccc(C)c([N+](=O)[O-])c1)CC6)OCO5 ZINC000096935109 562804054 /nfs/dbraw/zinc/80/40/54/562804054.db2.gz BEIMPEKSTHCEKA-UHFFFAOYSA-N 1 0 509.494 5.163 1 5 KKBFRO CCN(CC)C(=O)[C@H]1CCC[N@@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216633 562817117 /nfs/dbraw/zinc/81/71/17/562817117.db2.gz NBKQKDZYDCSVIK-HSZRJFAPSA-N 1 0 529.475 5.614 1 5 KKBFRO CCCS(=O)(=O)N(CC)c1cccc2c3nc4ccc(N(CC)CC)cc4sc-3c/c(=[NH+]\CC)c21 ZINC000103257745 562820941 /nfs/dbraw/zinc/82/09/41/562820941.db2.gz IJRDZCHVQJYLFE-XAYXJRQQSA-N 1 0 510.729 5.887 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])c(OC)c1 ZINC000103286206 562823826 /nfs/dbraw/zinc/82/38/26/562823826.db2.gz JZZFZRDYRSUWCU-UUWRZZSWSA-N 1 0 638.765 5.600 1 5 KKBFRO Cn1ncc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 ZINC000150571893 562845130 /nfs/dbraw/zinc/84/51/30/562845130.db2.gz AAECPRMIYCDXKI-PSXMRANNSA-N 1 0 851.499 8.968 1 5 KKBFRO CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=[NH+]C(=Cc4[nH]c(c(C(C)=O)c4C)C=C([NH2+]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)NCCS(=O)(=O)[O-] ZINC000150600353 562847120 /nfs/dbraw/zinc/84/71/20/562847120.db2.gz YHHUDOINZAAXPN-AFLFEJEXSA-N 1 0 717.845 5.556 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000165219939 562849882 /nfs/dbraw/zinc/84/98/82/562849882.db2.gz SLQMAACJVUBOLV-UHFFFAOYSA-N 1 0 849.882 8.962 1 5 KKBFRO C[C@H](c1ccccc1-c1ccc(Cl)cc1)[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NC4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 ZINC000165336953 562850133 /nfs/dbraw/zinc/85/01/33/562850133.db2.gz AYWAJRGONJEFHW-GDLZYMKVSA-N 1 0 843.834 8.869 1 5 KKBFRO C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318985 562856145 /nfs/dbraw/zinc/85/61/45/562856145.db2.gz ACWIDPZYNJHJEK-UHFFFAOYSA-N 1 0 674.130 9.106 1 5 KKBFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339312 562860378 /nfs/dbraw/zinc/86/03/78/562860378.db2.gz WZGLPPJGQFJEHX-SPLOXXLWSA-N 1 0 531.210 7.102 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169337935 562860214 /nfs/dbraw/zinc/86/02/14/562860214.db2.gz PDKPQPWATQUTDC-XMMPIXPASA-N 1 0 575.307 8.472 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2cc(Br)ccc21 ZINC000169338455 562860251 /nfs/dbraw/zinc/86/02/51/562860251.db2.gz KMXKQCVUJUBVOG-XMMPIXPASA-N 1 0 507.310 7.454 1 5 KKBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339310 562860373 /nfs/dbraw/zinc/86/03/73/562860373.db2.gz WZGLPPJGQFJEHX-SZNDQCEHSA-N 1 0 531.210 7.102 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc21 ZINC000169339584 562860406 /nfs/dbraw/zinc/86/04/06/562860406.db2.gz OACRSBATTDHENS-XMMPIXPASA-N 1 0 507.310 7.454 1 5 KKBFRO O=C(CCC[NH+]1CCC(n2c3ccccc3nc2Sc2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000169346470 562861783 /nfs/dbraw/zinc/86/17/83/562861783.db2.gz YWXRIYCAULKEBN-UHFFFAOYSA-N 1 0 518.614 6.535 1 5 KKBFRO Nc1ccc2c3ccc(=[NH2+])cc-3n(CCCCCCc3cnnn3CCNc3c4ccccc4[nH+]c4c3CCCC4)c(-c3ccccc3)c2c1 ZINC000169718208 562871293 /nfs/dbraw/zinc/87/12/93/562871293.db2.gz ISUOMOOYAOQQPZ-UHFFFAOYSA-N 1 0 660.870 8.408 1 5 in-vivo KKBFRO COc1ccc(C[N+]2(C[C@H]3c4ccccc4CCN3C(=O)[C@@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 ZINC000209477731 562876876 /nfs/dbraw/zinc/87/68/76/562876876.db2.gz YHJATQTXAMPPPC-IHLOFXLRSA-N 1 0 530.088 5.955 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(F)cc2)CCCC1 ZINC000209477643 562876887 /nfs/dbraw/zinc/87/68/87/562876887.db2.gz UTNKRMYPLPPSIW-VMPREFPWSA-N 1 0 518.052 6.086 1 5 KKBFRO CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)n(C)c(-c3ncc(Cl)cn3)c4C3CCCC3)CCC2)ccc1/C=C/C(=O)OCC[N+](C)(C)C ZINC000299839270 562888136 /nfs/dbraw/zinc/88/81/36/562888136.db2.gz SBNQKNHKGKPJEV-UHFFFAOYSA-O 1 0 728.314 6.899 1 5 KKBFRO Cn1c2ccccc2c(=Nc2ccc(NS(=O)(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 ZINC000377819864 562896128 /nfs/dbraw/zinc/89/61/28/562896128.db2.gz NCZQCGAFVVSRSG-UHFFFAOYSA-O 1 0 561.691 5.515 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182958 562903513 /nfs/dbraw/zinc/90/35/13/562903513.db2.gz BPIBUZITIQNJJE-ZMXGZRKYSA-O 1 0 520.665 5.117 1 5 KKBFRO C[NH+]1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000653874650 562916581 /nfs/dbraw/zinc/91/65/81/562916581.db2.gz YONQDRYZSFWPNK-UHFFFAOYSA-N 1 0 503.990 5.255 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)([O-])CC3 ZINC000085772801 717137003 /nfs/dbraw/zinc/13/70/03/717137003.db2.gz AJTCZGKUKUDSJU-FYMKWHHZSA-N 1 0 624.734 6.872 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550014 717138663 /nfs/dbraw/zinc/13/86/63/717138663.db2.gz GROQAYALBABNPZ-UHFFFAOYSA-N 1 0 763.809 5.502 1 5 KKBFRO C[N+](C)(C)C[C@H](c1c[nH]c2cc(Br)ccc21)c1c(=O)c(NC(=O)Cc2ccccc2)c2[nH]ccc3[nH]ccc1c32 ZINC000205429700 717159939 /nfs/dbraw/zinc/15/99/39/717159939.db2.gz RCHKBELZOMTAAC-XMMPIXPASA-O 1 0 597.537 6.273 1 5 KKBFRO COc1ccc2c(OC)c1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000238783856 717163757 /nfs/dbraw/zinc/16/37/57/717163757.db2.gz LWPZIQXNFHRCNS-RVKSXVHOSA-N 1 0 668.787 7.184 1 5 KKBFRO C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9ccccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)[N@H+]7C ZINC000255195051 717170944 /nfs/dbraw/zinc/17/09/44/717170944.db2.gz ANAQCJWFHODQAQ-WPFPFEGGSA-N 1 0 676.858 5.558 1 5 KKBFRO C[N@@+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 ZINC000261139894 717179079 /nfs/dbraw/zinc/17/90/79/717179079.db2.gz MWLALRQZBOOMRW-JUPNEIPRSA-O 1 0 635.807 5.307 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000299806555 717180453 /nfs/dbraw/zinc/18/04/53/717180453.db2.gz XRNDYXUMMAKXSQ-BDENIFLBSA-N 1 0 546.857 7.618 1 5 KKBFRO CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C ZINC000003985321 561692755 /nfs/dbraw/zinc/69/27/55/561692755.db2.gz QXQQMHKVTSFINM-LQFQNGICSA-O 1 0 657.986 6.984 1 5 KKBFRO O=C(CCC[NH+]1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1 ZINC000013448536 561713356 /nfs/dbraw/zinc/71/33/56/561713356.db2.gz LUQXMQICZKCESV-UHFFFAOYSA-N 1 0 530.600 5.038 1 5 KKBFRO COc1ccc2c(ccc3c4ccc(OC)cc4c(=O)n(-c4ccc(OCC[NH+]5CCCCC5)cc4)c23)c1 ZINC000013558512 561719299 /nfs/dbraw/zinc/71/92/99/561719299.db2.gz RUZSFBLIXUTCTP-UHFFFAOYSA-N 1 0 508.618 6.179 1 5 KKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 ZINC000013812806 561731793 /nfs/dbraw/zinc/73/17/93/561731793.db2.gz LSYBYGJFFLWZJR-UHFFFAOYSA-N 1 0 516.130 8.188 1 5 KKBFRO O=C(c1c2ccc(O)cc2sc1-c1ccc([N+](=O)[O-])cc1)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000013834318 561734179 /nfs/dbraw/zinc/73/41/79/561734179.db2.gz LEQVXSNTCFPUAU-UHFFFAOYSA-N 1 0 502.592 6.278 1 5 KKBFRO CCCC[C@H](O)C[N@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000014233214 561738091 /nfs/dbraw/zinc/73/80/91/561738091.db2.gz DRCBMJUPXHWGMN-GUNIJJKUSA-N 1 0 566.702 5.618 1 5 KKBFRO COc1ccc(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H]3N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026144771 561767028 /nfs/dbraw/zinc/76/70/28/561767028.db2.gz KQGTYMOGWVSLAQ-DMDYGQEQSA-N 1 0 561.635 5.124 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)[C@@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026270896 561777151 /nfs/dbraw/zinc/77/71/51/561777151.db2.gz MRBDAYJSWXPYIF-YIXXDRMTSA-N 1 0 520.633 5.189 1 5 KKBFRO CCc1cccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6cccc(CC)c6nc54)c3nc21 ZINC000026403371 561789043 /nfs/dbraw/zinc/78/90/43/561789043.db2.gz JSLMDSOCELOFSR-UHFFFAOYSA-N 1 0 611.790 7.086 1 5 KKBFRO CCOC(=O)C1=C(COCC[N@H+](Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000026478935 561791405 /nfs/dbraw/zinc/79/14/05/561791405.db2.gz YLSZATVILXMDME-HKBQPEDESA-N 1 0 669.562 6.979 1 5 KKBFRO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(OC)c2)cc1OC ZINC000026487048 561792524 /nfs/dbraw/zinc/79/25/24/561792524.db2.gz UHHUHTIYOANXHB-UHFFFAOYSA-N 1 0 595.696 6.169 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026642062 561806777 /nfs/dbraw/zinc/80/67/77/561806777.db2.gz YQTAOHSPORUWMC-HDYHEZILSA-N 1 0 594.712 6.041 1 5 KKBFRO CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1 ZINC000026725998 561815898 /nfs/dbraw/zinc/81/58/98/561815898.db2.gz QJNQCJFRBTWUEL-JGCGQSQUSA-N 1 0 705.778 5.852 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760426 561883957 /nfs/dbraw/zinc/88/39/57/561883957.db2.gz PFHXISHALSDKPN-RPBOFIJWSA-N 1 0 574.486 6.177 1 5 KKBFRO O=C1c2cc(Cl)c([N+](=O)[O-])cc2C(=O)N1CCCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028230320 561908965 /nfs/dbraw/zinc/90/89/65/561908965.db2.gz UJSNKMKJFHANQS-UHFFFAOYSA-N 1 0 564.857 5.838 1 5 KKBFRO CCC1=C(C)C2=Cc3[nH]c(c(C)c3[C@@H](C)OCc3cccc(C)c3)C=C3N=C(C4=CC(=O)c5c(C)c([nH]c54)C=C1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000028526172 561931947 /nfs/dbraw/zinc/93/19/47/561931947.db2.gz SHQMVFQAPPQJCL-LBGGBARHSA-N 1 0 670.854 9.246 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH+]3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563057 561935400 /nfs/dbraw/zinc/93/54/00/561935400.db2.gz RDOHASXHDLRQHK-JADSYQMUSA-N 1 0 517.669 7.017 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCCCCC[N@H+](C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639251 561942545 /nfs/dbraw/zinc/94/25/45/561942545.db2.gz YQFGSPPBHBTEIZ-QURGRASLSA-N 1 0 655.832 8.485 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3cccc(Cl)c3nc21)CCCNC(=O)c1cccc2nc3cccc(Cl)c3nc21 ZINC000028766855 561959830 /nfs/dbraw/zinc/95/98/30/561959830.db2.gz WJLRGTGKHCRUNB-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029057612 561995265 /nfs/dbraw/zinc/99/52/65/561995265.db2.gz ZXLCHAUOQGUQPM-BYMFYUDKSA-N 1 0 536.632 5.017 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058995 561995443 /nfs/dbraw/zinc/99/54/43/561995443.db2.gz JTHMJXRZRNOUPF-NDXAJSHMSA-N 1 0 546.668 5.819 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCN1C(=O)c4ccccc4C1=O)c3sc1cc(O)ccc21 ZINC000029323179 562013180 /nfs/dbraw/zinc/01/31/80/562013180.db2.gz DGNOHKOJIXZPLV-UHFFFAOYSA-N 1 0 527.650 5.160 1 5 KKBFRO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OCCC)c(C)c3CC ZINC000029328271 562013615 /nfs/dbraw/zinc/01/36/15/562013615.db2.gz LZOOUQTXCPEDBB-HWUUJZMBSA-N 1 0 721.943 9.101 1 5 KKBFRO C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3OCC2)cc1)C1CCOCC1 ZINC000038154945 562067971 /nfs/dbraw/zinc/06/79/71/562067971.db2.gz JUEYXIWASNAVBU-UHFFFAOYSA-O 1 0 551.629 6.932 1 5 KKBFRO CCc1c2ccc(OC)c(OCc3cccc([N+](=O)[O-])c3C)c2c[n+]2c1-c1cc(OC)c(OC)cc1CC2 ZINC000040901010 562083531 /nfs/dbraw/zinc/08/35/31/562083531.db2.gz LDFKDTKENZTHNH-UHFFFAOYSA-N 1 0 515.586 5.734 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc([O-])c4oc5c(ooc4c31)c(OC)cc1c5[C@H](C2)[N@H+](C)CC1 ZINC000042804349 562088711 /nfs/dbraw/zinc/08/87/11/562088711.db2.gz JDYVOSPQSXHMKP-DQEYMECFSA-N 1 0 594.664 6.926 1 5 KKBFRO C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4 ZINC000044307900 562654145 /nfs/dbraw/zinc/65/41/45/562654145.db2.gz RDKXRJIBKUCXNT-UHFFFAOYSA-N 1 0 544.835 6.627 1 5 KKBFRO Cc1onc(-c2c3ccccc3cc3ccccc32)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC[NH+](C)C)n(C)c2)n(C)c1 ZINC000044359109 562655408 /nfs/dbraw/zinc/65/54/08/562655408.db2.gz PSMDAUPVCIFYIX-UHFFFAOYSA-N 1 0 631.737 5.820 1 5 KKBFRO COc1cc(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000044387296 562656067 /nfs/dbraw/zinc/65/60/67/562656067.db2.gz FQUIJXBGUYGCSK-UHFFFAOYSA-N 1 0 582.661 5.021 1 5 KKBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5cccc(Cl)c5)c4)cc3c2cc1OC ZINC000049089532 562664450 /nfs/dbraw/zinc/66/44/50/562664450.db2.gz YHWXSMVLIYQGKB-IBGZPJMESA-N 1 0 516.001 5.047 1 5 KKBFRO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCC[N@H+]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000049605442 562665937 /nfs/dbraw/zinc/66/59/37/562665937.db2.gz SGYONLPYJYWVDE-WUXMJOGZSA-N 1 0 548.471 5.441 1 5 KKBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H]([NH3+])Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC ZINC000049784862 562683790 /nfs/dbraw/zinc/68/37/90/562683790.db2.gz WEKPBIWDHVJAHJ-LJQANCHMSA-N 1 0 549.553 5.412 1 5 KKBFRO CCCC[NH2+]Cc1ccc(-c2nc(CN(C(=O)Nc3cc([N+](=O)[O-])ccc3F)C3Cc4ccccc4C3)cs2)cc1 ZINC000049917972 562694245 /nfs/dbraw/zinc/69/42/45/562694245.db2.gz UPGAJSVPMHWCOH-UHFFFAOYSA-N 1 0 573.694 6.949 1 5 KKBFRO Clc1nnc(NCCCN2CC[NH+](CCCNc3nnc(Cl)c4cc5ccccc5cc43)CC2)c2cc3ccccc3cc12 ZINC000053246906 562696923 /nfs/dbraw/zinc/69/69/23/562696923.db2.gz XZQAXEPGIRSJPW-UHFFFAOYSA-N 1 0 625.608 7.108 1 5 KKBFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796509 562702358 /nfs/dbraw/zinc/70/23/58/562702358.db2.gz NEKFFTDGRGZXKK-JYFHCDHNSA-N 1 0 592.496 5.554 3 5 aggregator KKBFRO O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064527406 562706910 /nfs/dbraw/zinc/70/69/10/562706910.db2.gz FBGQBMUWNINZPT-UHFFFAOYSA-N 1 0 506.553 5.696 1 5 KKBFRO C[NH+]1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1 ZINC000064548794 562707937 /nfs/dbraw/zinc/70/79/37/562707937.db2.gz MLRYKMPLYNACRR-UHFFFAOYSA-N 1 0 511.629 5.502 1 5 KKBFRO CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCC[NH3+])[C@@H]3C ZINC000066066518 562709408 /nfs/dbraw/zinc/70/94/08/562709408.db2.gz VRSSKHSXNULHCK-CVDCTZTESA-N 1 0 576.745 6.204 1 5 KKBFRO COc1ccc2c(cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc23)c1OC ZINC000068247006 562716184 /nfs/dbraw/zinc/71/61/84/562716184.db2.gz XRSWZGAAAMUJIL-UHFFFAOYSA-N 1 0 502.590 7.100 1 5 KKBFRO O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1 ZINC000071295178 562717139 /nfs/dbraw/zinc/71/71/39/562717139.db2.gz CNWBYOPCIWGBPG-AMSMYJGSSA-N 1 0 529.554 6.074 1 5 KKBFRO O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCC[C@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000072181601 562732743 /nfs/dbraw/zinc/73/27/43/562732743.db2.gz TUCRBZFQQYUTBP-MHZLTWQESA-N 1 0 618.823 7.333 1 5 KKBFRO CCN1CC[NH+](C[C@@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164803 562741236 /nfs/dbraw/zinc/74/12/36/562741236.db2.gz MVSMBONLCYSHQL-AFPLUKJUSA-N 1 0 736.859 5.018 1 5 KKBFRO C[NH+](C)CCCNc1c2ccccc2c(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c2ccccc21 ZINC000095560054 562762938 /nfs/dbraw/zinc/76/29/38/562762938.db2.gz NAWRGGLMWOJJLP-UHFFFAOYSA-N 1 0 521.753 8.298 1 5 KKBFRO CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000095613287 562786201 /nfs/dbraw/zinc/78/62/01/562786201.db2.gz MHXBCXIPENANJY-LJAQVGFWSA-N 1 0 622.788 5.902 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCN(CCn1c(C)ncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926840 562802341 /nfs/dbraw/zinc/80/23/41/562802341.db2.gz UQHSBHUOQPYRGX-UHFFFAOYSA-N 1 0 644.655 5.360 1 5 KKBFRO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)/C=C/C[NH+](C)C ZINC000096928307 562802814 /nfs/dbraw/zinc/80/28/14/562802814.db2.gz KYITYRICHGVEAO-RMKNXTFCSA-N 1 0 571.005 5.674 1 5 KKBFRO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000096928313 562802829 /nfs/dbraw/zinc/80/28/29/562802829.db2.gz LXSXCIYVAJUOHX-UHFFFAOYSA-N 1 0 570.021 5.038 1 5 KKBFRO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216630 562817108 /nfs/dbraw/zinc/81/71/08/562817108.db2.gz NBKQKDZYDCSVIK-QHCPKHFHSA-N 1 0 529.475 5.614 1 5 KKBFRO COC(=O)c1ccc(C[NH+]2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)ccc3[N+](=O)[O-])CC2)cc1 ZINC000103230432 562818196 /nfs/dbraw/zinc/81/81/96/562818196.db2.gz DTBJOKJVACAZND-UHFFFAOYSA-N 1 0 503.599 6.175 1 5 KKBFRO Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](C[NH+]6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000150584676 562845732 /nfs/dbraw/zinc/84/57/32/562845732.db2.gz QAQWJCIKYXYNNX-PZSMLTKBSA-N 1 0 786.875 6.161 1 5 KKBFRO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150588269 562845977 /nfs/dbraw/zinc/84/59/77/562845977.db2.gz VZLURBNPWODETA-DHUJRADRSA-N 1 0 846.998 8.246 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1 ZINC000165246683 562849930 /nfs/dbraw/zinc/84/99/30/562849930.db2.gz BFQFFDMXXDDCOB-UHFFFAOYSA-N 1 0 908.316 8.203 1 5 KKBFRO C[N@@H+]1CC[C@@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000165294580 562850099 /nfs/dbraw/zinc/85/00/99/562850099.db2.gz PJEZHRAQILPAFD-MGBGTMOVSA-N 1 0 847.866 8.715 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000165320854 562850115 /nfs/dbraw/zinc/85/01/15/562850115.db2.gz BOYLYRKJYWJQKB-UHFFFAOYSA-N 1 0 817.796 8.165 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165311487 562850117 /nfs/dbraw/zinc/85/01/17/562850117.db2.gz INGVYUGKKHWQHN-UHFFFAOYSA-N 1 0 863.865 8.093 1 5 KKBFRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337966 562860199 /nfs/dbraw/zinc/86/01/99/562860199.db2.gz QESHJYUBGCHVKY-XMMPIXPASA-N 1 0 514.459 9.034 1 5 KKBFRO C[NH+](C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868120 562895003 /nfs/dbraw/zinc/89/50/03/562895003.db2.gz QXCGEAKTAPVTEY-IMNMKIORSA-N 1 0 576.653 5.310 1 5 KKBFRO COc1ccc2nc3c(c2c1)c(C)c1cn(CC(=O)N(CCCCC[NH3+])CCOc2ccc(/C(=C(/Cl)c4ccccc4)c4ccccc4)cc2)ccc1c3C ZINC000377407361 562895871 /nfs/dbraw/zinc/89/58/71/562895871.db2.gz OTEIUJLHYMHKJE-XVIFHXHVSA-N 1 0 751.371 10.160 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1F)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183268 562903572 /nfs/dbraw/zinc/90/35/72/562903572.db2.gz TTZUHMSWPUSRCD-FPQPTYHCSA-O 1 0 520.665 5.117 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183386 562903646 /nfs/dbraw/zinc/90/36/46/562903646.db2.gz XJMJYCQXHDYCMY-ZMXGZRKYSA-O 1 0 537.120 5.632 1 5 KKBFRO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1 ZINC000653727837 562909244 /nfs/dbraw/zinc/90/92/44/562909244.db2.gz RAYYJFKZTSDKKM-UHFFFAOYSA-N 1 0 660.354 7.081 1 5 KKBFRO CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[N+](CC)(CC)CC)cc3)c3ccccc3c2=O)cc1 ZINC000653850184 562915461 /nfs/dbraw/zinc/91/54/61/562915461.db2.gz QZBUQOCPHGMGQV-UHFFFAOYSA-N 1 0 541.760 6.934 1 5 KKBFRO C[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 ZINC000032011198 717120605 /nfs/dbraw/zinc/12/06/05/717120605.db2.gz AHYGVFSLUXGXSH-UHFFFAOYSA-O 1 0 502.506 6.927 1 5 in-vitro KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000085772792 717137029 /nfs/dbraw/zinc/13/70/29/717137029.db2.gz XOKSQIGOCSEXEF-KRBQTJQLSA-N 1 0 638.761 7.175 1 5 KKBFRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1 ZINC000085935245 717137465 /nfs/dbraw/zinc/13/74/65/717137465.db2.gz GAUIDWVYNGPMGH-HTSRCNBVSA-N 1 0 654.804 7.078 1 5 KKBFRO N[C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000095540625 717138783 /nfs/dbraw/zinc/13/87/83/717138783.db2.gz LGFIAHMCUPANBI-JPHGWDDVSA-O 1 0 766.841 5.841 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714262 717156859 /nfs/dbraw/zinc/15/68/59/717156859.db2.gz AAPCGZPFZUDSDS-XRKRLSELSA-N 1 0 581.740 7.477 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714284 717157226 /nfs/dbraw/zinc/15/72/26/717157226.db2.gz UKISAADYUGUMGQ-VPUSJEBWSA-N 1 0 553.686 6.697 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714260 717157229 /nfs/dbraw/zinc/15/72/29/717157229.db2.gz USXQLGYBNCFVLQ-VTIYRKAUSA-N 1 0 637.848 9.038 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714258 717157232 /nfs/dbraw/zinc/15/72/32/717157232.db2.gz USXQLGYBNCFVLQ-ZQWAWDFXSA-N 1 0 637.848 9.038 1 5 KKBFRO CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C ZINC000255222109 717170996 /nfs/dbraw/zinc/17/09/96/717170996.db2.gz JZEDITNLXJTBBV-DKJZTCPOSA-N 1 0 530.770 5.233 1 5 KKBFRO O=C(CCC[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CN2c1ccccc1)c1ccc(F)cc1 ZINC000013448533 561713379 /nfs/dbraw/zinc/71/33/79/561713379.db2.gz DOYHXPOZCLMQII-UHFFFAOYSA-N 1 0 530.600 5.038 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000013603181 561721652 /nfs/dbraw/zinc/72/16/52/561721652.db2.gz FPMXYOPUARQMFH-UHFFFAOYSA-N 1 0 521.617 6.038 1 5 KKBFRO CCCCNC(=O)Oc1cccc(C[N@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781338 561729430 /nfs/dbraw/zinc/72/94/30/561729430.db2.gz MNPIKQZTVMDUBC-UHFFFAOYSA-N 1 0 516.638 6.516 1 5 KKBFRO CCc1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(CC)ccc5nc43)cc2c1 ZINC000026403775 561789257 /nfs/dbraw/zinc/78/92/57/561789257.db2.gz CARJYXRYWBXHOH-UHFFFAOYSA-N 1 0 611.790 7.086 1 5 KKBFRO Cc1ccc2cc3ccccc3nc2c1C(=O)NCCC[NH+](C)CCCNC(=O)c1c(C)ccc2cc3ccccc3nc21 ZINC000026404088 561789329 /nfs/dbraw/zinc/78/93/29/561789329.db2.gz VEZVKDORRZQQGS-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 ZINC000026470943 561790538 /nfs/dbraw/zinc/79/05/38/561790538.db2.gz RHSABWKNCZHQRT-UMSFTDKQSA-N 1 0 620.706 7.198 1 5 KKBFRO Cc1cccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5c(C)cccc5nc43)cc12 ZINC000026481110 561791782 /nfs/dbraw/zinc/79/17/82/561791782.db2.gz PBXHVUVLLHRDTJ-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 ZINC000026484769 561792254 /nfs/dbraw/zinc/79/22/54/561792254.db2.gz NIHLNHYHDNICJK-DHUJRADRSA-N 1 0 663.775 7.087 1 5 KKBFRO CSC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026493436 561793744 /nfs/dbraw/zinc/79/37/44/561793744.db2.gz ORBDPRSLUJGCIO-UUWRZZSWSA-N 1 0 666.800 7.888 1 5 KKBFRO CSC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026493440 561793935 /nfs/dbraw/zinc/79/39/35/561793935.db2.gz ORBDPRSLUJGCIO-UMSFTDKQSA-N 1 0 666.800 7.888 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026579265 561804354 /nfs/dbraw/zinc/80/43/54/561804354.db2.gz AHCOOGMIZVMEKD-VQPGRYLNSA-N 1 0 622.766 6.774 1 5 KKBFRO COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 ZINC000026998277 561833767 /nfs/dbraw/zinc/83/37/67/561833767.db2.gz FNQLKHWUDGEWLQ-UHFFFAOYSA-N 1 0 557.711 6.550 1 5 KKBFRO C[N@H+](CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027183410 561842092 /nfs/dbraw/zinc/84/20/92/561842092.db2.gz OQYQGAZMILYSTF-UHFFFAOYSA-N 1 0 638.696 6.790 1 5 KKBFRO C[N@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n1c(=O)c(-c1nc(C(C)(C)C)co1)cn2Cc1ccccc1F ZINC000027323896 561853115 /nfs/dbraw/zinc/85/31/15/561853115.db2.gz PUMDQJFTFGAXSD-UHFFFAOYSA-N 1 0 634.712 6.886 1 5 KKBFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027524322 561865664 /nfs/dbraw/zinc/86/56/64/561865664.db2.gz ZSBUPDFCHJYDDP-PMERELPUSA-N 1 0 611.699 5.290 1 5 KKBFRO CC(C)[C@H](C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027648883 561876253 /nfs/dbraw/zinc/87/62/53/561876253.db2.gz NYMUCYJDKUTSOQ-DOCXRBACSA-N 1 0 501.461 8.126 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027737995 561882154 /nfs/dbraw/zinc/88/21/54/561882154.db2.gz KRVHJCNDOOSYMN-FTJBHMTQSA-N 1 0 542.057 5.584 1 5 KKBFRO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028226474 561908179 /nfs/dbraw/zinc/90/81/79/561908179.db2.gz LUGQKWFITSYOTA-UHFFFAOYSA-N 1 0 530.412 5.185 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CC[NH+](Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529287 561933879 /nfs/dbraw/zinc/93/38/79/561933879.db2.gz YAWPPIAPUSJCAG-OFGIETDASA-N 1 0 622.809 7.739 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH2+]C3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529271 561933926 /nfs/dbraw/zinc/93/39/26/561933926.db2.gz FVJRHPMFFOVSGB-SDZGCHGRSA-N 1 0 545.723 7.844 1 5 KKBFRO CN(CCCOC(=O)c1c2ccccc2cc2ccccc21)CC[N@H+](C)CCCOC(=O)c1c2ccccc2cc2ccccc21 ZINC000028638036 561941955 /nfs/dbraw/zinc/94/19/55/561941955.db2.gz JRQDOTIBLCQSDH-UHFFFAOYSA-N 1 0 612.770 7.957 1 5 KKBFRO CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028759331 561957618 /nfs/dbraw/zinc/95/76/18/561957618.db2.gz YMSCVVXGMWMEMM-MGBGTMOVSA-N 1 0 607.755 5.164 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3ccc(Cl)cc3nc21)CCCNC(=O)c1cccc2nc3ccc(Cl)cc3nc21 ZINC000028766113 561959719 /nfs/dbraw/zinc/95/97/19/561959719.db2.gz HRMKUQMCKBKIBX-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO COc1ccc2nc3cc(Cl)ccc3c(NCCCC[NH2+]CCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc43)c2n1 ZINC000029057178 561995269 /nfs/dbraw/zinc/99/52/69/561995269.db2.gz LVEIIOAIBHIDHK-UHFFFAOYSA-N 1 0 630.580 7.487 1 5 KKBFRO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OC)c(C)c3CC ZINC000029328291 562013660 /nfs/dbraw/zinc/01/36/60/562013660.db2.gz PREBQGLCEANOBJ-RWUBSVTLSA-N 1 0 693.889 8.321 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029336008 562014319 /nfs/dbraw/zinc/01/43/19/562014319.db2.gz FBUMXJBIMHELFZ-UGEUFDNPSA-N 1 0 668.751 7.672 1 5 KKBFRO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCC[N+](C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029410723 562021541 /nfs/dbraw/zinc/02/15/41/562021541.db2.gz JPHXUWFHVFJLFL-JSLQOGGJSA-O 1 0 644.877 5.146 1 5 KKBFRO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2Cc3ccccc3C[NH2+]2)c1 ZINC000029478530 562026753 /nfs/dbraw/zinc/02/67/53/562026753.db2.gz YOSJLGPAYYVVRF-OAQYLSRUSA-N 1 0 503.986 5.857 1 5 KKBFRO CCc1c2ccc(OC)c(OCc3cc(C)ccc3[N+](=O)[O-])c2c[n+]2c1-c1cc(OC)c(OC)cc1CC2 ZINC000040918862 562084397 /nfs/dbraw/zinc/08/43/97/562084397.db2.gz IZNGBFSPGKWCST-UHFFFAOYSA-N 1 0 515.586 5.734 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049722730 562672487 /nfs/dbraw/zinc/67/24/87/562672487.db2.gz ZOOIVTIPWBILMX-UHFFFAOYSA-N 1 0 597.737 6.226 1 5 KKBFRO COc1ccc(/C=C/C(=O)OCCC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc1OC ZINC000049793474 562684870 /nfs/dbraw/zinc/68/48/70/562684870.db2.gz VITAXGSQNVNKFH-BMRADRMJSA-N 1 0 541.644 6.136 1 5 KKBFRO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCC[NH2+]CCC/C=C/c1ccccc1 ZINC000049808212 562686571 /nfs/dbraw/zinc/68/65/71/562686571.db2.gz NSZYLHFYWHGHBV-XYOKQWHBSA-N 1 0 500.599 5.623 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C)=N1 ZINC000053122867 562696327 /nfs/dbraw/zinc/69/63/27/562696327.db2.gz DMPUIQVQMKBKRW-PGUFJCEWSA-N 1 0 634.733 7.588 1 5 KKBFRO C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000059717645 562702183 /nfs/dbraw/zinc/70/21/83/562702183.db2.gz FXLAYBKTYWBPIT-UHFFFAOYSA-N 1 0 612.177 7.471 1 5 KKBFRO Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl ZINC000059721351 562702184 /nfs/dbraw/zinc/70/21/84/562702184.db2.gz JTIQWMPARVIIGK-UHFFFAOYSA-N 1 0 522.150 8.829 1 5 KKBFRO Cc1cccc([N+]2(c3ccccc3)CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 ZINC000073163998 562734292 /nfs/dbraw/zinc/73/42/92/562734292.db2.gz JGDQGKGOHPEIQH-JGCGQSQUSA-N 1 0 553.698 6.344 1 5 KKBFRO O=[N+]([O-])c1ncn(CCC[NH+](Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)n1 ZINC000073275558 562737246 /nfs/dbraw/zinc/73/72/46/562737246.db2.gz PEWAKULERJDGAP-UHFFFAOYSA-N 1 0 522.396 5.682 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178487 562741763 /nfs/dbraw/zinc/74/17/63/562741763.db2.gz KYIXWYNCQCUVQU-UHFFFAOYSA-N 1 0 692.730 5.900 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000095558453 562762416 /nfs/dbraw/zinc/76/24/16/562762416.db2.gz AWAIMVZXXQUWMW-UMSFTDKQSA-O 1 0 692.664 6.960 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCCC2)cc1 ZINC000095560251 562762997 /nfs/dbraw/zinc/76/29/97/562762997.db2.gz ZCGQKZSNOODCBF-HKBQPEDESA-O 1 0 622.186 5.661 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C[C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000095561940 562763535 /nfs/dbraw/zinc/76/35/35/562763535.db2.gz QAZOBYCWYDQBSG-GSSDHLSPSA-O 1 0 724.322 7.008 1 5 KKBFRO FC(F)(F)c1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/CCN4CCOCC4)cc2-3)cc1 ZINC000095572339 562769411 /nfs/dbraw/zinc/76/94/11/562769411.db2.gz ZHROQSXMEBUKCX-KVQDIILNSA-N 1 0 544.581 5.521 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=[NH+]\C1CCC(OC)CC1 ZINC000095573258 562769630 /nfs/dbraw/zinc/76/96/30/562769630.db2.gz BWWVYWCSRNMQDB-NXEFEZKASA-N 1 0 573.619 7.155 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 ZINC000095575203 562770237 /nfs/dbraw/zinc/77/02/37/562770237.db2.gz DLYPEANLBWVOTH-CDSHQWRTSA-N 1 0 507.613 6.575 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 ZINC000095575867 562770500 /nfs/dbraw/zinc/77/05/00/562770500.db2.gz OKQMBTISYBTQBK-CDSHQWRTSA-N 1 0 568.519 7.198 1 5 KKBFRO Clc1ccc(-n2c3ccccc3nc3cc(Nc4cncc(Br)c4)/c(=[NH+]/C4CCOCC4)cc2-3)cc1 ZINC000095580302 562771789 /nfs/dbraw/zinc/77/17/89/562771789.db2.gz YRCZTJJFZUPFCM-WGPBWIAQSA-N 1 0 560.883 6.765 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095584634 562773276 /nfs/dbraw/zinc/77/32/76/562773276.db2.gz LSMKKPIZHISRAC-PGUFJCEWSA-N 1 0 837.472 8.753 1 5 KKBFRO O=C1c2cccc3cccc(c32)C(=O)N1CCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095606496 562782131 /nfs/dbraw/zinc/78/21/31/562782131.db2.gz ONZRAJQXKRJQEB-DCZZXQDDSA-N 1 0 780.760 8.539 1 5 KKBFRO C[NH+](C)Cc1ccc(-c2ccc3oc4c(c3c2)n(-c2ccc([N+](=O)[O-])cc2)c(=O)nc4-c2ccccc2)cc1 ZINC000096906330 562798752 /nfs/dbraw/zinc/79/87/52/562798752.db2.gz KXKINYGMUJSNFZ-UHFFFAOYSA-N 1 0 516.557 6.436 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926843 562802401 /nfs/dbraw/zinc/80/24/01/562802401.db2.gz FFLGTMHMLXGHGJ-UHFFFAOYSA-N 1 0 629.093 5.427 1 5 KKBFRO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000096928309 562802824 /nfs/dbraw/zinc/80/28/24/562802824.db2.gz BUCSTRYRMLJUGI-UHFFFAOYSA-N 1 0 676.145 6.617 1 5 KKBFRO CCCC[C@@]1(CCCCCCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101967624 562812405 /nfs/dbraw/zinc/81/24/05/562812405.db2.gz BHVLPEDVVWCIJT-LJAQVGFWSA-N 1 0 562.773 7.865 1 5 KKBFRO COc1cc(OC(=O)[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000102229513 562812977 /nfs/dbraw/zinc/81/29/77/562812977.db2.gz MRXGJIZZXAOMMW-LWZIEXQQSA-N 1 0 625.762 7.579 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922400 562831027 /nfs/dbraw/zinc/83/10/27/562831027.db2.gz AUUYIMAUPAWBSG-PCVOWKENSA-N 1 0 516.831 8.256 1 5 KKBFRO CNC(=O)c1cccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCCC[NH+](C)C)c([N+](=O)[O-])c2)c1 ZINC000165350018 562850137 /nfs/dbraw/zinc/85/01/37/562850137.db2.gz RTKGTVKXZHDBRI-UHFFFAOYSA-N 1 0 840.403 6.872 1 5 KKBFRO C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318982 562856155 /nfs/dbraw/zinc/85/61/55/562856155.db2.gz DOSDTAMNZPDWLW-UHFFFAOYSA-N 1 0 646.076 8.326 1 5 KKBFRO C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318416 562856099 /nfs/dbraw/zinc/85/60/99/562856099.db2.gz YAPOBQOQHCQUAD-UHFFFAOYSA-N 1 0 575.941 6.375 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c2cc(Br)ccc2c2ccc(Br)cc2c1OC ZINC000169337798 562860179 /nfs/dbraw/zinc/86/01/79/562860179.db2.gz NSRXAZJFDWATNC-HSZRJFAPSA-N 1 0 537.336 7.462 1 5 KKBFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc21 ZINC000169337861 562860180 /nfs/dbraw/zinc/86/01/80/562860180.db2.gz CLWVBHOONGBPQC-RNODOKPDSA-N 1 0 510.305 7.903 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(Br)cc(Br)c2c2ccccc21 ZINC000169337993 562860194 /nfs/dbraw/zinc/86/01/94/562860194.db2.gz QGGDCEFESMIKGN-HSZRJFAPSA-N 1 0 507.310 7.454 1 5 KKBFRO COc1ccc(C[N+]2(C[C@@H]3c4ccccc4CCN3C(=O)[C@@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 ZINC000209477700 562876855 /nfs/dbraw/zinc/87/68/55/562876855.db2.gz YHJATQTXAMPPPC-LOYHVIPDSA-N 1 0 530.088 5.955 1 5 KKBFRO COc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CC[NH+](C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000299838381 562887843 /nfs/dbraw/zinc/88/78/43/562887843.db2.gz QHMIXJYKBCEGFW-UHFFFAOYSA-N 1 0 537.616 6.663 1 5 KKBFRO COc1cc2c3cc(NS(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@@H]1CCCC[N@H+]1C3 ZINC000473113870 562898857 /nfs/dbraw/zinc/89/88/57/562898857.db2.gz HRSHFNFGNOBKPJ-FQEVSTJZSA-N 1 0 502.636 5.722 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183017 562903543 /nfs/dbraw/zinc/90/35/43/562903543.db2.gz JYDSUQVEIACYOY-ZMXGZRKYSA-O 1 0 537.120 5.632 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183151 562903560 /nfs/dbraw/zinc/90/35/60/562903560.db2.gz ORDXGIVMEUSTMZ-ZMXGZRKYSA-O 1 0 537.120 5.632 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(O)c4c(c31)Oc1c(OC)cc3c(c1O4)[C@H](C2)[N+](C)([O-])CC3 ZINC000085908104 717137381 /nfs/dbraw/zinc/13/73/81/717137381.db2.gz DJJSAIRLTRARJX-PRJXJSFWSA-N 1 0 594.664 6.627 1 5 KKBFRO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1 ZINC000096142389 717141444 /nfs/dbraw/zinc/14/14/44/717141444.db2.gz CPUKLBDTNMMBMC-UHFFFAOYSA-N 1 0 632.300 6.301 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000153935627 717154641 /nfs/dbraw/zinc/15/46/41/717154641.db2.gz XOKSQIGOCSEXEF-VIUBGJTESA-N 1 0 638.761 7.175 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714285 717157002 /nfs/dbraw/zinc/15/70/02/717157002.db2.gz UKISAADYUGUMGQ-BDYUSTAISA-N 1 0 553.686 6.697 1 5 KKBFRO COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CC[N+]1(C)[O-] ZINC000238742296 717162217 /nfs/dbraw/zinc/16/22/17/717162217.db2.gz KZRLJDKVZIVKLA-HMRFYLJESA-N 1 0 638.761 6.755 1 5 KKBFRO O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253793179 717168753 /nfs/dbraw/zinc/16/87/53/717168753.db2.gz WAQFJNKEGRGXNP-KTDUIXQZSA-N 1 0 501.650 5.475 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000003934454 561688171 /nfs/dbraw/zinc/68/81/71/561688171.db2.gz PFHXISHALSDKPN-LOSJGSFVSA-N 1 0 574.486 6.177 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000003939899 561689171 /nfs/dbraw/zinc/68/91/71/561689171.db2.gz VJWBRTFJRAHSFQ-UHFFFAOYSA-N 1 0 689.824 6.428 1 5 KKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 ZINC000013524889 561717292 /nfs/dbraw/zinc/71/72/92/561717292.db2.gz XBRRCRBXGRSKKD-UHFFFAOYSA-N 1 0 527.729 7.544 1 5 KKBFRO O=C(Nc1ccc(OCCC[N@@H+]2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000013603173 561721618 /nfs/dbraw/zinc/72/16/18/561721618.db2.gz PNEHZKKJLIQPNU-UHFFFAOYSA-N 1 0 503.602 5.761 1 5 KKBFRO O=C(CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820568 561732631 /nfs/dbraw/zinc/73/26/31/561732631.db2.gz CKCBNTPFARQMKX-NDEPHWFRSA-N 1 0 502.640 5.009 1 5 KKBFRO O=C(NC1CC[N+](Cc2ccccc2)(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21 ZINC000013862626 561734832 /nfs/dbraw/zinc/73/48/32/561734832.db2.gz NNLGZGRXOYTAHH-UHFFFAOYSA-O 1 0 523.741 7.580 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)[C@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026270902 561777123 /nfs/dbraw/zinc/77/71/23/561777123.db2.gz MRBDAYJSWXPYIF-KCWPFWIISA-N 1 0 520.633 5.189 1 5 KKBFRO Cc1cccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6cccc(C)c6nc54)c3nc12 ZINC000026403375 561789070 /nfs/dbraw/zinc/78/90/70/561789070.db2.gz KJMJXRBAIXKWQU-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO CN(C)c1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(N(C)C)ccc5nc43)cc2c1 ZINC000026404085 561789354 /nfs/dbraw/zinc/78/93/54/561789354.db2.gz CKEVWRDIIOVUTQ-UHFFFAOYSA-N 1 0 641.820 6.093 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc21)CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc21 ZINC000026404495 561789503 /nfs/dbraw/zinc/78/95/03/561789503.db2.gz AQJHIJOMUCHDIE-UHFFFAOYSA-N 1 0 691.676 7.999 1 5 KKBFRO Cc1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c2ccc(C)c3cc4cccc(C)c4nc23)c2nc3c(C)cccc3cc12 ZINC000026470414 561790454 /nfs/dbraw/zinc/79/04/54/561790454.db2.gz QILJHQDEWQGQAX-UHFFFAOYSA-N 1 0 611.790 7.195 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC ZINC000026491136 561793289 /nfs/dbraw/zinc/79/32/89/561793289.db2.gz BELNZCMURHBJIO-UHFFFAOYSA-N 1 0 549.671 6.242 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC ZINC000026491997 561793535 /nfs/dbraw/zinc/79/35/35/561793535.db2.gz HHGULXZKSLUHLS-UHFFFAOYSA-N 1 0 566.614 5.534 1 5 KKBFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc21 ZINC000026668079 561811633 /nfs/dbraw/zinc/81/16/33/561811633.db2.gz YAINBGJUSQZFPF-HPXOLRGVSA-N 1 0 652.644 7.918 1 5 KKBFRO CC1=NC(=S)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000026971774 561830430 /nfs/dbraw/zinc/83/04/30/561830430.db2.gz IWGHTZDQBSGKMP-NPJIAGGLSA-N 1 0 552.653 5.693 1 5 KKBFRO COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 ZINC000026993088 561832805 /nfs/dbraw/zinc/83/28/05/561832805.db2.gz WDBOGGSGEIIGPH-UHFFFAOYSA-N 1 0 599.792 7.720 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736901 561882028 /nfs/dbraw/zinc/88/20/28/561882028.db2.gz LJPHTAJZQWQDMB-DQEYMECFSA-N 1 0 540.041 5.524 1 5 KKBFRO O=[N+]([O-])c1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(CN(CC[NH2+]CCCO)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027844213 561885452 /nfs/dbraw/zinc/88/54/52/561885452.db2.gz ZHQXOOMTFNHQHE-UHFFFAOYSA-N 1 0 689.701 7.204 1 5 KKBFRO C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H]([NH2+]Cc2ccccc2)[C@@H]1O ZINC000028477474 561928527 /nfs/dbraw/zinc/92/85/27/561928527.db2.gz BESWMZDSFHPGGD-JMIOMAOHSA-N 1 0 558.638 5.482 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH2+]C3CCCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529106 561933726 /nfs/dbraw/zinc/93/37/26/561933726.db2.gz RXDSOYOPVSNCMS-VHRGECNRSA-N 1 0 559.750 8.234 1 5 KKBFRO Cc1c(C[N@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000028897752 561979413 /nfs/dbraw/zinc/97/94/13/561979413.db2.gz XYQPKINWQKRNDB-UHFFFAOYSA-N 1 0 624.088 5.674 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058986 561995433 /nfs/dbraw/zinc/99/54/33/561995433.db2.gz SMSZVCCFMNFKFZ-NDXAJSHMSA-N 1 0 545.684 5.392 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c3sc1cccc(OC)c21 ZINC000029322997 562013182 /nfs/dbraw/zinc/01/31/82/562013182.db2.gz GGEMHOWOXTVPQU-UHFFFAOYSA-N 1 0 525.675 5.218 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCN1C(=O)c4ccccc4C1=O)c3sc1c(OC)cccc21 ZINC000029330920 562013887 /nfs/dbraw/zinc/01/38/87/562013887.db2.gz PTWJYTMMEVYRCR-UHFFFAOYSA-N 1 0 541.677 5.463 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000029243066 562010390 /nfs/dbraw/zinc/01/03/90/562010390.db2.gz UXOKIKTXYVUMOP-WWDIRKOASA-N 1 0 718.716 6.566 1 5 KKBFRO [NH3+][C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000029320336 562012883 /nfs/dbraw/zinc/01/28/83/562012883.db2.gz HRKYQBGXXFFONM-MCIHLOJYSA-N 1 0 668.628 7.265 1 5 KKBFRO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4cc(F)ccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029407377 562020947 /nfs/dbraw/zinc/02/09/47/562020947.db2.gz TTWAXTLMLHUVSU-WOJBJXKFSA-N 1 0 647.663 5.042 1 5 KKBFRO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2[NH2+]CCc3ccccc32)c1 ZINC000029476318 562026464 /nfs/dbraw/zinc/02/64/64/562026464.db2.gz RPIIPTFPWNCXIX-QHCPKHFHSA-N 1 0 503.986 6.029 1 5 KKBFRO COc1cc(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000042806997 562089970 /nfs/dbraw/zinc/08/99/70/562089970.db2.gz SCQWMDUYYSSYEM-UHFFFAOYSA-N 1 0 582.661 5.021 1 5 KKBFRO O=C([C@@H]1CCC[N@H+](CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049032625 562663388 /nfs/dbraw/zinc/66/33/88/562663388.db2.gz RYXVUGJQISKIFI-HSZRJFAPSA-N 1 0 510.638 5.158 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cc(F)ccc5sc34)cc2)cc1OC ZINC000049605453 562665916 /nfs/dbraw/zinc/66/59/16/562665916.db2.gz BKILRVOEOUCOMM-UHFFFAOYSA-N 1 0 598.740 7.321 1 5 KKBFRO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049605715 562666263 /nfs/dbraw/zinc/66/62/63/562666263.db2.gz NNHIWLRLBCXPNZ-VZUCSPMQSA-N 1 0 533.456 5.096 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000049777171 562679753 /nfs/dbraw/zinc/67/97/53/562679753.db2.gz WFGJHCVCXBKDHU-UHFFFAOYSA-N 1 0 544.692 7.294 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2 ZINC000049807655 562686448 /nfs/dbraw/zinc/68/64/48/562686448.db2.gz APBFBLUUWLQIQX-UHFFFAOYSA-N 1 0 515.542 5.234 1 5 in-vivo KKBFRO O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)NC3CCC(C[NH+]4CCC(c5c[nH]c6ccccc65)CC4)CC3)cc2Cl)c(Cl)c1 ZINC000049917670 562693731 /nfs/dbraw/zinc/69/37/31/562693731.db2.gz FLYBLYIWSBUSNM-UHFFFAOYSA-N 1 0 692.065 8.545 1 5 KKBFRO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(C)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)OC)c(C)c3CC ZINC000058482379 562698039 /nfs/dbraw/zinc/69/80/39/562698039.db2.gz SHYXLTMMPSGUKZ-XJABCFGWSA-N 1 0 623.754 6.278 1 5 KKBFRO CCC1=C(C)C2=Cc3[nH]c(c(C)c3[C@H](C)OCc3cccc(C)c3)C=C3N=C(C4=CC(=O)c5c(C)c([nH]c54)C=C1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000058550603 562699224 /nfs/dbraw/zinc/69/92/24/562699224.db2.gz SHQMVFQAPPQJCL-FSEMWLHASA-N 1 0 670.854 9.246 1 5 KKBFRO Cc1ccc(C[N+](C)(C)CCCCCCOc2c(Br)cc(Br)cc2Br)o1 ZINC000059718232 562702159 /nfs/dbraw/zinc/70/21/59/562702159.db2.gz JZEYIDUJYGRHJX-UHFFFAOYSA-N 1 0 553.153 7.091 1 5 KKBFRO C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1 ZINC000059719800 562702178 /nfs/dbraw/zinc/70/21/78/562702178.db2.gz ZJFGWJJYBXVWOW-UHFFFAOYSA-N 1 0 525.099 6.393 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCCO5)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064539482 562707553 /nfs/dbraw/zinc/70/75/53/562707553.db2.gz RHISDUVSTHPIBX-UHFFFAOYSA-N 1 0 558.560 5.406 1 5 KKBFRO Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000067906323 562715615 /nfs/dbraw/zinc/71/56/15/562715615.db2.gz PFKHLXIJSNUZDT-KAYWLYCHSA-N 1 0 698.757 6.870 1 5 in-vitro KKBFRO O=[N+]([O-])c1ccc(NCCOCCOc2cccc3c2CCC[C@@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000072181602 562732767 /nfs/dbraw/zinc/73/27/67/562732767.db2.gz YUTPETHWJDAHPC-RUZDIDTESA-N 1 0 606.768 5.789 1 5 KKBFRO O=[N+]([O-])c1ncn(CCC[NH+](Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)n1 ZINC000073196887 562735212 /nfs/dbraw/zinc/73/52/12/562735212.db2.gz HWHBXLAFHCNPJO-UHFFFAOYSA-N 1 0 611.298 5.900 1 5 KKBFRO CCN1CC[NH+](C[C@@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164794 562741242 /nfs/dbraw/zinc/74/12/42/562741242.db2.gz MVSMBONLCYSHQL-VBTAUBHQSA-N 1 0 736.859 5.018 1 5 KKBFRO Cc1cccc2nc3cccc(C(=O)NCCC[N+](C)(CCCNC(=O)c4cccc5nc6cccc(C)c6nc54)Cc4c([N+](=O)[O-])ncn4C)c3nc12 ZINC000082181688 562741856 /nfs/dbraw/zinc/74/18/56/562741856.db2.gz BNCPKHNGRWSVSY-UHFFFAOYSA-O 1 0 725.834 5.725 1 5 KKBFRO CC[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 ZINC000084462274 562743092 /nfs/dbraw/zinc/74/30/92/562743092.db2.gz QSZSGNOPAHYALR-UHFFFAOYSA-O 1 0 617.446 7.845 1 5 KKBFRO O=C([C@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084758616 562752663 /nfs/dbraw/zinc/75/26/63/562752663.db2.gz KFCVHFVOZOAKEF-SSEXGKCCSA-N 1 0 508.622 5.605 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=[NH+]\C1CCC(OC)CC1 ZINC000095576930 562770804 /nfs/dbraw/zinc/77/08/04/562770804.db2.gz TVDMNAVEYCMHEO-DNGXXSEMSA-N 1 0 584.518 6.898 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=[NH+]\C1CCOCC1 ZINC000095577610 562771029 /nfs/dbraw/zinc/77/10/29/562771029.db2.gz SFLIECHJLLVUSY-KVQDIILNSA-N 1 0 545.565 6.376 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611975 562785228 /nfs/dbraw/zinc/78/52/28/562785228.db2.gz FBMLVNDXALQUNW-YOQFBINUSA-N 1 0 746.770 7.346 1 5 KKBFRO C[C@](O)(CCC[NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096908074 562799284 /nfs/dbraw/zinc/79/92/84/562799284.db2.gz ZGAKTLCUDMGWIV-UWJYMKDWSA-N 1 0 584.842 6.275 1 5 KKBFRO Cc1c2ccc(N)cc2[nH+]c2cc(Nc3nc(/C=C/c4ccccc4)nc4sc5c(c43)CCCC5)ccc12 ZINC000096923824 562802181 /nfs/dbraw/zinc/80/21/81/562802181.db2.gz TUUNEKOPIQPDJN-LFIBNONCSA-N 1 0 513.670 8.076 1 5 KKBFRO COc1ccccc1N1CC[NH+](CCCCn2c(=O)c3c(c2=O)c(-c2ccccc2)c2c(=O)c4ccccc4c2c3-c2ccccc2)CC1 ZINC000096929815 562803182 /nfs/dbraw/zinc/80/31/82/562803182.db2.gz KSWSCNCILCIQDC-UHFFFAOYSA-N 1 0 647.775 6.849 1 5 KKBFRO COc1cc(OC(=O)[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000101673591 562811684 /nfs/dbraw/zinc/81/16/84/562811684.db2.gz MRXGJIZZXAOMMW-UWUCFLGISA-N 1 0 625.762 7.579 1 5 KKBFRO COc1cc2c(Br)c(C[N@@H+]3CCC[C@H]3C(=N)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103170792 562814821 /nfs/dbraw/zinc/81/48/21/562814821.db2.gz MPRMAZZDEJLSNI-NRFANRHFSA-N 1 0 559.501 6.547 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103286217 562823822 /nfs/dbraw/zinc/82/38/22/562823822.db2.gz AYMBGUWKCGBISU-MUUNZHRXSA-N 1 0 567.086 5.042 1 5 KKBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000148642532 562841592 /nfs/dbraw/zinc/84/15/92/562841592.db2.gz XYAAFTSWNNSXMR-QFIPXVFZSA-N 1 0 516.038 5.306 1 5 KKBFRO Cn1cc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1 ZINC000150533841 562843862 /nfs/dbraw/zinc/84/38/62/562843862.db2.gz FFISMHZMMHJWNJ-DIPNUNPCSA-N 1 0 850.511 9.573 1 5 KKBFRO Cn1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CC[NH+](C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1 ZINC000150571890 562845133 /nfs/dbraw/zinc/84/51/33/562845133.db2.gz SNXJTXIPXOLHMW-PSXMRANNSA-N 1 0 851.499 8.968 1 5 KKBFRO Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](C[NH+]6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000150584688 562845725 /nfs/dbraw/zinc/84/57/25/562845725.db2.gz QAQWJCIKYXYNNX-DYKQPOOOSA-N 1 0 786.875 6.161 1 5 KKBFRO C[NH+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000150600028 562847080 /nfs/dbraw/zinc/84/70/80/562847080.db2.gz PCKGGVQYKVHDBA-UHFFFAOYSA-N 1 0 709.760 6.026 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(O)c3)cc2[N+](=O)[O-])CC1 ZINC000165217060 562849891 /nfs/dbraw/zinc/84/98/91/562849891.db2.gz ZGAHLFBYZGUOJA-UHFFFAOYSA-N 1 0 843.447 8.157 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000165271015 562849994 /nfs/dbraw/zinc/84/99/94/562849994.db2.gz PSGKLZAFCNZUHI-UHFFFAOYSA-N 1 0 861.893 9.105 1 5 KKBFRO C[C@@H](c1ccccc1-c1ccc(Cl)cc1)[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NC4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 ZINC000165337091 562850132 /nfs/dbraw/zinc/85/01/32/562850132.db2.gz AYWAJRGONJEFHW-LJAQVGFWSA-N 1 0 843.834 8.869 1 5 KKBFRO CCC[N@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 ZINC000169306344 562853575 /nfs/dbraw/zinc/85/35/75/562853575.db2.gz GWSZOVRIINKFTA-LMSSTIIKSA-N 1 0 546.756 8.178 1 5 KKBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337847 562860181 /nfs/dbraw/zinc/86/01/81/562860181.db2.gz RUQOKFCHDQIVCV-BZNIZROVSA-N 1 0 511.198 8.191 1 5 KKBFRO CC[N+](CC)(CC)CCOCCOCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(CC4=O)CC[C@H]12 ZINC000169325357 562857595 /nfs/dbraw/zinc/85/75/95/562857595.db2.gz GREADQCAPLJXDH-JVYSMVCESA-N 1 0 534.802 5.811 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c3ccccc3c(Cl)cc12 ZINC000169333862 562859404 /nfs/dbraw/zinc/85/94/04/562859404.db2.gz JMHIBAMVTGCMPC-NDEPHWFRSA-N 1 0 551.127 7.670 1 5 KKBFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337846 562860166 /nfs/dbraw/zinc/86/01/66/562860166.db2.gz RUQOKFCHDQIVCV-MEDUHNTESA-N 1 0 511.198 8.191 1 5 KKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337845 562860171 /nfs/dbraw/zinc/86/01/71/562860171.db2.gz RUQOKFCHDQIVCV-ZBEGNZNMSA-N 1 0 511.198 8.191 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338973 562860329 /nfs/dbraw/zinc/86/03/29/562860329.db2.gz SDNWOEXPDRLNKY-DEOSSOPVSA-N 1 0 543.411 7.552 1 5 KKBFRO CCCCC[NH+](CCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169338955 562860347 /nfs/dbraw/zinc/86/03/47/562860347.db2.gz WRMMKCNFFZOEIS-SANMLTNESA-N 1 0 535.364 8.234 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(F)cc2)CCCC1 ZINC000209477576 562876885 /nfs/dbraw/zinc/87/68/85/562876885.db2.gz UTNKRMYPLPPSIW-WDYNHAJCSA-N 1 0 518.052 6.086 1 5 KKBFRO CCCCCC[N+](C)(CCCCCC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000299824955 562883445 /nfs/dbraw/zinc/88/34/45/562883445.db2.gz JFSVLVKMRLTVDR-ZOHVZMGWSA-O 1 0 512.843 8.367 1 5 KKBFRO COc1cc2c(cc1OCCC[NH+]1CCC(C)CC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299839047 562888061 /nfs/dbraw/zinc/88/80/61/562888061.db2.gz PNPFOGOFLFVHAS-UHFFFAOYSA-N 1 0 732.769 7.535 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182898 562903548 /nfs/dbraw/zinc/90/35/48/562903548.db2.gz AKPVGOXFKIVLEA-QZBYQGTQSA-O 1 0 516.702 5.287 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183120 562903581 /nfs/dbraw/zinc/90/35/81/562903581.db2.gz MRDMZRJKFOWUTI-UQTALBOSSA-O 1 0 508.704 5.040 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(Cl)cc2)CCCC1 ZINC000653816967 562913971 /nfs/dbraw/zinc/91/39/71/562913971.db2.gz HVTTYAQNBGUASI-URLMMPGGSA-N 1 0 534.507 6.600 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(Cl)cc2Cl)CCCC1 ZINC000653817020 562914017 /nfs/dbraw/zinc/91/40/17/562914017.db2.gz VMGAWAGBUUDCJA-LMSSTIIKSA-N 1 0 568.952 7.254 1 5 KKBFRO N[C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000095612988 717139211 /nfs/dbraw/zinc/13/92/11/717139211.db2.gz LGFIAHMCUPANBI-HQHQCRSWSA-O 1 0 766.841 5.841 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714254 717157050 /nfs/dbraw/zinc/15/70/50/717157050.db2.gz YSIRHAOVEBLRHG-ILBGXUMGSA-N 1 0 525.632 5.917 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714256 717157086 /nfs/dbraw/zinc/15/70/86/717157086.db2.gz YSIRHAOVEBLRHG-NOZRDPDXSA-N 1 0 525.632 5.917 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714263 717157141 /nfs/dbraw/zinc/15/71/41/717157141.db2.gz AAPCGZPFZUDSDS-LMSSTIIKSA-N 1 0 581.740 7.477 1 5 KKBFRO COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1OC ZINC000238774847 717163022 /nfs/dbraw/zinc/16/30/22/717163022.db2.gz BRCQNRAXBMHETK-VZSGHYPVSA-N 1 0 712.840 7.076 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253896521 717169013 /nfs/dbraw/zinc/16/90/13/717169013.db2.gz NMLLDSGALUOMAS-DLOAKVHDSA-O 1 0 642.560 5.167 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253868589 717169143 /nfs/dbraw/zinc/16/91/43/717169143.db2.gz CNXWAYYAICBSCA-JWFSVPAMSA-O 1 0 677.778 5.091 1 5 KKBFRO N[C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000261131648 717179086 /nfs/dbraw/zinc/17/90/86/717179086.db2.gz LGFIAHMCUPANBI-NRDDXZEPSA-O 1 0 766.841 5.841 1 5 KKBFRO CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000299885641 717181880 /nfs/dbraw/zinc/18/18/80/717181880.db2.gz VUDRZCHAIYUHDN-QEFZONJVSA-N 1 0 553.896 7.212 1 5 KKBFRO CCCC[C@@H](O)C[N@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000003924533 561686268 /nfs/dbraw/zinc/68/62/68/561686268.db2.gz DRCBMJUPXHWGMN-FGUHCBOFSA-N 1 0 566.702 5.618 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cccc(Br)c3nc21)CCCNC(=O)c1cccc2cc3cccc(Br)c3nc21 ZINC000004392505 561694755 /nfs/dbraw/zinc/69/47/55/561694755.db2.gz NAZFFXYAORAGKE-UHFFFAOYSA-N 1 0 713.474 7.486 1 5 KKBFRO CSc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603176 561721636 /nfs/dbraw/zinc/72/16/36/561721636.db2.gz LIHUGDILVPBPNK-UHFFFAOYSA-N 1 0 523.658 6.579 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(C[N+](C)(C)C)c2)[C@H]1O ZINC000013673046 561723735 /nfs/dbraw/zinc/72/37/35/561723735.db2.gz RSJVSTOAHIAVMH-FQLXRVMXSA-N 1 0 515.784 5.606 1 5 KKBFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864707 561735241 /nfs/dbraw/zinc/73/52/41/561735241.db2.gz SUHPILVZBHLWBS-UHFFFAOYSA-N 1 0 516.638 6.516 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)OCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026276725 561778313 /nfs/dbraw/zinc/77/83/13/561778313.db2.gz JAONFTPMMLCXAF-UHFFFAOYSA-N 1 0 596.684 5.519 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)ccc1n2C ZINC000026282825 561779218 /nfs/dbraw/zinc/77/92/18/561779218.db2.gz XZDOWMANWOXODG-HKBQPEDESA-N 1 0 695.817 5.802 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cc(Br)ccc3nc21)CCCNC(=O)c1cccc2cc3cc(Br)ccc3nc21 ZINC000026402023 561788656 /nfs/dbraw/zinc/78/86/56/561788656.db2.gz YHUVHHJHBRSIRF-UHFFFAOYSA-N 1 0 713.474 7.486 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cccc(F)c3nc21)CCCNC(=O)c1cccc2cc3cccc(F)c3nc21 ZINC000026467313 561790042 /nfs/dbraw/zinc/79/00/42/561790042.db2.gz FVEHXLZVGOLWEI-UHFFFAOYSA-N 1 0 591.662 6.239 1 5 KKBFRO Cc1ccc(C)c2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5c(C)ccc(C)c5nc43)cc12 ZINC000026481070 561791763 /nfs/dbraw/zinc/79/17/63/561791763.db2.gz IXEFHGDOTWLAQQ-UHFFFAOYSA-N 1 0 611.790 7.195 1 5 KKBFRO CCC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026483820 561792125 /nfs/dbraw/zinc/79/21/25/561792125.db2.gz DXNZWTKABFCNFQ-BHVANESWSA-N 1 0 648.760 7.978 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487546 561792630 /nfs/dbraw/zinc/79/26/30/561792630.db2.gz NSRRLYRYZDGRGY-YTTGMZPUSA-N 1 0 598.700 6.477 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026489211 561792991 /nfs/dbraw/zinc/79/29/91/561792991.db2.gz SVIYPTJHZNDZSV-UHFFFAOYSA-N 1 0 549.671 6.406 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC ZINC000026493343 561793753 /nfs/dbraw/zinc/79/37/53/561793753.db2.gz WZIBESPOAKAGFO-UHFFFAOYSA-N 1 0 553.634 6.073 1 5 KKBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](C/C=C/c1ccccc1)Cc1ccccc1 ZINC000026493802 561793999 /nfs/dbraw/zinc/79/39/99/561793999.db2.gz TXOBQFUALPVSAI-BDRQXKFKSA-N 1 0 622.722 6.949 1 5 KKBFRO CC(C)C1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1 ZINC000026638581 561806202 /nfs/dbraw/zinc/80/62/02/561806202.db2.gz OXDMFICMRHFYME-YTTGMZPUSA-N 1 0 649.836 6.176 1 5 KKBFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc21 ZINC000026668075 561811653 /nfs/dbraw/zinc/81/16/53/561811653.db2.gz YAINBGJUSQZFPF-RQWLYIOSSA-N 1 0 652.644 7.918 1 5 KKBFRO Cc1cc(C)cc(C(=O)N2CC[C@H]([NH2+]Cc3ccnc4ccccc34)C[C@H]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000026818876 561820739 /nfs/dbraw/zinc/82/07/39/561820739.db2.gz LOVQLZWXVWBLPD-XTEPFMGCSA-N 1 0 508.622 5.766 1 5 KKBFRO CCCCCCOCc1c(C)c2[nH]c1C=C1[NH2+]C(=Cc3[nH]c4c(c3C)C(=O)C=C4C3=NC(=C2)[C@@H](C)[C@@H]3CCC(=O)OC)C(CC)=C1C ZINC000027550799 561867918 /nfs/dbraw/zinc/86/79/18/561867918.db2.gz YXPWIJKPRGFXQJ-NVQXNPDNSA-N 1 0 636.837 8.756 1 5 KKBFRO O=C1CCCN1CC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639919 561875195 /nfs/dbraw/zinc/87/51/95/561875195.db2.gz PAWVANZCGXQVJZ-INKHBPHZSA-N 1 0 542.470 6.704 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739317 561882327 /nfs/dbraw/zinc/88/23/27/561882327.db2.gz UWLSILDTXDORJS-LOSJGSFVSA-N 1 0 556.040 5.224 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742596 561882594 /nfs/dbraw/zinc/88/25/94/561882594.db2.gz SBFZQSOXHKJLJS-JWQCQUIFSA-N 1 0 574.486 6.177 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000027873404 561888363 /nfs/dbraw/zinc/88/83/63/561888363.db2.gz AUUYIMAUPAWBSG-YZAUKZACSA-N 1 0 516.831 8.256 1 5 KKBFRO COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc(N)cc4oc4cc(=[NH2+])ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028243251 561910599 /nfs/dbraw/zinc/91/05/99/561910599.db2.gz LVZOXUCPVVPLIK-UHFFFAOYSA-N 1 0 726.878 7.297 1 5 KKBFRO CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCC[NH+](C)C)c21 ZINC000028525159 561931087 /nfs/dbraw/zinc/93/10/87/561931087.db2.gz OLMCJWBFLCJOBT-UHFFFAOYSA-N 1 0 599.758 5.257 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH2+]C3CCCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529109 561933687 /nfs/dbraw/zinc/93/36/87/561933687.db2.gz RXDSOYOPVSNCMS-YSJGZBICSA-N 1 0 559.750 8.234 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH2+]C3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529275 561933856 /nfs/dbraw/zinc/93/38/56/561933856.db2.gz FVJRHPMFFOVSGB-RZFQCGOMSA-N 1 0 545.723 7.844 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH2+]C3CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529430 561934185 /nfs/dbraw/zinc/93/41/85/561934185.db2.gz SUQABIZZBICTRV-FOPBOCKXSA-N 1 0 503.642 6.674 1 5 KKBFRO COc1cc(/C=C/C(=O)OCC[N@H+](C)CCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637726 561941822 /nfs/dbraw/zinc/94/18/22/561941822.db2.gz URJHANPMNWILAN-BUHFOSPRSA-N 1 0 543.616 5.364 1 5 KKBFRO O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](C3CCCCC3)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638597 561942345 /nfs/dbraw/zinc/94/23/45/561942345.db2.gz OMCKAIMGTICWQC-ACZFNNMPSA-N 1 0 737.857 8.368 1 5 KKBFRO Cc1ccc2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6ccc(C)cc6nc54)c3nc2c1 ZINC000028766115 561959691 /nfs/dbraw/zinc/95/96/91/561959691.db2.gz XWZRUIXEKCBDAW-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO Cc1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4nc5cc(C)ccc5nc43)nc2c1 ZINC000028766029 561959713 /nfs/dbraw/zinc/95/97/13/561959713.db2.gz XOHRZRLQSRAFIK-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO Cc1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c2ccc(C)c3nc4ccccc4nc23)c2nc3ccccc3nc12 ZINC000028766647 561959829 /nfs/dbraw/zinc/95/98/29/561959829.db2.gz NDSLIBJBFSJAPI-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)c4ccccc4c3nc-2cc1C ZINC000029057617 561995272 /nfs/dbraw/zinc/99/52/72/561995272.db2.gz ZXLCHAUOQGUQPM-UZQXBWCUSA-N 1 0 536.632 5.017 1 5 KKBFRO C[C@@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000029132374 562003414 /nfs/dbraw/zinc/00/34/14/562003414.db2.gz YMNCSLVJXVUHMP-VIZCGCQYSA-O 1 0 512.715 6.582 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1ccc(-c2ccccc2)c(Cl)c1 ZINC000029417354 562023126 /nfs/dbraw/zinc/02/31/26/562023126.db2.gz VDQDGNRGFYPXKV-LJQANCHMSA-N 1 0 538.431 7.400 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](CC)(CC)CC)cc2)[C@H]1O ZINC000036351472 562058366 /nfs/dbraw/zinc/05/83/66/562058366.db2.gz SJAPPYSEJNILHM-ROJLCIKYSA-N 1 0 557.865 6.776 1 5 KKBFRO O=C(CC[N@H+](CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000040892304 562082720 /nfs/dbraw/zinc/08/27/20/562082720.db2.gz NLLHBKLUNJNCJV-UHFFFAOYSA-N 1 0 524.665 5.548 1 5 KKBFRO O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CC[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045302291 562660564 /nfs/dbraw/zinc/66/05/64/562660564.db2.gz YEFRBCLXVDSTQP-VMPITWQZSA-N 1 0 521.061 6.251 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049605047 562665284 /nfs/dbraw/zinc/66/52/84/562665284.db2.gz NKJPYEBOWUGJAS-UHFFFAOYSA-N 1 0 596.640 5.412 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCC[NH2+]CCCOC(=O)/C=C/c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000049780346 562681608 /nfs/dbraw/zinc/68/16/08/562681608.db2.gz RFNOAJUOAGGAAQ-YXLFCKQPSA-N 1 0 583.681 6.202 1 5 KKBFRO O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCC(C[NH+]4CCC(c5c[nH]c6ccccc65)CC4)CC3)cc2Cl)c(Cl)c1 ZINC000049917790 562693918 /nfs/dbraw/zinc/69/39/18/562693918.db2.gz CIVZONKRCYJTNQ-UHFFFAOYSA-N 1 0 678.038 8.109 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918256 562694650 /nfs/dbraw/zinc/69/46/50/562694650.db2.gz BQFPVRVACLJEQT-UHFFFAOYSA-N 1 0 695.787 6.178 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049942528 562695560 /nfs/dbraw/zinc/69/55/60/562695560.db2.gz IXBJGIDDOVBBHA-UHFFFAOYSA-N 1 0 747.810 6.266 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000058534684 562698711 /nfs/dbraw/zinc/69/87/11/562698711.db2.gz XRNDYXUMMAKXSQ-RCINRJFWSA-N 1 0 546.857 7.618 1 5 KKBFRO O=C(CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059125764 562701742 /nfs/dbraw/zinc/70/17/42/562701742.db2.gz UTEWLKNOTSCUIW-MUUNZHRXSA-N 1 0 507.034 5.052 1 5 KKBFRO C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000059718054 562702166 /nfs/dbraw/zinc/70/21/66/562702166.db2.gz LKQJCXDBXUUBGF-UHFFFAOYSA-N 1 0 598.150 7.081 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4csc5ccccc54)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064539003 562707465 /nfs/dbraw/zinc/70/74/65/562707465.db2.gz MGJVZCAYWBYBPF-UHFFFAOYSA-N 1 0 556.613 6.849 1 5 KKBFRO O=c1c2ccc(OCCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)cc2oc2ncccc12 ZINC000072113797 562722484 /nfs/dbraw/zinc/72/24/84/562722484.db2.gz BFOOQYHXKGWIBI-UHFFFAOYSA-N 1 0 507.634 7.210 1 5 KKBFRO COc1ccc(C[NH2+]CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000080490975 562738825 /nfs/dbraw/zinc/73/88/25/562738825.db2.gz QSITWGOZFMMEGH-UHFFFAOYSA-N 1 0 537.616 5.510 1 5 KKBFRO CSCC[C@@H]([NH3+])C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000084732711 562751851 /nfs/dbraw/zinc/75/18/51/562751851.db2.gz SNWZKDXHMGQTCJ-CPAAIMDTSA-N 1 0 584.654 5.757 1 5 KKBFRO Cc1onc(-c2c3ccccc3c(Cl)c3ccccc32)c1C(=O)NCCC[NH+](C)CCCNC(=O)c1c(C)onc1-c1c2ccccc2c(Cl)c2ccccc21 ZINC000095549178 562759780 /nfs/dbraw/zinc/75/97/80/562759780.db2.gz MYKBHKVWNMGUPO-UHFFFAOYSA-N 1 0 784.744 10.405 1 5 KKBFRO CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c2cc2c4c3CCCN4CCC2)s1 ZINC000095561832 562763510 /nfs/dbraw/zinc/76/35/10/562763510.db2.gz CCIQKCHEADXGIU-UHFFFAOYSA-N 1 0 516.756 5.947 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=[NH+]\C(C)C ZINC000095571581 562769159 /nfs/dbraw/zinc/76/91/59/562769159.db2.gz RZBHCWGNBFYSLW-GZZLJNBRSA-N 1 0 519.527 6.485 1 5 KKBFRO C[NH+](C)CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1 ZINC000095573778 562769743 /nfs/dbraw/zinc/76/97/43/562769743.db2.gz WBLPASJLOLFBCB-UHFFFAOYSA-N 1 0 527.455 6.092 1 5 KKBFRO Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)cc1Cl ZINC000095584159 562773159 /nfs/dbraw/zinc/77/31/59/562773159.db2.gz MTSCMBHUKFZIDO-UHFFFAOYSA-N 1 0 508.003 5.495 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095587847 562774465 /nfs/dbraw/zinc/77/44/65/562774465.db2.gz LPNIWAZQMCVPCX-UHFFFAOYSA-N 1 0 649.839 10.672 1 5 KKBFRO CC[NH+](CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000095590826 562775396 /nfs/dbraw/zinc/77/53/96/562775396.db2.gz SDBGVFROMBREDG-UHFFFAOYSA-N 1 0 636.874 7.899 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3cccc(Oc4ccccc4)c3nc21)CCCNC(=O)c1cccc2nc3cccc(Oc4ccccc4)c3nc21 ZINC000095608770 562783682 /nfs/dbraw/zinc/78/36/82/562783682.db2.gz ZHBVSFZXUJKFLC-UHFFFAOYSA-N 1 0 741.852 8.336 1 5 KKBFRO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1 ZINC000096142390 562790440 /nfs/dbraw/zinc/79/04/40/562790440.db2.gz SOFIRHJYYHVQEA-UHFFFAOYSA-N 1 0 646.327 6.691 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926848 562802378 /nfs/dbraw/zinc/80/23/78/562802378.db2.gz OJUBYSMIPXEBPY-UHFFFAOYSA-N 1 0 629.093 5.427 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(CCc4ccccc4C(F)(F)F)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929810 562803153 /nfs/dbraw/zinc/80/31/53/562803153.db2.gz JZFZKVURTUGTJD-UHFFFAOYSA-N 1 0 713.800 7.897 1 5 KKBFRO COc1cc(OC(=O)[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000101546779 562811288 /nfs/dbraw/zinc/81/12/88/562811288.db2.gz MRXGJIZZXAOMMW-RUFKPWKPSA-N 1 0 625.762 7.579 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2 ZINC000102331983 562813188 /nfs/dbraw/zinc/81/31/88/562813188.db2.gz ZOTIYZJFSIBQJB-UHFFFAOYSA-N 1 0 563.654 5.778 1 5 KKBFRO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103174195 562814986 /nfs/dbraw/zinc/81/49/86/562814986.db2.gz RNNBDAKCKQWNEE-QHCPKHFHSA-N 1 0 529.475 5.614 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103281982 562823631 /nfs/dbraw/zinc/82/36/31/562823631.db2.gz QLEBWGUVVZDUGF-UUWRZZSWSA-N 1 0 622.766 5.981 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])c(OC)c1 ZINC000103286204 562823812 /nfs/dbraw/zinc/82/38/12/562823812.db2.gz JZZFZRDYRSUWCU-UMSFTDKQSA-N 1 0 638.765 5.600 1 5 KKBFRO C[N@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000137238380 562831397 /nfs/dbraw/zinc/83/13/97/562831397.db2.gz KONZDKATYIKJPD-UHFFFAOYSA-N 1 0 545.561 6.463 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165164942 562849851 /nfs/dbraw/zinc/84/98/51/562849851.db2.gz SSVWKBPOQJTKBD-UHFFFAOYSA-N 1 0 847.866 8.859 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3F)cc2[N+](=O)[O-])CC1 ZINC000165224673 562849866 /nfs/dbraw/zinc/84/98/66/562849866.db2.gz PDRCAMAVQKGGRS-UHFFFAOYSA-N 1 0 845.438 8.590 1 5 KKBFRO C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318990 562856141 /nfs/dbraw/zinc/85/61/41/562856141.db2.gz PNDFWRLYBNJZKW-UHFFFAOYSA-N 1 0 702.184 9.886 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c3ccccc3c(Cl)cc12 ZINC000169333860 562859418 /nfs/dbraw/zinc/85/94/18/562859418.db2.gz JMHIBAMVTGCMPC-MUUNZHRXSA-N 1 0 551.127 7.670 1 5 KKBFRO O=[N+]([O-])c1ccc(NCCCCCCCCCCOc2cccc3c2CCC[C@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000169336995 562859896 /nfs/dbraw/zinc/85/98/96/562859896.db2.gz QDYKZGMVHOKXKD-HKBQPEDESA-N 1 0 674.931 8.893 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2c(Br)cc(Br)cc2c2cc(Br)ccc21 ZINC000169338421 562860273 /nfs/dbraw/zinc/86/02/73/562860273.db2.gz BKKHCLFZERZVHB-XMMPIXPASA-N 1 0 586.206 8.216 1 5 KKBFRO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299838491 562887850 /nfs/dbraw/zinc/88/78/50/562887850.db2.gz MUBFDABFGFIZBC-UHFFFAOYSA-N 1 0 733.757 6.051 1 5 KKBFRO Clc1ccc2c(c1)c1nc3cc(Cl)cc(NCCCN4CCOCC4)c3cc1n2CC[NH+]1CCCC1 ZINC000299866434 562894668 /nfs/dbraw/zinc/89/46/68/562894668.db2.gz OZLNCKZNYFARHF-UHFFFAOYSA-N 1 0 526.512 5.880 1 5 KKBFRO CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)cc2Cl)cc1 ZINC000473151217 562901612 /nfs/dbraw/zinc/90/16/12/562901612.db2.gz OFSGEZWLLLZXBV-UHFFFAOYSA-N 1 0 503.513 8.252 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182987 562903527 /nfs/dbraw/zinc/90/35/27/562903527.db2.gz FSWJTBGGRGOWRE-DEWYNYOTSA-O 1 0 558.764 6.193 1 5 KKBFRO C[NH+]1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3c(Cl)cccc3Cl)cc2)CC1 ZINC000653874624 562916584 /nfs/dbraw/zinc/91/65/84/562916584.db2.gz QWQBYWTZELGODP-UHFFFAOYSA-N 1 0 538.435 5.909 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000207689702 717160647 /nfs/dbraw/zinc/16/06/47/717160647.db2.gz PHAUFFBQHZENJE-VSJLXWSYSA-N 1 0 643.911 5.656 1 5 in-vitro KKBFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933870 717150003 /nfs/dbraw/zinc/15/00/03/717150003.db2.gz XRNDYXUMMAKXSQ-DYQRUOQXSA-N 1 0 546.857 7.618 1 5 KKBFRO CC(C)CC(=O)Nc1c(=O)c([C@H](C[N+](C)(C)C)c2c[nH]c3cc(Br)ccc32)c2cc[nH]c3cc[nH]c1c32 ZINC000205429045 717159824 /nfs/dbraw/zinc/15/98/24/717159824.db2.gz GHEDHSSHHYTUKL-OAQYLSRUSA-O 1 0 563.520 6.076 1 5 KKBFRO COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N+]1(C)[O-])Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 ZINC000238751532 717162645 /nfs/dbraw/zinc/16/26/45/717162645.db2.gz PLZRAHUTCAHJKH-FMNPBKIESA-N 1 0 592.692 6.844 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000255281221 717171580 /nfs/dbraw/zinc/17/15/80/717171580.db2.gz XOKSQIGOCSEXEF-QXPOBEJSSA-N 1 0 638.761 7.175 1 5 KKBFRO C/C=C1/C[N@@H+]2CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@H]1C[C@H]24)c1ccccc1[C@@]71CC[N@@+]2([O-])C/C(=C/C)[C@@H]6C[C@@H]12 ZINC000255262403 717171740 /nfs/dbraw/zinc/17/17/40/717171740.db2.gz RICXRSDOHGUSIC-XESAXNJXSA-N 1 0 568.765 6.142 1 5 KKBFRO Cc1ccc(C[N+](C)(C)CCCCCOc2c(Br)cc(Br)cc2Br)o1 ZINC000001566124 561677697 /nfs/dbraw/zinc/67/76/97/561677697.db2.gz IEECLWQLVHMLPH-UHFFFAOYSA-N 1 0 539.126 6.701 1 5 KKBFRO C[NH+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000003939079 561689019 /nfs/dbraw/zinc/68/90/19/561689019.db2.gz WAZBTRIRFDKNMU-UHFFFAOYSA-N 1 0 581.680 5.427 1 5 KKBFRO C[N@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2ncn3c2c1c(=O)c1cc(C(C)(C)C)ccc13 ZINC000003939086 561689033 /nfs/dbraw/zinc/68/90/33/561689033.db2.gz NJFUOLPZUTWQFL-UHFFFAOYSA-N 1 0 637.788 6.724 1 5 KKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 ZINC000013524885 561717299 /nfs/dbraw/zinc/71/72/99/561717299.db2.gz SBYVAVRWIPKIKQ-UHFFFAOYSA-N 1 0 513.702 7.153 1 5 KKBFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013646412 561722576 /nfs/dbraw/zinc/72/25/76/561722576.db2.gz QKVHGMOFMMASRA-UHFFFAOYSA-N 1 0 502.611 6.126 1 5 KKBFRO CCCCNC(=O)Oc1cccc(C[N@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781336 561729427 /nfs/dbraw/zinc/72/94/27/561729427.db2.gz HHXUHEFFENDWNS-UHFFFAOYSA-N 1 0 502.611 6.126 1 5 KKBFRO Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCC(=O)CC4)cc2)CCO3)cc1 ZINC000013808554 561731587 /nfs/dbraw/zinc/73/15/87/561731587.db2.gz FPEQNXXZVCEUFJ-UHFFFAOYSA-O 1 0 509.670 6.555 1 5 KKBFRO C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc([N+](=O)[O-])c4)c3C2=O)cc1 ZINC000014950573 561745647 /nfs/dbraw/zinc/74/56/47/561745647.db2.gz OMIOARBFYCUIPP-UHFFFAOYSA-N 1 0 535.526 5.731 1 5 KKBFRO C[N+](C)(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000014951221 561745997 /nfs/dbraw/zinc/74/59/97/561745997.db2.gz DJBYALCJSXJBHB-UHFFFAOYSA-O 1 0 553.540 5.879 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)NCCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026279717 561778826 /nfs/dbraw/zinc/77/88/26/561778826.db2.gz VEJAUMJFXDPWFN-UHFFFAOYSA-N 1 0 595.700 5.092 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026498008 561794703 /nfs/dbraw/zinc/79/47/03/561794703.db2.gz OBCREAQUUKLQDV-UHFFFAOYSA-N 1 0 551.643 5.852 1 5 KKBFRO C[NH+](CCCNC(=O)c1cc(Cl)cc2cc3ccccc3nc21)CCCNC(=O)c1cc(Cl)cc2cc3ccccc3nc21 ZINC000026400304 561788072 /nfs/dbraw/zinc/78/80/72/561788072.db2.gz ZGVHRUSZUUYPKK-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO Cc1cccc2cc3c(Cl)ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4ccc(Cl)c5cc6cccc(C)c6nc45)c3nc12 ZINC000026402398 561788717 /nfs/dbraw/zinc/78/87/17/561788717.db2.gz WCZUOJVHIDLUIX-UHFFFAOYSA-N 1 0 652.626 7.885 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 ZINC000026470958 561790544 /nfs/dbraw/zinc/79/05/44/561790544.db2.gz YHXKSWSHBCAQFR-BHVANESWSA-N 1 0 662.787 8.224 1 5 KKBFRO COc1ccc(C[N@@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(OC)c2)cc1OC ZINC000026491141 561793307 /nfs/dbraw/zinc/79/33/07/561793307.db2.gz UGFIRAHHCLOQDV-UHFFFAOYSA-N 1 0 595.696 6.033 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC ZINC000026491823 561793403 /nfs/dbraw/zinc/79/34/03/561793403.db2.gz WSTHJEKPVNNZEY-UHFFFAOYSA-N 1 0 565.670 6.024 1 5 KKBFRO CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1 ZINC000026649014 561808120 /nfs/dbraw/zinc/80/81/20/561808120.db2.gz JEZMYAZTGNMODX-JGCGQSQUSA-N 1 0 621.782 5.684 1 5 KKBFRO CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1 ZINC000026735766 561817400 /nfs/dbraw/zinc/81/74/00/561817400.db2.gz CPNQDPLKZHXMSB-DHUJRADRSA-N 1 0 679.862 6.090 1 5 KKBFRO NC(=[NH2+])Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026841010 561825815 /nfs/dbraw/zinc/82/58/15/561825815.db2.gz INCJQYDDUZDVIR-UHFFFAOYSA-N 1 0 506.526 5.411 1 5 KKBFRO O=C(CCC[NH+]1CCC2(CC1)C(=O)N(CCc1ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc1)CN2c1ccccc1)c1ccc(F)cc1 ZINC000026961359 561829660 /nfs/dbraw/zinc/82/96/60/561829660.db2.gz AYDICYGRWUFLHA-UHFFFAOYSA-N 1 0 677.737 6.360 1 5 KKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 ZINC000027076897 561834420 /nfs/dbraw/zinc/83/44/20/561834420.db2.gz VZDSAOKYVZAMLP-UHFFFAOYSA-N 1 0 541.756 7.934 1 5 KKBFRO COCC[N@H+](C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027196748 561844432 /nfs/dbraw/zinc/84/44/32/561844432.db2.gz MIPYMIUZURPKGG-UHFFFAOYSA-N 1 0 592.624 5.194 1 5 KKBFRO C[N@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n1c(=O)c(C1=NC(C)(C)CO1)cn2Cc1ccccc1F ZINC000027323908 561853094 /nfs/dbraw/zinc/85/30/94/561853094.db2.gz UZNLYQNSOXDZTB-UHFFFAOYSA-N 1 0 608.674 5.489 1 5 KKBFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027524321 561865695 /nfs/dbraw/zinc/86/56/95/561865695.db2.gz ZSBUPDFCHJYDDP-SSEXGKCCSA-N 1 0 611.699 5.290 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\C2CCCCC2)cc1 ZINC000027646580 561875882 /nfs/dbraw/zinc/87/58/82/561875882.db2.gz VJIHORYXHRMMPJ-MUGXBBEHSA-N 1 0 513.472 8.414 1 5 KKBFRO CN(C[C@](C)(CC[N@@H+]1CC[C@@H]2[C@@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028119224 561904264 /nfs/dbraw/zinc/90/42/64/561904264.db2.gz VVBADJZHQGVACD-QOCRQHEPSA-N 1 0 620.772 5.296 1 5 KKBFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CC[NH+](CCC4CCCC4)CC3)cc21 ZINC000028245361 561910713 /nfs/dbraw/zinc/91/07/13/561910713.db2.gz OZLSPJBUGIWMRK-FMIVXFBMSA-N 1 0 530.669 5.595 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCC[N+](CC)(CC)CC)c2)[C@H]1O ZINC000028522512 561929512 /nfs/dbraw/zinc/92/95/12/561929512.db2.gz GBFYFGSAWNABGK-CZNDPXEESA-N 1 0 587.891 6.655 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000028526179 561932013 /nfs/dbraw/zinc/93/20/13/561932013.db2.gz DTJHOWZUJHCGHF-LQFQNGICSA-N 1 0 640.955 6.095 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH2+]C3CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529434 561934170 /nfs/dbraw/zinc/93/41/70/561934170.db2.gz SUQABIZZBICTRV-YJNPBZNESA-N 1 0 503.642 6.674 1 5 KKBFRO CC[NH+](CC)C[C@@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529448 561934197 /nfs/dbraw/zinc/93/41/97/561934197.db2.gz TVNPJKSUPYBRDK-GUZYMRFCSA-N 1 0 519.685 7.263 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709340 561950617 /nfs/dbraw/zinc/95/06/17/561950617.db2.gz DLBLNSNJKLOGKW-DHUJRADRSA-N 1 0 501.670 8.047 1 5 KKBFRO CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(CCC[NH+]3CCCCC3)c2c1 ZINC000028823415 561968104 /nfs/dbraw/zinc/96/81/04/561968104.db2.gz OSILBZOINOUKEG-UHFFFAOYSA-N 1 0 562.759 7.099 1 5 KKBFRO Cc1c(C[N@H+](CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897833 561979419 /nfs/dbraw/zinc/97/94/19/561979419.db2.gz GAYJNLSIUGXPOB-UHFFFAOYSA-N 1 0 607.633 5.159 1 5 KKBFRO Cc1cccc2nc3cccc(C(=O)NCCCCN4CC[NH+](CCCCNC(=O)c5cccc6nc7cccc(C)c7nc65)CC4)c3nc12 ZINC000029207833 562005385 /nfs/dbraw/zinc/00/53/85/562005385.db2.gz BLJDSTMKMJSVJU-UHFFFAOYSA-N 1 0 668.846 5.834 1 5 KKBFRO CC(C)c1ccc2nc3ccc(C(=O)NCCN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cn3c(=O)c2c1 ZINC000029395824 562018527 /nfs/dbraw/zinc/01/85/27/562018527.db2.gz FVOHSYJQACJPDA-UHFFFAOYSA-N 1 0 559.714 5.108 1 5 KKBFRO CC(=O)OCc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCC[NH2+]2)c1 ZINC000029465074 562024053 /nfs/dbraw/zinc/02/40/53/562024053.db2.gz UXTIHNPTGAMTGF-LJQANCHMSA-N 1 0 513.978 5.452 1 5 KKBFRO CCOC(CCC[NH2+]C[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)OCC ZINC000032228417 562037021 /nfs/dbraw/zinc/03/70/21/562037021.db2.gz NKQNMLNEVAEHFN-HSZRJFAPSA-N 1 0 517.510 6.833 1 5 KKBFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152414 562067249 /nfs/dbraw/zinc/06/72/49/562067249.db2.gz IEDCJTYQQDVHAW-QMOBXOPCSA-N 1 0 604.773 5.076 1 5 KKBFRO Cc1ncc([N+](=O)[O-])n1CCOC(=O)CC[N@H+](C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777214 562679797 /nfs/dbraw/zinc/67/97/97/562679797.db2.gz ORMLISATSQTVIM-QHCPKHFHSA-N 1 0 534.535 5.194 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049777484 562680114 /nfs/dbraw/zinc/68/01/14/562680114.db2.gz GCHGWNGCLDANFD-UHFFFAOYSA-N 1 0 597.737 6.226 1 5 KKBFRO COc1ccc(/C=C/C(=O)OCCCCC[N@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc1OC ZINC000049777545 562680199 /nfs/dbraw/zinc/68/01/99/562680199.db2.gz FKUKKHUSLBUOLC-XUTLUUPISA-N 1 0 597.752 7.696 1 5 KKBFRO O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000049778172 562681025 /nfs/dbraw/zinc/68/10/25/562681025.db2.gz BDLIUAXYTCOMLC-SVEHJYQDSA-N 1 0 720.069 7.813 1 5 KKBFRO CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccncc3)c2)[C@H]1[N+](=O)[O-] ZINC000053007187 562696049 /nfs/dbraw/zinc/69/60/49/562696049.db2.gz LQIJUXYNPLIBRQ-XTHXZNCLSA-N 1 0 523.637 5.733 1 5 KKBFRO CCC[N@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 ZINC000066258741 562715051 /nfs/dbraw/zinc/71/50/51/562715051.db2.gz QWFONOAMEWOARC-XCZPVHLTSA-N 1 0 548.728 7.025 1 5 KKBFRO C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072176205 562731575 /nfs/dbraw/zinc/73/15/75/562731575.db2.gz FXCWWJRLKBHALN-UHFFFAOYSA-N 1 0 649.677 6.088 1 5 KKBFRO CCN1CC[NH+](C[C@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165105 562741427 /nfs/dbraw/zinc/74/14/27/562741427.db2.gz QYWINVBBKSLXRA-QIKUIUABSA-N 1 0 736.859 5.018 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)cc1 ZINC000095558149 562762368 /nfs/dbraw/zinc/76/23/68/562762368.db2.gz CCMKPZZOFUAWCG-WBCKFURZSA-O 1 0 723.894 7.960 1 5 KKBFRO C[N+](C)=c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4 ZINC000095561718 562763471 /nfs/dbraw/zinc/76/34/71/562763471.db2.gz VWKVKNUBTLWLNR-UHFFFAOYSA-N 1 0 528.767 6.091 1 5 KKBFRO COc1ccc2c(cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc23)c1OC ZINC000095576122 562770507 /nfs/dbraw/zinc/77/05/07/562770507.db2.gz NEMHJMQQKYQMIC-UHFFFAOYSA-N 1 0 516.617 7.409 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095613320 562786221 /nfs/dbraw/zinc/78/62/21/562786221.db2.gz NREREUAMJGGNIM-GBXIGLKOSA-N 1 0 802.878 8.907 1 5 KKBFRO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926846 562802382 /nfs/dbraw/zinc/80/23/82/562802382.db2.gz CYBSASCRVJKSHU-UHFFFAOYSA-N 1 0 630.628 5.052 1 5 KKBFRO CCN(CC)C(=O)[C@H]1CCC[N@@H+]1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc21 ZINC000103174192 562815000 /nfs/dbraw/zinc/81/50/00/562815000.db2.gz FMDSQPJLTLTJCK-HXUWFJFHSA-N 1 0 608.371 6.377 1 5 KKBFRO Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](C[NH+]6CCN(c7ccccn7)CC6)S[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000150584670 562845737 /nfs/dbraw/zinc/84/57/37/562845737.db2.gz QAQWJCIKYXYNNX-GOJCVTOHSA-N 1 0 786.875 6.161 1 5 KKBFRO COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150587022 562845884 /nfs/dbraw/zinc/84/58/84/562845884.db2.gz QZENZUPUZLKGQA-DQDFALQKSA-N 1 0 651.800 8.188 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000165205622 562849860 /nfs/dbraw/zinc/84/98/60/562849860.db2.gz YEIWAVAEKOVCIJ-UHFFFAOYSA-N 1 0 817.796 8.165 1 5 KKBFRO C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000169318423 562856097 /nfs/dbraw/zinc/85/60/97/562856097.db2.gz JPIQVZNKPNXAJF-UHFFFAOYSA-N 1 0 570.096 6.301 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c2cc(Br)ccc2c2ccc(Br)cc2c1OC ZINC000169337800 562860168 /nfs/dbraw/zinc/86/01/68/562860168.db2.gz NSRXAZJFDWATNC-QHCPKHFHSA-N 1 0 537.336 7.462 1 5 KKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc21 ZINC000169337859 562860189 /nfs/dbraw/zinc/86/01/89/562860189.db2.gz CLWVBHOONGBPQC-RBZFPXEDSA-N 1 0 510.305 7.903 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(Br)cc(Br)c2c2ccccc21 ZINC000169337995 562860210 /nfs/dbraw/zinc/86/02/10/562860210.db2.gz QGGDCEFESMIKGN-QHCPKHFHSA-N 1 0 507.310 7.454 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc21 ZINC000169339586 562860422 /nfs/dbraw/zinc/86/04/22/562860422.db2.gz OACRSBATTDHENS-DEOSSOPVSA-N 1 0 507.310 7.454 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccccc2)CCCC1 ZINC000209477345 562876886 /nfs/dbraw/zinc/87/68/86/562876886.db2.gz JJEKUKMUVMYLJN-VMPREFPWSA-N 1 0 500.062 5.947 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCCCC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299825614 562883634 /nfs/dbraw/zinc/88/36/34/562883634.db2.gz MWPKBYPHINXLGS-ISLYRVAYSA-N 1 0 599.724 6.924 1 5 KKBFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299834080 562886406 /nfs/dbraw/zinc/88/64/06/562886406.db2.gz BDWLSOWBZGBBLP-UHFFFAOYSA-N 1 0 718.742 7.289 1 5 KKBFRO CC[NH+](CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCOCC4)c3cc21 ZINC000299864078 562893986 /nfs/dbraw/zinc/89/39/86/562893986.db2.gz LVUXAPZCIROVNX-UHFFFAOYSA-N 1 0 528.528 6.126 1 5 KKBFRO COc1ccc2nc3c(c2c1)c(C)c1cn(CC(=O)NCCCCC[NH2+]CCOc2ccc(/C(=C(/Cl)c4ccccc4)c4ccccc4)cc2)ccc1c3C ZINC000377634154 562895923 /nfs/dbraw/zinc/89/59/23/562895923.db2.gz FVHUDOIZXQBZLS-XVIFHXHVSA-N 1 0 751.371 10.079 1 5 KKBFRO O=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CC[NH2+]CC4)CC3)nc3ccccc3c12 ZINC000473169041 562903089 /nfs/dbraw/zinc/90/30/89/562903089.db2.gz LXADXPZZEDOCJI-UHFFFAOYSA-N 1 0 506.115 7.003 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183056 562903574 /nfs/dbraw/zinc/90/35/74/562903574.db2.gz KWZRUAOZLXOJFF-WRDUJJSFSA-O 1 0 516.702 5.287 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183385 562903601 /nfs/dbraw/zinc/90/36/01/562903601.db2.gz XJMJYCQXHDYCMY-FPQPTYHCSA-O 1 0 537.120 5.632 1 5 KKBFRO O=[N+]([O-])c1ccc(NCCCC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc21 ZINC000653883159 562916903 /nfs/dbraw/zinc/91/69/03/562916903.db2.gz RUHGWVMBVBUOMQ-UHFFFAOYSA-N 1 0 558.618 5.437 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000070455472 565120441 /nfs/dbraw/zinc/12/04/41/565120441.db2.gz OPXQVWKPFYXUQZ-NGYPEZQGSA-N 1 0 638.761 7.175 1 5 biogenic,in-vitro KKBFRO O=C1C[C@@H]2OCC=C3C[N+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000043911357 717129214 /nfs/dbraw/zinc/12/92/14/717129214.db2.gz WAQFJNKEGRGXNP-RLYXXHHQSA-N 1 0 501.650 5.475 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000049881682 717130547 /nfs/dbraw/zinc/13/05/47/717130547.db2.gz TXAYFVDVTWJOOE-NPQFMLNHSA-O 1 0 649.768 5.527 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714264 717157109 /nfs/dbraw/zinc/15/71/09/717157109.db2.gz AAPCGZPFZUDSDS-PXJZQJOASA-N 1 0 581.740 7.477 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714255 717157176 /nfs/dbraw/zinc/15/71/76/717157176.db2.gz YSIRHAOVEBLRHG-UKILVPOCSA-N 1 0 525.632 5.917 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253868584 717169104 /nfs/dbraw/zinc/16/91/04/717169104.db2.gz CNXWAYYAICBSCA-BVEVOWKSSA-O 1 0 677.778 5.091 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N@@+](C)(Cc3ccc(Cl)cc3)C2)cc1 ZINC000254132264 717170219 /nfs/dbraw/zinc/17/02/19/717170219.db2.gz LIZKSKBJHZXOMQ-YIOYQQSNSA-O 1 0 608.159 5.269 1 5 KKBFRO CCCCCC[C@@H](C(=O)OC(C)(C)C)C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@@H]1COCc1ccccc1 ZINC000306121916 717181845 /nfs/dbraw/zinc/18/18/45/717181845.db2.gz NAHAMDXCAUHJPA-VHNUMCGNSA-N 1 0 517.731 6.099 2 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000003946021 561689898 /nfs/dbraw/zinc/68/98/98/561689898.db2.gz BPUBHHAJFVYDJL-NOUICNGKSA-O 1 0 663.710 7.082 1 5 KKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 ZINC000003979255 561692230 /nfs/dbraw/zinc/69/22/30/561692230.db2.gz ONWYQSQVAOAHJT-UHFFFAOYSA-O 1 0 605.435 7.535 1 5 KKBFRO C[N+]1(C2CCN(c3ncc(-c4ccc(F)cc4F)c(NCc4ccc(F)cc4F)n3)CC2)CCCCC1 ZINC000003987009 561692966 /nfs/dbraw/zinc/69/29/66/561692966.db2.gz JGMIJYAEFFHLTL-UHFFFAOYSA-N 1 0 514.591 5.911 1 5 KKBFRO CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004383588 561694620 /nfs/dbraw/zinc/69/46/20/561694620.db2.gz WRDGCEJTVASZOY-ROZQZRAFSA-N 1 0 664.582 9.858 1 5 KKBFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c2cccc3O)c1 ZINC000013474335 561714408 /nfs/dbraw/zinc/71/44/08/561714408.db2.gz UANADXVNPMYRQU-UHFFFAOYSA-N 1 0 522.608 6.507 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](C)(C)C)cc2)[C@H]1O ZINC000013673042 561723760 /nfs/dbraw/zinc/72/37/60/561723760.db2.gz IYMJDSCSWBRWKH-FQLXRVMXSA-N 1 0 515.784 5.606 1 5 KKBFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947409 561744805 /nfs/dbraw/zinc/74/48/05/561744805.db2.gz SKHRLUFWHGAOII-UHFFFAOYSA-N 1 0 544.692 7.296 1 5 KKBFRO Cc1cc(C)c2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(C)cc(C)c5nc43)cc2c1 ZINC000026400980 561788281 /nfs/dbraw/zinc/78/82/81/561788281.db2.gz HLSMSESLZLGSOB-UHFFFAOYSA-N 1 0 611.790 7.195 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2 ZINC000026499095 561795063 /nfs/dbraw/zinc/79/50/63/561795063.db2.gz KHDBCPCFSRZFPT-UHFFFAOYSA-N 1 0 551.618 5.691 1 5 KKBFRO Cc1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(C)ccc5nc43)cc2c1 ZINC000026403779 561789183 /nfs/dbraw/zinc/78/91/83/561789183.db2.gz GGAAVEZRMDCASY-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc21)CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc21 ZINC000026404498 561789582 /nfs/dbraw/zinc/78/95/82/561789582.db2.gz BNIKVBQJLBJKIU-UHFFFAOYSA-N 1 0 713.474 7.486 1 5 KKBFRO CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000026474104 561790775 /nfs/dbraw/zinc/79/07/75/561790775.db2.gz WAVBRYFJXCNMAJ-YTTGMZPUSA-N 1 0 641.124 7.376 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475992 561791054 /nfs/dbraw/zinc/79/10/54/561791054.db2.gz OLEFMMCBNLBWBA-UHFFFAOYSA-N 1 0 567.711 6.565 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026476627 561791183 /nfs/dbraw/zinc/79/11/83/561791183.db2.gz FEPQKGWVWLLPTQ-MGBGTMOVSA-N 1 0 636.705 6.879 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026488928 561792898 /nfs/dbraw/zinc/79/28/98/561792898.db2.gz QNYLQNICJRJDCO-UHFFFAOYSA-N 1 0 535.644 6.015 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])c(OC)c1 ZINC000026579129 561804131 /nfs/dbraw/zinc/80/41/31/561804131.db2.gz BTYBILKFYYEYRM-VQPGRYLNSA-N 1 0 638.765 6.440 1 5 KKBFRO CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1 ZINC000026649019 561808095 /nfs/dbraw/zinc/80/80/95/561808095.db2.gz JEZMYAZTGNMODX-YTTGMZPUSA-N 1 0 621.782 5.684 1 5 KKBFRO C[N+](C)(C)c1cccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1 ZINC000027078713 561834606 /nfs/dbraw/zinc/83/46/06/561834606.db2.gz NXJSWUZFVHUICE-UHFFFAOYSA-N 1 0 527.729 8.005 1 5 KKBFRO CC[NH+](CC)CCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027196283 561844367 /nfs/dbraw/zinc/84/43/67/561844367.db2.gz DALGJTKYDUTGMX-UHFFFAOYSA-N 1 0 633.721 5.889 1 5 KKBFRO C[NH+](C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027178968 561841482 /nfs/dbraw/zinc/84/14/82/561841482.db2.gz UKWDIDHJGAGPJX-UHFFFAOYSA-N 1 0 548.571 5.177 1 5 KKBFRO CCc1c(C)c2cc3[nH+]c(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027555157 561869359 /nfs/dbraw/zinc/86/93/59/561869359.db2.gz DOMLCZVYYBMIJC-QTAKBJDXSA-N 1 0 584.717 5.579 1 5 KKBFRO OC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027651702 561876664 /nfs/dbraw/zinc/87/66/64/561876664.db2.gz YTVAVOFXJPQEIU-DNGXXSEMSA-N 1 0 529.471 7.385 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760409 561883949 /nfs/dbraw/zinc/88/39/49/561883949.db2.gz PFHXISHALSDKPN-JWQCQUIFSA-N 1 0 574.486 6.177 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH2+]C3CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529432 561934196 /nfs/dbraw/zinc/93/41/96/561934196.db2.gz SUQABIZZBICTRV-NDOVKIIASA-N 1 0 503.642 6.674 1 5 KKBFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028638425 561942167 /nfs/dbraw/zinc/94/21/67/561942167.db2.gz QFWMQTZDFZRODH-VBKBYABBSA-N 1 0 639.668 6.728 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c(OC)c1OC ZINC000028641085 561943054 /nfs/dbraw/zinc/94/30/54/561943054.db2.gz REWCJCPIBSBYNB-UHFFFAOYSA-N 1 0 519.638 6.433 1 5 KKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(OCc3ccccc3)cc2)cc1 ZINC000028644992 561944441 /nfs/dbraw/zinc/94/44/41/561944441.db2.gz KEECIESTOUFFMQ-UHFFFAOYSA-N 1 0 504.691 6.968 1 5 KKBFRO CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(CC)N1 ZINC000028759173 561957463 /nfs/dbraw/zinc/95/74/63/561957463.db2.gz IJMJOPSALFMSMQ-SRNKQFIOSA-N 1 0 636.793 7.212 1 5 KKBFRO CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C ZINC000028864712 561973214 /nfs/dbraw/zinc/97/32/14/561973214.db2.gz IVYNZYHPKHYWDB-MDZDMXLPSA-N 1 0 674.828 5.673 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058474 561995345 /nfs/dbraw/zinc/99/53/45/561995345.db2.gz APMYRUXHKLOLHY-COPOJKCPSA-N 1 0 560.695 6.209 1 5 KKBFRO [NH3+][C@H](CO)[C@H](O)/C=C/CCCCCCCCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000029336459 562014455 /nfs/dbraw/zinc/01/44/55/562014455.db2.gz QAPZBYUUJGFBQP-ALGFLVEBSA-N 1 0 536.738 5.610 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029415588 562022767 /nfs/dbraw/zinc/02/27/67/562022767.db2.gz YLXXHAUECSGZRB-HNNXBMFYSA-N 1 0 563.882 7.118 1 5 KKBFRO CC(=O)OCc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCC[NH2+]2)c1 ZINC000029465072 562024062 /nfs/dbraw/zinc/02/40/62/562024062.db2.gz UXTIHNPTGAMTGF-IBGZPJMESA-N 1 0 513.978 5.452 1 5 KKBFRO NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146271 562065221 /nfs/dbraw/zinc/06/52/21/562065221.db2.gz ALWPGNDKYUUUPB-SSEXGKCCSA-N 1 0 565.674 5.100 3 5 KKBFRO C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1 ZINC000038154943 562067963 /nfs/dbraw/zinc/06/79/63/562067963.db2.gz QOFMDYNMOFWNOM-UHFFFAOYSA-O 1 0 550.767 7.068 1 5 KKBFRO COc1cc(C(=O)OCCC[NH2+]CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000040401786 562074576 /nfs/dbraw/zinc/07/45/76/562074576.db2.gz RIBTWTVJCLLVKL-UHFFFAOYSA-N 1 0 531.605 5.402 1 5 KKBFRO COc1ccc(CC[N+](C)(C)[O-])cc1[C@@H]1CC(C)=C[C@H](c2cc(CC[NH+](C)C)ccc2OC)[C@H]1C(C)(C)O ZINC000033830399 560088864 /nfs/dbraw/zinc/08/88/64/560088864.db2.gz XSNVSMMJCXGEQW-CKIYMEHHSA-N 1 0 524.746 5.529 1 5 biogenic,in-vitro KKBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5Cl)c4)cc3c2cc1OC ZINC000049113411 562664646 /nfs/dbraw/zinc/66/46/46/562664646.db2.gz JHTBKNDSXPZVBM-SFHVURJKSA-N 1 0 516.001 5.047 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=[NH2+])NCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049593040 562664947 /nfs/dbraw/zinc/66/49/47/562664947.db2.gz OXBPIRJBTBFPSO-UHFFFAOYSA-N 1 0 733.787 5.093 1 5 KKBFRO CCN(C(=O)c1cn(-c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049599897 562665001 /nfs/dbraw/zinc/66/50/01/562665001.db2.gz WBNOOHNEEUBCNV-UHFFFAOYSA-N 1 0 665.761 6.169 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049599891 562665015 /nfs/dbraw/zinc/66/50/15/562665015.db2.gz ABFHSISVLDQPAO-UHFFFAOYSA-N 1 0 675.797 6.038 1 5 KKBFRO Cc1ncc([N+](=O)[O-])n1CCOC(=O)CC[N@H+](C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777215 562679793 /nfs/dbraw/zinc/67/97/93/562679793.db2.gz ORMLISATSQTVIM-HSZRJFAPSA-N 1 0 534.535 5.194 1 5 KKBFRO O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000049778173 562681054 /nfs/dbraw/zinc/68/10/54/562681054.db2.gz BDLIUAXYTCOMLC-VAVYLYDRSA-N 1 0 720.069 7.813 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918257 562694653 /nfs/dbraw/zinc/69/46/53/562694653.db2.gz QWSHWKRCDXNXJT-UHFFFAOYSA-N 1 0 703.851 6.818 1 5 KKBFRO Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc54)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000058504730 562698304 /nfs/dbraw/zinc/69/83/04/562698304.db2.gz IBSRUZNQVVJFNR-ATZICUMMSA-N 1 0 533.668 5.848 1 5 KKBFRO O=C(CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000058651342 562701309 /nfs/dbraw/zinc/70/13/09/562701309.db2.gz UTEWLKNOTSCUIW-NDEPHWFRSA-N 1 0 507.034 5.052 1 5 KKBFRO COc1cc(N2CCC([NH3+])CC2)ccc1-n1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21 ZINC000064538999 562707453 /nfs/dbraw/zinc/70/74/53/562707453.db2.gz QAOOMJVBKOZMOF-UHFFFAOYSA-N 1 0 527.628 5.690 1 5 KKBFRO COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CC[NH2+]CC6)c(C(F)(F)F)c5)c4c3c2)cc1 ZINC000064548639 562707893 /nfs/dbraw/zinc/70/78/93/562707893.db2.gz GSNKTFWNKCQVKN-UHFFFAOYSA-N 1 0 530.550 5.643 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072173497 562730984 /nfs/dbraw/zinc/73/09/84/562730984.db2.gz DGZPYPBUJVSRMZ-UHFFFAOYSA-N 1 0 594.719 5.983 1 5 KKBFRO Cc1cccc([N+]2(c3ccccc3)CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 ZINC000073163995 562734296 /nfs/dbraw/zinc/73/42/96/562734296.db2.gz JGDQGKGOHPEIQH-YTTGMZPUSA-N 1 0 553.698 6.344 1 5 KKBFRO O=[N+]([O-])c1nccn1CCC[NH+](Cc1ccc2cc(Br)ccc2n1)Cc1ccc2cc(Br)ccc2n1 ZINC000073196199 562735006 /nfs/dbraw/zinc/73/50/06/562735006.db2.gz MYRJIULVRFGVMD-UHFFFAOYSA-N 1 0 610.310 6.505 1 5 KKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(I)cc1 ZINC000084672575 562748787 /nfs/dbraw/zinc/74/87/87/562748787.db2.gz QVEPAYZAMVGNIW-UHFFFAOYSA-N 1 0 569.454 7.579 1 5 KKBFRO C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c(cc3sc-2c1)N(C)CCC4(C)C ZINC000095564027 562764167 /nfs/dbraw/zinc/76/41/67/562764167.db2.gz CRDBSWOEWIJYGP-UHFFFAOYSA-N 1 0 546.851 7.045 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)(C)C[N+](C)(C)Cc2ccc(Cl)cc2)cc1 ZINC000095564115 562764181 /nfs/dbraw/zinc/76/41/81/562764181.db2.gz NBHKBEGQNUWGRE-PMERELPUSA-O 1 0 624.202 5.763 1 5 KKBFRO CC1C2C3CCC(C3)C2C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1c1cn(Cc2ccccc2)c2ccc(F)cc12 ZINC000095568885 562766995 /nfs/dbraw/zinc/76/69/95/562766995.db2.gz HRLHOXFUNVQKMN-ZFVSXBJNSA-N 1 0 523.652 7.592 3 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=[NH+]\C1CCOCC1 ZINC000095572241 562769405 /nfs/dbraw/zinc/76/94/05/562769405.db2.gz MWSBCWJUWULOBK-WGPBWIAQSA-N 1 0 512.013 6.011 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 ZINC000095575641 562770398 /nfs/dbraw/zinc/77/03/98/562770398.db2.gz WBPUWXSOZCLZPH-PNFNHJRFSA-N 1 0 557.620 7.454 1 5 KKBFRO C[N@H+](CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc32)cc1)Cc1ccccc1 ZINC000095579601 562771617 /nfs/dbraw/zinc/77/16/17/562771617.db2.gz YWVLMTJDVUKFGW-UHFFFAOYSA-N 1 0 631.816 11.099 1 5 KKBFRO C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000095858520 562789629 /nfs/dbraw/zinc/78/96/29/562789629.db2.gz SOCNQJVGJBFKGH-UHFFFAOYSA-N 1 0 584.123 6.691 1 5 KKBFRO O=C(NC1CC[NH+](CC2CCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940122 562804878 /nfs/dbraw/zinc/80/48/78/562804878.db2.gz AUPWYWWGBFAOEI-UHFFFAOYSA-N 1 0 536.585 5.228 1 5 KKBFRO O=[N+]([O-])c1ccc(CCCC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 ZINC000100900624 562808511 /nfs/dbraw/zinc/80/85/11/562808511.db2.gz OQVGLYZCDKTGJW-WLNZHLEZSA-N 1 0 506.593 6.997 1 5 KKBFRO CCCCCC[C@@]1(CCCCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969715 562812408 /nfs/dbraw/zinc/81/24/08/562812408.db2.gz ZQKBUBHMGHZSER-LJAQVGFWSA-N 1 0 562.773 7.865 1 5 KKBFRO CCN(CC)C(=O)[C@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103174769 562815004 /nfs/dbraw/zinc/81/50/04/562815004.db2.gz RNNBDAKCKQWNEE-HSZRJFAPSA-N 1 0 529.475 5.614 1 5 KKBFRO Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](C[NH+]6CCN(c7ccccn7)CC6)S[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000150584681 562845746 /nfs/dbraw/zinc/84/57/46/562845746.db2.gz QAQWJCIKYXYNNX-WNOXWKSXSA-N 1 0 786.875 6.161 1 5 KKBFRO COc1cc(/C=C/OC(=O)[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150608714 562848181 /nfs/dbraw/zinc/84/81/81/562848181.db2.gz QZENZUPUZLKGQA-TYESETPZSA-N 1 0 651.800 8.188 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3Oc3cc(Cl)cc(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000165381668 562850174 /nfs/dbraw/zinc/85/01/74/562850174.db2.gz ILNYINUQUMGPMS-UHFFFAOYSA-N 1 0 864.252 8.961 1 5 KKBFRO C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318430 562856095 /nfs/dbraw/zinc/85/60/95/562856095.db2.gz GXZYKYHFRWBGGK-UHFFFAOYSA-N 1 0 632.049 7.936 1 5 KKBFRO CCCCCC[NH+](CCCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339359 562860393 /nfs/dbraw/zinc/86/03/93/562860393.db2.gz WZFASNWQAVLOFT-MUUNZHRXSA-N 1 0 563.418 9.014 1 5 KKBFRO C[C@H]1C[C@]23C[C@@]1(Cl)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OCC[N+](C)(C)Cc2ccccc2)[C@H]1CC3 ZINC000169329612 562858581 /nfs/dbraw/zinc/85/85/81/562858581.db2.gz NDXCWKMYPWRPDY-NUCQJGHSSA-N 1 0 501.175 7.217 1 5 KKBFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc21 ZINC000169337864 562860164 /nfs/dbraw/zinc/86/01/64/562860164.db2.gz CLWVBHOONGBPQC-ZUOKHONESA-N 1 0 510.305 7.903 1 5 KKBFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337848 562860188 /nfs/dbraw/zinc/86/01/88/562860188.db2.gz RUQOKFCHDQIVCV-BDJLRTHQSA-N 1 0 511.198 8.191 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339007 562860355 /nfs/dbraw/zinc/86/03/55/562860355.db2.gz VPTSTLPUEJXQFI-DEOSSOPVSA-N 1 0 507.310 7.454 1 5 KKBFRO C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(C[NH3+])c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000198565651 562872818 /nfs/dbraw/zinc/87/28/18/562872818.db2.gz IWGHRXMLEVPTIX-NRFANRHFSA-N 1 0 504.590 6.215 1 5 KKBFRO COc1ccc(C[N+]2(C[C@H]3c4ccccc4CCN3C(=O)[C@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 ZINC000209477792 562876867 /nfs/dbraw/zinc/87/68/67/562876867.db2.gz YHJATQTXAMPPPC-KYJUHHDHSA-N 1 0 530.088 5.955 1 5 KKBFRO COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CC[NH+](C)CC5)c([N+](=O)[O-])c4)cc3)ccc2OC)c1 ZINC000299837417 562887461 /nfs/dbraw/zinc/88/74/61/562887461.db2.gz OLAOAXGRUHEUHI-UHFFFAOYSA-N 1 0 567.642 6.671 1 5 KKBFRO C[NH+](C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868121 562895015 /nfs/dbraw/zinc/89/50/15/562895015.db2.gz QXCGEAKTAPVTEY-JIAKNCRUSA-N 1 0 576.653 5.310 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(Cl)cc2)CCCC1 ZINC000653816969 562913988 /nfs/dbraw/zinc/91/39/88/562913988.db2.gz HVTTYAQNBGUASI-WDYNHAJCSA-N 1 0 534.507 6.600 1 5 KKBFRO C[NH+]1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000653874657 562916626 /nfs/dbraw/zinc/91/66/26/562916626.db2.gz ZZERETKCCUIWCO-UHFFFAOYSA-N 1 0 537.542 5.621 1 5 KKBFRO COc1ccc(CC[NH+](C)C)cc1[C@@H]1C=C(C)C[C@@H](c2cc(CC[N+](C)(C)[O-])ccc2OC)[C@@H]1C(C)(C)O ZINC000033830400 717122021 /nfs/dbraw/zinc/12/20/21/717122021.db2.gz XSNVSMMJCXGEQW-WAKHXKBOSA-N 1 0 524.746 5.529 1 5 KKBFRO O=C(CCCCCCCCCCCCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1 ZINC000036351917 717125323 /nfs/dbraw/zinc/12/53/23/717125323.db2.gz DHGGHSPKBKPGOG-UHFFFAOYSA-O 1 0 594.786 9.847 1 5 KKBFRO CC[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 ZINC000100241830 717142663 /nfs/dbraw/zinc/14/26/63/717142663.db2.gz VQHKDCUXFKNNMT-WNFQYIGGSA-O 1 0 528.544 7.627 1 5 KKBFRO N[C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000261131647 717178981 /nfs/dbraw/zinc/17/89/81/717178981.db2.gz LGFIAHMCUPANBI-GSVKGCBGSA-O 1 0 766.841 5.841 1 5 KKBFRO CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000299885639 717181840 /nfs/dbraw/zinc/18/18/40/717181840.db2.gz VUDRZCHAIYUHDN-FAESHPRYSA-N 1 0 553.896 7.212 1 5 KKBFRO CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 ZINC000003815492 561682923 /nfs/dbraw/zinc/68/29/23/561682923.db2.gz PKKMIHJGXZABIL-UHFFFAOYSA-O 1 0 527.476 5.911 1 5 KKBFRO O=C1CCCN1CCC/[NH+]=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000005615912 561697552 /nfs/dbraw/zinc/69/75/52/561697552.db2.gz YBIOLSSAMULSRT-CLIDGEQKSA-N 1 0 556.497 7.094 1 5 KKBFRO C[C@]1(C[NH2+]Cc2ccccc2)C[C@@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 ZINC000006040562 561702128 /nfs/dbraw/zinc/70/21/28/561702128.db2.gz UAOSXJFTICMPKG-MFIDKRJXSA-N 1 0 563.698 6.555 1 5 KKBFRO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000006717126 561702925 /nfs/dbraw/zinc/70/29/25/561702925.db2.gz WOQIDNWTQOYDLF-DNQXCXABSA-N 1 0 604.686 5.489 1 5 in-man KKBFRO C[N@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc2c(c1)OCO2 ZINC000013603147 561721560 /nfs/dbraw/zinc/72/15/60/561721560.db2.gz QXXQOLMLJMLKRO-UHFFFAOYSA-N 1 0 521.573 5.173 1 5 KKBFRO COc1ccc2c(C[N+](C)(C)CCCN3c4ccccc4Sc4ccc(Cl)cc43)cc(=O)oc2c1 ZINC000013812800 561731798 /nfs/dbraw/zinc/73/17/98/561731798.db2.gz KWKDENFXTSYISJ-UHFFFAOYSA-N 1 0 508.063 6.724 1 5 KKBFRO CC(C)c1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(C(C)C)ccc5nc43)cc2c1 ZINC000026403771 561789195 /nfs/dbraw/zinc/78/91/95/561789195.db2.gz KAMZLWRONQDZNJ-UHFFFAOYSA-N 1 0 639.844 8.208 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc21)CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc21 ZINC000026469731 561790284 /nfs/dbraw/zinc/79/02/84/561790284.db2.gz ZRELUWPEHVDELO-UHFFFAOYSA-N 1 0 707.878 9.295 1 5 KKBFRO COc1ccc(C[N@H+](C)C/C=C/c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475983 561791076 /nfs/dbraw/zinc/79/10/76/561791076.db2.gz LIRWNIZIPHFWFL-BQYQJAHWSA-N 1 0 533.628 6.096 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026476633 561791161 /nfs/dbraw/zinc/79/11/61/561791161.db2.gz FEPQKGWVWLLPTQ-XIFFEERXSA-N 1 0 636.705 6.879 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)C(C(F)(F)F)=N1 ZINC000026484848 561792233 /nfs/dbraw/zinc/79/22/33/561792233.db2.gz REZGJCFSFINHNY-GDLZYMKVSA-N 1 0 638.643 6.977 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026488062 561792806 /nfs/dbraw/zinc/79/28/06/561792806.db2.gz QYWRMIXNITVJOH-HKBQPEDESA-N 1 0 584.673 6.435 1 5 KKBFRO COc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC ZINC000026489240 561793085 /nfs/dbraw/zinc/79/30/85/561793085.db2.gz PLOWSAWIMLWJTL-UHFFFAOYSA-N 1 0 581.669 5.779 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026492002 561793486 /nfs/dbraw/zinc/79/34/86/561793486.db2.gz BESYCJRUPXCAQN-UHFFFAOYSA-N 1 0 583.660 6.163 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026640256 561806478 /nfs/dbraw/zinc/80/64/78/561806478.db2.gz KADUIVAIJUZKJS-KRMIOCCOSA-N 1 0 532.641 5.229 1 5 KKBFRO CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1 ZINC000026726005 561815907 /nfs/dbraw/zinc/81/59/07/561815907.db2.gz QJNQCJFRBTWUEL-YTTGMZPUSA-N 1 0 705.778 5.852 1 5 KKBFRO CC1=NC(=S)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000026971782 561830475 /nfs/dbraw/zinc/83/04/75/561830475.db2.gz IWGHTZDQBSGKMP-IUKMQXEJSA-N 1 0 552.653 5.693 1 5 KKBFRO C[N+](C)(C)c1ccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 ZINC000027082456 561835438 /nfs/dbraw/zinc/83/54/38/561835438.db2.gz LVCFNQANFRTZEJ-UHFFFAOYSA-N 1 0 513.702 7.615 1 5 KKBFRO CC[NH+](CC)CCN1c2cc3cc(OC)c(OCc4ccccc4)c(OC)c3c3cc(OC)cc(c23)C1=O ZINC000027107677 561840558 /nfs/dbraw/zinc/84/05/58/561840558.db2.gz ONGRVKJEDRBQSJ-UHFFFAOYSA-N 1 0 514.622 5.900 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028129559 561905541 /nfs/dbraw/zinc/90/55/41/561905541.db2.gz BBOBQBOYMRDFSY-GADTUSCJSA-N 1 0 608.739 6.431 1 5 in-vivo KKBFRO CC(C)[NH+](CCNC(=O)[C@@H]1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C ZINC000028345214 561914711 /nfs/dbraw/zinc/91/47/11/561914711.db2.gz UFELWBFUKQPNAU-SANMLTNESA-N 1 0 540.661 5.456 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CC[NH+](C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529117 561933703 /nfs/dbraw/zinc/93/37/03/561933703.db2.gz AZMYTHBVRWQUGM-IVUOSGLUSA-N 1 0 546.711 6.169 1 5 KKBFRO CCCC[NH2+]C[C@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529192 561933750 /nfs/dbraw/zinc/93/37/50/561933750.db2.gz XDOIMIZZQWWCOC-JADSYQMUSA-N 1 0 519.685 7.311 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH2+]C3CCCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529112 561933765 /nfs/dbraw/zinc/93/37/65/561933765.db2.gz RXDSOYOPVSNCMS-XWDCEDKXSA-N 1 0 559.750 8.234 1 5 KKBFRO CC[NH+](CC)C[C@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529450 561934153 /nfs/dbraw/zinc/93/41/53/561934153.db2.gz TVNPJKSUPYBRDK-JADSYQMUSA-N 1 0 519.685 7.263 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH2+]C3CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529436 561934219 /nfs/dbraw/zinc/93/42/19/561934219.db2.gz SUQABIZZBICTRV-QRRWFCJLSA-N 1 0 503.642 6.674 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCC[NH+]2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)cc(OC)c1OC ZINC000028637377 561941744 /nfs/dbraw/zinc/94/17/44/561941744.db2.gz CPMOVGABMAZLFO-CCEZHUSRSA-N 1 0 626.750 5.830 1 5 KKBFRO [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028639328 561942534 /nfs/dbraw/zinc/94/25/34/561942534.db2.gz WVHFHFQUVFGDPV-MCIHLOJYSA-N 1 0 635.076 6.900 1 5 KKBFRO Cc1cc2nc3ccccc3nc2c(C(=O)NCCC[NH+](C)CCCNC(=O)c2cc(C)cc3nc4ccccc4nc32)c1 ZINC000028766863 561959831 /nfs/dbraw/zinc/95/98/31/561959831.db2.gz AJYSSMQLRRTSRU-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2[NH2+]CCc3ccccc32)c1 ZINC000029476322 562026474 /nfs/dbraw/zinc/02/64/74/562026474.db2.gz RPIIPTFPWNCXIX-HSZRJFAPSA-N 1 0 503.986 6.029 1 5 KKBFRO COc1ccc(CC[N@H+]2[C@@H]3CC[C@H]2C[C@H]3N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000029567653 562034742 /nfs/dbraw/zinc/03/47/42/562034742.db2.gz KQGTYMOGWVSLAQ-SKBVVQJISA-N 1 0 561.635 5.124 1 5 KKBFRO CCOC(CCC[NH2+]C[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)OCC ZINC000032228419 562036945 /nfs/dbraw/zinc/03/69/45/562036945.db2.gz NKQNMLNEVAEHFN-QHCPKHFHSA-N 1 0 517.510 6.833 1 5 KKBFRO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2C=Cc2ccccc21 ZINC000040874187 562081931 /nfs/dbraw/zinc/08/19/31/562081931.db2.gz HYSQHKYRRHCWCP-UHFFFAOYSA-N 1 0 510.638 5.271 1 5 KKBFRO CC(C)[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040899214 562083329 /nfs/dbraw/zinc/08/33/29/562083329.db2.gz CZHHZJOQXSSRHV-UHFFFAOYSA-N 1 0 512.654 5.547 1 5 KKBFRO COc1ccc(C[N@H+](C)Cc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000045334478 562661274 /nfs/dbraw/zinc/66/12/74/562661274.db2.gz DIRXAXCKEASBFZ-UHFFFAOYSA-N 1 0 521.617 5.891 1 5 KKBFRO Cc1ccn2c(c1)nc(-c1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c2NC(C)(C)CC(C)(C)C ZINC000045357374 562661932 /nfs/dbraw/zinc/66/19/32/562661932.db2.gz HNNBUHZNGNZMQV-DTQAZKPQSA-N 1 0 526.637 7.463 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049605952 562666454 /nfs/dbraw/zinc/66/64/54/562666454.db2.gz ZPJPRPZXBLYWOS-UHFFFAOYSA-N 1 0 675.797 6.038 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000058655469 562701386 /nfs/dbraw/zinc/70/13/86/562701386.db2.gz AUUYIMAUPAWBSG-VGYZJLDASA-N 1 0 516.831 8.256 1 5 KKBFRO CS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CC[NH2+]CC6)c(C(F)(F)F)c5)c4c3c2)cc1 ZINC000064539490 562707571 /nfs/dbraw/zinc/70/75/71/562707571.db2.gz LETHISNIFGITRE-UHFFFAOYSA-N 1 0 593.631 5.006 1 5 KKBFRO COc1ccc2c(c[n+](C)c3c4cc(OC)c(OC)cc4c(-c4ccc(-c5ccccc5)cc4)cc23)c1OC ZINC000068244668 562716064 /nfs/dbraw/zinc/71/60/64/562716064.db2.gz NRRUDCSITBNZHC-UHFFFAOYSA-N 1 0 516.617 7.339 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318462 562718508 /nfs/dbraw/zinc/71/85/08/562718508.db2.gz HZYNNUAOHOLDPY-UHFFFAOYSA-N 1 0 608.651 5.468 1 5 KKBFRO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)c1 ZINC000072134877 562727404 /nfs/dbraw/zinc/72/74/04/562727404.db2.gz JUFCVMHLRXGNAB-LITSAYRRSA-N 1 0 525.605 5.392 3 5 KKBFRO O=[N+]([O-])c1ccc(NCCOCCOc2cccc3c2CCC[C@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000072181603 562732740 /nfs/dbraw/zinc/73/27/40/562732740.db2.gz YUTPETHWJDAHPC-VWLOTQADSA-N 1 0 606.768 5.789 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000073156818 562733843 /nfs/dbraw/zinc/73/38/43/562733843.db2.gz CUHHKRVQQVBABE-MHCCUNAPSA-N 1 0 500.663 5.395 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCC6)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178762 562741791 /nfs/dbraw/zinc/74/17/91/562741791.db2.gz DUIOXJFRENCWMX-UHFFFAOYSA-N 1 0 662.660 5.018 1 5 KKBFRO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C ZINC000095556200 562761704 /nfs/dbraw/zinc/76/17/04/562761704.db2.gz OYOOBXUEPDUQJL-UHFFFAOYSA-N 1 0 825.436 6.724 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1 ZINC000095558404 562762440 /nfs/dbraw/zinc/76/24/40/562762440.db2.gz ZRESSCFPNIPPGT-XIFFEERXSA-O 1 0 611.763 5.626 1 5 KKBFRO CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc32)C(C)(C)CCN4C)s1 ZINC000095561291 562763368 /nfs/dbraw/zinc/76/33/68/562763368.db2.gz SOZSRBDJYQBSFH-UHFFFAOYSA-N 1 0 518.772 6.366 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 ZINC000095573462 562769702 /nfs/dbraw/zinc/76/97/02/562769702.db2.gz GUOBSTMREZWVSV-CDSHQWRTSA-N 1 0 568.519 7.198 1 5 KKBFRO Clc1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/CCN4CCOCC4)cc2-3)cc1 ZINC000095575745 562770431 /nfs/dbraw/zinc/77/04/31/562770431.db2.gz RNVODBQQKDBPHJ-WGPBWIAQSA-N 1 0 511.029 5.155 1 5 KKBFRO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Br)cc4)c-3c/c2=[NH+]\C2CCOCC2)cn1 ZINC000095575852 562770497 /nfs/dbraw/zinc/77/04/97/562770497.db2.gz CQWPKLJKWDMHDF-HMZBKAONSA-N 1 0 540.465 6.420 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=[NH+]\C1CCOCC1 ZINC000095579100 562771441 /nfs/dbraw/zinc/77/14/41/562771441.db2.gz HMGVYJYEJFWFAS-KVQDIILNSA-N 1 0 561.564 6.256 1 5 KKBFRO C[NH+]1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1 ZINC000095606281 562781982 /nfs/dbraw/zinc/78/19/82/562781982.db2.gz BEUUFEHYIXAHOU-UHFFFAOYSA-N 1 0 819.848 8.763 1 5 KKBFRO CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095614672 562786807 /nfs/dbraw/zinc/78/68/07/562786807.db2.gz IRAYNMFSEFYIJR-OTJHZOFDSA-N 1 0 772.937 5.058 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccccc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929808 562803116 /nfs/dbraw/zinc/80/31/16/562803116.db2.gz HJVQULBMLWUABJ-UHFFFAOYSA-N 1 0 617.749 6.840 1 5 KKBFRO O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940110 562804890 /nfs/dbraw/zinc/80/48/90/562804890.db2.gz WBQGHCXSLMBGDR-UHFFFAOYSA-N 1 0 536.585 5.370 1 5 KKBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c2sc3ccccc3c(=O)c12 ZINC000100890883 562808466 /nfs/dbraw/zinc/80/84/66/562808466.db2.gz QZGLIYCNVQCJFM-UHFFFAOYSA-N 1 0 530.115 5.300 1 5 KKBFRO O=C1CCCN1CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000100942002 562808545 /nfs/dbraw/zinc/80/85/45/562808545.db2.gz YBIOLSSAMULSRT-JJNGWGCYSA-N 1 0 556.497 7.094 1 5 KKBFRO CCCCCC[C@]1(CCCCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969720 562812412 /nfs/dbraw/zinc/81/24/12/562812412.db2.gz ZQKBUBHMGHZSER-GDLZYMKVSA-N 1 0 562.773 7.865 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000139964304 562832834 /nfs/dbraw/zinc/83/28/34/562832834.db2.gz KPTMOEWLVJTEEX-XIFFEERXSA-N 1 0 609.723 6.018 1 5 KKBFRO CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2 ZINC000142645019 562834244 /nfs/dbraw/zinc/83/42/44/562834244.db2.gz NEHPVPDESWMYPN-VGXCLJCYSA-N 1 0 559.730 7.128 1 5 KKBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000148631256 562841551 /nfs/dbraw/zinc/84/15/51/562841551.db2.gz QUWJIOIQPOEQCW-QFIPXVFZSA-N 1 0 516.038 5.306 1 5 KKBFRO CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc[nH+]c(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165253777 562849941 /nfs/dbraw/zinc/84/99/41/562849941.db2.gz ZZDPTIKPAGTWTJ-UHFFFAOYSA-N 1 0 844.435 7.761 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165332132 562850127 /nfs/dbraw/zinc/85/01/27/562850127.db2.gz QEEKNPQNKYFVPW-UHFFFAOYSA-N 1 0 861.893 9.105 1 5 KKBFRO CCC[N@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 ZINC000169305942 562853486 /nfs/dbraw/zinc/85/34/86/562853486.db2.gz QWFONOAMEWOARC-IXCJQBJRSA-N 1 0 548.728 7.025 1 5 KKBFRO C[N+](C)(CCCCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318992 562856137 /nfs/dbraw/zinc/85/61/37/562856137.db2.gz CIGRIBNZLBZFTD-UHFFFAOYSA-N 1 0 730.238 10.666 1 5 KKBFRO CCC[NH+](CCC)C[C@H](O)c1cc2cc(Br)cc(Br)c2c2cc(C(F)(F)F)ccc21 ZINC000169337959 562860191 /nfs/dbraw/zinc/86/01/91/562860191.db2.gz BFZRDDDCVMNKGK-NRFANRHFSA-N 1 0 547.253 7.692 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc21 ZINC000169339483 562860402 /nfs/dbraw/zinc/86/04/02/562860402.db2.gz CPEWKYFCXDKCON-QFIPXVFZSA-N 1 0 507.310 7.454 1 5 KKBFRO O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccc(-c3nc4ccccc4n4cc5ccccc5c34)cc2)CC1 ZINC000199678757 562873030 /nfs/dbraw/zinc/87/30/30/562873030.db2.gz UYWIIFFWRJMXNP-UHFFFAOYSA-N 1 0 523.640 6.788 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182950 562903549 /nfs/dbraw/zinc/90/35/49/562903549.db2.gz BPIBUZITIQNJJE-FPQPTYHCSA-O 1 0 520.665 5.117 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(Cl)cc2Cl)CCCC1 ZINC000653817022 562914008 /nfs/dbraw/zinc/91/40/08/562914008.db2.gz VMGAWAGBUUDCJA-XRKRLSELSA-N 1 0 568.952 7.254 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(Cl)cc2Cl)CCCC1 ZINC000653817021 562914014 /nfs/dbraw/zinc/91/40/14/562914014.db2.gz VMGAWAGBUUDCJA-PXJZQJOASA-N 1 0 568.952 7.254 1 5 KKBFRO C[NH+]1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(Br)cc3)cc2)CC1 ZINC000653874632 562916577 /nfs/dbraw/zinc/91/65/77/562916577.db2.gz SWDORYFZFAAACT-UHFFFAOYSA-N 1 0 548.441 5.364 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550009 717138720 /nfs/dbraw/zinc/13/87/20/717138720.db2.gz BISYOBNUAXREHS-UHFFFAOYSA-N 1 0 749.782 5.112 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933871 717150238 /nfs/dbraw/zinc/15/02/38/717150238.db2.gz XRNDYXUMMAKXSQ-WUPLZFTBSA-N 1 0 546.857 7.618 1 5 KKBFRO COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1cc5c(c(c1)Oc1ccc(cc1)C[C@@H]3[N+](C)([O-])CC2)OCO5)N(C)CC4 ZINC000238769363 717162978 /nfs/dbraw/zinc/16/29/78/717162978.db2.gz UERSZVVKLQEFBL-RPNVUEKUSA-N 1 0 638.717 6.592 1 5 KKBFRO COc1cc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)ccc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@H+]2C)OCO4)cc1 ZINC000238775181 717163046 /nfs/dbraw/zinc/16/30/46/717163046.db2.gz MHVOXPRBCUSIGG-ACHIHNKUSA-O 1 0 683.822 6.636 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000253917001 717168974 /nfs/dbraw/zinc/16/89/74/717168974.db2.gz AUUYIMAUPAWBSG-HGSXIDBXSA-N 1 0 516.831 8.256 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N@+](C)(Cc3ccc(Cl)cc3)C2)cc1 ZINC000254132260 717170238 /nfs/dbraw/zinc/17/02/38/717170238.db2.gz LIZKSKBJHZXOMQ-CNQHMNSZSA-O 1 0 608.159 5.269 1 5 KKBFRO Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCSCC4)cc2)CCO3)cc1 ZINC000013808552 561731594 /nfs/dbraw/zinc/73/15/94/561731594.db2.gz NDVWHZJRYRKZQM-UHFFFAOYSA-O 1 0 513.727 6.939 1 5 KKBFRO CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1 ZINC000013808562 561731640 /nfs/dbraw/zinc/73/16/40/561731640.db2.gz NAHVCCHBSDTCRC-UHFFFAOYSA-O 1 0 527.685 6.312 1 5 KKBFRO O=C(CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820566 561732604 /nfs/dbraw/zinc/73/26/04/561732604.db2.gz CKCBNTPFARQMKX-MUUNZHRXSA-N 1 0 502.640 5.009 1 5 KKBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCNCC[NH2+]CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000022449938 561759269 /nfs/dbraw/zinc/75/92/69/561759269.db2.gz GQOTWFRUVRGNFF-UHFFFAOYSA-N 1 0 606.682 5.371 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)ccc1n2C ZINC000026282819 561779246 /nfs/dbraw/zinc/77/92/46/561779246.db2.gz XZDOWMANWOXODG-WJOKGBTCSA-N 1 0 695.817 5.802 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(Cl)c5ccccc5nc34)cc2)cc1OC ZINC000026481216 561791767 /nfs/dbraw/zinc/79/17/67/561791767.db2.gz AJLYPSMFMUMDLW-UHFFFAOYSA-N 1 0 570.089 6.864 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000026485160 561792429 /nfs/dbraw/zinc/79/24/29/561792429.db2.gz RRHUXEZDYUVVEE-UHFFFAOYSA-N 1 0 539.607 5.764 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCc2cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c2)cc1OC ZINC000026493406 561793760 /nfs/dbraw/zinc/79/37/60/561793760.db2.gz UNCAYYXFSFKPFR-UHFFFAOYSA-N 1 0 565.670 6.024 1 5 KKBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](C/C=C/c1ccccc1)Cc1ccccc1 ZINC000026493798 561793962 /nfs/dbraw/zinc/79/39/62/561793962.db2.gz TXOBQFUALPVSAI-KMLPMNCASA-N 1 0 622.722 6.949 1 5 KKBFRO CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026501403 561795589 /nfs/dbraw/zinc/79/55/89/561795589.db2.gz MHXBCXIPENANJY-GDLZYMKVSA-N 1 0 622.788 5.902 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000026637696 561806088 /nfs/dbraw/zinc/80/60/88/561806088.db2.gz XETGFITVYCWVGB-KRMIOCCOSA-N 1 0 567.086 5.882 1 5 KKBFRO C[N@H+](CCCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 ZINC000026840676 561825697 /nfs/dbraw/zinc/82/56/97/561825697.db2.gz XQEOVRAOJYGPKK-UHFFFAOYSA-N 1 0 656.570 5.855 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739309 561882355 /nfs/dbraw/zinc/88/23/55/561882355.db2.gz UWLSILDTXDORJS-DQEYMECFSA-N 1 0 556.040 5.224 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742414 561882690 /nfs/dbraw/zinc/88/26/90/561882690.db2.gz OUOHRLUFFWPQAV-JWQCQUIFSA-N 1 0 590.485 5.877 1 5 KKBFRO CC(C)[NH+](CCNC(=O)[C@H]1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C ZINC000028345208 561914743 /nfs/dbraw/zinc/91/47/43/561914743.db2.gz UFELWBFUKQPNAU-AREMUKBSSA-N 1 0 540.661 5.456 1 5 KKBFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028237696 561910034 /nfs/dbraw/zinc/91/00/34/561910034.db2.gz TWLQCKRQGUDZJI-JLHYYAGUSA-N 1 0 524.621 5.215 1 5 KKBFRO CN(C[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000028370552 561918313 /nfs/dbraw/zinc/91/83/13/561918313.db2.gz WNCSGJGYRJVQLT-QHCPKHFHSA-N 1 0 556.490 6.131 1 5 KKBFRO CN(C[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-] ZINC000028388776 561921810 /nfs/dbraw/zinc/92/18/10/561921810.db2.gz GTDGHBDJSRQUCE-QFIPXVFZSA-N 1 0 556.490 6.131 1 5 KKBFRO CCCC[NH2+]C[C@@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529194 561933858 /nfs/dbraw/zinc/93/38/58/561933858.db2.gz XDOIMIZZQWWCOC-CVYDZTKKSA-N 1 0 519.685 7.311 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CC[NH+](Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529285 561933936 /nfs/dbraw/zinc/93/39/36/561933936.db2.gz YAWPPIAPUSJCAG-ZMEFLVBSSA-N 1 0 622.809 7.739 1 5 KKBFRO CC[C@H](C)[C@H]([NH3+])C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028637568 561941730 /nfs/dbraw/zinc/94/17/30/561941730.db2.gz RPSNARROMMYAMJ-IEDRKYOTSA-N 1 0 566.614 6.050 1 5 KKBFRO COc1cc(C(=O)OCCC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028967129 561985266 /nfs/dbraw/zinc/98/52/66/561985266.db2.gz PMLPQROSSLJREN-UHFFFAOYSA-N 1 0 545.632 5.745 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058346 561995339 /nfs/dbraw/zinc/99/53/39/561995339.db2.gz JHYYARRRADBDBB-QAVZPZIDSA-N 1 0 502.615 5.803 1 5 KKBFRO Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCCC[NH+]4CCCCC4)cc3)ncc2c1=O ZINC000029135787 562004545 /nfs/dbraw/zinc/00/45/45/562004545.db2.gz HHFKFLKVLVSVDO-UHFFFAOYSA-N 1 0 573.701 6.197 1 5 KKBFRO Cc1cccc2nc3cccc(C(=O)NCCCN4CC[NH+](CCCNC(=O)c5cccc6nc7cccc(C)c7nc65)CC4)c3nc12 ZINC000029209479 562005560 /nfs/dbraw/zinc/00/55/60/562005560.db2.gz QNTNMSLLUUEJHI-UHFFFAOYSA-N 1 0 640.792 5.054 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000029243074 562010375 /nfs/dbraw/zinc/01/03/75/562010375.db2.gz UXOKIKTXYVUMOP-LCHYMNQJSA-N 1 0 718.716 6.566 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029335994 562014329 /nfs/dbraw/zinc/01/43/29/562014329.db2.gz FBUMXJBIMHELFZ-WPWIOTJGSA-N 1 0 668.751 7.672 1 5 KKBFRO [NH3+][C@H](CO)[C@H](O)/C=C/CCCCCCCCCCNC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000040617221 562078575 /nfs/dbraw/zinc/07/85/75/562078575.db2.gz MUHNCTZBOXUHMT-CEUCWXBISA-N 1 0 500.683 6.061 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4ooc5cc6c(cc5oc43)C(=NCC6)C2)CC[N@H+]1C ZINC000103578914 560051804 /nfs/dbraw/zinc/05/18/04/560051804.db2.gz GLWWHEHOVUJGNJ-MHZLTWQESA-N 1 0 576.649 7.379 1 5 biogenic,in-vitro KKBFRO COc1cc(NC(=O)N[C@@H](C[N+]2(C)CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC ZINC000003976115 560191898 /nfs/dbraw/zinc/19/18/98/560191898.db2.gz INQAQQXKVUWERW-WXJUUJJFSA-O 1 0 553.551 6.265 1 5 in-vitro KKBFRO O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045202326 562659158 /nfs/dbraw/zinc/65/91/58/562659158.db2.gz ITYKZWICKKQRSW-KPKJPENVSA-N 1 0 521.061 6.297 1 5 KKBFRO O=C(NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000045210656 562659310 /nfs/dbraw/zinc/65/93/10/562659310.db2.gz YXQNCXWMTXSGIA-UHFFFAOYSA-N 1 0 526.637 6.504 1 5 KKBFRO COc1ccc(NC(=O)/C=C/c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)cc1OCC[NH+](C(C)C)C(C)C ZINC000048307407 562663122 /nfs/dbraw/zinc/66/31/22/562663122.db2.gz CEZBTMCYYZCUBQ-RVDMUPIBSA-N 1 0 568.070 7.199 1 5 KKBFRO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000049605224 562665530 /nfs/dbraw/zinc/66/55/30/562665530.db2.gz BFQNQZIUOJLWRQ-VZUCSPMQSA-N 1 0 548.471 5.487 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCCOc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC ZINC000049605675 562666132 /nfs/dbraw/zinc/66/61/32/562666132.db2.gz JYSTUCDGXTYSFV-UHFFFAOYSA-N 1 0 612.748 6.393 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000049918197 562694599 /nfs/dbraw/zinc/69/45/99/562694599.db2.gz PDRZEJQPKYJNPH-UHFFFAOYSA-N 1 0 569.633 5.991 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918253 562694632 /nfs/dbraw/zinc/69/46/32/562694632.db2.gz RUYRFDOAOQRHBD-UHFFFAOYSA-N 1 0 647.743 5.258 1 5 KKBFRO Cc1cc(OCCCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl ZINC000059721599 562702157 /nfs/dbraw/zinc/70/21/57/562702157.db2.gz MISXIRMBPSJRHF-UHFFFAOYSA-N 1 0 584.103 10.464 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064539481 562707588 /nfs/dbraw/zinc/70/75/88/562707588.db2.gz XEHKSPDBEPTVLK-UHFFFAOYSA-N 1 0 550.584 6.788 1 5 KKBFRO CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCCCCCC[NH3+])[C@@H]3C ZINC000066066187 562709318 /nfs/dbraw/zinc/70/93/18/562709318.db2.gz ODSUJCQODAFZIJ-HOFKKMOUSA-N 1 0 632.853 7.765 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4cccc5c4Sc4ccccc4S5)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000072148894 562729919 /nfs/dbraw/zinc/72/99/19/562729919.db2.gz JZFAHOPNLLCUIN-UHFFFAOYSA-N 1 0 638.740 8.250 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072176105 562731477 /nfs/dbraw/zinc/73/14/77/562731477.db2.gz LHQLXWLOIGQADE-UHFFFAOYSA-N 1 0 582.708 5.739 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1 ZINC000073169432 562734844 /nfs/dbraw/zinc/73/48/44/562734844.db2.gz FMOVWGDUYITLGZ-VWTNIKFJSA-N 1 0 506.692 5.457 1 5 KKBFRO CCN1CC[NH+](C[C@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164800 562741258 /nfs/dbraw/zinc/74/12/58/562741258.db2.gz MVSMBONLCYSHQL-QIKUIUABSA-N 1 0 736.859 5.018 1 5 KKBFRO CCN1CC[NH+](C[C@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164792 562741267 /nfs/dbraw/zinc/74/12/67/562741267.db2.gz MVSMBONLCYSHQL-FJQKOURKSA-N 1 0 736.859 5.018 1 5 KKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Br)cc1 ZINC000084687421 562748902 /nfs/dbraw/zinc/74/89/02/562748902.db2.gz MSJPZKHAAQGOCA-UHFFFAOYSA-N 1 0 522.454 7.737 1 5 KKBFRO CC[N+](CC)(CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)Cc1ccc(Cl)cc1 ZINC000095563273 562763921 /nfs/dbraw/zinc/76/39/21/562763921.db2.gz VIXVIRHYJPIXPC-PMERELPUSA-O 1 0 610.175 5.517 1 5 KKBFRO C[N@H+](CCCCCCCCNc1cc2nc(-c3ccccc3)nn3c4ccccc4c(c23)c1=O)Cc1ccccc1 ZINC000095571946 562769239 /nfs/dbraw/zinc/76/92/39/562769239.db2.gz ZXJPZQJNHXHSSU-UHFFFAOYSA-N 1 0 543.715 7.385 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=[NH+]\C1CCC(OC)CC1 ZINC000095573459 562769654 /nfs/dbraw/zinc/76/96/54/562769654.db2.gz MNTAMAOKEIDPII-DNGXXSEMSA-N 1 0 540.067 6.789 1 5 KKBFRO Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=[NH+]\C1CCOCC1 ZINC000095575893 562770502 /nfs/dbraw/zinc/77/05/02/562770502.db2.gz ZQWXRRIZXZRHJH-MDAYZVFASA-N 1 0 529.566 6.676 1 5 KKBFRO C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1 ZINC000095576372 562770601 /nfs/dbraw/zinc/77/06/01/562770601.db2.gz XUVALDKZKUYGFZ-UHFFFAOYSA-N 1 0 513.606 5.089 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095579099 562771440 /nfs/dbraw/zinc/77/14/40/562771440.db2.gz BNRNTKBDBJYMAU-MUGXBBEHSA-N 1 0 510.041 6.781 1 5 KKBFRO O=c1nc(SCc2ccc(F)cc2)n(Cc2ncc(C[N+]3(Cc4ccc(F)cc4)CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2 ZINC000095589705 562775077 /nfs/dbraw/zinc/77/50/77/562775077.db2.gz SQDPQNXQCBIZSE-UHFFFAOYSA-N 1 0 782.903 9.592 1 5 KKBFRO CC[NH+](CC)CCNc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2sc3ccccc3c(=O)c12 ZINC000101278249 562810174 /nfs/dbraw/zinc/81/01/74/562810174.db2.gz WSNOAACZSNSUKY-UHFFFAOYSA-N 1 0 550.593 5.342 1 5 KKBFRO O=[N+]([O-])c1cccc2c1nc1c(c2NCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)CCCC1 ZINC000103228733 562818037 /nfs/dbraw/zinc/81/80/37/562818037.db2.gz DMTOWVUOHDLGGK-UHFFFAOYSA-N 1 0 551.735 8.313 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103286214 562823835 /nfs/dbraw/zinc/82/38/35/562823835.db2.gz AYMBGUWKCGBISU-NDEPHWFRSA-N 1 0 567.086 5.042 1 5 KKBFRO O=C(NC1CC[NH+](C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000114328474 562827914 /nfs/dbraw/zinc/82/79/14/562827914.db2.gz IZPJDEVSLUINKO-UHFFFAOYSA-N 1 0 558.538 5.225 1 5 KKBFRO COc1ccc2[nH]c3c(c2c1)c(C)c1c(cc[nH+]c1NCCC[N@H+](C)CCCNc1ccc2nnn4c2c1c(=O)c1ccccc14)c3C ZINC000150630458 562848938 /nfs/dbraw/zinc/84/89/38/562848938.db2.gz CHAAUOYAMXYTLU-UHFFFAOYSA-N 1 0 638.776 6.878 1 5 KKBFRO Cc1ccc(S(=O)(=O)n2nc(N3CC[NH+](CCCCCOc4c(Br)cc(Br)cc4Oc4ccc(Br)cc4Br)CC3)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000150637936 562848976 /nfs/dbraw/zinc/84/89/76/562848976.db2.gz AHTVNNOIXFIZQH-UHFFFAOYSA-N 1 0 971.361 9.704 1 5 KKBFRO C[N@@H+]1CC[C@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000164456883 562849627 /nfs/dbraw/zinc/84/96/27/562849627.db2.gz PJEZHRAQILPAFD-XIFFEERXSA-N 1 0 847.866 8.715 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000165206464 562849862 /nfs/dbraw/zinc/84/98/62/562849862.db2.gz NQFYRHPUCJHAMA-UHFFFAOYSA-N 1 0 833.427 8.448 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Nc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165217181 562849888 /nfs/dbraw/zinc/84/98/88/562849888.db2.gz RZUZSCVQPYWUGI-UHFFFAOYSA-N 1 0 860.909 9.056 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000165229261 562849897 /nfs/dbraw/zinc/84/98/97/562849897.db2.gz YAGUDAARBDRLDQ-UHFFFAOYSA-N 1 0 845.438 8.590 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3)cc2[N+](=O)[O-])CC1 ZINC000165292088 562850083 /nfs/dbraw/zinc/85/00/83/562850083.db2.gz SDFDMUACMZSBJA-UHFFFAOYSA-N 1 0 845.438 8.590 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1 ZINC000165407329 562850220 /nfs/dbraw/zinc/85/02/20/562850220.db2.gz DBKAZDQBIPEOGV-UHFFFAOYSA-N 1 0 906.344 9.214 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(Br)c(Br)cc2c2cc(Br)ccc21 ZINC000169337779 562860178 /nfs/dbraw/zinc/86/01/78/562860178.db2.gz QFDQHCGPTFWSOK-XMMPIXPASA-N 1 0 586.206 8.216 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2cc(Br)ccc21 ZINC000169338457 562860249 /nfs/dbraw/zinc/86/02/49/562860249.db2.gz KMXKQCVUJUBVOG-DEOSSOPVSA-N 1 0 507.310 7.454 1 5 KKBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338414 562860253 /nfs/dbraw/zinc/86/02/53/562860253.db2.gz PFRGLNYKQINQSQ-SZNDQCEHSA-N 1 0 531.210 7.102 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc21 ZINC000169339482 562860397 /nfs/dbraw/zinc/86/03/97/562860397.db2.gz CPEWKYFCXDKCON-JOCHJYFZSA-N 1 0 507.310 7.454 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(F)cc2)CCCC1 ZINC000209477612 562876883 /nfs/dbraw/zinc/87/68/83/562876883.db2.gz UTNKRMYPLPPSIW-URLMMPGGSA-N 1 0 518.052 6.086 1 5 KKBFRO CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H](c2cccc3nonc32)C(C(=O)OC(C)C)=C(C)N1 ZINC000299848350 562890235 /nfs/dbraw/zinc/89/02/35/562890235.db2.gz MPZILEAILJCTEU-NDEPHWFRSA-O 1 0 555.740 5.779 1 5 KKBFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858187 562892374 /nfs/dbraw/zinc/89/23/74/562892374.db2.gz DHRJMWLGOZCTOM-MRUMMDIBSA-N 1 0 616.718 6.234 1 5 KKBFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858188 562892406 /nfs/dbraw/zinc/89/24/06/562892406.db2.gz DHRJMWLGOZCTOM-OJWOXQGASA-N 1 0 616.718 6.234 1 5 KKBFRO C[NH+](C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868123 562894997 /nfs/dbraw/zinc/89/49/97/562894997.db2.gz QXCGEAKTAPVTEY-YIRKGERQSA-N 1 0 576.653 5.310 1 5 KKBFRO C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 ZINC000042988510 717128467 /nfs/dbraw/zinc/12/84/67/717128467.db2.gz MWLALRQZBOOMRW-YMXZJCMISA-O 1 0 635.807 5.307 1 5 KKBFRO C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCCN6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071334867 717132948 /nfs/dbraw/zinc/13/29/48/717132948.db2.gz ILPBHDHHAZOYPC-VFLTWBSNSA-O 1 0 603.831 7.213 1 5 KKBFRO CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C ZINC000085599466 717137048 /nfs/dbraw/zinc/13/70/48/717137048.db2.gz JZEDITNLXJTBBV-VPJYUEKXSA-N 1 0 530.770 5.233 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095549898 717138746 /nfs/dbraw/zinc/13/87/46/717138746.db2.gz WLMGPHQRKOKRSV-UHFFFAOYSA-N 1 0 777.836 5.892 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253896525 717168995 /nfs/dbraw/zinc/16/89/95/717168995.db2.gz NMLLDSGALUOMAS-YLMXCMKJSA-O 1 0 642.560 5.167 1 5 KKBFRO C[N@+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 ZINC000261139895 717178946 /nfs/dbraw/zinc/17/89/46/717178946.db2.gz MWLALRQZBOOMRW-XSCFSVPRSA-O 1 0 635.807 5.307 1 5 KKBFRO COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 ZINC000003916458 561684998 /nfs/dbraw/zinc/68/49/98/561684998.db2.gz QRIXLLUVJNJDNV-UHFFFAOYSA-N 1 0 571.738 6.940 1 5 KKBFRO O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000003964945 561691461 /nfs/dbraw/zinc/69/14/61/561691461.db2.gz BDLIUAXYTCOMLC-IRPSRAIASA-N 1 0 720.069 7.813 1 5 KKBFRO COc1ccc(C[N@H+](C)Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000013603179 561721642 /nfs/dbraw/zinc/72/16/42/561721642.db2.gz CDIOUAPPWVXPJV-UHFFFAOYSA-N 1 0 507.590 5.995 1 5 KKBFRO CCCCNC(=O)Oc1cccc(C[N@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000013781340 561729492 /nfs/dbraw/zinc/72/94/92/561729492.db2.gz DEJGKDQNTHLAEV-UHFFFAOYSA-N 1 0 516.638 6.514 1 5 KKBFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307119 561754692 /nfs/dbraw/zinc/75/46/92/561754692.db2.gz NEKFFTDGRGZXKK-BVAGGSTKSA-N 1 0 592.496 5.554 3 5 aggregator KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 ZINC000026470951 561790517 /nfs/dbraw/zinc/79/05/17/561790517.db2.gz YHXKSWSHBCAQFR-PSXMRANNSA-N 1 0 662.787 8.224 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3ccc(F)cc3nc21)CCCNC(=O)c1cccc2cc3ccc(F)cc3nc21 ZINC000026471649 561790654 /nfs/dbraw/zinc/79/06/54/561790654.db2.gz LYLXXYDJVVMHNB-UHFFFAOYSA-N 1 0 591.662 6.239 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cccc(-c4ccccc4)c3nc21)CCCNC(=O)c1cccc2cc3cccc(-c4ccccc4)c3nc21 ZINC000026474397 561790826 /nfs/dbraw/zinc/79/08/26/561790826.db2.gz WYNRMGIDXSTSNT-UHFFFAOYSA-N 1 0 707.878 9.295 1 5 KKBFRO COc1ccc(C[N@H+](C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475976 561791036 /nfs/dbraw/zinc/79/10/36/561791036.db2.gz MRMTUZGXPMQFHW-VOTSOKGWSA-N 1 0 547.655 6.182 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487540 561792613 /nfs/dbraw/zinc/79/26/13/561792613.db2.gz NSRRLYRYZDGRGY-JGCGQSQUSA-N 1 0 598.700 6.477 1 5 KKBFRO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026490374 561793150 /nfs/dbraw/zinc/79/31/50/561793150.db2.gz ZCWJIRCDTQUXJH-UHFFFAOYSA-N 1 0 599.659 5.999 1 5 KKBFRO COc1cc(OC)c2[nH]c3c(C(=O)Nc4ccc(CC[N@H+](C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 ZINC000026493321 561793771 /nfs/dbraw/zinc/79/37/71/561793771.db2.gz PRMRHQJNNWQMNF-UHFFFAOYSA-N 1 0 581.669 5.643 1 5 KKBFRO CC(C)C1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1 ZINC000026638575 561806142 /nfs/dbraw/zinc/80/61/42/561806142.db2.gz OXDMFICMRHFYME-JGCGQSQUSA-N 1 0 649.836 6.176 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026642055 561806689 /nfs/dbraw/zinc/80/66/89/561806689.db2.gz YQTAOHSPORUWMC-OWTDGCFZSA-N 1 0 594.712 6.041 1 5 KKBFRO CC1=NC(=S)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC(C)C ZINC000026969351 561830294 /nfs/dbraw/zinc/83/02/94/561830294.db2.gz ARGBVTGOTDHPIJ-NPJIAGGLSA-N 1 0 552.653 5.693 1 5 KKBFRO CC1=NC(=S)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC(C)C ZINC000026969359 561830326 /nfs/dbraw/zinc/83/03/26/561830326.db2.gz ARGBVTGOTDHPIJ-IUKMQXEJSA-N 1 0 552.653 5.693 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 ZINC000027658002 561878289 /nfs/dbraw/zinc/87/82/89/561878289.db2.gz YFJYEVREPDGYRF-UHFFFAOYSA-N 1 0 631.689 6.266 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000027760417 561883921 /nfs/dbraw/zinc/88/39/21/561883921.db2.gz PFHXISHALSDKPN-DQEYMECFSA-N 1 0 574.486 6.177 1 5 KKBFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028122918 561904642 /nfs/dbraw/zinc/90/46/42/561904642.db2.gz IEDCJTYQQDVHAW-TUTZNEALSA-N 1 0 604.773 5.076 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529609 561934302 /nfs/dbraw/zinc/93/43/02/561934302.db2.gz PFTOPROBKUKIKJ-IVUOSGLUSA-N 1 0 531.696 7.407 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529613 561934334 /nfs/dbraw/zinc/93/43/34/561934334.db2.gz PFTOPROBKUKIKJ-ZADIWHOSSA-N 1 0 531.696 7.407 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529611 561934360 /nfs/dbraw/zinc/93/43/60/561934360.db2.gz PFTOPROBKUKIKJ-RHBXAEEVSA-N 1 0 531.696 7.407 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH+]3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563059 561935377 /nfs/dbraw/zinc/93/53/77/561935377.db2.gz RDOHASXHDLRQHK-CVYDZTKKSA-N 1 0 517.669 7.017 1 5 KKBFRO CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028759333 561957613 /nfs/dbraw/zinc/95/76/13/561957613.db2.gz YMSCVVXGMWMEMM-XIFFEERXSA-N 1 0 607.755 5.164 1 5 KKBFRO C[NH+](CCCNC(=O)c1cc(Cl)cc2nc3ccccc3nc21)CCCNC(=O)c1cc(Cl)cc2nc3ccccc3nc21 ZINC000028766861 561959837 /nfs/dbraw/zinc/95/98/37/561959837.db2.gz IDRRUTLTKVESND-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO CN(C[C@](C)(CC[N@@H+]1CC[C@@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152401 562067240 /nfs/dbraw/zinc/06/72/40/562067240.db2.gz VVBADJZHQGVACD-FLIPHLSNSA-N 1 0 620.772 5.296 1 5 KKBFRO Cc1onc(-c2c3ccccc3cc3ccccc32)c1C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)n(C)c1 ZINC000040392646 562073709 /nfs/dbraw/zinc/07/37/09/562073709.db2.gz NSXJJQSBYCBHHL-UHFFFAOYSA-N 1 0 509.610 5.229 1 5 KKBFRO Cc1onc(-c2c3ccccc3c(Cl)c3ccccc32)c1C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)n(C)c1 ZINC000044360902 562655688 /nfs/dbraw/zinc/65/56/88/562655688.db2.gz LSOMZULPWLNJAI-UHFFFAOYSA-N 1 0 544.055 5.882 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000049035574 562663554 /nfs/dbraw/zinc/66/35/54/562663554.db2.gz SVTPJKZZYJPYRV-UHFFFAOYSA-N 1 0 517.626 5.911 1 5 KKBFRO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@@H+](CCCCCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049784485 562683630 /nfs/dbraw/zinc/68/36/30/562683630.db2.gz YXRBOKWYDKWBAU-UHFFFAOYSA-N 1 0 534.465 6.384 1 5 KKBFRO CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H]([NH2+]Cc5ccc([N+](=O)[O-])cc5)C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1 ZINC000052955959 562695931 /nfs/dbraw/zinc/69/59/31/562695931.db2.gz VYLMMZXFYJCPRD-IZXZBOQHSA-N 1 0 592.821 7.361 1 5 KKBFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1 ZINC000053026053 562696135 /nfs/dbraw/zinc/69/61/35/562696135.db2.gz LSUOLDVCRALNRA-UHFFFAOYSA-N 1 0 605.917 6.037 1 5 KKBFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796508 562702341 /nfs/dbraw/zinc/70/23/41/562702341.db2.gz NEKFFTDGRGZXKK-ZEQKJWHPSA-N 1 0 592.496 5.554 3 5 aggregator KKBFRO COc1ccc2c(c[n+]3c(c2Cc2cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c2)-c2cc4c(cc2CC3)OCO4)c1OC ZINC000066157036 562713869 /nfs/dbraw/zinc/71/38/69/562713869.db2.gz BQKLEGRAAWUYBK-UHFFFAOYSA-N 1 0 586.624 6.744 1 5 KKBFRO CCC[N@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 ZINC000066251578 562714497 /nfs/dbraw/zinc/71/44/97/562714497.db2.gz GWSZOVRIINKFTA-YTMVLYRLSA-N 1 0 546.756 8.178 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OCCF)c5[nH]c34)cc1)CC2 ZINC000066251845 562714593 /nfs/dbraw/zinc/71/45/93/562714593.db2.gz RKLKIAJAJFYRQO-UHFFFAOYSA-N 1 0 595.671 5.900 1 5 KKBFRO CCCCC(O)(CCCC)[C@H](Cc1cn(CC)c2ccccc12)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000071331014 562719198 /nfs/dbraw/zinc/71/91/98/562719198.db2.gz YQXHWQQNDVQHTE-DHUJRADRSA-N 1 0 520.761 8.780 1 5 KKBFRO C[C@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)cc2)c2cc(N)c3ccccc3c21 ZINC000073224393 562736647 /nfs/dbraw/zinc/73/66/47/562736647.db2.gz QWNMGADVUKPBIT-WMJZSHNHSA-N 1 0 524.645 5.609 1 5 KKBFRO COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1 ZINC000082155995 562740625 /nfs/dbraw/zinc/74/06/25/562740625.db2.gz DEIAMSIAHMUOLE-UHFFFAOYSA-O 1 0 676.282 5.765 1 5 KKBFRO CCN1CC[NH+](C[C@@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165109 562741400 /nfs/dbraw/zinc/74/14/00/562741400.db2.gz QYWINVBBKSLXRA-AFPLUKJUSA-N 1 0 736.859 5.018 1 5 KKBFRO CCC1=C(C)C2=Cc3[nH]c(c(C)c3[C@@H](C)OCc3cccc(I)c3)C=C3N=C(C4=CC(=O)c5c(C)c([nH]c54)C=C1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000095548774 562759440 /nfs/dbraw/zinc/75/94/40/562759440.db2.gz DGLBLWLMXGLLNB-YBZFOXLFSA-N 1 0 782.723 9.542 1 5 KKBFRO C[N+](C)=c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3cc4c(cc3sc-2c1)N(C)CCC4(C)C ZINC000095562510 562763701 /nfs/dbraw/zinc/76/37/01/562763701.db2.gz JSKAIXJQBYQAQZ-UHFFFAOYSA-N 1 0 530.783 6.510 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095571657 562769175 /nfs/dbraw/zinc/76/91/75/562769175.db2.gz HCHMYXCGFDOJKR-KJFHWCLQSA-N 1 0 559.592 7.026 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnn32)cc1[N+](=O)[O-] ZINC000095584296 562773186 /nfs/dbraw/zinc/77/31/86/562773186.db2.gz YDPYFEODKAREKS-JGCGQSQUSA-N 1 0 827.437 7.000 1 5 KKBFRO CC(C)Oc1ccc2c(c1)n(Cc1ccccn1)c(C[N+]1(C)CCCC1)c2C(=O)NCc1ccc(F)c(F)c1 ZINC000096172173 562791286 /nfs/dbraw/zinc/79/12/86/562791286.db2.gz WAWQUQULXCGFME-UHFFFAOYSA-O 1 0 533.643 5.820 1 5 KKBFRO O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)C[NH+]3CCCCC3)c(Cc3ccccc3)cc2c1 ZINC000096907320 562799093 /nfs/dbraw/zinc/79/90/93/562799093.db2.gz ULLCZRZRMLOTFB-MHZLTWQESA-N 1 0 501.558 6.185 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccccn4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929809 562803122 /nfs/dbraw/zinc/80/31/22/562803122.db2.gz HICSSJZLWAJCNM-UHFFFAOYSA-N 1 0 618.737 6.235 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929812 562803151 /nfs/dbraw/zinc/80/31/51/562803151.db2.gz WCRJPANSYXCMAZ-UHFFFAOYSA-N 1 0 635.739 6.979 1 5 KKBFRO CCCCCC[C@]1(CCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1O ZINC000102229887 562812971 /nfs/dbraw/zinc/81/29/71/562812971.db2.gz NDHPWZHYIQASIG-HHHXNRCGSA-N 1 0 536.735 7.332 1 5 KKBFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765571 562825085 /nfs/dbraw/zinc/82/50/85/562825085.db2.gz NEKFFTDGRGZXKK-OZXSUGGESA-N 1 0 592.496 5.554 3 5 aggregator KKBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000114100395 562827713 /nfs/dbraw/zinc/82/77/13/562827713.db2.gz NPPMCXRCRKJKTJ-HXUWFJFHSA-N 1 0 520.001 5.055 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000165228512 562849910 /nfs/dbraw/zinc/84/99/10/562849910.db2.gz KXMPTEZIWZJEJF-UHFFFAOYSA-N 1 0 849.882 8.962 1 5 KKBFRO Cn1ccc2c1cccc2Oc1cc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)[N-]S(=O)(=O)c1ccc(NCCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000165241179 562849925 /nfs/dbraw/zinc/84/99/25/562849925.db2.gz IRXDZEBBPLUJNH-UHFFFAOYSA-N 1 0 836.415 8.004 1 5 KKBFRO Cc1cccc(Oc2cc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NC3CC[NH+](C)CC3)c([N+](=O)[O-])c2)c1 ZINC000165247074 562849927 /nfs/dbraw/zinc/84/99/27/562849927.db2.gz TXJZKVMXSRESBL-UHFFFAOYSA-N 1 0 841.475 8.760 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(Br)c(Br)cc2c2cc(Br)ccc21 ZINC000169337781 562860182 /nfs/dbraw/zinc/86/01/82/562860182.db2.gz QFDQHCGPTFWSOK-DEOSSOPVSA-N 1 0 586.206 8.216 1 5 KKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339305 562860375 /nfs/dbraw/zinc/86/03/75/562860375.db2.gz WZGLPPJGQFJEHX-QKKBWIMNSA-N 1 0 531.210 7.102 1 5 KKBFRO N[C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000253675972 562882753 /nfs/dbraw/zinc/88/27/53/562882753.db2.gz LGFIAHMCUPANBI-KUSTZVESSA-O 1 0 766.841 5.841 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182912 562903534 /nfs/dbraw/zinc/90/35/34/562903534.db2.gz AKPVGOXFKIVLEA-WRDUJJSFSA-O 1 0 516.702 5.287 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000065731464 717132666 /nfs/dbraw/zinc/13/26/66/717132666.db2.gz QRSSYNAUQYYMPH-YFVOGFIZSA-N 1 0 608.674 8.298 1 5 in-vitro KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000254136619 717170287 /nfs/dbraw/zinc/17/02/87/717170287.db2.gz TXAYFVDVTWJOOE-MQOSPXESSA-O 1 0 649.768 5.527 1 5 KKBFRO C/C=C1/C[N@+]2([O-])CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 ZINC000255249639 717171600 /nfs/dbraw/zinc/17/16/00/717171600.db2.gz NWYINGBEUFKIIL-HQSGOSTISA-N 1 0 665.855 5.198 1 5 KKBFRO C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9cc(OC)ccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)[N@H+]7C ZINC000255279942 717171752 /nfs/dbraw/zinc/17/17/52/717171752.db2.gz XBZCBOSPSDWMOG-LJYAVOCXSA-N 1 0 706.884 5.566 1 5 KKBFRO CCCCCC[C@H](C(=O)OC(C)(C)C)C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@@H]1COCc1ccccc1 ZINC000306121915 717181797 /nfs/dbraw/zinc/18/17/97/717181797.db2.gz NAHAMDXCAUHJPA-IWITZMJESA-N 1 0 517.731 6.099 2 5 KKBFRO CC[NH+](CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc6cc([N+](=O)[O-])ccc6[nH]5)ccc4[nH]3)ccc2[nH]1 ZINC000005939650 561700511 /nfs/dbraw/zinc/70/05/11/561700511.db2.gz PRFQKPYVMNLKAM-UHFFFAOYSA-N 1 0 620.670 5.615 1 5 KKBFRO C[C@]1(C[NH2+]Cc2ccccc2)C[C@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 ZINC000006040560 561702087 /nfs/dbraw/zinc/70/20/87/561702087.db2.gz UAOSXJFTICMPKG-LWKLBADKSA-N 1 0 563.698 6.555 1 5 KKBFRO C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1 ZINC000014951214 561745996 /nfs/dbraw/zinc/74/59/96/561745996.db2.gz YFYULXBYLCXBAP-UHFFFAOYSA-O 1 0 595.577 5.650 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5n(C)c34)cc2)cc1OC ZINC000026498998 561794889 /nfs/dbraw/zinc/79/48/89/561794889.db2.gz CGWQTLHTXFBCKH-UHFFFAOYSA-N 1 0 535.644 5.636 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cc(C(C)(C)C)ccc3nc21)CCCNC(=O)c1cccc2cc3cc(C(C)(C)C)ccc3nc21 ZINC000026402177 561788646 /nfs/dbraw/zinc/78/86/46/561788646.db2.gz WZDAJRXTTIFQFL-UHFFFAOYSA-N 1 0 667.898 8.556 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cccc(C(F)(F)F)c3nc21)CCCNC(=O)c1cccc2cc3cccc(C(F)(F)F)c3nc21 ZINC000026402391 561788798 /nfs/dbraw/zinc/78/87/98/561788798.db2.gz JIOXOEJPBJUABQ-UHFFFAOYSA-N 1 0 691.676 7.999 1 5 KKBFRO Cc1ccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6ccc(C)cc6nc54)c3nc2c1 ZINC000026471908 561790696 /nfs/dbraw/zinc/79/06/96/561790696.db2.gz FHXBKFIKLQSWGE-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC ZINC000026489234 561793070 /nfs/dbraw/zinc/79/30/70/561793070.db2.gz UMJQWLUQLOBZJR-UHFFFAOYSA-N 1 0 583.660 6.299 1 5 KKBFRO CCc1cc(OCCC[N@H+](C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 ZINC000026491516 561793408 /nfs/dbraw/zinc/79/34/08/561793408.db2.gz HNMZDGKLRKDGFQ-UHFFFAOYSA-N 1 0 597.687 6.553 1 5 KKBFRO C[N@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027183408 561842142 /nfs/dbraw/zinc/84/21/42/561842142.db2.gz XPNXWVWCCJFVPE-UHFFFAOYSA-N 1 0 639.684 6.185 1 5 KKBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCC[NH2+]CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027522328 561864401 /nfs/dbraw/zinc/86/44/01/561864401.db2.gz JYVZOVKWVWJHNV-UHFFFAOYSA-N 1 0 577.640 6.171 1 5 KKBFRO CN(CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O)CC[N@H+](C)CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520429 561863515 /nfs/dbraw/zinc/86/35/15/561863515.db2.gz VFZBASYBHQKISE-UHFFFAOYSA-N 1 0 634.736 6.055 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CCCN2CCOCC2)cc1 ZINC000027645308 561875692 /nfs/dbraw/zinc/87/56/92/561875692.db2.gz NHEIBPZLMDVOND-DNGXXSEMSA-N 1 0 558.513 6.804 1 5 KKBFRO CC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027652816 561876827 /nfs/dbraw/zinc/87/68/27/561876827.db2.gz OBMKGSYJGAFZRM-AWQADKOQSA-N 1 0 527.499 8.660 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738018 561882110 /nfs/dbraw/zinc/88/21/10/561882110.db2.gz KRVHJCNDOOSYMN-IZZNHLLZSA-N 1 0 542.057 5.584 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027739300 561882277 /nfs/dbraw/zinc/88/22/77/561882277.db2.gz UWLSILDTXDORJS-JWQCQUIFSA-N 1 0 556.040 5.224 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742426 561882614 /nfs/dbraw/zinc/88/26/14/561882614.db2.gz OUOHRLUFFWPQAV-LOSJGSFVSA-N 1 0 590.485 5.877 1 5 KKBFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CC[NH+](CCC4CCCCC4)CC3)cc21 ZINC000028246468 561910856 /nfs/dbraw/zinc/91/08/56/561910856.db2.gz GUVVPPSCTKKPQD-JLHYYAGUSA-N 1 0 544.696 5.985 1 5 KKBFRO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 ZINC000028342202 561914253 /nfs/dbraw/zinc/91/42/53/561914253.db2.gz RJEWWPFKTYWTSS-MGBGTMOVSA-N 1 0 607.755 5.293 1 5 KKBFRO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 ZINC000028342210 561914276 /nfs/dbraw/zinc/91/42/76/561914276.db2.gz RJEWWPFKTYWTSS-XIFFEERXSA-N 1 0 607.755 5.293 1 5 in-vivo KKBFRO CN(C[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000028362826 561917020 /nfs/dbraw/zinc/91/70/20/561917020.db2.gz SNTXTVGHMZISFV-QHCPKHFHSA-N 1 0 556.490 6.131 1 5 KKBFRO Cc1c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000028386221 561921056 /nfs/dbraw/zinc/92/10/56/561921056.db2.gz GWUBKTSOKMYJPQ-DEOSSOPVSA-N 1 0 590.612 5.120 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000028525242 561931230 /nfs/dbraw/zinc/93/12/30/561931230.db2.gz QGOSAVHTMUVXOO-KKLWWLSJSA-N 1 0 612.901 5.314 1 5 KKBFRO CCCC[NH2+]C[C@@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529190 561933691 /nfs/dbraw/zinc/93/36/91/561933691.db2.gz XDOIMIZZQWWCOC-GUZYMRFCSA-N 1 0 519.685 7.311 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CC[NH+](C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529119 561933753 /nfs/dbraw/zinc/93/37/53/561933753.db2.gz AZMYTHBVRWQUGM-RHBXAEEVSA-N 1 0 546.711 6.169 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH2+]C3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529269 561933915 /nfs/dbraw/zinc/93/39/15/561933915.db2.gz FVJRHPMFFOVSGB-WLFXDIPCSA-N 1 0 545.723 7.844 1 5 KKBFRO CCCC[NH2+]C[C@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529196 561933925 /nfs/dbraw/zinc/93/39/25/561933925.db2.gz XDOIMIZZQWWCOC-WJVKJDHCSA-N 1 0 519.685 7.311 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH2+]C3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529277 561933932 /nfs/dbraw/zinc/93/39/32/561933932.db2.gz FVJRHPMFFOVSGB-JOCIVYRRSA-N 1 0 545.723 7.844 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CC[NH+](Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529292 561933987 /nfs/dbraw/zinc/93/39/87/561933987.db2.gz YAWPPIAPUSJCAG-KKMSLZIYSA-N 1 0 622.809 7.739 1 5 KKBFRO [NH3+][C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028638895 561942470 /nfs/dbraw/zinc/94/24/70/561942470.db2.gz BKJASAVKMLVXAX-DKZDZWEYSA-N 1 0 600.631 6.246 1 5 KKBFRO CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(CC)N1 ZINC000028759175 561957424 /nfs/dbraw/zinc/95/74/24/561957424.db2.gz IJMJOPSALFMSMQ-OFHQKEQYSA-N 1 0 636.793 7.212 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028758160 561957192 /nfs/dbraw/zinc/95/71/92/561957192.db2.gz SZTNZABXFFPBMM-XSHDXORVSA-N 1 0 622.766 6.821 1 5 KKBFRO Cc1cccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4nc5c(C)cccc5nc43)nc12 ZINC000028766646 561959834 /nfs/dbraw/zinc/95/98/34/561959834.db2.gz ZOXUWIRMMVRDQC-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058342 561995288 /nfs/dbraw/zinc/99/52/88/561995288.db2.gz JHYYARRRADBDBB-HPXKMKHVSA-N 1 0 502.615 5.803 1 5 KKBFRO O=C(CCCCCCCCCCCCCCC[n+]1ccccc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000029132665 562003434 /nfs/dbraw/zinc/00/34/34/562003434.db2.gz RQFFBUFAWUCPCL-PQHLKRTFSA-O 1 0 528.714 5.554 1 5 KKBFRO Cc1ccc(Cl)c2nc3cccc(C(=O)NCCNCC[NH2+]CCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc54)c3nc12 ZINC000029211906 562005828 /nfs/dbraw/zinc/00/58/28/562005828.db2.gz SUGMRYLGIQPWTI-UHFFFAOYSA-N 1 0 655.590 5.142 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029327324 562013524 /nfs/dbraw/zinc/01/35/24/562013524.db2.gz BPUBHHAJFVYDJL-JDGMQSBCSA-O 1 0 663.710 7.082 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c3sc1cc(OC)ccc21 ZINC000029331201 562013874 /nfs/dbraw/zinc/01/38/74/562013874.db2.gz IFPGGVLFYBSQBF-UHFFFAOYSA-N 1 0 525.675 5.218 1 5 KKBFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000029336455 562014402 /nfs/dbraw/zinc/01/44/02/562014402.db2.gz QAPZBYUUJGFBQP-QPJCRATJSA-N 1 0 536.738 5.610 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1ccc(-c2ccccc2)c(Cl)c1 ZINC000029417352 562023101 /nfs/dbraw/zinc/02/31/01/562023101.db2.gz VDQDGNRGFYPXKV-IBGZPJMESA-N 1 0 538.431 7.400 1 5 KKBFRO O=[N+]([O-])c1ccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)cc1 ZINC000029552806 562031459 /nfs/dbraw/zinc/03/14/59/562031459.db2.gz UNOJOLJKLHRHKV-OUDZLNJNSA-N 1 0 549.627 5.003 1 5 KKBFRO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Sc2ccccc21 ZINC000040866581 562081441 /nfs/dbraw/zinc/08/14/41/562081441.db2.gz HSWFDFXDSSMRAL-UHFFFAOYSA-N 1 0 516.667 5.252 1 5 KKBFRO CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 ZINC000045484047 562662559 /nfs/dbraw/zinc/66/25/59/562662559.db2.gz ZTXGBIXSMSZDOC-UHFFFAOYSA-O 1 0 516.533 7.317 1 5 in-vitro KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049777299 562679875 /nfs/dbraw/zinc/67/98/75/562679875.db2.gz NRTNJADFJCRFNL-UHFFFAOYSA-N 1 0 544.692 7.296 1 5 KKBFRO C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCC[NH3+])[C@@H](CCC(=O)OC)[C@@H]3C ZINC000049841312 562688220 /nfs/dbraw/zinc/68/82/20/562688220.db2.gz UXCROWFLSMLALX-OFVILXPXSA-N 1 0 666.823 5.968 1 5 KKBFRO C[n+]1ccc(C=Cc2cc3[nH]c2c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1 ZINC000049933135 562694903 /nfs/dbraw/zinc/69/49/03/562694903.db2.gz XCMBQWRKANNLHC-UHFFFAOYSA-O 1 0 732.911 12.533 1 5 KKBFRO CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000067809102 562715589 /nfs/dbraw/zinc/71/55/89/562715589.db2.gz DMBXAIHFQXVVDB-WJOKGBTCSA-N 1 0 653.563 7.741 1 5 KKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4-c4ccc(-c5ccccc5)cc4)c3[n+](C)cc2c1OC ZINC000068244659 562716023 /nfs/dbraw/zinc/71/60/23/562716023.db2.gz LZNXLCWUWJBLND-UHFFFAOYSA-N 1 0 516.617 7.339 1 5 KKBFRO COc1cc2c(ccc3c4ccc5c(c4c[n+](C)c32)OCO5)c(-c2ccc(-c3ccccc3)cc2)c1OC ZINC000068244658 562716052 /nfs/dbraw/zinc/71/60/52/562716052.db2.gz KXKDATLKPQROHK-UHFFFAOYSA-N 1 0 500.574 7.051 1 5 KKBFRO CCN1CC[NH+](C[C@@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165101 562741335 /nfs/dbraw/zinc/74/13/35/562741335.db2.gz QYWINVBBKSLXRA-VBTAUBHQSA-N 1 0 736.859 5.018 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1 ZINC000082181801 562742018 /nfs/dbraw/zinc/74/20/18/562742018.db2.gz GMLJCVUARGWTCR-UHFFFAOYSA-N 1 0 676.687 5.408 1 5 KKBFRO CC/C(=C(/c1ccc(OCC[NH+](C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000084422561 562743052 /nfs/dbraw/zinc/74/30/52/562743052.db2.gz OFQJHBJQVMZGHX-ULIFNZDWSA-N 1 0 522.645 7.483 1 5 KKBFRO CCc1c(C)c2cc3nc(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=CCc1cc[n+](C)cc1 ZINC000084604734 562744316 /nfs/dbraw/zinc/74/43/16/562744316.db2.gz JKJQXZXTVUXVPP-FIPFOOKPSA-O 1 0 640.808 7.654 1 5 KKBFRO [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000084742208 562752232 /nfs/dbraw/zinc/75/22/32/562752232.db2.gz WVHFHFQUVFGDPV-SSRTYMPSSA-N 1 0 635.076 6.900 1 5 KKBFRO CC(C)(C)Nc1c(-c2c3ccccc3c(NCCCCCCCC[NH3+])c3ccccc32)nc2ccccn21 ZINC000095558752 562762554 /nfs/dbraw/zinc/76/25/54/562762554.db2.gz WXOAVJSAMFOXAE-UHFFFAOYSA-N 1 0 507.726 8.229 1 5 KKBFRO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=[NH+]\C2CCOCC2)cn1 ZINC000095572900 562769524 /nfs/dbraw/zinc/76/95/24/562769524.db2.gz CSVYNIKXCMLHRZ-MDAYZVFASA-N 1 0 529.566 6.676 1 5 KKBFRO COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC ZINC000095573138 562769590 /nfs/dbraw/zinc/76/95/90/562769590.db2.gz YVSMMLBCZIVTSL-UHFFFAOYSA-N 1 0 516.617 7.409 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2cccc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnc32)cc1[N+](=O)[O-] ZINC000095585111 562773483 /nfs/dbraw/zinc/77/34/83/562773483.db2.gz RXZGYLFNFCMLQP-PSXMRANNSA-N 1 0 836.484 9.111 1 5 KKBFRO C[N+](C)(Cc1nnc(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(F)cc1 ZINC000095587634 562774376 /nfs/dbraw/zinc/77/43/76/562774376.db2.gz MPSUDBYIGQETCY-UHFFFAOYSA-N 1 0 757.853 8.453 1 5 KKBFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)C=C[C@@](OC(=O)c7cccc8cc9ccccc9cc87)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000095616253 562787851 /nfs/dbraw/zinc/78/78/51/562787851.db2.gz WRZZBBIEQQEFQJ-CBNHCOALSA-N 1 0 743.897 6.458 1 5 KKBFRO COc1cc(OC(=O)[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000102167332 562812828 /nfs/dbraw/zinc/81/28/28/562812828.db2.gz MRXGJIZZXAOMMW-DWZQVCMKSA-N 1 0 625.762 7.579 1 5 KKBFRO CCN(CC)C(=O)[C@H]1CCCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103203479 562816275 /nfs/dbraw/zinc/81/62/75/562816275.db2.gz OAYSJFKRZQXYJT-XMMPIXPASA-N 1 0 543.502 6.004 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103281980 562823634 /nfs/dbraw/zinc/82/36/34/562823634.db2.gz QLEBWGUVVZDUGF-UMSFTDKQSA-N 1 0 622.766 5.981 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] ZINC000150339772 562843147 /nfs/dbraw/zinc/84/31/47/562843147.db2.gz IXACTXFUQMBZJI-MGBGTMOVSA-N 1 0 874.511 7.189 1 5 in-vitro KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150534455 562843897 /nfs/dbraw/zinc/84/38/97/562843897.db2.gz VZLURBNPWODETA-PGUFJCEWSA-N 1 0 846.998 8.246 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c(C)c(-c2ccc(C)cc2C)nc2c3ccccc3c(Cl)cc21 ZINC000169333934 562859387 /nfs/dbraw/zinc/85/93/87/562859387.db2.gz XSZKEJCWPBDRJK-GDLZYMKVSA-N 1 0 503.130 8.569 1 5 KKBFRO CCCCCC[NH+](CCCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339362 562860389 /nfs/dbraw/zinc/86/03/89/562860389.db2.gz WZFASNWQAVLOFT-NDEPHWFRSA-N 1 0 563.418 9.014 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccccc2)CCCC1 ZINC000209477318 562876864 /nfs/dbraw/zinc/87/68/64/562876864.db2.gz JJEKUKMUVMYLJN-URLMMPGGSA-N 1 0 500.062 5.947 1 5 KKBFRO C[NH+](C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868122 562894981 /nfs/dbraw/zinc/89/49/81/562894981.db2.gz QXCGEAKTAPVTEY-RXGYLRSASA-N 1 0 576.653 5.310 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000299868003 562895007 /nfs/dbraw/zinc/89/50/07/562895007.db2.gz ZCZTWAKGRMWSEI-XIFFEERXSA-N 1 0 608.739 5.591 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183010 562903555 /nfs/dbraw/zinc/90/35/55/562903555.db2.gz IGOLICYRRBXJAC-WRDUJJSFSA-O 1 0 516.702 5.287 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183114 562903576 /nfs/dbraw/zinc/90/35/76/562903576.db2.gz MRDMZRJKFOWUTI-TYCLRHCUSA-O 1 0 508.704 5.040 1 5 KKBFRO O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1 ZINC000653802180 562913494 /nfs/dbraw/zinc/91/34/94/562913494.db2.gz FHZIKJFGQCKXSQ-UHFFFAOYSA-N 1 0 558.560 6.669 1 5 KKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(Br)c3)(CC1)CC2 ZINC000042889830 717128046 /nfs/dbraw/zinc/12/80/46/717128046.db2.gz YSGLRVMBZCLWLI-UHFFFAOYSA-N 1 0 507.492 5.903 1 5 KKBFRO C/C=C1/C[N@+]2([O-])CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4cc(OC)ccc4n3C)C[C@@H]2[N@H+]1C ZINC000255222592 717171715 /nfs/dbraw/zinc/17/17/15/717171715.db2.gz KGWJLSSPCMIMGI-OGJSBMQUSA-N 1 0 688.869 6.142 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000003970927 561691698 /nfs/dbraw/zinc/69/16/98/561691698.db2.gz SFAVZTHAIYYBKR-VSJLXWSYSA-N 1 0 626.928 5.705 1 5 in-vivo KKBFRO C[N@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)Nc2ccccc2)c1 ZINC000013781326 561729277 /nfs/dbraw/zinc/72/92/77/561729277.db2.gz JLIDJRGQAIERBG-UHFFFAOYSA-N 1 0 508.574 6.458 1 5 KKBFRO O=C(CCC[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 ZINC000013820093 561732601 /nfs/dbraw/zinc/73/26/01/561732601.db2.gz DDYVQERITORIJH-ZLZBJJAKSA-N 1 0 522.715 5.262 1 5 KKBFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864708 561735259 /nfs/dbraw/zinc/73/52/59/561735259.db2.gz XRFFIVNZOJUHBC-UHFFFAOYSA-N 1 0 530.665 6.906 1 5 KKBFRO Cc1cc2cc3ccccc3nc2c(C(=O)NCCC[NH+](C)CCCNC(=O)c2cc(C)cc3cc4ccccc4nc32)c1 ZINC000026404566 561789651 /nfs/dbraw/zinc/78/96/51/561789651.db2.gz QTSYNXQRTWPHNQ-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC ZINC000026479937 561791578 /nfs/dbraw/zinc/79/15/78/561791578.db2.gz JNCBZRYFHPALCW-UHFFFAOYSA-N 1 0 551.643 5.634 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC ZINC000026487290 561792621 /nfs/dbraw/zinc/79/26/21/561792621.db2.gz ZLPXBISRUBFACK-UHFFFAOYSA-N 1 0 568.695 6.238 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccccc1NC(=O)c1cccc3c(=O)c4cccc(OC)c4[nH]c13)CC2 ZINC000026492007 561793521 /nfs/dbraw/zinc/79/35/21/561793521.db2.gz DSDAYTSUDNBYCX-UHFFFAOYSA-N 1 0 563.654 5.560 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC ZINC000026493628 561793872 /nfs/dbraw/zinc/79/38/72/561793872.db2.gz CBWZBPIGINMFPR-UHFFFAOYSA-N 1 0 552.627 5.769 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])c(OC)c1 ZINC000026579130 561804157 /nfs/dbraw/zinc/80/41/57/561804157.db2.gz BTYBILKFYYEYRM-XSHDXORVSA-N 1 0 638.765 6.440 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026579266 561804334 /nfs/dbraw/zinc/80/43/34/561804334.db2.gz AHCOOGMIZVMEKD-XSHDXORVSA-N 1 0 622.766 6.774 1 5 KKBFRO C[N+](C)(C)c1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1 ZINC000026998226 561833711 /nfs/dbraw/zinc/83/37/11/561833711.db2.gz PVHCYCHLRADHFA-UHFFFAOYSA-N 1 0 513.702 7.615 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CC2CCCCC2)cc1 ZINC000027649362 561876255 /nfs/dbraw/zinc/87/62/55/561876255.db2.gz AYNPTEAGAOJOLD-DNGXXSEMSA-N 1 0 527.499 8.662 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742589 561882611 /nfs/dbraw/zinc/88/26/11/561882611.db2.gz SBFZQSOXHKJLJS-LOSJGSFVSA-N 1 0 574.486 6.177 1 5 KKBFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000027880184 561889066 /nfs/dbraw/zinc/88/90/66/561889066.db2.gz XRNDYXUMMAKXSQ-RVISDSAJSA-N 1 0 546.857 7.618 1 5 KKBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@H+](Cc3ccccc3)C(C)(C)C)c(=O)c2cc1OC)OCO5 ZINC000028521230 561929320 /nfs/dbraw/zinc/92/93/20/561929320.db2.gz JXLPQNBZAHZTEV-UHFFFAOYSA-N 1 0 539.632 5.750 1 5 KKBFRO CC[NH+](CC)C[C@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529454 561934211 /nfs/dbraw/zinc/93/42/11/561934211.db2.gz TVNPJKSUPYBRDK-WJVKJDHCSA-N 1 0 519.685 7.263 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH+]3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028563055 561935358 /nfs/dbraw/zinc/93/53/58/561935358.db2.gz RDOHASXHDLRQHK-WJVKJDHCSA-N 1 0 517.669 7.017 1 5 KKBFRO O=C(OCCCN1CC[NH+](CCCOC(=O)c2c3ccccc3cc3ccccc32)CC1)c1c2ccccc2cc2ccccc21 ZINC000028637380 561941697 /nfs/dbraw/zinc/94/16/97/561941697.db2.gz BYMWRZOQDHSTJL-UHFFFAOYSA-N 1 0 610.754 7.711 1 5 KKBFRO CSCC[C@H]([NH3+])C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028638419 561942210 /nfs/dbraw/zinc/94/22/10/561942210.db2.gz SNWZKDXHMGQTCJ-KWAUPFKJSA-N 1 0 584.654 5.757 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCCCC[N@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639242 561942555 /nfs/dbraw/zinc/94/25/55/561942555.db2.gz MNOJZZYREYUSNS-FMQUCBEESA-N 1 0 627.778 7.705 1 5 KKBFRO COc1ccc([C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709342 561950681 /nfs/dbraw/zinc/95/06/81/561950681.db2.gz DLBLNSNJKLOGKW-PGUFJCEWSA-N 1 0 501.670 8.047 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3cccc(F)c3nc21)CCCNC(=O)c1cccc2nc3cccc(F)c3nc21 ZINC000028766853 561959807 /nfs/dbraw/zinc/95/98/07/561959807.db2.gz MWSAQBSQHGNWIJ-UHFFFAOYSA-N 1 0 593.638 5.029 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3c(Cl)cccc3nc21)CCCNC(=O)c1cccc2nc3c(Cl)cccc3nc21 ZINC000028766677 561959854 /nfs/dbraw/zinc/95/98/54/561959854.db2.gz MXTDPJAFFVWDIJ-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO Cc1cccc2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000028767191 561959962 /nfs/dbraw/zinc/95/99/62/561959962.db2.gz LABIOTOTDTUUOR-UHFFFAOYSA-N 1 0 585.712 5.368 1 5 KKBFRO COc1cc(C(=O)OC2CCC([N@H+](C)C3CCC(OC(=O)c4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000028967100 561985239 /nfs/dbraw/zinc/98/52/39/561985239.db2.gz VWANBLJLTNWLTK-UHFFFAOYSA-N 1 0 625.762 7.587 1 5 KKBFRO C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000029042963 561991792 /nfs/dbraw/zinc/99/17/92/561991792.db2.gz ZGTHDDFDSOWJNW-UHFFFAOYSA-N 1 0 549.779 6.181 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058982 561995446 /nfs/dbraw/zinc/99/54/46/561995446.db2.gz SMSZVCCFMNFKFZ-BFWSTZJASA-N 1 0 545.684 5.392 1 5 KKBFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCOC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000029336407 562014407 /nfs/dbraw/zinc/01/44/07/562014407.db2.gz SFULXVTXTCFDGO-ULZXUJSDSA-N 1 0 501.667 6.488 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029415591 562022793 /nfs/dbraw/zinc/02/27/93/562022793.db2.gz YLXXHAUECSGZRB-OAHLLOKOSA-N 1 0 563.882 7.118 1 5 KKBFRO C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1 ZINC000038154946 562067991 /nfs/dbraw/zinc/06/79/91/562067991.db2.gz VZYGVCXPARHAQA-UHFFFAOYSA-O 1 0 564.794 7.458 1 5 KKBFRO CCc1c2ccc(OC)c(OCc3cc([N+](=O)[O-])ccc3OC)c2c[n+]2c1-c1cc(OC)c(OC)cc1CC2 ZINC000044430449 562657532 /nfs/dbraw/zinc/65/75/32/562657532.db2.gz SPXBTCHZKWZFJN-UHFFFAOYSA-N 1 0 531.585 5.434 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049605978 562666498 /nfs/dbraw/zinc/66/64/98/562666498.db2.gz CAMWFLSCCUYLDJ-UHFFFAOYSA-N 1 0 689.824 6.428 1 5 KKBFRO O=C(NCCCC[NH+]1CCC(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000049626462 562667197 /nfs/dbraw/zinc/66/71/97/562667197.db2.gz ZWPIVIQSJDXPMO-UHFFFAOYSA-N 1 0 535.044 5.890 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4cncc5ccccc54)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064539480 562707590 /nfs/dbraw/zinc/70/75/90/562707590.db2.gz IUWXWNIXVWRNLI-UHFFFAOYSA-N 1 0 551.572 6.183 1 5 KKBFRO CCCCC(O)(CCCC)[C@H](Cc1cn(C)c2ccccc12)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000071296457 562717558 /nfs/dbraw/zinc/71/75/58/562717558.db2.gz JNTOQUWSIHUUFU-UMSFTDKQSA-N 1 0 506.734 8.297 1 5 KKBFRO C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072175746 562731397 /nfs/dbraw/zinc/73/13/97/562731397.db2.gz WURCQFRYGOBDOE-UHFFFAOYSA-N 1 0 622.651 6.439 1 5 KKBFRO O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCC[C@@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000072181600 562732746 /nfs/dbraw/zinc/73/27/46/562732746.db2.gz TUCRBZFQQYUTBP-HHHXNRCGSA-N 1 0 618.823 7.333 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000073165926 562734437 /nfs/dbraw/zinc/73/44/37/562734437.db2.gz YXJHGLMJLQLKDJ-WVOWOTBHSA-N 1 0 517.759 6.387 1 5 KKBFRO CC(C)([NH2+][C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000073220606 562736261 /nfs/dbraw/zinc/73/62/61/562736261.db2.gz IKVCHAXHNNREHP-DMTNHVFBSA-N 1 0 568.143 5.831 1 5 KKBFRO C[C@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc(S(C)(=O)=O)n3C)cc2)c2cc(N)c3ccccc3c21 ZINC000073224675 562736744 /nfs/dbraw/zinc/73/67/44/562736744.db2.gz KIXQZNYPRUSQOS-FDGLKFFFSA-N 1 0 557.740 5.104 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000084652157 562746464 /nfs/dbraw/zinc/74/64/64/562746464.db2.gz BIWGLWXGEPTCNE-UHFFFAOYSA-N 1 0 516.638 6.516 1 5 KKBFRO CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc32)C(C)(C)CCN4C)s1 ZINC000095563969 562764109 /nfs/dbraw/zinc/76/41/09/562764109.db2.gz KEHCCWYVEGNTNI-UHFFFAOYSA-N 1 0 534.840 6.901 1 5 KKBFRO CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C=C4C3=NC(=Cc4[nH]c(c([C@@H](C)OCc5cccc(I)c5)c4C)C=C([NH2+]2)[C@@H]1C)C(C)=C3CCC(=O)OC ZINC000095565754 562764730 /nfs/dbraw/zinc/76/47/30/562764730.db2.gz HZKMOZHLDUXZFR-ZJSFPPFMSA-N 1 0 782.723 9.542 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=[NH+]\C1CCC(OC)CC1 ZINC000095574003 562769830 /nfs/dbraw/zinc/76/98/30/562769830.db2.gz PQARGHAQWJZFDN-DNGXXSEMSA-N 1 0 523.612 6.275 1 5 KKBFRO FC(F)(F)c1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/C4CCOCC4)cc2-3)cc1 ZINC000095577034 562770846 /nfs/dbraw/zinc/77/08/46/562770846.db2.gz UUERVNKVRRGQQL-YQCHCMBFSA-N 1 0 515.539 6.367 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 ZINC000095578630 562771310 /nfs/dbraw/zinc/77/13/10/562771310.db2.gz JILGIBGANUTVKA-CDSHQWRTSA-N 1 0 524.068 7.089 1 5 KKBFRO O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)cc1Cl ZINC000095580968 562772062 /nfs/dbraw/zinc/77/20/62/562772062.db2.gz PAVZXUAHPYCACY-UHFFFAOYSA-N 1 0 511.966 5.326 1 5 KKBFRO CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095609720 562783953 /nfs/dbraw/zinc/78/39/53/562783953.db2.gz NWWWPZAAFHQJNV-RFAGPKTGSA-N 1 0 745.911 5.082 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611955 562785180 /nfs/dbraw/zinc/78/51/80/562785180.db2.gz RZJSTKKJVDYIOA-AJLJLUONSA-N 1 0 774.824 8.126 1 5 KKBFRO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000100376300 562806890 /nfs/dbraw/zinc/80/68/90/562806890.db2.gz WOQIDNWTQOYDLF-BJKOFHAPSA-N 1 0 604.686 5.489 1 5 in-man KKBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2sc3ccccc3c(=O)c12 ZINC000100895634 562808492 /nfs/dbraw/zinc/80/84/92/562808492.db2.gz RZFRKWIBZVCOMW-UHFFFAOYSA-N 1 0 564.560 5.954 1 5 KKBFRO CCCCCC[C@@]1(CCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1O ZINC000102229885 562812965 /nfs/dbraw/zinc/81/29/65/562812965.db2.gz NDHPWZHYIQASIG-MHZLTWQESA-N 1 0 536.735 7.332 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103284298 562823764 /nfs/dbraw/zinc/82/37/64/562823764.db2.gz ABXPWBXTSHZRFJ-JGCGQSQUSA-N 1 0 594.712 5.201 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(CO)c2)cc1[N+](=O)[O-] ZINC000165385739 562850178 /nfs/dbraw/zinc/85/01/78/562850178.db2.gz AASZRDONUNTKBP-UHFFFAOYSA-N 1 0 813.377 7.004 1 5 KKBFRO C[N+](C)(CCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 ZINC000169318413 562856085 /nfs/dbraw/zinc/85/60/85/562856085.db2.gz FWYXAOPPSSQPKT-UHFFFAOYSA-N 1 0 561.914 5.985 1 5 KKBFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338413 562860270 /nfs/dbraw/zinc/86/02/70/562860270.db2.gz PFRGLNYKQINQSQ-LHSJRXKWSA-N 1 0 531.210 7.102 1 5 KKBFRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169338954 562860350 /nfs/dbraw/zinc/86/03/50/562860350.db2.gz WRMMKCNFFZOEIS-AREMUKBSSA-N 1 0 535.364 8.234 1 5 KKBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc21 ZINC000169337863 562860163 /nfs/dbraw/zinc/86/01/63/562860163.db2.gz CLWVBHOONGBPQC-XCLFUZPHSA-N 1 0 510.305 7.903 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338972 562860334 /nfs/dbraw/zinc/86/03/34/562860334.db2.gz SDNWOEXPDRLNKY-XMMPIXPASA-N 1 0 543.411 7.552 1 5 KKBFRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169339307 562860380 /nfs/dbraw/zinc/86/03/80/562860380.db2.gz WZGLPPJGQFJEHX-LHSJRXKWSA-N 1 0 531.210 7.102 1 5 KKBFRO COc1ccc(C[N+]2(C[C@@H]3c4ccccc4CCN3C(=O)[C@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 ZINC000209477762 562876866 /nfs/dbraw/zinc/87/68/66/562876866.db2.gz YHJATQTXAMPPPC-XZWHSSHBSA-N 1 0 530.088 5.955 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(F)cc2)CCCC1 ZINC000209477543 562876882 /nfs/dbraw/zinc/87/68/82/562876882.db2.gz UTNKRMYPLPPSIW-FQLXRVMXSA-N 1 0 518.052 6.086 1 5 KKBFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858190 562892379 /nfs/dbraw/zinc/89/23/79/562892379.db2.gz DHRJMWLGOZCTOM-ZVZYGMPWSA-N 1 0 616.718 6.234 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000299868002 562895002 /nfs/dbraw/zinc/89/50/02/562895002.db2.gz ZCZTWAKGRMWSEI-MGBGTMOVSA-N 1 0 608.739 5.591 1 5 KKBFRO Cn1ccc(=[NH+]c2ccc(NC(=O)c3ccc(N=c4ccn(C)c5cc([N+](=O)[O-])ccc54)cc3)cc2)cc1 ZINC000377848880 562896443 /nfs/dbraw/zinc/89/64/43/562896443.db2.gz DYGAJISPDRGPCC-UHFFFAOYSA-N 1 0 504.550 5.142 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183016 562903514 /nfs/dbraw/zinc/90/35/14/562903514.db2.gz JYDSUQVEIACYOY-FPQPTYHCSA-O 1 0 537.120 5.632 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473182994 562903529 /nfs/dbraw/zinc/90/35/29/562903529.db2.gz FSWJTBGGRGOWRE-JYNHGTGJSA-O 1 0 558.764 6.193 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183050 562903562 /nfs/dbraw/zinc/90/35/62/562903562.db2.gz KWZRUAOZLXOJFF-QZBYQGTQSA-O 1 0 516.702 5.287 1 5 KKBFRO COc1ccc(COC[C@H]2C[C@]34CC[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3[N@+](C)(CC3CC3)CC[C@]624)cc1 ZINC000473183233 562903580 /nfs/dbraw/zinc/90/35/80/562903580.db2.gz RACAYAPCAUMASR-SYQUVILQSA-N 1 0 546.728 5.290 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(Cl)cc2)CCCC1 ZINC000653816968 562913986 /nfs/dbraw/zinc/91/39/86/562913986.db2.gz HVTTYAQNBGUASI-VMPREFPWSA-N 1 0 534.507 6.600 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000065731455 717132517 /nfs/dbraw/zinc/13/25/17/717132517.db2.gz QRSSYNAUQYYMPH-OBQPXNRZSA-N 1 0 608.674 8.298 1 5 in-vitro KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714257 717156952 /nfs/dbraw/zinc/15/69/52/717156952.db2.gz YSIRHAOVEBLRHG-ZCYQVOJMSA-N 1 0 525.632 5.917 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714259 717157014 /nfs/dbraw/zinc/15/70/14/717157014.db2.gz USXQLGYBNCFVLQ-CQTOTRCISA-N 1 0 637.848 9.038 1 5 KKBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714282 717157073 /nfs/dbraw/zinc/15/70/73/717157073.db2.gz UKISAADYUGUMGQ-XNMGPUDCSA-N 1 0 553.686 6.697 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000085772793 553686558 /nfs/dbraw/zinc/68/65/58/553686558.db2.gz XOKSQIGOCSEXEF-HMRFYLJESA-N 1 0 638.761 7.175 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c(Br)c2cc(Br)ccc2c2ccc(Br)cc21 ZINC000001559797 561677648 /nfs/dbraw/zinc/67/76/48/561677648.db2.gz JGQMOHXKQWLXDT-JOCHJYFZSA-N 1 0 586.206 8.216 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934443 561688217 /nfs/dbraw/zinc/68/82/17/561688217.db2.gz UWLSILDTXDORJS-RPBOFIJWSA-N 1 0 556.040 5.224 1 5 KKBFRO CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 ZINC000003979250 561692216 /nfs/dbraw/zinc/69/22/16/561692216.db2.gz LORXDFUUPMPXDF-UHFFFAOYSA-O 1 0 619.462 7.925 1 5 KKBFRO Cc1cc(NCCCC[NH2+]CCCNc2cc(C)nc3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc2n1 ZINC000005373229 561695854 /nfs/dbraw/zinc/69/58/54/561695854.db2.gz ATGAXQWZPLBATE-UHFFFAOYSA-N 1 0 517.590 5.500 1 5 KKBFRO COc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4nc5ccccc5nc43)cc2)cc1OC ZINC000013603144 561721612 /nfs/dbraw/zinc/72/16/12/561721612.db2.gz BEZUGFNZJAOBJX-UHFFFAOYSA-N 1 0 522.605 5.563 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)ccc1n2C ZINC000026296676 561781596 /nfs/dbraw/zinc/78/15/96/561781596.db2.gz XRRGJRWLSGDQHP-UHFFFAOYSA-N 1 0 636.689 7.400 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N(C)c3ccccc3)ccc1n2C ZINC000026276153 561778318 /nfs/dbraw/zinc/77/83/18/561778318.db2.gz ABLGANNHQYLVBY-UHFFFAOYSA-N 1 0 509.610 5.115 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC[C@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026289129 561780156 /nfs/dbraw/zinc/78/01/56/561780156.db2.gz VWXZMCCBPAHIRF-RCZVLFRGSA-N 1 0 506.650 5.662 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cccc(Cl)c3nc21)CCCNC(=O)c1cccc2cc3cccc(Cl)c3nc21 ZINC000026400924 561788381 /nfs/dbraw/zinc/78/83/81/561788381.db2.gz YXYJKDLWEKYZND-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO COc1cccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6cccc(OC)c6nc54)c3nc21 ZINC000026467320 561789964 /nfs/dbraw/zinc/78/99/64/561789964.db2.gz YHPVTNHFFKGLFE-UHFFFAOYSA-N 1 0 615.734 5.978 1 5 KKBFRO CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000026474096 561790793 /nfs/dbraw/zinc/79/07/93/561790793.db2.gz WAVBRYFJXCNMAJ-JGCGQSQUSA-N 1 0 641.124 7.376 1 5 KKBFRO CCOC(=O)C1=C(COCC[N@H+](Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000026478930 561791444 /nfs/dbraw/zinc/79/14/44/561791444.db2.gz YLSZATVILXMDME-WJOKGBTCSA-N 1 0 669.562 6.979 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000026483186 561792012 /nfs/dbraw/zinc/79/20/12/561792012.db2.gz DLWIITOABJLWFP-UHFFFAOYSA-N 1 0 551.643 5.634 1 5 KKBFRO CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000026484103 561792144 /nfs/dbraw/zinc/79/21/44/561792144.db2.gz DMBXAIHFQXVVDB-HKBQPEDESA-N 1 0 653.563 7.741 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 ZINC000026484763 561792218 /nfs/dbraw/zinc/79/22/18/561792218.db2.gz NIHLNHYHDNICJK-PGUFJCEWSA-N 1 0 663.775 7.087 1 5 KKBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](CCCc1ccccc1)Cc1ccccc1 ZINC000026487156 561792509 /nfs/dbraw/zinc/79/25/09/561792509.db2.gz BEUHMPXBMIGEPN-UMSFTDKQSA-N 1 0 624.738 6.869 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026488058 561792766 /nfs/dbraw/zinc/79/27/66/561792766.db2.gz QYWRMIXNITVJOH-WJOKGBTCSA-N 1 0 584.673 6.435 1 5 KKBFRO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026497286 561794535 /nfs/dbraw/zinc/79/45/35/561794535.db2.gz JXZRRBRNULIVBJ-UHFFFAOYSA-N 1 0 569.633 5.773 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000026637703 561806124 /nfs/dbraw/zinc/80/61/24/561806124.db2.gz XETGFITVYCWVGB-SYWZTQOGSA-N 1 0 567.086 5.882 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026640264 561806495 /nfs/dbraw/zinc/80/64/95/561806495.db2.gz KADUIVAIJUZKJS-SYWZTQOGSA-N 1 0 532.641 5.229 1 5 KKBFRO CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1 ZINC000026735760 561817402 /nfs/dbraw/zinc/81/74/02/561817402.db2.gz CPNQDPLKZHXMSB-PGUFJCEWSA-N 1 0 679.862 6.090 1 5 KKBFRO COc1cc2c3c(cc4cc(OC)c(OCc5ccccc5)c(OC)c4c3c1)N(CCC[NH+](C)C)C2=O ZINC000027102718 561839257 /nfs/dbraw/zinc/83/92/57/561839257.db2.gz FFQYOVYHDDCRTG-UHFFFAOYSA-N 1 0 500.595 5.510 1 5 KKBFRO CCCCCCO[C@@H](C)c1c(C)c2cc3[nH+]c(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027555638 561869444 /nfs/dbraw/zinc/86/94/44/561869444.db2.gz NKJNKAMMBIXDCY-RKFFQCQJSA-N 1 0 684.878 7.674 1 5 KKBFRO C[C@@H](C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)N(C)C ZINC000027639267 561874897 /nfs/dbraw/zinc/87/48/97/561874897.db2.gz OAASKINNJUWLMI-RGVWWLMMSA-N 1 0 516.476 7.032 1 5 KKBFRO C[C@H](C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)N(C)C ZINC000027639272 561874941 /nfs/dbraw/zinc/87/49/41/561874941.db2.gz OAASKINNJUWLMI-UQVNNWKDSA-N 1 0 516.476 7.032 1 5 KKBFRO CC[C@H](CO)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639344 561874969 /nfs/dbraw/zinc/87/49/69/561874969.db2.gz LOFIVSICKDEZAK-IRTIJUCQSA-N 1 0 503.433 6.852 1 5 KKBFRO CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=[NH+]\CC(C)C)cc1 ZINC000027643675 561875536 /nfs/dbraw/zinc/87/55/36/561875536.db2.gz DCXGBUAFZFXRFX-PJJLUWSFSA-N 1 0 506.650 7.228 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CCN2CCCCC2)cc1 ZINC000027651167 561876650 /nfs/dbraw/zinc/87/66/50/561876650.db2.gz GMESOLVUIGLPDE-DNGXXSEMSA-N 1 0 542.514 7.567 1 5 KKBFRO Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736895 561881988 /nfs/dbraw/zinc/88/19/88/561881988.db2.gz LJPHTAJZQWQDMB-JWQCQUIFSA-N 1 0 540.041 5.524 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738010 561882173 /nfs/dbraw/zinc/88/21/73/561882173.db2.gz KRVHJCNDOOSYMN-UIOOFZCWSA-N 1 0 542.057 5.584 1 5 KKBFRO Cc1cccc(CN(CC[NH2+]CCCO)Cc2cccc(CN(Cc3cccc([N+](=O)[O-])c3)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027842150 561885164 /nfs/dbraw/zinc/88/51/64/561885164.db2.gz KUYGNCUBIULJEI-UHFFFAOYSA-N 1 0 635.731 6.494 1 5 KKBFRO COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc32)c2ccccn2)cc1 ZINC000028247308 561910861 /nfs/dbraw/zinc/91/08/61/561910861.db2.gz CCLANJAQOUQKCP-UHFFFAOYSA-N 1 0 646.793 5.822 1 5 KKBFRO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OCCCC)c(C)c3CC ZINC000028254997 561911344 /nfs/dbraw/zinc/91/13/44/561911344.db2.gz JSLMVHHLHJHMIH-PUFWETDBSA-N 1 0 735.970 9.491 1 5 KKBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@H+](Cc3ccccc3)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028477000 561928448 /nfs/dbraw/zinc/92/84/48/561928448.db2.gz XYRZFYWJJYQIPV-UHFFFAOYSA-N 1 0 525.605 5.359 1 5 KKBFRO CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c21 ZINC000028522492 561929505 /nfs/dbraw/zinc/92/95/05/561929505.db2.gz PRAQAUWIAVHVTJ-UHFFFAOYSA-N 1 0 675.856 6.827 1 5 KKBFRO COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CC[NH+](C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529123 561933744 /nfs/dbraw/zinc/93/37/44/561933744.db2.gz AZMYTHBVRWQUGM-JQMWFGOGSA-N 1 0 546.711 6.169 1 5 KKBFRO O=[N+]([O-])c1cccc(-c2cc(CN3C[C@H]4CC[C@@H](C3)[N@H+]4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1 ZINC000028707581 561950044 /nfs/dbraw/zinc/95/00/44/561950044.db2.gz NPDBDOCCYYTVIN-HNRBIFIRSA-N 1 0 536.592 5.476 1 5 KKBFRO Cc1ccc(C)c2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4nc5c(C)ccc(C)c5nc43)nc12 ZINC000028765169 561959392 /nfs/dbraw/zinc/95/93/92/561959392.db2.gz ZLTPHPGWMBLRMS-UHFFFAOYSA-N 1 0 613.766 5.985 1 5 KKBFRO Cc1ccc(Cl)c2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc54)c3nc12 ZINC000028765167 561959398 /nfs/dbraw/zinc/95/93/98/561959398.db2.gz ALEZAUOSYNFYJW-UHFFFAOYSA-N 1 0 654.602 6.675 1 5 KKBFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCNC(=O)OC(C)(C)C)c3sc1cc(OC)ccc21 ZINC000029333888 562014137 /nfs/dbraw/zinc/01/41/37/562014137.db2.gz HCQMHUPTZKKUAH-UHFFFAOYSA-N 1 0 511.692 5.691 1 5 KKBFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCNC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000029341142 562015299 /nfs/dbraw/zinc/01/52/99/562015299.db2.gz MUHNCTZBOXUHMT-ULZXUJSDSA-N 1 0 500.683 6.061 1 5 KKBFRO O=[N+]([O-])c1cccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)c1 ZINC000029551605 562031169 /nfs/dbraw/zinc/03/11/69/562031169.db2.gz WIGQMGLGKXXZJZ-OUDZLNJNSA-N 1 0 549.627 5.003 1 5 KKBFRO C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCOCC1 ZINC000034804374 562043232 /nfs/dbraw/zinc/04/32/32/562043232.db2.gz NLDVDIXLYWOKRA-FRKPEAEDSA-O 1 0 509.592 6.780 1 5 KKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2 ZINC000035874287 562045600 /nfs/dbraw/zinc/04/56/00/562045600.db2.gz ZHAJMWXVOOBGID-UHFFFAOYSA-N 1 0 507.492 5.903 1 5 KKBFRO CN(C[C@](C)(CC[N@@H+]1CC[C@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152402 562067267 /nfs/dbraw/zinc/06/72/67/562067267.db2.gz VVBADJZHQGVACD-MSIZFFOJSA-N 1 0 620.772 5.296 1 5 KKBFRO Cc1onc(-c2c3ccccc3nc3ccccc32)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC[NH+](C)C)n(C)c2)n(C)c1 ZINC000044306172 562653695 /nfs/dbraw/zinc/65/36/95/562653695.db2.gz UXSICKNVTSVGKK-UHFFFAOYSA-N 1 0 632.725 5.215 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000049605706 562666231 /nfs/dbraw/zinc/66/62/31/562666231.db2.gz BSQIXBSTVWCXFK-UHFFFAOYSA-N 1 0 553.634 6.155 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049757220 562675730 /nfs/dbraw/zinc/67/57/30/562675730.db2.gz UXDKFOLHVRBYPP-UHFFFAOYSA-N 1 0 595.656 6.109 1 5 KKBFRO COc1ccc(/C=C/C(=O)OCCC[N@H+](C)CCCOC(=O)c2c3ccccc3c(Cl)c3ccccc32)cc1OC ZINC000049777471 562680076 /nfs/dbraw/zinc/68/00/76/562680076.db2.gz UNJUCHFRFDMXFA-BMRADRMJSA-N 1 0 576.089 6.789 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918260 562694666 /nfs/dbraw/zinc/69/46/66/562694666.db2.gz VBLRQIBVUKEFSO-UHFFFAOYSA-N 1 0 703.851 6.818 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049942511 562695523 /nfs/dbraw/zinc/69/55/23/562695523.db2.gz FITBAVZSOSBRLL-UHFFFAOYSA-N 1 0 719.756 5.486 1 5 KKBFRO CCCCOc1ccc(-n2c3nc4ccccc4n3c3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)ncc3c2=O)cc1 ZINC000053206633 562696498 /nfs/dbraw/zinc/69/64/98/562696498.db2.gz KPLCCFOGSKCZSS-UHFFFAOYSA-N 1 0 574.689 5.256 1 5 KKBFRO C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1 ZINC000059719750 562702167 /nfs/dbraw/zinc/70/21/67/562702167.db2.gz XKBNOWPODMZUIA-UHFFFAOYSA-N 1 0 539.126 6.783 1 5 KKBFRO CCC[N@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 ZINC000066258740 562715039 /nfs/dbraw/zinc/71/50/39/562715039.db2.gz QWFONOAMEWOARC-IAPPQJPRSA-N 1 0 548.728 7.025 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072176860 562731694 /nfs/dbraw/zinc/73/16/94/562731694.db2.gz MZOSYRNVTPEWRZ-UHFFFAOYSA-N 1 0 618.741 6.882 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175511 562741646 /nfs/dbraw/zinc/74/16/46/562741646.db2.gz OKADIGCIODPSRH-UHFFFAOYSA-N 1 0 678.703 5.510 1 5 KKBFRO Cc1cccc2nc3cccc(C(=O)NCCC[N+](C)(CCCNC(=O)c4cccc5nc6cccc(C)c6nc54)Cc4ccc([N+](=O)[O-])n4C)c3nc12 ZINC000082190653 562742566 /nfs/dbraw/zinc/74/25/66/562742566.db2.gz UKLVQZAYIUJOFN-UHFFFAOYSA-O 1 0 724.846 6.330 1 5 KKBFRO O=C([C@@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084758618 562752684 /nfs/dbraw/zinc/75/26/84/562752684.db2.gz KFCVHFVOZOAKEF-PMERELPUSA-N 1 0 508.622 5.605 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1 ZINC000095560135 562762984 /nfs/dbraw/zinc/76/29/84/562762984.db2.gz XBJVFFSOHGDXIL-PMERELPUSA-O 1 0 608.159 5.271 1 5 KKBFRO Cn1nc([N-]S(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)c2cnc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)nc21 ZINC000095584566 562773289 /nfs/dbraw/zinc/77/32/89/562773289.db2.gz JVRWXSNYLOEJKI-JGCGQSQUSA-N 1 0 841.464 7.239 1 5 KKBFRO O=[N+]([O-])c1ccc(Cn2c[n+]([C@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 ZINC000096915830 562801127 /nfs/dbraw/zinc/80/11/27/562801127.db2.gz KKLPGKYJVLFBSY-MGBGTMOVSA-N 1 0 510.573 7.422 1 5 KKBFRO CC[N+](C)(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000101250035 562810042 /nfs/dbraw/zinc/81/00/42/562810042.db2.gz GPGZMTPPOHCJRE-HYABQPPKSA-O 1 0 509.630 5.231 1 5 KKBFRO CCN(CC)C(=O)[C@@H]1CCCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103203477 562816262 /nfs/dbraw/zinc/81/62/62/562816262.db2.gz OAYSJFKRZQXYJT-DEOSSOPVSA-N 1 0 543.502 6.004 1 5 KKBFRO COc1cc(/C=C/OC(=O)[C@H]2CC[C@H]([N@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150555129 562844701 /nfs/dbraw/zinc/84/47/01/562844701.db2.gz QZENZUPUZLKGQA-UYXYOZNJSA-N 1 0 651.800 8.188 1 5 KKBFRO Cc1ccccc1Oc1cc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)[N-]S(=O)(=O)c1ccc(NC2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000165224954 562849894 /nfs/dbraw/zinc/84/98/94/562849894.db2.gz FFHRCTIMPMTQPK-UHFFFAOYSA-N 1 0 841.475 8.760 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000165299406 562850109 /nfs/dbraw/zinc/85/01/09/562850109.db2.gz DKSBZPMDKRHXCD-UHFFFAOYSA-N 1 0 863.865 8.093 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(I)c3)cc2[N+](=O)[O-])CC1 ZINC000165350285 562850139 /nfs/dbraw/zinc/85/01/39/562850139.db2.gz JFTHAQPXDYZZNJ-UHFFFAOYSA-N 1 0 955.316 8.045 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000165390369 562850172 /nfs/dbraw/zinc/85/01/72/562850172.db2.gz KCAHUJYBBGPSIC-UHFFFAOYSA-N 1 0 817.796 8.165 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2F)cc1[N+](=O)[O-] ZINC000165395100 562850195 /nfs/dbraw/zinc/85/01/95/562850195.db2.gz XRBVTNUARSPHNE-UHFFFAOYSA-N 1 0 833.427 8.448 1 5 KKBFRO CCC[N@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 ZINC000169306343 562853553 /nfs/dbraw/zinc/85/35/53/562853553.db2.gz GWSZOVRIINKFTA-XRKRLSELSA-N 1 0 546.756 8.178 1 5 KKBFRO CCC[NH+](CCC)C[C@@H](O)c1cc2cc(Br)cc(Br)c2c2cc(C(F)(F)F)ccc21 ZINC000169337955 562860218 /nfs/dbraw/zinc/86/02/18/562860218.db2.gz BFZRDDDCVMNKGK-OAQYLSRUSA-N 1 0 547.253 7.692 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169337936 562860205 /nfs/dbraw/zinc/86/02/05/562860205.db2.gz PDKPQPWATQUTDC-DEOSSOPVSA-N 1 0 575.307 8.472 1 5 KKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338411 562860250 /nfs/dbraw/zinc/86/02/50/562860250.db2.gz PFRGLNYKQINQSQ-QKKBWIMNSA-N 1 0 531.210 7.102 1 5 KKBFRO CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H](c2cccc3nonc32)C(C(=O)OC(C)C)=C(C)N1 ZINC000299848348 562890223 /nfs/dbraw/zinc/89/02/23/562890223.db2.gz MPZILEAILJCTEU-MUUNZHRXSA-O 1 0 555.740 5.779 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183009 562903528 /nfs/dbraw/zinc/90/35/28/562903528.db2.gz IGOLICYRRBXJAC-QZBYQGTQSA-O 1 0 516.702 5.287 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2cn([C@@H](C[NH+]3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653874628 562916596 /nfs/dbraw/zinc/91/65/96/562916596.db2.gz RPULAHVKDYIHCF-DEOSSOPVSA-N 1 0 501.637 5.859 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000049614466 717129945 /nfs/dbraw/zinc/12/99/45/717129945.db2.gz NMLLDSGALUOMAS-IOMGPJSDSA-O 1 0 642.560 5.167 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000049650179 717130002 /nfs/dbraw/zinc/13/00/02/717130002.db2.gz CNXWAYYAICBSCA-WCELNSPKSA-O 1 0 677.778 5.091 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714265 717156975 /nfs/dbraw/zinc/15/69/75/717156975.db2.gz AAPCGZPFZUDSDS-YTMVLYRLSA-N 1 0 581.740 7.477 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714261 717156993 /nfs/dbraw/zinc/15/69/93/717156993.db2.gz USXQLGYBNCFVLQ-WEZIJMHWSA-N 1 0 637.848 9.038 1 5 KKBFRO CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000299885640 717181784 /nfs/dbraw/zinc/18/17/84/717181784.db2.gz VUDRZCHAIYUHDN-OCYHKZSESA-N 1 0 553.896 7.212 1 5 KKBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000003942187 561689463 /nfs/dbraw/zinc/68/94/63/561689463.db2.gz JRZHEOUJKULAST-UHFFFAOYSA-N 1 0 591.667 6.561 1 5 KKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 ZINC000013862630 561734853 /nfs/dbraw/zinc/73/48/53/561734853.db2.gz GAWADCCAEQQLNX-UHFFFAOYSA-O 1 0 516.533 7.317 1 5 KKBFRO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC000014953622 561746757 /nfs/dbraw/zinc/74/67/57/561746757.db2.gz RBTVVDDJDJONEL-UHFFFAOYSA-N 1 0 529.424 5.565 1 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc1n2C ZINC000026287901 561780076 /nfs/dbraw/zinc/78/00/76/561780076.db2.gz HUENBSDKUGFZOP-UHFFFAOYSA-N 1 0 654.815 6.386 1 5 KKBFRO C[NH+](CCCNC(=O)c1c(Cl)ccc2cc3ccccc3nc21)CCCNC(=O)c1c(Cl)ccc2cc3ccccc3nc21 ZINC000026402150 561788597 /nfs/dbraw/zinc/78/85/97/561788597.db2.gz YNUSBIPOOKRQPN-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cc(Cl)ccc3nc21)CCCNC(=O)c1cccc2cc3cc(Cl)ccc3nc21 ZINC000026402029 561788642 /nfs/dbraw/zinc/78/86/42/561788642.db2.gz RSRRUHBRSJYVFQ-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO Cc1ccc(Cl)c2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6c(Cl)ccc(C)c6nc54)c3nc12 ZINC000026469942 561790305 /nfs/dbraw/zinc/79/03/05/561790305.db2.gz PNDCZUXYUGUOEJ-UHFFFAOYSA-N 1 0 652.626 7.885 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 ZINC000026470935 561790524 /nfs/dbraw/zinc/79/05/24/561790524.db2.gz RHSABWKNCZHQRT-UUWRZZSWSA-N 1 0 620.706 7.198 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCCc2ccc(NC(=O)c3cccc4c3[nH]c3c(N)cccc3c4=O)cc2)cc1OC ZINC000026482590 561791852 /nfs/dbraw/zinc/79/18/52/561791852.db2.gz JSNGMAOUHVFCBO-UHFFFAOYSA-N 1 0 564.686 5.988 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482222 561791871 /nfs/dbraw/zinc/79/18/71/561791871.db2.gz IXDFGPYSAINEGZ-UHFFFAOYSA-N 1 0 563.654 5.560 1 5 KKBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)C(C(F)(F)F)=N1 ZINC000026484854 561792250 /nfs/dbraw/zinc/79/22/50/561792250.db2.gz REZGJCFSFINHNY-LJAQVGFWSA-N 1 0 638.643 6.977 1 5 KKBFRO CCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000026488052 561792762 /nfs/dbraw/zinc/79/27/62/561792762.db2.gz QHJBPBGHUZOENL-YTTGMZPUSA-N 1 0 598.700 6.826 1 5 KKBFRO CCCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 ZINC000026717919 561814583 /nfs/dbraw/zinc/81/45/83/561814583.db2.gz XWUSTWDFKOHGNW-PGUFJCEWSA-N 1 0 663.863 6.724 1 5 KKBFRO CCCCCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 ZINC000026727279 561816123 /nfs/dbraw/zinc/81/61/23/561816123.db2.gz UYAKCQCCXMIWMQ-QNGWXLTQSA-N 1 0 691.917 7.505 1 5 KKBFRO CCCC[N@H+](C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027185658 561842519 /nfs/dbraw/zinc/84/25/19/561842519.db2.gz GABTVSUVFKJREE-UHFFFAOYSA-N 1 0 590.652 6.348 1 5 KKBFRO CC[C@@H](CO)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639338 561874915 /nfs/dbraw/zinc/87/49/15/561874915.db2.gz LOFIVSICKDEZAK-TZNXYDMDSA-N 1 0 503.433 6.852 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\C2CCCCCC2)cc1 ZINC000027649366 561876276 /nfs/dbraw/zinc/87/62/76/561876276.db2.gz OOIXQBZCAYAZQO-CDSHQWRTSA-N 1 0 527.499 8.804 1 5 KKBFRO OCCNCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027652497 561876824 /nfs/dbraw/zinc/87/68/24/561876824.db2.gz YZUOEQJKTDKUNB-FEZSWGLMSA-N 1 0 518.448 5.663 1 5 KKBFRO CCN1CCC[C@@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876890 /nfs/dbraw/zinc/87/68/90/561876890.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 1 0 542.514 7.566 1 5 KKBFRO CC(C)[NH+]1CCC(NC(=O)c2cc3cccc([N+](=O)[O-])c3n2Cc2cc(-c3cc(Cl)cs3)on2)CC1 ZINC000028465576 561926185 /nfs/dbraw/zinc/92/61/85/561926185.db2.gz NIQLSRGENRRRBP-UHFFFAOYSA-N 1 0 528.034 5.570 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](C)(C)C)cc2)[C@H]1O ZINC000028526527 561932175 /nfs/dbraw/zinc/93/21/75/561932175.db2.gz GPXCMNARDQFFEM-KKLWWLSJSA-N 1 0 633.916 5.518 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CC[NH+](Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529290 561933906 /nfs/dbraw/zinc/93/39/06/561933906.db2.gz YAWPPIAPUSJCAG-DFABAFTESA-N 1 0 622.809 7.739 1 5 KKBFRO C[C@]([NH3+])(CO)CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1 ZINC000028565090 561935927 /nfs/dbraw/zinc/93/59/27/561935927.db2.gz KYTCRCIBEHENLG-MUUNZHRXSA-N 1 0 527.666 5.775 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCC[N@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028638033 561941931 /nfs/dbraw/zinc/94/19/31/561941931.db2.gz LFHLFIOEMVBCLR-WUKNDPDISA-N 1 0 628.766 6.076 1 5 KKBFRO O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C3CCCCC3)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638588 561942348 /nfs/dbraw/zinc/94/23/48/561942348.db2.gz OMCKAIMGTICWQC-GVAOBULLSA-N 1 0 737.857 8.368 1 5 KKBFRO CC(C)C[C@H]([NH3+])C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000028639331 561942540 /nfs/dbraw/zinc/94/25/40/561942540.db2.gz MOWGMPMHZLYMRM-ZOHFHMECSA-N 1 0 566.614 6.050 1 5 KKBFRO C[NH+](CCCNC(=O)c1c(Cl)ccc2nc3ccccc3nc21)CCCNC(=O)c1c(Cl)ccc2nc3ccccc3nc21 ZINC000028766679 561959820 /nfs/dbraw/zinc/95/98/20/561959820.db2.gz NJCYIBPOGBPEOH-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058991 561995440 /nfs/dbraw/zinc/99/54/40/561995440.db2.gz JTHMJXRZRNOUPF-BFWSTZJASA-N 1 0 546.668 5.819 1 5 KKBFRO CCCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CC[N@H+](CCC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029212823 562006053 /nfs/dbraw/zinc/00/60/53/562006053.db2.gz ZDLLLNHMLARKOL-UHFFFAOYSA-N 1 0 670.862 6.080 1 5 KKBFRO CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029335977 562014347 /nfs/dbraw/zinc/01/43/47/562014347.db2.gz FBUMXJBIMHELFZ-SMWFYWJMSA-N 1 0 668.751 7.672 1 5 KKBFRO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(C)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)OC)c(C)c3CC ZINC000029335565 562014191 /nfs/dbraw/zinc/01/41/91/562014191.db2.gz SHYXLTMMPSGUKZ-WEYGHZABSA-N 1 0 623.754 6.278 1 5 KKBFRO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4cc(C(F)(F)F)ccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029407380 562020885 /nfs/dbraw/zinc/02/08/85/562020885.db2.gz LZZTUFBIWSMRLC-WOJBJXKFSA-N 1 0 697.670 5.922 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1cccc(Br)c1 ZINC000029415990 562022875 /nfs/dbraw/zinc/02/28/75/562022875.db2.gz UGPJZBWGCKHFDJ-OAHLLOKOSA-N 1 0 506.784 5.843 1 5 KKBFRO O=[N+]([O-])c1ccccc1Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029551602 562031187 /nfs/dbraw/zinc/03/11/87/562031187.db2.gz UXIZBUTYZNAZLF-OUDZLNJNSA-N 1 0 549.627 5.003 1 5 KKBFRO O=[N+]([O-])c1cc(Cl)c(N2CCN(c3nc(-c4ccccc4Br)cs3)CC2)cc1NCC[NH+]1CCCCC1 ZINC000038146610 562065288 /nfs/dbraw/zinc/06/52/88/562065288.db2.gz VFSWRVCQVBVRTK-UHFFFAOYSA-N 1 0 605.990 6.359 3 5 KKBFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152413 562067258 /nfs/dbraw/zinc/06/72/58/562067258.db2.gz IEDCJTYQQDVHAW-WQLKBYKJSA-N 1 0 604.773 5.076 1 5 KKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2 ZINC000040422894 562076147 /nfs/dbraw/zinc/07/61/47/562076147.db2.gz KMLVGQCIGQLCMV-UHFFFAOYSA-N 1 0 507.492 5.903 1 5 KKBFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCOC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000044118055 562652369 /nfs/dbraw/zinc/65/23/69/562652369.db2.gz WILYWNUALZTQIU-QQINFLAFSA-N 1 0 529.721 6.807 1 5 KKBFRO Cc1cnc(CN(Cc2ccc(-c3ccc(C[NH2+]CCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cn1 ZINC000048307327 562662954 /nfs/dbraw/zinc/66/29/54/562662954.db2.gz WCMUFWZGNLJZMQ-UHFFFAOYSA-N 1 0 664.788 5.642 1 5 KKBFRO O=C([C@H]1CCC[N@H+](CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049032623 562663351 /nfs/dbraw/zinc/66/33/51/562663351.db2.gz RYXVUGJQISKIFI-QHCPKHFHSA-N 1 0 510.638 5.158 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049047241 562663732 /nfs/dbraw/zinc/66/37/32/562663732.db2.gz VVHBVIYSSIUBAX-UHFFFAOYSA-N 1 0 530.665 6.906 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCCN2CCC(NC(=O)c3cccc4c(=O)c5ccccc5sc34)CC2)cc1OC ZINC000049604994 562665156 /nfs/dbraw/zinc/66/51/56/562665156.db2.gz GTQOCRCLMOMKAD-UHFFFAOYSA-N 1 0 573.759 5.191 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049761964 562676257 /nfs/dbraw/zinc/67/62/57/562676257.db2.gz KNHAPSGCAQJAPG-UHFFFAOYSA-N 1 0 580.641 5.717 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049781898 562683123 /nfs/dbraw/zinc/68/31/23/562683123.db2.gz AVCCDSXROVKBCO-UHFFFAOYSA-N 1 0 733.783 5.876 1 5 KKBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC ZINC000049783904 562683297 /nfs/dbraw/zinc/68/32/97/562683297.db2.gz UUQADGWFQPYANC-KRWDZBQOSA-N 1 0 550.446 5.700 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)COc3ccc4sc5ccccc5c(=O)c4c3)cc2)cc1OC ZINC000049917954 562694194 /nfs/dbraw/zinc/69/41/94/562694194.db2.gz CRCWEGWNLBKQBQ-UHFFFAOYSA-N 1 0 598.721 6.003 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918255 562694670 /nfs/dbraw/zinc/69/46/70/562694670.db2.gz OKVZZVSAWWGOND-UHFFFAOYSA-N 1 0 695.787 6.178 1 5 KKBFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1 ZINC000053206571 562696482 /nfs/dbraw/zinc/69/64/82/562696482.db2.gz NERIOWKHAYAGPO-UHFFFAOYSA-N 1 0 571.472 5.384 1 5 KKBFRO CCC[N@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 ZINC000066251577 562714491 /nfs/dbraw/zinc/71/44/91/562714491.db2.gz GWSZOVRIINKFTA-PXJZQJOASA-N 1 0 546.756 8.178 1 5 KKBFRO Cc1c2[nH]c3ccccc3c2c(C)c2c[n+](CCNC(=O)C[C@@]3(C)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)ccc12 ZINC000066252721 562714844 /nfs/dbraw/zinc/71/48/44/562714844.db2.gz JEOMUHOVHCBIPW-LFVCEORASA-O 1 0 600.827 8.153 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000068197054 562715876 /nfs/dbraw/zinc/71/58/76/562715876.db2.gz QUYWVXBALJRRMH-YAFCZHNFSA-N 1 0 502.679 5.314 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072176653 562731660 /nfs/dbraw/zinc/73/16/60/562731660.db2.gz OQNZFXCQVQSQDF-UHFFFAOYSA-N 1 0 629.764 7.554 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072176654 562731663 /nfs/dbraw/zinc/73/16/63/562731663.db2.gz CIFNTXGIRNWEEQ-UHFFFAOYSA-N 1 0 568.681 5.728 1 5 KKBFRO C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1 ZINC000073166992 562734522 /nfs/dbraw/zinc/73/45/22/562734522.db2.gz VQHLGGYSUFMZNH-DWTCRTLWSA-N 1 0 518.747 5.782 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178440 562741684 /nfs/dbraw/zinc/74/16/84/562741684.db2.gz JCOZHDOLJKFXIH-UHFFFAOYSA-N 1 0 706.757 6.290 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1 ZINC000095563285 562763957 /nfs/dbraw/zinc/76/39/57/562763957.db2.gz HKRMWBKEZJIJNK-LJAQVGFWSA-O 1 0 596.148 5.127 1 5 KKBFRO CCC1=C(C)C2=Cc3[nH]c(c(C)c3[C@@H](C)OCc3cccc(I)c3)C=C3N=C(C4=CC(=O)c5c(C)c([nH]c54)C=C1[NH2+]2)[C@H](CCC(=O)OC)[C@@H]3C ZINC000095574286 562769915 /nfs/dbraw/zinc/76/99/15/562769915.db2.gz DGLBLWLMXGLLNB-FFCVWOAGSA-N 1 0 782.723 9.542 1 5 KKBFRO Brc1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/C4CCOCC4)cc2-3)cc1 ZINC000095575825 562770466 /nfs/dbraw/zinc/77/04/66/562770466.db2.gz PCXNDQCKVJWELJ-QCKNELIISA-N 1 0 526.438 6.111 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095583001 562772786 /nfs/dbraw/zinc/77/27/86/562772786.db2.gz YAIOGJGISKOSKE-PGUFJCEWSA-N 1 0 838.456 9.222 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611956 562785142 /nfs/dbraw/zinc/78/51/42/562785142.db2.gz RZJSTKKJVDYIOA-HDBNIXMASA-N 1 0 774.824 8.126 1 5 KKBFRO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000096928305 562802870 /nfs/dbraw/zinc/80/28/70/562802870.db2.gz WWENZQRXUNKHJQ-UHFFFAOYSA-N 1 0 659.143 5.873 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103281984 562823627 /nfs/dbraw/zinc/82/36/27/562823627.db2.gz GFIUJLFGLPTWNW-UMSFTDKQSA-N 1 0 622.766 5.933 1 5 KKBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000114097886 562827570 /nfs/dbraw/zinc/82/75/70/562827570.db2.gz QUWJIOIQPOEQCW-JOCHJYFZSA-N 1 0 516.038 5.306 1 5 KKBFRO c1c2cc3ccc4cc5c6c7c(cc8ccc9c%10c%11c(c1[C@H]9[NH+]1CCOCCOCCOCCOCCOCC1)c2c1c(c%11c7c%108)c6c4c13)C5 ZINC000150632486 562848979 /nfs/dbraw/zinc/84/89/79/562848979.db2.gz WUKRAMDLHBROAJ-SJARJILFSA-N 1 0 657.766 8.398 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3OCc3csc(N)n3)cc2[N+](=O)[O-])CC1 ZINC000165273747 562850002 /nfs/dbraw/zinc/85/00/02/562850002.db2.gz NYABBLWESZVFFM-UHFFFAOYSA-N 1 0 863.507 7.277 1 5 KKBFRO Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl ZINC000169318991 562856136 /nfs/dbraw/zinc/85/61/36/562856136.db2.gz AIKWFPINVWZWIA-UHFFFAOYSA-N 1 0 556.049 9.684 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cc2c(Br)cc(Br)cc2c2cc(Br)ccc21 ZINC000169338423 562860258 /nfs/dbraw/zinc/86/02/58/562860258.db2.gz BKKHCLFZERZVHB-DEOSSOPVSA-N 1 0 586.206 8.216 1 5 KKBFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc21 ZINC000169338416 562860277 /nfs/dbraw/zinc/86/02/77/562860277.db2.gz PFRGLNYKQINQSQ-SPLOXXLWSA-N 1 0 531.210 7.102 1 5 KKBFRO CCCCCCO[C@H](C)c1c(C)c2cc3[nH+]c(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000169372774 562864859 /nfs/dbraw/zinc/86/48/59/562864859.db2.gz NKJNKAMMBIXDCY-YGEZEKIZSA-N 1 0 684.878 7.674 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183143 562903561 /nfs/dbraw/zinc/90/35/61/562903561.db2.gz ORDXGIVMEUSTMZ-FPQPTYHCSA-O 1 0 537.120 5.632 1 5 KKBFRO O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccc(Cl)cc43)cc2)cc1 ZINC000653779561 562912036 /nfs/dbraw/zinc/91/20/36/562912036.db2.gz XRQGCYGXORPVFM-UHFFFAOYSA-N 1 0 504.955 5.916 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2cn([C@H](C[NH+]3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 ZINC000653874629 562916589 /nfs/dbraw/zinc/91/65/89/562916589.db2.gz RPULAHVKDYIHCF-XMMPIXPASA-N 1 0 501.637 5.859 1 5 KKBFRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1 ZINC000085935236 717137446 /nfs/dbraw/zinc/13/74/46/717137446.db2.gz DXXYTRVGRHKWQU-HTSRCNBVSA-N 1 0 654.804 7.078 1 5 KKBFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922399 717150060 /nfs/dbraw/zinc/15/00/60/717150060.db2.gz AUUYIMAUPAWBSG-FLFWOSPYSA-N 1 0 516.831 8.256 1 5 KKBFRO CC[C@@H](C)C(=O)Nc1c(=O)c([C@H](C[N+](C)(C)C)c2c[nH]c3cc(Br)ccc32)c2cc[nH]c3cc[nH]c1c32 ZINC000205429089 717159788 /nfs/dbraw/zinc/15/97/88/717159788.db2.gz BXEWNCNJYHJJSB-IIBYNOLFSA-O 1 0 563.520 6.076 1 5 KKBFRO C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCCN6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000254043132 717169500 /nfs/dbraw/zinc/16/95/00/717169500.db2.gz ILPBHDHHAZOYPC-RBBMVLDQSA-O 1 0 603.831 7.213 1 5 KKBFRO CCCCCC[C@H](C(=O)OC(C)(C)C)C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@H]1COCc1ccccc1 ZINC000306121917 717181945 /nfs/dbraw/zinc/18/19/45/717181945.db2.gz NAHAMDXCAUHJPA-ZDQHWEPJSA-N 1 0 517.731 6.099 2 5 KKBFRO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000001631527 561677949 /nfs/dbraw/zinc/67/79/49/561677949.db2.gz XOWSULYKKPWVIN-NRFANRHFSA-N 1 0 508.596 5.147 1 5 KKBFRO C[NH+](CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O)CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000003942186 561689468 /nfs/dbraw/zinc/68/94/68/561689468.db2.gz RNJCIKCVFDNGIU-UHFFFAOYSA-N 1 0 605.694 6.904 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000003934450 561688205 /nfs/dbraw/zinc/68/82/05/561688205.db2.gz SBFZQSOXHKJLJS-RPBOFIJWSA-N 1 0 574.486 6.177 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3ccc(Cl)cc3nc21)CCCNC(=O)c1cccc2cc3ccc(Cl)cc3nc21 ZINC000004392508 561694766 /nfs/dbraw/zinc/69/47/66/561694766.db2.gz XVLGZKWUMUSSKL-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCCCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O ZINC000013673008 561723789 /nfs/dbraw/zinc/72/37/89/561723789.db2.gz MUXDOXWLOMIIML-JFHPUIQFSA-N 1 0 530.795 6.199 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC[N+](C)(C)C)cc2)[C@H]1O ZINC000013673069 561723798 /nfs/dbraw/zinc/72/37/98/561723798.db2.gz GDKVCUQJZKAGJU-LOYHVIPDSA-N 1 0 545.810 5.485 1 5 KKBFRO O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000013817830 561732226 /nfs/dbraw/zinc/73/22/26/561732226.db2.gz JOPXNGPVIWEQPF-UHFFFAOYSA-N 1 0 500.418 5.730 1 5 KKBFRO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000023968607 561762245 /nfs/dbraw/zinc/76/22/45/561762245.db2.gz RPVOWJQJQLLGEI-IBGZPJMESA-N 1 0 505.518 5.925 3 5 KKBFRO CC(C)c1cccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6cccc(C(C)C)c6nc54)c3nc21 ZINC000026403901 561789223 /nfs/dbraw/zinc/78/92/23/561789223.db2.gz ARPKACLIKZOVQT-UHFFFAOYSA-N 1 0 639.844 8.208 1 5 KKBFRO Cc1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c2ccc(C)c3cc4ccccc4nc23)c2nc3ccccc3cc12 ZINC000026404196 561789349 /nfs/dbraw/zinc/78/93/49/561789349.db2.gz LBMMYLIWXBSZJB-UHFFFAOYSA-N 1 0 583.736 6.578 1 5 KKBFRO COc1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4cc5cc(OC)ccc5nc43)cc2c1 ZINC000026469724 561790261 /nfs/dbraw/zinc/79/02/61/561790261.db2.gz IDAABOJVLATCFQ-UHFFFAOYSA-N 1 0 615.734 5.978 1 5 KKBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](CCCc1ccccc1)Cc1ccccc1 ZINC000026487150 561792501 /nfs/dbraw/zinc/79/25/01/561792501.db2.gz BEUHMPXBMIGEPN-UUWRZZSWSA-N 1 0 624.738 6.869 1 5 KKBFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1 ZINC000026580210 561805590 /nfs/dbraw/zinc/80/55/90/561805590.db2.gz SNLNBLRAKFOCGE-UUWRZZSWSA-N 1 0 621.782 5.506 1 5 KKBFRO CCCCCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 ZINC000026727284 561816181 /nfs/dbraw/zinc/81/61/81/561816181.db2.gz UYAKCQCCXMIWMQ-DIPNUNPCSA-N 1 0 691.917 7.505 1 5 KKBFRO Clc1ccc2c(c1)nc1cc(Nc3ccccc3)/c(=[NH+]/CCN3CCOCC3)cc-1n2-c1ccccc1 ZINC000027637214 561874702 /nfs/dbraw/zinc/87/47/02/561874702.db2.gz SSVYXPIGDQWUQE-WGPBWIAQSA-N 1 0 510.041 5.760 1 5 KKBFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027738002 561882218 /nfs/dbraw/zinc/88/22/18/561882218.db2.gz KRVHJCNDOOSYMN-CLJLJLNGSA-N 1 0 542.057 5.584 1 5 KKBFRO O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028228880 561908724 /nfs/dbraw/zinc/90/87/24/561908724.db2.gz SYUXACZCLSGOCC-UHFFFAOYSA-N 1 0 530.412 5.185 1 5 KKBFRO O=C1c2ccccc2C(=O)N1CCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000028332565 561912922 /nfs/dbraw/zinc/91/29/22/561912922.db2.gz ONPKQFLIPCRHOS-QJOMKUNGSA-N 1 0 730.700 7.385 1 5 KKBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[NH+](Cc3ccccc3)Cc3ccccc3)c(=O)c2cc1OC)OCO5 ZINC000028521099 561929215 /nfs/dbraw/zinc/92/92/15/561929215.db2.gz ZTQAXIHDOOYUQS-UHFFFAOYSA-N 1 0 573.649 6.151 1 5 KKBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O ZINC000028524509 561930870 /nfs/dbraw/zinc/93/08/70/561930870.db2.gz UFIAGUICOZKHHJ-LQFQNGICSA-O 1 0 642.971 7.385 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CC[NH+](C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529121 561933712 /nfs/dbraw/zinc/93/37/12/561933712.db2.gz AZMYTHBVRWQUGM-ZADIWHOSSA-N 1 0 546.711 6.169 1 5 KKBFRO CC[NH+](CC)C[C@@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529452 561934148 /nfs/dbraw/zinc/93/41/48/561934148.db2.gz TVNPJKSUPYBRDK-CVYDZTKKSA-N 1 0 519.685 7.263 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCCCCCC[N@H+](C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637237 561941596 /nfs/dbraw/zinc/94/15/96/561941596.db2.gz IILMKHOAPJVXGM-WCWDXBQESA-N 1 0 683.886 9.265 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3ccccc3nc21)CCCNC(=O)c1cccc2cc3ccccc3nc21 ZINC000028765816 561959716 /nfs/dbraw/zinc/95/97/16/561959716.db2.gz QIARUCTXDKAUQJ-UHFFFAOYSA-N 1 0 555.682 5.961 1 5 KKBFRO COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000036323566 562055252 /nfs/dbraw/zinc/05/52/52/562055252.db2.gz CTCZUHQOMRXMTM-ZDNIURGKSA-N 1 0 503.710 6.795 1 5 KKBFRO Cc1onc(-c2c3ccccc3c(-c3ccccc3)c3ccccc32)c1C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)n(C)c1 ZINC000044308258 562654239 /nfs/dbraw/zinc/65/42/39/562654239.db2.gz UUNVONZZAHFYLN-UHFFFAOYSA-N 1 0 585.708 6.896 1 5 KKBFRO CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049606019 562666503 /nfs/dbraw/zinc/66/65/03/562666503.db2.gz YXKUKBPSDGEOPG-UHFFFAOYSA-N 1 0 661.770 5.648 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049777142 562679694 /nfs/dbraw/zinc/67/96/94/562679694.db2.gz LVHYHPPSQCHATE-UHFFFAOYSA-N 1 0 544.692 7.296 1 5 KKBFRO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCC[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000049803556 562686147 /nfs/dbraw/zinc/68/61/47/562686147.db2.gz QXADCFRDARLVPG-XNTDXEJSSA-N 1 0 539.680 6.025 1 5 KKBFRO C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000059720751 562702174 /nfs/dbraw/zinc/70/21/74/562702174.db2.gz QDKMSBPPSWDNNE-UHFFFAOYSA-N 1 0 542.042 5.521 1 5 KKBFRO O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000064755231 562709174 /nfs/dbraw/zinc/70/91/74/562709174.db2.gz WQVKUISGLCXFCW-UHFFFAOYSA-N 1 0 551.572 6.183 1 5 KKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4-c4cc(OC)c(OC)c(OC)c4)c3[n+](C)cc2c1OC ZINC000068244665 562716068 /nfs/dbraw/zinc/71/60/68/562716068.db2.gz QVFOOCSPSMNDGR-UHFFFAOYSA-N 1 0 530.597 5.698 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cc(Cl)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071315821 562717743 /nfs/dbraw/zinc/71/77/43/562717743.db2.gz FUQWZVJCQBFQAV-UHFFFAOYSA-N 1 0 598.099 6.214 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cc(F)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318809 562718590 /nfs/dbraw/zinc/71/85/90/562718590.db2.gz NFWZREKCNOYOJH-UHFFFAOYSA-N 1 0 581.644 5.699 1 5 KKBFRO Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1 ZINC000071332671 562719392 /nfs/dbraw/zinc/71/93/92/562719392.db2.gz GABVSGLOWYHOBW-UODQPQBTSA-N 1 0 523.619 6.797 1 5 KKBFRO CCN1CC[NH+](C[C@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165094 562741380 /nfs/dbraw/zinc/74/13/80/562741380.db2.gz QYWINVBBKSLXRA-FJQKOURKSA-N 1 0 736.859 5.018 1 5 KKBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175515 562741665 /nfs/dbraw/zinc/74/16/65/562741665.db2.gz RRYVCBNNGZTRET-UHFFFAOYSA-N 1 0 720.784 6.680 1 5 KKBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] ZINC000095547354 562758721 /nfs/dbraw/zinc/75/87/21/562758721.db2.gz LLJSSTLCMHGPSB-UUWRZZSWSA-N 1 0 837.472 8.506 1 5 in-vitro KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1 ZINC000095559043 562762607 /nfs/dbraw/zinc/76/26/07/562762607.db2.gz IRQNZOGGZGSWQD-VEEOACQBSA-O 1 0 622.186 5.611 1 5 KKBFRO CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c2cc2c4c3CCCN4CCC2)s1 ZINC000095562400 562763678 /nfs/dbraw/zinc/76/36/78/562763678.db2.gz GCEQWWTVJMHBQM-UHFFFAOYSA-N 1 0 532.824 6.483 1 5 KKBFRO FC(F)(F)Oc1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/CCN4CCOCC4)cc2-3)cc1 ZINC000095571656 562769178 /nfs/dbraw/zinc/76/91/78/562769178.db2.gz OHQMEFVRPLOLGK-KVQDIILNSA-N 1 0 560.580 5.400 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095575214 562770265 /nfs/dbraw/zinc/77/02/65/562770265.db2.gz TXODABSDLKDLPN-MUGXBBEHSA-N 1 0 554.492 6.890 1 5 KKBFRO COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC ZINC000095578358 562771260 /nfs/dbraw/zinc/77/12/60/562771260.db2.gz UBGSWUKLLJMRCX-UHFFFAOYSA-N 1 0 544.671 8.224 1 5 KKBFRO FC(F)(F)Oc1ccc(-n2c3ccccc3nc3cc(Nc4cccnc4)/c(=[NH+]/C4CCOCC4)cc2-3)cc1 ZINC000095580235 562771794 /nfs/dbraw/zinc/77/17/94/562771794.db2.gz YILZCUOADOXKIT-YQCHCMBFSA-N 1 0 531.538 6.247 1 5 KKBFRO COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC ZINC000095580633 562771888 /nfs/dbraw/zinc/77/18/88/562771888.db2.gz PLRUPFFFPJMZKO-UHFFFAOYSA-N 1 0 516.617 7.409 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095613319 562786237 /nfs/dbraw/zinc/78/62/37/562786237.db2.gz NREREUAMJGGNIM-MQKGAAJKSA-N 1 0 802.878 8.907 1 5 KKBFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](OC(=O)c5cccc7cc8ccccc8cc75)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000095615860 562787584 /nfs/dbraw/zinc/78/75/84/562787584.db2.gz SVQZMDGNMSSNQC-RTGUBXAMSA-N 1 0 775.939 6.307 1 5 KKBFRO O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)C[NH+]3CCCCC3)c(Cc3ccccc3)cc2c1 ZINC000096907319 562799072 /nfs/dbraw/zinc/79/90/72/562799072.db2.gz ULLCZRZRMLOTFB-HHHXNRCGSA-N 1 0 501.558 6.185 1 5 KKBFRO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc21 ZINC000103174189 562815021 /nfs/dbraw/zinc/81/50/21/562815021.db2.gz FMDSQPJLTLTJCK-FQEVSTJZSA-N 1 0 608.371 6.377 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103281986 562823633 /nfs/dbraw/zinc/82/36/33/562823633.db2.gz GFIUJLFGLPTWNW-UUWRZZSWSA-N 1 0 622.766 5.933 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103284294 562823760 /nfs/dbraw/zinc/82/37/60/562823760.db2.gz ABXPWBXTSHZRFJ-YTTGMZPUSA-N 1 0 594.712 5.201 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c(Br)c2cc(Br)ccc2c2ccc(Br)cc21 ZINC000105353991 562825167 /nfs/dbraw/zinc/82/51/67/562825167.db2.gz JGQMOHXKQWLXDT-QFIPXVFZSA-N 1 0 586.206 8.216 1 5 KKBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000139964453 562832821 /nfs/dbraw/zinc/83/28/21/562832821.db2.gz KPTMOEWLVJTEEX-MGBGTMOVSA-N 1 0 609.723 6.018 1 5 KKBFRO COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H]([N@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150607243 562848069 /nfs/dbraw/zinc/84/80/69/562848069.db2.gz QZENZUPUZLKGQA-VWDLKQMGSA-N 1 0 651.800 8.188 1 5 KKBFRO CN(C[C@@H](CC[NH+]1CCC2(CC1)CNC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150608519 562848187 /nfs/dbraw/zinc/84/81/87/562848187.db2.gz WUTZHHWRWJONHO-JOCHJYFZSA-N 1 0 631.582 5.473 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165357823 562850142 /nfs/dbraw/zinc/85/01/42/562850142.db2.gz IRTMVEJJJDZKOR-UHFFFAOYSA-N 1 0 833.839 8.469 1 5 KKBFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(F)c2)cc1[N+](=O)[O-] ZINC000165368545 562850147 /nfs/dbraw/zinc/85/01/47/562850147.db2.gz NSZGQMXEWICLQV-UHFFFAOYSA-N 1 0 833.427 8.448 1 5 KKBFRO CCC[N@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 ZINC000169305943 562853470 /nfs/dbraw/zinc/85/34/70/562853470.db2.gz QWFONOAMEWOARC-XTEPFMGCSA-N 1 0 548.728 7.025 1 5 KKBFRO C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000169318984 562856140 /nfs/dbraw/zinc/85/61/40/562856140.db2.gz NLUWAOPPIWQZRL-UHFFFAOYSA-N 1 0 640.231 8.252 1 5 KKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c(C)c(-c2ccc(C)cc2C)nc2c3ccccc3c(Cl)cc21 ZINC000169333937 562859407 /nfs/dbraw/zinc/85/94/07/562859407.db2.gz XSZKEJCWPBDRJK-LJAQVGFWSA-N 1 0 503.130 8.569 1 5 KKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc21 ZINC000169339006 562860356 /nfs/dbraw/zinc/86/03/56/562860356.db2.gz VPTSTLPUEJXQFI-XMMPIXPASA-N 1 0 507.310 7.454 1 5 KKBFRO N[C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000253675986 562882745 /nfs/dbraw/zinc/88/27/45/562882745.db2.gz LGFIAHMCUPANBI-WBAOBIQRSA-O 1 0 766.841 5.841 1 5 KKBFRO O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@@H+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886705 /nfs/dbraw/zinc/88/67/05/562886705.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 1 0 551.174 8.374 1 5 KKBFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299839033 562888044 /nfs/dbraw/zinc/88/80/44/562888044.db2.gz PMIZPSZPTACAQK-UHFFFAOYSA-N 1 0 704.715 6.899 1 5 KKBFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(F)cc3[N+](=O)[O-])cc1)CC2 ZINC000473134453 562900541 /nfs/dbraw/zinc/90/05/41/562900541.db2.gz CNIWCNATXVWMIG-UHFFFAOYSA-N 1 0 598.631 5.857 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183022 562903511 /nfs/dbraw/zinc/90/35/11/562903511.db2.gz KDRPLPCXUIBXLY-ZMXGZRKYSA-O 1 0 520.665 5.117 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1F)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183269 562903568 /nfs/dbraw/zinc/90/35/68/562903568.db2.gz TTZUHMSWPUSRCD-ZMXGZRKYSA-O 1 0 520.665 5.117 1 5 KKBFRO COc1ccc(COC[C@H]2C[C@]34CC[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3[N@@+](C)(CC3CC3)CC[C@]624)cc1 ZINC000473183219 562903573 /nfs/dbraw/zinc/90/35/73/562903573.db2.gz RACAYAPCAUMASR-DOXJEFGPSA-N 1 0 546.728 5.290 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@@H+](C)[C@@H]5C2)OCO4)CC[N+]1(C)[O-] ZINC000140959361 717152026 /nfs/dbraw/zinc/15/20/26/717152026.db2.gz RNMAGZPLDYDSJT-YVSHNDLJSA-N 1 0 622.718 6.887 1 5 KKBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000254136622 717170320 /nfs/dbraw/zinc/17/03/20/717170320.db2.gz TXAYFVDVTWJOOE-RVFKKRNHSA-O 1 0 649.768 5.527 1 5 KKBFRO C/C=C1/C[N@H+]2CC[C@@]34CN5c6c(cccc6[C@@]36[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N6c1ccccc14)[C@@]12CC[N@@+]3([O-])CCC[C@@]4(CC[C@@]51[C@H]4C)[C@@H]23 ZINC000255259837 717171710 /nfs/dbraw/zinc/17/17/10/717171710.db2.gz PSDHEEDYXNTNPY-XLJVIYDCSA-N 1 0 630.833 5.356 1 5 KKBFRO C/C=C1\C[N@+]2([O-])CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 ZINC000255249645 717171757 /nfs/dbraw/zinc/17/17/57/717171757.db2.gz NWYINGBEUFKIIL-HVKVOZDGSA-N 1 0 665.855 5.198 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000299806834 717180385 /nfs/dbraw/zinc/18/03/85/717180385.db2.gz XOKSQIGOCSEXEF-DUSKGIEQSA-N 1 0 638.761 7.175 1 5 KKBFRO CCCCCC[C@@H](C(=O)OC(C)(C)C)C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@H]1COCc1ccccc1 ZINC000306121914 717181866 /nfs/dbraw/zinc/18/18/66/717181866.db2.gz NAHAMDXCAUHJPA-BKQYKDOASA-N 1 0 517.731 6.099 2 5 KKBFRO CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299885638 717182004 /nfs/dbraw/zinc/18/20/04/717182004.db2.gz VUDRZCHAIYUHDN-BYRIPPSCSA-N 1 0 553.896 7.212 1 5 KKBFRO C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000001566123 561677673 /nfs/dbraw/zinc/67/76/73/561677673.db2.gz JFGUZOULVFOQIA-UHFFFAOYSA-N 1 0 556.069 5.911 1 5 KKBFRO Cc1cc(NCCC[NH2+]CCCNc2cc(C)nc3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc2n1 ZINC000001562689 561677685 /nfs/dbraw/zinc/67/76/85/561677685.db2.gz SBIGRZRCOKCCJL-UHFFFAOYSA-N 1 0 503.563 5.110 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934448 561688234 /nfs/dbraw/zinc/68/82/34/561688234.db2.gz LJPHTAJZQWQDMB-RPBOFIJWSA-N 1 0 540.041 5.524 1 5 KKBFRO COc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603151 561721630 /nfs/dbraw/zinc/72/16/30/561721630.db2.gz XAAKZWZYGLZUDL-UHFFFAOYSA-N 1 0 507.590 5.453 1 5 KKBFRO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000023968605 561762387 /nfs/dbraw/zinc/76/23/87/561762387.db2.gz RPVOWJQJQLLGEI-LJQANCHMSA-N 1 0 505.518 5.925 3 5 KKBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC[C@@H]3C[C@@H]3c3ccccc3)ccc1n2C ZINC000026289124 561780247 /nfs/dbraw/zinc/78/02/47/561780247.db2.gz VWXZMCCBPAHIRF-WIOPSUGQSA-N 1 0 506.650 5.662 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026498343 561794781 /nfs/dbraw/zinc/79/47/81/561794781.db2.gz XQTLNVBLQIMFEC-UHFFFAOYSA-N 1 0 563.698 6.796 1 5 KKBFRO COc1ccc2[nH]c3c(C(=O)Nc4ccc(CCCC[N@H+](C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 ZINC000026499408 561795023 /nfs/dbraw/zinc/79/50/23/561795023.db2.gz DHQGOSKFDFUYMF-UHFFFAOYSA-N 1 0 579.697 6.414 1 5 KKBFRO CN(C)c1ccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6ccc(N(C)C)cc6nc54)c3nc2c1 ZINC000026401141 561788341 /nfs/dbraw/zinc/78/83/41/561788341.db2.gz MYPZDVVHDGNPMT-UHFFFAOYSA-N 1 0 641.820 6.093 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3c(Cl)cccc3nc21)CCCNC(=O)c1cccc2cc3c(Cl)cccc3nc21 ZINC000026404721 561789672 /nfs/dbraw/zinc/78/96/72/561789672.db2.gz ZAUUUDLUERXKOQ-UHFFFAOYSA-N 1 0 624.572 7.268 1 5 KKBFRO CN(C)c1cccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6cccc(N(C)C)c6nc54)c3nc21 ZINC000026467488 561789985 /nfs/dbraw/zinc/78/99/85/561789985.db2.gz GMWTYEBOLRSZPX-UHFFFAOYSA-N 1 0 641.820 6.093 1 5 KKBFRO COc1ccc2cc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5cc6ccc(OC)cc6nc54)c3nc2c1 ZINC000026471899 561790693 /nfs/dbraw/zinc/79/06/93/561790693.db2.gz CAIAVAAPTLUBLK-UHFFFAOYSA-N 1 0 615.734 5.978 1 5 KKBFRO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000026484553 561792286 /nfs/dbraw/zinc/79/22/86/561792286.db2.gz OACMSNYSFQHHBC-UHFFFAOYSA-N 1 0 535.644 5.934 1 5 KKBFRO COc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026488679 561792915 /nfs/dbraw/zinc/79/29/15/561792915.db2.gz BJRLHOPOAYFBCU-UHFFFAOYSA-N 1 0 537.616 5.462 1 5 KKBFRO CCCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 ZINC000026717914 561814560 /nfs/dbraw/zinc/81/45/60/561814560.db2.gz XWUSTWDFKOHGNW-DHUJRADRSA-N 1 0 663.863 6.724 1 5 KKBFRO COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 ZINC000027078512 561834667 /nfs/dbraw/zinc/83/46/67/561834667.db2.gz MZXXZPWUKUBCPS-UHFFFAOYSA-N 1 0 585.765 7.330 1 5 KKBFRO CO[C@H]1[C@@H]([N@H+](C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325923 561853570 /nfs/dbraw/zinc/85/35/70/561853570.db2.gz CWFIQHQECWPWQG-PKZFWVFJSA-N 1 0 556.666 6.267 1 5 KKBFRO O=C1c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C(=O)N1CCNCC[NH2+]CCN1C(=O)c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C1=O ZINC000027518580 561862434 /nfs/dbraw/zinc/86/24/34/561862434.db2.gz BDTQGYHXXYYWNI-UHFFFAOYSA-N 1 0 696.676 5.187 1 5 KKBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCCC[NH2+]CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520014 561863436 /nfs/dbraw/zinc/86/34/36/561863436.db2.gz GTQOZUHSYIQXGH-UHFFFAOYSA-N 1 0 605.694 6.952 1 5 KKBFRO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCCNCC[NH2+]CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520295 561863511 /nfs/dbraw/zinc/86/35/11/561863511.db2.gz RSPOEUCVQSNRRK-UHFFFAOYSA-N 1 0 634.736 6.151 1 5 KKBFRO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CCN2CCOCC2)cc1 ZINC000027638726 561875011 /nfs/dbraw/zinc/87/50/11/561875011.db2.gz ZFOUAQOOTXQLMB-MHTZHOPKSA-N 1 0 544.486 6.414 1 5 KKBFRO COC(C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)OC ZINC000027646574 561875895 /nfs/dbraw/zinc/87/58/95/561875895.db2.gz LUJRCQYMCVCAET-UQRQXUALSA-N 1 0 519.432 6.700 1 5 KKBFRO CCN1CCC[C@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876928 /nfs/dbraw/zinc/87/69/28/561876928.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 1 0 542.514 7.566 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742409 561882640 /nfs/dbraw/zinc/88/26/40/561882640.db2.gz OUOHRLUFFWPQAV-RPBOFIJWSA-N 1 0 590.485 5.877 1 5 KKBFRO Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742602 561882678 /nfs/dbraw/zinc/88/26/78/561882678.db2.gz SBFZQSOXHKJLJS-DQEYMECFSA-N 1 0 574.486 6.177 1 5 KKBFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000027742421 561882682 /nfs/dbraw/zinc/88/26/82/561882682.db2.gz OUOHRLUFFWPQAV-DQEYMECFSA-N 1 0 590.485 5.877 1 5 KKBFRO CC(=O)N1c2ccccc2S[C@@H]1c1cc([N+](=O)[O-])ccc1OCCCC[NH+]1CCC(C(=O)c2ccccc2)CC1 ZINC000028008373 561895968 /nfs/dbraw/zinc/89/59/68/561895968.db2.gz RAMNKBJYUSSJPV-WJOKGBTCSA-N 1 0 559.688 6.506 1 5 KKBFRO COc1cccc(-n2c(=O)c3c(C[N@H+](C)Cc4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1 ZINC000028242478 561910503 /nfs/dbraw/zinc/91/05/03/561910503.db2.gz ZDTLUZMODJQJLO-UHFFFAOYSA-N 1 0 654.695 6.756 1 5 KKBFRO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH2+]C3CCCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529103 561933718 /nfs/dbraw/zinc/93/37/18/561933718.db2.gz RXDSOYOPVSNCMS-PLGUFQJHSA-N 1 0 559.750 8.234 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCC[NH2+]CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028638201 561942057 /nfs/dbraw/zinc/94/20/57/561942057.db2.gz XJYVETVQBMZRCL-CCEZHUSRSA-N 1 0 557.643 5.802 1 5 KKBFRO COc1cc(/C=C/C(=O)OCCC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639084 561942477 /nfs/dbraw/zinc/94/24/77/561942477.db2.gz YYPUUWYEZQDGGZ-FOCLMDBBSA-N 1 0 571.670 6.144 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2cc(CN3C[C@H]4CC[C@@H](C3)[N@H+]4Cc3ccnc(-c4ccc([N+](=O)[O-])cc4)c3)ccn2)cc1 ZINC000028707578 561950025 /nfs/dbraw/zinc/95/00/25/561950025.db2.gz FUTLWZGYIXQWAE-HNRBIFIRSA-N 1 0 536.592 5.476 1 5 KKBFRO CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)N1 ZINC000028759177 561957469 /nfs/dbraw/zinc/95/74/69/561957469.db2.gz KWEAVTKRDHFTIH-IUKZFKIHSA-N 1 0 622.766 6.821 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2nc3cc(Cl)ccc3nc21)CCCNC(=O)c1cccc2nc3cc(Cl)ccc3nc21 ZINC000028766027 561959667 /nfs/dbraw/zinc/95/96/67/561959667.db2.gz PJCVYDNSXSDXII-UHFFFAOYSA-N 1 0 626.548 6.058 1 5 KKBFRO CC/[NH+]=c1/cc2oc3cc(NCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058469 561995299 /nfs/dbraw/zinc/99/52/99/561995299.db2.gz APMYRUXHKLOLHY-MAJPSQSXSA-N 1 0 560.695 6.209 1 5 KKBFRO Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCCC[NH+](C)C)cc3)ncc2c1=O ZINC000029135948 562004633 /nfs/dbraw/zinc/00/46/33/562004633.db2.gz BKTRPBNJGGQIDR-UHFFFAOYSA-N 1 0 533.636 5.273 1 5 KKBFRO CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 ZINC000029224474 562007894 /nfs/dbraw/zinc/00/78/94/562007894.db2.gz QFUHLPOACLCLKG-UHFFFAOYSA-O 1 0 633.489 8.315 1 5 KKBFRO [NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000029314831 562012340 /nfs/dbraw/zinc/01/23/40/562012340.db2.gz BKJASAVKMLVXAX-YGUKWBMBSA-N 1 0 600.631 6.246 1 5 KKBFRO [NH3+][C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000029320331 562012898 /nfs/dbraw/zinc/01/28/98/562012898.db2.gz HRKYQBGXXFFONM-SSRTYMPSSA-N 1 0 668.628 7.265 1 5 KKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1cccc(Br)c1 ZINC000029415987 562022890 /nfs/dbraw/zinc/02/28/90/562022890.db2.gz UGPJZBWGCKHFDJ-HNNXBMFYSA-N 1 0 506.784 5.843 1 5 KKBFRO Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCC[C@H](CCCc3ccccc3)[NH2+]2)c1 ZINC000029476984 562026516 /nfs/dbraw/zinc/02/65/16/562026516.db2.gz MLHPNHRKJDBAIO-UIOOFZCWSA-N 1 0 574.121 8.088 1 5 KKBFRO C[NH+](CCCNC(=O)c1cccc2cc3cc(F)ccc3nc21)CCCNC(=O)c1cccc2cc3cc(F)ccc3nc21 ZINC000029547928 562030338 /nfs/dbraw/zinc/03/03/38/562030338.db2.gz TUEKQGTZNKPMBA-UHFFFAOYSA-N 1 0 591.662 6.239 1 5 KKBFRO NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146272 562065161 /nfs/dbraw/zinc/06/51/61/562065161.db2.gz ALWPGNDKYUUUPB-PMERELPUSA-N 1 0 565.674 5.100 3 5 KKBFRO COc1ccc(CC[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1 ZINC000045169114 562658222 /nfs/dbraw/zinc/65/82/22/562658222.db2.gz KIQYBURZNKEJRN-UHFFFAOYSA-N 1 0 522.670 6.393 1 5 KKBFRO CCCCCCNC(=O)Oc1cccc(C[N@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049047141 562663725 /nfs/dbraw/zinc/66/37/25/562663725.db2.gz PQAZOSKFSMTNGU-UHFFFAOYSA-N 1 0 530.665 6.906 1 5 KKBFRO COc1ccc(CC[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049626248 562667088 /nfs/dbraw/zinc/66/70/88/562667088.db2.gz WFMWSXDUMHIYFS-UHFFFAOYSA-N 1 0 565.670 5.894 1 5 KKBFRO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000049917744 562693840 /nfs/dbraw/zinc/69/38/40/562693840.db2.gz DTQFYQCJCBYDQS-UHFFFAOYSA-N 1 0 565.670 6.160 1 5 KKBFRO CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([NH2+]Cc5ccc([N+](=O)[O-])cc5)C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1 ZINC000052955962 562695944 /nfs/dbraw/zinc/69/59/44/562695944.db2.gz VYLMMZXFYJCPRD-MCUMUYCUSA-N 1 0 592.821 7.361 1 5 KKBFRO COc1ccc2c(c[n+]3c(c2Cc2ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)cc2)-c2cc4c(cc2CC3)OCO4)c1OC ZINC000066165961 562714006 /nfs/dbraw/zinc/71/40/06/562714006.db2.gz MNAOWGCVVMUZSB-UHFFFAOYSA-N 1 0 586.624 6.744 1 5 KKBFRO C[NH+](C)CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000072148895 562729921 /nfs/dbraw/zinc/72/99/21/562729921.db2.gz IBOLTRQOWRWDPJ-UHFFFAOYSA-N 1 0 650.705 6.373 1 5 KKBFRO Cc1cc(-n2c(=O)ccc3cnc4ccccc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072173436 562730964 /nfs/dbraw/zinc/73/09/64/562730964.db2.gz MATRGKSONAFFOH-UHFFFAOYSA-N 1 0 502.618 5.338 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 ZINC000072316844 562733144 /nfs/dbraw/zinc/73/31/44/562733144.db2.gz NNNUYRWZSCFIDN-CDSHQWRTSA-N 1 0 524.068 7.089 1 5 KKBFRO C[C@@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)cc2)c2cc(N)c3ccccc3c21 ZINC000073224392 562736645 /nfs/dbraw/zinc/73/66/45/562736645.db2.gz QWNMGADVUKPBIT-RDOKFVIMSA-N 1 0 524.645 5.609 1 5 KKBFRO C[N@H+](CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 ZINC000084654382 562747242 /nfs/dbraw/zinc/74/72/42/562747242.db2.gz UAAXSLDYQFFMML-UHFFFAOYSA-N 1 0 579.697 6.744 1 5 KKBFRO CCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC[NH+](Cc2ccccc2)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000095544035 562757599 /nfs/dbraw/zinc/75/75/99/562757599.db2.gz QHJBPBGHUZOENL-JGCGQSQUSA-N 1 0 598.700 6.826 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C[C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000095561939 562763566 /nfs/dbraw/zinc/76/35/66/562763566.db2.gz QAZOBYCWYDQBSG-YSVKQWHRSA-O 1 0 724.322 7.008 1 5 KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCCCC3)CC2)cc1 ZINC000095563829 562764090 /nfs/dbraw/zinc/76/40/90/562764090.db2.gz WSIWFXPEBHBVCW-DHUJRADRSA-O 1 0 676.278 6.783 1 5 KKBFRO COc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC ZINC000095564783 562764436 /nfs/dbraw/zinc/76/44/36/562764436.db2.gz WPIFDWNSYJTHFL-UHFFFAOYSA-N 1 0 502.590 7.100 1 5 KKBFRO COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=[NH+]\C(C)C ZINC000095577111 562770842 /nfs/dbraw/zinc/77/08/42/562770842.db2.gz KNWSBIFPIIATQK-GZZLJNBRSA-N 1 0 503.528 6.605 1 5 KKBFRO CN(CCCCCCCC[N@H+](C)Cc1ccccc1)c1cc2nc(-c3ccccc3)nn3c4ccccc4c(c23)c1=O ZINC000095577158 562770879 /nfs/dbraw/zinc/77/08/79/562770879.db2.gz BTHSAKDAWXIOHX-UHFFFAOYSA-N 1 0 557.742 7.410 1 5 KKBFRO COC1CCC(/[NH+]=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095580390 562771836 /nfs/dbraw/zinc/77/18/36/562771836.db2.gz PALVPYSXJXFHNB-KJFHWCLQSA-N 1 0 543.593 7.146 1 5 KKBFRO C[N+](C)(Cc1cnc(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(F)cc1 ZINC000095591156 562775514 /nfs/dbraw/zinc/77/55/14/562775514.db2.gz VOCXVJMUXYUKFF-UHFFFAOYSA-N 1 0 756.865 9.058 1 5 KKBFRO O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095591298 562775559 /nfs/dbraw/zinc/77/55/59/562775559.db2.gz HZOHAGHJLBCXBV-UHFFFAOYSA-N 1 0 621.785 9.892 1 5 KKBFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611974 562785195 /nfs/dbraw/zinc/78/51/95/562785195.db2.gz FBMLVNDXALQUNW-QOCJCYEASA-N 1 0 746.770 7.346 1 5 KKBFRO O=[N+]([O-])c1ccc(Cn2c[n+]([C@@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 ZINC000096915828 562801112 /nfs/dbraw/zinc/80/11/12/562801112.db2.gz KKLPGKYJVLFBSY-XIFFEERXSA-N 1 0 510.573 7.422 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccccc4F)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929811 562803147 /nfs/dbraw/zinc/80/31/47/562803147.db2.gz QWWOOJDKMCPGRW-UHFFFAOYSA-N 1 0 635.739 6.979 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccccc4Cl)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929814 562803158 /nfs/dbraw/zinc/80/31/58/562803158.db2.gz UECFQLOWVUIEIO-UHFFFAOYSA-N 1 0 652.194 7.494 1 5 KKBFRO O=c1c2ccccc2c2c1c(-c1ccccc1)c1c(=O)n(CCCC[NH+]3CCN(c4ccc(Cl)cc4)CC3)c(=O)c1c2-c1ccccc1 ZINC000096929813 562803180 /nfs/dbraw/zinc/80/31/80/562803180.db2.gz LXGAKIGOIYKAAY-UHFFFAOYSA-N 1 0 652.194 7.494 1 5 KKBFRO CC(C)CC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000101506512 562811075 /nfs/dbraw/zinc/81/10/75/562811075.db2.gz ZQVZLQICYMOAMF-WGPBWIAQSA-N 1 0 501.461 8.128 1 5 KKBFRO CCCC[C@]1(CCCCCCCCCCCCCO[P@@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101967629 562812414 /nfs/dbraw/zinc/81/24/14/562812414.db2.gz BHVLPEDVVWCIJT-GDLZYMKVSA-N 1 0 562.773 7.865 1 5 KKBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114100750 562827804 /nfs/dbraw/zinc/82/78/04/562827804.db2.gz XYAAFTSWNNSXMR-JOCHJYFZSA-N 1 0 516.038 5.306 1 5 KKBFRO CC[NH+](CC)CCOc1cc2oc3cc(OCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000148459643 562841378 /nfs/dbraw/zinc/84/13/78/562841378.db2.gz NHIKOSFZGAEZMU-UHFFFAOYSA-N 1 0 608.820 7.119 1 5 KKBFRO C[NH+]1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)C5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000165241940 562849938 /nfs/dbraw/zinc/84/99/38/562849938.db2.gz LQQHVPMJVMWKHR-UHFFFAOYSA-N 1 0 847.866 8.715 1 5 KKBFRO Cc1cc(OCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl ZINC000169318986 562856148 /nfs/dbraw/zinc/85/61/48/562856148.db2.gz NZTIQTSONGNCBM-UHFFFAOYSA-N 1 0 527.995 8.904 1 5 KKBFRO C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 ZINC000169318987 562856154 /nfs/dbraw/zinc/85/61/54/562856154.db2.gz LQHHYPCPNZHKAK-UHFFFAOYSA-N 1 0 668.285 9.032 1 5 KKBFRO O=[N+]([O-])c1ccc(NCCCCCCCCCCOc2cccc3c2CCC[C@@H]3CCCN2CC[NH+](C3CCCCC3)CC2)c2nonc21 ZINC000169336993 562859881 /nfs/dbraw/zinc/85/98/81/562859881.db2.gz QDYKZGMVHOKXKD-WJOKGBTCSA-N 1 0 674.931 8.893 1 5 KKBFRO CCCCC[NH+](CCCCC)C[C@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc21 ZINC000169337967 562860198 /nfs/dbraw/zinc/86/01/98/562860198.db2.gz QESHJYUBGCHVKY-DEOSSOPVSA-N 1 0 514.459 9.034 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccccc2)CCCC1 ZINC000209477259 562876868 /nfs/dbraw/zinc/87/68/68/562876868.db2.gz JJEKUKMUVMYLJN-FQLXRVMXSA-N 1 0 500.062 5.947 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccccc2)CCCC1 ZINC000209477289 562876888 /nfs/dbraw/zinc/87/68/88/562876888.db2.gz JJEKUKMUVMYLJN-WDYNHAJCSA-N 1 0 500.062 5.947 1 5 KKBFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858189 562892402 /nfs/dbraw/zinc/89/24/02/562892402.db2.gz DHRJMWLGOZCTOM-ZEWDBUAUSA-N 1 0 616.718 6.234 1 5 KKBFRO Cn1c2ccccc2c(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 ZINC000377819999 562896182 /nfs/dbraw/zinc/89/61/82/562896182.db2.gz QUSKQYORRKZTMK-UHFFFAOYSA-O 1 0 525.636 5.967 1 5 KKBFRO COc1cc2c3cc(NS(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@H]1CCCC[N@H+]1C3 ZINC000473113883 562898866 /nfs/dbraw/zinc/89/88/66/562898866.db2.gz HRSHFNFGNOBKPJ-HXUWFJFHSA-N 1 0 502.636 5.722 1 5 KKBFRO CC[N+](CC)(CC)CCOCCOCCOCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(CC4=O)CC[C@H]12 ZINC000473120505 562899340 /nfs/dbraw/zinc/89/93/40/562899340.db2.gz DNJLDXOOAJHLGN-IPWJYROCSA-N 1 0 578.855 5.828 1 5 KKBFRO C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)cc1Cl ZINC000473153240 562901938 /nfs/dbraw/zinc/90/19/38/562901938.db2.gz ZDLNVESMULKSCP-UHFFFAOYSA-N 1 0 515.402 7.974 1 5 KKBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183021 562903558 /nfs/dbraw/zinc/90/35/58/562903558.db2.gz KDRPLPCXUIBXLY-FPQPTYHCSA-O 1 0 520.665 5.117 1 5 KKBFRO O=C([C@@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@H]1C[N+]1(Cc2ccc(Cl)cc2)CCCC1 ZINC000653816966 562913976 /nfs/dbraw/zinc/91/39/76/562913976.db2.gz HVTTYAQNBGUASI-FQLXRVMXSA-N 1 0 534.507 6.600 1 5 KKBFRO O=C([C@H]1CC(=O)c2ccc(Cl)cc21)N1CCc2ccccc2[C@@H]1C[N+]1(Cc2ccc(Cl)cc2Cl)CCCC1 ZINC000653817023 562914012 /nfs/dbraw/zinc/91/40/12/562914012.db2.gz VMGAWAGBUUDCJA-YTMVLYRLSA-N 1 0 568.952 7.254 1 5 KKBFRO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000042852063 565111728 /nfs/dbraw/zinc/11/17/28/565111728.db2.gz XOKSQIGOCSEXEF-NGYPEZQGSA-N 1 0 638.761 7.175 1 5 biogenic,in-vitro KKBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(Cl)cc3)C2)cc1 ZINC000095560369 717138763 /nfs/dbraw/zinc/13/87/63/717138763.db2.gz LIZKSKBJHZXOMQ-SFAOOPHBSA-O 1 0 608.159 5.269 1 5 KKBFRO CC[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 ZINC000169352228 717156218 /nfs/dbraw/zinc/15/62/18/717156218.db2.gz QSZSGNOPAHYALR-WNFQYIGGSA-O 1 0 617.446 7.845 1 5 KKBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714283 717157183 /nfs/dbraw/zinc/15/71/83/717157183.db2.gz UKISAADYUGUMGQ-AHKZPQOWSA-N 1 0 553.686 6.697 1 5 KKBFRO COc1ccc(CC[N+](C)(C)[O-])cc1[C@H]1C=C(C)C[C@H](c2cc(CC[NH+](C)C)ccc2OC)[C@H]1C(C)(C)O ZINC000238770670 717163108 /nfs/dbraw/zinc/16/31/08/717163108.db2.gz JWVDPVKHXGNAST-QIBDARBMSA-N 1 0 524.746 5.529 1 5 KKBFRO O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253793185 717168584 /nfs/dbraw/zinc/16/85/84/717168584.db2.gz WAQFJNKEGRGXNP-NCJXQCSPSA-N 1 0 501.650 5.475 1 5 KKBFRO