smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCCC(=O)OCOc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O ZINC000002007867 561680531 /nfs/dbraw/zinc/68/05/31/561680531.db2.gz NMFRFVUAPBPBOV-UHFFFAOYSA-N 1 0 528.935 4.590 1 5 KJBFRO Cc1cnc2c(c1)cc1c3c2cc([N+](=O)[O-])cc3C(=O)N([C@H](C)CNCC[NH2+]C[C@@H](C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C1=O ZINC000003931432 561687528 /nfs/dbraw/zinc/68/75/28/561687528.db2.gz HIDLEXMCANMAQH-WOJBJXKFSA-N 1 0 689.685 4.514 1 5 KJBFRO COc1ccc([C@@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934445 561688251 /nfs/dbraw/zinc/68/82/51/561688251.db2.gz SPCTVFIJGVRIBZ-RPBOFIJWSA-N 1 0 539.585 4.710 1 5 KJBFRO C[N@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2nnn3c2c1c(=O)c1ccccc13 ZINC000003939087 561688979 /nfs/dbraw/zinc/68/89/79/561688979.db2.gz FGWARXSCGJFBCM-UHFFFAOYSA-N 1 0 582.668 4.822 1 5 KJBFRO C[N@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000005543911 561696467 /nfs/dbraw/zinc/69/64/67/561696467.db2.gz FYUVWJDOKZZZQI-UHFFFAOYSA-N 1 0 588.624 4.920 1 5 KJBFRO O=C(NCCC[NH2+]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000006005554 561701357 /nfs/dbraw/zinc/70/13/57/561701357.db2.gz QEPSPBLUFYZVAY-UHFFFAOYSA-N 1 0 573.609 4.969 1 5 KJBFRO C[N@@H+]1CCc2cc(Br)c(O)cc2[C@@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446583 561713084 /nfs/dbraw/zinc/71/30/84/561713084.db2.gz PAOQGQGDDFSBTF-QGZVFWFLSA-N 1 0 510.348 4.963 1 5 KJBFRO C[N@@H+]1CCc2cc(Br)c(O)cc2[C@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446586 561713080 /nfs/dbraw/zinc/71/30/80/561713080.db2.gz PAOQGQGDDFSBTF-KRWDZBQOSA-N 1 0 510.348 4.963 1 5 KJBFRO COc1ccc2c(c1)n(CCC[NH+]1CCSCC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O ZINC000013535109 561717915 /nfs/dbraw/zinc/71/79/15/561717915.db2.gz UYZCQKGIFUYUHT-UHFFFAOYSA-N 1 0 512.635 4.771 1 5 KJBFRO CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726837 561725008 /nfs/dbraw/zinc/72/50/08/561725008.db2.gz XLIXJRJKLPQLIE-MOBKVPTQSA-N 1 0 512.588 4.772 1 5 KJBFRO CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726840 561724973 /nfs/dbraw/zinc/72/49/73/561724973.db2.gz XLIXJRJKLPQLIE-HOGKFDNTSA-N 1 0 512.588 4.772 1 5 KJBFRO CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726843 561725003 /nfs/dbraw/zinc/72/50/03/561725003.db2.gz IPBFQVLUURGAQW-HOGKFDNTSA-N 1 0 512.588 4.772 1 5 KJBFRO CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726846 561724959 /nfs/dbraw/zinc/72/49/59/561724959.db2.gz IPBFQVLUURGAQW-MOBKVPTQSA-N 1 0 512.588 4.772 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)C[N@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726861 561724964 /nfs/dbraw/zinc/72/49/64/561724964.db2.gz ORRSPTDFFKAGTJ-MHECFPHRSA-N 1 0 524.574 4.544 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)C[N@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726864 561725048 /nfs/dbraw/zinc/72/50/48/561725048.db2.gz ORRSPTDFFKAGTJ-UUOWRZLLSA-N 1 0 524.574 4.544 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)C[N@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726867 561725037 /nfs/dbraw/zinc/72/50/37/561725037.db2.gz ORRSPTDFFKAGTJ-HOYKHHGWSA-N 1 0 524.574 4.544 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)C[N@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726870 561725060 /nfs/dbraw/zinc/72/50/60/561725060.db2.gz ORRSPTDFFKAGTJ-KOSHJBKYSA-N 1 0 524.574 4.544 1 5 KJBFRO O=[N+]([O-])c1ccc(NC[C@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013858613 561734464 /nfs/dbraw/zinc/73/44/64/561734464.db2.gz UKYLABUDOAWMFR-NDEPHWFRSA-N 1 0 524.612 4.876 1 5 KJBFRO O=[N+]([O-])c1ccc(NC[C@@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013858614 561734502 /nfs/dbraw/zinc/73/45/02/561734502.db2.gz UKYLABUDOAWMFR-MUUNZHRXSA-N 1 0 524.612 4.876 1 5 KJBFRO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 ZINC000014294576 561739366 /nfs/dbraw/zinc/73/93/66/561739366.db2.gz OZQHHXAYNRRVBN-JGCGQSQUSA-N 1 0 593.728 4.903 1 5 in-vivo KJBFRO NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc([N+](=O)[O-])ccc43)cc2F)c1 ZINC000014950679 561745696 /nfs/dbraw/zinc/74/56/96/561745696.db2.gz WUSRGHHERUYXLJ-UHFFFAOYSA-N 1 0 552.448 4.814 1 5 KJBFRO CCOC(=O)CCCCOc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000026270915 561777128 /nfs/dbraw/zinc/77/71/28/561777128.db2.gz KAACKOVINBOOMD-UHFFFAOYSA-N 1 0 504.631 4.592 1 5 KJBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)NCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026278265 561778567 /nfs/dbraw/zinc/77/85/67/561778567.db2.gz XFJMNDGLXLLIJF-UHFFFAOYSA-N 1 0 581.673 4.701 1 5 KJBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CCC(=O)OCc3ccccc3)ccc1n2C ZINC000026290739 561780522 /nfs/dbraw/zinc/78/05/22/561780522.db2.gz HWBMEZKQLKINAP-UHFFFAOYSA-N 1 0 566.658 4.909 1 5 KJBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](C)Cc1ccccc1 ZINC000026477443 561791330 /nfs/dbraw/zinc/79/13/30/561791330.db2.gz QBTBHHVDEHHUSH-SANMLTNESA-N 1 0 520.586 4.866 1 5 KJBFRO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](C)Cc1ccccc1 ZINC000026477454 561791319 /nfs/dbraw/zinc/79/13/19/561791319.db2.gz QBTBHHVDEHHUSH-AREMUKBSSA-N 1 0 520.586 4.866 1 5 KJBFRO C=C1[NH2+]C(=C)C(C(=O)OC[C@@H]2CCCCO2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCCN1C(=O)c2ccccc2S1(=O)=O ZINC000026480907 561791644 /nfs/dbraw/zinc/79/16/44/561791644.db2.gz ADWGHEQZNMDYED-ZCEBPYAASA-N 1 0 639.683 4.560 1 5 KJBFRO C=C1[NH2+]C(=C)C(C(=O)OC[C@@H]2CCCCO2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCCN1C(=O)c2ccccc2S1(=O)=O ZINC000026480915 561791639 /nfs/dbraw/zinc/79/16/39/561791639.db2.gz ADWGHEQZNMDYED-RHDVMARJSA-N 1 0 639.683 4.560 1 5 KJBFRO C=C1[NH2+]C(=C)C(C(=O)OC[C@H]2CCCCO2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCCN1C(=O)c2ccccc2S1(=O)=O ZINC000026480923 561791626 /nfs/dbraw/zinc/79/16/26/561791626.db2.gz ADWGHEQZNMDYED-CDAOMREXSA-N 1 0 639.683 4.560 1 5 KJBFRO C=C1[NH2+]C(=C)C(C(=O)OC[C@H]2CCCCO2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCCN1C(=O)c2ccccc2S1(=O)=O ZINC000026480932 561791682 /nfs/dbraw/zinc/79/16/82/561791682.db2.gz ADWGHEQZNMDYED-DSLZUCJSSA-N 1 0 639.683 4.560 1 5 KJBFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)cc1OC ZINC000026493504 561793929 /nfs/dbraw/zinc/79/39/29/561793929.db2.gz CLGOBZSEDITJOT-UHFFFAOYSA-N 1 0 552.631 4.671 1 5 KJBFRO CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1 ZINC000026569498 561797775 /nfs/dbraw/zinc/79/77/75/561797775.db2.gz PTHCOPQADBAWPG-LJAQVGFWSA-N 1 0 515.679 4.742 1 5 KJBFRO O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026578168 561802790 /nfs/dbraw/zinc/80/27/90/561802790.db2.gz LXFUZKSHNBGMLG-UHFFFAOYSA-N 1 0 615.078 4.603 1 5 KJBFRO CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1 ZINC000026734612 561817170 /nfs/dbraw/zinc/81/71/70/561817170.db2.gz YLUGVAMRGOIDDQ-JGCGQSQUSA-N 1 0 637.781 4.920 1 5 KJBFRO CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1 ZINC000026734616 561817156 /nfs/dbraw/zinc/81/71/56/561817156.db2.gz YLUGVAMRGOIDDQ-YTTGMZPUSA-N 1 0 637.781 4.920 1 5 KJBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026741140 561818113 /nfs/dbraw/zinc/81/81/13/561818113.db2.gz JVWKQXAZLLQLLV-VWLOTQADSA-O 1 0 502.632 4.593 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000026966854 561830094 /nfs/dbraw/zinc/83/00/94/561830094.db2.gz DYPZUUPZRIXBQY-RUZDIDTESA-N 1 0 536.585 4.688 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000026966865 561830099 /nfs/dbraw/zinc/83/00/99/561830099.db2.gz DYPZUUPZRIXBQY-VWLOTQADSA-N 1 0 536.585 4.688 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000026979968 561831264 /nfs/dbraw/zinc/83/12/64/561831264.db2.gz IMXUOEYOUNQNNP-RUZDIDTESA-N 1 0 536.585 4.688 1 5 KJBFRO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000026979976 561831255 /nfs/dbraw/zinc/83/12/55/561831255.db2.gz IMXUOEYOUNQNNP-VWLOTQADSA-N 1 0 536.585 4.688 1 5 KJBFRO O=c1c2c(CN3CC[NH2+]CC3)c(-c3ccc([N+](=O)[O-])cc3)sc2n(Cc2c(F)cccc2F)c(=O)n1-c1ccccc1 ZINC000027190072 561843420 /nfs/dbraw/zinc/84/34/20/561843420.db2.gz HVWFICMADVGIAQ-UHFFFAOYSA-N 1 0 589.624 4.521 1 5 KJBFRO CCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563048 561871190 /nfs/dbraw/zinc/87/11/90/561871190.db2.gz HVJHLWDXQXIFIC-GTPRLXIXSA-N 1 0 604.704 4.946 1 5 KJBFRO CCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563050 561871154 /nfs/dbraw/zinc/87/11/54/561871154.db2.gz HVJHLWDXQXIFIC-OOVLPZSHSA-N 1 0 604.704 4.946 1 5 KJBFRO COc1ccc([C@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736844 561882044 /nfs/dbraw/zinc/88/20/44/561882044.db2.gz SPCTVFIJGVRIBZ-JWQCQUIFSA-N 1 0 539.585 4.710 1 5 KJBFRO COc1ccc([C@@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736851 561882063 /nfs/dbraw/zinc/88/20/63/561882063.db2.gz SPCTVFIJGVRIBZ-DQEYMECFSA-N 1 0 539.585 4.710 1 5 KJBFRO COc1ccc([C@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736857 561882003 /nfs/dbraw/zinc/88/20/03/561882003.db2.gz SPCTVFIJGVRIBZ-LOSJGSFVSA-N 1 0 539.585 4.710 1 5 KJBFRO NC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1 ZINC000027866981 561887866 /nfs/dbraw/zinc/88/78/66/561887866.db2.gz RUSZLVVGINUNMH-NDEPHWFRSA-N 1 0 528.678 4.569 1 5 KJBFRO CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(c3)oc(=O)cc4[N+]3(C)CCNCC3)nc(N)c12 ZINC000027983932 561892074 /nfs/dbraw/zinc/89/20/74/561892074.db2.gz XTZVDDRIGOOTAZ-UHFFFAOYSA-N 1 0 567.457 4.706 1 5 KJBFRO CC[N@H+](CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)Cc1ccccc1 ZINC000028520868 561929053 /nfs/dbraw/zinc/92/90/53/561929053.db2.gz UNFVIIRKPCNDNB-UHFFFAOYSA-N 1 0 511.578 4.971 1 5 KJBFRO O=C([O-])[C@@H](CC1CCC1)[N@@H+]1C[C@H](C[NH+]2CCC(c3cnc4ccc([N+](=O)[O-])cn43)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028521499 561929326 /nfs/dbraw/zinc/92/93/26/561929326.db2.gz QMFXDZUGEYPXTL-HUROMRQRSA-N 1 0 549.647 4.920 1 5 KJBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000028525240 561931206 /nfs/dbraw/zinc/93/12/06/561931206.db2.gz AEIIUJJQHJHHGW-VSJLXWSYSA-N 1 0 642.927 4.941 1 5 KJBFRO CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O ZINC000028525241 561931239 /nfs/dbraw/zinc/93/12/39/561931239.db2.gz QYMUFMXHGNOBEK-FZNHDDJXSA-N 1 0 686.980 4.958 1 5 KJBFRO CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O ZINC000028527900 561932679 /nfs/dbraw/zinc/93/26/79/561932679.db2.gz PQHNDBBZCBODHR-JFHPUIQFSA-N 1 0 562.793 4.672 1 5 KJBFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000028636660 561941425 /nfs/dbraw/zinc/94/14/25/561941425.db2.gz JQZFAWBWTJIYCS-HHHXNRCGSA-N 1 0 551.651 4.638 1 5 KJBFRO CC(=O)OCCCc1cc2c3cc(/C=C/C(=O)N4CCOCC4)ccc3[n+](C)c3c4ccccc4n(C)c(c1)c23 ZINC000028639001 561942425 /nfs/dbraw/zinc/94/24/25/561942425.db2.gz MSSLNSPEJIXKMO-ACCUITESSA-N 1 0 536.652 4.830 1 5 KJBFRO O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000028714035 561954395 /nfs/dbraw/zinc/95/43/95/561954395.db2.gz ZKYTVYVWGGGGKJ-UHFFFAOYSA-N 1 0 545.471 4.690 1 5 KJBFRO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 ZINC000028759508 561957622 /nfs/dbraw/zinc/95/76/22/561957622.db2.gz OZQHHXAYNRRVBN-YTTGMZPUSA-N 1 0 593.728 4.903 1 5 in-vivo KJBFRO C[NH+](CCCNC(=O)c1cccc2nc3ccccc3nc21)CCCNC(=O)c1cccc2nc3ccccc3nc21 ZINC000028765872 561959675 /nfs/dbraw/zinc/95/96/75/561959675.db2.gz RHHFCVYGXZADGV-UHFFFAOYSA-N 1 0 557.658 4.751 1 5 KJBFRO COc1ccc2nc3c(cccc3C(=O)NCCC[NH+](C)CCCNC(=O)c3cccc4nc5cc(OC)ccc5nc43)nc2c1 ZINC000028765886 561959687 /nfs/dbraw/zinc/95/96/87/561959687.db2.gz RKQMNUZTCCNOKL-UHFFFAOYSA-N 1 0 617.710 4.768 1 5 KJBFRO CN(C)c1cccc2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6cccc(N(C)C)c6nc54)c3nc21 ZINC000028766307 561959704 /nfs/dbraw/zinc/95/97/04/561959704.db2.gz LHSOMAYQCUPPHP-UHFFFAOYSA-N 1 0 643.796 4.883 1 5 KJBFRO COc1cccc2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6cccc(OC)c6nc54)c3nc21 ZINC000028767086 561959802 /nfs/dbraw/zinc/95/98/02/561959802.db2.gz BXFDABQLUWDAFX-UHFFFAOYSA-N 1 0 617.710 4.768 1 5 KJBFRO COc1ccc2nc3cccc(C(=O)NCCC[NH+](C)CCCNC(=O)c4cccc5nc6ccc(OC)cc6nc54)c3nc2c1 ZINC000028767821 561960071 /nfs/dbraw/zinc/96/00/71/561960071.db2.gz RXROHBZACNSNBE-UHFFFAOYSA-N 1 0 617.710 4.768 1 5 KJBFRO Cc1c(C[N@H+](CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(C)ccnc3C)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897880 561979415 /nfs/dbraw/zinc/97/94/15/561979415.db2.gz DPJRLWYYOBWEIH-UHFFFAOYSA-N 1 0 600.695 4.893 1 5 KJBFRO CC/[NH+]=c1/cc2oc3cc(NCCCC(=O)N[C@H](C(=O)OC)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058972 561995439 /nfs/dbraw/zinc/99/54/39/561995439.db2.gz IHSVUUCUAAHZDN-RIPCIUMVSA-N 1 0 502.615 4.821 1 5 KJBFRO CC/[NH+]=c1/cc2oc3cc(NCCCC(=O)N[C@@H](C(=O)OC)C(C)C)c4ccccc4c3nc-2cc1C ZINC000029058977 561995434 /nfs/dbraw/zinc/99/54/34/561995434.db2.gz IHSVUUCUAAHZDN-MQROPUAKSA-N 1 0 502.615 4.821 1 5 KJBFRO O=C1Nc2ccccc2[C@]12[N@H+]1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126869 561999076 /nfs/dbraw/zinc/99/90/76/561999076.db2.gz JFCPPVRBSYLSJJ-ASZYYYDVSA-N 1 0 520.589 4.931 1 5 KJBFRO O=C1Nc2ccccc2[C@]12[N@H+]1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126870 561999036 /nfs/dbraw/zinc/99/90/36/561999036.db2.gz JFCPPVRBSYLSJJ-LAKWIPNFSA-N 1 0 520.589 4.931 1 5 KJBFRO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CC[NH+](C)CC1 ZINC000029135789 562004518 /nfs/dbraw/zinc/00/45/18/562004518.db2.gz XIAPVNDAOMFCDE-UHFFFAOYSA-N 1 0 618.742 4.967 1 5 KJBFRO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CC[NH+](C)CC1 ZINC000029135791 562004477 /nfs/dbraw/zinc/00/44/77/562004477.db2.gz IOGHGRWQKSUBIK-UHFFFAOYSA-N 1 0 648.768 4.976 1 5 KJBFRO Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCCN4CC[NH+](C)CC4)c(F)c3)ncc2c1=O ZINC000029135897 562004694 /nfs/dbraw/zinc/00/46/94/562004694.db2.gz ATAXRSLEVBMIFF-UHFFFAOYSA-N 1 0 592.679 4.707 1 5 KJBFRO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CC[NH+](C)CC1 ZINC000029135950 562004666 /nfs/dbraw/zinc/00/46/66/562004666.db2.gz UOOYLPNPSPMGPL-UHFFFAOYSA-N 1 0 604.715 4.577 1 5 KJBFRO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CC[NH+](C)CC1 ZINC000029135952 562004681 /nfs/dbraw/zinc/00/46/81/562004681.db2.gz SEBJMEOEEFXHFF-UHFFFAOYSA-N 1 0 634.741 4.585 1 5 KJBFRO Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCC[NH+](C)C)cc3)ncc2c1=O ZINC000029135996 562004687 /nfs/dbraw/zinc/00/46/87/562004687.db2.gz MRZJQHJHMLBKTE-UHFFFAOYSA-N 1 0 519.609 4.882 1 5 KJBFRO Cc1cccc2nc3cccc(C(=O)NCCN(C)CC[N@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029208967 562005545 /nfs/dbraw/zinc/00/55/45/562005545.db2.gz ADXMHZOFVYEIOA-UHFFFAOYSA-N 1 0 614.754 4.520 1 5 KJBFRO Cc1cccc2nc3cccc(C(=O)NCCCNCC[NH2+]CCCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029210945 562005775 /nfs/dbraw/zinc/00/57/75/562005775.db2.gz DLJZWLIXFWXLNJ-UHFFFAOYSA-N 1 0 614.754 4.615 1 5 KJBFRO Cc1cccc2nc3cccc(C(=O)NCCN(C)CCC[N@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212828 562006007 /nfs/dbraw/zinc/00/60/07/562006007.db2.gz QTPXBZWTQKSIIQ-UHFFFAOYSA-N 1 0 628.781 4.910 1 5 investigational KJBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000029345064 562015998 /nfs/dbraw/zinc/01/59/98/562015998.db2.gz DZEZXWSJRQPUTM-SYWZTQOGSA-N 1 0 590.677 4.556 1 5 KJBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000029345067 562015989 /nfs/dbraw/zinc/01/59/89/562015989.db2.gz DZEZXWSJRQPUTM-KRMIOCCOSA-N 1 0 590.677 4.556 1 5 KJBFRO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4ccccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029406171 562020703 /nfs/dbraw/zinc/02/07/03/562020703.db2.gz VAONIWCBKNXYMU-NHCUHLMSSA-N 1 0 629.673 4.903 1 5 KJBFRO COc1ccc2cc3c4c(cccc4C(=O)N([C@H](C)C[NH2+]CCNC[C@@H](C)N4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)C3=O)c2c1 ZINC000029408458 562021207 /nfs/dbraw/zinc/02/12/07/562021207.db2.gz OZDKHRQMGGLLFT-NHCUHLMSSA-N 1 0 659.699 4.911 1 5 KJBFRO CO[C@]1(OC(=O)CCC[NH+](C)C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000029546710 562030074 /nfs/dbraw/zinc/03/00/74/562030074.db2.gz JOWADOXGSGLCGR-MWOZDUBJSA-N 1 0 552.631 4.979 1 5 KJBFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2ncn(Cc3cc([N+](=O)[O-])ccc3F)c2c(Br)c1 ZINC000036330281 562055510 /nfs/dbraw/zinc/05/55/10/562055510.db2.gz WSCOXSNJXMBLQJ-UHFFFAOYSA-N 1 0 584.474 4.795 1 5 KJBFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2c(ncn2Cc2cc([N+](=O)[O-])ccc2F)c(Br)c1 ZINC000036330284 562055526 /nfs/dbraw/zinc/05/55/26/562055526.db2.gz DPOGHMDTOBNNGF-UHFFFAOYSA-N 1 0 584.474 4.795 1 5 KJBFRO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2CCc2ccccc21 ZINC000040393542 562074089 /nfs/dbraw/zinc/07/40/89/562074089.db2.gz AQURMEIWPYGRPB-UHFFFAOYSA-N 1 0 512.654 4.886 1 5 KJBFRO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21 ZINC000040866837 562081574 /nfs/dbraw/zinc/08/15/74/562081574.db2.gz RGWWTHDDTJREMB-UHFFFAOYSA-N 1 0 500.599 4.893 1 5 KJBFRO COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CC[N@H+](Cc1ccccc1)C(C)C)c2=O)OCO4 ZINC000040977112 562087330 /nfs/dbraw/zinc/08/73/30/562087330.db2.gz DZLDJQBAQHBREM-UHFFFAOYSA-N 1 0 526.593 4.754 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000042851051 717127845 /nfs/dbraw/zinc/12/78/45/717127845.db2.gz GVAQMKQFUDBPGS-JWVBLVJJSA-O 1 0 608.115 4.514 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000042921156 717127813 /nfs/dbraw/zinc/12/78/13/717127813.db2.gz TUALQYYQCKHTLD-LTVJXLJASA-O 1 0 608.115 4.514 1 5 KJBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1 ZINC000042921393 717127837 /nfs/dbraw/zinc/12/78/37/717127837.db2.gz GSVREIJRMHEFJP-JDXGNMNLSA-O 1 0 577.746 4.606 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000042921739 717127736 /nfs/dbraw/zinc/12/77/36/717127736.db2.gz GRIVDARKNIXUML-JWVBLVJJSA-O 1 0 608.115 4.514 1 5 KJBFRO CC[NH+](CC)CCNC(=O)c1c2cc(I)ccc2nc2ccc(I)cc21 ZINC000044280577 562652925 /nfs/dbraw/zinc/65/29/25/562652925.db2.gz AMCYANBCZPCWKM-UHFFFAOYSA-N 1 0 573.216 4.669 1 5 KJBFRO COc1cc(/C=C/C(=O)Nc2ccc(CC[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)c([N+](=O)[O-])cc1OC ZINC000044417121 562657079 /nfs/dbraw/zinc/65/70/79/562657079.db2.gz HJSBLJRBBRYJDI-JXMROGBWSA-N 1 0 547.608 4.882 1 5 KJBFRO CN(CC[NH+](C)C)c1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-] ZINC000045298473 562660381 /nfs/dbraw/zinc/66/03/81/562660381.db2.gz HIUVSWRXQLARSW-AWNIVKPZSA-N 1 0 518.549 4.638 1 5 KJBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC ZINC000049112034 562664559 /nfs/dbraw/zinc/66/45/59/562664559.db2.gz ZWSYVXUTWLOAGF-IBGZPJMESA-N 1 0 520.593 4.875 1 5 KJBFRO COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC ZINC000049113709 562664659 /nfs/dbraw/zinc/66/46/59/562664659.db2.gz ZWSYVXUTWLOAGF-LJQANCHMSA-N 1 0 520.593 4.875 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000049639763 717130111 /nfs/dbraw/zinc/13/01/11/717130111.db2.gz GMGHBSHBCGMTKY-WSRODCCKSA-O 1 0 641.667 4.879 1 5 KJBFRO C[NH+]1CCN(c2cccc(-c3nnc(-c4ccc(OCC(=O)NCc5cccc(C(F)(F)F)c5)c([N+](=O)[O-])c4)o3)c2)CC1 ZINC000049745098 562673669 /nfs/dbraw/zinc/67/36/69/562673669.db2.gz GRCKUZQUWURGTG-UHFFFAOYSA-N 1 0 596.566 4.778 1 5 KJBFRO C[NH+]1CCN(c2cccc(-c3nnc(-c4ccc(OCC(=O)NCc5ccc(C(F)(F)F)cc5)c([N+](=O)[O-])c4)o3)c2)CC1 ZINC000049746832 562674617 /nfs/dbraw/zinc/67/46/17/562674617.db2.gz CHUXOTDLUQHCPF-UHFFFAOYSA-N 1 0 596.566 4.778 1 5 KJBFRO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777648 562680354 /nfs/dbraw/zinc/68/03/54/562680354.db2.gz ATZADORLXNSGND-SJBQFGBUSA-N 1 0 548.684 4.732 1 5 KJBFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777649 562680345 /nfs/dbraw/zinc/68/03/45/562680345.db2.gz ATZADORLXNSGND-YNNKJJCMSA-N 1 0 548.684 4.732 1 5 KJBFRO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777650 562680337 /nfs/dbraw/zinc/68/03/37/562680337.db2.gz ATZADORLXNSGND-SRVGMEOJSA-N 1 0 548.684 4.732 1 5 KJBFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777651 562680329 /nfs/dbraw/zinc/68/03/29/562680329.db2.gz ATZADORLXNSGND-VOGKQTDESA-N 1 0 548.684 4.732 1 5 KJBFRO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CCCC[C@@H]2C1 ZINC000049778063 562680821 /nfs/dbraw/zinc/68/08/21/562680821.db2.gz MQUYWWKLAOXOOD-QJGCUMMJSA-N 1 0 548.684 4.589 1 5 KJBFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CCCC[C@@H]2C1 ZINC000049778064 562680854 /nfs/dbraw/zinc/68/08/54/562680854.db2.gz MQUYWWKLAOXOOD-LXEATBNUSA-N 1 0 548.684 4.589 1 5 KJBFRO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000049778065 562680866 /nfs/dbraw/zinc/68/08/66/562680866.db2.gz MQUYWWKLAOXOOD-ZGZOUGAKSA-N 1 0 548.684 4.589 1 5 KJBFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000049778066 562680823 /nfs/dbraw/zinc/68/08/23/562680823.db2.gz MQUYWWKLAOXOOD-SAYRZEODSA-N 1 0 548.684 4.589 1 5 KJBFRO COc1ccc2cc3[n+](cc2c1OCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2 ZINC000049803033 562685983 /nfs/dbraw/zinc/68/59/83/562685983.db2.gz LIDBCEVCQGCJNE-UHFFFAOYSA-N 1 0 501.515 4.844 1 5 KJBFRO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCC[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000049808649 562686701 /nfs/dbraw/zinc/68/67/01/562686701.db2.gz BVJGLTBEYDJFOS-KPKJPENVSA-N 1 0 541.652 4.871 1 5 KJBFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)NCCC2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000049833342 562687725 /nfs/dbraw/zinc/68/77/25/562687725.db2.gz ZOVXBMODXBZWHZ-PXLJZGITSA-N 1 0 671.839 4.978 1 5 KJBFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCCC2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000049833343 562687717 /nfs/dbraw/zinc/68/77/17/562687717.db2.gz ZOVXBMODXBZWHZ-OIDHKYIRSA-N 1 0 671.839 4.978 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000049850707 717130513 /nfs/dbraw/zinc/13/05/13/717130513.db2.gz BATVXAHTJHXAJQ-JWVBLVJJSA-O 1 0 652.566 4.623 1 5 KJBFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000049881510 562690852 /nfs/dbraw/zinc/69/08/52/562690852.db2.gz QLRJEVFZKALGGN-NRFANRHFSA-N 1 0 568.479 4.758 1 5 KJBFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)NCC2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000049898582 562692660 /nfs/dbraw/zinc/69/26/60/562692660.db2.gz XCNHAIOHLRKIMV-HEVIKAOCSA-N 1 0 657.812 4.587 1 5 KJBFRO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCC2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000049898583 562692666 /nfs/dbraw/zinc/69/26/66/562692666.db2.gz XCNHAIOHLRKIMV-SZAHLOSFSA-N 1 0 657.812 4.587 1 5 KJBFRO COc1ccc(C[N@H+](C)C[C@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918002 562694333 /nfs/dbraw/zinc/69/43/33/562694333.db2.gz FDEQJOGPEDMRCK-QHCPKHFHSA-N 1 0 597.668 4.831 1 5 KJBFRO COc1ccc(C[N@H+](C)C[C@@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918003 562694315 /nfs/dbraw/zinc/69/43/15/562694315.db2.gz FDEQJOGPEDMRCK-HSZRJFAPSA-N 1 0 597.668 4.831 1 5 KJBFRO O=[N+]([O-])c1cccc(CN(CC[NH2+]CCCO)Cc2cccc(CN(Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000049925443 562694738 /nfs/dbraw/zinc/69/47/38/562694738.db2.gz MPJIBMOXDFIANN-UHFFFAOYSA-N 1 0 643.701 4.983 1 5 KJBFRO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21 ZINC000049952311 562695771 /nfs/dbraw/zinc/69/57/71/562695771.db2.gz ATZADORLXNSGND-JCUKEYOKSA-N 1 0 548.684 4.732 1 5 KJBFRO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21 ZINC000049952312 562695758 /nfs/dbraw/zinc/69/57/58/562695758.db2.gz ATZADORLXNSGND-FQFFBEATSA-N 1 0 548.684 4.732 1 5 KJBFRO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CC[NH+](C)CC1 ZINC000053199492 562696490 /nfs/dbraw/zinc/69/64/90/562696490.db2.gz WZMNAAQWSDHSHF-UHFFFAOYSA-N 1 0 560.662 4.702 1 5 KJBFRO COc1ccc(Cl)cc1-n1c2nc3ccccc3n2c2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)ncc2c1=O ZINC000053206630 562696504 /nfs/dbraw/zinc/69/65/04/562696504.db2.gz FDPLIHXZXBGSNP-UHFFFAOYSA-N 1 0 567.053 4.739 1 5 KJBFRO Cc1sc2nc(SCCC[NH+]3CCN(c4nc5ccccc5c5ccccc54)CC3)n(N)c(=O)c2c1C ZINC000059854416 562702441 /nfs/dbraw/zinc/70/24/41/562702441.db2.gz IQKPITCNSNNYNB-UHFFFAOYSA-N 1 0 530.723 4.794 1 5 KJBFRO C[C@@](C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1 ZINC000068197050 562715909 /nfs/dbraw/zinc/71/59/09/562715909.db2.gz NSUXHNATZRCPHE-VEERZVHFSA-N 1 0 507.680 4.852 1 5 KJBFRO Cn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3C[C@H](CO)c4c3cc(N)c3ccccc43)cc2)ccc1[N+](=O)[O-] ZINC000073224388 562736633 /nfs/dbraw/zinc/73/66/33/562736633.db2.gz BTLNFMIUQUKBFU-MEWQITQSSA-N 1 0 540.644 4.581 1 5 KJBFRO Cn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3C[C@@H](CO)c4c3cc(N)c3ccccc43)cc2)ccc1[N+](=O)[O-] ZINC000073224389 562736659 /nfs/dbraw/zinc/73/66/59/562736659.db2.gz BTLNFMIUQUKBFU-UXZSZYKQSA-N 1 0 540.644 4.581 1 5 KJBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178419 562741680 /nfs/dbraw/zinc/74/16/80/562741680.db2.gz BDHIAJRXXMVUAK-UHFFFAOYSA-N 1 0 707.745 4.805 1 5 KJBFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082182102 562742061 /nfs/dbraw/zinc/74/20/61/562742061.db2.gz KMASLSQIKWDMSV-UHFFFAOYSA-N 1 0 735.755 4.722 1 5 KJBFRO O=C(C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC([NH+]2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000084619487 562745283 /nfs/dbraw/zinc/74/52/83/562745283.db2.gz GPCYKDRGWZBQPR-LJAQVGFWSA-N 1 0 652.196 4.934 1 5 KJBFRO O=C([C@H]1CCCC[N@@H+]1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669924 562748114 /nfs/dbraw/zinc/74/81/14/562748114.db2.gz DCRSULWZBOQRND-GDLZYMKVSA-N 1 0 510.638 4.986 1 5 KJBFRO O=C([C@@H]1CCCC[N@@H+]1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669925 562748131 /nfs/dbraw/zinc/74/81/31/562748131.db2.gz DCRSULWZBOQRND-LJAQVGFWSA-N 1 0 510.638 4.986 1 5 KJBFRO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000084758865 562752775 /nfs/dbraw/zinc/75/27/75/562752775.db2.gz AWFFUIWXPFQCTE-HXUWFJFHSA-N 1 0 500.646 4.920 1 5 KJBFRO CC[NH2+]COc1cc(OC)c2c3c1ccc1cc4c(c(c13)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567579 560070371 /nfs/dbraw/zinc/07/03/71/560070371.db2.gz HRHJHPRRZPVCNC-JRPXNJEYSA-N 1 0 531.605 4.978 1 5 biogenic,in-vitro KJBFRO COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)=NO2 ZINC000085736917 717136935 /nfs/dbraw/zinc/13/69/35/717136935.db2.gz VEDYDCILGPEVAY-VWNXMTODSA-O 1 0 760.136 4.767 1 5 KJBFRO CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc([C@H](O)[NH2+]C)c21 ZINC000087672114 562753506 /nfs/dbraw/zinc/75/35/06/562753506.db2.gz UYCUMHKDVRZHMW-QFIPXVFZSA-N 1 0 530.651 4.786 1 5 KJBFRO CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc([C@@H](O)[NH2+]C)c21 ZINC000087672115 562753511 /nfs/dbraw/zinc/75/35/11/562753511.db2.gz UYCUMHKDVRZHMW-JOCHJYFZSA-N 1 0 530.651 4.786 1 5 KJBFRO Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCC[NH2+]CCCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000095549072 562759711 /nfs/dbraw/zinc/75/97/11/562759711.db2.gz UOOREIMJDPIWED-UHFFFAOYSA-N 1 0 732.565 4.990 1 5 KJBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1 ZINC000095561744 562763457 /nfs/dbraw/zinc/76/34/57/562763457.db2.gz QUPJVYNMOIZXHG-NDEPHWFRSA-O 1 0 582.121 4.736 1 5 KJBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1 ZINC000095562653 562763748 /nfs/dbraw/zinc/76/37/48/562763748.db2.gz VJTPWZBBLMLRGU-LJAQVGFWSA-O 1 0 565.735 4.559 1 5 KJBFRO CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000095563710 562764076 /nfs/dbraw/zinc/76/40/76/562764076.db2.gz NTXIFNZVYVWYBG-JBVCSEDXSA-O 1 0 591.773 4.852 1 5 KJBFRO 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-])o3)C(=O)O[C@@]21C ZINC000095608860 562783749 /nfs/dbraw/zinc/78/37/49/562783749.db2.gz JOFSVIIIBARHRV-AIJATINNSA-N 1 0 762.898 4.651 1 5 KJBFRO 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(NCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095615386 562787255 /nfs/dbraw/zinc/78/72/55/562787255.db2.gz PBKLCFHKRDHRMJ-JBSIADLXSA-N 1 0 746.899 4.544 1 5 KJBFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc32)C1=O ZINC000096285520 562795812 /nfs/dbraw/zinc/79/58/12/562795812.db2.gz MPBAYUHXOUYQBZ-SIBVEZHUSA-N 1 0 660.525 4.805 1 5 KJBFRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000096903509 562797957 /nfs/dbraw/zinc/79/79/57/562797957.db2.gz JVWKQXAZLLQLLV-RUZDIDTESA-O 1 0 502.632 4.593 1 5 KJBFRO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)/C=C/C[NH+](C)C ZINC000096928303 562802836 /nfs/dbraw/zinc/80/28/36/562802836.db2.gz IIVNGIXEDCYEJP-VQHVLOKHSA-N 1 0 554.003 4.930 1 5 KJBFRO COc1ccc(C(=O)Oc2c(OC)ccc3c4ccc5c6c(cc7c5c4[n+](cc32)CC7)OCO6)cc1[N+](=O)[O-] ZINC000096935110 562804032 /nfs/dbraw/zinc/80/40/32/562804032.db2.gz LSPAHNOQGAZWNQ-UHFFFAOYSA-N 1 0 525.493 4.863 1 5 KJBFRO COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OC(=O)c1cc(OC)c(OC)c(OC)c1)CC6)OCO5 ZINC000096935111 562804028 /nfs/dbraw/zinc/80/40/28/562804028.db2.gz QOVNTKAMXWILNX-UHFFFAOYSA-N 1 0 540.548 4.972 1 5 KJBFRO COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)CC6)OCO5 ZINC000096937416 562804215 /nfs/dbraw/zinc/80/42/15/562804215.db2.gz IMEMUULEGPGPKE-UHFFFAOYSA-N 1 0 513.457 4.994 1 5 KJBFRO C[NH+]1C(C)(C)CC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1(C)C ZINC000096939888 562804795 /nfs/dbraw/zinc/80/47/95/562804795.db2.gz JTCVAVQLAMMQOH-UHFFFAOYSA-N 1 0 510.547 4.835 1 5 KJBFRO O=C(NC1CC[NH+](CCCC(F)(F)F)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096939894 562804809 /nfs/dbraw/zinc/80/48/09/562804809.db2.gz YIANECGNZCNIMJ-UHFFFAOYSA-N 1 0 550.490 4.990 1 5 KJBFRO O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940103 562804859 /nfs/dbraw/zinc/80/48/59/562804859.db2.gz RBMPHTKUOROGNR-UHFFFAOYSA-N 1 0 522.558 4.980 1 5 KJBFRO O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940106 562804870 /nfs/dbraw/zinc/80/48/70/562804870.db2.gz QIDDPNNWPFWMRX-UHFFFAOYSA-N 1 0 508.531 4.590 1 5 KJBFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940123 562804867 /nfs/dbraw/zinc/80/48/67/562804867.db2.gz FHLSFJTYUGIPLQ-UHFFFAOYSA-N 1 0 530.537 4.848 1 5 KJBFRO O=C1Nc2ccccc2[C@]12[N@H+]1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065442 562805155 /nfs/dbraw/zinc/80/51/55/562805155.db2.gz JFCPPVRBSYLSJJ-POZRDHEVSA-N 1 0 520.589 4.931 1 5 KJBFRO O=C1Nc2ccccc2[C@]12[N@H+]1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065443 562805139 /nfs/dbraw/zinc/80/51/39/562805139.db2.gz JFCPPVRBSYLSJJ-QJJDOSOUSA-N 1 0 520.589 4.931 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CC(=O)N2C(=O)c3ccccc3C2=O)c2sc3ccccc3c(=O)c12 ZINC000100892304 562808440 /nfs/dbraw/zinc/80/84/40/562808440.db2.gz WDFDJYHAQAUQRD-UHFFFAOYSA-N 1 0 513.619 4.534 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c2sc3ccccc3c(=O)c12 ZINC000100894029 562808502 /nfs/dbraw/zinc/80/85/02/562808502.db2.gz HCNCODJMELKDGB-UHFFFAOYSA-N 1 0 521.664 4.513 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)c2sc3ccccc3c(=O)c12 ZINC000100894281 562808489 /nfs/dbraw/zinc/80/84/89/562808489.db2.gz SQTBIGSETRUWMG-UHFFFAOYSA-N 1 0 525.696 4.656 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccc(C)cc2)c2sc3ccccc3c(=O)c12 ZINC000100895169 562808487 /nfs/dbraw/zinc/80/84/87/562808487.db2.gz NOZVNHYZNBQXOH-UHFFFAOYSA-N 1 0 509.697 4.955 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccc(F)cc2)c2sc3ccccc3c(=O)c12 ZINC000101297650 562810263 /nfs/dbraw/zinc/81/02/63/562810263.db2.gz XDHGEHJUMSNSAV-UHFFFAOYSA-N 1 0 513.660 4.786 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CN(C)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12 ZINC000101507262 562811073 /nfs/dbraw/zinc/81/10/73/562811073.db2.gz JNSJWQOIMXINNO-UHFFFAOYSA-N 1 0 509.697 4.989 1 5 KJBFRO Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[N@@H+](C)CCCN1C(=O)c4cccc5cccc(c54)C1=O)nnn32 ZINC000101729345 562812055 /nfs/dbraw/zinc/81/20/55/562812055.db2.gz JVUZKRFOMAISMS-UHFFFAOYSA-N 1 0 558.642 4.715 1 5 KJBFRO CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2)c2sc3ccc(OC)cc3c(=O)c12 ZINC000102210137 562812933 /nfs/dbraw/zinc/81/29/33/562812933.db2.gz GDWYXPAXEGGBQE-UHFFFAOYSA-N 1 0 525.696 4.656 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114097905 562827518 /nfs/dbraw/zinc/82/75/18/562827518.db2.gz FFPFFKYJNTXREG-OAQYLSRUSA-N 1 0 502.011 4.916 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000114098652 562827526 /nfs/dbraw/zinc/82/75/26/562827526.db2.gz LIVGZCDNFJHPIQ-OAQYLSRUSA-N 1 0 502.011 4.916 1 5 KJBFRO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000114099042 562827631 /nfs/dbraw/zinc/82/76/31/562827631.db2.gz LZTGDRKTLBTVDI-HXUWFJFHSA-N 1 0 532.037 4.925 1 5 KJBFRO COc1c(C[NH2+]C[C@@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)cccc1[N+](=O)[O-] ZINC000114099617 562827634 /nfs/dbraw/zinc/82/76/34/562827634.db2.gz MMNQWRNHESEYOL-GOSISDBHSA-N 1 0 520.026 4.829 1 5 KJBFRO COc1c(C[NH2+]C[C@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)cccc1[N+](=O)[O-] ZINC000114099619 562827648 /nfs/dbraw/zinc/82/76/48/562827648.db2.gz MMNQWRNHESEYOL-SFHVURJKSA-N 1 0 520.026 4.829 1 5 KJBFRO COc1c(C[N@@H+]2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000114099643 562827612 /nfs/dbraw/zinc/82/76/12/562827612.db2.gz IWFUMAQNDIKXDX-OAQYLSRUSA-N 1 0 532.037 4.925 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000114100340 562827698 /nfs/dbraw/zinc/82/76/98/562827698.db2.gz JFGTUPRYAUEKHM-HXUWFJFHSA-N 1 0 547.008 4.824 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000114100482 562827724 /nfs/dbraw/zinc/82/77/24/562827724.db2.gz JKWGQIRGVLXYAI-OAQYLSRUSA-N 1 0 502.011 4.916 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)C[NH2+]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000114100605 562827719 /nfs/dbraw/zinc/82/77/19/562827719.db2.gz YKBJQNDQLCUWIZ-KRWDZBQOSA-N 1 0 534.997 4.728 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)C[NH2+]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000114100607 562827693 /nfs/dbraw/zinc/82/76/93/562827693.db2.gz YKBJQNDQLCUWIZ-QGZVFWFLSA-N 1 0 534.997 4.728 1 5 KJBFRO COc1ccc(C[N@@H+]2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cc1[N+](=O)[O-] ZINC000114100897 562827819 /nfs/dbraw/zinc/82/78/19/562827819.db2.gz CGSHYJZDKOXBBM-OAQYLSRUSA-N 1 0 532.037 4.925 1 5 KJBFRO COc1ccc([N+](=O)[O-])cc1C[NH2+]C[C@@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C ZINC000148794683 562841858 /nfs/dbraw/zinc/84/18/58/562841858.db2.gz VOGDVMXBEXCLJC-GOSISDBHSA-N 1 0 520.026 4.829 1 5 KJBFRO COc1ccc([N+](=O)[O-])cc1C[NH2+]C[C@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C ZINC000148794911 562841831 /nfs/dbraw/zinc/84/18/31/562841831.db2.gz VOGDVMXBEXCLJC-SFHVURJKSA-N 1 0 520.026 4.829 1 5 KJBFRO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CC[N@H+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000148799835 562841840 /nfs/dbraw/zinc/84/18/40/562841840.db2.gz JFGTUPRYAUEKHM-FQEVSTJZSA-N 1 0 547.008 4.824 1 5 KJBFRO COc1c(C[N@@H+]2CC[C@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000148803197 562841814 /nfs/dbraw/zinc/84/18/14/562841814.db2.gz IWFUMAQNDIKXDX-NRFANRHFSA-N 1 0 532.037 4.925 1 5 KJBFRO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CC[C@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000148803883 562841865 /nfs/dbraw/zinc/84/18/65/562841865.db2.gz LZTGDRKTLBTVDI-FQEVSTJZSA-N 1 0 532.037 4.925 1 5 KJBFRO O=c1c2ccccc2n2cnc3ccc(NCCCN4CCN(CCCN5C(=O)c6cccc7c([N+](=O)[O-])ccc(c67)C5=O)CC4)c1c32 ZINC000150545066 562844378 /nfs/dbraw/zinc/84/43/78/562844378.db2.gz BEHKALZQLVCDBP-UHFFFAOYSA-N 1 0 643.704 4.606 1 5 KJBFRO O=C(/C=C/[C@@H]1CCC[NH2+]1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322643 562856831 /nfs/dbraw/zinc/85/68/31/562856831.db2.gz VLELXNRHHWXFHT-BXKJMJEDSA-N 1 0 554.573 4.731 1 5 KJBFRO Cc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(=Nc3ccc(OCC[NH+]4CCCC4)cc3)[nH][n+]([O-])c2c1 ZINC000203014943 562873942 /nfs/dbraw/zinc/87/39/42/562873942.db2.gz MWONAENUPOVDBL-UHFFFAOYSA-N 1 0 501.567 4.888 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253868797 717169085 /nfs/dbraw/zinc/16/90/85/717169085.db2.gz GRIVDARKNIXUML-CBOPLTIVSA-O 1 0 608.115 4.514 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253868799 717169115 /nfs/dbraw/zinc/16/91/15/717169115.db2.gz GRIVDARKNIXUML-RHDOBMPUSA-O 1 0 608.115 4.514 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253917140 717169026 /nfs/dbraw/zinc/16/90/26/717169026.db2.gz GMGHBSHBCGMTKY-ALADUIIESA-O 1 0 641.667 4.879 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253917144 717168991 /nfs/dbraw/zinc/16/89/91/717168991.db2.gz GMGHBSHBCGMTKY-REWLRQBYSA-O 1 0 641.667 4.879 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000254004995 717169583 /nfs/dbraw/zinc/16/95/83/717169583.db2.gz TUALQYYQCKHTLD-AUZDPMERSA-O 1 0 608.115 4.514 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000254005000 717169311 /nfs/dbraw/zinc/16/93/11/717169311.db2.gz TUALQYYQCKHTLD-RPXRYUCESA-O 1 0 608.115 4.514 1 5 KJBFRO CC[C@@H]1C[C@@H]2C[N@+]([O-])(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255221866 717171259 /nfs/dbraw/zinc/17/12/59/717171259.db2.gz JUROIAJUOFAQOL-GZUDYHEHSA-N 1 0 810.989 4.889 1 5 KJBFRO CC[C@H]1C[C@@H]2C[N@@+]([O-])(C1)CC[C@@H]1c3ccccc3N[C@H]1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255259696 717171652 /nfs/dbraw/zinc/17/16/52/717171652.db2.gz PPXDPYAPCGARCJ-ZMALHGNJSA-N 1 0 813.005 4.785 1 5 KJBFRO CCC1=CC2=C3[C@@]4(CC[N@@+]3([O-])C1)c1ccccc1N=C4[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255261205 717171719 /nfs/dbraw/zinc/17/17/19/717171719.db2.gz QNAZXMGSMBKEFG-RARSHTSJSA-N 1 0 804.941 4.802 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000261076659 717178587 /nfs/dbraw/zinc/17/85/87/717178587.db2.gz BATVXAHTJHXAJQ-CBOPLTIVSA-O 1 0 652.566 4.623 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000261076663 717178239 /nfs/dbraw/zinc/17/82/39/717178239.db2.gz BATVXAHTJHXAJQ-RHDOBMPUSA-O 1 0 652.566 4.623 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000261103164 717178545 /nfs/dbraw/zinc/17/85/45/717178545.db2.gz GVAQMKQFUDBPGS-CBOPLTIVSA-O 1 0 608.115 4.514 1 5 KJBFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000261103165 717179007 /nfs/dbraw/zinc/17/90/07/717179007.db2.gz GVAQMKQFUDBPGS-RHDOBMPUSA-O 1 0 608.115 4.514 1 5 KJBFRO O=C(CC[NH2+]CCC(=O)Nc1ccc2ccc3cccnc3c2n1)Nc1ccc2ccc3cccnc3c2n1 ZINC000299866171 562894582 /nfs/dbraw/zinc/89/45/82/562894582.db2.gz OOSKRUSMAXYJPF-UHFFFAOYSA-N 1 0 515.577 4.826 1 5 KJBFRO COc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCC[NH+](C)C)c3[nH]c12 ZINC000299870680 562895540 /nfs/dbraw/zinc/89/55/40/562895540.db2.gz WRSWAUWCIYRVNY-UHFFFAOYSA-N 1 0 550.663 4.781 1 5 KJBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183266 562903575 /nfs/dbraw/zinc/90/35/75/562903575.db2.gz TTXDZHRSIOJYMD-NWRNTMLXSA-O 1 0 502.675 4.978 1 5 KJBFRO CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 ZINC000473183267 562903585 /nfs/dbraw/zinc/90/35/85/562903585.db2.gz TTXDZHRSIOJYMD-VEUUIKKBSA-O 1 0 502.675 4.978 1 5 KJBFRO O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)CC2)cc1 ZINC000653785997 562912415 /nfs/dbraw/zinc/91/24/15/562912415.db2.gz KGGXIQVQMXDMDX-UHFFFAOYSA-N 1 0 516.595 4.546 1 5 KJBFRO C[C@@H]1CCCC[N@@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937484 561753512 /nfs/dbraw/zinc/75/35/12/561753512.db2.gz LELUGRSMNJDWHW-JIPXPUAJSA-N 1 0 531.657 4.700 3 5 KJBFRO C[C@H]1CCCC[N@@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937485 561753538 /nfs/dbraw/zinc/75/35/38/561753538.db2.gz LELUGRSMNJDWHW-KDYSTLNUSA-N 1 0 531.657 4.700 3 5 KJBFRO O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307116 561754697 /nfs/dbraw/zinc/75/46/97/561754697.db2.gz HDXFUOZHNREKOS-BVAGGSTKSA-N 1 0 524.499 4.535 3 5 aggregator KJBFRO O=C(NCc1ccccc1C(F)(F)F)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000017307122 561754702 /nfs/dbraw/zinc/75/47/02/561754702.db2.gz SZCXUFFUGMPRJU-BVAGGSTKSA-N 1 0 524.499 4.535 3 5 KJBFRO NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146241 562065091 /nfs/dbraw/zinc/06/50/91/562065091.db2.gz JFHJWHVLFRZLJZ-AREMUKBSSA-N 1 0 550.059 4.600 3 5 KJBFRO NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146242 562065082 /nfs/dbraw/zinc/06/50/82/562065082.db2.gz JFHJWHVLFRZLJZ-SANMLTNESA-N 1 0 550.059 4.600 3 5 KJBFRO NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146253 562065079 /nfs/dbraw/zinc/06/50/79/562065079.db2.gz FYNGIPGSMKZXRI-RUZDIDTESA-N 1 0 580.483 4.780 3 5 KJBFRO NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146254 562065103 /nfs/dbraw/zinc/06/51/03/562065103.db2.gz FYNGIPGSMKZXRI-VWLOTQADSA-N 1 0 580.483 4.780 3 5 KJBFRO NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146261 562065093 /nfs/dbraw/zinc/06/50/93/562065093.db2.gz DARSCGCAYSNKBD-AREMUKBSSA-N 1 0 594.510 4.709 3 5 KJBFRO NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146262 562065068 /nfs/dbraw/zinc/06/50/68/562065068.db2.gz DARSCGCAYSNKBD-SANMLTNESA-N 1 0 594.510 4.709 3 5 KJBFRO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785766 562702272 /nfs/dbraw/zinc/70/22/72/562702272.db2.gz HDXFUOZHNREKOS-ZEQKJWHPSA-N 1 0 524.499 4.535 3 5 aggregator KJBFRO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785769 562702279 /nfs/dbraw/zinc/70/22/79/562702279.db2.gz HDXFUOZHNREKOS-JYFHCDHNSA-N 1 0 524.499 4.535 3 5 aggregator KJBFRO O=C(NCc1ccccc1C(F)(F)F)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652122 562708947 /nfs/dbraw/zinc/70/89/47/562708947.db2.gz SZCXUFFUGMPRJU-ZEQKJWHPSA-N 1 0 524.499 4.535 3 5 KJBFRO O=C(NCc1ccccc1C(F)(F)F)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652125 562708929 /nfs/dbraw/zinc/70/89/29/562708929.db2.gz SZCXUFFUGMPRJU-JYFHCDHNSA-N 1 0 524.499 4.535 3 5 KJBFRO O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765519 562825052 /nfs/dbraw/zinc/82/50/52/562825052.db2.gz HDXFUOZHNREKOS-OZXSUGGESA-N 1 0 524.499 4.535 3 5 aggregator KJBFRO O=C(NCc1ccccc1C(F)(F)F)[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000103765902 562825077 /nfs/dbraw/zinc/82/50/77/562825077.db2.gz SZCXUFFUGMPRJU-OZXSUGGESA-N 1 0 524.499 4.535 3 5 KJBFRO