smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003409884 194315328 /nfs/dbraw/zinc/31/53/28/194315328.db2.gz QGJMRQGBMGUDOV-HXUWFJFHSA-N 1 1 499.951 5.599 50 5 JKBAMO Cc1ccc(NC(=O)c2ccc(NCCC[N@H+](C)Cc3ccccc3)c([N+](=O)[O-])c2)cc1F ZINC000020677552 195202591 /nfs/dbraw/zinc/20/25/91/195202591.db2.gz PMLUUOSHEJYGSN-UHFFFAOYSA-N 1 1 450.514 5.229 50 5 JKBAMO CC(C)Cc1ccc([C@H](C)[C@H]2c3cc4c(cc3CC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000002048827 554009731 /nfs/dbraw/zinc/00/97/31/554009731.db2.gz MKXXGKJAMMXVAA-WRONEBCDSA-N 1 1 472.585 6.425 50 5 JKBAMO O=[N+]([O-])c1ccc2c(c1)/C(=C(\N1CCCCC1)[NH+]1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000008448369 554595640 /nfs/dbraw/zinc/59/56/40/554595640.db2.gz NRQLGAYYWWYLGZ-UHFFFAOYSA-N 1 1 479.493 5.080 50 5 JKBAMO O=[N+]([O-])c1ccc2c(c1)/C(=C(/N1CCCCC1)[NH+]1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000008448369 554595641 /nfs/dbraw/zinc/59/56/41/554595641.db2.gz NRQLGAYYWWYLGZ-UHFFFAOYSA-N 1 1 479.493 5.080 50 5 JKBAMO O=[N+]([O-])c1ccc2c(c1)C(=C(N1CCCCC1)[NH+]1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000008448369 554595643 /nfs/dbraw/zinc/59/56/43/554595643.db2.gz NRQLGAYYWWYLGZ-UHFFFAOYSA-N 1 1 479.493 5.080 50 5 JKBAMO Cc1ccc2oc3cc(NCC[N@@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000008997219 554858539 /nfs/dbraw/zinc/85/85/39/554858539.db2.gz CTWOVWLCVDIBTG-SFHVURJKSA-N 1 1 467.569 5.536 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009009835 554863533 /nfs/dbraw/zinc/86/35/33/554863533.db2.gz GFZBGXXUGIRDSZ-GOSISDBHSA-N 1 1 467.569 5.536 50 5 JKBAMO Cc1cccc2oc3cc(NCC[NH+]4CCC(C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009010112 554863800 /nfs/dbraw/zinc/86/38/00/554863800.db2.gz VMCOOQSXSFOZNB-UHFFFAOYSA-N 1 1 467.569 5.393 50 5 JKBAMO Cc1cccc2oc3cc(NCCC[N@@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009087993 554889972 /nfs/dbraw/zinc/88/99/72/554889972.db2.gz WRELKXXBDMWAER-LJQANCHMSA-N 1 1 481.596 5.926 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009460964 555228313 /nfs/dbraw/zinc/22/83/13/555228313.db2.gz IITDOBAEBYTCST-GOSISDBHSA-N 1 1 467.569 5.393 50 5 JKBAMO CC1(C)CCC[N@@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009465201 555238832 /nfs/dbraw/zinc/23/88/32/555238832.db2.gz QTNXFRHKIMCDIV-UHFFFAOYSA-N 1 1 481.596 5.865 50 5 JKBAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000023153843 556024889 /nfs/dbraw/zinc/02/48/89/556024889.db2.gz GPDVVDAMCIWGKB-UHFFFAOYSA-N 1 1 464.572 5.563 50 5 JKBAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000023153843 556024891 /nfs/dbraw/zinc/02/48/91/556024891.db2.gz GPDVVDAMCIWGKB-UHFFFAOYSA-N 1 1 464.572 5.563 50 5 JKBAMO O=C1N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947338 556085115 /nfs/dbraw/zinc/08/51/15/556085115.db2.gz UBAULEYGOHNNSY-HXUWFJFHSA-N 1 1 454.939 5.297 50 5 JKBAMO O=C1N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947338 556085118 /nfs/dbraw/zinc/08/51/18/556085118.db2.gz UBAULEYGOHNNSY-HXUWFJFHSA-N 1 1 454.939 5.297 50 5 JKBAMO O=C(c1ccccc1F)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675633 569641074 /nfs/dbraw/zinc/64/10/74/569641074.db2.gz RYSXFRNPOIQSCG-UHFFFAOYSA-N 1 1 451.473 5.184 50 5 JKBAMO Cc1ccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034678789 569642590 /nfs/dbraw/zinc/64/25/90/569642590.db2.gz SEPWNLALHFPNSY-UHFFFAOYSA-N 1 1 479.602 5.072 50 5 JKBAMO Cc1ccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000034678792 569642629 /nfs/dbraw/zinc/64/26/29/569642629.db2.gz HPXGHRKKXSNKQP-UHFFFAOYSA-N 1 1 479.602 5.072 50 5 JKBAMO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C ZINC000034698742 569647855 /nfs/dbraw/zinc/64/78/55/569647855.db2.gz ZAJFJTRMBWJPSW-SHQCIBLASA-N 1 1 489.591 5.809 50 5 JKBAMO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1 ZINC000034699293 569648438 /nfs/dbraw/zinc/64/84/38/569648438.db2.gz YCWQJWMZRUIMCE-KAYWLYCHSA-N 1 1 486.616 5.199 50 5 JKBAMO CC(C)C(=O)N(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000034740670 569655584 /nfs/dbraw/zinc/65/55/84/569655584.db2.gz RMEJFOBXHWKKLX-AZGAKELHSA-N 1 1 463.622 5.628 50 5 JKBAMO COc1ccc(/C=C2\C[N@@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000067321644 569687294 /nfs/dbraw/zinc/68/72/94/569687294.db2.gz WGMNVNHAENLSHC-LDZSVGSDSA-N 1 1 484.556 5.175 50 5 JKBAMO COc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1OC ZINC000037560005 569795562 /nfs/dbraw/zinc/79/55/62/569795562.db2.gz CEDDDJAFURIGAU-UHFFFAOYSA-N 1 1 493.535 5.063 50 5 JKBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000105051053 569852550 /nfs/dbraw/zinc/85/25/50/569852550.db2.gz XCWJSSOEWHBWBO-BVAGGSTKSA-N 1 1 465.594 5.000 50 5 JKBAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000248213050 570076243 /nfs/dbraw/zinc/07/62/43/570076243.db2.gz FCOWCWJXBTZBIY-IGKIAQTJSA-N 1 1 489.591 5.748 50 5 JKBAMO CCOc1ccc(NC(=O)c2ccc(NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cc1 ZINC000020677502 195202656 /nfs/dbraw/zinc/20/26/56/195202656.db2.gz XNBBDGRHBYXABL-KDURUIRLSA-N 1 1 454.571 5.026 50 5 JKBAMO C[C@@H]1C[C@H](C)C[N@H+](CCCNc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])C1 ZINC000020677601 195202747 /nfs/dbraw/zinc/20/27/47/195202747.db2.gz VWDZICDNGXUIKB-CALCHBBNSA-N 1 1 478.515 5.646 50 5 in-vivo JKBAMO CCc1ccc(N(C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000037588009 523959083 /nfs/dbraw/zinc/95/90/83/523959083.db2.gz UCIQDTAAZMBTCC-UHFFFAOYSA-N 1 1 479.602 5.017 50 5 JKBAMO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000016712814 525905355 /nfs/dbraw/zinc/90/53/55/525905355.db2.gz CWEYTSLKMNOVCL-UHFFFAOYSA-N 1 1 490.567 5.631 50 5 JKBAMO Cc1cccc2oc3cc(NCCC[N@@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000008741373 554643675 /nfs/dbraw/zinc/64/36/75/554643675.db2.gz YMVMKWRGNSCKJJ-SFHVURJKSA-N 1 1 481.596 5.783 50 5 JKBAMO CC[C@H]1CCCC[N@H+]1CCCNc1cc2oc3cccc(C)c3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008744537 554647787 /nfs/dbraw/zinc/64/77/87/554647787.db2.gz CIIZMYVFZUJLLF-FQEVSTJZSA-N 1 1 495.623 6.316 50 5 JKBAMO C[C@H]1CCCC[N@H+]1CCCNc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008914623 554807598 /nfs/dbraw/zinc/80/75/98/554807598.db2.gz PVQJLDHFAFIYFX-SFHVURJKSA-N 1 1 467.569 5.617 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009009834 554863256 /nfs/dbraw/zinc/86/32/56/554863256.db2.gz GFZBGXXUGIRDSZ-SFHVURJKSA-N 1 1 467.569 5.536 50 5 JKBAMO C[C@@H]1CCC[N@@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009009868 554863469 /nfs/dbraw/zinc/86/34/69/554863469.db2.gz SCASMDVWUWDPBY-GOSISDBHSA-N 1 1 467.569 5.475 50 5 JKBAMO O=c1cc(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2c(ccc3ccccc32)o1 ZINC000015524063 555913199 /nfs/dbraw/zinc/91/31/99/555913199.db2.gz HGWCSGXEHDNYBA-UHFFFAOYSA-N 1 1 453.464 5.072 50 5 JKBAMO Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000055526912 569591954 /nfs/dbraw/zinc/59/19/54/569591954.db2.gz VMYLARZTAPQVEH-UHFFFAOYSA-N 1 1 464.953 5.131 50 5 JKBAMO COc1ccc(N(C(=O)c2cccc(C)c2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1OC ZINC000034675642 569641188 /nfs/dbraw/zinc/64/11/88/569641188.db2.gz RYOKATKXMYISCQ-UHFFFAOYSA-N 1 1 489.572 5.232 50 5 JKBAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740465 569655428 /nfs/dbraw/zinc/65/54/28/569655428.db2.gz CJYKODOJDRSYCG-ISKFKSNPSA-N 1 1 455.574 5.090 50 5 JKBAMO CCCCCNC(=O)N1CC[C@@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242652 569704177 /nfs/dbraw/zinc/70/41/77/569704177.db2.gz PPUYOYQTTWJTIU-IBGZPJMESA-N 1 1 479.046 5.534 50 5 in-vivo JKBAMO CCCCCNC(=O)N1CC[C@@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242652 569704179 /nfs/dbraw/zinc/70/41/79/569704179.db2.gz PPUYOYQTTWJTIU-IBGZPJMESA-N 1 1 479.046 5.534 50 5 in-vivo JKBAMO CC(C)Cc1ccc([C@@H](C)[C@H]2c3cc4c(cc3CC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000096568869 569741374 /nfs/dbraw/zinc/74/13/74/569741374.db2.gz MKXXGKJAMMXVAA-OLILMLBXSA-N 1 1 472.585 6.425 50 5 JKBAMO COc1ccc(/C=C2/C[N@@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000105972901 569853670 /nfs/dbraw/zinc/85/36/70/569853670.db2.gz WGMNVNHAENLSHC-CDOZQSOASA-N 1 1 484.556 5.175 50 5 JKBAMO COc1ccc(/C=C2\C[N@@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000106617427 569854426 /nfs/dbraw/zinc/85/44/26/569854426.db2.gz WGMNVNHAENLSHC-GRNMISHVSA-N 1 1 484.556 5.175 50 5 JKBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000253388926 570095654 /nfs/dbraw/zinc/09/56/54/570095654.db2.gz OPDPTJWOXORRGO-HOFKKMOUSA-N 1 1 465.594 5.000 50 5 JKBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(C(C)(C)C)cc2)CC1 ZINC000096276635 130014782 /nfs/dbraw/zinc/01/47/82/130014782.db2.gz ABOYUWHBBROOQN-JOCHJYFZSA-N 1 1 462.594 5.060 50 5 JKBAMO COc1cc2c(cc1C[NH+]1CCN(c3ccc([N+](=O)[O-])cc3)CC1)oc(C)c2-c1ccccc1 ZINC000016677710 522998687 /nfs/dbraw/zinc/99/86/87/522998687.db2.gz XZZKBJQBIQMTLG-UHFFFAOYSA-N 1 1 457.530 5.647 50 5 JKBAMO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000016837167 523996166 /nfs/dbraw/zinc/99/61/66/523996166.db2.gz FMAMAXKUBVNNPM-UHFFFAOYSA-N 1 1 450.545 5.173 50 5 JKBAMO C[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000016837167 523996169 /nfs/dbraw/zinc/99/61/69/523996169.db2.gz FMAMAXKUBVNNPM-UHFFFAOYSA-N 1 1 450.545 5.173 50 5 JKBAMO O=[N+]([O-])c1ccc(N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000016712752 527362959 /nfs/dbraw/zinc/36/29/59/527362959.db2.gz ZTTXKQGQVMITLV-UHFFFAOYSA-N 1 1 494.530 5.461 50 5 JKBAMO CCN(CC)C(=O)N1CCN(c2ccc(Nc3cc[nH+]c4cc5ccccc5cc34)cc2)CC1 ZINC000000762937 553778242 /nfs/dbraw/zinc/77/82/42/553778242.db2.gz DIGCAFSNCARNNV-UHFFFAOYSA-N 1 1 453.590 5.715 50 5 biogenic JKBAMO Cc1ccc2[nH]c3c(cc(NCCC[N@@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008997294 554858524 /nfs/dbraw/zinc/85/85/24/554858524.db2.gz MEILRLZNRGDGAO-IBGZPJMESA-N 1 1 481.596 5.783 50 5 JKBAMO COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])[N@H+](CCCc1ccccc1)CC2 ZINC000022022992 555862864 /nfs/dbraw/zinc/86/28/64/555862864.db2.gz YEWDJJKHDDOAIY-MUUNZHRXSA-N 1 1 492.572 5.210 50 5 JKBAMO COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])[N@@H+](CCCc1ccccc1)CC2 ZINC000022022992 555862866 /nfs/dbraw/zinc/86/28/66/555862866.db2.gz YEWDJJKHDDOAIY-MUUNZHRXSA-N 1 1 492.572 5.210 50 5 JKBAMO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000015947061 556084321 /nfs/dbraw/zinc/08/43/21/556084321.db2.gz VZWCETTUBGWDMA-FQEVSTJZSA-N 1 1 472.954 5.765 50 5 JKBAMO COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675650 569641126 /nfs/dbraw/zinc/64/11/26/569641126.db2.gz DQFJQRSMHTVJJL-UHFFFAOYSA-N 1 1 459.546 5.223 50 5 JKBAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000034699028 569648157 /nfs/dbraw/zinc/64/81/57/569648157.db2.gz HDSJAUZSABQDCL-AHKZPQOWSA-N 1 1 489.591 5.748 50 5 JKBAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034698973 569648256 /nfs/dbraw/zinc/64/82/56/569648256.db2.gz FCOWCWJXBTZBIY-SHQCIBLASA-N 1 1 489.591 5.748 50 5 JKBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000034754863 569655713 /nfs/dbraw/zinc/65/57/13/569655713.db2.gz XCWJSSOEWHBWBO-JYFHCDHNSA-N 1 1 465.594 5.000 50 5 JKBAMO CCCCCNC(=O)N1CC[C@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242649 569704258 /nfs/dbraw/zinc/70/42/58/569704258.db2.gz PPUYOYQTTWJTIU-LJQANCHMSA-N 1 1 479.046 5.534 50 5 in-vivo JKBAMO CCCCCNC(=O)N1CC[C@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242649 569704259 /nfs/dbraw/zinc/70/42/59/569704259.db2.gz PPUYOYQTTWJTIU-LJQANCHMSA-N 1 1 479.046 5.534 50 5 in-vivo JKBAMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)CC(C)C)o1 ZINC000035844761 569715382 /nfs/dbraw/zinc/71/53/82/569715382.db2.gz PBMJERAVMBAQCZ-UHFFFAOYSA-N 1 1 463.578 5.226 50 5 JKBAMO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037279970 569782560 /nfs/dbraw/zinc/78/25/60/569782560.db2.gz XFOYHFDATJEHGJ-UHFFFAOYSA-N 1 1 463.509 5.054 50 5 JKBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(Oc3ccccc3)c2)CC1 ZINC000037381627 569785120 /nfs/dbraw/zinc/78/51/20/569785120.db2.gz DCDFVLSODOTUAF-RUZDIDTESA-N 1 1 498.583 5.555 50 5 JKBAMO COc1ccccc1C(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037560072 569795548 /nfs/dbraw/zinc/79/55/48/569795548.db2.gz UYGCWQNCDLQALX-UHFFFAOYSA-N 1 1 459.546 5.223 50 5 JKBAMO O=C(c1cccc(Cl)c1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559598 569795625 /nfs/dbraw/zinc/79/56/25/569795625.db2.gz JIAXUDJRUZCBRO-UHFFFAOYSA-N 1 1 467.928 5.699 50 5 JKBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000105051301 569852499 /nfs/dbraw/zinc/85/24/99/569852499.db2.gz OPDPTJWOXORRGO-KCWPFWIISA-N 1 1 465.594 5.000 50 5 JKBAMO CC(C)C(=O)N(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000245329215 570066146 /nfs/dbraw/zinc/06/61/46/570066146.db2.gz RMEJFOBXHWKKLX-RSXGOPAZSA-N 1 1 463.622 5.628 50 5 JKBAMO CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc21 ZINC000008935087 554829931 /nfs/dbraw/zinc/82/99/31/554829931.db2.gz XWBADQOPXPRKBX-JTPHSUOKSA-N 1 1 462.594 6.244 50 5 JKBAMO Cc1ccc2oc3cc(NCC[N@@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009088051 554889900 /nfs/dbraw/zinc/88/99/00/554889900.db2.gz GDJHXLBWOSHWNR-GOSISDBHSA-N 1 1 467.569 5.393 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCCC[N@@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009089916 554890633 /nfs/dbraw/zinc/89/06/33/554890633.db2.gz PCNMKHYDYNAWHV-IBGZPJMESA-N 1 1 481.596 5.926 50 5 JKBAMO Cc1ccc2oc3cc(NCCC[N@@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009424624 555189394 /nfs/dbraw/zinc/18/93/94/555189394.db2.gz FGIOGFFEWQHKLV-LJQANCHMSA-N 1 1 481.596 5.783 50 5 JKBAMO Cc1ccc2oc3cc(NCCC[N@@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009425287 555189844 /nfs/dbraw/zinc/18/98/44/555189844.db2.gz FGIOGFFEWQHKLV-IBGZPJMESA-N 1 1 481.596 5.783 50 5 JKBAMO O=[N+]([O-])c1cccc(-c2cc(C3CC[NH+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[nH]n2)c1 ZINC000013398375 555395226 /nfs/dbraw/zinc/39/52/26/555395226.db2.gz ANLKTRTXQJHMHV-UHFFFAOYSA-N 1 1 498.427 6.402 50 5 JKBAMO O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012571278 556073520 /nfs/dbraw/zinc/07/35/20/556073520.db2.gz JTOWPAODLQGDRT-UHFFFAOYSA-N 1 1 498.627 5.523 50 5 JKBAMO O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947384 556085170 /nfs/dbraw/zinc/08/51/70/556085170.db2.gz NVIBFNLWYGNDJI-DEOSSOPVSA-N 1 1 486.553 5.904 50 5 JKBAMO O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947384 556085173 /nfs/dbraw/zinc/08/51/73/556085173.db2.gz NVIBFNLWYGNDJI-DEOSSOPVSA-N 1 1 486.553 5.904 50 5 JKBAMO O=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947340 556085184 /nfs/dbraw/zinc/08/51/84/556085184.db2.gz UBAULEYGOHNNSY-FQEVSTJZSA-N 1 1 454.939 5.297 50 5 JKBAMO O=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947340 556085186 /nfs/dbraw/zinc/08/51/86/556085186.db2.gz UBAULEYGOHNNSY-FQEVSTJZSA-N 1 1 454.939 5.297 50 5 JKBAMO O=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccncc21 ZINC000023983745 556111750 /nfs/dbraw/zinc/11/17/50/556111750.db2.gz SAWUXXKVRJQDAH-UHFFFAOYSA-N 1 1 460.484 5.333 50 5 JKBAMO COc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1OC ZINC000034675638 569641160 /nfs/dbraw/zinc/64/11/60/569641160.db2.gz ZGXUEAZBHLSKEX-UHFFFAOYSA-N 1 1 493.535 5.063 50 5 JKBAMO Cc1ccc(N(C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034675665 569641176 /nfs/dbraw/zinc/64/11/76/569641176.db2.gz AAMRVIQBMIXQGH-UHFFFAOYSA-N 1 1 479.602 5.072 50 5 JKBAMO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C ZINC000034698743 569647932 /nfs/dbraw/zinc/64/79/32/569647932.db2.gz ZAJFJTRMBWJPSW-SQHAQQRYSA-N 1 1 489.591 5.809 50 5 JKBAMO CC(C)C(=O)N(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000034740671 569655492 /nfs/dbraw/zinc/65/54/92/569655492.db2.gz RMEJFOBXHWKKLX-AOYPEHQESA-N 1 1 463.622 5.628 50 5 JKBAMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](CCC(C)C)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844983 569715563 /nfs/dbraw/zinc/71/55/63/569715563.db2.gz VNANJSOJCHYHJT-UHFFFAOYSA-N 1 1 477.605 5.616 50 5 JKBAMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](CCC(C)C)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844983 569715564 /nfs/dbraw/zinc/71/55/64/569715564.db2.gz VNANJSOJCHYHJT-UHFFFAOYSA-N 1 1 477.605 5.616 50 5 JKBAMO CC[NH+]1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(Oc3ccccc3)c2)CC1 ZINC000037381624 569785137 /nfs/dbraw/zinc/78/51/37/569785137.db2.gz DCDFVLSODOTUAF-VWLOTQADSA-N 1 1 498.583 5.555 50 5 JKBAMO O=[N+]([O-])c1cccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000037560576 569795708 /nfs/dbraw/zinc/79/57/08/569795708.db2.gz SJKVDXIKXOMGJM-UHFFFAOYSA-N 1 1 485.993 5.108 50 5 JKBAMO Cc1ccc(N(C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000037570543 569795760 /nfs/dbraw/zinc/79/57/60/569795760.db2.gz YIXKGHZNTKEWTO-UHFFFAOYSA-N 1 1 479.602 5.072 50 5 JKBAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000105041401 569851711 /nfs/dbraw/zinc/85/17/11/569851711.db2.gz HDSJAUZSABQDCL-VPUSJEBWSA-N 1 1 489.591 5.748 50 5 JKBAMO Fc1ccc(C[N@H+]2CCCN(c3nc(C(F)(F)F)nc4ccc5ccccc5c43)CC2)cc1 ZINC000240465843 570053076 /nfs/dbraw/zinc/05/30/76/570053076.db2.gz GASJNDCYWXNBLJ-UHFFFAOYSA-N 1 1 454.471 5.653 50 5 JKBAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248142626 570075295 /nfs/dbraw/zinc/07/52/95/570075295.db2.gz CJYKODOJDRSYCG-VWNXMTODSA-N 1 1 455.574 5.090 50 5 JKBAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000248213054 570076226 /nfs/dbraw/zinc/07/62/26/570076226.db2.gz FCOWCWJXBTZBIY-SQHAQQRYSA-N 1 1 489.591 5.748 50 5 JKBAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000248218739 570076255 /nfs/dbraw/zinc/07/62/55/570076255.db2.gz HDSJAUZSABQDCL-BDYUSTAISA-N 1 1 489.591 5.748 50 5 JKBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000253388932 570095605 /nfs/dbraw/zinc/09/56/05/570095605.db2.gz XCWJSSOEWHBWBO-OZXSUGGESA-N 1 1 465.594 5.000 50 5 JKBAMO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003409880 194315290 /nfs/dbraw/zinc/31/52/90/194315290.db2.gz QGJMRQGBMGUDOV-FQEVSTJZSA-N 1 1 499.951 5.599 50 5 JKBAMO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1c3ccccc3cc3ccccc31)CC2 ZINC000002907872 523050598 /nfs/dbraw/zinc/05/05/98/523050598.db2.gz ADOHUMAYDWBRFV-YTTGMZPUSA-N 1 1 494.034 7.811 50 5 JKBAMO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000016712805 524139914 /nfs/dbraw/zinc/13/99/14/524139914.db2.gz SNUYWONGUFUTRI-UHFFFAOYSA-N 1 1 490.567 5.631 50 5 JKBAMO Cc1ccc2oc3cc(NCCC[N@H+]4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009009908 554863489 /nfs/dbraw/zinc/86/34/89/554863489.db2.gz NBCSBAYIBNSAKD-UHFFFAOYSA-N 1 1 495.623 6.173 50 5 JKBAMO C[C@H]1CCC[N@@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009009869 554863526 /nfs/dbraw/zinc/86/35/26/554863526.db2.gz SCASMDVWUWDPBY-SFHVURJKSA-N 1 1 467.569 5.475 50 5 JKBAMO Cc1cccc2oc3cc(NCC[N@@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009089884 554890689 /nfs/dbraw/zinc/89/06/89/554890689.db2.gz RYLXLLGKHYTGFN-SFHVURJKSA-N 1 1 467.569 5.536 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCCC[N@@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009089917 554890725 /nfs/dbraw/zinc/89/07/25/554890725.db2.gz PCNMKHYDYNAWHV-LJQANCHMSA-N 1 1 481.596 5.926 50 5 JKBAMO Cc1cccc2oc3cc(NCC[N@@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009375475 555136162 /nfs/dbraw/zinc/13/61/62/555136162.db2.gz IQCOMGYCKAIWGZ-QGZVFWFLSA-N 1 1 467.569 5.393 50 5 JKBAMO O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012494144 555989984 /nfs/dbraw/zinc/98/99/84/555989984.db2.gz OJVDRXAVHSVWEB-SDNWHVSQSA-N 1 1 493.510 5.143 50 5 JKBAMO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1 ZINC000034699292 569648423 /nfs/dbraw/zinc/64/84/23/569648423.db2.gz YCWQJWMZRUIMCE-SXOMAYOGSA-N 1 1 486.616 5.199 50 5 JKBAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740462 569655320 /nfs/dbraw/zinc/65/53/20/569655320.db2.gz HXSNRJVTBZZWJU-WIOPSUGQSA-N 1 1 455.574 5.090 50 5 JKBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(C(C)=O)C2CCCCC2)c1 ZINC000034754862 569655710 /nfs/dbraw/zinc/65/57/10/569655710.db2.gz OPDPTJWOXORRGO-YIXXDRMTSA-N 1 1 465.594 5.000 50 5 JKBAMO COc1ccc(/C=C2\C[N@@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000067321646 569687333 /nfs/dbraw/zinc/68/73/33/569687333.db2.gz WGMNVNHAENLSHC-MHKCACEHSA-N 1 1 484.556 5.175 50 5 JKBAMO O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559546 569795550 /nfs/dbraw/zinc/79/55/50/569795550.db2.gz XRTJMCPNVMOUAI-UHFFFAOYSA-N 1 1 451.473 5.184 50 5 JKBAMO COc1ccc(/C=C2/C[N@@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000105972898 569853609 /nfs/dbraw/zinc/85/36/09/569853609.db2.gz WGMNVNHAENLSHC-HOKPPIHVSA-N 1 1 484.556 5.175 50 5 JKBAMO CC(C)C(=O)N(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000245329211 570066067 /nfs/dbraw/zinc/06/60/67/570066067.db2.gz RMEJFOBXHWKKLX-AHWVRZQESA-N 1 1 463.622 5.628 50 5 JKBAMO CC(C)c1ccc(NC(=O)c2ccc(NCCC[N@@H+](C)Cc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000020677547 195202670 /nfs/dbraw/zinc/20/26/70/195202670.db2.gz HLTMPDUVSRYOQW-UHFFFAOYSA-N 1 1 460.578 5.905 50 5 JKBAMO CC(C)[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1 ZINC000016837201 519690729 /nfs/dbraw/zinc/69/07/29/519690729.db2.gz HUUNHYHFXLOHGD-UHFFFAOYSA-N 1 1 468.560 5.545 50 5 JKBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016286134 527226731 /nfs/dbraw/zinc/22/67/31/527226731.db2.gz AWLLGJGEQDLWAQ-UHFFFAOYSA-N 1 1 485.371 5.476 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCCC[N@@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008997295 554858476 /nfs/dbraw/zinc/85/84/76/554858476.db2.gz MEILRLZNRGDGAO-LJQANCHMSA-N 1 1 481.596 5.783 50 5 JKBAMO Cc1ccc2oc3cc(NCC[N@@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000008997220 554858496 /nfs/dbraw/zinc/85/84/96/554858496.db2.gz CTWOVWLCVDIBTG-GOSISDBHSA-N 1 1 467.569 5.536 50 5 JKBAMO Cc1cccc2oc3cc(NCCC[N@@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009087992 554889930 /nfs/dbraw/zinc/88/99/30/554889930.db2.gz WRELKXXBDMWAER-IBGZPJMESA-N 1 1 481.596 5.926 50 5 JKBAMO Cc1ccc2oc3cc(NCC[N@@H+](C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009111296 554898505 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CC1CC[NH+](CCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000009012962 554864813 /nfs/dbraw/zinc/86/48/13/554864813.db2.gz XOHSBBNHBPOZRA-UHFFFAOYSA-N 1 1 453.542 5.085 50 5 JKBAMO Cc1ccc2oc3cc(NCC[N@@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009088050 554889921 /nfs/dbraw/zinc/88/99/21/554889921.db2.gz GDJHXLBWOSHWNR-SFHVURJKSA-N 1 1 467.569 5.393 50 5 JKBAMO Cc1cccc2oc3cc(NCC[N@@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009089885 554890670 /nfs/dbraw/zinc/89/06/70/554890670.db2.gz RYLXLLGKHYTGFN-GOSISDBHSA-N 1 1 467.569 5.536 50 5 JKBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000009190345 554962244 /nfs/dbraw/zinc/96/22/44/554962244.db2.gz HQOGESZKHXGIEI-ACCUITESSA-N 1 1 480.952 5.302 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009460962 555228375 /nfs/dbraw/zinc/22/83/75/555228375.db2.gz IITDOBAEBYTCST-SFHVURJKSA-N 1 1 467.569 5.393 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@@H+](C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009543308 555334992 /nfs/dbraw/zinc/33/49/92/555334992.db2.gz BBNSNEXLZBVOHQ-UHFFFAOYSA-N 1 1 489.575 5.793 50 5 JKBAMO Cc1ccc2[nH]c3c(cc(NCC[N@H+](C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009543308 555334996 /nfs/dbraw/zinc/33/49/96/555334996.db2.gz BBNSNEXLZBVOHQ-UHFFFAOYSA-N 1 1 489.575 5.793 50 5 JKBAMO Cc1cc(NC(=O)C[N@@H+](CCc2ccccc2)Cc2ccccc2)nc2c3ccccc3oc(=O)c12 ZINC000009608918 555437033 /nfs/dbraw/zinc/43/70/33/555437033.db2.gz OAMZVIROHAKBDJ-UHFFFAOYSA-N 1 1 477.564 5.333 50 5 JKBAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000023153871 556024987 /nfs/dbraw/zinc/02/49/87/556024987.db2.gz AJDRFYKAUKTZFZ-UHFFFAOYSA-N 1 1 470.601 5.625 50 5 JKBAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000023153871 556024990 /nfs/dbraw/zinc/02/49/90/556024990.db2.gz AJDRFYKAUKTZFZ-UHFFFAOYSA-N 1 1 470.601 5.625 50 5 JKBAMO O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947382 556085223 /nfs/dbraw/zinc/08/52/23/556085223.db2.gz NVIBFNLWYGNDJI-XMMPIXPASA-N 1 1 486.553 5.904 50 5 JKBAMO O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947382 556085224 /nfs/dbraw/zinc/08/52/24/556085224.db2.gz NVIBFNLWYGNDJI-XMMPIXPASA-N 1 1 486.553 5.904 50 5 JKBAMO O=[N+]([O-])c1ccc2[nH]c(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)nc2c1 ZINC000015973876 556097311 /nfs/dbraw/zinc/09/73/11/556097311.db2.gz VSHULTONLHASHC-UHFFFAOYSA-N 1 1 469.524 6.749 50 5 aggregator JKBAMO CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc21 ZINC000018143459 556293689 /nfs/dbraw/zinc/29/36/89/556293689.db2.gz XWBADQOPXPRKBX-RGFVMQALSA-N 1 1 462.594 6.244 50 5 JKBAMO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000055526922 569592145 /nfs/dbraw/zinc/59/21/45/569592145.db2.gz RTWPMYJKFRDVEV-UHFFFAOYSA-N 1 1 494.979 5.221 50 5 JKBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000034678780 569642524 /nfs/dbraw/zinc/64/25/24/569642524.db2.gz YDTVRSOXZXOZJZ-UHFFFAOYSA-N 1 1 485.993 5.108 50 5 JKBAMO Cc1ccc(N(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccccc2C)cc1 ZINC000034678791 569642608 /nfs/dbraw/zinc/64/26/08/569642608.db2.gz BQJOORVXRVNRBW-UHFFFAOYSA-N 1 1 479.602 5.072 50 5 JKBAMO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844998 569715843 /nfs/dbraw/zinc/71/58/43/569715843.db2.gz WRGRQAVXTSTTIW-UHFFFAOYSA-N 1 1 477.605 5.760 50 5 JKBAMO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844998 569715844 /nfs/dbraw/zinc/71/58/44/569715844.db2.gz WRGRQAVXTSTTIW-UHFFFAOYSA-N 1 1 477.605 5.760 50 5 JKBAMO CC[NH+]1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)CC1 ZINC000035872515 569719456 /nfs/dbraw/zinc/71/94/56/569719456.db2.gz UFCPUNJXXNXSBK-SANMLTNESA-N 1 1 496.611 5.284 50 5 JKBAMO CC(C)Cc1ccc([C@@H](C)[C@@H]2c3cc4c(cc3CC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000096568867 569741392 /nfs/dbraw/zinc/74/13/92/569741392.db2.gz MKXXGKJAMMXVAA-ACSYHNTCSA-N 1 1 472.585 6.425 50 5 JKBAMO CC(C)Cc1ccc([C@H](C)[C@@H]2c3cc4c(cc3CC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000096568868 569741439 /nfs/dbraw/zinc/74/14/39/569741439.db2.gz MKXXGKJAMMXVAA-AFJIDDCJSA-N 1 1 472.585 6.425 50 5 JKBAMO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1 ZINC000248122046 570074653 /nfs/dbraw/zinc/07/46/53/570074653.db2.gz YCWQJWMZRUIMCE-SVBPBHIXSA-N 1 1 486.616 5.199 50 5 JKBAMO