smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)NCCC[N@H+](C)C2CCCCC2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000020926135 195249232 /nfs/dbraw/zinc/24/92/32/195249232.db2.gz BEPJUKQFJURSKR-UHFFFAOYSA-N 2 1 453.627 3.665 50 0 biogenic JHAAMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CCc2ccccc2)C1 ZINC000014539809 555829752 /nfs/dbraw/zinc/82/97/52/555829752.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 2 1 480.628 3.546 50 0 JHAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014539809 555829755 /nfs/dbraw/zinc/82/97/55/555829755.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 2 1 480.628 3.546 50 0 JHAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014539809 555829759 /nfs/dbraw/zinc/82/97/59/555829759.db2.gz OVMHMJBLDRDMML-ZEVJAHDQSA-N 2 1 480.628 3.546 50 0 JHAAMP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc4nccnc24)CCO3)CC1 ZINC000055035752 563205942 /nfs/dbraw/zinc/20/59/42/563205942.db2.gz QWQNFZDTLICJPG-UHFFFAOYSA-N 2 1 481.600 3.903 50 0 JHAAMP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc4nccnc24)CCO3)CC1 ZINC000055035752 563205943 /nfs/dbraw/zinc/20/59/43/563205943.db2.gz QWQNFZDTLICJPG-UHFFFAOYSA-N 2 1 481.600 3.903 50 0 JHAAMP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000035911141 569726365 /nfs/dbraw/zinc/72/63/65/569726365.db2.gz BXPSRSXZHBZHGX-XNMGPUDCSA-N 2 1 497.083 3.814 50 0 JHAAMP C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014744955 523823957 /nfs/dbraw/zinc/82/39/57/523823957.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 2 1 453.602 3.943 50 0 JHAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014744955 523823967 /nfs/dbraw/zinc/82/39/67/523823967.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 2 1 453.602 3.943 50 0 JHAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014744955 523823974 /nfs/dbraw/zinc/82/39/74/523823974.db2.gz ULCOVSWLKIYMLA-JBRSBNLGSA-N 2 1 453.602 3.943 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCC[N@@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247044 526077544 /nfs/dbraw/zinc/07/75/44/526077544.db2.gz WXUHSADRCYAFFF-RPLLCQBOSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000012247044 526077553 /nfs/dbraw/zinc/07/75/53/526077553.db2.gz WXUHSADRCYAFFF-RPLLCQBOSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000012247044 526077559 /nfs/dbraw/zinc/07/75/59/526077559.db2.gz WXUHSADRCYAFFF-RPLLCQBOSA-N 2 1 464.654 3.714 50 0 JHAAMP CCOc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)cc1OC ZINC000009849680 555551662 /nfs/dbraw/zinc/55/16/62/555551662.db2.gz JQQCTUKYBVLTGV-UHFFFAOYSA-N 2 1 451.611 3.650 50 0 JHAAMP COc1cccc(C[NH2+]Cc2ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc3ccccc3)c2)c1 ZINC000011998973 555881876 /nfs/dbraw/zinc/88/18/76/555881876.db2.gz RBYHWXBYVIFLKT-XMMPIXPASA-N 2 1 450.579 3.865 50 0 JHAAMP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000169679418 569869688 /nfs/dbraw/zinc/86/96/88/569869688.db2.gz BXPSRSXZHBZHGX-AHKZPQOWSA-N 2 1 497.083 3.814 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776180 570176164 /nfs/dbraw/zinc/17/61/64/570176164.db2.gz LFDITWRZOSJPGW-MUUNZHRXSA-N 2 1 489.708 3.687 50 0 JHAAMP CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000014732437 524032169 /nfs/dbraw/zinc/03/21/69/524032169.db2.gz USJZFPMKIFANFR-VWLOTQADSA-N 2 1 471.649 3.745 50 0 JHAAMP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000011974090 555875276 /nfs/dbraw/zinc/87/52/76/555875276.db2.gz YKHWLDHRIYPFQA-GOSISDBHSA-N 2 1 497.043 3.769 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(C[N@@H+]4CCO[C@H](C)C4)c3)cc2C)CC1 ZINC000069972759 569694269 /nfs/dbraw/zinc/69/42/69/569694269.db2.gz JWKFAYXXJQASGM-JOCHJYFZSA-N 2 1 465.642 3.679 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(C[N@H+]4CCO[C@H](C)C4)c3)cc2C)CC1 ZINC000069972759 569694271 /nfs/dbraw/zinc/69/42/71/569694271.db2.gz JWKFAYXXJQASGM-JOCHJYFZSA-N 2 1 465.642 3.679 50 0 JHAAMP CCCC[N@H+](CC)CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226023 554998609 /nfs/dbraw/zinc/99/86/09/554998609.db2.gz YLUYYXQFLIEWMY-UHFFFAOYSA-N 2 1 487.645 3.594 50 0 JHAAMP CCCC[N@@H+](CC)CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226023 554998610 /nfs/dbraw/zinc/99/86/10/554998610.db2.gz YLUYYXQFLIEWMY-UHFFFAOYSA-N 2 1 487.645 3.594 50 0 JHAAMP Cc1ccc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c(C)c1 ZINC000011881936 555850279 /nfs/dbraw/zinc/85/02/79/555850279.db2.gz CPVMRIODKCIWSQ-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)c(C)c1 ZINC000011881936 555850282 /nfs/dbraw/zinc/85/02/82/555850282.db2.gz CPVMRIODKCIWSQ-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(C[N@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c(C)c1 ZINC000011881936 555850284 /nfs/dbraw/zinc/85/02/84/555850284.db2.gz CPVMRIODKCIWSQ-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(C[N@@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c(C)c1 ZINC000011881936 555850287 /nfs/dbraw/zinc/85/02/87/555850287.db2.gz CPVMRIODKCIWSQ-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000012190799 555938168 /nfs/dbraw/zinc/93/81/68/555938168.db2.gz KRMAJSRADMGBPZ-WNCULLNHSA-N 2 1 465.642 3.955 50 0 JHAAMP CCCC[N@H+](Cc1ccccc1)Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1 ZINC000020782817 195224920 /nfs/dbraw/zinc/22/49/20/195224920.db2.gz QYONBIIQYSUHJC-UHFFFAOYSA-N 2 1 494.680 3.942 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCC[N@@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247042 526076068 /nfs/dbraw/zinc/07/60/68/526076068.db2.gz WXUHSADRCYAFFF-SHQCIBLASA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCC[NH+](C)C3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000012247042 526076073 /nfs/dbraw/zinc/07/60/73/526076073.db2.gz WXUHSADRCYAFFF-SHQCIBLASA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCC[NH+](C)C3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000012247042 526076085 /nfs/dbraw/zinc/07/60/85/526076085.db2.gz WXUHSADRCYAFFF-SHQCIBLASA-N 2 1 464.654 3.714 50 0 JHAAMP COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012072370 555902234 /nfs/dbraw/zinc/90/22/34/555902234.db2.gz BCUJOAWPXSAMMX-DEOSSOPVSA-N 2 1 450.579 3.736 50 0 JHAAMP Cc1ccc(NC(=O)NCC[N@@H+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@H](C)C1 ZINC000109042090 569860438 /nfs/dbraw/zinc/86/04/38/569860438.db2.gz LAWIIMSDQPCEHO-UXHICEINSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[N@@H+]1CCC[C@H](C)C1 ZINC000109042090 569860439 /nfs/dbraw/zinc/86/04/39/569860439.db2.gz LAWIIMSDQPCEHO-UXHICEINSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[N@H+]1CCC[C@H](C)C1 ZINC000109042090 569860440 /nfs/dbraw/zinc/86/04/40/569860440.db2.gz LAWIIMSDQPCEHO-UXHICEINSA-N 2 1 458.651 3.702 50 0 JHAAMP Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000014753823 527544793 /nfs/dbraw/zinc/54/47/93/527544793.db2.gz ARUDGTWDJIUVPU-XMMPIXPASA-N 2 1 475.612 3.601 50 0 JHAAMP CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]CC1([NH+]3CCCCC3)CCCC1)CC2 ZINC000032582114 556447158 /nfs/dbraw/zinc/44/71/58/556447158.db2.gz WKGIDAYBRJOWGH-QHCPKHFHSA-N 2 1 463.670 3.938 50 0 JHAAMP CC1=C(C(=O)NCCC[N@@H+]2[C@H](C)CCC[C@@H]2C)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868418 520797722 /nfs/dbraw/zinc/79/77/22/520797722.db2.gz NAAHOQRBHVRICK-OYRHEFFESA-N 2 1 453.627 3.664 50 0 biogenic JHAAMP COc1cccc(C[NH2+]Cc2ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc3ccccc3)c2)c1 ZINC000011998969 555881828 /nfs/dbraw/zinc/88/18/28/555881828.db2.gz RBYHWXBYVIFLKT-DEOSSOPVSA-N 2 1 450.579 3.865 50 0 JHAAMP CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000012190800 555938129 /nfs/dbraw/zinc/93/81/29/555938129.db2.gz KRMAJSRADMGBPZ-KCWPFWIISA-N 2 1 465.642 3.955 50 0 JHAAMP O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1 ZINC000040930162 569834674 /nfs/dbraw/zinc/83/46/74/569834674.db2.gz PPYCGMVOOFJLFQ-UHFFFAOYSA-N 2 1 459.594 3.729 50 0 JHAAMP CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000014732436 524032230 /nfs/dbraw/zinc/03/22/30/524032230.db2.gz USJZFPMKIFANFR-RUZDIDTESA-N 2 1 471.649 3.745 50 0 JHAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014750078 527670452 /nfs/dbraw/zinc/67/04/52/527670452.db2.gz QRIHGAOTNGFYJB-LBNVMWSVSA-N 2 1 491.676 3.531 50 0 JHAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccccc2)C1 ZINC000014750078 527670457 /nfs/dbraw/zinc/67/04/57/527670457.db2.gz QRIHGAOTNGFYJB-LBNVMWSVSA-N 2 1 491.676 3.531 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4ccc5ncccc5c4)CC3)cc2)CC1 ZINC000015007368 555851858 /nfs/dbraw/zinc/85/18/58/555851858.db2.gz OMWGNSCRAKSGQW-UHFFFAOYSA-N 2 1 457.622 3.771 50 0 JHAAMP CN(C)c1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)c1 ZINC000019757487 556366465 /nfs/dbraw/zinc/36/64/65/556366465.db2.gz QMRLAQBUPGXSLV-RPLLCQBOSA-N 2 1 463.670 3.609 50 0 JHAAMP CN1CC[NH+](CCCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000035561566 569704421 /nfs/dbraw/zinc/70/44/21/569704421.db2.gz YLIJAZDDFNIGPJ-UHFFFAOYSA-N 2 1 487.692 3.655 50 0 JHAAMP CCCC[N@@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1cccs1 ZINC000033048310 520508880 /nfs/dbraw/zinc/50/88/80/520508880.db2.gz PFQDKASACRZVAW-UHFFFAOYSA-N 2 1 486.711 3.845 50 0 JHAAMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014743354 523611134 /nfs/dbraw/zinc/61/11/34/523611134.db2.gz TUNCBZPBDMDBFH-HSZRJFAPSA-N 2 1 463.670 3.640 50 0 JHAAMP O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@H+]2CCC[C@H](O)C2)CC1 ZINC000012019959 562958461 /nfs/dbraw/zinc/95/84/61/562958461.db2.gz WKNYXGJOIYXDGC-HOFKKMOUSA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@H](O)C2)CC1 ZINC000012019959 562958462 /nfs/dbraw/zinc/95/84/62/562958462.db2.gz WKNYXGJOIYXDGC-HOFKKMOUSA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@H](O)C2)CC1 ZINC000012019959 562958463 /nfs/dbraw/zinc/95/84/63/562958463.db2.gz WKNYXGJOIYXDGC-HOFKKMOUSA-N 2 1 481.612 3.599 50 0 JHAAMP COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc3c(c1)nc(C[NH+]1CCCCC1)n3C)CC2 ZINC000096223544 569739777 /nfs/dbraw/zinc/73/97/77/569739777.db2.gz GKJOJUTUYLIMPV-UHFFFAOYSA-N 2 1 491.636 3.963 50 0 JHAAMP COc1cc2c(cc1OC)C[N@@H+](CCC(=O)Nc1ccc3c(c1)nc(C[NH+]1CCCCC1)n3C)CC2 ZINC000096223544 569739778 /nfs/dbraw/zinc/73/97/78/569739778.db2.gz GKJOJUTUYLIMPV-UHFFFAOYSA-N 2 1 491.636 3.963 50 0 JHAAMP COc1cccc([C@@H]2C[N@@H+](Cc3ccc[nH]3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000105052640 569852595 /nfs/dbraw/zinc/85/25/95/569852595.db2.gz KRWPXTYFDGCFBS-BVAGGSTKSA-N 2 1 452.643 3.819 50 0 JHAAMP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000245328845 570066164 /nfs/dbraw/zinc/06/61/64/570066164.db2.gz QBDMXLHSCBAFKB-BWKNWUBXSA-N 2 1 472.649 3.523 50 0 JHAAMP CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc3cc4c(cc3n(CC[NH+]3CCCCC3)c2=O)CCC4)C1 ZINC000014995911 521113155 /nfs/dbraw/zinc/11/31/55/521113155.db2.gz RGDULXORSRNKGS-HSZRJFAPSA-N 2 1 465.638 3.751 50 0 JHAAMP CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000014745951 521928477 /nfs/dbraw/zinc/92/84/77/521928477.db2.gz RLNRLYIUNFOXJP-DEOSSOPVSA-N 2 1 463.670 3.935 50 0 JHAAMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014743353 523610906 /nfs/dbraw/zinc/61/09/06/523610906.db2.gz TUNCBZPBDMDBFH-QHCPKHFHSA-N 2 1 463.670 3.640 50 0 JHAAMP C[N@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccccc2)C1 ZINC000014541502 555832041 /nfs/dbraw/zinc/83/20/41/555832041.db2.gz MECMQMZASZQLBO-FBLLAGFSSA-N 2 1 466.601 3.503 50 0 JHAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1 ZINC000014541502 555832043 /nfs/dbraw/zinc/83/20/43/555832043.db2.gz MECMQMZASZQLBO-FBLLAGFSSA-N 2 1 466.601 3.503 50 0 JHAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccccc2)C1 ZINC000014541502 555832045 /nfs/dbraw/zinc/83/20/45/555832045.db2.gz MECMQMZASZQLBO-FBLLAGFSSA-N 2 1 466.601 3.503 50 0 JHAAMP NC(=O)C1CC[NH+](CCCCNc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000032916223 556540188 /nfs/dbraw/zinc/54/01/88/556540188.db2.gz USUMZHDJPYNNHN-UHFFFAOYSA-N 2 1 484.714 3.945 50 0 JHAAMP O=C(NCCC[NH+]1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314991 569672648 /nfs/dbraw/zinc/67/26/48/569672648.db2.gz SZZZIYONUMQTFW-UHFFFAOYSA-N 2 1 492.639 3.879 50 0 JHAAMP O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CCC[N@H+](Cc3cccc(Cl)c3)CC2)[nH]1 ZINC000035926879 569729999 /nfs/dbraw/zinc/72/99/99/569729999.db2.gz YIWQEZQJQIXAQX-UHFFFAOYSA-N 2 1 499.103 3.586 50 0 JHAAMP C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCC[NH+]3CCCCC3)c(=O)cc21 ZINC000012654593 195077788 /nfs/dbraw/zinc/07/77/88/195077788.db2.gz WNPWUOPAHIUPAL-NRFANRHFSA-N 2 1 467.610 3.844 50 0 biogenic JHAAMP COc1ccc2c(c1)O[C@H](C)C[N@@H+](CCC(=O)N1CCC[NH+](Cc3ccccc3F)CC1)C2 ZINC000012328489 525569161 /nfs/dbraw/zinc/56/91/61/525569161.db2.gz TURWTNFFOPIXEX-HXUWFJFHSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@H](C)C[N@H+](CCC(=O)N1CCC[NH+](Cc3ccccc3F)CC1)C2 ZINC000012328489 525569173 /nfs/dbraw/zinc/56/91/73/525569173.db2.gz TURWTNFFOPIXEX-HXUWFJFHSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@H](C)C[NH+](CCC(=O)N1CCC[N@H+](Cc3ccccc3F)CC1)C2 ZINC000012328489 525569183 /nfs/dbraw/zinc/56/91/83/525569183.db2.gz TURWTNFFOPIXEX-HXUWFJFHSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@H](C)C[NH+](CCC(=O)N1CCC[N@@H+](Cc3ccccc3F)CC1)C2 ZINC000012328489 525569191 /nfs/dbraw/zinc/56/91/91/525569191.db2.gz TURWTNFFOPIXEX-HXUWFJFHSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc(C[NH2+]CCOc2ccccc2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012072371 555902208 /nfs/dbraw/zinc/90/22/08/555902208.db2.gz BCUJOAWPXSAMMX-XMMPIXPASA-N 2 1 450.579 3.736 50 0 JHAAMP CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]CC1([NH+]3CCCCC3)CCCC1)CC2 ZINC000032582112 556447309 /nfs/dbraw/zinc/44/73/09/556447309.db2.gz WKGIDAYBRJOWGH-HSZRJFAPSA-N 2 1 463.670 3.938 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CC[C@@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779352 570176301 /nfs/dbraw/zinc/17/63/01/570176301.db2.gz TYPCIBZBPABGIZ-HHHXNRCGSA-N 2 1 489.708 3.512 50 0 JHAAMP C[N@@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH+]2CCC(Cc3ccccc3)CC2)CC1 ZINC000012306198 523808466 /nfs/dbraw/zinc/80/84/66/523808466.db2.gz GMJUQNMCMMQHDG-UHFFFAOYSA-N 2 1 451.640 3.628 50 0 JHAAMP C[N@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH+]2CCC(Cc3ccccc3)CC2)CC1 ZINC000012306198 523808475 /nfs/dbraw/zinc/80/84/75/523808475.db2.gz GMJUQNMCMMQHDG-UHFFFAOYSA-N 2 1 451.640 3.628 50 0 JHAAMP O=C(CC[NH+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([N@H+]2CCC[C@H](O)C2)CC1 ZINC000039353473 563136729 /nfs/dbraw/zinc/13/67/29/563136729.db2.gz WKNYXGJOIYXDGC-WNCULLNHSA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@H](O)C2)CC1 ZINC000039353473 563136730 /nfs/dbraw/zinc/13/67/30/563136730.db2.gz WKNYXGJOIYXDGC-WNCULLNHSA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@H](O)C2)CC1 ZINC000039353473 563136731 /nfs/dbraw/zinc/13/67/31/563136731.db2.gz WKNYXGJOIYXDGC-WNCULLNHSA-N 2 1 481.612 3.599 50 0 JHAAMP CC[C@H](C)[N@@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266112 523935753 /nfs/dbraw/zinc/93/57/53/523935753.db2.gz JTIKKSLHQFVLAD-SFHVURJKSA-N 2 1 484.670 3.765 50 0 JHAAMP Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000014751701 527542988 /nfs/dbraw/zinc/54/29/88/527542988.db2.gz QROIQXWFJDKDTQ-AREMUKBSSA-N 2 1 483.660 3.730 50 0 JHAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CCc2ccccc2)C1 ZINC000014539808 555829732 /nfs/dbraw/zinc/82/97/32/555829732.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 2 1 480.628 3.546 50 0 JHAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014539808 555829736 /nfs/dbraw/zinc/82/97/36/555829736.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 2 1 480.628 3.546 50 0 JHAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014539808 555829739 /nfs/dbraw/zinc/82/97/39/555829739.db2.gz OVMHMJBLDRDMML-PPJWLVRDSA-N 2 1 480.628 3.546 50 0 JHAAMP COC(=O)c1c(OC[C@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@@H+](Cc1cccc3ccccc31)CC2 ZINC000014996040 521781437 /nfs/dbraw/zinc/78/14/37/521781437.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 2 1 489.616 3.567 50 0 JHAAMP COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1cccc3ccccc31)CC2 ZINC000014996040 521781444 /nfs/dbraw/zinc/78/14/44/521781444.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 2 1 489.616 3.567 50 0 JHAAMP COC(=O)c1c(OC[C@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1cccc3ccccc31)CC2 ZINC000014996040 521781454 /nfs/dbraw/zinc/78/14/54/521781454.db2.gz QKXNFPBLJMKONS-NRFANRHFSA-N 2 1 489.616 3.567 50 0 JHAAMP COC(=O)c1c(OC[C@@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@@H+](Cc1cccc3ccccc31)CC2 ZINC000014996038 521781675 /nfs/dbraw/zinc/78/16/75/521781675.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 2 1 489.616 3.567 50 0 JHAAMP COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1cccc3ccccc31)CC2 ZINC000014996038 521781687 /nfs/dbraw/zinc/78/16/87/521781687.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 2 1 489.616 3.567 50 0 JHAAMP COC(=O)c1c(OC[C@@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1cccc3ccccc31)CC2 ZINC000014996038 521781699 /nfs/dbraw/zinc/78/16/99/521781699.db2.gz QKXNFPBLJMKONS-OAQYLSRUSA-N 2 1 489.616 3.567 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCC[N@@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247041 526072503 /nfs/dbraw/zinc/07/25/03/526072503.db2.gz WXUHSADRCYAFFF-SQHAQQRYSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCC[NH+](C)C3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000012247041 526072509 /nfs/dbraw/zinc/07/25/09/526072509.db2.gz WXUHSADRCYAFFF-SQHAQQRYSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCC[NH+](C)C3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000012247041 526072515 /nfs/dbraw/zinc/07/25/15/526072515.db2.gz WXUHSADRCYAFFF-SQHAQQRYSA-N 2 1 464.654 3.714 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[NH+](CCc3ccccc3)C2)cn1 ZINC000014542955 555833987 /nfs/dbraw/zinc/83/39/87/555833987.db2.gz HUMVVHZUNYVRRI-JIMJEQGWSA-N 2 1 464.654 3.550 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@@H+](CCc3ccccc3)C2)cn1 ZINC000014542955 555833990 /nfs/dbraw/zinc/83/39/90/555833990.db2.gz HUMVVHZUNYVRRI-JIMJEQGWSA-N 2 1 464.654 3.550 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@H+](CCc3ccccc3)C2)cn1 ZINC000014542955 555833994 /nfs/dbraw/zinc/83/39/94/555833994.db2.gz HUMVVHZUNYVRRI-JIMJEQGWSA-N 2 1 464.654 3.550 50 0 JHAAMP COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382102 563127909 /nfs/dbraw/zinc/12/79/09/563127909.db2.gz OSXFATOLZGZLSK-UHFFFAOYSA-N 2 1 490.652 3.865 50 0 in-vitro JHAAMP COc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)cc1 ZINC000009265749 555041631 /nfs/dbraw/zinc/04/16/31/555041631.db2.gz ZFYLJJSEEKDUKX-UHFFFAOYSA-N 2 1 474.634 3.949 50 0 JHAAMP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc3ccc4c(c3)Cc3ccccc3-4)C2)n1 ZINC000011787201 555820860 /nfs/dbraw/zinc/82/08/60/555820860.db2.gz PLKJTIDOSGAYFJ-BVAGGSTKSA-N 2 1 487.673 3.769 50 0 JHAAMP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc3ccc4c(c3)Cc3ccccc3-4)C2)n1 ZINC000011787201 555820862 /nfs/dbraw/zinc/82/08/62/555820862.db2.gz PLKJTIDOSGAYFJ-BVAGGSTKSA-N 2 1 487.673 3.769 50 0 JHAAMP COc1ccccc1CC[NH2+]Cc1cccn1-c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000020576355 555831152 /nfs/dbraw/zinc/83/11/52/555831152.db2.gz VHJKJIIQPPLAHV-UHFFFAOYSA-N 2 1 488.661 3.992 50 0 JHAAMP CC[C@@H](C)[N@@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266111 522086398 /nfs/dbraw/zinc/08/63/98/522086398.db2.gz JTIKKSLHQFVLAD-GOSISDBHSA-N 2 1 484.670 3.765 50 0 JHAAMP COc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000009265751 555041576 /nfs/dbraw/zinc/04/15/76/555041576.db2.gz BDJPHSYUYKANBY-UHFFFAOYSA-N 2 1 474.634 3.949 50 0 JHAAMP CCOc1ccccc1C[N@@H+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCC[NH+](C)CC1 ZINC000020256598 555744070 /nfs/dbraw/zinc/74/40/70/555744070.db2.gz RNILGLVFDJHNLJ-RPBOFIJWSA-N 2 1 483.678 3.993 50 0 JHAAMP CCOc1ccccc1C[N@H+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCC[NH+](C)CC1 ZINC000020256598 555744072 /nfs/dbraw/zinc/74/40/72/555744072.db2.gz RNILGLVFDJHNLJ-RPBOFIJWSA-N 2 1 483.678 3.993 50 0 JHAAMP CCOc1ccccc1C[NH+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCC[N@H+](C)CC1 ZINC000020256598 555744075 /nfs/dbraw/zinc/74/40/75/555744075.db2.gz RNILGLVFDJHNLJ-RPBOFIJWSA-N 2 1 483.678 3.993 50 0 JHAAMP CCOc1ccccc1C[NH+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCC[N@@H+](C)CC1 ZINC000020256598 555744079 /nfs/dbraw/zinc/74/40/79/555744079.db2.gz RNILGLVFDJHNLJ-RPBOFIJWSA-N 2 1 483.678 3.993 50 0 JHAAMP C[N@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH2+][C@@H]2CCCC[C@H]2c2ccccc2)CC1 ZINC000019810403 556381295 /nfs/dbraw/zinc/38/12/95/556381295.db2.gz NSJLXPMSKKDKRH-LEWJYISDSA-N 2 1 451.640 3.990 50 0 JHAAMP Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000014753821 527546639 /nfs/dbraw/zinc/54/66/39/527546639.db2.gz ARUDGTWDJIUVPU-DEOSSOPVSA-N 2 1 475.612 3.601 50 0 JHAAMP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014533082 555821387 /nfs/dbraw/zinc/82/13/87/555821387.db2.gz URWAMEBPFCIGDI-LEWJYISDSA-N 2 1 493.570 3.996 50 0 JHAAMP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871376 555846730 /nfs/dbraw/zinc/84/67/30/555846730.db2.gz VNYNZYKOTWFTQL-RUZDIDTESA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871376 555846733 /nfs/dbraw/zinc/84/67/33/555846733.db2.gz VNYNZYKOTWFTQL-RUZDIDTESA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871376 555846737 /nfs/dbraw/zinc/84/67/37/555846737.db2.gz VNYNZYKOTWFTQL-RUZDIDTESA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871376 555846738 /nfs/dbraw/zinc/84/67/38/555846738.db2.gz VNYNZYKOTWFTQL-RUZDIDTESA-N 2 1 495.664 3.533 50 0 JHAAMP Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2c(-c3ccc(F)cc3)noc2N2CC[NH+](C)CC2)cc1 ZINC000036312215 569760024 /nfs/dbraw/zinc/76/00/24/569760024.db2.gz CPFBUSSRALWKSE-UHFFFAOYSA-N 2 1 479.600 3.745 50 0 JHAAMP Cc1c(C(=O)NCC[N@@H+](Cc2ccco2)C2CCCC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033266110 525612101 /nfs/dbraw/zinc/61/21/01/525612101.db2.gz MECMJDWGZTWJFN-UHFFFAOYSA-N 2 1 482.654 3.519 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368341 555131183 /nfs/dbraw/zinc/13/11/83/555131183.db2.gz YSWCXFNUDOYGJS-DEOSSOPVSA-N 2 1 464.610 3.765 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368341 555131186 /nfs/dbraw/zinc/13/11/86/555131186.db2.gz YSWCXFNUDOYGJS-DEOSSOPVSA-N 2 1 464.610 3.765 50 0 JHAAMP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014532146 555819669 /nfs/dbraw/zinc/81/96/69/555819669.db2.gz YLOPRMDYQXEWLL-LEWJYISDSA-N 2 1 478.559 3.685 50 0 JHAAMP CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000012190798 555938109 /nfs/dbraw/zinc/93/81/09/555938109.db2.gz KRMAJSRADMGBPZ-HOFKKMOUSA-N 2 1 465.642 3.955 50 0 JHAAMP COc1ccc(C[N@@H+](C)CC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1Cn1cncn1 ZINC000012587990 556084632 /nfs/dbraw/zinc/08/46/32/556084632.db2.gz CGMHTECTYPYFBD-UHFFFAOYSA-N 2 1 451.590 3.861 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 ZINC000299796839 570177358 /nfs/dbraw/zinc/17/73/58/570177358.db2.gz OMLKTKSIYXSOIQ-FQEVSTJZSA-N 2 1 460.626 3.660 50 0 JHAAMP COc1cc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)ccc1O ZINC000011874504 555847906 /nfs/dbraw/zinc/84/79/06/555847906.db2.gz PTQDKTPHNVAYPX-QHCPKHFHSA-N 2 1 451.611 3.737 50 0 JHAAMP COc1cc(C[N@H+]2CCC[C@@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)ccc1O ZINC000011874504 555847908 /nfs/dbraw/zinc/84/79/08/555847908.db2.gz PTQDKTPHNVAYPX-QHCPKHFHSA-N 2 1 451.611 3.737 50 0 JHAAMP O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035404434 569691497 /nfs/dbraw/zinc/69/14/97/569691497.db2.gz PCCRIBVICHESRR-UHFFFAOYSA-N 2 1 451.590 3.577 50 0 JHAAMP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035404434 569691499 /nfs/dbraw/zinc/69/14/99/569691499.db2.gz PCCRIBVICHESRR-UHFFFAOYSA-N 2 1 451.590 3.577 50 0 JHAAMP CC[NH+](CC)CCCNC(=O)CCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000009851010 555553775 /nfs/dbraw/zinc/55/37/75/555553775.db2.gz SWKGVPBHAMOYDK-UHFFFAOYSA-N 2 1 464.654 3.549 50 0 JHAAMP O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@H+]2CCC[C@@H](O)C2)CC1 ZINC000012019956 562958425 /nfs/dbraw/zinc/95/84/25/562958425.db2.gz WKNYXGJOIYXDGC-KCWPFWIISA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@@H](O)C2)CC1 ZINC000012019956 562958426 /nfs/dbraw/zinc/95/84/26/562958426.db2.gz WKNYXGJOIYXDGC-KCWPFWIISA-N 2 1 481.612 3.599 50 0 JHAAMP O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCC[C@@H](O)C2)CC1 ZINC000012019956 562958427 /nfs/dbraw/zinc/95/84/27/562958427.db2.gz WKNYXGJOIYXDGC-KCWPFWIISA-N 2 1 481.612 3.599 50 0 JHAAMP C[NH+](C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1cccc(F)c1 ZINC000036312217 569760170 /nfs/dbraw/zinc/76/01/70/569760170.db2.gz IIKQLYIWAHYRER-UHFFFAOYSA-N 2 1 483.563 3.576 50 0 JHAAMP COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CCC(=O)N1CCC[NH+](Cc3ccccc3F)CC1)C2 ZINC000039500000 569810049 /nfs/dbraw/zinc/81/00/49/569810049.db2.gz TURWTNFFOPIXEX-FQEVSTJZSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@@H](C)C[N@H+](CCC(=O)N1CCC[NH+](Cc3ccccc3F)CC1)C2 ZINC000039500000 569810050 /nfs/dbraw/zinc/81/00/50/569810050.db2.gz TURWTNFFOPIXEX-FQEVSTJZSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@@H](C)C[NH+](CCC(=O)N1CCC[N@H+](Cc3ccccc3F)CC1)C2 ZINC000039500000 569810051 /nfs/dbraw/zinc/81/00/51/569810051.db2.gz TURWTNFFOPIXEX-FQEVSTJZSA-N 2 1 455.574 3.542 50 0 JHAAMP COc1ccc2c(c1)O[C@@H](C)C[NH+](CCC(=O)N1CCC[N@@H+](Cc3ccccc3F)CC1)C2 ZINC000039500000 569810052 /nfs/dbraw/zinc/81/00/52/569810052.db2.gz TURWTNFFOPIXEX-FQEVSTJZSA-N 2 1 455.574 3.542 50 0 JHAAMP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000245329168 570066204 /nfs/dbraw/zinc/06/62/04/570066204.db2.gz REFUMEYOVRLNOT-BWKNWUBXSA-N 2 1 472.649 3.523 50 0 JHAAMP CC(C)[N@H+]1CCC[C@H](CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012434670 519678131 /nfs/dbraw/zinc/67/81/31/519678131.db2.gz MGXMZSDQJMTYCI-JOCHJYFZSA-N 2 1 450.627 3.975 50 0 JHAAMP Cc1ccc(-n2ncc(C(=O)NCC[N@@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)c(C)c1 ZINC000021880568 525932866 /nfs/dbraw/zinc/93/28/66/525932866.db2.gz BWIPRCRVYJGSNV-UHFFFAOYSA-N 2 1 457.622 3.744 50 0 JHAAMP Cc1ccc(-n2ncc(C(=O)NCC[N@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)c(C)c1 ZINC000021880568 525932874 /nfs/dbraw/zinc/93/28/74/525932874.db2.gz BWIPRCRVYJGSNV-UHFFFAOYSA-N 2 1 457.622 3.744 50 0 JHAAMP Cc1ccc(NC(=O)NCC[N@@H+]2CCC[C@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@@H](C)C1 ZINC000040149919 569819400 /nfs/dbraw/zinc/81/94/00/569819400.db2.gz LAWIIMSDQPCEHO-VQTJNVASSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@H](C)C2)cc1NC(=O)NCC[N@@H+]1CCC[C@@H](C)C1 ZINC000040149919 569819402 /nfs/dbraw/zinc/81/94/02/569819402.db2.gz LAWIIMSDQPCEHO-VQTJNVASSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@H](C)C2)cc1NC(=O)NCC[N@H+]1CCC[C@@H](C)C1 ZINC000040149919 569819403 /nfs/dbraw/zinc/81/94/03/569819403.db2.gz LAWIIMSDQPCEHO-VQTJNVASSA-N 2 1 458.651 3.702 50 0 JHAAMP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138073 570045944 /nfs/dbraw/zinc/04/59/44/570045944.db2.gz BXPSRSXZHBZHGX-BDYUSTAISA-N 2 1 497.083 3.814 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@H+](C)CCOc4ccc(C)cc4)CC3)cc2)CC1 ZINC000012726947 195097717 /nfs/dbraw/zinc/09/77/17/195097717.db2.gz VTAFPYBIBUONAK-UHFFFAOYSA-N 2 1 464.654 3.752 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@@H+](C)CCOc4ccc(C)cc4)CC3)cc2)CC1 ZINC000012726947 195097720 /nfs/dbraw/zinc/09/77/20/195097720.db2.gz VTAFPYBIBUONAK-UHFFFAOYSA-N 2 1 464.654 3.752 50 0 JHAAMP COc1cccc([C@H]2C[N@@H+](Cc3ccc[nH]3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000034760495 524180862 /nfs/dbraw/zinc/18/08/62/524180862.db2.gz KRWPXTYFDGCFBS-ZEQKJWHPSA-N 2 1 452.643 3.819 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368340 555131167 /nfs/dbraw/zinc/13/11/67/555131167.db2.gz YSWCXFNUDOYGJS-XMMPIXPASA-N 2 1 464.610 3.765 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009368340 555131169 /nfs/dbraw/zinc/13/11/69/555131169.db2.gz YSWCXFNUDOYGJS-XMMPIXPASA-N 2 1 464.610 3.765 50 0 JHAAMP CC[NH+](CC)CCNC(=O)CCCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000009907297 555564181 /nfs/dbraw/zinc/56/41/81/555564181.db2.gz CSMPDFPCXJFZHA-UHFFFAOYSA-N 2 1 464.654 3.549 50 0 JHAAMP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000020153794 555673454 /nfs/dbraw/zinc/67/34/54/555673454.db2.gz KZQKJXVUTGQWIZ-BGYRXZFFSA-N 2 1 468.715 3.949 50 0 JHAAMP CC(C)[N@H+]1CCC[C@@H](CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1 ZINC000012434669 519675467 /nfs/dbraw/zinc/67/54/67/519675467.db2.gz MGXMZSDQJMTYCI-QFIPXVFZSA-N 2 1 450.627 3.975 50 0 JHAAMP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cccn1-c1nnc(N2CCCCCC2)s1 ZINC000015671827 555928986 /nfs/dbraw/zinc/92/89/86/555928986.db2.gz PMQOUOXGBGSUKG-UHFFFAOYSA-N 2 1 499.729 3.779 50 0 JHAAMP CC1CC[NH+](Cc2nc3sc4c(c3c(NCCCC[NH+]3CCN(C)CC3)n2)CCC4)CC1 ZINC000032923630 556541959 /nfs/dbraw/zinc/54/19/59/556541959.db2.gz VEJFWEKIZPIHKD-UHFFFAOYSA-N 2 1 456.704 3.851 50 0 JHAAMP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138076 570045959 /nfs/dbraw/zinc/04/59/59/570045959.db2.gz BXPSRSXZHBZHGX-VPUSJEBWSA-N 2 1 497.083 3.814 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776184 570176135 /nfs/dbraw/zinc/17/61/35/570176135.db2.gz LFDITWRZOSJPGW-NDEPHWFRSA-N 2 1 489.708 3.687 50 0 JHAAMP Cc1c(C(=O)NCCC[N@@H+](Cc2ccccc2)C(C)C)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048290 525608784 /nfs/dbraw/zinc/60/87/84/525608784.db2.gz ZNZXMEDDFNXUHC-UHFFFAOYSA-N 2 1 480.682 3.782 50 0 JHAAMP Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)c1 ZINC000011995274 555878210 /nfs/dbraw/zinc/87/82/10/555878210.db2.gz XQTTWHBRAVCZBT-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1 ZINC000011995274 555878213 /nfs/dbraw/zinc/87/82/13/555878213.db2.gz XQTTWHBRAVCZBT-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1 ZINC000011995274 555878215 /nfs/dbraw/zinc/87/82/15/555878215.db2.gz XQTTWHBRAVCZBT-RPWUZVMVSA-N 2 1 467.683 3.610 50 0 JHAAMP Cc1ccc(NC(=O)NCC[N@@H+]2CCC[C@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@H](C)C1 ZINC000040149918 569819358 /nfs/dbraw/zinc/81/93/58/569819358.db2.gz LAWIIMSDQPCEHO-PMACEKPBSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@H](C)C2)cc1NC(=O)NCC[N@@H+]1CCC[C@H](C)C1 ZINC000040149918 569819360 /nfs/dbraw/zinc/81/93/60/569819360.db2.gz LAWIIMSDQPCEHO-PMACEKPBSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@H](C)C2)cc1NC(=O)NCC[N@H+]1CCC[C@H](C)C1 ZINC000040149918 569819361 /nfs/dbraw/zinc/81/93/61/569819361.db2.gz LAWIIMSDQPCEHO-PMACEKPBSA-N 2 1 458.651 3.702 50 0 JHAAMP C[NH+](C)[C@@H]1CC[N@@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)N1CCC(O)CC1 ZINC000299761616 570174728 /nfs/dbraw/zinc/17/47/28/570174728.db2.gz LWRWPBASUNMHGK-LBNVMWSVSA-N 2 1 463.666 3.834 50 0 JHAAMP CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000014745950 521927653 /nfs/dbraw/zinc/92/76/53/521927653.db2.gz RLNRLYIUNFOXJP-XMMPIXPASA-N 2 1 463.670 3.935 50 0 JHAAMP C[N@H+]1CCCN(C(=O)c2nc3sccn3c2C[NH+](Cc2ccccc2)CC2CCC2)CC1 ZINC000012442959 523807857 /nfs/dbraw/zinc/80/78/57/523807857.db2.gz DLDZONVZKIIOJD-UHFFFAOYSA-N 2 1 451.640 3.976 50 0 JHAAMP C[NH+]1CCCN(C(=O)c2nc3sccn3c2C[N@@H+](Cc2ccccc2)CC2CCC2)CC1 ZINC000012442959 523807866 /nfs/dbraw/zinc/80/78/66/523807866.db2.gz DLDZONVZKIIOJD-UHFFFAOYSA-N 2 1 451.640 3.976 50 0 JHAAMP C[NH+]1CCCN(C(=O)c2nc3sccn3c2C[N@H+](Cc2ccccc2)CC2CCC2)CC1 ZINC000012442959 523807871 /nfs/dbraw/zinc/80/78/71/523807871.db2.gz DLDZONVZKIIOJD-UHFFFAOYSA-N 2 1 451.640 3.976 50 0 JHAAMP Cc1c(C(=O)NCCC[N@@H+](Cc2ccco2)C2CCCC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033266109 525610348 /nfs/dbraw/zinc/61/03/48/525610348.db2.gz VCPXEBJFIWIGPA-UHFFFAOYSA-N 2 1 496.681 3.909 50 0 JHAAMP C[N@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccccc2)C1 ZINC000014541501 555832076 /nfs/dbraw/zinc/83/20/76/555832076.db2.gz MECMQMZASZQLBO-SGIRGMQISA-N 2 1 466.601 3.503 50 0 JHAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1 ZINC000014541501 555832077 /nfs/dbraw/zinc/83/20/77/555832077.db2.gz MECMQMZASZQLBO-SGIRGMQISA-N 2 1 466.601 3.503 50 0 JHAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccccc2)C1 ZINC000014541501 555832079 /nfs/dbraw/zinc/83/20/79/555832079.db2.gz MECMQMZASZQLBO-SGIRGMQISA-N 2 1 466.601 3.503 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(C[N@@H+]4CCO[C@@H](C)C4)c3)cc2C)CC1 ZINC000069972767 569694327 /nfs/dbraw/zinc/69/43/27/569694327.db2.gz JWKFAYXXJQASGM-QFIPXVFZSA-N 2 1 465.642 3.679 50 0 JHAAMP CC[NH+]1CCN(c2ccc(NC(=O)NCc3cccc(C[N@H+]4CCO[C@@H](C)C4)c3)cc2C)CC1 ZINC000069972767 569694329 /nfs/dbraw/zinc/69/43/29/569694329.db2.gz JWKFAYXXJQASGM-QFIPXVFZSA-N 2 1 465.642 3.679 50 0 JHAAMP Cc1ccc(NC(=O)NCC[N@@H+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[NH+]1CCC[C@@H](C)C1 ZINC000195529370 569873549 /nfs/dbraw/zinc/87/35/49/569873549.db2.gz LAWIIMSDQPCEHO-WOJBJXKFSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[N@@H+]1CCC[C@@H](C)C1 ZINC000195529370 569873550 /nfs/dbraw/zinc/87/35/50/569873550.db2.gz LAWIIMSDQPCEHO-WOJBJXKFSA-N 2 1 458.651 3.702 50 0 JHAAMP Cc1ccc(NC(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1NC(=O)NCC[N@H+]1CCC[C@@H](C)C1 ZINC000195529370 569873551 /nfs/dbraw/zinc/87/35/51/569873551.db2.gz LAWIIMSDQPCEHO-WOJBJXKFSA-N 2 1 458.651 3.702 50 0 JHAAMP COc1cccc([C@@H]2C[N@@H+](Cc3ccc[nH]3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000245327569 570065259 /nfs/dbraw/zinc/06/52/59/570065259.db2.gz KRWPXTYFDGCFBS-OZXSUGGESA-N 2 1 452.643 3.819 50 0 JHAAMP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000011974099 555875191 /nfs/dbraw/zinc/87/51/91/555875191.db2.gz YKHWLDHRIYPFQA-SFHVURJKSA-N 2 1 497.043 3.769 50 0 JHAAMP C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014744956 523848460 /nfs/dbraw/zinc/84/84/60/523848460.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 2 1 453.602 3.943 50 0 JHAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014744956 523848465 /nfs/dbraw/zinc/84/84/65/523848465.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 2 1 453.602 3.943 50 0 JHAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014744956 523848469 /nfs/dbraw/zinc/84/84/69/523848469.db2.gz ULCOVSWLKIYMLA-ARNLJNQMSA-N 2 1 453.602 3.943 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCC[N@@H+](C)C3)CC2)[NH+](C)Cc2ccccn2)c1 ZINC000012247043 526073138 /nfs/dbraw/zinc/07/31/38/526073138.db2.gz WXUHSADRCYAFFF-IGKIAQTJSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000012247043 526073149 /nfs/dbraw/zinc/07/31/49/526073149.db2.gz WXUHSADRCYAFFF-IGKIAQTJSA-N 2 1 464.654 3.714 50 0 JHAAMP COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000012247043 526073153 /nfs/dbraw/zinc/07/31/53/526073153.db2.gz WXUHSADRCYAFFF-IGKIAQTJSA-N 2 1 464.654 3.714 50 0 JHAAMP Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000014751699 527543839 /nfs/dbraw/zinc/54/38/39/527543839.db2.gz QROIQXWFJDKDTQ-SANMLTNESA-N 2 1 483.660 3.730 50 0 JHAAMP C[NH+](C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014532348 555820030 /nfs/dbraw/zinc/82/00/30/555820030.db2.gz YZHYKEAAJWVLDF-LEWJYISDSA-N 2 1 463.544 3.900 50 0 JHAAMP c1cc(C[NH2+]CCc2ccccc2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000020576310 555831156 /nfs/dbraw/zinc/83/11/56/555831156.db2.gz GKLWMSZYHCBOST-UHFFFAOYSA-N 2 1 458.635 3.983 50 0 JHAAMP COc1cc(C[N@@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)ccc1O ZINC000011874503 555847972 /nfs/dbraw/zinc/84/79/72/555847972.db2.gz PTQDKTPHNVAYPX-HSZRJFAPSA-N 2 1 451.611 3.737 50 0 JHAAMP COc1cc(C[N@H+]2CCC[C@H](CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)ccc1O ZINC000011874503 555847975 /nfs/dbraw/zinc/84/79/75/555847975.db2.gz PTQDKTPHNVAYPX-HSZRJFAPSA-N 2 1 451.611 3.737 50 0 JHAAMP Cc1ccc(-n2ncc(C(=O)NCC[N@@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)cc1C ZINC000008595040 562943665 /nfs/dbraw/zinc/94/36/65/562943665.db2.gz BKQFDRQBVCJCCL-UHFFFAOYSA-N 2 1 457.622 3.744 50 0 JHAAMP Cc1ccc(-n2ncc(C(=O)NCC[N@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)cc1C ZINC000008595040 562943667 /nfs/dbraw/zinc/94/36/67/562943667.db2.gz BKQFDRQBVCJCCL-UHFFFAOYSA-N 2 1 457.622 3.744 50 0 JHAAMP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@H+]3CC[C@@H](c4ccccc4)C3)c1[O-])CC2 ZINC000226890381 570039342 /nfs/dbraw/zinc/03/93/42/570039342.db2.gz BDOYTXBPSGUHRT-OAQYLSRUSA-N 2 1 476.573 3.910 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 ZINC000299796853 570177402 /nfs/dbraw/zinc/17/74/02/570177402.db2.gz OMLKTKSIYXSOIQ-HXUWFJFHSA-N 2 1 460.626 3.660 50 0 JHAAMP CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc3cc4c(cc3n(CC[NH+]3CCCCC3)c2=O)CCC4)C1 ZINC000014995913 521298601 /nfs/dbraw/zinc/29/86/01/521298601.db2.gz RGDULXORSRNKGS-QHCPKHFHSA-N 2 1 465.638 3.751 50 0 JHAAMP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846637 /nfs/dbraw/zinc/84/66/37/555846637.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846639 /nfs/dbraw/zinc/84/66/39/555846639.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846641 /nfs/dbraw/zinc/84/66/41/555846641.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 2 1 495.664 3.533 50 0 JHAAMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846642 /nfs/dbraw/zinc/84/66/42/555846642.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 2 1 495.664 3.533 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CCn4ccc5ccccc54)CC3)cc2)CC1 ZINC000011982058 555876887 /nfs/dbraw/zinc/87/68/87/555876887.db2.gz NAAYJSCZWPNLRU-UHFFFAOYSA-N 2 1 459.638 3.678 50 0 JHAAMP CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000012190801 555938181 /nfs/dbraw/zinc/93/81/81/555938181.db2.gz KRMAJSRADMGBPZ-YIXXDRMTSA-N 2 1 465.642 3.955 50 0 JHAAMP CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000014751148 519653095 /nfs/dbraw/zinc/65/30/95/519653095.db2.gz VJXOMWKQODYXJV-PYCFMQQDSA-N 2 1 461.050 3.973 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[NH+](CCc3ccccc3)C2)cn1 ZINC000014542956 555834036 /nfs/dbraw/zinc/83/40/36/555834036.db2.gz HUMVVHZUNYVRRI-NXCFDTQHSA-N 2 1 464.654 3.550 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@@H+](CCc3ccccc3)C2)cn1 ZINC000014542956 555834038 /nfs/dbraw/zinc/83/40/38/555834038.db2.gz HUMVVHZUNYVRRI-NXCFDTQHSA-N 2 1 464.654 3.550 50 0 JHAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@H+](CCc3ccccc3)C2)cn1 ZINC000014542956 555834039 /nfs/dbraw/zinc/83/40/39/555834039.db2.gz HUMVVHZUNYVRRI-NXCFDTQHSA-N 2 1 464.654 3.550 50 0 JHAAMP C[NH+](C)CC(C)(C)CNC(=O)CC[C@H]1C[N@@H+](Cc2cccc3ccccc32)CC[C@H]1N1CCOCC1 ZINC000012210943 555942932 /nfs/dbraw/zinc/94/29/32/555942932.db2.gz VIXOYZSVZPJUCW-XTEPFMGCSA-N 2 1 494.724 3.847 50 0 JHAAMP COc1cccc([C@H]2C[N@@H+](Cc3ccc[nH]3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000034760490 569657734 /nfs/dbraw/zinc/65/77/34/569657734.db2.gz KRWPXTYFDGCFBS-JYFHCDHNSA-N 2 1 452.643 3.819 50 0 JHAAMP COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCCC[N@H+]3CCc4ccccc4C3)CC1)cn2C ZINC000035562269 569704760 /nfs/dbraw/zinc/70/47/60/569704760.db2.gz UMONBDNNFGOKFA-UHFFFAOYSA-N 2 1 474.649 3.964 50 0 JHAAMP C[NH+](C)CC(C)(C)CNC(=O)CC[C@H]1C[N@@H+](Cc2ccc3ccccc3c2)CC[C@H]1N1CCOCC1 ZINC000299768416 570175460 /nfs/dbraw/zinc/17/54/60/570175460.db2.gz NIRQEOKXPLNAHC-WUFINQPMSA-N 2 1 494.724 3.847 50 0 JHAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CC[C@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779361 570176283 /nfs/dbraw/zinc/17/62/83/570176283.db2.gz TYPCIBZBPABGIZ-MHZLTWQESA-N 2 1 489.708 3.512 50 0 JHAAMP