smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000021052344 195272793 /nfs/dbraw/zinc/27/27/93/195272793.db2.gz TWKAKIYYRCZRCL-NRFANRHFSA-N 2 2 470.705 2.508 50 0 JFAALP CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000058162877 195369783 /nfs/dbraw/zinc/36/97/83/195369783.db2.gz ABQZMWMOOBJMDC-XMMPIXPASA-N 2 2 472.655 2.870 50 0 JFAALP CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000058162877 195369785 /nfs/dbraw/zinc/36/97/85/195369785.db2.gz ABQZMWMOOBJMDC-XMMPIXPASA-N 2 2 472.655 2.870 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000012244199 522020025 /nfs/dbraw/zinc/02/00/25/522020025.db2.gz XDXNGJJBHDQPAV-SFTDATJTSA-N 2 2 479.625 2.724 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000012244199 522020031 /nfs/dbraw/zinc/02/00/31/522020031.db2.gz XDXNGJJBHDQPAV-SFTDATJTSA-N 2 2 479.625 2.724 50 0 JFAALP COc1cc(OC)cc(C(=O)N2CC[NH+]([C@@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)c1 ZINC000036255067 522845882 /nfs/dbraw/zinc/84/58/82/522845882.db2.gz LPCDCEDGTPSGQW-RUZDIDTESA-N 2 2 486.657 2.623 50 0 JFAALP COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC[NH+]2CCOCC2)C[N@@H+](C)CC4)cc1 ZINC000020440989 523309470 /nfs/dbraw/zinc/30/94/70/523309470.db2.gz KAMPPXCCQITDLT-UHFFFAOYSA-N 2 2 472.636 2.868 50 0 JFAALP COc1ccc(-n2c(=O)c3c4c(sc3nc2SCC[NH+]2CCOCC2)C[N@H+](C)CC4)cc1 ZINC000020440989 523309481 /nfs/dbraw/zinc/30/94/81/523309481.db2.gz KAMPPXCCQITDLT-UHFFFAOYSA-N 2 2 472.636 2.868 50 0 JFAALP CC[C@H](C(=O)N1CC[NH+]([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036256121 523763315 /nfs/dbraw/zinc/76/33/15/523763315.db2.gz GKIFMKZVNLQPLO-UIOOFZCWSA-N 2 2 484.685 2.722 50 0 JFAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014994058 525821005 /nfs/dbraw/zinc/82/10/05/525821005.db2.gz CFXSGJPNIBSZHX-NRFANRHFSA-N 2 2 470.639 2.604 50 0 JFAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014994058 525821011 /nfs/dbraw/zinc/82/10/11/525821011.db2.gz CFXSGJPNIBSZHX-NRFANRHFSA-N 2 2 470.639 2.604 50 0 JFAALP COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023844485 556090871 /nfs/dbraw/zinc/09/08/71/556090871.db2.gz SMBIZFZBXVYHLW-JOCHJYFZSA-N 2 2 467.566 2.914 50 0 JFAALP COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023844485 556090873 /nfs/dbraw/zinc/09/08/73/556090873.db2.gz SMBIZFZBXVYHLW-JOCHJYFZSA-N 2 2 467.566 2.914 50 0 JFAALP CC1CC[NH+]([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2cccs2)CC1 ZINC000012936661 556151402 /nfs/dbraw/zinc/15/14/02/556151402.db2.gz OWEXSRDOGVKXAV-JOCHJYFZSA-N 2 2 490.695 2.887 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894132 569722867 /nfs/dbraw/zinc/72/28/67/569722867.db2.gz RMXIJQFKDLQBCY-AOYPEHQESA-N 2 2 466.601 2.527 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894132 569722868 /nfs/dbraw/zinc/72/28/68/569722868.db2.gz RMXIJQFKDLQBCY-AOYPEHQESA-N 2 2 466.601 2.527 50 0 JFAALP CC(C)[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 ZINC000012752694 195106728 /nfs/dbraw/zinc/10/67/28/195106728.db2.gz YCCUXMLSFBKMJR-SANMLTNESA-N 2 2 467.566 2.818 50 0 JFAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)CC1 ZINC000012896422 195175378 /nfs/dbraw/zinc/17/53/78/195175378.db2.gz DBOXPZJKTUIBGP-UHFFFAOYSA-N 2 2 470.639 2.539 50 0 JFAALP COc1cc(OC)cc(C(=O)N2CC[NH+]([C@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)c1 ZINC000036255065 522846581 /nfs/dbraw/zinc/84/65/81/522846581.db2.gz LPCDCEDGTPSGQW-VWLOTQADSA-N 2 2 486.657 2.623 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014991460 523318407 /nfs/dbraw/zinc/31/84/07/523318407.db2.gz XYVRBXIAFKNGQA-FPVCCHAOSA-N 2 2 494.611 2.773 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014991460 523318416 /nfs/dbraw/zinc/31/84/16/523318416.db2.gz XYVRBXIAFKNGQA-FPVCCHAOSA-N 2 2 494.611 2.773 50 0 JFAALP C[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)s2)CC1 ZINC000021880790 523931342 /nfs/dbraw/zinc/93/13/42/523931342.db2.gz VPELZGGWRJAIIM-UHFFFAOYSA-N 3 2 451.644 2.835 50 0 JFAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014994060 525820890 /nfs/dbraw/zinc/82/08/90/525820890.db2.gz CFXSGJPNIBSZHX-OAQYLSRUSA-N 2 2 470.639 2.604 50 0 JFAALP Cc1ccsc1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014994060 525820903 /nfs/dbraw/zinc/82/09/03/525820903.db2.gz CFXSGJPNIBSZHX-OAQYLSRUSA-N 2 2 470.639 2.604 50 0 JFAALP C[NH+]1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000000908328 553840645 /nfs/dbraw/zinc/84/06/45/553840645.db2.gz FSBPKYUURRDTRH-UHFFFAOYSA-N 2 2 450.587 2.836 50 0 JFAALP O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014542086 555832627 /nfs/dbraw/zinc/83/26/27/555832627.db2.gz GMSDMJHNGGFEKT-LOSJGSFVSA-N 2 2 491.661 2.969 50 0 JFAALP O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014542086 555832629 /nfs/dbraw/zinc/83/26/29/555832629.db2.gz GMSDMJHNGGFEKT-LOSJGSFVSA-N 2 2 491.661 2.969 50 0 JFAALP COc1ccc(C[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000023339328 556047718 /nfs/dbraw/zinc/04/77/18/556047718.db2.gz YENYZPCQWPPUNE-UHFFFAOYSA-N 2 2 452.599 2.516 50 0 JFAALP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH+]c[nH]3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048635 /nfs/dbraw/zinc/04/86/35/556048635.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 3 2 474.653 2.607 50 0 JFAALP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH+]c[nH]3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048640 /nfs/dbraw/zinc/04/86/40/556048640.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 3 2 474.653 2.607 50 0 JFAALP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]c[nH+]3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048644 /nfs/dbraw/zinc/04/86/44/556048644.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 3 2 474.653 2.607 50 0 JFAALP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]c[nH+]3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048650 /nfs/dbraw/zinc/04/86/50/556048650.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 3 2 474.653 2.607 50 0 JFAALP COc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1Cl ZINC000067601865 569688381 /nfs/dbraw/zinc/68/83/81/569688381.db2.gz JTRSMIKIABEBAN-UHFFFAOYSA-N 2 2 459.982 2.553 50 0 JFAALP COc1ccc(CC[N@H+](C)CN2C(=O)N[C@@]3(CCC[NH+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277120 569701589 /nfs/dbraw/zinc/70/15/89/569701589.db2.gz RYLHMFFGKPNGOV-AREMUKBSSA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[N@@H+](C)CN2C(=O)N[C@@]3(CCC[NH+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277120 569701590 /nfs/dbraw/zinc/70/15/90/569701590.db2.gz RYLHMFFGKPNGOV-AREMUKBSSA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[NH+](C)CN2C(=O)N[C@@]3(CCC[N@H+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277120 569701591 /nfs/dbraw/zinc/70/15/91/569701591.db2.gz RYLHMFFGKPNGOV-AREMUKBSSA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[NH+](C)CN2C(=O)N[C@@]3(CCC[N@@H+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277120 569701592 /nfs/dbraw/zinc/70/15/92/569701592.db2.gz RYLHMFFGKPNGOV-AREMUKBSSA-N 2 2 466.582 2.722 50 0 JFAALP CC(C)(CNC(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)[NH+]1CCOCC1 ZINC000089761769 569719687 /nfs/dbraw/zinc/71/96/87/569719687.db2.gz MQFDRPPEILYHCA-UHFFFAOYSA-N 2 2 471.568 2.628 50 0 JFAALP CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000009933878 195026076 /nfs/dbraw/zinc/02/60/76/195026076.db2.gz PPLCSHHYLQHTJV-HSZRJFAPSA-N 2 2 471.598 2.710 50 0 JFAALP Cc1c(C(=O)N(CCC[NH+]2CCOCC2)Cc2ccco2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033266107 525563424 /nfs/dbraw/zinc/56/34/24/525563424.db2.gz OEYOPHAARWGZGI-UHFFFAOYSA-N 2 2 498.653 2.709 50 0 JFAALP O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000033254518 526368318 /nfs/dbraw/zinc/36/83/18/526368318.db2.gz GMVOMFOWKCYFBA-UHFFFAOYSA-N 2 2 490.714 2.934 50 0 JFAALP O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCNC(=O)CC2)CC1 ZINC000014994602 526823534 /nfs/dbraw/zinc/82/35/34/526823534.db2.gz UFNUYIPKNNARFQ-VWLOTQADSA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([NH+]2CCNC(=O)CC2)CC1 ZINC000014994602 526823540 /nfs/dbraw/zinc/82/35/40/526823540.db2.gz UFNUYIPKNNARFQ-VWLOTQADSA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@@H+]2CCNC(=O)CC2)CC1 ZINC000014994602 526823545 /nfs/dbraw/zinc/82/35/45/526823545.db2.gz UFNUYIPKNNARFQ-VWLOTQADSA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[NH+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([N@H+]2CCNC(=O)CC2)CC1 ZINC000014994602 526823551 /nfs/dbraw/zinc/82/35/51/526823551.db2.gz UFNUYIPKNNARFQ-VWLOTQADSA-N 2 2 480.584 2.574 50 0 JFAALP COc1cc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc(OC)c1O ZINC000009763254 555488628 /nfs/dbraw/zinc/48/86/28/555488628.db2.gz VTYMRIZSHMBCPP-UHFFFAOYSA-N 2 2 497.592 2.695 50 0 JFAALP COc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000009805591 555517794 /nfs/dbraw/zinc/51/77/94/555517794.db2.gz VGTLVGOKNSTVHO-JOCHJYFZSA-N 2 2 456.974 2.782 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cccc(-n4cccn4)c3)CC2)cc1 ZINC000020138328 555661792 /nfs/dbraw/zinc/66/17/92/555661792.db2.gz YGXINFVBJGOGRL-UHFFFAOYSA-N 2 2 488.636 2.693 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288975 555758905 /nfs/dbraw/zinc/75/89/05/555758905.db2.gz FLODDTSRULRJLR-XXBNENTESA-N 2 2 489.661 2.713 50 0 JFAALP O=C(CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCCC1)NCC[NH+]1CCOCC1 ZINC000015068224 555868261 /nfs/dbraw/zinc/86/82/61/555868261.db2.gz YPLGIKAZKGCKTI-LADGPHEKSA-N 2 2 463.066 2.855 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2)cc1 ZINC000011967933 555872567 /nfs/dbraw/zinc/87/25/67/555872567.db2.gz RBIIPWUBSGUKDH-RPLLCQBOSA-N 3 2 483.701 2.572 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@H+]4CCCC[C@H]34)CC2)cc1 ZINC000011967933 555872570 /nfs/dbraw/zinc/87/25/70/555872570.db2.gz RBIIPWUBSGUKDH-RPLLCQBOSA-N 3 2 483.701 2.572 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012134919 555912986 /nfs/dbraw/zinc/91/29/86/555912986.db2.gz NZCQZUBOQRQJOE-HSZRJFAPSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012134919 555912989 /nfs/dbraw/zinc/91/29/89/555912989.db2.gz NZCQZUBOQRQJOE-HSZRJFAPSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012134915 555913093 /nfs/dbraw/zinc/91/30/93/555913093.db2.gz NZCQZUBOQRQJOE-QHCPKHFHSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C3CCCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012134915 555913094 /nfs/dbraw/zinc/91/30/94/555913094.db2.gz NZCQZUBOQRQJOE-QHCPKHFHSA-N 2 2 456.631 2.500 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([N@@H+]3CCc4sccc4C3)CC2)cc1 ZINC000012152380 555925945 /nfs/dbraw/zinc/92/59/45/555925945.db2.gz GHXHIKNBVCRDGY-UHFFFAOYSA-N 2 2 454.640 2.837 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([N@H+]3CCc4sccc4C3)CC2)cc1 ZINC000012152380 555925948 /nfs/dbraw/zinc/92/59/48/555925948.db2.gz GHXHIKNBVCRDGY-UHFFFAOYSA-N 2 2 454.640 2.837 50 0 JFAALP C[N@H+](Cc1ccc2nsnc2c1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242812 555945833 /nfs/dbraw/zinc/94/58/33/555945833.db2.gz XXLBIIMUIMLHFQ-UHFFFAOYSA-N 2 2 494.665 2.854 50 0 JFAALP C[N@@H+](Cc1ccc2nsnc2c1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012242812 555945835 /nfs/dbraw/zinc/94/58/35/555945835.db2.gz XXLBIIMUIMLHFQ-UHFFFAOYSA-N 2 2 494.665 2.854 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccc(SC)cc1)CC2 ZINC000019334129 556342986 /nfs/dbraw/zinc/34/29/86/556342986.db2.gz JSPLWBMQQPHDNV-UHFFFAOYSA-N 2 2 481.622 2.654 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccc(SC)cc1)CC2 ZINC000019334129 556342987 /nfs/dbraw/zinc/34/29/87/556342987.db2.gz JSPLWBMQQPHDNV-UHFFFAOYSA-N 2 2 481.622 2.654 50 0 JFAALP Cc1ccc2[nH+]c(COc3cccc(C(=O)NCCC[NH+]4CCN(c5ncccn5)CC4)c3)cn2c1 ZINC000029278690 556349654 /nfs/dbraw/zinc/34/96/54/556349654.db2.gz OWQPSEQCVFPVCW-UHFFFAOYSA-N 2 2 485.592 2.954 50 0 JFAALP C[NH+]1CCN(C(=O)C2CC[NH+](CC(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)CC1 ZINC000032928698 556545658 /nfs/dbraw/zinc/54/56/58/556545658.db2.gz WSCCAEIVYRCARA-HSZRJFAPSA-N 2 2 472.680 2.770 50 0 JFAALP COc1ccc(CC[N@H+](C)CN2C(=O)N[C@]3(CCC[NH+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277119 569701625 /nfs/dbraw/zinc/70/16/25/569701625.db2.gz RYLHMFFGKPNGOV-SANMLTNESA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[N@@H+](C)CN2C(=O)N[C@]3(CCC[NH+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277119 569701626 /nfs/dbraw/zinc/70/16/26/569701626.db2.gz RYLHMFFGKPNGOV-SANMLTNESA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[NH+](C)CN2C(=O)N[C@]3(CCC[N@H+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277119 569701627 /nfs/dbraw/zinc/70/16/27/569701627.db2.gz RYLHMFFGKPNGOV-SANMLTNESA-N 2 2 466.582 2.722 50 0 JFAALP COc1ccc(CC[NH+](C)CN2C(=O)N[C@]3(CCC[N@@H+](Cc4ccccc4)C3)C2=O)cc1OC ZINC000072277119 569701628 /nfs/dbraw/zinc/70/16/28/569701628.db2.gz RYLHMFFGKPNGOV-SANMLTNESA-N 2 2 466.582 2.722 50 0 JFAALP Cn1c(C[NH+]2CCCCCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000095479950 569724606 /nfs/dbraw/zinc/72/46/06/569724606.db2.gz MBFYHRRQGAZYLD-UHFFFAOYSA-N 2 2 472.605 2.803 50 0 JFAALP COc1ccc(C[N@@H+]2CCCN(c3nc(C[NH+]4CCN(c5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000040386563 569824335 /nfs/dbraw/zinc/82/43/35/569824335.db2.gz HMJLQMHIMNSRPD-UHFFFAOYSA-N 2 2 488.636 2.813 50 0 JFAALP COc1ccc(C[N@H+]2CCCN(c3nc(C[NH+]4CCN(c5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000040386563 569824336 /nfs/dbraw/zinc/82/43/36/569824336.db2.gz HMJLQMHIMNSRPD-UHFFFAOYSA-N 2 2 488.636 2.813 50 0 JFAALP COc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c(C)c1C ZINC000020912366 195246327 /nfs/dbraw/zinc/24/63/27/195246327.db2.gz JYUFXRINDGLNHP-UHFFFAOYSA-N 2 2 493.608 2.557 50 0 JFAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c(C)c1C ZINC000020912366 195246330 /nfs/dbraw/zinc/24/63/30/195246330.db2.gz JYUFXRINDGLNHP-UHFFFAOYSA-N 2 2 493.608 2.557 50 0 JFAALP CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000058162876 195369833 /nfs/dbraw/zinc/36/98/33/195369833.db2.gz ABQZMWMOOBJMDC-DEOSSOPVSA-N 2 2 472.655 2.870 50 0 JFAALP CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000058162876 195369836 /nfs/dbraw/zinc/36/98/36/195369836.db2.gz ABQZMWMOOBJMDC-DEOSSOPVSA-N 2 2 472.655 2.870 50 0 JFAALP CCOC(=O)c1cnn(-c2ccc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)cc2)c1N ZINC000021652099 521578799 /nfs/dbraw/zinc/57/87/99/521578799.db2.gz ZEEKPUYKMRYIJH-UHFFFAOYSA-N 2 2 482.629 2.701 50 0 JFAALP CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH+]1CCC([N@H+]3C[C@@H](C)O[C@@H](C)C3)CC1)C2 ZINC000014746140 521664616 /nfs/dbraw/zinc/66/46/16/521664616.db2.gz SXWKKAXKMQMXFL-VWPQPMDRSA-N 2 2 457.663 2.960 50 0 JFAALP CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH+]1CCC([N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC1)C2 ZINC000014746140 521664620 /nfs/dbraw/zinc/66/46/20/521664620.db2.gz SXWKKAXKMQMXFL-VWPQPMDRSA-N 2 2 457.663 2.960 50 0 JFAALP COc1cccc(OC)c1C(=O)N1CC[NH+]([C@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255081 526214991 /nfs/dbraw/zinc/21/49/91/526214991.db2.gz SWDZLNYNWCLIEC-VWLOTQADSA-N 2 2 486.657 2.623 50 0 JFAALP O[C@H](C[NH2+]CC[NH2+]C[C@H](O)COCc1ccccc1Cl)COCc1ccccc1Cl ZINC000022790028 526276692 /nfs/dbraw/zinc/27/66/92/526276692.db2.gz QETCUJTUTRYLSX-BGYRXZFFSA-N 2 2 457.398 2.628 50 0 JFAALP O=C(CCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036254975 526607830 /nfs/dbraw/zinc/60/78/30/526607830.db2.gz MZURNJWJNLLIIV-AREMUKBSSA-N 2 2 454.659 2.924 50 0 JFAALP O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255000 526939648 /nfs/dbraw/zinc/93/96/48/526939648.db2.gz KOVLDJNLYMOUGO-SANMLTNESA-N 2 2 470.658 2.508 50 0 JFAALP C[NH+]1CCN(S(=O)(=O)c2ccc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc2)CC1 ZINC000009127597 554922976 /nfs/dbraw/zinc/92/29/76/554922976.db2.gz LLLZDTQQDCKUED-UHFFFAOYSA-N 2 2 491.661 2.929 50 0 JFAALP CCc1nn(CC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c2cc3sccc3n21 ZINC000009848538 555550918 /nfs/dbraw/zinc/55/09/18/555550918.db2.gz GMFUCCFTJVLGMW-UHFFFAOYSA-N 2 2 484.670 2.730 50 0 JFAALP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCCC[NH+]4CCOCC4)ccc3n2)CC1 ZINC000020153516 555672768 /nfs/dbraw/zinc/67/27/68/555672768.db2.gz YTDOOVYNWDKVNX-UHFFFAOYSA-N 2 2 456.660 2.694 50 0 JFAALP CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(C[N@@H+]3CCCC[C@H]3C(=O)OC)cc2C1 ZINC000012158704 555929544 /nfs/dbraw/zinc/92/95/44/555929544.db2.gz UHKLCUVKYQGYIW-NRFANRHFSA-N 2 2 454.571 2.784 50 0 JFAALP CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(C[N@H+]3CCCC[C@H]3C(=O)OC)cc2C1 ZINC000012158704 555929548 /nfs/dbraw/zinc/92/95/48/555929548.db2.gz UHKLCUVKYQGYIW-NRFANRHFSA-N 2 2 454.571 2.784 50 0 JFAALP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)n2)cc1OC ZINC000015726324 555964572 /nfs/dbraw/zinc/96/45/72/555964572.db2.gz PZQOBPURWWAPMZ-UHFFFAOYSA-N 2 2 492.580 2.710 50 0 JFAALP COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000023820231 556090354 /nfs/dbraw/zinc/09/03/54/556090354.db2.gz SLCPRLOPODMZDT-JOCHJYFZSA-N 2 2 467.566 2.914 50 0 JFAALP COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000023820231 556090360 /nfs/dbraw/zinc/09/03/60/556090360.db2.gz SLCPRLOPODMZDT-JOCHJYFZSA-N 2 2 467.566 2.914 50 0 JFAALP COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000065365650 569675389 /nfs/dbraw/zinc/67/53/89/569675389.db2.gz FQPLVHFKUSJFTI-UHFFFAOYSA-N 2 2 459.982 2.553 50 0 JFAALP CC(C)C[C@H](CNC(=O)N[C@H](C[N@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846868 569698912 /nfs/dbraw/zinc/69/89/12/569698912.db2.gz LQQLSICXMIIJOV-JWQCQUIFSA-N 3 2 459.679 2.800 50 0 JFAALP CC(C)C[C@H](CNC(=O)N[C@H](C[N@@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846868 569698913 /nfs/dbraw/zinc/69/89/13/569698913.db2.gz LQQLSICXMIIJOV-JWQCQUIFSA-N 3 2 459.679 2.800 50 0 JFAALP Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc[nH+]2)CC1 ZINC000077134233 569704940 /nfs/dbraw/zinc/70/49/40/569704940.db2.gz VPBKAOGLSGXXQT-UHFFFAOYSA-N 2 2 463.611 2.623 50 0 JFAALP C[C@@H](CNC(=O)NCCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)[NH+]1CCOCC1 ZINC000089901030 569720374 /nfs/dbraw/zinc/72/03/74/569720374.db2.gz NZBUKIULPNHPQM-IBGZPJMESA-N 2 2 471.568 2.628 50 0 JFAALP COc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000095241502 569722177 /nfs/dbraw/zinc/72/21/77/569722177.db2.gz VGTLVGOKNSTVHO-QFIPXVFZSA-N 2 2 456.974 2.782 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894137 569722851 /nfs/dbraw/zinc/72/28/51/569722851.db2.gz RMXIJQFKDLQBCY-RSXGOPAZSA-N 2 2 466.601 2.527 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894137 569722852 /nfs/dbraw/zinc/72/28/52/569722852.db2.gz RMXIJQFKDLQBCY-RSXGOPAZSA-N 2 2 466.601 2.527 50 0 JFAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(C[N@@H+]3CCc4ccccc4C3)n2C)CC1 ZINC000095480190 569724584 /nfs/dbraw/zinc/72/45/84/569724584.db2.gz AGLXFNINIDOESB-UHFFFAOYSA-N 2 2 474.605 2.980 50 0 JFAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(C[N@H+]3CCc4ccccc4C3)n2C)CC1 ZINC000095480190 569724585 /nfs/dbraw/zinc/72/45/85/569724585.db2.gz AGLXFNINIDOESB-UHFFFAOYSA-N 2 2 474.605 2.980 50 0 JFAALP CC(C)[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 ZINC000012752689 195106622 /nfs/dbraw/zinc/10/66/22/195106622.db2.gz YCCUXMLSFBKMJR-AREMUKBSSA-N 2 2 467.566 2.818 50 0 JFAALP Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)C3)c12 ZINC000020945143 195256705 /nfs/dbraw/zinc/25/67/05/195256705.db2.gz JDHIIVQXWOMPEL-FQEVSTJZSA-N 2 2 469.634 2.599 50 0 JFAALP CC[C@@H](C(=O)N1CC[NH+]([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036256123 521817124 /nfs/dbraw/zinc/81/71/24/521817124.db2.gz GKIFMKZVNLQPLO-FTJBHMTQSA-N 2 2 484.685 2.722 50 0 JFAALP CC[C@H](C(=O)N1CC[NH+]([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036256126 523764168 /nfs/dbraw/zinc/76/41/68/523764168.db2.gz GKIFMKZVNLQPLO-IZZNHLLZSA-N 2 2 484.685 2.722 50 0 JFAALP CN(C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)C1CC[NH+](C)CC1 ZINC000012386563 523844787 /nfs/dbraw/zinc/84/47/87/523844787.db2.gz MHDUBFOVTVZJOY-DEOSSOPVSA-N 2 2 450.583 2.722 50 0 JFAALP CN(C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)C1CC[NH+](C)CC1 ZINC000012386563 523844791 /nfs/dbraw/zinc/84/47/91/523844791.db2.gz MHDUBFOVTVZJOY-DEOSSOPVSA-N 2 2 450.583 2.722 50 0 JFAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000064977957 525077653 /nfs/dbraw/zinc/07/76/53/525077653.db2.gz SCFWONHPESFGBP-UHFFFAOYSA-N 2 2 492.649 2.715 50 0 JFAALP Cc1nn(C)c2c1ccnc2N1CCC(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000033299150 527680919 /nfs/dbraw/zinc/68/09/19/527680919.db2.gz MBLADJNYTFSQTE-UHFFFAOYSA-N 2 2 481.689 2.950 50 0 JFAALP CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000019890138 555529539 /nfs/dbraw/zinc/52/95/39/555529539.db2.gz PPLCSHHYLQHTJV-QHCPKHFHSA-N 2 2 471.598 2.710 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288705 555758261 /nfs/dbraw/zinc/75/82/61/555758261.db2.gz FIMDZOILBUJIQJ-WMZHIEFXSA-N 2 2 489.661 2.713 50 0 JFAALP COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000023820226 556090494 /nfs/dbraw/zinc/09/04/94/556090494.db2.gz SLCPRLOPODMZDT-QFIPXVFZSA-N 2 2 467.566 2.914 50 0 JFAALP COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000023820226 556090498 /nfs/dbraw/zinc/09/04/98/556090498.db2.gz SLCPRLOPODMZDT-QFIPXVFZSA-N 2 2 467.566 2.914 50 0 JFAALP C[NH+]1CCN(C(=O)C2CC[NH+](CC(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)CC1 ZINC000032928700 556545726 /nfs/dbraw/zinc/54/57/26/556545726.db2.gz WSCCAEIVYRCARA-QHCPKHFHSA-N 2 2 472.680 2.770 50 0 JFAALP COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281816 569591372 /nfs/dbraw/zinc/59/13/72/569591372.db2.gz STRLQTFYFPKVMC-XMMPIXPASA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281816 569591373 /nfs/dbraw/zinc/59/13/73/569591373.db2.gz STRLQTFYFPKVMC-XMMPIXPASA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281816 569591374 /nfs/dbraw/zinc/59/13/74/569591374.db2.gz STRLQTFYFPKVMC-XMMPIXPASA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281816 569591375 /nfs/dbraw/zinc/59/13/75/569591375.db2.gz STRLQTFYFPKVMC-XMMPIXPASA-N 2 2 454.567 2.980 50 0 JFAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH+]1 ZINC000065364033 569675408 /nfs/dbraw/zinc/67/54/08/569675408.db2.gz QFKXWKLDPVZRSI-UHFFFAOYSA-N 2 2 492.649 2.715 50 0 JFAALP CC(C)C[C@@H](CNC(=O)N[C@H](C[N@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846867 569698919 /nfs/dbraw/zinc/69/89/19/569698919.db2.gz LQQLSICXMIIJOV-LOSJGSFVSA-N 3 2 459.679 2.800 50 0 JFAALP CC(C)C[C@@H](CNC(=O)N[C@H](C[N@@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846867 569698920 /nfs/dbraw/zinc/69/89/20/569698920.db2.gz LQQLSICXMIIJOV-LOSJGSFVSA-N 3 2 459.679 2.800 50 0 JFAALP CC(C)C[C@@H](CNC(=O)N[C@@H](C[N@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846865 569698934 /nfs/dbraw/zinc/69/89/34/569698934.db2.gz LQQLSICXMIIJOV-DQEYMECFSA-N 3 2 459.679 2.800 50 0 JFAALP CC(C)C[C@@H](CNC(=O)N[C@@H](C[N@@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846865 569698935 /nfs/dbraw/zinc/69/89/35/569698935.db2.gz LQQLSICXMIIJOV-DQEYMECFSA-N 3 2 459.679 2.800 50 0 JFAALP O=c1occ(C[NH+]2CCCCCC2)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101372970 569794653 /nfs/dbraw/zinc/79/46/53/569794653.db2.gz DUANAUJZAQGUDQ-UHFFFAOYSA-N 2 2 455.555 2.768 50 0 JFAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCN(c4ccccc4)CC3)c2O)CC1 ZINC000101373734 569795107 /nfs/dbraw/zinc/79/51/07/569795107.db2.gz LHWXXXLSPRPYNP-UHFFFAOYSA-N 2 2 490.604 2.998 50 0 JFAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(C[NH+]3CCN(c4ccccc4)CC3)coc2=O)CC1 ZINC000101410342 569796985 /nfs/dbraw/zinc/79/69/85/569796985.db2.gz MDXPICJOBUSQBF-UHFFFAOYSA-N 2 2 490.604 2.998 50 0 JFAALP O=C(C1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012812082 195144743 /nfs/dbraw/zinc/14/47/43/195144743.db2.gz WRVGNVUMIDRLEE-RUZDIDTESA-N 2 2 481.662 2.819 50 0 JFAALP CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c(C)c32)CC1 ZINC000033048388 519860559 /nfs/dbraw/zinc/86/05/59/519860559.db2.gz MXUFGLJAVAJOOD-UHFFFAOYSA-N 2 2 465.627 2.889 50 0 JFAALP CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCC([N@H+]3C[C@@H](C)O[C@@H](C)C3)CC1)C2 ZINC000014746141 521664330 /nfs/dbraw/zinc/66/43/30/521664330.db2.gz SXWKKAXKMQMXFL-RZUBCFFCSA-N 2 2 457.663 2.960 50 0 JFAALP CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCC([N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC1)C2 ZINC000014746141 521664333 /nfs/dbraw/zinc/66/43/33/521664333.db2.gz SXWKKAXKMQMXFL-RZUBCFFCSA-N 2 2 457.663 2.960 50 0 JFAALP Cc1ccc(F)cc1C[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014978603 524853778 /nfs/dbraw/zinc/85/37/78/524853778.db2.gz MCUVINATRNORCF-UHFFFAOYSA-N 2 2 454.590 2.955 50 0 JFAALP C[C@@H]1C[N@H+](C2CC[NH+]([C@@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@H](C)O1 ZINC000014733406 524923596 /nfs/dbraw/zinc/92/35/96/524923596.db2.gz RWXGLYVARADKGM-RZUBCFFCSA-N 2 2 457.663 2.867 50 0 JFAALP C[C@@H]1C[N@@H+](C2CC[NH+]([C@@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@H](C)O1 ZINC000014733406 524923602 /nfs/dbraw/zinc/92/36/02/524923602.db2.gz RWXGLYVARADKGM-RZUBCFFCSA-N 2 2 457.663 2.867 50 0 JFAALP C[C@H](NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000022784566 524952432 /nfs/dbraw/zinc/95/24/32/524952432.db2.gz FNWCZSIBDHNNNA-FMCZBIEJSA-N 2 2 462.638 2.896 50 0 JFAALP O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020489844 527351258 /nfs/dbraw/zinc/35/12/58/527351258.db2.gz QVKUEHATGAUIGT-UHFFFAOYSA-N 2 2 467.589 2.850 50 0 JFAALP CC1CC[NH+]([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2cccs2)CC1 ZINC000012936653 556151511 /nfs/dbraw/zinc/15/15/11/556151511.db2.gz OWEXSRDOGVKXAV-QFIPXVFZSA-N 2 2 490.695 2.887 50 0 JFAALP C[N@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000032776722 556492089 /nfs/dbraw/zinc/49/20/89/556492089.db2.gz NNDDVKRPSUKEBU-UHFFFAOYSA-N 2 2 450.370 2.998 50 0 JFAALP C[N@@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000032776722 556492091 /nfs/dbraw/zinc/49/20/91/556492091.db2.gz NNDDVKRPSUKEBU-UHFFFAOYSA-N 2 2 450.370 2.998 50 0 JFAALP COc1cc2c(cc1OCCC[NH+](C)C)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382580 563128126 /nfs/dbraw/zinc/12/81/26/563128126.db2.gz XIVUGRBSBIXXJE-UHFFFAOYSA-N 4 2 485.677 2.617 50 0 in-vitro JFAALP COc1cc2c(cc1OCCC[NH+](C)C)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382580 563128127 /nfs/dbraw/zinc/12/81/27/563128127.db2.gz XIVUGRBSBIXXJE-UHFFFAOYSA-N 4 2 485.677 2.617 50 0 in-vitro JFAALP Cc1cccc(C[NH+]2CCN(C(=O)C[NH+]3CCC(NC(=O)NC4CCCCC4)CC3)CC2)c1 ZINC000071823355 569698767 /nfs/dbraw/zinc/69/87/67/569698767.db2.gz NKPKADVIMYIGML-UHFFFAOYSA-N 2 2 455.647 2.736 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894134 569722789 /nfs/dbraw/zinc/72/27/89/569722789.db2.gz RMXIJQFKDLQBCY-AHWVRZQESA-N 2 2 466.601 2.527 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894134 569722790 /nfs/dbraw/zinc/72/27/90/569722790.db2.gz RMXIJQFKDLQBCY-AHWVRZQESA-N 2 2 466.601 2.527 50 0 JFAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000101373695 569795124 /nfs/dbraw/zinc/79/51/24/569795124.db2.gz NLXWMRFZXQMVRO-UHFFFAOYSA-N 2 2 460.578 2.990 50 0 JFAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000169678673 569869177 /nfs/dbraw/zinc/86/91/77/569869177.db2.gz ZSHBRYUNOYOXHG-AHKZPQOWSA-N 2 2 496.627 2.536 50 0 JFAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000169678673 569869178 /nfs/dbraw/zinc/86/91/78/569869178.db2.gz ZSHBRYUNOYOXHG-AHKZPQOWSA-N 2 2 496.627 2.536 50 0 JFAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000230138108 570045800 /nfs/dbraw/zinc/04/58/00/570045800.db2.gz ZSHBRYUNOYOXHG-BDYUSTAISA-N 2 2 496.627 2.536 50 0 JFAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000230138108 570045801 /nfs/dbraw/zinc/04/58/01/570045801.db2.gz ZSHBRYUNOYOXHG-BDYUSTAISA-N 2 2 496.627 2.536 50 0 JFAALP Cc1nn(CCCC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c2cc3occc3n21 ZINC000020866568 195234524 /nfs/dbraw/zinc/23/45/24/195234524.db2.gz GHRXGIJCVQRDNZ-UHFFFAOYSA-N 2 2 482.629 2.787 50 0 JFAALP Cc1noc2ncnc(N3CCC[C@@H](C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)C3)c12 ZINC000020945139 195256710 /nfs/dbraw/zinc/25/67/10/195256710.db2.gz JDHIIVQXWOMPEL-HXUWFJFHSA-N 2 2 469.634 2.599 50 0 JFAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[NH+]4CCOCC4)CC3)cc(C)c2c1 ZINC000021704005 519735001 /nfs/dbraw/zinc/73/50/01/519735001.db2.gz WMWMJCIXJPERHG-UHFFFAOYSA-N 2 2 453.587 2.557 50 0 JFAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH+]3CCN(c4ccccn4)CC3)s2)CC1 ZINC000021880813 519860935 /nfs/dbraw/zinc/86/09/35/519860935.db2.gz APTRJJKKYIFGAS-UHFFFAOYSA-N 2 2 452.632 2.578 50 0 JFAALP CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)C[NH+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218573 521296856 /nfs/dbraw/zinc/29/68/56/521296856.db2.gz VKLYJLZPMSJQKT-CTNGQTDRSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)C[NH+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218573 521296864 /nfs/dbraw/zinc/29/68/64/521296864.db2.gz VKLYJLZPMSJQKT-CTNGQTDRSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@H]1CCC[NH+](C2CCN(C(=O)C[N@H+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218573 521296868 /nfs/dbraw/zinc/29/68/68/521296868.db2.gz VKLYJLZPMSJQKT-CTNGQTDRSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@H]1CCC[NH+](C2CCN(C(=O)C[N@@H+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218573 521296873 /nfs/dbraw/zinc/29/68/73/521296873.db2.gz VKLYJLZPMSJQKT-CTNGQTDRSA-N 2 2 473.614 2.544 50 0 JFAALP COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)c1 ZINC000036255062 525804917 /nfs/dbraw/zinc/80/49/17/525804917.db2.gz VFKWJGRPLSNGQN-DEOSSOPVSA-N 2 2 456.631 2.614 50 0 JFAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000014993516 526113433 /nfs/dbraw/zinc/11/34/33/526113433.db2.gz LKSMKRJDOSEQBS-XMMPIXPASA-N 2 2 464.610 2.542 50 0 JFAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000014993516 526113437 /nfs/dbraw/zinc/11/34/37/526113437.db2.gz LKSMKRJDOSEQBS-XMMPIXPASA-N 2 2 464.610 2.542 50 0 JFAALP Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCC[NH+]1CCC([NH+]3CCCCC3)CC1)CCO2 ZINC000020466157 526166042 /nfs/dbraw/zinc/16/60/42/526166042.db2.gz FUBGWKMZHDGSJN-UHFFFAOYSA-N 2 2 456.631 2.957 50 0 JFAALP O[C@H](C[NH2+]CC[NH2+]C[C@@H](O)COCc1ccccc1Cl)COCc1ccccc1Cl ZINC000022790041 526276585 /nfs/dbraw/zinc/27/65/85/526276585.db2.gz QETCUJTUTRYLSX-WOJBJXKFSA-N 2 2 457.398 2.628 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000019839488 555508124 /nfs/dbraw/zinc/50/81/24/555508124.db2.gz ZKOVGZJDAMGYAX-UHFFFAOYSA-N 2 2 469.973 2.585 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000019839488 555508127 /nfs/dbraw/zinc/50/81/27/555508127.db2.gz ZKOVGZJDAMGYAX-UHFFFAOYSA-N 2 2 469.973 2.585 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288964 555758943 /nfs/dbraw/zinc/75/89/43/555758943.db2.gz FLODDTSRULRJLR-WMZHIEFXSA-N 2 2 489.661 2.713 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020601666 555842163 /nfs/dbraw/zinc/84/21/63/555842163.db2.gz UOVPQIIWHHGVGP-UHFFFAOYSA-N 2 2 477.609 2.857 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020601666 555842166 /nfs/dbraw/zinc/84/21/66/555842166.db2.gz UOVPQIIWHHGVGP-UHFFFAOYSA-N 2 2 477.609 2.857 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]CCn3ccc4ccccc43)CC2)cc1 ZINC000012184915 555936484 /nfs/dbraw/zinc/93/64/84/555936484.db2.gz JNJVAPMQGRTDPK-UHFFFAOYSA-N 2 2 475.637 2.962 50 0 JFAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000015724309 555959799 /nfs/dbraw/zinc/95/97/99/555959799.db2.gz ASKVOODIXAIMEM-UHFFFAOYSA-N 2 2 478.641 2.890 50 0 JFAALP CCc1cccc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2CC[NH+]2CCOCC2)c1 ZINC000029594759 556353706 /nfs/dbraw/zinc/35/37/06/556353706.db2.gz SRBLCLVKKHLKOO-HXUWFJFHSA-N 2 2 460.648 2.916 50 0 JFAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000230138112 570045869 /nfs/dbraw/zinc/04/58/69/570045869.db2.gz ZSHBRYUNOYOXHG-VPUSJEBWSA-N 2 2 496.627 2.536 50 0 JFAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000230138112 570045870 /nfs/dbraw/zinc/04/58/70/570045870.db2.gz ZSHBRYUNOYOXHG-VPUSJEBWSA-N 2 2 496.627 2.536 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000020779158 195224417 /nfs/dbraw/zinc/22/44/17/195224417.db2.gz ZXWMUQFHNUHVJW-UHFFFAOYSA-N 2 2 469.973 2.585 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000020779158 195224420 /nfs/dbraw/zinc/22/44/20/195224420.db2.gz ZXWMUQFHNUHVJW-UHFFFAOYSA-N 2 2 469.973 2.585 50 0 JFAALP CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000021052336 195272874 /nfs/dbraw/zinc/27/28/74/195272874.db2.gz TWKAKIYYRCZRCL-OAQYLSRUSA-N 2 2 470.705 2.508 50 0 JFAALP CC[NH+]1CCN(c2ccc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)cc2)CC1 ZINC000022786381 521698503 /nfs/dbraw/zinc/69/85/03/521698503.db2.gz WTMXAOUIXBPJAY-UHFFFAOYSA-N 2 2 463.626 2.520 50 0 JFAALP CC[C@@H](C(=O)N1CC[NH+]([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036256129 521819230 /nfs/dbraw/zinc/81/92/30/521819230.db2.gz GKIFMKZVNLQPLO-CLJLJLNGSA-N 2 2 484.685 2.722 50 0 JFAALP C[NH+]1CCN(CCNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)CC1 ZINC000065002520 523903750 /nfs/dbraw/zinc/90/37/50/523903750.db2.gz QYZJVKDDZSQMMI-UHFFFAOYSA-N 2 2 458.610 2.539 50 0 JFAALP COc1ccccc1C(=O)N1CC[NH+]([C@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255084 524344189 /nfs/dbraw/zinc/34/41/89/524344189.db2.gz BDMXXDLXSCASLX-DEOSSOPVSA-N 2 2 456.631 2.614 50 0 JFAALP C[C@H](NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000022784552 524953282 /nfs/dbraw/zinc/95/32/82/524953282.db2.gz FNWCZSIBDHNNNA-BFWAUZLCSA-N 2 2 462.638 2.896 50 0 JFAALP Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048216 525581577 /nfs/dbraw/zinc/58/15/77/525581577.db2.gz ZXCDFUNQGCSSCM-UHFFFAOYSA-N 2 2 450.612 2.710 50 0 JFAALP O=C(CC1CCN(S(=O)(=O)c2cccs2)CC1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000035459743 526367455 /nfs/dbraw/zinc/36/74/55/526367455.db2.gz NMYWDKCHDGGWDA-UHFFFAOYSA-N 2 2 496.743 2.996 50 0 JFAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@@H+](Cc2ccccc2)C1 ZINC000014745221 527273037 /nfs/dbraw/zinc/27/30/37/527273037.db2.gz RWSDAYCYVHWMHO-IZZNHLLZSA-N 2 2 490.648 2.701 50 0 JFAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@H+](Cc2ccccc2)C1 ZINC000014745221 527273045 /nfs/dbraw/zinc/27/30/45/527273045.db2.gz RWSDAYCYVHWMHO-IZZNHLLZSA-N 2 2 490.648 2.701 50 0 JFAALP O[C@@H](C[NH2+]CC[NH2+]C[C@H](O)COCc1ccccc1Cl)COCc1ccccc1Cl ZINC000022790035 527651090 /nfs/dbraw/zinc/65/10/90/527651090.db2.gz QETCUJTUTRYLSX-PMACEKPBSA-N 2 2 457.398 2.628 50 0 JFAALP Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000065365168 569675404 /nfs/dbraw/zinc/67/54/04/569675404.db2.gz JZNGELDGVHJDJE-UHFFFAOYSA-N 2 2 477.638 2.931 50 0 JFAALP C[C@H](CNC(=O)NCCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)[NH+]1CCOCC1 ZINC000089901032 569720294 /nfs/dbraw/zinc/72/02/94/569720294.db2.gz NZBUKIULPNHPQM-LJQANCHMSA-N 2 2 471.568 2.628 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908064 569723889 /nfs/dbraw/zinc/72/38/89/569723889.db2.gz HHKVYXMKMZHDRG-FYYLOGMGSA-N 2 2 480.575 2.759 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035908064 569723891 /nfs/dbraw/zinc/72/38/91/569723891.db2.gz HHKVYXMKMZHDRG-FYYLOGMGSA-N 2 2 480.575 2.759 50 0 JFAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000035911153 569726375 /nfs/dbraw/zinc/72/63/75/569726375.db2.gz ZSHBRYUNOYOXHG-XNMGPUDCSA-N 2 2 496.627 2.536 50 0 JFAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000035911153 569726376 /nfs/dbraw/zinc/72/63/76/569726376.db2.gz ZSHBRYUNOYOXHG-XNMGPUDCSA-N 2 2 496.627 2.536 50 0 JFAALP C[N@H+]([C@H]1CCOC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698508 569728624 /nfs/dbraw/zinc/72/86/24/569728624.db2.gz IINYQWGVMANIJV-INIZCTEOSA-N 2 2 452.024 2.866 50 0 JFAALP C[N@@H+]([C@H]1CCOC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698508 569728625 /nfs/dbraw/zinc/72/86/25/569728625.db2.gz IINYQWGVMANIJV-INIZCTEOSA-N 2 2 452.024 2.866 50 0 JFAALP COc1cccc(C[NH+]2CCN(c3nc(C[NH+]4CCN(c5ccccc5C)CC4)cc(=O)[nH]3)CC2)c1 ZINC000035926933 569730098 /nfs/dbraw/zinc/73/00/98/569730098.db2.gz MDFPFALDUWFYEA-UHFFFAOYSA-N 2 2 488.636 2.731 50 0 JFAALP COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCN(c5ccccc5)CC4)c3O)CC2)c1 ZINC000101373515 569794668 /nfs/dbraw/zinc/79/46/68/569794668.db2.gz CWQZXEGZQHEGCM-UHFFFAOYSA-N 2 2 490.604 2.998 50 0 JFAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101410818 569797134 /nfs/dbraw/zinc/79/71/34/569797134.db2.gz HMFCKDLPPINNRB-UHFFFAOYSA-N 2 2 489.572 2.950 50 0 JFAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101410818 569797137 /nfs/dbraw/zinc/79/71/37/569797137.db2.gz HMFCKDLPPINNRB-UHFFFAOYSA-N 2 2 489.572 2.950 50 0 JFAALP CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(C(=O)C[NH+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218572 521113323 /nfs/dbraw/zinc/11/33/23/521113323.db2.gz VKLYJLZPMSJQKT-TZIWHRDSSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@@H]1CCC[N@H+](C2CCN(C(=O)C[NH+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218572 521113330 /nfs/dbraw/zinc/11/33/30/521113330.db2.gz VKLYJLZPMSJQKT-TZIWHRDSSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@@H]1CCC[NH+](C2CCN(C(=O)C[N@H+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218572 521113342 /nfs/dbraw/zinc/11/33/42/521113342.db2.gz VKLYJLZPMSJQKT-TZIWHRDSSA-N 2 2 473.614 2.544 50 0 JFAALP CCOC(=O)[C@@H]1CCC[NH+](C2CCN(C(=O)C[N@@H+]3Cc4ccc(OC)cc4O[C@H](C)C3)CC2)C1 ZINC000012218572 521113349 /nfs/dbraw/zinc/11/33/49/521113349.db2.gz VKLYJLZPMSJQKT-TZIWHRDSSA-N 2 2 473.614 2.544 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014991458 523317383 /nfs/dbraw/zinc/31/73/83/523317383.db2.gz XYVRBXIAFKNGQA-HGJFNOKFSA-N 2 2 494.611 2.773 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014991458 523317389 /nfs/dbraw/zinc/31/73/89/523317389.db2.gz XYVRBXIAFKNGQA-HGJFNOKFSA-N 2 2 494.611 2.773 50 0 JFAALP O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([NH+]2CCNC(=O)CC2)CC1 ZINC000014994604 526822779 /nfs/dbraw/zinc/82/27/79/526822779.db2.gz UFNUYIPKNNARFQ-RUZDIDTESA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([NH+]2CCNC(=O)CC2)CC1 ZINC000014994604 526822787 /nfs/dbraw/zinc/82/27/87/526822787.db2.gz UFNUYIPKNNARFQ-RUZDIDTESA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[NH+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([N@@H+]2CCNC(=O)CC2)CC1 ZINC000014994604 526822795 /nfs/dbraw/zinc/82/27/95/526822795.db2.gz UFNUYIPKNNARFQ-RUZDIDTESA-N 2 2 480.584 2.574 50 0 JFAALP O=C(C[NH+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([N@H+]2CCNC(=O)CC2)CC1 ZINC000014994604 526822802 /nfs/dbraw/zinc/82/28/02/526822802.db2.gz UFNUYIPKNNARFQ-RUZDIDTESA-N 2 2 480.584 2.574 50 0 JFAALP O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255003 526939748 /nfs/dbraw/zinc/93/97/48/526939748.db2.gz KOVLDJNLYMOUGO-AREMUKBSSA-N 2 2 470.658 2.508 50 0 JFAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCOCC3)cc2)CC1 ZINC000009604536 555431463 /nfs/dbraw/zinc/43/14/63/555431463.db2.gz MKFUDSOHUJUANV-UHFFFAOYSA-N 2 2 451.615 2.736 50 0 JFAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCOCC3)cc2)CC1 ZINC000009604536 555431467 /nfs/dbraw/zinc/43/14/67/555431467.db2.gz MKFUDSOHUJUANV-UHFFFAOYSA-N 2 2 451.615 2.736 50 0 JFAALP CCCCOc1ccc(C(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000009620764 555456979 /nfs/dbraw/zinc/45/69/79/555456979.db2.gz ZPUNCIVLDOPMIF-UHFFFAOYSA-N 2 2 452.603 2.678 50 0 JFAALP C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3nccs3)CC2)C1=O ZINC000014538595 555828330 /nfs/dbraw/zinc/82/83/30/555828330.db2.gz LTJSZQRYRZMWFW-UHFFFAOYSA-N 2 2 455.628 2.936 50 0 JFAALP C[C@@H](Cc1ccsc1)[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014998429 555843011 /nfs/dbraw/zinc/84/30/11/555843011.db2.gz VHFGMGYJCAOAJT-FQEVSTJZSA-N 2 2 456.656 3.000 50 0 JFAALP C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015045506 555866077 /nfs/dbraw/zinc/86/60/77/555866077.db2.gz ZSSUQNJMATUTJT-HXUWFJFHSA-N 2 2 450.583 2.776 50 0 JFAALP COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281814 569591380 /nfs/dbraw/zinc/59/13/80/569591380.db2.gz STRLQTFYFPKVMC-DEOSSOPVSA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281814 569591381 /nfs/dbraw/zinc/59/13/81/569591381.db2.gz STRLQTFYFPKVMC-DEOSSOPVSA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281814 569591382 /nfs/dbraw/zinc/59/13/82/569591382.db2.gz STRLQTFYFPKVMC-DEOSSOPVSA-N 2 2 454.567 2.980 50 0 JFAALP COC(=O)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1cccc(OCCO)c1)CCO2 ZINC000055281814 569591383 /nfs/dbraw/zinc/59/13/83/569591383.db2.gz STRLQTFYFPKVMC-DEOSSOPVSA-N 2 2 454.567 2.980 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cc(C)ccc1C)CC2 ZINC000299797504 570177335 /nfs/dbraw/zinc/17/73/35/570177335.db2.gz AYIKDMPMXYVZDA-UHFFFAOYSA-N 2 2 463.582 2.549 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cc(C)ccc1C)CC2 ZINC000299797504 570177336 /nfs/dbraw/zinc/17/73/36/570177336.db2.gz AYIKDMPMXYVZDA-UHFFFAOYSA-N 2 2 463.582 2.549 50 0 JFAALP Cn1cc[nH+]c1CN1CC[NH+](C2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)CC1 ZINC000020782014 195225039 /nfs/dbraw/zinc/22/50/39/195225039.db2.gz CRHYRCMUARRAQC-UHFFFAOYSA-N 2 2 459.598 2.854 50 0 JFAALP C[C@@H]1C[N@H+](C2CC[NH+]([C@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@H](C)O1 ZINC000014733407 524923664 /nfs/dbraw/zinc/92/36/64/524923664.db2.gz RWXGLYVARADKGM-VWPQPMDRSA-N 2 2 457.663 2.867 50 0 JFAALP C[C@@H]1C[N@@H+](C2CC[NH+]([C@H]3CCc4c(c(C(=O)N5CCCCCC5)nn4C)C3)CC2)C[C@H](C)O1 ZINC000014733407 524923668 /nfs/dbraw/zinc/92/36/68/524923668.db2.gz RWXGLYVARADKGM-VWPQPMDRSA-N 2 2 457.663 2.867 50 0 JFAALP COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)c1 ZINC000036255064 525803757 /nfs/dbraw/zinc/80/37/57/525803757.db2.gz VFKWJGRPLSNGQN-XMMPIXPASA-N 2 2 456.631 2.614 50 0 JFAALP CCN1CC[NH+](CCCNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020153803 555673371 /nfs/dbraw/zinc/67/33/71/555673371.db2.gz JIBHVQZAVLELTQ-UHFFFAOYSA-N 2 2 469.703 2.609 50 0 JFAALP O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014070139 555678581 /nfs/dbraw/zinc/67/85/81/555678581.db2.gz PWXVIBNITWPPDZ-NRFANRHFSA-N 2 2 465.550 2.668 50 0 JFAALP O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014070139 555678585 /nfs/dbraw/zinc/67/85/85/555678585.db2.gz PWXVIBNITWPPDZ-NRFANRHFSA-N 2 2 465.550 2.668 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288714 555758325 /nfs/dbraw/zinc/75/83/25/555758325.db2.gz FIMDZOILBUJIQJ-XXBNENTESA-N 2 2 489.661 2.713 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288708 555758379 /nfs/dbraw/zinc/75/83/79/555758379.db2.gz FIMDZOILBUJIQJ-AUSIDOKSSA-N 2 2 489.661 2.713 50 0 JFAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)c2)CC1 ZINC000013128783 556349026 /nfs/dbraw/zinc/34/90/26/556349026.db2.gz RMCYSYFKLRPBCT-UHFFFAOYSA-N 2 2 462.660 2.541 50 0 JFAALP COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1Cl ZINC000067601937 569688781 /nfs/dbraw/zinc/68/87/81/569688781.db2.gz PHCNXVVSZZDMLX-UHFFFAOYSA-N 2 2 490.008 2.562 50 0 JFAALP Cc1[nH+]ccn1-c1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH+]cn1 ZINC000067602202 569688795 /nfs/dbraw/zinc/68/87/95/569688795.db2.gz VGWUAMRWFCIYSO-UHFFFAOYSA-N 2 2 452.462 2.500 50 0 JFAALP Cn1c(C[NH+]2CCCCCC2)cc(=O)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000079492100 569707595 /nfs/dbraw/zinc/70/75/95/569707595.db2.gz LTFPDFGXOLZULY-UHFFFAOYSA-N 2 2 468.598 2.513 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035908066 569723821 /nfs/dbraw/zinc/72/38/21/569723821.db2.gz HHKVYXMKMZHDRG-GGAORHGYSA-N 2 2 480.575 2.759 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000035908066 569723824 /nfs/dbraw/zinc/72/38/24/569723824.db2.gz HHKVYXMKMZHDRG-GGAORHGYSA-N 2 2 480.575 2.759 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000035908065 569723848 /nfs/dbraw/zinc/72/38/48/569723848.db2.gz HHKVYXMKMZHDRG-GMAHTHKFSA-N 2 2 480.575 2.759 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12 ZINC000035908065 569723851 /nfs/dbraw/zinc/72/38/51/569723851.db2.gz HHKVYXMKMZHDRG-GMAHTHKFSA-N 2 2 480.575 2.759 50 0 JFAALP COc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)c(OC)c1OC ZINC000021039789 195270705 /nfs/dbraw/zinc/27/07/05/195270705.db2.gz KBZVGAQGLJYYOJ-UHFFFAOYSA-N 2 2 476.581 2.782 50 0 JFAALP COc1ccc(C[N@H+]2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)c(OC)c1OC ZINC000021039789 195270707 /nfs/dbraw/zinc/27/07/07/195270707.db2.gz KBZVGAQGLJYYOJ-UHFFFAOYSA-N 2 2 476.581 2.782 50 0 JFAALP CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1 ZINC000058115449 195365048 /nfs/dbraw/zinc/36/50/48/195365048.db2.gz MHMSKRFETXLHCB-UHFFFAOYSA-N 2 2 476.687 2.928 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccc(OC(C)C)cc1)CC2 ZINC000020454028 522017966 /nfs/dbraw/zinc/01/79/66/522017966.db2.gz PDWIIVBCRJLXLI-UHFFFAOYSA-N 2 2 493.608 2.719 50 0 JFAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccc(OC(C)C)cc1)CC2 ZINC000020454028 522017979 /nfs/dbraw/zinc/01/79/79/522017979.db2.gz PDWIIVBCRJLXLI-UHFFFAOYSA-N 2 2 493.608 2.719 50 0 JFAALP COc1cccc(OC)c1C(=O)N1CC[NH+]([C@@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255083 526214601 /nfs/dbraw/zinc/21/46/01/526214601.db2.gz SWDZLNYNWCLIEC-RUZDIDTESA-N 2 2 486.657 2.623 50 0 JFAALP O=C(CCc1ccccc1)N1CC[NH+]([C@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036254972 526607278 /nfs/dbraw/zinc/60/72/78/526607278.db2.gz MZURNJWJNLLIIV-SANMLTNESA-N 2 2 454.659 2.924 50 0 JFAALP CC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)CC1 ZINC000009339038 555107413 /nfs/dbraw/zinc/10/74/13/555107413.db2.gz VWZLNIZQFHURPD-UHFFFAOYSA-N 2 2 462.598 2.747 50 0 JFAALP COc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c(OC)c1 ZINC000020058040 555621981 /nfs/dbraw/zinc/62/19/81/555621981.db2.gz GLJFVXHUUYLIMB-UHFFFAOYSA-N 2 2 481.593 2.989 50 0 JFAALP C[N@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000015003908 555848908 /nfs/dbraw/zinc/84/89/08/555848908.db2.gz ARMWYFRILGTLQH-UHFFFAOYSA-N 2 2 488.636 2.793 50 0 JFAALP C[N@@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000015003908 555848911 /nfs/dbraw/zinc/84/89/11/555848911.db2.gz ARMWYFRILGTLQH-UHFFFAOYSA-N 2 2 488.636 2.793 50 0 JFAALP Cc1csc([C@H](C)[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)n1 ZINC000012159376 555930053 /nfs/dbraw/zinc/93/00/53/555930053.db2.gz GHBNOSNAWDGJHQ-IBGZPJMESA-N 2 2 457.644 2.833 50 0 JFAALP COc1ccc(CC[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)c(OC)c1 ZINC000012183342 555935723 /nfs/dbraw/zinc/93/57/23/555935723.db2.gz ZLWPURXTVGBKKI-UHFFFAOYSA-N 2 2 496.652 2.567 50 0 JFAALP CCc1cccc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2CC[NH+]2CCOCC2)c1 ZINC000029594760 556353926 /nfs/dbraw/zinc/35/39/26/556353926.db2.gz SRBLCLVKKHLKOO-FQEVSTJZSA-N 2 2 460.648 2.916 50 0 JFAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)[nH+]cn2)CC1 ZINC000072437879 569704263 /nfs/dbraw/zinc/70/42/63/569704263.db2.gz XDMZFEPEHMOCTK-UHFFFAOYSA-N 2 2 456.594 2.709 50 0 JFAALP O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000012606754 195051979 /nfs/dbraw/zinc/05/19/79/195051979.db2.gz USDAXHVTEHCIRQ-UHFFFAOYSA-N 2 2 468.564 2.979 50 0 JFAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1 ZINC000033033375 521670072 /nfs/dbraw/zinc/67/00/72/521670072.db2.gz RCOKONIHXUSXGL-UHFFFAOYSA-N 2 2 499.681 2.798 50 0 JFAALP C[N@H+](CCc1ccccc1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014986990 522952562 /nfs/dbraw/zinc/95/25/62/522952562.db2.gz ARGZKOKLUAAROK-UHFFFAOYSA-N 2 2 450.627 2.892 50 0 JFAALP C[N@@H+](CCc1ccccc1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014986990 522952566 /nfs/dbraw/zinc/95/25/66/522952566.db2.gz ARGZKOKLUAAROK-UHFFFAOYSA-N 2 2 450.627 2.892 50 0 JFAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061217 527660114 /nfs/dbraw/zinc/66/01/14/527660114.db2.gz CXTRBYLIWRTFFE-UHFFFAOYSA-N 2 2 456.616 2.861 50 0 JFAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCCC3)cc12 ZINC000009597573 555414725 /nfs/dbraw/zinc/41/47/25/555414725.db2.gz VKXNELNDWDHBRW-UHFFFAOYSA-N 2 2 453.587 2.701 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288711 555758336 /nfs/dbraw/zinc/75/83/36/555758336.db2.gz FIMDZOILBUJIQJ-CVDCTZTESA-N 2 2 489.661 2.713 50 0 JFAALP C[C@H](Cc1ccsc1)[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014998433 555842887 /nfs/dbraw/zinc/84/28/87/555842887.db2.gz VHFGMGYJCAOAJT-HXUWFJFHSA-N 2 2 456.656 3.000 50 0 JFAALP C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)NC2(CC[NH+](C)CC2)C1=O ZINC000032533496 556444179 /nfs/dbraw/zinc/44/41/79/556444179.db2.gz LLAGBNSBSJEPFE-UHFFFAOYSA-N 2 2 458.566 2.945 50 0 JFAALP C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)NC2(CC[NH+](C)CC2)C1=O ZINC000032533496 556444182 /nfs/dbraw/zinc/44/41/82/556444182.db2.gz LLAGBNSBSJEPFE-UHFFFAOYSA-N 2 2 458.566 2.945 50 0 JFAALP CC(C)C[C@H](CNC(=O)N[C@@H](C[N@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846866 569698905 /nfs/dbraw/zinc/69/89/05/569698905.db2.gz LQQLSICXMIIJOV-RPBOFIJWSA-N 3 2 459.679 2.800 50 0 JFAALP CC(C)C[C@H](CNC(=O)N[C@@H](C[N@@H+](C)C1CC[NH+](C)CC1)c1ccccc1)[NH+]1CCOCC1 ZINC000071846866 569698906 /nfs/dbraw/zinc/69/89/06/569698906.db2.gz LQQLSICXMIIJOV-RPBOFIJWSA-N 3 2 459.679 2.800 50 0 JFAALP Cc1ccc(C[NH+]2CCN(c3nc(C[NH+]4CCN(c5ccccc5F)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926912 569730081 /nfs/dbraw/zinc/73/00/81/569730081.db2.gz XWKVMNSOQSKXAQ-UHFFFAOYSA-N 2 2 476.600 2.862 50 0 JFAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)[nH+]1 ZINC000021795736 195322568 /nfs/dbraw/zinc/32/25/68/195322568.db2.gz UFJOAVVTJVKOCK-UHFFFAOYSA-N 2 2 463.508 2.910 50 0 JFAALP COc1ccc(NC(=O)c2nnc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)s2)cc1 ZINC000033060179 524656430 /nfs/dbraw/zinc/65/64/30/524656430.db2.gz XNTUFIMNAMLDHC-UHFFFAOYSA-N 2 2 486.642 2.869 50 0 JFAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000014993514 526109651 /nfs/dbraw/zinc/10/96/51/526109651.db2.gz LKSMKRJDOSEQBS-DEOSSOPVSA-N 2 2 464.610 2.542 50 0 JFAALP Cc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000014993514 526109661 /nfs/dbraw/zinc/10/96/61/526109661.db2.gz LKSMKRJDOSEQBS-DEOSSOPVSA-N 2 2 464.610 2.542 50 0 JFAALP c1cc(C[NH2+]CCC[NH+]2CCOCC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000009265763 555041739 /nfs/dbraw/zinc/04/17/39/555041739.db2.gz DOQAGHNSDCWJHU-UHFFFAOYSA-N 3 2 473.691 2.595 50 0 JFAALP O=C(CCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCCC[NH+]1CCOCC1 ZINC000019831771 555505404 /nfs/dbraw/zinc/50/54/04/555505404.db2.gz ZPTNUBBMPWPXJI-UHFFFAOYSA-N 2 2 478.637 2.539 50 0 JFAALP COc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1OC ZINC000013940075 555650245 /nfs/dbraw/zinc/65/02/45/555650245.db2.gz CRDIZPXRJHHYDR-UHFFFAOYSA-N 2 2 481.593 2.989 50 0 JFAALP C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCN2C1=O ZINC000014532319 555820020 /nfs/dbraw/zinc/82/00/20/555820020.db2.gz YZAOANZWYBSOLN-ZPZUNKDASA-N 2 2 496.677 2.851 50 0 JFAALP C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCN2C1=O ZINC000014532319 555820022 /nfs/dbraw/zinc/82/00/22/555820022.db2.gz YZAOANZWYBSOLN-ZPZUNKDASA-N 2 2 496.677 2.851 50 0 JFAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015045509 555866033 /nfs/dbraw/zinc/86/60/33/555866033.db2.gz ZSSUQNJMATUTJT-FQEVSTJZSA-N 2 2 450.583 2.776 50 0 JFAALP Cc1c(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2 ZINC000015721591 555956021 /nfs/dbraw/zinc/95/60/21/555956021.db2.gz RYYVRFAJTNFQBC-SFHVURJKSA-N 2 2 496.674 2.967 50 0 JFAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000055269521 569591388 /nfs/dbraw/zinc/59/13/88/569591388.db2.gz MLJSOFNXFMGCFT-MSOLQXFVSA-N 2 2 455.550 2.852 50 0 JFAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000055269521 569591389 /nfs/dbraw/zinc/59/13/89/569591389.db2.gz MLJSOFNXFMGCFT-MSOLQXFVSA-N 2 2 455.550 2.852 50 0 JFAALP Cc1[nH+]ccn1-c1cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH+]cn1 ZINC000067612881 569688727 /nfs/dbraw/zinc/68/87/27/569688727.db2.gz ZWGKZOBKGRDSIX-UHFFFAOYSA-N 2 2 452.462 2.500 50 0 JFAALP COc1cc(OC)c(OC)cc1C[N@@H+]1CCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc2C1 ZINC000021039782 195270660 /nfs/dbraw/zinc/27/06/60/195270660.db2.gz JTLBVKGUVXJDPR-UHFFFAOYSA-N 2 2 476.581 2.782 50 0 JFAALP COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc2C1 ZINC000021039782 195270662 /nfs/dbraw/zinc/27/06/62/195270662.db2.gz JTLBVKGUVXJDPR-UHFFFAOYSA-N 2 2 476.581 2.782 50 0 JFAALP CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](CC)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033609 521412442 /nfs/dbraw/zinc/41/24/42/521412442.db2.gz SCJSAAIVEAWKQI-UHFFFAOYSA-N 2 2 499.681 2.627 50 0 JFAALP COc1cc(C)c(C[NH+]2CCN(C(=O)CN3CC[NH+](CCc4ccccc4)CC3)CC2)cc1OC ZINC000022516588 522192758 /nfs/dbraw/zinc/19/27/58/522192758.db2.gz JDPMAPWZKMCRJS-UHFFFAOYSA-N 2 2 480.653 2.517 50 0 JFAALP CN1C(=O)[C@H]2C[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014745437 523725894 /nfs/dbraw/zinc/72/58/94/523725894.db2.gz HBGMSQBWDCQIEP-BJKOFHAPSA-N 2 2 466.651 2.830 50 0 JFAALP CN1C(=O)[C@H]2C[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014745437 523725903 /nfs/dbraw/zinc/72/59/03/523725903.db2.gz HBGMSQBWDCQIEP-BJKOFHAPSA-N 2 2 466.651 2.830 50 0 JFAALP C[NH+]1CCN(CCNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)CC1 ZINC000065002283 523903773 /nfs/dbraw/zinc/90/37/73/523903773.db2.gz DVYNMWAWHUIOLA-UHFFFAOYSA-N 2 2 476.600 2.678 50 0 JFAALP COc1ccccc1C(=O)N1CC[NH+]([C@@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255086 524343518 /nfs/dbraw/zinc/34/35/18/524343518.db2.gz BDMXXDLXSCASLX-XMMPIXPASA-N 2 2 456.631 2.614 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015068852 555868750 /nfs/dbraw/zinc/86/87/50/555868750.db2.gz JTJYSGBKKYFQRZ-QHCPKHFHSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015068852 555868753 /nfs/dbraw/zinc/86/87/53/555868753.db2.gz JTJYSGBKKYFQRZ-QHCPKHFHSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015068854 555868820 /nfs/dbraw/zinc/86/88/20/555868820.db2.gz JTJYSGBKKYFQRZ-HSZRJFAPSA-N 2 2 456.631 2.500 50 0 JFAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)CC3CCCC3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015068854 555868823 /nfs/dbraw/zinc/86/88/23/555868823.db2.gz JTJYSGBKKYFQRZ-HSZRJFAPSA-N 2 2 456.631 2.500 50 0 JFAALP CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[NH+]4CCCCC4)CC3)cc2)CC1 ZINC000023158507 556026242 /nfs/dbraw/zinc/02/62/42/556026242.db2.gz TUBMOBVFZHXRSC-UHFFFAOYSA-N 2 2 471.646 2.645 50 0 JFAALP CN(C(=O)CS(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccncc2)CC1 ZINC000072277201 569701622 /nfs/dbraw/zinc/70/16/22/569701622.db2.gz DWUHKMNPRATLCA-UHFFFAOYSA-N 2 2 485.654 2.937 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894130 569722827 /nfs/dbraw/zinc/72/28/27/569722827.db2.gz RMXIJQFKDLQBCY-AZGAKELHSA-N 2 2 466.601 2.527 50 0 JFAALP O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894130 569722828 /nfs/dbraw/zinc/72/28/28/569722828.db2.gz RMXIJQFKDLQBCY-AZGAKELHSA-N 2 2 466.601 2.527 50 0 JFAALP Cn1c(C[NH+]2CCCCCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000095476902 569724385 /nfs/dbraw/zinc/72/43/85/569724385.db2.gz FIFZZSQOCNCHLR-UHFFFAOYSA-N 2 2 454.615 2.664 50 0 JFAALP C[N@H+]([C@@H]1CCOC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698507 569728594 /nfs/dbraw/zinc/72/85/94/569728594.db2.gz IINYQWGVMANIJV-MRXNPFEDSA-N 2 2 452.024 2.866 50 0 JFAALP C[N@@H+]([C@@H]1CCOC1)C1CC[NH+](Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1 ZINC000095698507 569728595 /nfs/dbraw/zinc/72/85/95/569728595.db2.gz IINYQWGVMANIJV-MRXNPFEDSA-N 2 2 452.024 2.866 50 0 JFAALP O=C(C1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012812086 195144728 /nfs/dbraw/zinc/14/47/28/195144728.db2.gz WRVGNVUMIDRLEE-VWLOTQADSA-N 2 2 481.662 2.819 50 0 JFAALP Cc1c(C(=O)NCC[N@@H+]2CCc3ccccc3C2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048263 525612654 /nfs/dbraw/zinc/61/26/54/525612654.db2.gz DMUNTTXGAQZVMS-UHFFFAOYSA-N 2 2 450.612 2.540 50 0 JFAALP Cc1c(C(=O)NCC[N@H+]2CCc3ccccc3C2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048263 525612661 /nfs/dbraw/zinc/61/26/61/525612661.db2.gz DMUNTTXGAQZVMS-UHFFFAOYSA-N 2 2 450.612 2.540 50 0 JFAALP CCN1CC[NH+](CCCNC(=S)Nc2ccc3nc(N4CC[NH+](CC)CC4)cc(C)c3c2)CC1 ZINC000020153602 555672975 /nfs/dbraw/zinc/67/29/75/555672975.db2.gz MZIFPXFSJKXONY-UHFFFAOYSA-N 2 2 483.730 2.999 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288972 555759016 /nfs/dbraw/zinc/75/90/16/555759016.db2.gz FLODDTSRULRJLR-CVDCTZTESA-N 2 2 489.661 2.713 50 0 JFAALP O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CCc3cn4ccccc4[nH+]3)CC2)cc1 ZINC000011912210 555860597 /nfs/dbraw/zinc/86/05/97/555860597.db2.gz XMPCJIDAPZFXFH-DEOSSOPVSA-N 2 2 474.609 2.534 50 0 JFAALP COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023844481 556090883 /nfs/dbraw/zinc/09/08/83/556090883.db2.gz SMBIZFZBXVYHLW-QFIPXVFZSA-N 2 2 467.566 2.914 50 0 JFAALP COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023844481 556090884 /nfs/dbraw/zinc/09/08/84/556090884.db2.gz SMBIZFZBXVYHLW-QFIPXVFZSA-N 2 2 467.566 2.914 50 0 JFAALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000079481567 569707415 /nfs/dbraw/zinc/70/74/15/569707415.db2.gz PHBSIHXMXQEWGN-UHFFFAOYSA-N 2 2 465.520 2.813 50 0 JFAALP CCC[NH+]1CCN(C(=O)c2cn(C3CC3)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)CC1 ZINC000095101187 569721792 /nfs/dbraw/zinc/72/17/92/569721792.db2.gz YUOPIPDENSKRLN-UHFFFAOYSA-N 2 2 469.605 2.785 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035908063 569723834 /nfs/dbraw/zinc/72/38/34/569723834.db2.gz HHKVYXMKMZHDRG-JTHBVZDNSA-N 2 2 480.575 2.759 50 0 JFAALP O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](C3CCCC3)C[C@H]12 ZINC000035908063 569723836 /nfs/dbraw/zinc/72/38/36/569723836.db2.gz HHKVYXMKMZHDRG-JTHBVZDNSA-N 2 2 480.575 2.759 50 0 JFAALP COc1cccc(C[N@@H+]2CCCN(c3nc(C[NH+]4CCN(c5ccccc5)CC4)cc(=O)[nH]3)CC2)c1 ZINC000035926818 569730050 /nfs/dbraw/zinc/73/00/50/569730050.db2.gz HMTSWWDBBBZPBO-UHFFFAOYSA-N 2 2 488.636 2.813 50 0 JFAALP COc1cccc(C[N@H+]2CCCN(c3nc(C[NH+]4CCN(c5ccccc5)CC4)cc(=O)[nH]3)CC2)c1 ZINC000035926818 569730052 /nfs/dbraw/zinc/73/00/52/569730052.db2.gz HMTSWWDBBBZPBO-UHFFFAOYSA-N 2 2 488.636 2.813 50 0 JFAALP CC[NH+](CC)CCNC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](CC)CC3)c(F)cc2c1=O ZINC000051364395 569852284 /nfs/dbraw/zinc/85/22/84/569852284.db2.gz CKYJDQQUDAXOFX-UHFFFAOYSA-N 2 2 457.594 2.689 50 0 JFAALP O=c1cc(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000225408799 569995377 /nfs/dbraw/zinc/99/53/77/569995377.db2.gz FVAHCJAUZBVLNI-NQIIRXRSSA-N 2 2 459.546 2.685 50 0 biogenic JFAALP O=c1cc(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000225408799 569995379 /nfs/dbraw/zinc/99/53/79/569995379.db2.gz FVAHCJAUZBVLNI-NQIIRXRSSA-N 2 2 459.546 2.685 50 0 biogenic JFAALP O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(C[NH+]2CCc3ccccc3C2)c1O ZINC000225408799 569995381 /nfs/dbraw/zinc/99/53/81/569995381.db2.gz FVAHCJAUZBVLNI-NQIIRXRSSA-N 2 2 459.546 2.685 50 0 biogenic JFAALP O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(C[NH+]2CCc3ccccc3C2)c1O ZINC000225408799 569995383 /nfs/dbraw/zinc/99/53/83/569995383.db2.gz FVAHCJAUZBVLNI-NQIIRXRSSA-N 2 2 459.546 2.685 50 0 biogenic JFAALP C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)NCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000058185758 195372586 /nfs/dbraw/zinc/37/25/86/195372586.db2.gz HKLXMICAFUBUPB-UHFFFAOYSA-N 2 2 465.614 2.842 50 0 JFAALP CN(C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)C1CC[NH+](C)CC1 ZINC000012386564 523841653 /nfs/dbraw/zinc/84/16/53/523841653.db2.gz MHDUBFOVTVZJOY-XMMPIXPASA-N 2 2 450.583 2.722 50 0 JFAALP CN(C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)C1CC[NH+](C)CC1 ZINC000012386564 523841659 /nfs/dbraw/zinc/84/16/59/523841659.db2.gz MHDUBFOVTVZJOY-XMMPIXPASA-N 2 2 450.583 2.722 50 0 JFAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000021795741 526967796 /nfs/dbraw/zinc/96/77/96/526967796.db2.gz WXBSMOPRNYIDHS-UHFFFAOYSA-N 2 2 463.508 2.910 50 0 JFAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1nnc(C(=O)Nc2ccc(F)cc2)s1 ZINC000033060272 527659635 /nfs/dbraw/zinc/65/96/35/527659635.db2.gz FAXBEIIHZDRBNA-UHFFFAOYSA-N 2 2 474.606 3.000 50 0 JFAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(=O)N1CCCCC1 ZINC000008829915 554719930 /nfs/dbraw/zinc/71/99/30/554719930.db2.gz COFVVTOPYVBOMC-UHFFFAOYSA-N 2 2 484.435 2.661 50 0 JFAALP O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014070135 555678643 /nfs/dbraw/zinc/67/86/43/555678643.db2.gz PWXVIBNITWPPDZ-OAQYLSRUSA-N 2 2 465.550 2.668 50 0 JFAALP O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014070135 555678645 /nfs/dbraw/zinc/67/86/45/555678645.db2.gz PWXVIBNITWPPDZ-OAQYLSRUSA-N 2 2 465.550 2.668 50 0 JFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288968 555759030 /nfs/dbraw/zinc/75/90/30/555759030.db2.gz FLODDTSRULRJLR-AUSIDOKSSA-N 2 2 489.661 2.713 50 0 JFAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014534046 555822614 /nfs/dbraw/zinc/82/26/14/555822614.db2.gz NMTOTXZRTSLGCU-RCZVLFRGSA-N 2 2 461.610 2.692 50 0 JFAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](CN2CCOCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014534046 555822617 /nfs/dbraw/zinc/82/26/17/555822617.db2.gz NMTOTXZRTSLGCU-RCZVLFRGSA-N 2 2 461.610 2.692 50 0 JFAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014534046 555822622 /nfs/dbraw/zinc/82/26/22/555822622.db2.gz NMTOTXZRTSLGCU-RCZVLFRGSA-N 2 2 461.610 2.692 50 0 JFAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](CN2CCOCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014534046 555822626 /nfs/dbraw/zinc/82/26/26/555822626.db2.gz NMTOTXZRTSLGCU-RCZVLFRGSA-N 2 2 461.610 2.692 50 0 JFAALP CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(C[N@@H+]3CCCC[C@@H]3C(=O)OC)cc2C1 ZINC000012158700 555929679 /nfs/dbraw/zinc/92/96/79/555929679.db2.gz UHKLCUVKYQGYIW-OAQYLSRUSA-N 2 2 454.571 2.784 50 0 JFAALP CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(C[N@H+]3CCCC[C@@H]3C(=O)OC)cc2C1 ZINC000012158700 555929682 /nfs/dbraw/zinc/92/96/82/555929682.db2.gz UHKLCUVKYQGYIW-OAQYLSRUSA-N 2 2 454.571 2.784 50 0 JFAALP Cc1csc([C@@H](C)[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)n1 ZINC000012159371 555930039 /nfs/dbraw/zinc/93/00/39/555930039.db2.gz GHBNOSNAWDGJHQ-LJQANCHMSA-N 2 2 457.644 2.833 50 0 JFAALP COc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000015856100 563011715 /nfs/dbraw/zinc/01/17/15/563011715.db2.gz FYLQHDCOXKWBNJ-UHFFFAOYSA-N 2 2 451.567 2.980 50 0 JFAALP Cc1nn(C)c2c1ccnc2N1CCC(C(=O)NCC[NH+]2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000033299152 569622529 /nfs/dbraw/zinc/62/25/29/569622529.db2.gz BGYUVBUUUZYKAL-UHFFFAOYSA-N 2 2 467.662 2.560 50 0 JFAALP Cc1[nH+]ccn1-c1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH+]cn1 ZINC000067602219 569688752 /nfs/dbraw/zinc/68/87/52/569688752.db2.gz WSJLVBPVFLHFFA-UHFFFAOYSA-N 2 2 452.462 2.500 50 0 JFAALP Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(NCC[NH+]3CCN(S(C)(=O)=O)CC3)c2c1C ZINC000048353578 569845912 /nfs/dbraw/zinc/84/59/12/569845912.db2.gz UCXNAOGBGRIMOD-UHFFFAOYSA-N 2 2 480.704 2.529 50 0 JFAALP