smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC1([NH+]2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514290958 1066264605 /nfs/dbraw/zinc/26/46/05/1066264605.db2.gz APIBBFUMQUSXBP-UHFFFAOYSA-N 1 1 507.653 2.010 20 0 KEADMO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@H+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000514293832 1066233934 /nfs/dbraw/zinc/23/39/34/1066233934.db2.gz WTWTWYVMZNGARR-UHFFFAOYSA-N 1 1 547.074 2.455 20 0 KEADMO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@@H+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000514293832 1066233918 /nfs/dbraw/zinc/23/39/18/1066233918.db2.gz WTWTWYVMZNGARR-UHFFFAOYSA-N 1 1 547.074 2.455 20 0 KEADMO COc1ccccc1[C@@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[NH+](C)C ZINC000514295223 1066238151 /nfs/dbraw/zinc/23/81/51/1066238151.db2.gz AMJSMDPVZFTPQM-HSZRJFAPSA-N 1 1 516.664 2.036 20 0 KEADMO COc1ccccc1[C@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[NH+](C)C ZINC000514295224 1066238109 /nfs/dbraw/zinc/23/81/09/1066238109.db2.gz AMJSMDPVZFTPQM-QHCPKHFHSA-N 1 1 516.664 2.036 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000514295682 1066242325 /nfs/dbraw/zinc/24/23/25/1066242325.db2.gz GCGHCLBSTYZMLX-UHFFFAOYSA-N 1 1 619.810 2.205 20 0 KEADMO Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000514295872 1066241813 /nfs/dbraw/zinc/24/18/13/1066241813.db2.gz IETYIVWTCHAJFY-UHFFFAOYSA-N 1 1 605.783 2.195 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cn2ccc(C(F)(F)F)n2)CC1 ZINC000514296104 1066240153 /nfs/dbraw/zinc/24/01/53/1066240153.db2.gz JSYUBJLALUVDDW-UHFFFAOYSA-N 1 1 514.574 2.467 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 ZINC000514296248 1066239480 /nfs/dbraw/zinc/23/94/80/1066239480.db2.gz KYEBXNULVKCKKC-FGZHOGPDSA-N 1 1 545.706 2.117 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514296258 1066239543 /nfs/dbraw/zinc/23/95/43/1066239543.db2.gz KYEBXNULVKCKKC-SZPZYZBQSA-N 1 1 545.706 2.117 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514296261 1066239796 /nfs/dbraw/zinc/23/97/96/1066239796.db2.gz KYEBXNULVKCKKC-VXKWHMMOSA-N 1 1 545.706 2.117 20 0 KEADMO COc1ccc([C@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[NH+]2CCCCC2)cc1 ZINC000514296540 1066247765 /nfs/dbraw/zinc/24/77/65/1066247765.db2.gz IXCRTUUBPKQBIS-DEOSSOPVSA-N 1 1 523.677 2.222 20 0 KEADMO COc1ccc([C@@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[NH+]2CCCCC2)cc1 ZINC000514296543 1066247810 /nfs/dbraw/zinc/24/78/10/1066247810.db2.gz IXCRTUUBPKQBIS-XMMPIXPASA-N 1 1 523.677 2.222 20 0 KEADMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514299571 1066260461 /nfs/dbraw/zinc/26/04/61/1066260461.db2.gz FTWDJSOQQUHBLF-UHFFFAOYSA-N 1 1 515.632 2.007 20 0 KEADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000514300001 1066258147 /nfs/dbraw/zinc/25/81/47/1066258147.db2.gz KILBFJRSAIVXJC-UHFFFAOYSA-N 1 1 529.659 2.413 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1 ZINC000514300817 1066262982 /nfs/dbraw/zinc/26/29/82/1066262982.db2.gz RDONWXVSBVIWSB-UHFFFAOYSA-N 1 1 561.730 2.187 20 0 KEADMO CN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CC[NH+](C)CC3)cc2C1=O ZINC000514304694 1066269872 /nfs/dbraw/zinc/26/98/72/1066269872.db2.gz WNAWZNKNACWTMQ-UHFFFAOYSA-N 1 1 525.631 2.091 20 0 KEADMO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1 ZINC000514376855 1066281850 /nfs/dbraw/zinc/28/18/50/1066281850.db2.gz IZAZOJAXVJQGJP-UHFFFAOYSA-N 1 1 521.680 2.415 20 0 KEADMO COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[NH+](C)C ZINC000514377887 1066285963 /nfs/dbraw/zinc/28/59/63/1066285963.db2.gz MZPHEFGCWATQMN-NRFANRHFSA-N 1 1 503.621 2.286 20 0 KEADMO COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[NH+](C)C ZINC000514377888 1066285743 /nfs/dbraw/zinc/28/57/43/1066285743.db2.gz MZPHEFGCWATQMN-OAQYLSRUSA-N 1 1 503.621 2.286 20 0 KEADMO CCn1c(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514377959 1066285708 /nfs/dbraw/zinc/28/57/08/1066285708.db2.gz QFCPCXXLZFPBTH-UHFFFAOYSA-N 1 1 525.675 2.354 20 0 KEADMO COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1S(=O)(=O)N(C)C ZINC000514379513 1066294388 /nfs/dbraw/zinc/29/43/88/1066294388.db2.gz BNRFIOHPAQAYFW-UHFFFAOYSA-N 1 1 579.745 2.124 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1 ZINC000514379787 1066293329 /nfs/dbraw/zinc/29/33/29/1066293329.db2.gz YUNOXJQCKLXDAH-UHFFFAOYSA-N 1 1 534.704 2.410 20 0 KEADMO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc1 ZINC000514379942 1066292860 /nfs/dbraw/zinc/29/28/60/1066292860.db2.gz FPBUOCKELJWIPO-UHFFFAOYSA-N 1 1 549.719 2.116 20 0 KEADMO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](C)CC1 ZINC000514380070 1066292022 /nfs/dbraw/zinc/29/20/22/1066292022.db2.gz IPUQDVTUGYQJPI-UHFFFAOYSA-N 1 1 605.783 2.195 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(S(C)(=O)=O)c2)CC1 ZINC000514380537 1066277046 /nfs/dbraw/zinc/27/70/46/1066277046.db2.gz PAVFFDURRWJWIE-UHFFFAOYSA-N 1 1 520.677 2.269 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CC1 ZINC000514380615 1066276631 /nfs/dbraw/zinc/27/66/31/1066276631.db2.gz QGTWLFKUMZZSRT-FQEVSTJZSA-N 1 1 529.663 2.193 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CC1 ZINC000514380616 1066276690 /nfs/dbraw/zinc/27/66/90/1066276690.db2.gz QGTWLFKUMZZSRT-HXUWFJFHSA-N 1 1 529.663 2.193 20 0 KEADMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1OC ZINC000514381807 1066325284 /nfs/dbraw/zinc/32/52/84/1066325284.db2.gz UAXPOOIIYQKCBX-NRFANRHFSA-N 1 1 536.720 2.271 20 0 KEADMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N3CC[NH+](C)CC3)CC2)cc1OC ZINC000514381808 1066325531 /nfs/dbraw/zinc/32/55/31/1066325531.db2.gz UAXPOOIIYQKCBX-OAQYLSRUSA-N 1 1 536.720 2.271 20 0 KEADMO COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CC[NH+](CCOc4ccc(Cl)cc4)CC3)[nH]c(=O)c12 ZINC000514383098 1066296211 /nfs/dbraw/zinc/29/62/11/1066296211.db2.gz GFHPHZZZQRXDQV-UHFFFAOYSA-N 1 1 535.022 2.337 20 0 KEADMO Cc1c(NS(=O)(=O)c2cc(NC(=O)CC[N@@H+](C)[C@H]3CCS(=O)(=O)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000514383113 1066296081 /nfs/dbraw/zinc/29/60/81/1066296081.db2.gz ZCOMPDUVXOKNBN-FQEVSTJZSA-N 1 1 596.131 2.386 20 0 KEADMO Cc1c(NS(=O)(=O)c2cc(NC(=O)CC[N@H+](C)[C@H]3CCS(=O)(=O)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000514383113 1066296074 /nfs/dbraw/zinc/29/60/74/1066296074.db2.gz ZCOMPDUVXOKNBN-FQEVSTJZSA-N 1 1 596.131 2.386 20 0 KEADMO Cc1c(NS(=O)(=O)c2cc(NC(=O)CC[N@@H+](C)[C@@H]3CCS(=O)(=O)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000514383118 1066296179 /nfs/dbraw/zinc/29/61/79/1066296179.db2.gz ZCOMPDUVXOKNBN-HXUWFJFHSA-N 1 1 596.131 2.386 20 0 KEADMO Cc1c(NS(=O)(=O)c2cc(NC(=O)CC[N@H+](C)[C@@H]3CCS(=O)(=O)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000514383118 1066296172 /nfs/dbraw/zinc/29/61/72/1066296172.db2.gz ZCOMPDUVXOKNBN-HXUWFJFHSA-N 1 1 596.131 2.386 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCNC(=O)c2ccsc2)CC1 ZINC000514384044 1066300218 /nfs/dbraw/zinc/30/02/18/1066300218.db2.gz KMFDYNVCQCUPII-UHFFFAOYSA-N 1 1 519.693 2.433 20 0 KEADMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 ZINC000514388777 1066317553 /nfs/dbraw/zinc/31/75/53/1066317553.db2.gz YNNCJDZCNYOHOO-UHFFFAOYSA-N 1 1 561.730 2.405 20 0 KEADMO CC[N@H+]1CCc2nc(NC(=O)CCn3c4ccc(S(=O)(=O)N5CCCC5)cc4oc3=O)sc2C1 ZINC000514388799 1066315866 /nfs/dbraw/zinc/31/58/66/1066315866.db2.gz ZQRWWVAWLCDNCZ-UHFFFAOYSA-N 1 1 505.622 2.242 20 0 KEADMO CC[N@@H+]1CCc2nc(NC(=O)CCn3c4ccc(S(=O)(=O)N5CCCC5)cc4oc3=O)sc2C1 ZINC000514388799 1066315848 /nfs/dbraw/zinc/31/58/48/1066315848.db2.gz ZQRWWVAWLCDNCZ-UHFFFAOYSA-N 1 1 505.622 2.242 20 0 KEADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1 ZINC000514389825 1066319390 /nfs/dbraw/zinc/31/93/90/1066319390.db2.gz NXGCCVRTJVIZOS-IBGZPJMESA-N 1 1 507.575 2.459 20 0 KEADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1 ZINC000514389826 1066319540 /nfs/dbraw/zinc/31/95/40/1066319540.db2.gz NXGCCVRTJVIZOS-LJQANCHMSA-N 1 1 507.575 2.459 20 0 KEADMO CCn1c(CCC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514390300 1066318623 /nfs/dbraw/zinc/31/86/23/1066318623.db2.gz FKHTXYUVHHWMGX-UHFFFAOYSA-N 1 1 513.664 2.388 20 0 KEADMO Cn1c(CCC(=O)NCCC[N@@H+](C)Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514390538 1066321394 /nfs/dbraw/zinc/32/13/94/1066321394.db2.gz NJPUVVXBIIXIQY-UHFFFAOYSA-N 1 1 513.664 2.165 20 0 KEADMO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2=O)cc1 ZINC000514390622 1066321436 /nfs/dbraw/zinc/32/14/36/1066321436.db2.gz QVAJBWVGFZOCIZ-HSZRJFAPSA-N 1 1 528.675 2.219 20 0 KEADMO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2=O)cc1 ZINC000514390623 1066321590 /nfs/dbraw/zinc/32/15/90/1066321590.db2.gz QVAJBWVGFZOCIZ-QHCPKHFHSA-N 1 1 528.675 2.219 20 0 KEADMO COc1ccc(NC(=O)CC[NH+]2CCN(Cc3cc(C)on3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514390805 1066320955 /nfs/dbraw/zinc/32/09/55/1066320955.db2.gz CIRNUGNCMOEKGE-UHFFFAOYSA-N 1 1 505.641 2.313 20 0 KEADMO O=C(CC[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514390919 1066320256 /nfs/dbraw/zinc/32/02/56/1066320256.db2.gz BMKMDPDHQVYWFZ-UHFFFAOYSA-N 1 1 538.667 2.335 20 0 KEADMO O=C(CC[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514390919 1066320231 /nfs/dbraw/zinc/32/02/31/1066320231.db2.gz BMKMDPDHQVYWFZ-UHFFFAOYSA-N 1 1 538.667 2.335 20 0 KEADMO COc1ccc(NC(=O)CC[NH+]2CCN(CC(=O)N3CCCCCC3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391400 1066322719 /nfs/dbraw/zinc/32/27/19/1066322719.db2.gz IJPQGKIPQJTSMV-UHFFFAOYSA-N 1 1 549.738 2.219 20 0 KEADMO O=C(CC[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514391413 1066323201 /nfs/dbraw/zinc/32/32/01/1066323201.db2.gz JLLJSALXDCMLBM-UHFFFAOYSA-N 1 1 517.627 2.195 20 0 KEADMO CC[N@H+]1CCc2c(sc3nc(SCC(=O)NCC(=O)OC)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391644 1066322462 /nfs/dbraw/zinc/32/24/62/1066322462.db2.gz MPCIULJXYCGJBU-UHFFFAOYSA-N 1 1 502.618 2.215 20 0 KEADMO CC[N@@H+]1CCc2c(sc3nc(SCC(=O)NCC(=O)OC)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514391644 1066322443 /nfs/dbraw/zinc/32/24/43/1066322443.db2.gz MPCIULJXYCGJBU-UHFFFAOYSA-N 1 1 502.618 2.215 20 0 KEADMO C[N@@H+](CCC(=O)N1CCc2ccccc21)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514391778 1066338481 /nfs/dbraw/zinc/33/84/81/1066338481.db2.gz ONNVGZZZKIZGRE-UHFFFAOYSA-N 1 1 521.039 2.211 20 0 KEADMO C[N@H+](CCC(=O)N1CCc2ccccc21)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514391778 1066338463 /nfs/dbraw/zinc/33/84/63/1066338463.db2.gz ONNVGZZZKIZGRE-UHFFFAOYSA-N 1 1 521.039 2.211 20 0 KEADMO O=C(CC[NH+]1CCN(CC(=O)N2CCCCC2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514392168 1066323736 /nfs/dbraw/zinc/32/37/36/1066323736.db2.gz RRZMDLVTVSBIBP-UHFFFAOYSA-N 1 1 526.103 2.083 20 0 KEADMO COc1ccc(NC(=O)CC[N@H+]2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514392425 1066340704 /nfs/dbraw/zinc/34/07/04/1066340704.db2.gz WTYMXMMAKRGRKT-UHFFFAOYSA-N 1 1 583.733 2.200 20 0 KEADMO COc1ccc(NC(=O)CC[N@@H+]2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514392425 1066340691 /nfs/dbraw/zinc/34/06/91/1066340691.db2.gz WTYMXMMAKRGRKT-UHFFFAOYSA-N 1 1 583.733 2.200 20 0 KEADMO CCCCn1c(N)c(N(CCOC)C(=O)CN2CCC[N@@H+](Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514393522 1066344906 /nfs/dbraw/zinc/34/49/06/1066344906.db2.gz DHOBFVNEWCPFKK-UHFFFAOYSA-N 1 1 521.062 2.172 20 0 KEADMO CCCCn1c(N)c(N(CCOC)C(=O)CN2CCC[N@H+](Cc3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O ZINC000514393522 1066344893 /nfs/dbraw/zinc/34/48/93/1066344893.db2.gz DHOBFVNEWCPFKK-UHFFFAOYSA-N 1 1 521.062 2.172 20 0 KEADMO Cn1c(CCC(=O)N2CCC[N@@H+](Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394218 1066341798 /nfs/dbraw/zinc/34/17/98/1066341798.db2.gz JSVVOIKIEXPIRJ-UHFFFAOYSA-N 1 1 525.675 2.261 20 0 KEADMO Cc1ccccc1C[NH+]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)CC1 ZINC000514394498 1066347483 /nfs/dbraw/zinc/34/74/83/1066347483.db2.gz WQPYJYGSZNDAOV-JOCHJYFZSA-N 1 1 500.669 2.039 20 0 KEADMO Cc1ccccc1C[NH+]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)CC1 ZINC000514394499 1066347775 /nfs/dbraw/zinc/34/77/75/1066347775.db2.gz WQPYJYGSZNDAOV-QFIPXVFZSA-N 1 1 500.669 2.039 20 0 KEADMO CCn1c(CCC(=O)NCC(C)(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394574 1066347273 /nfs/dbraw/zinc/34/72/73/1066347273.db2.gz ONIOFLDLODQTEZ-BGYRXZFFSA-N 1 1 535.711 2.014 20 0 KEADMO CCn1c(CCC(=O)NCC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394574 1066347256 /nfs/dbraw/zinc/34/72/56/1066347256.db2.gz ONIOFLDLODQTEZ-BGYRXZFFSA-N 1 1 535.711 2.014 20 0 KEADMO CCn1c(CCC(=O)NCC(C)(C)[NH+]2C[C@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394575 1066347355 /nfs/dbraw/zinc/34/73/55/1066347355.db2.gz ONIOFLDLODQTEZ-PMACEKPBSA-N 1 1 535.711 2.014 20 0 KEADMO CCn1c(CCC(=O)NCC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394576 1066347434 /nfs/dbraw/zinc/34/74/34/1066347434.db2.gz ONIOFLDLODQTEZ-WOJBJXKFSA-N 1 1 535.711 2.014 20 0 KEADMO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@H](C)O1 ZINC000514394740 1066346925 /nfs/dbraw/zinc/34/69/25/1066346925.db2.gz RJJKCGDIODLBFN-KDURUIRLSA-N 1 1 509.669 2.253 20 0 KEADMO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@H](C)O1 ZINC000514394740 1066346917 /nfs/dbraw/zinc/34/69/17/1066346917.db2.gz RJJKCGDIODLBFN-KDURUIRLSA-N 1 1 509.669 2.253 20 0 KEADMO C[C@H]1C[NH+](C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@H](C)O1 ZINC000514394741 1066346670 /nfs/dbraw/zinc/34/66/70/1066346670.db2.gz RJJKCGDIODLBFN-OALUTQOASA-N 1 1 509.669 2.253 20 0 KEADMO C[C@@H]1C[NH+](C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@@H](C)O1 ZINC000514394742 1066346778 /nfs/dbraw/zinc/34/67/78/1066346778.db2.gz RJJKCGDIODLBFN-RTBURBONSA-N 1 1 509.669 2.253 20 0 KEADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCC(C)(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(=O)[nH]c1=O ZINC000514394863 1066346092 /nfs/dbraw/zinc/34/60/92/1066346092.db2.gz VEDQXEUBGCKJFO-KDURUIRLSA-N 1 1 522.691 2.104 20 0 KEADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(=O)[nH]c1=O ZINC000514394863 1066346075 /nfs/dbraw/zinc/34/60/75/1066346075.db2.gz VEDQXEUBGCKJFO-KDURUIRLSA-N 1 1 522.691 2.104 20 0 KEADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCC(C)(C)[NH+]2C[C@H](C)O[C@@H](C)C2)c(=O)[nH]c1=O ZINC000514394864 1066346161 /nfs/dbraw/zinc/34/61/61/1066346161.db2.gz VEDQXEUBGCKJFO-OALUTQOASA-N 1 1 522.691 2.104 20 0 KEADMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)c(=O)[nH]c1=O ZINC000514394865 1066346244 /nfs/dbraw/zinc/34/62/44/1066346244.db2.gz VEDQXEUBGCKJFO-RTBURBONSA-N 1 1 522.691 2.104 20 0 KEADMO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000514395024 1066345606 /nfs/dbraw/zinc/34/56/06/1066345606.db2.gz ATUYGPGNPQXQQC-FQEVSTJZSA-N 1 1 521.083 2.183 20 0 KEADMO C[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000514395025 1066345883 /nfs/dbraw/zinc/34/58/83/1066345883.db2.gz ATUYGPGNPQXQQC-HXUWFJFHSA-N 1 1 521.083 2.183 20 0 KEADMO COc1cc(C)c(C[N@@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1OC ZINC000514400935 1066327722 /nfs/dbraw/zinc/32/77/22/1066327722.db2.gz FQCZIZVCVRLSNF-UHFFFAOYSA-N 1 1 533.647 2.138 20 0 KEADMO COc1cc(C)c(C[N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1OC ZINC000514400935 1066327709 /nfs/dbraw/zinc/32/77/09/1066327709.db2.gz FQCZIZVCVRLSNF-UHFFFAOYSA-N 1 1 533.647 2.138 20 0 KEADMO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401322 1066326589 /nfs/dbraw/zinc/32/65/89/1066326589.db2.gz TZKLRCLPROVWFJ-HNNXBMFYSA-N 1 1 515.499 2.495 20 0 KEADMO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401322 1066326574 /nfs/dbraw/zinc/32/65/74/1066326574.db2.gz TZKLRCLPROVWFJ-HNNXBMFYSA-N 1 1 515.499 2.495 20 0 KEADMO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401323 1066326344 /nfs/dbraw/zinc/32/63/44/1066326344.db2.gz TZKLRCLPROVWFJ-OAHLLOKOSA-N 1 1 515.499 2.495 20 0 KEADMO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401323 1066326331 /nfs/dbraw/zinc/32/63/31/1066326331.db2.gz TZKLRCLPROVWFJ-OAHLLOKOSA-N 1 1 515.499 2.495 20 0 KEADMO CC(C)C(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)CC1 ZINC000514401827 1066330645 /nfs/dbraw/zinc/33/06/45/1066330645.db2.gz GCWZBIXIDYHHAN-UHFFFAOYSA-N 1 1 519.712 2.446 20 0 KEADMO Cc1ccc(-c2noc([C@H](C)N3CC[NH+](CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 ZINC000514402929 1066332924 /nfs/dbraw/zinc/33/29/24/1066332924.db2.gz TUJIPYKQZBPUIZ-FQEVSTJZSA-N 1 1 526.663 2.120 20 0 KEADMO Cc1ccc(-c2noc([C@@H](C)N3CC[NH+](CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 ZINC000514402930 1066332847 /nfs/dbraw/zinc/33/28/47/1066332847.db2.gz TUJIPYKQZBPUIZ-HXUWFJFHSA-N 1 1 526.663 2.120 20 0 KEADMO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000514403107 1066332065 /nfs/dbraw/zinc/33/20/65/1066332065.db2.gz IMCDFLGZQUQPBE-AREMUKBSSA-N 1 1 574.769 2.212 20 0 KEADMO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000514403108 1066331919 /nfs/dbraw/zinc/33/19/19/1066331919.db2.gz IMCDFLGZQUQPBE-SANMLTNESA-N 1 1 574.769 2.212 20 0 KEADMO O=C(CC[NH+]1CCN(CC(=O)NCc2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514403543 1066337355 /nfs/dbraw/zinc/33/73/55/1066337355.db2.gz MIYQYYIFCFSPTH-UHFFFAOYSA-N 1 1 548.109 2.387 20 0 KEADMO Cn1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)cc2c1nc1ccccn1c2=O ZINC000514405749 1066351422 /nfs/dbraw/zinc/35/14/22/1066351422.db2.gz YXHCHTXENXFSST-UHFFFAOYSA-N 1 1 563.684 2.365 20 0 KEADMO CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164739962 720835353 /nfs/dbraw/zinc/83/53/53/720835353.db2.gz BDQKBGSCYISGHA-FGTMMUONSA-N 1 1 500.007 2.014 20 0 KEADMO CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164739963 720835648 /nfs/dbraw/zinc/83/56/48/720835648.db2.gz BDQKBGSCYISGHA-KZNAEPCWSA-N 1 1 500.007 2.014 20 0 KEADMO CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164739964 720835618 /nfs/dbraw/zinc/83/56/18/720835618.db2.gz BDQKBGSCYISGHA-OKZBNKHCSA-N 1 1 500.007 2.014 20 0 KEADMO CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164739965 720835400 /nfs/dbraw/zinc/83/54/00/720835400.db2.gz BDQKBGSCYISGHA-RCCFBDPRSA-N 1 1 500.007 2.014 20 0 KEADMO CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CC[C@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001165676348 1066427797 /nfs/dbraw/zinc/42/77/97/1066427797.db2.gz BDQKBGSCYISGHA-SQNIBIBYSA-N 1 1 500.007 2.014 20 0 KEADMO C[NH+]1CCN(C2(c3ccc(Nc4nc(Cl)nc5c4ncn5[C@H]4C[C@H](O)[C@@H](CO)O4)cc3)CC2)CC1 ZINC001205096406 1066428471 /nfs/dbraw/zinc/42/84/71/1066428471.db2.gz GYWYVSKGXFIXNX-IPMKNSEASA-N 1 1 500.003 2.101 20 0 KEADMO