smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc[n+](C(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=S)Nc2ccccc2F)cc1 ZINC000027097135 1066319933 /nfs/dbraw/zinc/31/99/33/1066319933.db2.gz PAUZATPTTKGZIK-UHFFFAOYSA-O 1 0 500.641 3.818 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=S)Nc1ccccc1F ZINC000027097156 1066319829 /nfs/dbraw/zinc/31/98/29/1066319829.db2.gz HGPSSBNEPMSPFD-UHFFFAOYSA-O 1 0 500.641 3.818 20 0 KHADRO CCc1cc[n+](C(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=S)Nc2ccc(F)cc2)cc1 ZINC000027192763 1066320349 /nfs/dbraw/zinc/32/03/49/1066320349.db2.gz NYNJUSXBAQUJDW-UHFFFAOYSA-O 1 0 500.641 3.818 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=S)Nc1ccc(F)cc1 ZINC000027192772 1066320107 /nfs/dbraw/zinc/32/01/07/1066320107.db2.gz CQDFWNFCMNOYNC-UHFFFAOYSA-O 1 0 500.641 3.818 20 0 KHADRO Cc1ccc[n+](C(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=S)Nc2ccc(C)c(F)c2)c1 ZINC000027292382 1066320167 /nfs/dbraw/zinc/32/01/67/1066320167.db2.gz PCWHHEKGNYICIY-UHFFFAOYSA-O 1 0 500.641 3.873 20 0 KHADRO Cc1cc[n+](C(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=S)Nc2ccc(C)c(F)c2)cc1 ZINC000027292393 1066320330 /nfs/dbraw/zinc/32/03/30/1066320330.db2.gz XNRINZFRDPARKT-UHFFFAOYSA-O 1 0 500.641 3.873 20 0 KHADRO CC(=O)NCCc1ccc(C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)[n+]2cccc(CO)c2)cc1 ZINC000027312452 1066320149 /nfs/dbraw/zinc/32/01/49/1066320149.db2.gz PFXXLNVKPBDABR-UHFFFAOYSA-O 1 0 501.003 3.988 20 0 KHADRO CCCCNC(=S)C(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)[n+]1ccc2c(c1)CCCC2 ZINC000027322601 1066320087 /nfs/dbraw/zinc/32/00/87/1066320087.db2.gz WTHUWQBCLQUIAQ-SFHVURJKSA-O 1 0 500.710 3.892 20 0 KHADRO CCCCNC(=S)C(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)[n+]1ccc2c(c1)CCCC2 ZINC000027322607 1066320312 /nfs/dbraw/zinc/32/03/12/1066320312.db2.gz WTHUWQBCLQUIAQ-GOSISDBHSA-O 1 0 500.710 3.892 20 0 KHADRO CCCCNC(=S)C(C(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC)[n+]1ccc2c(c1)CCCC2 ZINC000027322696 1066320197 /nfs/dbraw/zinc/32/01/97/1066320197.db2.gz HJNGMHCVTFEHOH-UHFFFAOYSA-O 1 0 500.710 3.894 20 0 KHADRO CCCCNC(=S)C(C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)[n+]1ccc2c(c1)CCCC2 ZINC000027322832 1066320135 /nfs/dbraw/zinc/32/01/35/1066320135.db2.gz GMLOZRYALPCAGS-UHFFFAOYSA-O 1 0 500.710 3.894 20 0 KHADRO C[NH2+][C@H](CNC(=O)N1CCC[C@@H]([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 ZINC000095641939 553706315 /nfs/dbraw/zinc/70/63/15/553706315.db2.gz NXWASIVXQMMPLM-HFGNEKBZSA-N 1 0 525.090 3.580 20 0 KHADRO Cc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)NCCCN1CC[NH+](C)CC1 ZINC000114766975 1066886518 /nfs/dbraw/zinc/88/65/18/1066886518.db2.gz PKQXLRYFPSZKDU-QFIPXVFZSA-N 1 0 540.137 3.943 20 0 KHADRO COCCCn1c(=O)c2c(-c3ccccc3Cl)csc2nc1SCC(=O)N1CCN(C)CC1 ZINC000514291037 1066328217 /nfs/dbraw/zinc/32/82/17/1066328217.db2.gz CHZWXAFBHQZGPK-UHFFFAOYSA-N 1 0 507.081 3.681 20 0 KHADRO CN(c1ccc(OCC(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000514291053 1066328680 /nfs/dbraw/zinc/32/86/80/1066328680.db2.gz BKNPGMITBCNFFA-NRFANRHFSA-N 1 0 503.646 3.888 20 0 KHADRO CN(c1ccc(OCC(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000514291059 1066328711 /nfs/dbraw/zinc/32/87/11/1066328711.db2.gz BKNPGMITBCNFFA-OAQYLSRUSA-N 1 0 503.646 3.888 20 0 KHADRO Cn1c(CCC(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000514291210 1066361131 /nfs/dbraw/zinc/36/11/31/1066361131.db2.gz AZNRSCXEEDJNJQ-AREMUKBSSA-N 1 0 523.703 3.634 20 0 KHADRO Cn1c(CCC(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000514291211 1066361015 /nfs/dbraw/zinc/36/10/15/1066361015.db2.gz AZNRSCXEEDJNJQ-SANMLTNESA-N 1 0 523.703 3.634 20 0 KHADRO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C ZINC000514291248 1066361569 /nfs/dbraw/zinc/36/15/69/1066361569.db2.gz CGJDDGPIFYRYQY-CYFREDJKSA-N 1 0 514.692 3.865 20 0 KHADRO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C ZINC000514291251 1066361631 /nfs/dbraw/zinc/36/16/31/1066361631.db2.gz CGJDDGPIFYRYQY-DVECYGJZSA-N 1 0 514.692 3.865 20 0 KHADRO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C ZINC000514291252 1066361495 /nfs/dbraw/zinc/36/14/95/1066361495.db2.gz CGJDDGPIFYRYQY-NTKDMRAZSA-N 1 0 514.692 3.865 20 0 KHADRO CC(C)[NH+](CCn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1)C(C)C ZINC000514291274 1066328150 /nfs/dbraw/zinc/32/81/50/1066328150.db2.gz DLABGTNUTZTOOY-NRFANRHFSA-N 1 0 539.702 3.574 20 0 KHADRO CC(C)[NH+](CCn1c(=O)c2ccccc2nc1S[C@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1)C(C)C ZINC000514291276 1066328242 /nfs/dbraw/zinc/32/82/42/1066328242.db2.gz DLABGTNUTZTOOY-OAQYLSRUSA-N 1 0 539.702 3.574 20 0 KHADRO CCCn1c(CCC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000514291715 1066363588 /nfs/dbraw/zinc/36/35/88/1066363588.db2.gz GAARLDRUTKNWIN-DEOSSOPVSA-N 1 0 529.707 3.956 20 0 KHADRO CCCn1c(CCC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000514291716 1066363699 /nfs/dbraw/zinc/36/36/99/1066363699.db2.gz GAARLDRUTKNWIN-XMMPIXPASA-N 1 0 529.707 3.956 20 0 KHADRO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)Cc1ccccc1 ZINC000514291739 1066364113 /nfs/dbraw/zinc/36/41/13/1066364113.db2.gz GXTPGUOAIHSROA-FQEVSTJZSA-N 1 0 587.378 3.901 20 0 KHADRO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)Cc1ccccc1 ZINC000514291740 1066364146 /nfs/dbraw/zinc/36/41/46/1066364146.db2.gz GXTPGUOAIHSROA-HXUWFJFHSA-N 1 0 587.378 3.901 20 0 KHADRO CCCCn1c(CCC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514291750 1066364051 /nfs/dbraw/zinc/36/40/51/1066364051.db2.gz HBKTZKQYPOHBOV-HSZRJFAPSA-N 1 0 515.680 3.566 20 0 KHADRO CCCCn1c(CCC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514291751 1066363861 /nfs/dbraw/zinc/36/38/61/1066363861.db2.gz HBKTZKQYPOHBOV-QHCPKHFHSA-N 1 0 515.680 3.566 20 0 KHADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)[NH+]2CCCC2)cc1 ZINC000514292151 1066365653 /nfs/dbraw/zinc/36/56/53/1066365653.db2.gz LXFLCTPGDDWTBY-FQEVSTJZSA-N 1 0 556.548 3.873 20 0 KHADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)[NH+]2CCCC2)cc1 ZINC000514292152 1066365710 /nfs/dbraw/zinc/36/57/10/1066365710.db2.gz LXFLCTPGDDWTBY-HXUWFJFHSA-N 1 0 556.548 3.873 20 0 KHADRO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000514292224 1066366061 /nfs/dbraw/zinc/36/60/61/1066366061.db2.gz IRFGPMYUBDTJQA-UHFFFAOYSA-N 1 0 500.665 3.572 20 0 KHADRO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000514292268 1066365971 /nfs/dbraw/zinc/36/59/71/1066365971.db2.gz JXYPEMKHTITUSX-UHFFFAOYSA-N 1 0 524.609 3.805 20 0 KHADRO CC(=O)Nc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)cc1 ZINC000514292269 1066366100 /nfs/dbraw/zinc/36/61/00/1066366100.db2.gz LCSWQLPAKWFACB-UHFFFAOYSA-N 1 0 513.689 3.978 20 0 KHADRO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccc(F)c1 ZINC000514292407 1066330321 /nfs/dbraw/zinc/33/03/21/1066330321.db2.gz LCKPUPWFPCIOME-FQEVSTJZSA-N 1 0 501.546 3.664 20 0 KHADRO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccc(F)c1 ZINC000514292415 1066330058 /nfs/dbraw/zinc/33/00/58/1066330058.db2.gz LCKPUPWFPCIOME-HXUWFJFHSA-N 1 0 501.546 3.664 20 0 KHADRO CCCCn1c2nc(CCC(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000514292725 1066333105 /nfs/dbraw/zinc/33/31/05/1066333105.db2.gz PPCAJJSMYSBNKB-FQEVSTJZSA-N 1 0 512.655 3.624 20 0 KHADRO CCCCn1c2nc(CCC(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000514292726 1066333159 /nfs/dbraw/zinc/33/31/59/1066333159.db2.gz PPCAJJSMYSBNKB-HXUWFJFHSA-N 1 0 512.655 3.624 20 0 KHADRO CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)n1 ZINC000514292983 1066332214 /nfs/dbraw/zinc/33/22/14/1066332214.db2.gz PUAKWFDITQPAFZ-UHFFFAOYSA-N 1 0 549.744 3.581 20 0 KHADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)[NH+]2CCCCC2)cc1 ZINC000514293163 1066330540 /nfs/dbraw/zinc/33/05/40/1066330540.db2.gz QQTVPDKABQPLSM-AREMUKBSSA-N 1 0 557.713 3.601 20 0 KHADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)[NH+]2CCCCC2)cc1 ZINC000514293164 1066330632 /nfs/dbraw/zinc/33/06/32/1066330632.db2.gz QQTVPDKABQPLSM-SANMLTNESA-N 1 0 557.713 3.601 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCCC1)n2C ZINC000514293241 1066330211 /nfs/dbraw/zinc/33/02/11/1066330211.db2.gz UGUNFDYHLWNZPQ-HHHXNRCGSA-N 1 0 555.745 3.888 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCCC1)n2C ZINC000514293242 1066330095 /nfs/dbraw/zinc/33/00/95/1066330095.db2.gz UGUNFDYHLWNZPQ-MHZLTWQESA-N 1 0 555.745 3.888 20 0 KHADRO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[NH+](C)C)c1 ZINC000514293322 1066337343 /nfs/dbraw/zinc/33/73/43/1066337343.db2.gz PHSNHZGNPMHJQK-NRFANRHFSA-N 1 0 513.582 3.534 20 0 KHADRO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[NH+](C)C)c1 ZINC000514293326 1066337515 /nfs/dbraw/zinc/33/75/15/1066337515.db2.gz PHSNHZGNPMHJQK-OAQYLSRUSA-N 1 0 513.582 3.534 20 0 KHADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[NH+]2CCCC2)cc1 ZINC000514293688 1066335915 /nfs/dbraw/zinc/33/59/15/1066335915.db2.gz VVIZDWLUYXOLRM-DEOSSOPVSA-N 1 0 506.068 3.703 20 0 KHADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[NH+]2CCCC2)cc1 ZINC000514293689 1066335733 /nfs/dbraw/zinc/33/57/33/1066335733.db2.gz VVIZDWLUYXOLRM-XMMPIXPASA-N 1 0 506.068 3.703 20 0 KHADRO CC1CC[NH+]([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2cccs2)CC1 ZINC000514294306 1066339719 /nfs/dbraw/zinc/33/97/19/1066339719.db2.gz ZXJIWERHYPGRFE-JOCHJYFZSA-N 1 0 533.716 3.509 20 0 KHADRO CC1CC[NH+]([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2cccs2)CC1 ZINC000514294307 1066339936 /nfs/dbraw/zinc/33/99/36/1066339936.db2.gz ZXJIWERHYPGRFE-QFIPXVFZSA-N 1 0 533.716 3.509 20 0 KHADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 ZINC000514295077 1066339869 /nfs/dbraw/zinc/33/98/69/1066339869.db2.gz ADNMSQLUOURWHR-UHFFFAOYSA-N 1 0 645.148 3.772 20 0 KHADRO CCCCCN(C(=O)CCC(=O)NC[C@@H](c1cccc(OC)c1)[NH+]1CCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514295137 1066339667 /nfs/dbraw/zinc/33/96/67/1066339667.db2.gz HDTVCWSVGOKTPM-DEOSSOPVSA-N 1 0 570.735 3.597 20 0 KHADRO CCCCCN(C(=O)CCC(=O)NC[C@H](c1cccc(OC)c1)[NH+]1CCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514295139 1066339614 /nfs/dbraw/zinc/33/96/14/1066339614.db2.gz HDTVCWSVGOKTPM-XMMPIXPASA-N 1 0 570.735 3.597 20 0 KHADRO CCCC[N@H+](C)CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000514295631 1066345610 /nfs/dbraw/zinc/34/56/10/1066345610.db2.gz CQPGJMGMSSPFLB-UHFFFAOYSA-N 1 0 534.082 3.999 20 0 KHADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3c(=O)[nH]c4ccccc4n13)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514297011 1066346729 /nfs/dbraw/zinc/34/67/29/1066346729.db2.gz MBYAAUPPHHAREJ-UHFFFAOYSA-N 1 0 540.671 3.699 20 0 KHADRO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)cc1 ZINC000514297359 1066349199 /nfs/dbraw/zinc/34/91/99/1066349199.db2.gz VLXKVVRRFAWZQU-RUZDIDTESA-N 1 0 518.079 3.897 20 0 KHADRO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)cc1 ZINC000514297364 1066349256 /nfs/dbraw/zinc/34/92/56/1066349256.db2.gz VLXKVVRRFAWZQU-VWLOTQADSA-N 1 0 518.079 3.897 20 0 KHADRO Cc1c(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(C)(C)[NH+]3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000514297892 1066350902 /nfs/dbraw/zinc/35/09/02/1066350902.db2.gz WLRBCJICBUEHBR-UHFFFAOYSA-N 1 0 539.702 3.588 20 0 KHADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)CC1 ZINC000514298032 1066350350 /nfs/dbraw/zinc/35/03/50/1066350350.db2.gz ZLSNVBVMDDDYSD-UHFFFAOYSA-N 1 0 631.755 3.519 20 0 KHADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1nn3c(nnc(C(C)(C)C)c3=O)s1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514298194 1066349150 /nfs/dbraw/zinc/34/91/50/1066349150.db2.gz WOKPGHIRYHBYCM-UHFFFAOYSA-N 1 0 564.759 3.972 20 0 KHADRO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000514298618 1066353929 /nfs/dbraw/zinc/35/39/29/1066353929.db2.gz CPRFHPRISZDMRC-UHFFFAOYSA-N 1 0 507.056 3.527 20 0 KHADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+]2CCCC2)cc1 ZINC000514299290 1066353954 /nfs/dbraw/zinc/35/39/54/1066353954.db2.gz JXLATHXBOOLJFG-HHHXNRCGSA-N 1 0 511.688 3.538 20 0 KHADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+]2CCCC2)cc1 ZINC000514299291 1066354164 /nfs/dbraw/zinc/35/41/64/1066354164.db2.gz JXLATHXBOOLJFG-MHZLTWQESA-N 1 0 511.688 3.538 20 0 KHADRO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+]2CCCC2)c1 ZINC000514299664 1066356784 /nfs/dbraw/zinc/35/67/84/1066356784.db2.gz MSPRQYFNSJMLOQ-HHHXNRCGSA-N 1 0 511.688 3.538 20 0 KHADRO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[NH+]2CCCC2)c1 ZINC000514299665 1066356967 /nfs/dbraw/zinc/35/69/67/1066356967.db2.gz MSPRQYFNSJMLOQ-MHZLTWQESA-N 1 0 511.688 3.538 20 0 KHADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1OC ZINC000514299715 1066357415 /nfs/dbraw/zinc/35/74/15/1066357415.db2.gz PDHNWHDWIBPHKO-JOCHJYFZSA-N 1 0 535.732 3.755 20 0 KHADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1OC ZINC000514299716 1066357337 /nfs/dbraw/zinc/35/73/37/1066357337.db2.gz PDHNWHDWIBPHKO-QFIPXVFZSA-N 1 0 535.732 3.755 20 0 KHADRO Cc1c(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c2)c(=O)n(-c2ccccc2)n1C ZINC000514299812 1066356378 /nfs/dbraw/zinc/35/63/78/1066356378.db2.gz JCJAYRPPQSWTPE-UHFFFAOYSA-N 1 0 539.702 3.633 20 0 KHADRO COc1ccc([C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)[NH+]2CCCCC2)cc1 ZINC000514300087 1066355403 /nfs/dbraw/zinc/35/54/03/1066355403.db2.gz SIIADAHNACHXGB-AREMUKBSSA-N 1 0 515.676 3.642 20 0 KHADRO COc1ccc([C@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)[NH+]2CCCCC2)cc1 ZINC000514300088 1066355619 /nfs/dbraw/zinc/35/56/19/1066355619.db2.gz SIIADAHNACHXGB-SANMLTNESA-N 1 0 515.676 3.642 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)c1 ZINC000514300102 1066355671 /nfs/dbraw/zinc/35/56/71/1066355671.db2.gz SUIXFKQWQPXEKQ-UHFFFAOYSA-N 1 0 588.756 3.648 20 0 KHADRO C[NH+](C)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514300370 1066370113 /nfs/dbraw/zinc/37/01/13/1066370113.db2.gz MLUSWCVTEPFRGY-UHFFFAOYSA-N 1 0 514.511 3.502 20 0 KHADRO CCCn1c2ccc(S(N)(=O)=O)cc2nc1CCC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000514300864 1066359678 /nfs/dbraw/zinc/35/96/78/1066359678.db2.gz TXOJTRJMYATFGJ-UHFFFAOYSA-N 1 0 519.671 3.524 20 0 KHADRO CC[NH+](CC)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1Cl ZINC000514300949 1066359181 /nfs/dbraw/zinc/35/91/81/1066359181.db2.gz UKULSEXNNCOJQM-HSZRJFAPSA-N 1 0 520.099 3.609 20 0 KHADRO CC[NH+](CC)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1Cl ZINC000514300950 1066359161 /nfs/dbraw/zinc/35/91/61/1066359161.db2.gz UKULSEXNNCOJQM-QHCPKHFHSA-N 1 0 520.099 3.609 20 0 KHADRO CCn1c(CCC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514301105 1066358563 /nfs/dbraw/zinc/35/85/63/1066358563.db2.gz WAKNRKRUBAZZLI-UHFFFAOYSA-N 1 0 575.735 3.507 20 0 KHADRO CC(=O)NCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)s1 ZINC000514301338 1066373077 /nfs/dbraw/zinc/37/30/77/1066373077.db2.gz ZKMKIFACCDVZET-UHFFFAOYSA-N 1 0 518.730 3.961 20 0 KHADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1 ZINC000514301853 1066372505 /nfs/dbraw/zinc/37/25/05/1066372505.db2.gz FAWAOSWNMWEDKO-HSZRJFAPSA-N 1 0 505.706 3.747 20 0 KHADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1 ZINC000514301854 1066372425 /nfs/dbraw/zinc/37/24/25/1066372425.db2.gz FAWAOSWNMWEDKO-QHCPKHFHSA-N 1 0 505.706 3.747 20 0 KHADRO CCCCn1c(CCC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514302709 1066366818 /nfs/dbraw/zinc/36/68/18/1066366818.db2.gz QUMBRPBCTZEPOQ-GDLZYMKVSA-N 1 0 597.782 3.752 20 0 KHADRO CCCCn1c(CCC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514302710 1066366784 /nfs/dbraw/zinc/36/67/84/1066366784.db2.gz QUMBRPBCTZEPOQ-LJAQVGFWSA-N 1 0 597.782 3.752 20 0 KHADRO C[NH+]1CCN(c2ccc(CNc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c43)cn2)CC1 ZINC000514302929 1066366870 /nfs/dbraw/zinc/36/68/70/1066366870.db2.gz HIOCWEGPLCNSFH-UHFFFAOYSA-N 1 0 515.687 3.949 20 0 KHADRO C[NH+](C)[C@H](CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)c1ccccc1 ZINC000514375039 1066378223 /nfs/dbraw/zinc/37/82/23/1066378223.db2.gz KHVUNPIJUFDPCS-AREMUKBSSA-N 1 0 598.795 3.592 20 0 KHADRO C[NH+](C)[C@@H](CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)c1ccccc1 ZINC000514375041 1066378122 /nfs/dbraw/zinc/37/81/22/1066378122.db2.gz KHVUNPIJUFDPCS-SANMLTNESA-N 1 0 598.795 3.592 20 0 KHADRO COC(=O)c1sc2nc(CSc3nc4sc5c(c4c(=O)n3CCC[NH+](C)C)CCCC5)[nH]c(=O)c2c1C ZINC000514375370 1066385144 /nfs/dbraw/zinc/38/51/44/1066385144.db2.gz PFRXAHQZTJHANT-UHFFFAOYSA-N 1 0 559.739 3.974 20 0 KHADRO COc1ccc([C@@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)[NH+]2CCCC2)cc1 ZINC000514377509 1066392258 /nfs/dbraw/zinc/39/22/58/1066392258.db2.gz YRMNUFQFKMPJHV-HHHXNRCGSA-N 1 0 553.729 3.642 20 0 KHADRO COc1ccc([C@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)[NH+]2CCCC2)cc1 ZINC000514377510 1066392291 /nfs/dbraw/zinc/39/22/91/1066392291.db2.gz YRMNUFQFKMPJHV-MHZLTWQESA-N 1 0 553.729 3.642 20 0 KHADRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CCCC4)c3)c(C)c2)CC1 ZINC000514378783 1066394331 /nfs/dbraw/zinc/39/43/31/1066394331.db2.gz XFXVVMRMXYQOGC-UHFFFAOYSA-N 1 0 500.665 3.619 20 0 KHADRO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1 ZINC000514378800 1066394518 /nfs/dbraw/zinc/39/45/18/1066394518.db2.gz XONQGARLQGGNJO-DEOSSOPVSA-N 1 0 517.717 3.941 20 0 KHADRO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)CC2)cc1 ZINC000514378801 1066394673 /nfs/dbraw/zinc/39/46/73/1066394673.db2.gz XONQGARLQGGNJO-XMMPIXPASA-N 1 0 517.717 3.941 20 0 KHADRO CCN(C(=O)CNc1ccccc1C[N@H+](C)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514380214 1066396702 /nfs/dbraw/zinc/39/67/02/1066396702.db2.gz JMGOLRKRYBRBOE-UHFFFAOYSA-N 1 0 518.662 3.809 20 0 KHADRO CCCn1c(CCC(=O)NCC2([NH+](C)C)CCCCC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380311 1066396446 /nfs/dbraw/zinc/39/64/46/1066396446.db2.gz HVGRPTSWSKOJLG-UHFFFAOYSA-N 1 0 503.713 3.544 20 0 KHADRO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)[nH]c(=O)c2c1C ZINC000514380339 1066396194 /nfs/dbraw/zinc/39/61/94/1066396194.db2.gz IBCKTJPUVJUACJ-KRWDZBQOSA-N 1 0 502.662 3.512 20 0 KHADRO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@H](c3ccccc3)[NH+](C)C)[nH]c(=O)c2c1C ZINC000514380341 1066396130 /nfs/dbraw/zinc/39/61/30/1066396130.db2.gz IBCKTJPUVJUACJ-QGZVFWFLSA-N 1 0 502.662 3.512 20 0 KHADRO CCCn1c(CCC(=O)NC[C@H](c2cccs2)[NH+](C)C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380575 1066374948 /nfs/dbraw/zinc/37/49/48/1066374948.db2.gz NHSGNZQWVHTQCO-JOCHJYFZSA-N 1 0 517.721 3.644 20 0 KHADRO CCCn1c(CCC(=O)NC[C@@H](c2cccs2)[NH+](C)C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380576 1066374803 /nfs/dbraw/zinc/37/48/03/1066374803.db2.gz NHSGNZQWVHTQCO-QFIPXVFZSA-N 1 0 517.721 3.644 20 0 KHADRO CCCn1c(CCC(=O)NC[C@H](c2ccccc2)[NH+](C)C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380791 1066374263 /nfs/dbraw/zinc/37/42/63/1066374263.db2.gz QLSPFEIEJAZPPB-RUZDIDTESA-N 1 0 511.692 3.583 20 0 KHADRO CCCn1c(CCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380792 1066374315 /nfs/dbraw/zinc/37/43/15/1066374315.db2.gz QLSPFEIEJAZPPB-VWLOTQADSA-N 1 0 511.692 3.583 20 0 KHADRO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 ZINC000514382014 1066447397 /nfs/dbraw/zinc/44/73/97/1066447397.db2.gz YQJKRVODOCNBNQ-UHFFFAOYSA-N 1 0 557.120 3.590 20 0 KHADRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 ZINC000514382115 1066446711 /nfs/dbraw/zinc/44/67/11/1066446711.db2.gz GVJZEYAPWGXLCY-FQEVSTJZSA-N 1 0 549.701 3.921 20 0 KHADRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 ZINC000514382116 1066447363 /nfs/dbraw/zinc/44/73/63/1066447363.db2.gz GVJZEYAPWGXLCY-HXUWFJFHSA-N 1 0 549.701 3.921 20 0 KHADRO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000514382132 1066447384 /nfs/dbraw/zinc/44/73/84/1066447384.db2.gz HHMWTIPRODGSGX-UHFFFAOYSA-N 1 0 509.047 3.579 20 0 KHADRO C[NH+]1CCC2(CC1)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1O2 ZINC000514382502 1066399396 /nfs/dbraw/zinc/39/93/96/1066399396.db2.gz NKEYKRFDBVQYCB-IBGZPJMESA-N 1 0 531.984 3.742 20 0 KHADRO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1O2 ZINC000514382503 1066403734 /nfs/dbraw/zinc/40/37/34/1066403734.db2.gz NKEYKRFDBVQYCB-LJQANCHMSA-N 1 0 531.984 3.742 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C2CCN(C(=O)CSc3ncnc4ccccc43)CC2)c1 ZINC000514382575 1066404657 /nfs/dbraw/zinc/40/46/57/1066404657.db2.gz QISZUBXRXZTRDC-UHFFFAOYSA-N 1 0 653.875 3.772 20 0 KHADRO O=S(=O)(c1cccc(-c2nnc(SCC[NH+]3CCCCC3)n2C2CCCC2)c1)N1CCOCC1 ZINC000514382887 1066402150 /nfs/dbraw/zinc/40/21/50/1066402150.db2.gz BLHNFDKQBKRVLM-UHFFFAOYSA-N 1 0 505.710 3.659 20 0 KHADRO C[NH+](C)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1 ZINC000514383111 1066400001 /nfs/dbraw/zinc/40/00/01/1066400001.db2.gz GKEVYMDJSWHVMA-UHFFFAOYSA-N 1 0 573.351 3.990 20 0 KHADRO COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cc1OC ZINC000514383137 1066399931 /nfs/dbraw/zinc/39/99/31/1066399931.db2.gz CPGFNLABODNSGT-FQEVSTJZSA-N 1 0 501.649 3.521 20 0 KHADRO COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)cc1OC ZINC000514383140 1066399893 /nfs/dbraw/zinc/39/98/93/1066399893.db2.gz CPGFNLABODNSGT-HXUWFJFHSA-N 1 0 501.649 3.521 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)c1 ZINC000514383263 1066399272 /nfs/dbraw/zinc/39/92/72/1066399272.db2.gz FQUKPXJQHAMKBW-UHFFFAOYSA-N 1 0 590.797 3.811 20 0 KHADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sc3cccc(F)c3c2COC)CC1 ZINC000514383457 1066409216 /nfs/dbraw/zinc/40/92/16/1066409216.db2.gz JNLUWXYRJOTLAH-UHFFFAOYSA-N 1 0 576.716 3.602 20 0 KHADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sc(-c3cccs3)nc2C)CC1 ZINC000514383565 1066409207 /nfs/dbraw/zinc/40/92/07/1066409207.db2.gz LFRXUUYYEXMRFI-UHFFFAOYSA-N 1 0 561.755 3.595 20 0 KHADRO CC(=O)NCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)cc1 ZINC000514384687 1066412217 /nfs/dbraw/zinc/41/22/17/1066412217.db2.gz SKZNAYQVKCYALI-UHFFFAOYSA-N 1 0 512.701 3.900 20 0 KHADRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)C1 ZINC000514385869 1066415588 /nfs/dbraw/zinc/41/55/88/1066415588.db2.gz XNJXFPZRYSXJGP-NRFANRHFSA-N 1 0 501.056 3.548 20 0 KHADRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)C1 ZINC000514385870 1066415561 /nfs/dbraw/zinc/41/55/61/1066415561.db2.gz XNJXFPZRYSXJGP-OAQYLSRUSA-N 1 0 501.056 3.548 20 0 KHADRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)C1 ZINC000514386068 1066415765 /nfs/dbraw/zinc/41/57/65/1066415765.db2.gz BRZUIMWFMJEYAP-NRFANRHFSA-N 1 0 545.507 3.657 20 0 KHADRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)C1 ZINC000514386069 1066415634 /nfs/dbraw/zinc/41/56/34/1066415634.db2.gz BRZUIMWFMJEYAP-OAQYLSRUSA-N 1 0 545.507 3.657 20 0 KHADRO COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC[NH+](C(C)C)C(C)C)cc1S(=O)(=O)N(C)C ZINC000514386368 1066414327 /nfs/dbraw/zinc/41/43/27/1066414327.db2.gz MIKPVPWCXUDTHS-UHFFFAOYSA-N 1 0 575.757 3.505 20 0 KHADRO COc1cc(CNC(=O)CSc2nc3ccccc3c(=O)n2CC[NH+](C(C)C)C(C)C)cc(OC)c1OC ZINC000514386408 1066423596 /nfs/dbraw/zinc/42/35/96/1066423596.db2.gz OAJGXKFIVQXPLT-UHFFFAOYSA-N 1 0 542.702 3.950 20 0 KHADRO CCc1ccccc1NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1CC[NH+](C(C)C)C(C)C ZINC000514386621 1066422066 /nfs/dbraw/zinc/42/20/66/1066422066.db2.gz VUQATKXVTPTXJJ-UHFFFAOYSA-N 1 0 523.703 3.925 20 0 KHADRO CCN1CCc2c(sc3nc(SCC(=O)NC4CC[NH+](CC)CC4)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000514386691 1066421453 /nfs/dbraw/zinc/42/14/53/1066421453.db2.gz YOAQPJJMZWMWBB-UHFFFAOYSA-N 1 0 541.743 3.526 20 0 KHADRO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514387649 1066427960 /nfs/dbraw/zinc/42/79/60/1066427960.db2.gz HJVJZXKHHNZQPS-UHFFFAOYSA-N 1 0 548.105 3.683 20 0 KHADRO Cn1c(CCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000514387998 1066425929 /nfs/dbraw/zinc/42/59/29/1066425929.db2.gz LEGKJDYWVHCMDT-UHFFFAOYSA-N 1 0 537.730 3.983 20 0 KHADRO O=C(CC[NH+]1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000514388162 1066425341 /nfs/dbraw/zinc/42/53/41/1066425341.db2.gz VRBCSLOFHYCVMR-UHFFFAOYSA-N 1 0 534.686 3.549 20 0 KHADRO CC(C)n1ncc2c1nc(-c1ccc3c(c1)OCCO3)cc2C(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000514388170 1066425364 /nfs/dbraw/zinc/42/53/64/1066425364.db2.gz PUNYTVACAQIQQD-UHFFFAOYSA-N 1 0 527.629 3.527 20 0 KHADRO COc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)NC1CCCC1 ZINC000514388309 1066424661 /nfs/dbraw/zinc/42/46/61/1066424661.db2.gz NSZVKYBFXVTBEW-UHFFFAOYSA-N 1 0 506.068 3.964 20 0 KHADRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514388317 1066424729 /nfs/dbraw/zinc/42/47/29/1066424729.db2.gz OEJLJMUSIYCEOV-UHFFFAOYSA-N 1 0 526.522 3.824 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCc2nc(-c3cccs3)no2)c1 ZINC000514388821 1066431533 /nfs/dbraw/zinc/43/15/33/1066431533.db2.gz SDAQDIJBRYMXOS-UHFFFAOYSA-N 1 0 546.719 3.542 20 0 KHADRO CC[NH+](CC)Cc1ccccc1CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C ZINC000514390193 1066436197 /nfs/dbraw/zinc/43/61/97/1066436197.db2.gz AXXAKFVBXCULAL-UHFFFAOYSA-N 1 0 525.719 3.839 20 0 KHADRO CC[NH+](CC)Cc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 ZINC000514390297 1066435607 /nfs/dbraw/zinc/43/56/07/1066435607.db2.gz FIYWZPAIFVEFMI-UHFFFAOYSA-N 1 0 525.719 3.839 20 0 KHADRO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 ZINC000514390387 1066442151 /nfs/dbraw/zinc/44/21/51/1066442151.db2.gz IKGOTNMIMLTCMX-UHFFFAOYSA-N 1 0 565.372 3.851 20 0 KHADRO CC(C)[NH+](CCn1c(SCC(=O)N(CCC(N)=O)c2ccc(F)cc2)nc2ccccc2c1=O)C(C)C ZINC000514390583 1066441958 /nfs/dbraw/zinc/44/19/58/1066441958.db2.gz PNBHPDFYXRKNNL-UHFFFAOYSA-N 1 0 527.666 3.655 20 0 KHADRO Cc1c(NC(=O)[C@@H](C)SCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000514390650 1066441371 /nfs/dbraw/zinc/44/13/71/1066441371.db2.gz RXDFOMILEFUXPR-JOCHJYFZSA-N 1 0 535.714 3.847 20 0 KHADRO Cc1c(NC(=O)[C@H](C)SCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000514390651 1066441292 /nfs/dbraw/zinc/44/12/92/1066441292.db2.gz RXDFOMILEFUXPR-QFIPXVFZSA-N 1 0 535.714 3.847 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC1CC[NH+](Cc3ccc(Cl)cc3)CC1)n2C ZINC000514390721 1066440778 /nfs/dbraw/zinc/44/07/78/1066440778.db2.gz ATJRQTPFEOPEIH-UHFFFAOYSA-N 1 0 546.137 3.971 20 0 KHADRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000514390930 1066440053 /nfs/dbraw/zinc/44/00/53/1066440053.db2.gz CDHFCHMJVZGFDT-UHFFFAOYSA-N 1 0 529.571 3.690 20 0 KHADRO COc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000514391067 1066438724 /nfs/dbraw/zinc/43/87/24/1066438724.db2.gz YTUWHBKSEDZEAI-UHFFFAOYSA-N 1 0 525.593 3.847 20 0 KHADRO O=C(CC[NH+]1CCN(CCCc2nc(-c3cccs3)no2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000514391127 1066442830 /nfs/dbraw/zinc/44/28/30/1066442830.db2.gz GWZXTZUSWLKZHX-UHFFFAOYSA-N 1 0 508.648 3.504 20 0 KHADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC1CC[NH+](Cc3ccccc3)CC1)n2CC ZINC000514391135 1066443503 /nfs/dbraw/zinc/44/35/03/1066443503.db2.gz HJEBWZFZOVQBPM-UHFFFAOYSA-N 1 0 525.719 3.800 20 0 KHADRO O=C(CC[NH+]1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514391269 1066442775 /nfs/dbraw/zinc/44/27/75/1066442775.db2.gz FSAAENPVQAJBKG-UHFFFAOYSA-N 1 0 555.528 3.803 20 0 KHADRO COc1ccc([C@H](CNC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)[NH+]2CCCCC2)cc1 ZINC000514391613 1066444127 /nfs/dbraw/zinc/44/41/27/1066444127.db2.gz NKSUCVIITIVTMP-DEOSSOPVSA-N 1 0 508.619 3.546 20 0 KHADRO COc1ccc([C@@H](CNC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)[NH+]2CCCCC2)cc1 ZINC000514391616 1066444183 /nfs/dbraw/zinc/44/41/83/1066444183.db2.gz NKSUCVIITIVTMP-XMMPIXPASA-N 1 0 508.619 3.546 20 0 KHADRO COc1ccc(NC(=O)CC[NH+]2CCN(CCOc3ccccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391692 1066443537 /nfs/dbraw/zinc/44/35/37/1066443537.db2.gz MZTRJYNJDRYTDI-UHFFFAOYSA-N 1 0 565.136 3.548 20 0 KHADRO O=C(CC[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514392145 1066445489 /nfs/dbraw/zinc/44/54/89/1066445489.db2.gz RICUWUXRHUQJKO-IBGZPJMESA-N 1 0 519.067 3.804 20 0 KHADRO O=C(CC[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000514392148 1066445546 /nfs/dbraw/zinc/44/55/46/1066445546.db2.gz RICUWUXRHUQJKO-LJQANCHMSA-N 1 0 519.067 3.804 20 0 KHADRO COc1cc(OC)c(OC)cc1CNC(=O)CSc1nc2ccccc2c(=O)n1CC[NH+](C(C)C)C(C)C ZINC000514392494 1066468178 /nfs/dbraw/zinc/46/81/78/1066468178.db2.gz XYMHOLGNGSCHOT-UHFFFAOYSA-N 1 0 542.702 3.950 20 0 KHADRO COc1ccc(NC(=O)CC[NH+]2CCC(c3ccc(O)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514394152 1066470116 /nfs/dbraw/zinc/47/01/16/1066470116.db2.gz RHHSMNYJQNNRPJ-UHFFFAOYSA-N 1 0 501.649 3.784 20 0 KHADRO C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000514395561 1066480707 /nfs/dbraw/zinc/48/07/07/1066480707.db2.gz NIMIOZQSOAFISP-FQEVSTJZSA-N 1 0 524.666 3.504 20 0 KHADRO C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000514395562 1066480747 /nfs/dbraw/zinc/48/07/47/1066480747.db2.gz NIMIOZQSOAFISP-HXUWFJFHSA-N 1 0 524.666 3.504 20 0 KHADRO CC(C)[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 ZINC000514401032 1066451021 /nfs/dbraw/zinc/45/10/21/1066451021.db2.gz JOIPMNIZQFXZEE-UHFFFAOYSA-N 1 0 551.345 3.601 20 0 KHADRO O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000514401109 1066450894 /nfs/dbraw/zinc/45/08/94/1066450894.db2.gz MLYMXEWKJLGVFG-UHFFFAOYSA-N 1 0 551.345 3.605 20 0 KHADRO COCCCn1c(S[C@H](C)C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)c(OC)c1 ZINC000514402020 1066453801 /nfs/dbraw/zinc/45/38/01/1066453801.db2.gz JKSSDNFDLSKBRK-NFBKMPQASA-N 1 0 539.702 3.870 20 0 KHADRO COCCCn1c(S[C@@H](C)C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)c(OC)c1 ZINC000514402021 1066453690 /nfs/dbraw/zinc/45/36/90/1066453690.db2.gz JKSSDNFDLSKBRK-NZQKXSOJSA-N 1 0 539.702 3.870 20 0 KHADRO COCCCn1c(S[C@H](C)C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)c(OC)c1 ZINC000514402022 1066453616 /nfs/dbraw/zinc/45/36/16/1066453616.db2.gz JKSSDNFDLSKBRK-OFNKIYASSA-N 1 0 539.702 3.870 20 0 KHADRO COCCCn1c(S[C@@H](C)C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccc(OC)c(OC)c1 ZINC000514402023 1066453726 /nfs/dbraw/zinc/45/37/26/1066453726.db2.gz JKSSDNFDLSKBRK-REWPJTCUSA-N 1 0 539.702 3.870 20 0 KHADRO CCCn1c(CCC(=O)NCC(C)(C)[NH+]2CCCCC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514402667 1066459336 /nfs/dbraw/zinc/45/93/36/1066459336.db2.gz KFFGHILLUIUAPI-UHFFFAOYSA-N 1 0 503.713 3.544 20 0 KHADRO CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000514403017 1066457451 /nfs/dbraw/zinc/45/74/51/1066457451.db2.gz OWJIIRNCXFITEB-UHFFFAOYSA-N 1 0 591.752 3.910 20 0 KHADRO CC[NH+]1CCN(c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000514403573 1066463793 /nfs/dbraw/zinc/46/37/93/1066463793.db2.gz NPELRSSODZTOOT-UHFFFAOYSA-N 1 0 524.609 3.887 20 0 KHADRO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c(C)c2)CC1 ZINC000514403745 1066463771 /nfs/dbraw/zinc/46/37/71/1066463771.db2.gz PBPGNDKOUGSTJJ-UHFFFAOYSA-N 1 0 510.704 3.665 20 0 KHADRO CCCCCN(C(=O)CCC(=O)NCc1ccccc1C[NH+](CC)CC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514404333 1066461217 /nfs/dbraw/zinc/46/12/17/1066461217.db2.gz CBSQDKSOOQDWAE-UHFFFAOYSA-N 1 0 542.725 3.793 20 0 KHADRO Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3 ZINC000514404754 1066484122 /nfs/dbraw/zinc/48/41/22/1066484122.db2.gz LPMMUMODGOXYRN-INIZCTEOSA-N 1 0 502.710 3.758 20 0 KHADRO Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3 ZINC000514404755 1066484058 /nfs/dbraw/zinc/48/40/58/1066484058.db2.gz LPMMUMODGOXYRN-MRXNPFEDSA-N 1 0 502.710 3.758 20 0 KHADRO CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H]3CC4(CC[NH+](C)CC4)Oc4ccccc43)cc2)cc1 ZINC000514405739 1066486107 /nfs/dbraw/zinc/48/61/07/1066486107.db2.gz YWSLHLMQHGPUBS-MUUNZHRXSA-N 1 0 592.718 3.953 20 0 KHADRO CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H]3CC4(CC[NH+](C)CC4)Oc4ccccc43)cc2)cc1 ZINC000514405742 1066486023 /nfs/dbraw/zinc/48/60/23/1066486023.db2.gz YWSLHLMQHGPUBS-NDEPHWFRSA-N 1 0 592.718 3.953 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)C(=S)NCC(F)(F)F ZINC000725759479 1066858901 /nfs/dbraw/zinc/85/89/01/1066858901.db2.gz CTOOTSOEJXVXLR-UHFFFAOYSA-O 1 0 500.588 3.612 20 0 KHADRO CCc1cc[n+](C(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C(=S)NCC(F)(F)F)cc1 ZINC000725760176 1066859630 /nfs/dbraw/zinc/85/96/30/1066859630.db2.gz LFLJFNBBEUPVEL-AWEZNQCLSA-O 1 0 500.588 3.610 20 0 KHADRO CCc1cc[n+](C(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)C(=S)NCC(F)(F)F)cc1 ZINC000725760178 1066859639 /nfs/dbraw/zinc/85/96/39/1066859639.db2.gz LFLJFNBBEUPVEL-CQSZACIVSA-O 1 0 500.588 3.610 20 0 KHADRO CCc1cc[n+](C(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C(=S)NCC(F)(F)F)cc1 ZINC000725760563 1066859644 /nfs/dbraw/zinc/85/96/44/1066859644.db2.gz QWNJVXLGBSLMGO-UHFFFAOYSA-O 1 0 500.588 3.612 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)C(=S)NCC(F)(F)F ZINC000725760769 1066859616 /nfs/dbraw/zinc/85/96/16/1066859616.db2.gz SZSRJUHDRYWDET-AWEZNQCLSA-O 1 0 500.588 3.610 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)C(=S)NCC(F)(F)F ZINC000725760771 1066859491 /nfs/dbraw/zinc/85/94/91/1066859491.db2.gz SZSRJUHDRYWDET-CQSZACIVSA-O 1 0 500.588 3.610 20 0 KHADRO CCc1cccc[n+]1C(C(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC)C(=S)NCC(F)(F)F ZINC000725760897 1066859536 /nfs/dbraw/zinc/85/95/36/1066859536.db2.gz LSSVHZRXXYFQRH-UHFFFAOYSA-O 1 0 500.588 3.612 20 0 KHADRO CCc1cc[n+](C(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C(=S)NCC(F)(F)F)cc1 ZINC000725761586 1066859588 /nfs/dbraw/zinc/85/95/88/1066859588.db2.gz SUZLCPUVPSVFHM-UHFFFAOYSA-O 1 0 500.588 3.612 20 0 KHADRO CCOC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccc(OC)c(F)c2)[n+]2cccc(CO)c2)c1C ZINC000726574475 1066859621 /nfs/dbraw/zinc/85/96/21/1066859621.db2.gz BSBRCRBRNPLDRC-UHFFFAOYSA-O 1 0 500.572 3.906 20 0 KHADRO CS(=O)(=O)N1CCCc2cc(C(=O)C(C(=S)NCCc3cccs3)[n+]3ccccc3)ccc21 ZINC000727813399 1066509877 /nfs/dbraw/zinc/50/98/77/1066509877.db2.gz KFNLZMFFVHKMRK-UHFFFAOYSA-O 1 0 500.691 3.791 20 0 KHADRO C[C@H]1Cc2cc(C(=O)C(C(=S)NCCc3cccs3)[n+]3ccccc3)ccc2N1S(C)(=O)=O ZINC000727813809 1066510673 /nfs/dbraw/zinc/51/06/73/1066510673.db2.gz NIKBHEZPFXCXPF-KRWDZBQOSA-O 1 0 500.691 3.790 20 0 KHADRO C[C@@H]1Cc2cc(C(=O)C(C(=S)NCCc3cccs3)[n+]3ccccc3)ccc2N1S(C)(=O)=O ZINC000727813812 1066510665 /nfs/dbraw/zinc/51/06/65/1066510665.db2.gz NIKBHEZPFXCXPF-QGZVFWFLSA-O 1 0 500.691 3.790 20 0 KHADRO CCS(=O)(=O)N1CCc2cc(C(=O)C(C(=S)NCCc3cccs3)[n+]3ccccc3)ccc21 ZINC000727814814 1066510742 /nfs/dbraw/zinc/51/07/42/1066510742.db2.gz QRFYZQZZKMAQBR-UHFFFAOYSA-O 1 0 500.691 3.791 20 0 KHADRO CN(C)c1cc[n+](C(C(=O)c2ccc3c(c2)OCO3)C(=S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000920397437 1066500976 /nfs/dbraw/zinc/50/09/76/1066500976.db2.gz UYJDYBDAUDVLGW-UHFFFAOYSA-O 1 0 500.503 3.893 20 0 KHADRO CC(C)(C)OC(=O)NC(C)(C)[C@@H]([NH2+]Cc1ccccc1)C(=O)Nc1cnc(-n2nccn2)c(Cl)c1 ZINC001146575228 1066516028 /nfs/dbraw/zinc/51/60/28/1066516028.db2.gz ZVJBGTUFWFGQDX-IBGZPJMESA-N 1 0 500.003 3.716 20 0 KHADRO CC(C)(C)OC(=O)NC(C)(C)[C@H]([NH2+]Cc1ccccc1)C(=O)Nc1cnc(-n2nccn2)c(Cl)c1 ZINC001146575232 1066516128 /nfs/dbraw/zinc/51/61/28/1066516128.db2.gz ZVJBGTUFWFGQDX-LJQANCHMSA-N 1 0 500.003 3.716 20 0 KHADRO Cc1cn(-c2ccc(-n3ccc4c3ncnc4N3CCC([NH3+])(Cc4ccc(Cl)cc4)CC3)nn2)cn1 ZINC001159554302 1066861491 /nfs/dbraw/zinc/86/14/91/1066861491.db2.gz GYBOBUDXOROQCT-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO Cn1c(=O)ccc2ccc(-n3ccc4c3ncnc4N3CCC([NH3+])(Cc4ccc(Cl)cc4)CC3)nc21 ZINC001159554370 1066861573 /nfs/dbraw/zinc/86/15/73/1066861573.db2.gz IQVRGHWMOXMLHB-UHFFFAOYSA-N 1 0 500.006 3.861 20 0 KHADRO CCNC(=O)c1cccnc1NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601147 1066861405 /nfs/dbraw/zinc/86/14/05/1066861405.db2.gz IAFHLNBRGSLJGT-IGKIAQTJSA-N 1 0 500.599 3.664 20 0 KHADRO CCNC(=O)c1cccnc1NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601148 1066861656 /nfs/dbraw/zinc/86/16/56/1066861656.db2.gz IAFHLNBRGSLJGT-RPLLCQBOSA-N 1 0 500.599 3.664 20 0 KHADRO CN(C)C(=O)c1ccc(NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001160601483 1066861553 /nfs/dbraw/zinc/86/15/53/1066861553.db2.gz RDPVMQMYECIAMM-CUBQBAPOSA-N 1 0 500.599 3.616 20 0 KHADRO CN(C)C(=O)c1ccc(NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001160601484 1066861511 /nfs/dbraw/zinc/86/15/11/1066861511.db2.gz RDPVMQMYECIAMM-RBJSKKJNSA-N 1 0 500.599 3.616 20 0 KHADRO CCNC(=O)c1ccc(NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001160601508 1066861680 /nfs/dbraw/zinc/86/16/80/1066861680.db2.gz RLIAZQUJUWXVOP-CUBQBAPOSA-N 1 0 500.599 3.664 20 0 KHADRO CCNC(=O)c1ccc(NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001160601509 1066861536 /nfs/dbraw/zinc/86/15/36/1066861536.db2.gz RLIAZQUJUWXVOP-RBJSKKJNSA-N 1 0 500.599 3.664 20 0 KHADRO [NH3+]C1(C(=O)NCc2ccccc2)CCN(c2nc(-c3ccccn3)c(-c3ccccn3)nc2Cl)CC1 ZINC001161529030 1066861717 /nfs/dbraw/zinc/86/17/17/1066861717.db2.gz COCORQDNPCFNCH-UHFFFAOYSA-N 1 0 500.006 3.868 20 0 KHADRO CC(=O)N[C@@H](CCCC[NH2+]C1CC(C)(C)N(O)C(C)(C)C1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC001169988423 1066513105 /nfs/dbraw/zinc/51/31/05/1066513105.db2.gz UTUYUGAJCYPGLK-QFIPXVFZSA-N 1 0 500.640 3.715 20 0 KHADRO CCOC(COc1cc(Cl)nnc1N(CC[NH3+])c1nc2ccc(C)cc2n2c(C)cnc12)OCC ZINC001170148571 1066512968 /nfs/dbraw/zinc/51/29/68/1066512968.db2.gz BBEWDJZDKSUHSD-UHFFFAOYSA-N 1 0 500.003 3.817 20 0 KHADRO Cc1nc(-n2ccnc2)cc(-n2ccc3c2ncnc3N2CCC([NH3+])(Cc3ccc(Cl)cc3)CC2)n1 ZINC001170637130 1066513836 /nfs/dbraw/zinc/51/38/36/1066513836.db2.gz BUGKFAAHBAAJRZ-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO Cc1nccn1-c1ccc(-n2ccc3c2ncnc3N2CCC([NH3+])(Cc3ccc(Cl)cc3)CC2)nn1 ZINC001170637509 1066513886 /nfs/dbraw/zinc/51/38/86/1066513886.db2.gz JXJVNMASPJPPGT-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO Cc1nccn1-c1cncc(-n2ccc3c2ncnc3N2CCC([NH3+])(Cc3ccc(Cl)cc3)CC2)n1 ZINC001170637847 1066513878 /nfs/dbraw/zinc/51/38/78/1066513878.db2.gz LEEMSSBNUYOHSY-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO Cc1cn(-c2cc(-n3ccc4c3ncnc4N3CCC([NH3+])(Cc4ccc(Cl)cc4)CC3)ncn2)cn1 ZINC001170637913 1066513580 /nfs/dbraw/zinc/51/35/80/1066513580.db2.gz NQWJZIYDZOIYJN-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO Cn1c(=O)cnc2ccc(-n3ccc4c3ncnc4N3CCC([NH3+])(Cc4ccc(Cl)cc4)CC3)cc21 ZINC001170637984 1066513810 /nfs/dbraw/zinc/51/38/10/1066513810.db2.gz ORPZVQUFLIKKCZ-UHFFFAOYSA-N 1 0 500.006 3.861 20 0 KHADRO Cc1nccn1-c1cc(-n2ccc3c2ncnc3N2CCC([NH3+])(Cc3ccc(Cl)cc3)CC2)ncn1 ZINC001170638415 1066513828 /nfs/dbraw/zinc/51/38/28/1066513828.db2.gz SXHAUWVKNJRYGC-UHFFFAOYSA-N 1 0 500.010 3.898 20 0 KHADRO [NH3+][C@@H]1CCCN([C@@H](C(=O)Nc2ncnc3c2ncn3Cc2c(F)cccc2Cl)c2ccsc2)C1 ZINC001218610706 1066862393 /nfs/dbraw/zinc/86/23/93/1066862393.db2.gz PQJQVPNFKFHSOR-FOIQADDNSA-N 1 0 500.003 3.832 20 0 KHADRO [NH3+][C@H]1CCCN([C@@H](C(=O)Nc2ncnc3c2ncn3Cc2c(F)cccc2Cl)c2ccsc2)C1 ZINC001218610707 1066862435 /nfs/dbraw/zinc/86/24/35/1066862435.db2.gz PQJQVPNFKFHSOR-MGPUTAFESA-N 1 0 500.003 3.832 20 0 KHADRO [NH3+][C@@H]1CCCN([C@H](C(=O)Nc2ncnc3c2ncn3Cc2c(F)cccc2Cl)c2ccsc2)C1 ZINC001218610708 1066862254 /nfs/dbraw/zinc/86/22/54/1066862254.db2.gz PQJQVPNFKFHSOR-QRWLVFNGSA-N 1 0 500.003 3.832 20 0 KHADRO [NH3+][C@H]1CCCN([C@H](C(=O)Nc2ncnc3c2ncn3Cc2c(F)cccc2Cl)c2ccsc2)C1 ZINC001218610709 1066862428 /nfs/dbraw/zinc/86/24/28/1066862428.db2.gz PQJQVPNFKFHSOR-YWZLYKJASA-N 1 0 500.003 3.832 20 0 KHADRO O=C(Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl)[C@H](c1ccsc1)N1CCC[NH2+]CC1 ZINC001218612024 1066862424 /nfs/dbraw/zinc/86/24/24/1066862424.db2.gz XRSDPPBCXYTEFR-FQEVSTJZSA-N 1 0 500.003 3.704 20 0 KHADRO O=C(Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl)[C@@H](c1ccsc1)N1CCC[NH2+]CC1 ZINC001218612025 1066862317 /nfs/dbraw/zinc/86/23/17/1066862317.db2.gz XRSDPPBCXYTEFR-HXUWFJFHSA-N 1 0 500.003 3.704 20 0 KHADRO C[C@@H](Oc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738546 1066862400 /nfs/dbraw/zinc/86/24/00/1066862400.db2.gz CNWRXVOOOFPIES-LFQQERRSSA-N 1 0 500.595 3.991 20 0 KHADRO C[C@H](Oc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738547 1066862329 /nfs/dbraw/zinc/86/23/29/1066862329.db2.gz CNWRXVOOOFPIES-MSNNWPJDSA-N 1 0 500.595 3.991 20 0 KHADRO C[C@@H](Oc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738548 1066862467 /nfs/dbraw/zinc/86/24/67/1066862467.db2.gz CNWRXVOOOFPIES-OBBJCRILSA-N 1 0 500.595 3.991 20 0 KHADRO C[C@H](Oc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738549 1066862354 /nfs/dbraw/zinc/86/23/54/1066862354.db2.gz CNWRXVOOOFPIES-XRQHJSPUSA-N 1 0 500.595 3.991 20 0 KHADRO Cc1ccc([C@@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220738568 1066862364 /nfs/dbraw/zinc/86/23/64/1066862364.db2.gz CUJSWVHIUPVCMH-BOSLPAGOSA-N 1 0 500.595 3.565 20 0 KHADRO Cc1ccc([C@@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220738569 1066862436 /nfs/dbraw/zinc/86/24/36/1066862436.db2.gz CUJSWVHIUPVCMH-BUAQGSAMSA-N 1 0 500.595 3.565 20 0 KHADRO Cc1ccccc1[C@@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738658 1066862462 /nfs/dbraw/zinc/86/24/62/1066862462.db2.gz FQLBCRNNGBHSFB-BOSLPAGOSA-N 1 0 500.595 3.565 20 0 KHADRO Cc1ccccc1[C@@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738659 1066862378 /nfs/dbraw/zinc/86/23/78/1066862378.db2.gz FQLBCRNNGBHSFB-BUAQGSAMSA-N 1 0 500.595 3.565 20 0 KHADRO Cc1ccccc1[C@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738660 1066862733 /nfs/dbraw/zinc/86/27/33/1066862733.db2.gz FQLBCRNNGBHSFB-MDZVADFISA-N 1 0 500.595 3.565 20 0 KHADRO Cc1ccccc1[C@H](O)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738661 1066863035 /nfs/dbraw/zinc/86/30/35/1066863035.db2.gz FQLBCRNNGBHSFB-RWPDHJIBSA-N 1 0 500.595 3.565 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)COCc1ccccc1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738890 1066863073 /nfs/dbraw/zinc/86/30/73/1066863073.db2.gz JYKKJLIMXZEXDL-FREGXXQWSA-N 1 0 500.595 3.740 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)COCc1ccccc1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738891 1066862959 /nfs/dbraw/zinc/86/29/59/1066862959.db2.gz JYKKJLIMXZEXDL-YZNIXAGQSA-N 1 0 500.595 3.740 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)C[C@H](O)c1ccccc1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738926 1066863026 /nfs/dbraw/zinc/86/30/26/1066863026.db2.gz KNAUAGPHUMWUNB-BRWNIOCJSA-N 1 0 500.595 3.647 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)C[C@H](O)c1ccccc1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738927 1066862843 /nfs/dbraw/zinc/86/28/43/1066862843.db2.gz KNAUAGPHUMWUNB-JCGRVDTESA-N 1 0 500.595 3.647 20 0 KHADRO CO[C@H](C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220739316 1066862935 /nfs/dbraw/zinc/86/29/35/1066862935.db2.gz STQQQPBWUXNUSW-FMYROPPKSA-N 1 0 500.595 3.911 20 0 KHADRO CO[C@H](C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220739317 1066863109 /nfs/dbraw/zinc/86/31/09/1066863109.db2.gz STQQQPBWUXNUSW-OWPQXHQJSA-N 1 0 500.595 3.911 20 0 KHADRO COc1cccc(CC(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)c1 ZINC001220739602 1066862998 /nfs/dbraw/zinc/86/29/98/1066862998.db2.gz YNANNSIUOHYTJU-FREGXXQWSA-N 1 0 500.595 3.775 20 0 KHADRO COc1cccc(CC(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)c1 ZINC001220739603 1066862867 /nfs/dbraw/zinc/86/28/67/1066862867.db2.gz YNANNSIUOHYTJU-YZNIXAGQSA-N 1 0 500.595 3.775 20 0 KHADRO COCc1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741251 1066862888 /nfs/dbraw/zinc/86/28/88/1066862888.db2.gz JBCNEJAKSQRWTP-LITSAYRRSA-N 1 0 500.595 3.984 20 0 KHADRO COCc1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741252 1066862756 /nfs/dbraw/zinc/86/27/56/1066862756.db2.gz JBCNEJAKSQRWTP-WNJJXGMVSA-N 1 0 500.595 3.984 20 0 KHADRO C[C@H]1CCc2c(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C3c4ccccc4-c4ccccc43)n[nH]c21 ZINC001220741380 1066862903 /nfs/dbraw/zinc/86/29/03/1066862903.db2.gz NBVXYNRKEAKVDL-AXNJZRPJSA-N 1 0 500.599 3.610 20 0 KHADRO C[C@@H]1CCc2c(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C3c4ccccc4-c4ccccc43)n[nH]c21 ZINC001220741381 1066863127 /nfs/dbraw/zinc/86/31/27/1066863127.db2.gz NBVXYNRKEAKVDL-BZJPVZJDSA-N 1 0 500.599 3.610 20 0 KHADRO C[C@H]1CCc2c(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C3c4ccccc4-c4ccccc43)n[nH]c21 ZINC001220741382 1066863052 /nfs/dbraw/zinc/86/30/52/1066863052.db2.gz NBVXYNRKEAKVDL-IYRXFJASSA-N 1 0 500.599 3.610 20 0 KHADRO C[C@@H]1CCc2c(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C3c4ccccc4-c4ccccc43)n[nH]c21 ZINC001220741383 1066862806 /nfs/dbraw/zinc/86/28/06/1066862806.db2.gz NBVXYNRKEAKVDL-JBKUBBTJSA-N 1 0 500.599 3.610 20 0 KHADRO C[C@@H](O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741629 1066862983 /nfs/dbraw/zinc/86/29/83/1066862983.db2.gz QLSIIQBMZYTRQA-HRUHZFIUSA-N 1 0 500.595 3.891 20 0 KHADRO C[C@H](O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741630 1066862919 /nfs/dbraw/zinc/86/29/19/1066862919.db2.gz QLSIIQBMZYTRQA-SGLFEJPPSA-N 1 0 500.595 3.891 20 0 KHADRO C[C@@H](O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741631 1066863089 /nfs/dbraw/zinc/86/30/89/1066863089.db2.gz QLSIIQBMZYTRQA-WBZRNCBQSA-N 1 0 500.595 3.891 20 0 KHADRO C[C@H](O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cc1 ZINC001220741632 1066863013 /nfs/dbraw/zinc/86/30/13/1066863013.db2.gz QLSIIQBMZYTRQA-ZTHLHLQVSA-N 1 0 500.595 3.891 20 0 KHADRO CCCc1ncncc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742078 1066863782 /nfs/dbraw/zinc/86/37/82/1066863782.db2.gz UOKGKIXDFVEKEG-CUBQBAPOSA-N 1 0 500.599 3.580 20 0 KHADRO CCCc1ncncc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742079 1066863900 /nfs/dbraw/zinc/86/39/00/1066863900.db2.gz UOKGKIXDFVEKEG-RBJSKKJNSA-N 1 0 500.599 3.580 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)c1ccc2c(c1)OCO2)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742306 1066863806 /nfs/dbraw/zinc/86/38/06/1066863806.db2.gz WAIWYMKCJQTJIF-FIPFOOKPSA-N 1 0 500.551 3.566 20 0 KHADRO [NH3+][C@@H](CCCCNC(=O)c1ccc2c(c1)OCO2)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742307 1066863924 /nfs/dbraw/zinc/86/39/24/1066863924.db2.gz WAIWYMKCJQTJIF-NEKDWFFYSA-N 1 0 500.551 3.566 20 0 KHADRO [NH3+][C@H](C(=O)N[C@@]1(O)C=Cc2ccccc2[C@H]1c1c(O)ccc2ccccc21)C1CCC2(CC1)OCCO2 ZINC001221368445 1066863878 /nfs/dbraw/zinc/86/38/78/1066863878.db2.gz XFWDAGSHMPDVSN-FEVNIDIWSA-N 1 0 500.595 3.770 20 0 KHADRO [NH3+][C@H](C(=O)N[C@@]1(O)C=Cc2ccccc2[C@@H]1c1c(O)ccc2ccccc21)C1CCC2(CC1)OCCO2 ZINC001221368453 1066863939 /nfs/dbraw/zinc/86/39/39/1066863939.db2.gz XFWDAGSHMPDVSN-HRHHFINDSA-N 1 0 500.595 3.770 20 0 KHADRO [NH3+][C@H](C(=O)N[C@]1(O)C=Cc2ccccc2[C@H]1c1c(O)ccc2ccccc21)C1CCC2(CC1)OCCO2 ZINC001221368456 1066863864 /nfs/dbraw/zinc/86/38/64/1066863864.db2.gz XFWDAGSHMPDVSN-VWYPKUQYSA-N 1 0 500.595 3.770 20 0 KHADRO [NH3+][C@H](C(=O)N[C@]1(O)C=Cc2ccccc2[C@@H]1c1c(O)ccc2ccccc21)C1CCC2(CC1)OCCO2 ZINC001221368459 1066863954 /nfs/dbraw/zinc/86/39/54/1066863954.db2.gz XFWDAGSHMPDVSN-WWDWLDGVSA-N 1 0 500.595 3.770 20 0 KHADRO COc1ccc(OC)c(NC(=S)C(C(=O)c2ccc(CNC(C)=O)s2)[n+]2cccc(CO)c2)c1 ZINC001318217570 1066864887 /nfs/dbraw/zinc/86/48/87/1066864887.db2.gz WXIILJOZXKUDKP-UHFFFAOYSA-O 1 0 500.622 3.505 20 0 KHADRO CS(=O)(=O)NCCc1ccc(C(=O)C(C(=S)NCC2CCC2)[n+]2ccc3c(c2)CCCC3)cc1 ZINC001322382419 1066864773 /nfs/dbraw/zinc/86/47/73/1066864773.db2.gz YAHDVUKIMKWPKY-UHFFFAOYSA-O 1 0 500.710 3.546 20 0 KHADRO COc1ccc(C)cc1C(=O)C(C(=S)NCc1ccc(S(N)(=O)=O)cc1)[n+]1cccc(CO)c1 ZINC001338307822 1066864667 /nfs/dbraw/zinc/86/46/67/1066864667.db2.gz CISPKBFQKFVNDR-UHFFFAOYSA-O 1 0 500.622 3.663 20 0 KHADRO