smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1CCC2(CC1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000012609045 132365207 /nfs/dbraw/zinc/36/52/07/132365207.db2.gz KRUQJJASZZOWGF-UHFFFAOYSA-N 1 2 414.550 2.803 50 10 HFCALO CCC1CCC2(CC1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000012609045 132365208 /nfs/dbraw/zinc/36/52/08/132365208.db2.gz KRUQJJASZZOWGF-UHFFFAOYSA-N 1 2 414.550 2.803 50 10 HFCALO Cc1oc2c(c1C(=O)N1CCN(c3cccc[nH+]3)CC1)C(=O)c1ccccc1C2=O ZINC000000937970 557120824 /nfs/dbraw/zinc/12/08/24/557120824.db2.gz HWQCLBVFGAFSFH-UHFFFAOYSA-N 1 2 401.422 2.721 50 10 HFCALO CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733439 557807368 /nfs/dbraw/zinc/80/73/68/557807368.db2.gz QPYZUYSFOYRANU-QHCPKHFHSA-N 1 2 409.530 2.881 50 10 HFCALO O=C1C(=CNCCc2c[nH]c[nH+]2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000020428862 558362643 /nfs/dbraw/zinc/36/26/43/558362643.db2.gz PVPOJBCAGAVTPB-UHFFFAOYSA-N 1 2 413.522 2.882 50 10 HFCALO O=C1C(=CNCCc2c[nH+]c[nH]2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000020428862 558362645 /nfs/dbraw/zinc/36/26/45/558362645.db2.gz PVPOJBCAGAVTPB-UHFFFAOYSA-N 1 2 413.522 2.882 50 10 HFCALO CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000013810357 558884384 /nfs/dbraw/zinc/88/43/84/558884384.db2.gz GGTSRJJDPBAFFD-OQKWZONESA-N 1 2 417.513 2.927 50 10 HFCALO O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000005208420 560538685 /nfs/dbraw/zinc/53/86/85/560538685.db2.gz KSAUSRSBCYFSPD-AUWJEWJLSA-N 1 2 406.920 2.623 50 10 HFCALO O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000005208420 560538686 /nfs/dbraw/zinc/53/86/86/560538686.db2.gz KSAUSRSBCYFSPD-AUWJEWJLSA-N 1 2 406.920 2.623 50 10 HFCALO CCS(=O)(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000004061792 568881404 /nfs/dbraw/zinc/88/14/04/568881404.db2.gz SBVZRXRXBYHMNK-OXJNMPFZSA-N 1 2 423.604 2.948 50 10 HFCALO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000006660321 569084442 /nfs/dbraw/zinc/08/44/42/569084442.db2.gz JXFKLBIEOPUJLI-LQELWAHVSA-N 1 2 406.558 2.741 50 10 HFCALO CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1 ZINC000020603785 522248178 /nfs/dbraw/zinc/24/81/78/522248178.db2.gz GHNMAEQEAGXRMK-NRFANRHFSA-N 1 2 417.937 2.975 50 10 HFCALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1cc2c(cc1O)CCC2 ZINC000032784160 526307275 /nfs/dbraw/zinc/30/72/75/526307275.db2.gz FJCKWFRHVSSDGO-IBGZPJMESA-N 1 2 403.548 2.686 50 10 HFCALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1cc2c(cc1O)CCC2 ZINC000032784160 526307278 /nfs/dbraw/zinc/30/72/78/526307278.db2.gz FJCKWFRHVSSDGO-IBGZPJMESA-N 1 2 403.548 2.686 50 10 HFCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(F)c(F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733467 557807359 /nfs/dbraw/zinc/80/73/59/557807359.db2.gz FOHIFFWJQFBBDG-NRFANRHFSA-N 1 2 401.457 2.760 50 10 HFCALO CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C2=O)cc1 ZINC000019825222 558291028 /nfs/dbraw/zinc/29/10/28/558291028.db2.gz JWHXOZBLEATNKB-JXAWBTAJSA-N 1 2 424.457 2.937 50 10 HFCALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)c(C)c1 ZINC000021322560 558435700 /nfs/dbraw/zinc/43/57/00/558435700.db2.gz ZZKBAILKUZDTCX-UHFFFAOYSA-N 1 2 418.515 2.553 50 10 HFCALO CN1CCCc2cc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)ccc21 ZINC000013728742 558585699 /nfs/dbraw/zinc/58/56/99/558585699.db2.gz JRTMSHPNRSFKON-XDJHFCHBSA-N 1 2 417.600 2.993 50 10 HFCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccc2c(c1)OCO2 ZINC000018141197 558832013 /nfs/dbraw/zinc/83/20/13/558832013.db2.gz HDBDAVKNTHEOEJ-STZFKDTASA-N 1 2 407.426 2.745 50 10 HFCALO CCOC(=O)c1c(C)oc2c1c(CN1CC[NH+](CCO)CC1)c(O)c1ccccc21 ZINC000019371450 558879233 /nfs/dbraw/zinc/87/92/33/558879233.db2.gz BWBOHXRTCMDHDI-UHFFFAOYSA-N 1 2 412.486 2.887 50 10 HFCALO CCN1C(=O)/C(=C/c2ccc(OCC[NH+]3CCOCC3)c(OC)c2)SC1=S ZINC000020608701 568457612 /nfs/dbraw/zinc/45/76/12/568457612.db2.gz FXOJCGZBOHFWRR-LGMDPLHJSA-N 1 2 408.545 2.627 50 10 HFCALO CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000021886902 568758619 /nfs/dbraw/zinc/75/86/19/568758619.db2.gz QUKQRKNVMPPYGY-HSZRJFAPSA-N 1 2 409.530 2.638 50 10 HFCALO O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012770949 569403327 /nfs/dbraw/zinc/40/33/27/569403327.db2.gz VYXCZARPUJYIQS-KAMYIIQDSA-N 1 2 413.362 2.983 50 10 HFCALO COc1ccc(CCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603815 523923786 /nfs/dbraw/zinc/92/37/86/523923786.db2.gz WTYVBFRMTJLNMV-QHCPKHFHSA-N 1 2 411.546 2.884 50 10 HFCALO CCOc1ccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1 ZINC000020271245 558352859 /nfs/dbraw/zinc/35/28/59/558352859.db2.gz HMOSTZUVQPYMHZ-FQEVSTJZSA-N 1 2 400.519 2.868 50 10 HFCALO CCOc1ccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1 ZINC000020271245 558352860 /nfs/dbraw/zinc/35/28/60/558352860.db2.gz HMOSTZUVQPYMHZ-FQEVSTJZSA-N 1 2 400.519 2.868 50 10 HFCALO CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000012414048 558401893 /nfs/dbraw/zinc/40/18/93/558401893.db2.gz GGTSRJJDPBAFFD-XLNRJJMWSA-N 1 2 417.513 2.927 50 10 HFCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1C ZINC000023486384 558559765 /nfs/dbraw/zinc/55/97/65/558559765.db2.gz PICOXWKZMUVGJV-UHFFFAOYSA-N 1 2 414.449 2.933 50 10 HFCALO CCOc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1OC ZINC000098002409 560759035 /nfs/dbraw/zinc/75/90/35/560759035.db2.gz XSGJMZVCLBKEGA-GHRIWEEISA-N 1 2 408.545 2.627 50 10 HFCALO COc1ccc(N2CCC[N@H+](CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 ZINC000048340461 568440283 /nfs/dbraw/zinc/44/02/83/568440283.db2.gz VXYNZIUJYXFFLO-JTSKRJEESA-N 1 2 400.523 2.666 50 10 HFCALO COc1ccc(N2CCC[N@@H+](CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 ZINC000048340461 568440284 /nfs/dbraw/zinc/44/02/84/568440284.db2.gz VXYNZIUJYXFFLO-JTSKRJEESA-N 1 2 400.523 2.666 50 10 HFCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]CCc3ccc(OC)cc3)c2oc1=O ZINC000020759354 568641845 /nfs/dbraw/zinc/64/18/45/568641845.db2.gz IZWGGPGXFSFXFB-UHFFFAOYSA-N 1 2 411.454 2.863 50 10 biogenic HFCALO O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187742 571235092 /nfs/dbraw/zinc/23/50/92/571235092.db2.gz GRYLBHRYHQTNCH-GDNBJRDFSA-N 1 2 420.947 2.944 50 10 HFCALO COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603812 523923740 /nfs/dbraw/zinc/92/37/40/523923740.db2.gz WTYVBFRMTJLNMV-HSZRJFAPSA-N 1 2 411.546 2.884 50 10 HFCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000023653369 558565174 /nfs/dbraw/zinc/56/51/74/558565174.db2.gz JAPLHXIQGMBBCI-UHFFFAOYSA-N 1 2 400.523 2.557 50 10 HFCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000023653369 558565177 /nfs/dbraw/zinc/56/51/77/558565177.db2.gz JAPLHXIQGMBBCI-UHFFFAOYSA-N 1 2 400.523 2.557 50 10 HFCALO Cc1noc(C)c1S(=O)(=O)N1CC[NH+](Cc2cc(C(C)C)c(C)cc2O)CC1 ZINC000024258267 558593393 /nfs/dbraw/zinc/59/33/93/558593393.db2.gz ZMOUHZDDEPQDEU-UHFFFAOYSA-N 1 2 407.536 2.935 50 10 HFCALO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018250519 558834761 /nfs/dbraw/zinc/83/47/61/558834761.db2.gz RXGDITPRHCBJDM-OAQYLSRUSA-N 1 2 409.486 2.548 50 10 HFCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Br)cn3)CC2)cc1 ZINC000055058980 558870867 /nfs/dbraw/zinc/87/08/67/558870867.db2.gz BDVVBTMMVVWPFR-UHFFFAOYSA-N 1 2 405.296 2.613 50 10 HFCALO CCCc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056997520 568822603 /nfs/dbraw/zinc/82/26/03/568822603.db2.gz DQXOKFUCYKDISK-UHFFFAOYSA-N 1 2 417.575 2.748 50 10 HFCALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838321 569264014 /nfs/dbraw/zinc/26/40/14/569264014.db2.gz HHCPVDLKCJYMQO-HSZRJFAPSA-N 1 2 409.530 2.881 50 10 HFCALO CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)[N@H+](C)C3 ZINC000012413685 132359607 /nfs/dbraw/zinc/35/96/07/132359607.db2.gz CPCSUYJJFHVSJK-UHFFFAOYSA-N 1 2 404.536 2.658 50 10 HFCALO CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)[N@@H+](C)C3 ZINC000012413685 132359608 /nfs/dbraw/zinc/35/96/08/132359608.db2.gz CPCSUYJJFHVSJK-UHFFFAOYSA-N 1 2 404.536 2.658 50 10 HFCALO CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000097951961 559124943 /nfs/dbraw/zinc/12/49/43/559124943.db2.gz QJPXLPASROGTHJ-JOCHJYFZSA-N 1 2 423.513 2.938 50 10 HFCALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838323 569264061 /nfs/dbraw/zinc/26/40/61/569264061.db2.gz HHCPVDLKCJYMQO-QHCPKHFHSA-N 1 2 409.530 2.881 50 10 HFCALO Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733554 557807340 /nfs/dbraw/zinc/80/73/40/557807340.db2.gz KKLYWNROXOQXAA-QHCPKHFHSA-N 1 2 409.530 2.556 50 10 HFCALO Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733551 557807509 /nfs/dbraw/zinc/80/75/09/557807509.db2.gz KKLYWNROXOQXAA-HSZRJFAPSA-N 1 2 409.530 2.556 50 10 HFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C3CC3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851370 557839226 /nfs/dbraw/zinc/83/92/26/557839226.db2.gz GUHYEEZZIMUGBF-OAQYLSRUSA-N 1 2 423.513 2.813 50 10 HFCALO CC[NH+]1CCN(c2ccccc2NS(=O)(=O)c2cccc3nsnc32)CC1 ZINC000019103245 568834729 /nfs/dbraw/zinc/83/47/29/568834729.db2.gz OEMQTKUCEQDNFP-UHFFFAOYSA-N 1 2 403.533 2.634 50 10 HFCALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838254 569264079 /nfs/dbraw/zinc/26/40/79/569264079.db2.gz NWVCLRYXTXQRLD-QHCPKHFHSA-N 1 2 409.530 2.881 50 10 HFCALO CC(C)Nc1cc(N2CC[NH+](CCO)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322296 568598946 /nfs/dbraw/zinc/59/89/46/568598946.db2.gz TVXMSDPJZCRVTK-UHFFFAOYSA-N 1 2 406.486 2.974 50 10 HFCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)N(C)CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000057426041 568834967 /nfs/dbraw/zinc/83/49/67/568834967.db2.gz YYEVFXWGVSWDQI-LJQANCHMSA-N 1 2 424.545 2.611 50 10 HFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cc(C)on3)c3ccco3)CC2)cc1 ZINC000038598087 569002912 /nfs/dbraw/zinc/00/29/12/569002912.db2.gz IJADEUWXDDBONT-FQEVSTJZSA-N 1 2 410.474 2.878 50 10 HFCALO COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838316 569263996 /nfs/dbraw/zinc/26/39/96/569263996.db2.gz FOMYOWVBZPBVOM-QFIPXVFZSA-N 1 2 409.530 2.881 50 10 HFCALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838252 569264046 /nfs/dbraw/zinc/26/40/46/569264046.db2.gz NWVCLRYXTXQRLD-HSZRJFAPSA-N 1 2 409.530 2.881 50 10 HFCALO Cc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838376 569264058 /nfs/dbraw/zinc/26/40/58/569264058.db2.gz NPLLGWLQXWSTHP-XMMPIXPASA-N 1 2 423.557 2.946 50 10 HFCALO CCOc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733244 557807179 /nfs/dbraw/zinc/80/71/79/557807179.db2.gz YXBGXTSAHRPFEP-QFIPXVFZSA-N 1 2 409.530 2.881 50 10 HFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CC3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851368 557839275 /nfs/dbraw/zinc/83/92/75/557839275.db2.gz GUHYEEZZIMUGBF-NRFANRHFSA-N 1 2 423.513 2.813 50 10 HFCALO COc1cc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc(OC)c1OC ZINC000019908713 558306067 /nfs/dbraw/zinc/30/60/67/558306067.db2.gz MDTSGAWUGIJIMV-FQEVSTJZSA-N 1 2 403.431 2.568 50 10 HFCALO O=C(Oc1cc(F)ccc1/C=C1\SC(N2CCCC[NH2+]2)=NC1=O)N1CCCC1 ZINC000140462619 559289573 /nfs/dbraw/zinc/28/95/73/559289573.db2.gz DIXMMXNNKLCLOM-WJDWOHSUSA-N 1 2 404.467 2.991 50 10 HFCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)N(C)CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000057426043 568834960 /nfs/dbraw/zinc/83/49/60/568834960.db2.gz YYEVFXWGVSWDQI-IBGZPJMESA-N 1 2 424.545 2.611 50 10 HFCALO O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187670 571235139 /nfs/dbraw/zinc/23/51/39/571235139.db2.gz UJQWHLLTFPECCQ-FZAQZHIUSA-N 1 2 412.540 2.847 50 10 HFCALO COc1ccc(CCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733270 557807195 /nfs/dbraw/zinc/80/71/95/557807195.db2.gz JFWKUERBDXAPLT-XMMPIXPASA-N 1 2 423.557 2.810 50 10 HFCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019950271 558315030 /nfs/dbraw/zinc/31/50/30/558315030.db2.gz FLFXZOBYJQFUHF-HKWRFOASSA-N 1 2 418.497 2.716 50 10 HFCALO CCOc1cccc(CN2CC[N@H+](Cc3cccc(OC)c3)[C@H](CCO)C2)c1O ZINC000039485840 558821695 /nfs/dbraw/zinc/82/16/95/558821695.db2.gz SQRDJBNJUJWPJE-HXUWFJFHSA-N 1 2 400.519 2.868 50 10 HFCALO CCOc1cccc(CN2CC[N@@H+](Cc3cccc(OC)c3)[C@H](CCO)C2)c1O ZINC000039485840 558821697 /nfs/dbraw/zinc/82/16/97/558821697.db2.gz SQRDJBNJUJWPJE-HXUWFJFHSA-N 1 2 400.519 2.868 50 10 HFCALO CCS(=O)(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000004061791 568881401 /nfs/dbraw/zinc/88/14/01/568881401.db2.gz SBVZRXRXBYHMNK-UZLBHIALSA-N 1 2 423.604 2.948 50 10 HFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccco3)c3cccnc3)CC2)cc1 ZINC000058136073 568890201 /nfs/dbraw/zinc/89/02/01/568890201.db2.gz DAGNHOLWQXGCRY-OAQYLSRUSA-N 1 2 406.486 2.977 50 10 HFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cc(C)on3)c3ccco3)CC2)cc1 ZINC000038598088 569002860 /nfs/dbraw/zinc/00/28/60/569002860.db2.gz IJADEUWXDDBONT-HXUWFJFHSA-N 1 2 410.474 2.878 50 10 HFCALO COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838314 569263989 /nfs/dbraw/zinc/26/39/89/569263989.db2.gz FOMYOWVBZPBVOM-JOCHJYFZSA-N 1 2 409.530 2.881 50 10 HFCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000013008362 569406824 /nfs/dbraw/zinc/40/68/24/569406824.db2.gz KEVVYNAPFJCWGY-NRFANRHFSA-N 1 2 423.513 2.601 50 10 HFCALO CN1CCCc2cc([C@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008313 569406858 /nfs/dbraw/zinc/40/68/58/569406858.db2.gz XPNGVBZGOZGMSE-QHCPKHFHSA-N 1 2 411.521 2.940 50 10 HFCALO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008369 569406995 /nfs/dbraw/zinc/40/69/95/569406995.db2.gz UMYLIXNGGJQPHE-QHCPKHFHSA-N 1 2 423.557 2.946 50 10 HFCALO O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187736 571235189 /nfs/dbraw/zinc/23/51/89/571235189.db2.gz NSELVIDLCABJIB-GDNBJRDFSA-N 1 2 420.947 2.944 50 10 HFCALO Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838383 132464373 /nfs/dbraw/zinc/46/43/73/132464373.db2.gz VZFUFKJUMLPKDZ-DEOSSOPVSA-N 1 2 423.557 2.946 50 10 HFCALO Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020024467 558322020 /nfs/dbraw/zinc/32/20/20/558322020.db2.gz IRNHPRNPGSHNDH-QNGOZBTKSA-N 1 2 418.497 2.716 50 10 HFCALO COc1ccc(-c2cc3ccc(O)c(C[NH2+]CCN4CCOCC4)c3oc2=O)cc1 ZINC000022935660 558526427 /nfs/dbraw/zinc/52/64/27/558526427.db2.gz RPYWGXBCQCGEMP-UHFFFAOYSA-N 1 2 410.470 2.596 50 10 HFCALO COc1cc(OC)c([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1OC ZINC000035323831 558790241 /nfs/dbraw/zinc/79/02/41/558790241.db2.gz QYLQSYJTOFMWEI-OAQYLSRUSA-N 1 2 403.431 2.568 50 10 HFCALO COc1ccc(N2CCC[N@H+](CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340458 568440294 /nfs/dbraw/zinc/44/02/94/568440294.db2.gz VXYNZIUJYXFFLO-VGSWGCGISA-N 1 2 400.523 2.666 50 10 HFCALO COc1ccc(N2CCC[N@@H+](CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340458 568440295 /nfs/dbraw/zinc/44/02/95/568440295.db2.gz VXYNZIUJYXFFLO-VGSWGCGISA-N 1 2 400.523 2.666 50 10 HFCALO COc1ccc(N2CCN([C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000008344122 568994105 /nfs/dbraw/zinc/99/41/05/568994105.db2.gz WMLAHDDDRWBKCV-NRFANRHFSA-N 1 2 422.573 2.550 50 10 HFCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O ZINC000008764552 571114962 /nfs/dbraw/zinc/11/49/62/571114962.db2.gz JZCGNVVMQXTBEE-UHFFFAOYSA-N 1 2 411.410 2.541 50 10 biogenic HFCALO O=C1/C(=C/c2cccc3nccnc23)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013735818 558588635 /nfs/dbraw/zinc/58/86/35/558588635.db2.gz WAAGJFLCOKUSTK-SSZFMOIBSA-N 1 2 400.529 2.553 50 10 HFCALO CC[N@H+](CCCO)CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000072308848 558771725 /nfs/dbraw/zinc/77/17/25/558771725.db2.gz OMKFDMWVCGKOAW-UHFFFAOYSA-N 1 2 400.862 2.758 50 10 HFCALO CC[N@@H+](CCCO)CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000072308848 558771727 /nfs/dbraw/zinc/77/17/27/558771727.db2.gz OMKFDMWVCGKOAW-UHFFFAOYSA-N 1 2 400.862 2.758 50 10 HFCALO COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1OC ZINC000020603799 568636102 /nfs/dbraw/zinc/63/61/02/568636102.db2.gz GIZVQCODMPZQQQ-FQEVSTJZSA-N 1 2 413.518 2.573 50 10 HFCALO COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000021932605 568761672 /nfs/dbraw/zinc/76/16/72/568761672.db2.gz NYSNZXQCPVRVRM-LJQANCHMSA-N 1 2 413.518 2.573 50 10 HFCALO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1O ZINC000013062180 558509895 /nfs/dbraw/zinc/50/98/95/558509895.db2.gz APWVNUTWXMTDDL-UHFFFAOYSA-N 1 2 410.923 2.869 50 10 HFCALO COc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c(OC)c1 ZINC000013787615 558593720 /nfs/dbraw/zinc/59/37/20/558593720.db2.gz DXKHHSHODSWOLV-ATVHPVEESA-N 1 2 408.545 2.627 50 10 HFCALO COc1cccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c1OC ZINC000013811239 558595811 /nfs/dbraw/zinc/59/58/11/558595811.db2.gz DKDRUFBSDIDDQY-SSZFMOIBSA-N 1 2 408.545 2.627 50 10 HFCALO CCN1C(=O)/C(=C\c2ccc(OCC[NH+]3CCOCC3)c(OC)c2)SC1=S ZINC000019850694 558295342 /nfs/dbraw/zinc/29/53/42/558295342.db2.gz FXOJCGZBOHFWRR-GHRIWEEISA-N 1 2 408.545 2.627 50 10 HFCALO O=C(CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)NCCCn1cc[nH+]c1 ZINC000006661088 569085228 /nfs/dbraw/zinc/08/52/28/569085228.db2.gz SIHRKQCIUFQQDT-MYZNAZEESA-N 1 2 416.528 2.830 50 10 HFCALO O=C1/C(=C\c2cnc3ccccc3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013683956 558568310 /nfs/dbraw/zinc/56/83/10/558568310.db2.gz BXABVGQUIBFNRB-SFQUDFHCSA-N 1 2 400.529 2.553 50 10 HFCALO CC(C)(C(N)=O)[NH+]1CCN(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC1 ZINC000252677071 569319714 /nfs/dbraw/zinc/31/97/14/569319714.db2.gz YAOKHOGEHWCIIL-UHFFFAOYSA-N 1 2 408.506 2.922 50 10 HFCALO Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008367 569406852 /nfs/dbraw/zinc/40/68/52/569406852.db2.gz UMYLIXNGGJQPHE-HSZRJFAPSA-N 1 2 423.557 2.946 50 10 HFCALO Cc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733547 557807376 /nfs/dbraw/zinc/80/73/76/557807376.db2.gz RKOIUBAYLCIFKV-QHCPKHFHSA-N 1 2 409.530 2.556 50 10 HFCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000019943943 558314514 /nfs/dbraw/zinc/31/45/14/558314514.db2.gz BXEHZVUXJKYRLP-FXBPSFAMSA-N 1 2 408.477 2.772 50 10 HFCALO Cc1cccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019996196 558317459 /nfs/dbraw/zinc/31/74/59/558317459.db2.gz QDQCCACLNLPTBV-QNGOZBTKSA-N 1 2 418.497 2.716 50 10 HFCALO O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1cc[nH+]c1 ZINC000006660893 569085073 /nfs/dbraw/zinc/08/50/73/569085073.db2.gz BQOFGKPHQYUFBI-VBKFSLOCSA-N 1 2 418.519 2.820 50 10 HFCALO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000020171479 558343573 /nfs/dbraw/zinc/34/35/73/558343573.db2.gz QJPXLPASROGTHJ-QFIPXVFZSA-N 1 2 423.513 2.938 50 10 HFCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000056896019 558886689 /nfs/dbraw/zinc/88/66/89/558886689.db2.gz BXRMUHJNJYNAEM-UHFFFAOYSA-N 1 2 420.513 2.606 50 10 HFCALO COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000021932609 568761711 /nfs/dbraw/zinc/76/17/11/568761711.db2.gz NYSNZXQCPVRVRM-IBGZPJMESA-N 1 2 413.518 2.573 50 10 HFCALO O=C(CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187648 571235129 /nfs/dbraw/zinc/23/51/29/571235129.db2.gz JFOSYZFHBLMRPW-VBKFSLOCSA-N 1 2 418.519 2.820 50 10 HFCALO O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187774 571235464 /nfs/dbraw/zinc/23/54/64/571235464.db2.gz JNNHAOVBEUKRJX-GDNBJRDFSA-N 1 2 420.947 2.944 50 10 HFCALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1cc2c(cc1O)CCC2 ZINC000032784158 526304671 /nfs/dbraw/zinc/30/46/71/526304671.db2.gz FJCKWFRHVSSDGO-LJQANCHMSA-N 1 2 403.548 2.686 50 10 HFCALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1cc2c(cc1O)CCC2 ZINC000032784158 526304674 /nfs/dbraw/zinc/30/46/74/526304674.db2.gz FJCKWFRHVSSDGO-LJQANCHMSA-N 1 2 403.548 2.686 50 10 HFCALO Cc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733544 557807421 /nfs/dbraw/zinc/80/74/21/557807421.db2.gz RKOIUBAYLCIFKV-HSZRJFAPSA-N 1 2 409.530 2.556 50 10 HFCALO CCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733436 557807464 /nfs/dbraw/zinc/80/74/64/557807464.db2.gz QPYZUYSFOYRANU-HSZRJFAPSA-N 1 2 409.530 2.881 50 10 HFCALO COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c(OC)c1 ZINC000020603967 568636136 /nfs/dbraw/zinc/63/61/36/568636136.db2.gz DQKJIARQXXVSBZ-NRFANRHFSA-N 1 2 413.518 2.573 50 10 HFCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)CC2)cc1 ZINC000057338225 568827103 /nfs/dbraw/zinc/82/71/03/568827103.db2.gz PYWGRCFLKQAPCA-UHFFFAOYSA-N 1 2 414.462 2.681 50 10 HFCALO O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCn1cc[nH+]c1 ZINC000006660381 569083114 /nfs/dbraw/zinc/08/31/14/569083114.db2.gz RRKXECOPQFIOJJ-SDNWHVSQSA-N 1 2 406.558 2.742 50 10 HFCALO Cc1nn(C)c(C)c1C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)CC1 ZINC000036619579 569212113 /nfs/dbraw/zinc/21/21/13/569212113.db2.gz VGTQIAOJIWPDIM-UNOMPAQXSA-N 1 2 413.522 2.964 50 10 HFCALO Cc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838378 569264081 /nfs/dbraw/zinc/26/40/81/569264081.db2.gz NPLLGWLQXWSTHP-DEOSSOPVSA-N 1 2 423.557 2.946 50 10 HFCALO CCC(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000022851389 557839369 /nfs/dbraw/zinc/83/93/69/557839369.db2.gz LTWKQZKRJCCLFU-HXUWFJFHSA-N 1 2 411.502 2.813 50 10 HFCALO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019921413 558307222 /nfs/dbraw/zinc/30/72/22/558307222.db2.gz FVNCHDQDIXZGEG-PYCFMQQDSA-N 1 2 420.513 2.642 50 10 HFCALO CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)[NH+]2CCOCC2)cc1 ZINC000020603873 568636084 /nfs/dbraw/zinc/63/60/84/568636084.db2.gz QGUIDONELZMWND-OAQYLSRUSA-N 1 2 421.497 2.662 50 10 HFCALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057050707 568823665 /nfs/dbraw/zinc/82/36/65/568823665.db2.gz NMRBKFCDYOFQSK-UHFFFAOYSA-N 1 2 422.485 2.724 50 10 HFCALO CCS(=O)(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000004061790 568881436 /nfs/dbraw/zinc/88/14/36/568881436.db2.gz SBVZRXRXBYHMNK-JXFKEZNVSA-N 1 2 423.604 2.948 50 10 HFCALO COc1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)c(OC)c1OC ZINC000019908704 558305821 /nfs/dbraw/zinc/30/58/21/558305821.db2.gz OYYIBFSKJVCFSP-LJQANCHMSA-N 1 2 403.431 2.568 50 10 HFCALO O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000005209151 560538835 /nfs/dbraw/zinc/53/88/35/560538835.db2.gz BEVIENIODDZCMI-VBKFSLOCSA-N 1 2 418.519 2.820 50 10 HFCALO CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000021932630 568761808 /nfs/dbraw/zinc/76/18/08/568761808.db2.gz MZHPMJBFQSSCKZ-QHCPKHFHSA-N 1 2 411.546 2.884 50 10 HFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3cc(C)c(C)cc3C)CC2)cc1 ZINC000056997529 568822779 /nfs/dbraw/zinc/82/27/79/568822779.db2.gz IDRBTJLXAMJSSI-UHFFFAOYSA-N 1 2 417.575 2.721 50 10 HFCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCC4)C1 ZINC000524730810 569051694 /nfs/dbraw/zinc/05/16/94/569051694.db2.gz YFKGRARFJATMAK-CABCVRRESA-N 1 2 404.466 2.768 50 10 biogenic HFCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCC4)C1 ZINC000524730810 569051695 /nfs/dbraw/zinc/05/16/95/569051695.db2.gz YFKGRARFJATMAK-CABCVRRESA-N 1 2 404.466 2.768 50 10 biogenic HFCALO CN1CCCc2cc([C@@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008311 569406881 /nfs/dbraw/zinc/40/68/81/569406881.db2.gz XPNGVBZGOZGMSE-HSZRJFAPSA-N 1 2 411.521 2.940 50 10 HFCALO CC(C)[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009187714 571235192 /nfs/dbraw/zinc/23/51/92/571235192.db2.gz KKFHNFQJJWMKQL-SFKKXYGYSA-N 1 2 418.544 2.908 50 10 HFCALO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733541 557807346 /nfs/dbraw/zinc/80/73/46/557807346.db2.gz SWIZDSHDAJNQCQ-QFIPXVFZSA-N 1 2 409.530 2.556 50 10 HFCALO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1O ZINC000023508425 558560501 /nfs/dbraw/zinc/56/05/01/558560501.db2.gz RKACTIITEDPEJY-MDWZMJQESA-N 1 2 402.516 2.828 50 10 HFCALO Oc1ccc(C2N3CC4(c5ccccc5)C[NH+]2CC(c2ccccc2)(C3)C4O)c(O)c1 ZINC000019332222 558868777 /nfs/dbraw/zinc/86/87/77/558868777.db2.gz ZPQDPXOLOQOQRW-UHFFFAOYSA-N 1 2 414.505 2.978 50 10 HFCALO COCCN1C(=O)NC(=O)C(=Cc2ccc(OCCN(C)c3cccc[nH+]3)cc2)C1=O ZINC000020388182 568603716 /nfs/dbraw/zinc/60/37/16/568603716.db2.gz UAWOQONDULZTPA-OBGWFSINSA-N 1 2 424.457 2.545 50 10 HFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccco3)c3cccnc3)CC2)cc1 ZINC000058136068 568890279 /nfs/dbraw/zinc/89/02/79/568890279.db2.gz DAGNHOLWQXGCRY-NRFANRHFSA-N 1 2 406.486 2.977 50 10 HFCALO COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000020603755 522855090 /nfs/dbraw/zinc/85/50/90/522855090.db2.gz JSPBNJBILIOPJO-JOCHJYFZSA-N 1 2 413.518 2.573 50 10 HFCALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCC[NH+]2CCOCC2)cc1 ZINC000019920958 558307145 /nfs/dbraw/zinc/30/71/45/558307145.db2.gz KQUPDPPEOQNEKL-PYCFMQQDSA-N 1 2 420.513 2.642 50 10 HFCALO CCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)c1 ZINC000018323402 558835531 /nfs/dbraw/zinc/83/55/31/558835531.db2.gz KZCSHZIEENIVTI-OAQYLSRUSA-N 1 2 409.486 2.548 50 10 HFCALO C[NH+](C)CCS(=O)(=O)c1ccccc1C(=O)N1CCSC2(CCCCC2)C1 ZINC000095453216 568615619 /nfs/dbraw/zinc/61/56/19/568615619.db2.gz HFNWZJJCPOBPFO-UHFFFAOYSA-N 1 2 410.605 2.914 50 10 HFCALO CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000021932624 568761774 /nfs/dbraw/zinc/76/17/74/568761774.db2.gz MZHPMJBFQSSCKZ-HSZRJFAPSA-N 1 2 411.546 2.884 50 10 HFCALO O=c1oc2c(ccc(O)c2C[NH+](CCO)CCO)cc1-c1nc2ccccc2s1 ZINC000001155598 568774904 /nfs/dbraw/zinc/77/49/04/568774904.db2.gz JPUPOZFSPRTBRC-UHFFFAOYSA-N 1 2 412.467 2.562 50 10 biogenic HFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000056997536 568822729 /nfs/dbraw/zinc/82/27/29/568822729.db2.gz NPTICDWELQPSAX-UHFFFAOYSA-N 1 2 415.968 2.511 50 10 HFCALO CCOC(=O)c1c(CO)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cc[nH+]c3)c21 ZINC000085393597 568985162 /nfs/dbraw/zinc/98/51/62/568985162.db2.gz UJVDTUMEDUYDQN-UHFFFAOYSA-N 1 2 406.442 2.860 50 10 HFCALO O=C1/C(=C\c2ccc3nccnc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013735412 558588307 /nfs/dbraw/zinc/58/83/07/558588307.db2.gz VCDJJYGZSZCKIL-GHRIWEEISA-N 1 2 400.529 2.553 50 10 HFCALO COc1ccc(OC)c(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c1 ZINC000013788281 558593703 /nfs/dbraw/zinc/59/37/03/558593703.db2.gz QEHCQLGQKBDKHD-LGMDPLHJSA-N 1 2 408.545 2.627 50 10 HFCALO Cc1[nH+]c[nH]c1CSCCNC(=O)CCn1c2cc(C)c(C)cc2nc(C)c1=O ZINC000033005753 558827548 /nfs/dbraw/zinc/82/75/48/558827548.db2.gz RRPDPDWCGPJUDD-UHFFFAOYSA-N 1 2 413.547 2.793 50 10 HFCALO COc1ccc(N2CCC[N@H+](CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 ZINC000048340466 568440271 /nfs/dbraw/zinc/44/02/71/568440271.db2.gz VXYNZIUJYXFFLO-HTAPYJJXSA-N 1 2 400.523 2.666 50 10 HFCALO COc1ccc(N2CCC[N@@H+](CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 ZINC000048340466 568440272 /nfs/dbraw/zinc/44/02/72/568440272.db2.gz VXYNZIUJYXFFLO-HTAPYJJXSA-N 1 2 400.523 2.666 50 10 HFCALO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000006660726 569084914 /nfs/dbraw/zinc/08/49/14/569084914.db2.gz DTTWFEBZPLEYEG-KWWJGWKXSA-N 1 2 418.519 2.818 50 10 HFCALO COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1OC ZINC000020603796 525821457 /nfs/dbraw/zinc/82/14/57/525821457.db2.gz GIZVQCODMPZQQQ-HXUWFJFHSA-N 1 2 413.518 2.573 50 10 HFCALO CCOc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733242 557807201 /nfs/dbraw/zinc/80/72/01/557807201.db2.gz YXBGXTSAHRPFEP-JOCHJYFZSA-N 1 2 409.530 2.881 50 10 HFCALO COc1cc(C)c(C[NH+]2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1OC ZINC000022775631 558509434 /nfs/dbraw/zinc/50/94/34/558509434.db2.gz GOBCQGXMSCTEDA-UHFFFAOYSA-N 1 2 400.475 2.764 50 10 HFCALO CC(C)CN1C(=O)/C(=C/N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000032046727 519719037 /nfs/dbraw/zinc/71/90/37/519719037.db2.gz CLVCRHPFKAICSM-PDGQHHTCSA-N 1 2 419.572 2.891 50 10 HFCALO COc1ccc(N2CC[NH+](CCCNc3c(=O)c(=O)c3-c3ccccc3)CC2)cc1 ZINC000006749165 536697133 /nfs/dbraw/zinc/69/71/33/536697133.db2.gz UTXPFHOZUVHYBN-UHFFFAOYSA-N 1 2 405.498 2.582 50 10 HFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000011900627 536699141 /nfs/dbraw/zinc/69/91/41/536699141.db2.gz RGTQLLZQNQUDGN-UHFFFAOYSA-N 1 2 423.966 2.590 50 10 HFCALO Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733538 557807482 /nfs/dbraw/zinc/80/74/82/557807482.db2.gz SWIZDSHDAJNQCQ-JOCHJYFZSA-N 1 2 409.530 2.556 50 10 HFCALO COc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)c(OC)c1OC ZINC000019908707 558305960 /nfs/dbraw/zinc/30/59/60/558305960.db2.gz OYYIBFSKJVCFSP-IBGZPJMESA-N 1 2 403.431 2.568 50 10 HFCALO COc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC ZINC000095446131 568611712 /nfs/dbraw/zinc/61/17/12/568611712.db2.gz NMLBACGRAFTPRY-UHFFFAOYSA-N 1 2 420.531 2.533 50 10 HFCALO CCOc1ccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)cc1 ZINC000104497027 569008933 /nfs/dbraw/zinc/00/89/33/569008933.db2.gz HMOSTZUVQPYMHZ-HXUWFJFHSA-N 1 2 400.519 2.868 50 10 HFCALO CCOc1ccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)cc1 ZINC000104497027 569008934 /nfs/dbraw/zinc/00/89/34/569008934.db2.gz HMOSTZUVQPYMHZ-HXUWFJFHSA-N 1 2 400.519 2.868 50 10 HFCALO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000006660725 569084846 /nfs/dbraw/zinc/08/48/46/569084846.db2.gz DTTWFEBZPLEYEG-XDUBLRSXSA-N 1 2 418.519 2.818 50 10 HFCALO CCOc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)c1 ZINC000000985999 521382932 /nfs/dbraw/zinc/38/29/32/521382932.db2.gz KZCSHZIEENIVTI-NRFANRHFSA-N 1 2 409.486 2.548 50 10 HFCALO COc1ccc(CCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733273 557807110 /nfs/dbraw/zinc/80/71/10/557807110.db2.gz JFWKUERBDXAPLT-DEOSSOPVSA-N 1 2 423.557 2.810 50 10 HFCALO Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838381 569264019 /nfs/dbraw/zinc/26/40/19/569264019.db2.gz VZFUFKJUMLPKDZ-XMMPIXPASA-N 1 2 423.557 2.946 50 10 HFCALO CCN1CC[NH+](Cc2c(O)ccc(C(=O)Cc3ccc(OC)c(OC)c3)c2O)CC1 ZINC000022854473 557842015 /nfs/dbraw/zinc/84/20/15/557842015.db2.gz QSKRCGGLLKGGBT-UHFFFAOYSA-N 1 2 414.502 2.678 50 10 HFCALO Cc1cc(C(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)c(C)n1-c1cc(C)cc(C)c1 ZINC000024684435 558607603 /nfs/dbraw/zinc/60/76/03/558607603.db2.gz XFBQUIVLXNYOTI-UHFFFAOYSA-N 1 2 417.575 2.907 50 10 HFCALO Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000014853780 558674892 /nfs/dbraw/zinc/67/48/92/558674892.db2.gz HZJYWKJPLISOMM-UHFFFAOYSA-N 1 2 415.501 2.733 50 10 HFCALO CN1CCc2cc([C@@H](CNC(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000035597237 569045653 /nfs/dbraw/zinc/04/56/53/569045653.db2.gz FWYZXAWXZMHXLS-HXUWFJFHSA-N 1 2 424.501 2.603 50 10 HFCALO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000006660322 569084437 /nfs/dbraw/zinc/08/44/37/569084437.db2.gz JXFKLBIEOPUJLI-HLVNSREUSA-N 1 2 406.558 2.741 50 10 HFCALO O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187772 571235425 /nfs/dbraw/zinc/23/54/25/571235425.db2.gz CXQAUZLGRSNCKD-SSZFMOIBSA-N 1 2 400.529 2.681 50 10 HFCALO O=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000032679036 527279360 /nfs/dbraw/zinc/27/93/60/527279360.db2.gz UPVHLYJUJIFGIC-UHFFFAOYSA-N 1 2 412.555 2.876 50 10 HFCALO CCOC(=O)c1c2ccc(CN3CC[NH+](CC)CC3)c(O)c2sc1NC(C)=O ZINC000022035479 558459289 /nfs/dbraw/zinc/45/92/89/558459289.db2.gz OWNGXKCAGUZTJJ-UHFFFAOYSA-N 1 2 405.520 2.880 50 10 HFCALO CCOC(=O)c1c2ccc(C[NH+]3CCN(CC)CC3)c(O)c2sc1NC(C)=O ZINC000022035479 558459290 /nfs/dbraw/zinc/45/92/90/558459290.db2.gz OWNGXKCAGUZTJJ-UHFFFAOYSA-N 1 2 405.520 2.880 50 10 HFCALO COc1ccc(N2CCC[N@H+](CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340464 568440261 /nfs/dbraw/zinc/44/02/61/568440261.db2.gz VXYNZIUJYXFFLO-VGOFRKELSA-N 1 2 400.523 2.666 50 10 HFCALO COc1ccc(N2CCC[N@@H+](CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340464 568440262 /nfs/dbraw/zinc/44/02/62/568440262.db2.gz VXYNZIUJYXFFLO-VGOFRKELSA-N 1 2 400.523 2.666 50 10 HFCALO CN1CCc2cc([C@H](CNC(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000035597238 569045663 /nfs/dbraw/zinc/04/56/63/569045663.db2.gz FWYZXAWXZMHXLS-FQEVSTJZSA-N 1 2 424.501 2.603 50 10 HFCALO CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1 ZINC000020603782 522242438 /nfs/dbraw/zinc/24/24/38/522242438.db2.gz GHNMAEQEAGXRMK-OAQYLSRUSA-N 1 2 417.937 2.975 50 10 HFCALO COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000020603758 522851527 /nfs/dbraw/zinc/85/15/27/522851527.db2.gz JSPBNJBILIOPJO-QFIPXVFZSA-N 1 2 413.518 2.573 50 10 HFCALO CCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000022851391 557839336 /nfs/dbraw/zinc/83/93/36/557839336.db2.gz LTWKQZKRJCCLFU-FQEVSTJZSA-N 1 2 411.502 2.813 50 10 HFCALO COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c(OC)c1 ZINC000020603964 568636004 /nfs/dbraw/zinc/63/60/04/568636004.db2.gz DQKJIARQXXVSBZ-OAQYLSRUSA-N 1 2 413.518 2.573 50 10 HFCALO COc1ccc(N2CCN([C@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000008344123 568994013 /nfs/dbraw/zinc/99/40/13/568994013.db2.gz WMLAHDDDRWBKCV-OAQYLSRUSA-N 1 2 422.573 2.550 50 10 HFCALO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1O ZINC000035681498 569048847 /nfs/dbraw/zinc/04/88/47/569048847.db2.gz RKACTIITEDPEJY-JYRVWZFOSA-N 1 2 402.516 2.828 50 10 HFCALO CC(C)[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009187715 571235115 /nfs/dbraw/zinc/23/51/15/571235115.db2.gz KKFHNFQJJWMKQL-RBFDBLARSA-N 1 2 418.544 2.908 50 10 HFCALO CCOc1cccc(CN2CC[N@H+](Cc3cccc(OC)c3)[C@@H](CCO)C2)c1O ZINC000023358684 558551555 /nfs/dbraw/zinc/55/15/55/558551555.db2.gz SQRDJBNJUJWPJE-FQEVSTJZSA-N 1 2 400.519 2.868 50 10 HFCALO CCOc1cccc(CN2CC[N@@H+](Cc3cccc(OC)c3)[C@@H](CCO)C2)c1O ZINC000023358684 558551559 /nfs/dbraw/zinc/55/15/59/558551559.db2.gz SQRDJBNJUJWPJE-FQEVSTJZSA-N 1 2 400.519 2.868 50 10 HFCALO COc1cc(OC)c([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1OC ZINC000035323835 558790320 /nfs/dbraw/zinc/79/03/20/558790320.db2.gz QYLQSYJTOFMWEI-NRFANRHFSA-N 1 2 403.431 2.568 50 10 HFCALO COC(=O)C1CC[NH+](CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000014920719 568455613 /nfs/dbraw/zinc/45/56/13/568455613.db2.gz KXPVWUCLTUPERT-UHFFFAOYSA-N 1 2 412.486 2.933 50 10 HFCALO CN1CCCc2cc([C@H](CNC(=O)COc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000021886904 568758662 /nfs/dbraw/zinc/75/86/62/568758662.db2.gz QUKQRKNVMPPYGY-QHCPKHFHSA-N 1 2 409.530 2.638 50 10 HFCALO CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000004061793 568881385 /nfs/dbraw/zinc/88/13/85/568881385.db2.gz SBVZRXRXBYHMNK-OXQOHEQNSA-N 1 2 423.604 2.948 50 10 HFCALO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(Br)o3)CC2)cc1 ZINC000011899983 536698533 /nfs/dbraw/zinc/69/85/33/536698533.db2.gz DFKPGJSPUDDAKN-UHFFFAOYSA-N 1 2 408.296 2.603 50 10 HFCALO COc1cc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc(OC)c1OC ZINC000019908711 558306211 /nfs/dbraw/zinc/30/62/11/558306211.db2.gz MDTSGAWUGIJIMV-HXUWFJFHSA-N 1 2 403.431 2.568 50 10 HFCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccccc4)CC3)c2oc1=O ZINC000095472189 568627465 /nfs/dbraw/zinc/62/74/65/568627465.db2.gz BBCFPCMMXHEPFN-UHFFFAOYSA-N 1 2 422.481 2.845 50 10 HFCALO COc1ccc(N2CCN(c3nc(N4CCOCC4)c4ccccc4[nH+]3)CC2)cc1 ZINC000041149008 524436799 /nfs/dbraw/zinc/43/67/99/524436799.db2.gz FIJKAHKPXUYUTB-UHFFFAOYSA-N 1 2 405.502 2.802 50 10 HFCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000100423234 559199545 /nfs/dbraw/zinc/19/95/45/559199545.db2.gz RMIMSGYBZQPSSV-CYVLTUHYSA-N 1 2 413.547 2.995 50 10 HFCALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc(C)c(-n2nnc3cccnc32)c1 ZINC000085621718 569004798 /nfs/dbraw/zinc/00/47/98/569004798.db2.gz QBGXYYVJMAVPEA-UHFFFAOYSA-N 1 2 407.503 2.819 50 10 HFCALO Cc1nn(C)c(C)c1/C=C1\SC(N2CC[NH+](Cc3ccc(F)cc3)CC2)=NC1=O ZINC000036621410 569212012 /nfs/dbraw/zinc/21/20/12/569212012.db2.gz ZLMUEOUYCGMKCM-UNOMPAQXSA-N 1 2 413.522 2.964 50 10 HFCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000013008361 569406776 /nfs/dbraw/zinc/40/67/76/569406776.db2.gz KEVVYNAPFJCWGY-OAQYLSRUSA-N 1 2 423.513 2.601 50 10 HFCALO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000001457218 132246633 /nfs/dbraw/zinc/24/66/33/132246633.db2.gz RXGDITPRHCBJDM-NRFANRHFSA-N 1 2 409.486 2.548 50 10 HFCALO Cc1c2ccc(O)c(C[NH2+]CCN3CCOCC3)c2oc(=O)c1Cc1ccccc1 ZINC000020589081 525965379 /nfs/dbraw/zinc/96/53/79/525965379.db2.gz QJPGTUQMKNLPRB-UHFFFAOYSA-N 1 2 408.498 2.820 50 10 HFCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(F)c(F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733464 557807433 /nfs/dbraw/zinc/80/74/33/557807433.db2.gz FOHIFFWJQFBBDG-OAQYLSRUSA-N 1 2 401.457 2.760 50 10 HFCALO CN(C)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)[NH+]2CCOCC2)cc1 ZINC000020603875 568635994 /nfs/dbraw/zinc/63/59/94/568635994.db2.gz QGUIDONELZMWND-NRFANRHFSA-N 1 2 421.497 2.662 50 10 HFCALO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4cccc(O)c4n3)CC2)cc1 ZINC000021157180 568673924 /nfs/dbraw/zinc/67/39/24/568673924.db2.gz MAQOYJIBDXGGPA-UHFFFAOYSA-N 1 2 406.486 2.501 50 10 HFCALO