smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000003919166 562929882 /nfs/dbraw/zinc/92/98/82/562929882.db2.gz XKFYFSNOQRUIAO-ZBFHGGJFSA-N -1 3 492.514 0.007 1 0 in-vivo JCAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc3ccccc3)[C@H](C)[C@H]12 ZINC000003953042 562930853 /nfs/dbraw/zinc/93/08/53/562930853.db2.gz DXIRUJVPTOMPFH-FFNYGCRLSA-N -1 3 489.594 0.717 1 0 JCAFHM CC1=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@H]2SC1 ZINC000005923692 562935813 /nfs/dbraw/zinc/93/58/13/562935813.db2.gz FSEVLYDDRBWASD-NRVIRDBHSA-N -1 3 474.583 0.846 1 0 JCAFHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000013328772 571697079 /nfs/dbraw/zinc/69/70/79/571697079.db2.gz ZMOZJTDOTOZVRT-LFDQFFAPSA-N -1 3 458.419 0.915 1 0 endogenous,in-man JCAFHM COc1cc(C(=O)OC[C@H]2O[C@H]3c4c([O-])c(OC)c(O)cc4C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)ccc1O ZINC000013376529 562962107 /nfs/dbraw/zinc/96/21/07/562962107.db2.gz HELCDCXFJZSWJS-YJLWDSPXSA-N -1 3 478.406 0.378 1 0 JCAFHM CCOC(=O)CNC(=O)[C@H](CSC(=O)N([O-])c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC ZINC000013556300 562973702 /nfs/dbraw/zinc/97/37/02/562973702.db2.gz VXKHGGOAYBJJRY-HOTGVXAUSA-N -1 3 498.558 0.570 1 0 JCAFHM COc1cc([O-])c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)CSC2 ZINC000013559790 562975131 /nfs/dbraw/zinc/97/51/31/562975131.db2.gz RNQHWDRNZRYROG-STQMWFEESA-N -1 3 483.543 0.976 1 0 JCAFHM CC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589078 562977888 /nfs/dbraw/zinc/97/78/88/562977888.db2.gz FABRULMJHVBZGJ-NENBDWHOSA-N -1 3 458.928 0.211 1 0 JCAFHM CCCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589082 562977836 /nfs/dbraw/zinc/97/78/36/562977836.db2.gz SEQUMGVLXQFVAS-AJKMGBEJSA-N -1 3 452.537 0.338 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCC2)[C@H]1O ZINC000013589088 562977879 /nfs/dbraw/zinc/97/78/79/562977879.db2.gz MSLJQVMLYRRSTP-AJKMGBEJSA-N -1 3 450.521 0.090 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCCC2)[C@H]1O ZINC000013589091 562977956 /nfs/dbraw/zinc/97/79/56/562977956.db2.gz YRUUGLUKUAGYBH-BYMDKACISA-N -1 3 464.548 0.480 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCCCC2)[C@H]1O ZINC000013589093 562977927 /nfs/dbraw/zinc/97/79/27/562977927.db2.gz CSESPDVPHOWLJZ-CDUMDVBJSA-N -1 3 478.575 0.870 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)[N-]Cc2ccccc2)[C@H]1O ZINC000013589095 562977948 /nfs/dbraw/zinc/97/79/48/562977948.db2.gz HTPXSAIAFDDZJS-SQDDPSDBSA-N -1 3 486.554 0.738 1 0 JCAFHM CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)[N-]S(C)(=O)=O ZINC000013780262 562991841 /nfs/dbraw/zinc/99/18/41/562991841.db2.gz LFYDTNGNBDVIGD-VQTJNVASSA-N -1 3 475.567 0.554 1 0 JCAFHM Cc1ccc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])o1 ZINC000013796457 562993230 /nfs/dbraw/zinc/99/32/30/562993230.db2.gz OBNIEVXBFTWVLU-HOCLYGCPSA-N -1 3 477.499 0.303 1 0 JCAFHM Cc1ccc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])o1 ZINC000013796461 562993256 /nfs/dbraw/zinc/99/32/56/562993256.db2.gz OBNIEVXBFTWVLU-ZBFHGGJFSA-N -1 3 477.499 0.303 1 0 JCAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013796466 562993244 /nfs/dbraw/zinc/99/32/44/562993244.db2.gz XKFYFSNOQRUIAO-HOCLYGCPSA-N -1 3 492.514 0.007 1 0 JCAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013796470 562993224 /nfs/dbraw/zinc/99/32/24/562993224.db2.gz XKFYFSNOQRUIAO-GDBMZVCRSA-N -1 3 492.514 0.007 1 0 JCAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013796475 562993202 /nfs/dbraw/zinc/99/32/02/562993202.db2.gz XKFYFSNOQRUIAO-GOEBONIOSA-N -1 3 492.514 0.007 1 0 JCAFHM NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H]([N-]S(=O)(=O)c3cccs3)C(=O)[O-])C2)cc1 ZINC000013796478 562993247 /nfs/dbraw/zinc/99/32/47/562993247.db2.gz OLXLBHFUXITJFU-HIFRSBDPSA-N -1 3 479.540 0.463 1 0 JCAFHM NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H]([N-]S(=O)(=O)c3cccs3)C(=O)[O-])C2)cc1 ZINC000013796482 562993237 /nfs/dbraw/zinc/99/32/37/562993237.db2.gz OLXLBHFUXITJFU-ZFWWWQNUSA-N -1 3 479.540 0.463 1 0 JCAFHM COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@@H]2C(=O)C(=O)[O-])cc1 ZINC000013797800 562993428 /nfs/dbraw/zinc/99/34/28/562993428.db2.gz BMKJAROLBFYRMM-KPZWWZAWSA-N -1 3 461.496 0.750 1 0 JCAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 ZINC000013803574 562994749 /nfs/dbraw/zinc/99/47/49/562994749.db2.gz VTKFSONVTHBFEO-YOEHRIQHSA-N -1 3 478.531 0.685 1 0 JCAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 ZINC000013803577 562994725 /nfs/dbraw/zinc/99/47/25/562994725.db2.gz VTKFSONVTHBFEO-PBHICJAKSA-N -1 3 478.531 0.685 1 0 JCAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803597 562994753 /nfs/dbraw/zinc/99/47/53/562994753.db2.gz FRCUMXSVNWAWGF-RDJZCZTQSA-N -1 3 492.558 0.830 1 0 JCAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCNc3ncc[nH]3)C2)C(=O)[O-])c(C)c1 ZINC000013803600 562994788 /nfs/dbraw/zinc/99/47/88/562994788.db2.gz FRCUMXSVNWAWGF-WBVHZDCISA-N -1 3 492.558 0.830 1 0 JCAFHM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[n-]c3=O)O[C@@H]12 ZINC000013829906 562999217 /nfs/dbraw/zinc/99/92/17/562999217.db2.gz FWUDIBZZCRFVDH-UNPKKMLVSA-N -1 3 470.498 0.786 1 0 JCAFHM CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[n-]c3=O)O[C@@H]12 ZINC000013830437 562999234 /nfs/dbraw/zinc/99/92/34/562999234.db2.gz BNTVMMYINBSHJK-ZSAUSMIDSA-N -1 3 454.455 0.246 1 0 JCAFHM COc1c(O)cc2c(OC)c3c(c([O-])c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2C)CC(=O)[C@]31O ZINC000014858591 563006446 /nfs/dbraw/zinc/00/64/46/563006446.db2.gz FGEKNLXFZXJGOO-MVEAFWJJSA-N -1 3 459.451 0.772 1 0 JCAFHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015060714 571730028 /nfs/dbraw/zinc/73/00/28/571730028.db2.gz ZMOZJTDOTOZVRT-UVVBHOOISA-N -1 3 458.419 0.915 1 0 endogenous,in-man JCAFHM CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015060715 571729823 /nfs/dbraw/zinc/72/98/23/571729823.db2.gz ZMOZJTDOTOZVRT-HMWDHGCWSA-N -1 3 458.419 0.915 1 0 endogenous,in-man JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000016051779 581097232 /nfs/dbraw/zinc/09/72/32/581097232.db2.gz HKHDKHYGWWMUEY-MOPGFXCFSA-N -1 3 458.563 0.986 1 0 JCAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)cc3c1OCCO3)[n-]c2=O ZINC000021289996 563016671 /nfs/dbraw/zinc/01/66/71/563016671.db2.gz AULPBRRYOQQZSY-UHFFFAOYSA-N -1 3 488.570 0.983 1 0 JCAFHM NC(=[NH2+])[N-]C(=O)CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])s1 ZINC000026146553 563022378 /nfs/dbraw/zinc/02/23/78/563022378.db2.gz BEQYLAVXNLFJGM-AWEZNQCLSA-N -1 3 461.500 0.800 1 0 JCAFHM CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccccc1)NC(=O)CC[C@@H](N)C(=O)OCC ZINC000026390678 563027195 /nfs/dbraw/zinc/02/71/95/563027195.db2.gz VXKHGGOAYBJJRY-HZPDHXFCSA-N -1 3 498.558 0.570 1 0 JCAFHM CCOC(=O)CNC(=O)[C@H](CSC(=O)N([O-])c1ccccc1)NC(=O)CC[C@@H](N)C(=O)OCC ZINC000026390682 563027185 /nfs/dbraw/zinc/02/71/85/563027185.db2.gz VXKHGGOAYBJJRY-CVEARBPZSA-N -1 3 498.558 0.570 1 0 JCAFHM CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC ZINC000026390686 563027214 /nfs/dbraw/zinc/02/72/14/563027214.db2.gz VXKHGGOAYBJJRY-JKSUJKDBSA-N -1 3 498.558 0.570 1 0 JCAFHM COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H]([N-]S(C)(=O)=O)[C@@H](O)[C@H]1O ZINC000026720261 563033800 /nfs/dbraw/zinc/03/38/00/563033800.db2.gz NUCBKNOJPICACS-NZWDVSGPSA-N -1 3 465.565 0.418 1 0 JCAFHM O=C(NC[C@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O)c1cc([O-])cc(O)c1 ZINC000027105117 563040221 /nfs/dbraw/zinc/04/02/21/563040221.db2.gz GFYKFGSJSBOLIA-JSAFQYNZSA-N -1 3 492.492 0.899 1 0 JCAFHM CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)[NH2+]C)C(=O)N[C@H](C)P(=O)([O-])[O-] ZINC000027324847 563042997 /nfs/dbraw/zinc/04/29/97/563042997.db2.gz JBAGDBFXESATDF-VGWMRTNUSA-N -1 3 450.517 0.830 1 0 JCAFHM COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@H]2C(=O)C(=O)[O-])cc1 ZINC000027519923 563044796 /nfs/dbraw/zinc/04/47/96/563044796.db2.gz BMKJAROLBFYRMM-SGTLLEGYSA-N -1 3 461.496 0.750 1 0 JCAFHM O=C([O-])C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C1=CC=CN(O)C1 ZINC000027523150 563045210 /nfs/dbraw/zinc/04/52/10/563045210.db2.gz YIMFXZVXWONEAZ-FQEVSTJZSA-N -1 3 455.515 0.199 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCCC2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000027617849 563047203 /nfs/dbraw/zinc/04/72/03/563047203.db2.gz YRUUGLUKUAGYBH-FIAIHSGVSA-N -1 3 464.548 0.480 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCCC2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000027617860 563047197 /nfs/dbraw/zinc/04/71/97/563047197.db2.gz YRUUGLUKUAGYBH-RNIZTFPLSA-N -1 3 464.548 0.480 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCCC2)[C@H]1O ZINC000027617866 563047166 /nfs/dbraw/zinc/04/71/66/563047166.db2.gz YRUUGLUKUAGYBH-BPAMBQHCSA-N -1 3 464.548 0.480 1 0 JCAFHM CCCC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618959 563047157 /nfs/dbraw/zinc/04/71/57/563047157.db2.gz SEQUMGVLXQFVAS-RHRATHSCSA-N -1 3 452.537 0.338 1 0 JCAFHM CCCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618964 563047185 /nfs/dbraw/zinc/04/71/85/563047185.db2.gz SEQUMGVLXQFVAS-URQYDQELSA-N -1 3 452.537 0.338 1 0 JCAFHM CCCC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618970 563047191 /nfs/dbraw/zinc/04/71/91/563047191.db2.gz SEQUMGVLXQFVAS-OZIGCIBSSA-N -1 3 452.537 0.338 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]Cc2ccccc2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000027620468 563047252 /nfs/dbraw/zinc/04/72/52/563047252.db2.gz HTPXSAIAFDDZJS-PJRJUOCSSA-N -1 3 486.554 0.738 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]Cc2ccccc2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000027620478 563047267 /nfs/dbraw/zinc/04/72/67/563047267.db2.gz HTPXSAIAFDDZJS-KOQFQKTKSA-N -1 3 486.554 0.738 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COC(=S)[N-]Cc2ccccc2)[C@H]1O ZINC000027620484 563047285 /nfs/dbraw/zinc/04/72/85/563047285.db2.gz HTPXSAIAFDDZJS-UQEZQTQMSA-N -1 3 486.554 0.738 1 0 JCAFHM CC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027623629 563047331 /nfs/dbraw/zinc/04/73/31/563047331.db2.gz FABRULMJHVBZGJ-NSKJNOKESA-N -1 3 458.928 0.211 1 0 JCAFHM CC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027623636 563047342 /nfs/dbraw/zinc/04/73/42/563047342.db2.gz FABRULMJHVBZGJ-OPYVMVOTSA-N -1 3 458.928 0.211 1 0 JCAFHM CC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027623642 563047317 /nfs/dbraw/zinc/04/73/17/563047317.db2.gz FABRULMJHVBZGJ-UGCTXDRPSA-N -1 3 458.928 0.211 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCC2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000027625545 563047430 /nfs/dbraw/zinc/04/74/30/563047430.db2.gz MSLJQVMLYRRSTP-RHRATHSCSA-N -1 3 450.521 0.090 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCC2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000027625554 563047418 /nfs/dbraw/zinc/04/74/18/563047418.db2.gz MSLJQVMLYRRSTP-OZIGCIBSSA-N -1 3 450.521 0.090 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCC2)[C@H]1O ZINC000027625560 563047456 /nfs/dbraw/zinc/04/74/56/563047456.db2.gz MSLJQVMLYRRSTP-URQYDQELSA-N -1 3 450.521 0.090 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCCCC2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000027626757 563047406 /nfs/dbraw/zinc/04/74/06/563047406.db2.gz CSESPDVPHOWLJZ-SODDHMGDSA-N -1 3 478.575 0.870 1 0 JCAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CCCCC2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000027626768 563047425 /nfs/dbraw/zinc/04/74/25/563047425.db2.gz CSESPDVPHOWLJZ-NXDVGTENSA-N -1 3 478.575 0.870 1 0 JCAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COC(=S)[N-]C2CCCCC2)[C@H]1O ZINC000027626774 563047412 /nfs/dbraw/zinc/04/74/12/563047412.db2.gz CSESPDVPHOWLJZ-SWQDORGXSA-N -1 3 478.575 0.870 1 0 JCAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc3ccccc3)[C@H](C)[C@@H]12 ZINC000028022658 563055304 /nfs/dbraw/zinc/05/53/04/563055304.db2.gz DXIRUJVPTOMPFH-JTWOFWSOSA-N -1 3 489.594 0.717 1 0 JCAFHM C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@H]1C ZINC000028227989 563058180 /nfs/dbraw/zinc/05/81/80/563058180.db2.gz OWTJCJLIZYMEDF-ZGNZKYAMSA-N -1 3 474.493 0.114 1 0 JCAFHM CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000028229307 563058233 /nfs/dbraw/zinc/05/82/33/563058233.db2.gz JQVGPPWAXQSINC-WNHJNPCNSA-N -1 3 480.631 0.915 1 0 JCAFHM NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@@H](NCc3ccccc3)C(=O)[O-])cc2c1 ZINC000028378542 563062824 /nfs/dbraw/zinc/06/28/24/563062824.db2.gz LPIULLLBJOGCKR-LJQANCHMSA-N -1 3 454.487 0.934 1 0 JCAFHM NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@H](NCc3ccccc3)C(=O)[O-])cc2c1 ZINC000028378549 563062790 /nfs/dbraw/zinc/06/27/90/563062790.db2.gz LPIULLLBJOGCKR-IBGZPJMESA-N -1 3 454.487 0.934 1 0 JCAFHM O=C(CCc1ccc2c(c1)OCCO2)c1c([O-])cc(Cl)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000028391056 563063550 /nfs/dbraw/zinc/06/35/50/563063550.db2.gz LBKNLPSWXKBZPU-DODNOZFWSA-N -1 3 496.896 0.811 1 0 JCAFHM COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[O-])C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 ZINC000028526467 563067983 /nfs/dbraw/zinc/06/79/83/563067983.db2.gz YURORGKOASJSBH-OVXHWVBHSA-N -1 3 457.483 0.134 1 0 JCAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)cc3c1OCO3)[n-]c2=O ZINC000028895682 563085680 /nfs/dbraw/zinc/08/56/80/563085680.db2.gz FVWRLEQUAAKWFE-UHFFFAOYSA-N -1 3 474.543 0.941 1 0 JCAFHM CCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@](C)(O)[C@@H]1O ZINC000029040310 563091396 /nfs/dbraw/zinc/09/13/96/563091396.db2.gz JMXZIPSOOCNSFV-VYIFLUPWSA-N -1 3 452.537 0.338 1 0 JCAFHM C[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@](C)(O)[C@@H]1O ZINC000029040319 563091365 /nfs/dbraw/zinc/09/13/65/563091365.db2.gz RYGIFFCNIBVJRY-HOUWJUEGSA-N -1 3 458.928 0.211 1 0 JCAFHM CCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@](C)(O)[C@@H]1O ZINC000029040323 563091381 /nfs/dbraw/zinc/09/13/81/563091381.db2.gz ZFTMOVFPLONUAZ-DIDGMBCJSA-N -1 3 486.982 0.991 1 0 JCAFHM CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(=O)[O-] ZINC000029049794 563092911 /nfs/dbraw/zinc/09/29/11/563092911.db2.gz RNCWFARPSQBYIU-MRXNPFEDSA-N -1 3 461.523 0.156 1 0 JCAFHM CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000029123114 563094144 /nfs/dbraw/zinc/09/41/44/563094144.db2.gz NRJZAOVJHXKFRI-TUFLPTIASA-N -1 3 488.585 0.860 1 0 JCAFHM CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1N)n1cc(F)c(=O)[n-]c1=O ZINC000029127901 563095955 /nfs/dbraw/zinc/09/59/55/563095955.db2.gz ICDDAOGRYLGTSD-SFHVURJKSA-N -1 3 464.475 0.791 1 0 JCAFHM CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1N)n1cc(F)c(=O)[n-]c1=O ZINC000029127902 563095944 /nfs/dbraw/zinc/09/59/44/563095944.db2.gz ICDDAOGRYLGTSD-GOSISDBHSA-N -1 3 464.475 0.791 1 0 JCAFHM Cn1cnc(S(=O)(=O)[N-][C@@H]2Cc3cc(Br)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128372 563096206 /nfs/dbraw/zinc/09/62/06/563096206.db2.gz FJDWFBCDBMPKIJ-CQSZACIVSA-N -1 3 480.348 0.748 1 0 JCAFHM Cn1cnc(S(=O)(=O)[N-][C@H]2Cc3cc(Br)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128373 563096227 /nfs/dbraw/zinc/09/62/27/563096227.db2.gz FJDWFBCDBMPKIJ-AWEZNQCLSA-N -1 3 480.348 0.748 1 0 JCAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc3ccccc3)[C@H](C)[C@@H]12 ZINC000029401080 563102519 /nfs/dbraw/zinc/10/25/19/563102519.db2.gz DXIRUJVPTOMPFH-CHPZEFIJSA-N -1 3 489.594 0.717 1 0 JCAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc3ccccc3)[C@H](C)[C@H]12 ZINC000029401085 563102498 /nfs/dbraw/zinc/10/24/98/563102498.db2.gz DXIRUJVPTOMPFH-JYBYVIFFSA-N -1 3 489.594 0.717 1 0 JCAFHM CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029406305 563102923 /nfs/dbraw/zinc/10/29/23/563102923.db2.gz YDTYEHGCPYDFRL-PYBDPKJDSA-N -1 3 455.577 0.520 1 0 JCAFHM CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029406308 563102906 /nfs/dbraw/zinc/10/29/06/563102906.db2.gz YDTYEHGCPYDFRL-WALIHTMFSA-N -1 3 455.577 0.520 1 0 JCAFHM COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000032017122 563109315 /nfs/dbraw/zinc/10/93/15/563109315.db2.gz MAJRXOIKRQADHG-KATKMMILSA-N -1 3 487.377 0.679 1 0 JCAFHM COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000032017124 563109299 /nfs/dbraw/zinc/10/92/99/563109299.db2.gz MAJRXOIKRQADHG-OKILSMPDSA-N -1 3 487.377 0.679 1 0 JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000034016419 563111828 /nfs/dbraw/zinc/11/18/28/563111828.db2.gz DSEQCUGXKCOSSU-MOPGFXCFSA-N -1 3 456.547 0.762 1 0 in-vitro JCAFHM N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])n1 ZINC000034689210 563114613 /nfs/dbraw/zinc/11/46/13/563114613.db2.gz OVQWFZKRHDTPOD-ZBFHGGJFSA-N -1 3 462.576 0.824 1 0 JCAFHM O=CN([O-])C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cnccn1 ZINC000034873201 563117226 /nfs/dbraw/zinc/11/72/26/563117226.db2.gz VZDZRBPANNWEDI-MJGOQNOKSA-N -1 3 460.535 0.880 1 0 JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2CSCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107675 563122257 /nfs/dbraw/zinc/12/22/57/563122257.db2.gz CVXTYANSLXWBAU-MSOLQXFVSA-N -1 3 476.603 0.897 1 0 JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107676 563122310 /nfs/dbraw/zinc/12/23/10/563122310.db2.gz NGBYJTYPQOSTRK-VGSWGCGISA-N -1 3 476.603 0.897 1 0 JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2COCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107680 563122270 /nfs/dbraw/zinc/12/22/70/563122270.db2.gz ZPKLFVDLNHYURJ-MSOLQXFVSA-N -1 3 460.535 0.180 1 0 JCAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2CCNN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107702 563122276 /nfs/dbraw/zinc/12/22/76/563122276.db2.gz XLGQBSAFMBZUFQ-MSOLQXFVSA-N -1 3 459.551 0.101 1 0 JCAFHM CN(C)C(=O)c1cn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)n([N-]S(C)(=O)=O)c3=O)cn1 ZINC000038211003 563133201 /nfs/dbraw/zinc/13/32/01/563133201.db2.gz BCRYTRWMGCEAHQ-UHFFFAOYSA-N -1 3 460.394 0.512 1 0 JCAFHM CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2c([O-])cc3c(c2O)C(=O)CCCCC[C@H](C)OC(=O)C3)O[C@@H]1CO ZINC000038270169 563133745 /nfs/dbraw/zinc/13/37/45/563133745.db2.gz HXJBLFXQRFNFKE-QFFPOSIXSA-N -1 3 484.498 0.552 1 0 JCAFHM COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(C)=O)cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)ccc1[O-] ZINC000038348217 563133959 /nfs/dbraw/zinc/13/39/59/563133959.db2.gz BJONPLWCFOWHSD-ZFVIQDPVSA-N -1 3 478.450 0.655 1 0 JCAFHM COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c2[O-])cc1 ZINC000038911355 560081750 /nfs/dbraw/zinc/08/17/50/560081750.db2.gz XKNZYDKRYPYTHS-IJLXDYNCSA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1 ZINC000040424618 563142999 /nfs/dbraw/zinc/14/29/99/563142999.db2.gz JNNRILAYMZYEQB-FZFRBNDOSA-N -1 3 476.434 0.362 1 0 JCAFHM COc1cc2oc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc([O-])c-2c(=O)c1OC ZINC000040916831 563155760 /nfs/dbraw/zinc/15/57/60/563155760.db2.gz RETJLKUBHXTIGH-RWMNSCGUSA-N -1 3 476.434 0.362 1 0 JCAFHM CN(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@H]21 ZINC000040917408 563155927 /nfs/dbraw/zinc/15/59/27/563155927.db2.gz CBVHABPIJRFHAV-UKRRQHHQSA-N -1 3 497.599 0.955 1 0 JCAFHM CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(F)c(=O)[n-]c2=O)cc1 ZINC000040949671 563159200 /nfs/dbraw/zinc/15/92/00/563159200.db2.gz DIWWTFMKHXOUEE-UHFFFAOYSA-N -1 3 484.506 0.872 1 0 JCAFHM CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(=O)c3c([O-])c4c(cc3[C@@H]21)OCO4 ZINC000043552757 563170394 /nfs/dbraw/zinc/17/03/94/563170394.db2.gz NIYPYQHPQZOVBN-OFQJPCHDSA-N -1 3 493.421 0.057 1 0 JCAFHM [NH3+]CCCC[C@H]1C(=O)Nc2ccc([O-])cc2C(=O)N1[C@H](C(=O)NCC(=O)[O-])c1cccnc1 ZINC000045289336 563184624 /nfs/dbraw/zinc/18/46/24/563184624.db2.gz RFKHLJLVRCQLEA-HKUYNNGSSA-N -1 3 455.471 0.621 1 0 JCAFHM [NH3+]CCCC[C@H]1C(=O)Nc2ccc([O-])cc2C(=O)N1[C@@H](C(=O)NCC(=O)[O-])c1cccnc1 ZINC000045289339 563184660 /nfs/dbraw/zinc/18/46/60/563184660.db2.gz RFKHLJLVRCQLEA-PKOBYXMFSA-N -1 3 455.471 0.621 1 0 JCAFHM O=C(NC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O)c1cc([O-])cc(O)c1 ZINC000049015609 563197319 /nfs/dbraw/zinc/19/73/19/563197319.db2.gz GFYKFGSJSBOLIA-AGFSROSKSA-N -1 3 492.492 0.899 1 0 JCAFHM CN(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCC[C@H]21 ZINC000049552094 563203007 /nfs/dbraw/zinc/20/30/07/563203007.db2.gz CBVHABPIJRFHAV-DZGCQCFKSA-N -1 3 497.599 0.955 1 0 JCAFHM CN(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000049552095 563203032 /nfs/dbraw/zinc/20/30/32/563203032.db2.gz CBVHABPIJRFHAV-ZFWWWQNUSA-N -1 3 497.599 0.955 1 0 JCAFHM CN(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21 ZINC000049552096 563203021 /nfs/dbraw/zinc/20/30/21/563203021.db2.gz CBVHABPIJRFHAV-HIFRSBDPSA-N -1 3 497.599 0.955 1 0 JCAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc([C@]4(C)NC(=O)NC4=O)cc3)NC(=O)[N-]C1=O)C2 ZINC000058583215 563207862 /nfs/dbraw/zinc/20/78/62/563207862.db2.gz VSLRQFPPNAAJGK-GOTSBHOMSA-N -1 3 463.450 0.441 1 0 JCAFHM COc1c(O)cc2c(OC)c3c(c([O-])c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2C)CC(=O)[C@@]31O ZINC000058593744 563208351 /nfs/dbraw/zinc/20/83/51/563208351.db2.gz FGEKNLXFZXJGOO-XNPOVGOASA-N -1 3 459.451 0.772 1 0 JCAFHM CN1CCC[C@@H]1C(=O)NC/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 ZINC000058603522 563208426 /nfs/dbraw/zinc/20/84/26/563208426.db2.gz QCXLPHYWFHGXKW-ZKPKEMSMSA-N -1 3 484.578 0.734 1 0 JCAFHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000058603703 563208434 /nfs/dbraw/zinc/20/84/34/563208434.db2.gz KUPFYXAEVCLKJD-YMQHIKHWSA-N -1 3 468.411 0.667 1 0 JCAFHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1 ZINC000059586513 560082784 /nfs/dbraw/zinc/08/27/84/560082784.db2.gz JNNRILAYMZYEQB-RWMNSCGUSA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1cc(C(=O)OC[C@H]2C[C@@H](Oc3ccc(O)cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-] ZINC000070455131 291438905 /nfs/dbraw/zinc/43/89/05/291438905.db2.gz UTHJOJGQLZELEA-GLIMVMAASA-N -1 3 480.466 0.831 1 0 biogenic,in-vitro JCAFHM COc1cc2oc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3)cc([O-])c-2c(=O)c1OC ZINC000085490894 565126936 /nfs/dbraw/zinc/12/69/36/565126936.db2.gz GLTCTFBPNQJRQT-UTMPCQRGSA-N -1 3 492.433 0.067 1 0 biogenic,in-vitro JCAFHM COc1cc(C(=O)OC[C@H]2O[C@H](Oc3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1[O-] ZINC000085540856 291438292 /nfs/dbraw/zinc/43/82/92/291438292.db2.gz KDMAVPMMVXQQGH-MZSWFSNMSA-N -1 3 496.465 0.470 1 0 biogenic,in-vitro JCAFHM COc1cc(=O)c2c([O-])cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc-2c1OC ZINC000085645158 560067165 /nfs/dbraw/zinc/06/71/65/560067165.db2.gz UIDKZSCQWVGRNB-KBIFTLOXSA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1cc2c(cc1O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31 ZINC000095099659 560062211 /nfs/dbraw/zinc/06/22/11/560062211.db2.gz PHJWMWWKWBKFQU-RRNAUWOYSA-N -1 3 489.477 0.090 1 0 biogenic,in-vitro JCAFHM COc1cc2c(cc1O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C[C@H]1NCCc3cc(OC)c(O)c-2c31 ZINC000095099660 560062239 /nfs/dbraw/zinc/06/22/39/560062239.db2.gz PHJWMWWKWBKFQU-IINSYHPCSA-N -1 3 489.477 0.090 1 0 biogenic,in-vitro JCAFHM COc1cc2c(cc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31 ZINC000095099661 291440100 /nfs/dbraw/zinc/44/01/00/291440100.db2.gz PHJWMWWKWBKFQU-ZSBSPWPOSA-N -1 3 489.477 0.090 1 0 biogenic,in-vitro JCAFHM COc1cc2c(cc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C[C@H]1NCCc3cc(OC)c(O)c-2c31 ZINC000095099662 560062201 /nfs/dbraw/zinc/06/22/01/560062201.db2.gz PHJWMWWKWBKFQU-LTAJZJAWSA-N -1 3 489.477 0.090 1 0 biogenic,in-vitro JCAFHM COc1ccccc1-c1cc([O-])c2c(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c-2o1 ZINC000095910619 560058589 /nfs/dbraw/zinc/05/85/89/560058589.db2.gz ZQSIKQQCMJOPGE-PUIBNRJISA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1 ZINC000095910731 560058407 /nfs/dbraw/zinc/05/84/07/560058407.db2.gz JNNRILAYMZYEQB-NGFCOXQJSA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c(=O)c-3c2[O-])cc1 ZINC000095913700 560056460 /nfs/dbraw/zinc/05/64/60/560056460.db2.gz XKNZYDKRYPYTHS-YWPLBBIESA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COc1cc(=O)c2c([O-])cc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc-2c1OC ZINC000095918688 560055195 /nfs/dbraw/zinc/05/51/95/560055195.db2.gz UIDKZSCQWVGRNB-YZBMOXFKSA-N -1 3 476.434 0.362 1 0 biogenic,in-vitro JCAFHM COCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-] ZINC000004004079 562931832 /nfs/dbraw/zinc/93/18/32/562931832.db2.gz XXZBDXWTSMSKRM-UHFFFAOYSA-N -1 3 451.501 0.432 3 0 JCAFHM Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)C3)CC2)c1 ZINC000004035818 562932043 /nfs/dbraw/zinc/93/20/43/562932043.db2.gz WAHJCGJGSSFJSM-GOSISDBHSA-N -1 3 489.598 0.738 3 0 JCAFHM Cc1ccc(C)c(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)C3)CC2)c1 ZINC000004035819 562932049 /nfs/dbraw/zinc/93/20/49/562932049.db2.gz WAHJCGJGSSFJSM-SFHVURJKSA-N -1 3 489.598 0.738 3 0 JCAFHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 ZINC000004057270 562932102 /nfs/dbraw/zinc/93/21/02/562932102.db2.gz FBCUHJFTIPTIOS-HNNXBMFYSA-N -1 3 495.989 0.775 3 0 JCAFHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 ZINC000004057271 562932107 /nfs/dbraw/zinc/93/21/07/562932107.db2.gz FBCUHJFTIPTIOS-OAHLLOKOSA-N -1 3 495.989 0.775 3 0 JCAFHM COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000008671802 524359589 /nfs/dbraw/zinc/35/95/89/524359589.db2.gz FQBFAIQEBPATMF-UHFFFAOYSA-N -1 3 450.517 0.978 3 0 JCAFHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000033362994 563110507 /nfs/dbraw/zinc/11/05/07/563110507.db2.gz YEDPMDMBHUTFOD-UHFFFAOYSA-N -1 3 475.571 0.117 3 0 JCAFHM