smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1OCC/C1=C\c1cc(O)c(O)c(CSc2ccc([N+](=O)[O-])cc2)c1 ZINC000033984379 203931488 /nfs/dbraw/zinc/93/14/88/203931488.db2.gz IBPQZZQVKYXRLG-KPKJPENVSA-N 0 0 373.386 3.629 10 10 FHCERN CC(C)CC(=O)NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000003079109 204078389 /nfs/dbraw/zinc/07/83/89/204078389.db2.gz AUAIOYOCWHRNEV-WQLSENKSSA-N 0 0 354.884 3.619 10 10 FHCERN CCOC(=O)c1cccc(N2C(=O)/C(=C\c3cccnc3)SC2=S)c1 ZINC000005656762 204219357 /nfs/dbraw/zinc/21/93/57/204219357.db2.gz LBDSCAAZIWOSOZ-OQLLNIDSSA-N 0 0 370.455 3.664 10 10 FHCERN COC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(O)c3)SC2=S)cc1 ZINC000005742815 204223079 /nfs/dbraw/zinc/22/30/79/204223079.db2.gz XOUSYPOXOMXEPG-XNTDXEJSSA-N 0 0 371.439 3.585 10 10 FHCERN CCS(=O)(=O)Nc1cc(-c2c(O)ccc3ccccc32)c(O)cc1C ZINC000011635034 206331528 /nfs/dbraw/zinc/33/15/28/206331528.db2.gz QMZRWQBUZNRSCE-UHFFFAOYSA-N 0 0 357.431 3.988 10 10 FHCERN CCC[C@H](C)c1n[nH]c2c1CN(Cc1ccc3c(c1)OCCN3C)CC2 ZINC000019953903 570907825 /nfs/dbraw/zinc/90/78/25/570907825.db2.gz MNGRZVKYEPYGMT-HNNXBMFYSA-N 0 0 354.498 3.700 10 10 FHCERN Cc1noc([C@H](NCc2ccc(N3CCCCC3)cc2)C2CCOCC2)n1 ZINC000328628756 571324979 /nfs/dbraw/zinc/32/49/79/571324979.db2.gz OBCZYZNKHUIGKW-HXUWFJFHSA-N 0 0 370.497 3.626 10 10 FHCERN Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000002308777 204033444 /nfs/dbraw/zinc/03/34/44/204033444.db2.gz JWYDSNMKBRZEJJ-NSIKDUERSA-N 0 0 366.273 3.746 10 10 FHCERN COC(=O)CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)SC1=S ZINC000040937863 205085381 /nfs/dbraw/zinc/08/53/81/205085381.db2.gz PGBCSNIHDLOPPN-SDNWHVSQSA-N 0 0 363.504 3.748 10 10 FHCERN CCOc1ccc(CCN2C(=O)[C@H](CC)SC2=S)cc1OCC ZINC000003615823 203920033 /nfs/dbraw/zinc/92/00/33/203920033.db2.gz IBJUAIAZODBQER-HNNXBMFYSA-N 0 0 353.509 3.665 10 10 FHCERN CC(C)CC(=O)NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000003079107 204078379 /nfs/dbraw/zinc/07/83/79/204078379.db2.gz MNTSETDKMKKBDE-WQLSENKSSA-N 0 0 354.884 3.619 10 10 FHCERN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C/c1ccccc1F ZINC000006172138 204239485 /nfs/dbraw/zinc/23/94/85/204239485.db2.gz DLNXDOYBTRQBIW-NBVRZTHBSA-N 0 0 365.404 3.741 10 10 FHCERN COc1ccc(CN(Cc2ccccn2)C(=S)NCc2ccco2)cc1 ZINC000006368690 204246113 /nfs/dbraw/zinc/24/61/13/204246113.db2.gz DGTUETHUGALANG-UHFFFAOYSA-N 0 0 367.474 3.760 10 10 FHCERN COC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(O)cc3)SC2=S)cc1 ZINC000040847141 205083155 /nfs/dbraw/zinc/08/31/55/205083155.db2.gz QKJGMLUELMKXGB-XNTDXEJSSA-N 0 0 371.439 3.585 10 10 FHCERN Cc1ccsc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O ZINC000040940536 205084738 /nfs/dbraw/zinc/08/47/38/205084738.db2.gz YWIYVGMLEFSKOH-NTEUORMPSA-N 0 0 374.512 3.911 10 10 FHCERN CN(C)c1ccc(CNC(=O)CCc2conc2-c2ccccc2F)cc1 ZINC000065213634 205325510 /nfs/dbraw/zinc/32/55/10/205325510.db2.gz WUFRRJGWAIXKKJ-UHFFFAOYSA-N 0 0 367.424 3.796 10 10 FHCERN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000005394874 206193413 /nfs/dbraw/zinc/19/34/13/206193413.db2.gz CUZXCBZZPAOACN-DAYGRLMNSA-N 0 0 360.866 3.814 10 10 FHCERN CCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC)cc3)C2=N)S1 ZINC000041083119 571107015 /nfs/dbraw/zinc/10/70/15/571107015.db2.gz RTGJIHOHILXLJH-OVZHKCSHSA-N 0 0 356.451 3.895 10 10 FHCERN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC=C(c3ccc(F)cc3)N21 ZINC000041083584 571107049 /nfs/dbraw/zinc/10/70/49/571107049.db2.gz XUHRJJCZXAYARY-ATNGQLTKSA-N 0 0 365.389 3.836 10 10 FHCERN COC(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3)SC2=S)cc1 ZINC000005742818 204223273 /nfs/dbraw/zinc/22/32/73/204223273.db2.gz VCWVGKBLNQZBND-RVDMUPIBSA-N 0 0 355.440 3.879 10 10 FHCERN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccc1 ZINC000005774540 204224030 /nfs/dbraw/zinc/22/40/30/204224030.db2.gz NQOBHGWCICRENE-GDNBJRDFSA-N 0 0 372.446 3.666 10 10 FHCERN COc1ccc(C2=C/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)c(OC)c1 ZINC000006625335 204257154 /nfs/dbraw/zinc/25/71/54/204257154.db2.gz KPMNTTTZEIOJMJ-NTEUORMPSA-N 0 0 368.385 3.702 10 10 FHCERN Nc1ccc(CCC(=O)Nc2c(F)cc(F)cc2Br)cc1 ZINC000038051676 204788891 /nfs/dbraw/zinc/78/88/91/204788891.db2.gz WTYZSQQZHUVAFN-UHFFFAOYSA-N 0 0 355.182 3.881 10 10 FHCERN Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000035640480 204997140 /nfs/dbraw/zinc/99/71/40/204997140.db2.gz CTLLBACJPKKCNK-PTNGSMBKSA-N 0 0 372.471 3.818 10 10 FHCERN CC(C)COC(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000040888930 205083878 /nfs/dbraw/zinc/08/38/78/205083878.db2.gz UBOBHTGOGFAGSU-ZLRVCTSNSA-N 0 0 361.488 3.643 10 10 FHCERN COC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)n(-c2ccccc2F)c1C ZINC000105639301 206008626 /nfs/dbraw/zinc/00/86/26/206008626.db2.gz IWNIHTGRYQRZLG-KRWDZBQOSA-N 0 0 360.429 3.551 10 10 FHCERN CC(=O)[C@H](N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C ZINC000111414249 206084959 /nfs/dbraw/zinc/08/49/59/206084959.db2.gz UVCNYGKGCXIZDV-UNEBPCJRSA-N 0 0 354.366 3.892 10 10 FHCERN CC(=O)[C@H](N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C ZINC000111414251 206085227 /nfs/dbraw/zinc/08/52/27/206085227.db2.gz UVCNYGKGCXIZDV-UAFUQJIBSA-N 0 0 354.366 3.892 10 10 FHCERN N=C1/C(=C/c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC=NN21 ZINC000041076630 571106781 /nfs/dbraw/zinc/10/67/81/571106781.db2.gz AUDQXZNQLJRRGD-TUWMJTPHSA-N 0 0 368.443 3.821 10 10 FHCERN COc1ccc(OC)c(/C=C2\C=C(c3cc(OC)ccc3OC)OC2=O)c1 ZINC000000843816 203956949 /nfs/dbraw/zinc/95/69/49/203956949.db2.gz PLLZQGXPDXFRBU-NTEUORMPSA-N 0 0 368.385 3.702 10 10 FHCERN COC(=O)CCCCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000001768418 204018325 /nfs/dbraw/zinc/01/83/25/204018325.db2.gz NCFQXRCXKNXHKS-QINSGFPZSA-N 0 0 363.504 3.930 10 10 FHCERN CN(C)c1ccc([C@H](n2nnc3ccccc32)C2(O)CCCCC2)cc1 ZINC000005328606 204203144 /nfs/dbraw/zinc/20/31/44/204203144.db2.gz XDVMWWJBEZSFMD-FQEVSTJZSA-N 0 0 350.466 3.782 10 10 FHCERN O=S1(=O)C=C[C@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C1 ZINC000040166921 205061630 /nfs/dbraw/zinc/06/16/30/205061630.db2.gz ZDSILXYYOVMEET-BZROSYFNSA-N 0 0 372.475 3.699 10 10 FHCERN CC(=O)[C@@H](N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C ZINC000111414256 206085055 /nfs/dbraw/zinc/08/50/55/206085055.db2.gz UVCNYGKGCXIZDV-SGRLSNSRSA-N 0 0 354.366 3.892 10 10 FHCERN N=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC=NN21 ZINC000033457397 570553586 /nfs/dbraw/zinc/55/35/86/570553586.db2.gz NZSHZHFNWKEURX-UZIRPGAUSA-N 0 0 356.794 3.849 10 10 FHCERN CC1=NN2C(=NC(=O)/C(=C\c3cccn3-c3c(C)cccc3C)C2=N)S1 ZINC000041108078 571107535 /nfs/dbraw/zinc/10/75/35/571107535.db2.gz UMCGRYMMMVELDE-CKLXWILVSA-N 0 0 363.446 3.733 10 10 FHCERN COc1ccc(CN(Cc2ccncc2)C(=S)NCc2ccco2)cc1 ZINC000006368819 204245844 /nfs/dbraw/zinc/24/58/44/204245844.db2.gz GBLUYEOVEJZJEQ-UHFFFAOYSA-N 0 0 367.474 3.760 10 10 FHCERN COC(=O)CCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000040867571 205083078 /nfs/dbraw/zinc/08/30/78/205083078.db2.gz NJABPZWOYPBZPX-PTNGSMBKSA-N 0 0 357.456 3.604 10 10 FHCERN C[C@]1(NC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CCS(=O)(=O)C1 ZINC000018140074 206087827 /nfs/dbraw/zinc/08/78/27/206087827.db2.gz HSLPSUYZJSUFGI-VEGAHXMMSA-N 0 0 372.450 3.801 10 10 FHCERN CCOc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OCC(C)C ZINC000041078373 571107021 /nfs/dbraw/zinc/10/70/21/571107021.db2.gz SRXAQQDPDQNQPS-BWBJDPRYSA-N 0 0 369.421 3.570 10 10 FHCERN Cc1ccc(C(=O)Oc2ccc(C=C3SC(=S)NC3=O)cc2)cc1 ZINC000008372271 204328547 /nfs/dbraw/zinc/32/85/47/204328547.db2.gz YKKDTEIQEZBSGH-XNTDXEJSSA-N 0 0 355.440 3.703 10 10 FHCERN Cc1ccc(NC(=O)[C@@H](C)N2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000015045999 204598617 /nfs/dbraw/zinc/59/86/17/204598617.db2.gz BYQKIBCGBKDSCZ-DYTQJMLRSA-N 0 0 372.471 3.816 10 10 FHCERN CCOC(=O)CCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000040888626 205083960 /nfs/dbraw/zinc/08/39/60/205083960.db2.gz UXWNYIJSWQQOJB-VBKFSLOCSA-N 0 0 371.483 3.994 10 10 FHCERN CN(C)c1cccc(NC(=O)c2cccc(I)c2)c1 ZINC000095082353 205721608 /nfs/dbraw/zinc/72/16/08/205721608.db2.gz GEXIBBVSECJEJE-UHFFFAOYSA-N 0 0 366.202 3.610 10 10 FHCERN CCC[C@@H](C)c1n[nH]c2c1CN(Cc1ccc3c(c1)OCCN3C)CC2 ZINC000019953898 570907672 /nfs/dbraw/zinc/90/76/72/570907672.db2.gz MNGRZVKYEPYGMT-OAHLLOKOSA-N 0 0 354.498 3.700 10 10 FHCERN CCc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2N=CSC2=NC1=O ZINC000041076637 571106787 /nfs/dbraw/zinc/10/67/87/571106787.db2.gz BNJFTQBVACPUHS-CKLXWILVSA-N 0 0 363.446 3.597 10 10 FHCERN Cc1nc2ccc(NC(=O)Cc3ccccn3)cc2n1Cc1ccc(N)cc1 ZINC000211680432 206340331 /nfs/dbraw/zinc/34/03/31/206340331.db2.gz QPOODPOWRALMMD-UHFFFAOYSA-N 0 0 371.444 3.551 10 10 FHCERN O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000096635057 132377820 /nfs/dbraw/zinc/37/78/20/132377820.db2.gz YIHKFLDVUQQNCI-QGOAFFKASA-N 0 0 368.820 3.521 10 10 FHCERN Cc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c(C)n1-c1ccccc1C ZINC000033369001 571237718 /nfs/dbraw/zinc/23/77/18/571237718.db2.gz JJGFRKXBCJVEED-KTVYXKAUSA-N 0 0 363.446 3.652 10 10 FHCERN Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(N)cc4)cc3C2=O)cc1 ZINC000005127504 207083872 /nfs/dbraw/zinc/08/38/72/207083872.db2.gz CQBVKBBTEZKNKE-UHFFFAOYSA-N 0 0 371.396 3.630 10 10 FHCERN Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000035640482 208133905 /nfs/dbraw/zinc/13/39/05/208133905.db2.gz HAOZBJOJJLTEDF-PTNGSMBKSA-N 0 0 372.471 3.818 10 10 FHCERN COC(=O)CCCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S ZINC000040885054 208272610 /nfs/dbraw/zinc/27/26/10/208272610.db2.gz LWYGXPXWUMZOAC-WQLSENKSSA-N 0 0 373.858 3.634 10 10 FHCERN CC(C)COC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000040884736 208272697 /nfs/dbraw/zinc/27/26/97/208272697.db2.gz FADAVATVJBRONN-QPEQYQDCSA-N 0 0 369.895 3.740 10 10 FHCERN COc1cc2c(cc1OC)/C(=C/C=C\c1ccc(N(C)C)cc1)C(=O)N2 ZINC000096835788 209159361 /nfs/dbraw/zinc/15/93/61/209159361.db2.gz MNVANJSTPUUGCD-MLCADPBQSA-N 0 0 350.418 3.819 10 10 FHCERN CC1=NN2C(=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=N)S1 ZINC000041108060 206661519 /nfs/dbraw/zinc/66/15/19/206661519.db2.gz CPIVMJYHTQNPGZ-PYDVBCTCSA-N 0 0 369.837 3.770 10 10 FHCERN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)cc3O)SC2=S)cc1 ZINC000005513765 207103434 /nfs/dbraw/zinc/10/34/34/207103434.db2.gz MZJTZZCNXNDOGY-SXGWCWSVSA-N 0 0 373.455 3.815 10 10 FHCERN COC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1 ZINC000006179948 207132706 /nfs/dbraw/zinc/13/27/06/207132706.db2.gz WBGMXNNHEGMANX-LCYFTJDESA-N 0 0 361.469 3.941 10 10 FHCERN CCOC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100249957 209211995 /nfs/dbraw/zinc/21/19/95/209211995.db2.gz MZFUWNXWIDAUBX-LFIBNONCSA-N 0 0 357.797 3.738 10 10 FHCERN COc1ccc(N2CCN(C(=O)c3c[nH]c4cc(Cl)ccc34)CC2)cc1 ZINC000034964875 132377931 /nfs/dbraw/zinc/37/79/31/132377931.db2.gz KYRHEZKZWFODMH-UHFFFAOYSA-N 0 0 369.852 3.792 10 10 FHCERN CC(C)CNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1ccccn1 ZINC000005843990 207119647 /nfs/dbraw/zinc/11/96/47/207119647.db2.gz MOYDABINLNRKGH-UHFFFAOYSA-N 0 0 356.539 3.680 10 10 FHCERN COc1ccc(C2=C/C(=C\c3cccc(OC)c3OC)C(=O)O2)c(OC)c1 ZINC000006625359 207150624 /nfs/dbraw/zinc/15/06/24/207150624.db2.gz YXINWDKBGYGATQ-GXDHUFHOSA-N 0 0 368.385 3.702 10 10 FHCERN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(Nc2ccc(F)cc2)o1 ZINC000006995963 207182876 /nfs/dbraw/zinc/18/28/76/207182876.db2.gz QZSZHUUZFCTPRY-UHFFFAOYSA-N 0 0 357.337 3.916 10 10 FHCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040166920 208241635 /nfs/dbraw/zinc/24/16/35/208241635.db2.gz XKJAEIXOCKTLAD-FVGNFYTDSA-N 0 0 356.407 3.534 10 10 FHCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)N[C@H]1C=CS(=O)(=O)C1 ZINC000040166919 208242136 /nfs/dbraw/zinc/24/21/36/208242136.db2.gz XKJAEIXOCKTLAD-BZROSYFNSA-N 0 0 356.407 3.534 10 10 FHCERN COCCn1c(C)cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)c1C ZINC000002830642 206938239 /nfs/dbraw/zinc/93/82/39/206938239.db2.gz YYYOVLVFXFDHMA-YVLHZVERSA-N 0 0 373.840 3.502 10 10 FHCERN CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccccc3)cc2)SC1=S ZINC000008375443 207231294 /nfs/dbraw/zinc/23/12/94/207231294.db2.gz GKNISENWPITZIM-PTNGSMBKSA-N 0 0 354.456 3.770 10 10 FHCERN C[C@H](Nc1cccc(I)c1)c1ccc(O)cc1O ZINC000020478919 207740660 /nfs/dbraw/zinc/74/06/60/207740660.db2.gz ZDIXBBCAFJOUTG-VIFPVBQESA-N 0 0 355.175 3.876 10 10 FHCERN CCC[C@@H](Oc1ccc(N)cc1)C(=O)c1ccc(OC)c(OC)c1OC ZINC000040353967 208247220 /nfs/dbraw/zinc/24/72/20/208247220.db2.gz YPZCKCIRPSQFPA-MRXNPFEDSA-N 0 0 359.422 3.725 10 10 FHCERN CCN(CC)c1ccc2c(c1)O[C@]1(C=C2)C(=O)N(C)c2ccccc2N1C ZINC000111876445 535689118 /nfs/dbraw/zinc/68/91/18/535689118.db2.gz ZXYGXVPPZLKHDH-JOCHJYFZSA-N 0 0 363.461 3.748 10 10 FHCERN Cc1ccccc1NC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015045635 207540530 /nfs/dbraw/zinc/54/05/30/207540530.db2.gz XFXXMKQNKBONJZ-DYTQJMLRSA-N 0 0 372.471 3.816 10 10 FHCERN COc1ccc(N2CCN(C(=O)c3csc4c3CC[C@@H](C)C4)CC2)cc1 ZINC000070718993 536690936 /nfs/dbraw/zinc/69/09/36/536690936.db2.gz JAQGMTRHZNQADL-OAHLLOKOSA-N 0 0 370.518 3.844 10 10 FHCERN Cc1nn2c(/C=C3\SC(=S)N(C)C3=O)c(-c3ccccc3)nc2s1 ZINC000041074253 206659752 /nfs/dbraw/zinc/65/97/52/206659752.db2.gz FPJBFGIDNHOYAX-WQLSENKSSA-N 0 0 372.500 3.597 10 10 FHCERN CCOC(=O)CCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S ZINC000040885058 208272128 /nfs/dbraw/zinc/27/21/28/208272128.db2.gz MVGQGVMOLJRBGR-WQLSENKSSA-N 0 0 373.858 3.634 10 10 FHCERN O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1Cc1ccccc1 ZINC000027533838 571312958 /nfs/dbraw/zinc/31/29/58/571312958.db2.gz JZDYATWMIFGBGT-XNTDXEJSSA-N 0 0 351.456 3.964 10 10 FHCERN CC1=NN2C(=NC(=O)/C(=C\c3ccc(SCc4ccco4)o3)C2=N)S1 ZINC000041108167 206661351 /nfs/dbraw/zinc/66/13/51/206661351.db2.gz YQPJUFWXJPPDJB-DICXTUCDSA-N 0 0 372.431 3.804 10 10 FHCERN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000006172087 207131790 /nfs/dbraw/zinc/13/17/90/207131790.db2.gz ALNIUWXIRCFCCD-MHWRWJLKSA-N 0 0 357.793 3.806 10 10 FHCERN Cc1cc(C2=NN(c3ccccc3)C(=O)/C2=C\c2sccc2C)n(C)n1 ZINC000035678339 208134209 /nfs/dbraw/zinc/13/42/09/208134209.db2.gz VOAXEIUSSIHXIV-VBKFSLOCSA-N 0 0 362.458 3.933 10 10 FHCERN COc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3C)CC2)cc1 ZINC000058523811 136132024 /nfs/dbraw/zinc/13/20/24/136132024.db2.gz ZDZDDOQABKBUSC-UHFFFAOYSA-N 0 0 362.477 3.512 10 10 FHCERN Cc1cccc(NCN2C(=O)/C(=C/c3ccccc3O)SC2=S)c1 ZINC000003173159 570553391 /nfs/dbraw/zinc/55/33/91/570553391.db2.gz XVQHBLNJUSMSET-YBEGLDIGSA-N 0 0 356.472 3.971 10 10 FHCERN C[C@@H](C(=O)Nc1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000015045303 211115615 /nfs/dbraw/zinc/11/56/15/211115615.db2.gz KOOFQDKUFPKCGH-WIOAZZGGSA-N 0 0 368.483 3.915 10 10 FHCERN Cc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2ccccc2)C1=O ZINC000015035060 211115355 /nfs/dbraw/zinc/11/53/55/211115355.db2.gz YZXFBEJIXKRACA-WJDWOHSUSA-N 0 0 368.483 3.835 10 10 FHCERN CC1=NN(c2ccccc2)C(=O)C1=Cc1c[nH]nc1-c1cccc([N+](=O)[O-])c1 ZINC000101033434 222261185 /nfs/dbraw/zinc/26/11/85/222261185.db2.gz YWVZXKHVSWSRFD-WOJGMQOQSA-N 0 0 373.372 3.791 10 10 FHCERN CCN(CC)c1ccc2c(c1)O[C@@]1(C=C2)C(=O)N(C)c2ccccc2N1C ZINC000111876440 535688812 /nfs/dbraw/zinc/68/88/12/535688812.db2.gz ZXYGXVPPZLKHDH-QFIPXVFZSA-N 0 0 363.461 3.748 10 10 FHCERN COCCCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C1C ZINC000058883559 212013168 /nfs/dbraw/zinc/01/31/68/212013168.db2.gz UTEVELOTEFGEJE-NBVRZTHBSA-N 0 0 371.477 3.693 10 10 FHCERN Nc1ccc(Cn2cnc(-c3nc(-c4ccc(Cl)cc4)no3)c2)cc1 ZINC000085346623 211881722 /nfs/dbraw/zinc/88/17/22/211881722.db2.gz SYUREIFKKIBFME-UHFFFAOYSA-N 0 0 351.797 3.884 10 10 FHCERN COc1ccc(N2C(=N)S/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015053587 211116139 /nfs/dbraw/zinc/11/61/39/211116139.db2.gz CYGQYDZXIGFDPJ-HDTIWSQQSA-N 0 0 353.447 3.817 10 10 FHCERN O=S1(=O)CC=C(NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C1 ZINC000100849879 222254883 /nfs/dbraw/zinc/25/48/83/222254883.db2.gz KBSABWYDADEWPT-QZQOTICOSA-N 0 0 372.475 3.701 10 10 FHCERN Cc1cccc(C(=O)NC2(Nc3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000226297826 210176773 /nfs/dbraw/zinc/17/67/73/210176773.db2.gz AVBOHDSTPNRXIY-UHFFFAOYSA-N 0 0 370.408 3.612 10 10 FHCERN O=C1N=C(Nc2cccc(O)c2)SC1=CC1=Cc2ccccc2OC1 ZINC000016904705 211171481 /nfs/dbraw/zinc/17/14/81/211171481.db2.gz ZQLRUCHJIRCHAA-MFOYZWKCSA-N 0 0 350.399 3.793 10 10 FHCERN Cc1cccc(NC(=O)[C@H](C)N2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000015045817 211115182 /nfs/dbraw/zinc/11/51/82/211115182.db2.gz OPFWXPZJBLLVGG-GQVHDAKQSA-N 0 0 372.471 3.816 10 10 FHCERN O=S1(=O)CC[C@@H](NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)C1 ZINC000005616693 210631913 /nfs/dbraw/zinc/63/19/13/210631913.db2.gz DKMXEEWLCDXMTA-FVGNFYTDSA-N 0 0 374.491 3.576 10 10 FHCERN O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1Nc1ccccc1 ZINC000011024008 571016038 /nfs/dbraw/zinc/01/60/38/571016038.db2.gz UQUJBWFKVSFEIJ-GXDHUFHOSA-N 0 0 352.444 3.791 10 10 FHCERN CCCn1cc(-c2ccncc2)cc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000075509163 571191893 /nfs/dbraw/zinc/19/18/93/571191893.db2.gz GLOHFTHTHSRKPQ-UHFFFAOYSA-N 0 0 362.477 3.956 10 10 FHCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1O ZINC000015777306 211143456 /nfs/dbraw/zinc/14/34/56/211143456.db2.gz XVJNEJUCZZDGBD-GDNBJRDFSA-N 0 0 357.207 3.961 10 10 FHCERN CC1(C)OC(=O)C(C=Nc2cc(Cl)c(Cl)cc2Cl)C(=O)O1 ZINC000010213401 210865977 /nfs/dbraw/zinc/86/59/77/210865977.db2.gz VDZHVOKBPOOAMX-UHFFFAOYSA-N 0 0 350.585 3.779 10 10 FHCERN Cc1noc([C@@H](NCc2ccc(N3CCCCC3)cc2)C2CCOCC2)n1 ZINC000328628755 571325028 /nfs/dbraw/zinc/32/50/28/571325028.db2.gz OBCZYZNKHUIGKW-FQEVSTJZSA-N 0 0 370.497 3.626 10 10 FHCERN CCOc1ccc(CCN2C(=O)[C@@H](CC)SC2=S)cc1OCC ZINC000003615825 210227435 /nfs/dbraw/zinc/22/74/35/210227435.db2.gz IBJUAIAZODBQER-OAHLLOKOSA-N 0 0 353.509 3.665 10 10 FHCERN CC(=O)[C@H](N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C ZINC000256005343 210219379 /nfs/dbraw/zinc/21/93/79/210219379.db2.gz UVCNYGKGCXIZDV-KRWDZBQOSA-N 0 0 354.366 3.892 10 10 FHCERN CO[C@@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O ZINC000049033379 210190253 /nfs/dbraw/zinc/19/02/53/210190253.db2.gz XNPVHIQPSAZTLC-WIRSXHRWSA-N 0 0 360.450 3.912 10 10 in-man FHCERN CSC1=NSC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc43)C(=N)N12 ZINC000013573536 211041340 /nfs/dbraw/zinc/04/13/40/211041340.db2.gz ALGBWVDEPXFAMU-UZIRPGAUSA-N 0 0 369.475 3.724 10 10 FHCERN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000041076776 210044699 /nfs/dbraw/zinc/04/46/99/210044699.db2.gz VEGOVJVJJHYNFQ-TWHPYUGFSA-N 0 0 356.794 3.600 10 10 FHCERN COc1ccc(/C=C2\C(C)=NN(c3ccc(C)cc3)C2=O)cc1OC(C)=O ZINC000016292661 211159495 /nfs/dbraw/zinc/15/94/95/211159495.db2.gz CTKYAQCIVXVNPU-WOJGMQOQSA-N 0 0 364.401 3.735 10 10 FHCERN CN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(N)=S)cc1 ZINC000072413165 221504281 /nfs/dbraw/zinc/50/42/81/221504281.db2.gz ZEQSCGZURUMLBS-KRWDZBQOSA-N 0 0 358.898 3.801 10 10 FHCERN CCc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000028048216 210164392 /nfs/dbraw/zinc/16/43/92/210164392.db2.gz ZRWVRSZMHKTKCN-FOWTUZBSSA-N 0 0 368.483 3.795 10 10 FHCERN Cc1cc(C(=O)C(=O)NCc2ccco2)c(C)n1-c1cccc(C)c1C ZINC000041108650 210044725 /nfs/dbraw/zinc/04/47/25/210044725.db2.gz QSDBRRIIEDTVGM-UHFFFAOYSA-N 0 0 350.418 3.803 10 10 FHCERN CC1=CC2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)C(=N)N2O1 ZINC000041078308 210043688 /nfs/dbraw/zinc/04/36/88/210043688.db2.gz QRFRPDDPWBGVEZ-FNLGWUMESA-N 0 0 359.385 3.716 10 10 FHCERN C[C@@H](Nc1ccc(I)cc1)c1ccc(O)cc1O ZINC000020477670 211282289 /nfs/dbraw/zinc/28/22/89/211282289.db2.gz GFMDGJPJLGGBHR-SECBINFHSA-N 0 0 355.175 3.876 10 10 FHCERN COc1ccc(/C=C2\C=C(c3ccc(OC)cc3OC)OC2=O)c(OC)c1 ZINC000000843826 210279485 /nfs/dbraw/zinc/27/94/85/210279485.db2.gz QBEDGBJOEUQSGB-NTEUORMPSA-N 0 0 368.385 3.702 10 10 FHCERN Cc1cc2c(n1-c1ccccc1I)CCCC2=O ZINC000070140042 221331661 /nfs/dbraw/zinc/33/16/61/221331661.db2.gz PXFDCSKZKZMBMS-UHFFFAOYSA-N 0 0 351.187 3.909 10 10 FHCERN O=S1(=O)CC=C(NC(=S)Nc2ccc(/N=N\c3ccccc3)cc2)C1 ZINC000100849876 222255015 /nfs/dbraw/zinc/25/50/15/222255015.db2.gz KBSABWYDADEWPT-MRCUWXFGSA-N 0 0 372.475 3.701 10 10 FHCERN COc1ccc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)cc1 ZINC000004081567 536666137 /nfs/dbraw/zinc/66/61/37/536666137.db2.gz UXIXRYICVDUZID-HXUWFJFHSA-N 0 0 372.490 3.885 10 10 FHCERN COc1ccc(N2CCN(C(=O)c3csc4c3CC[C@H](C)C4)CC2)cc1 ZINC000070718995 536691320 /nfs/dbraw/zinc/69/13/20/536691320.db2.gz JAQGMTRHZNQADL-HNNXBMFYSA-N 0 0 370.518 3.844 10 10 FHCERN O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000012585737 571186818 /nfs/dbraw/zinc/18/68/18/571186818.db2.gz YIHKFLDVUQQNCI-AQTBWJFISA-N 0 0 368.820 3.521 10 10 FHCERN Cc1ccccc1N1C(=O)/C(=C2/c3ccccc3N(C)C2=O)SC1=S ZINC000001227977 210338197 /nfs/dbraw/zinc/33/81/97/210338197.db2.gz UDVVZWKWYVVSOM-FOCLMDBBSA-N 0 0 366.467 3.747 10 10 FHCERN COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1 ZINC000001871613 560185146 /nfs/dbraw/zinc/18/51/46/560185146.db2.gz YLSPFNUVVOKJDF-UHFFFAOYSA-N 0 0 354.358 3.860 10 10 in-vitro FHCERN COC(=O)Cn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000013785746 220094800 /nfs/dbraw/zinc/09/48/00/220094800.db2.gz KFPHQKVUYVRJIJ-UNOMPAQXSA-N 0 0 373.412 3.620 10 10 FHCERN C[C@H](C(=O)Nc1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000015045306 220142755 /nfs/dbraw/zinc/14/27/55/220142755.db2.gz KOOFQDKUFPKCGH-OPCAMPFDSA-N 0 0 368.483 3.915 10 10 FHCERN CCOCCCN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S ZINC000102840184 222310519 /nfs/dbraw/zinc/31/05/19/222310519.db2.gz YEHLEYIHNRRUJP-LFIBNONCSA-N 0 0 361.488 3.633 10 10 FHCERN COc1ccc(N2C(=S)NC(C)(C)C[C@@]2(C)c2ccc(O)cc2O)cc1 ZINC000004081566 536665768 /nfs/dbraw/zinc/66/57/68/536665768.db2.gz UXIXRYICVDUZID-FQEVSTJZSA-N 0 0 372.490 3.885 10 10 FHCERN CC(C)c1ccc(-n2cccc2/C=C2/C(=N)N3N=CSC3=NC2=O)cc1 ZINC000041076639 571106792 /nfs/dbraw/zinc/10/67/92/571106792.db2.gz KCNQQOWQWUQUKZ-DJAVUMKTSA-N 0 0 363.446 3.850 10 10 FHCERN N=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC=NN21 ZINC000041107934 571107551 /nfs/dbraw/zinc/10/75/51/571107551.db2.gz UYARVLMSQQVESU-WGAGLLEQSA-N 0 0 356.794 3.849 10 10 FHCERN CN(C)c1ccc(CNc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000007366224 219802753 /nfs/dbraw/zinc/80/27/53/219802753.db2.gz VYSVISIYEGZMDD-UHFFFAOYSA-N 0 0 354.841 3.564 10 10 FHCERN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCc1ccccc1 ZINC000016196238 220180136 /nfs/dbraw/zinc/18/01/36/220180136.db2.gz NDNAEMFCURBEDJ-ATVHPVEESA-N 0 0 371.483 3.806 10 10 FHCERN N=C1/C(=C/c2cccs2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000033457450 220741981 /nfs/dbraw/zinc/74/19/81/220741981.db2.gz MLLSLHKIBVYOGN-KNSKNOLWSA-N 0 0 358.473 3.671 10 10 FHCERN CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000096193349 222071218 /nfs/dbraw/zinc/07/12/18/222071218.db2.gz WKQAFWIGABTBSD-ATVHPVEESA-N 0 0 364.401 3.817 10 10 FHCERN COc1ccc(N2CCN(c3nc(C)nc4sc(C)c(C)c43)CC2)cc1 ZINC000000753863 536701924 /nfs/dbraw/zinc/70/19/24/536701924.db2.gz APBKJQBRTVIKCS-UHFFFAOYSA-N 0 0 368.506 3.952 10 10 FHCERN COc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1O ZINC000001196198 219387303 /nfs/dbraw/zinc/38/73/03/219387303.db2.gz HZHYZDIHRZUERA-OVCLIPMQSA-N 0 0 361.419 3.946 10 10 FHCERN COc1ccccc1N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S ZINC000004460547 219576385 /nfs/dbraw/zinc/57/63/85/219576385.db2.gz NFINFFXQHVBIDE-XNTDXEJSSA-N 0 0 367.455 3.977 10 10 FHCERN C[C@H](Nc1ccc(I)cc1)c1ccc(O)cc1O ZINC000020477673 220328269 /nfs/dbraw/zinc/32/82/69/220328269.db2.gz GFMDGJPJLGGBHR-VIFPVBQESA-N 0 0 355.175 3.876 10 10 FHCERN CCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)c1 ZINC000040867646 220922783 /nfs/dbraw/zinc/92/27/83/220922783.db2.gz DHEHYCGQUGFXGX-PTNGSMBKSA-N 0 0 370.455 3.664 10 10 FHCERN CC(NCc1ccco1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100095450 222235732 /nfs/dbraw/zinc/23/57/32/222235732.db2.gz BQFAFWIRFVURPB-LFIBNONCSA-N 0 0 352.419 3.676 10 10 FHCERN C[C@H](Nc1ccccc1I)c1ccc(O)cc1O ZINC000020480066 220327843 /nfs/dbraw/zinc/32/78/43/220327843.db2.gz PSVSBJRKHUYBIK-VIFPVBQESA-N 0 0 355.175 3.876 10 10 FHCERN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccccc2)cc1 ZINC000021024293 220349284 /nfs/dbraw/zinc/34/92/84/220349284.db2.gz PRGRZEBMSASJAQ-UHFFFAOYSA-N 0 0 355.397 3.834 10 10 FHCERN C[C@@]1(NC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CCS(=O)(=O)C1 ZINC000016676516 220191166 /nfs/dbraw/zinc/19/11/66/220191166.db2.gz HSLPSUYZJSUFGI-KHOFPDMRSA-N 0 0 372.450 3.801 10 10 FHCERN CC1=NN(c2ccc(F)c(F)c2F)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000100252498 222239852 /nfs/dbraw/zinc/23/98/52/222239852.db2.gz OVNXBPPIQZRBER-UVTDQMKNSA-N 0 0 359.351 3.976 10 10 FHCERN COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)n(-c2ccccc2F)c1C ZINC000105639304 222372687 /nfs/dbraw/zinc/37/26/87/222372687.db2.gz IWNIHTGRYQRZLG-QGZVFWFLSA-N 0 0 360.429 3.551 10 10 FHCERN CCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=N)S1 ZINC000041083158 571107005 /nfs/dbraw/zinc/10/70/05/571107005.db2.gz VZPFVTRMOLFSGT-KXKVSBCVSA-N 0 0 372.450 3.600 10 10 FHCERN CC1=CC2=NC(=O)/C(=C/c3ccc(Sc4ccccc4)o3)C(=N)N2O1 ZINC000041078290 571107054 /nfs/dbraw/zinc/10/70/54/571107054.db2.gz CAFXDLLBBAKKEW-JLQRMEIYSA-N 0 0 351.387 3.881 10 10 FHCERN Cc1ccc(NC(=O)[C@H](C)N2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000015045996 220142835 /nfs/dbraw/zinc/14/28/35/220142835.db2.gz BYQKIBCGBKDSCZ-GQVHDAKQSA-N 0 0 372.471 3.816 10 10 FHCERN CN(C)c1ccc(CNc2cccc(I)c2)cc1 ZINC000020479280 220327743 /nfs/dbraw/zinc/32/77/43/220327743.db2.gz NLFMXSTYRHZQOZ-UHFFFAOYSA-N 0 0 352.219 3.969 10 10 FHCERN COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(O)c1OC)CCCC2 ZINC000071789464 221376128 /nfs/dbraw/zinc/37/61/28/221376128.db2.gz KNGFBDAEQZCBJL-UHFFFAOYSA-N 0 0 360.406 3.678 10 10 FHCERN O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1ccncc1 ZINC000005547575 570668485 /nfs/dbraw/zinc/66/84/85/570668485.db2.gz OMNRHWFXMLPVCQ-JYRVWZFOSA-N 0 0 360.236 3.927 10 10 FHCERN