smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000000852800 551549844 /nfs/dbraw/zinc/54/98/44/551549844.db2.gz VVOCDBYOECBYEN-XKZIYDEJSA-N 0 2 502.324 4.566 40 30 KJEBLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001443258 551673823 /nfs/dbraw/zinc/67/38/23/551673823.db2.gz GILUMKRTCVOUBA-UCSRTCPSSA-N 0 2 549.580 4.892 40 30 KJEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001443258 551673820 /nfs/dbraw/zinc/67/38/20/551673820.db2.gz GILUMKRTCVOUBA-UCSRTCPSSA-N 0 2 549.580 4.892 40 30 KJEBLN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001443260 551673743 /nfs/dbraw/zinc/67/37/43/551673743.db2.gz GILUMKRTCVOUBA-XMWFGAJLSA-N 0 2 549.580 4.892 40 30 KJEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001443260 551673740 /nfs/dbraw/zinc/67/37/40/551673740.db2.gz GILUMKRTCVOUBA-XMWFGAJLSA-N 0 2 549.580 4.892 40 30 KJEBLN O=C(C[C@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Br)cc1 ZINC000001452135 551676455 /nfs/dbraw/zinc/67/64/55/551676455.db2.gz HQBFDSOCVHFGAI-HXUWFJFHSA-N 0 2 505.397 4.798 40 30 KJEBLN O=C(CC1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Br)cc1 ZINC000001452135 551676451 /nfs/dbraw/zinc/67/64/51/551676451.db2.gz HQBFDSOCVHFGAI-HXUWFJFHSA-N 0 2 505.397 4.798 40 30 KJEBLN O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(O)c(Br)c1O ZINC000003085101 552286136 /nfs/dbraw/zinc/28/61/36/552286136.db2.gz OCMLWNPXOPVKHE-ALUZDZMUSA-N 0 2 531.613 4.870 40 30 KJEBLN COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003270533 552331779 /nfs/dbraw/zinc/33/17/79/552331779.db2.gz MFUDJQHWPARWBK-QZBXLYOJSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003270533 552331776 /nfs/dbraw/zinc/33/17/76/552331776.db2.gz MFUDJQHWPARWBK-QZBXLYOJSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003270536 552331832 /nfs/dbraw/zinc/33/18/32/552331832.db2.gz MFUDJQHWPARWBK-JICWPOMZSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003270536 552331830 /nfs/dbraw/zinc/33/18/30/552331830.db2.gz MFUDJQHWPARWBK-JICWPOMZSA-N 0 2 549.605 4.602 40 30 KJEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003374417 552376081 /nfs/dbraw/zinc/37/60/81/552376081.db2.gz UGQXZQPEHQZHBV-UHKLPBHKSA-N 0 2 531.590 4.753 40 30 KJEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003374417 552376079 /nfs/dbraw/zinc/37/60/79/552376079.db2.gz UGQXZQPEHQZHBV-UHKLPBHKSA-N 0 2 531.590 4.753 40 30 KJEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003374422 552376061 /nfs/dbraw/zinc/37/60/61/552376061.db2.gz UGQXZQPEHQZHBV-PLCULWRPSA-N 0 2 531.590 4.753 40 30 KJEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000003374422 552376058 /nfs/dbraw/zinc/37/60/58/552376058.db2.gz UGQXZQPEHQZHBV-PLCULWRPSA-N 0 2 531.590 4.753 40 30 KJEBLN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004150001 291857666 /nfs/dbraw/zinc/85/76/66/291857666.db2.gz GLUTZSRWCGDBCD-DIQCSEBBSA-N 0 2 552.162 4.931 40 30 biogenic,in-vitro KJEBLN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004150003 291857670 /nfs/dbraw/zinc/85/76/70/291857670.db2.gz GLUTZSRWCGDBCD-QXLMHGPXSA-N 0 2 552.162 4.931 40 30 biogenic,in-vitro KJEBLN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000005345199 552497921 /nfs/dbraw/zinc/49/79/21/552497921.db2.gz QYIKPIKNEHCHQV-AWQFTUOYSA-N 0 2 517.224 4.925 40 30 KJEBLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)n1 ZINC000005345208 552498017 /nfs/dbraw/zinc/49/80/17/552498017.db2.gz NMGXMCGVVPDQPX-LSHDLFTRSA-N 0 2 540.237 4.875 40 30 KJEBLN Cc1ccc(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000008386416 552992055 /nfs/dbraw/zinc/99/20/55/552992055.db2.gz MJPPSSMPCDHQOQ-KIBLKLHPSA-N 0 2 658.149 4.905 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1sc(N2CCOCC2)nc1-c1ccccc1 ZINC000008686773 553115873 /nfs/dbraw/zinc/11/58/73/553115873.db2.gz LIWXNSHQIJJJEM-MTDXEUNCSA-N 0 2 594.675 4.810 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2c2ccccc2)cc1 ZINC000008834245 553160878 /nfs/dbraw/zinc/16/08/78/553160878.db2.gz YCSYIGQFDBTENK-GYRUEZOASA-N 0 2 507.637 4.780 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2c2ccccc2)cc1 ZINC000008834246 553160871 /nfs/dbraw/zinc/16/08/71/553160871.db2.gz YCSYIGQFDBTENK-ZKZPFDSASA-N 0 2 507.637 4.780 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834247 553160824 /nfs/dbraw/zinc/16/08/24/553160824.db2.gz YBNAHTGJNCOSSC-GYRUEZOASA-N 0 2 507.637 4.780 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834248 553160855 /nfs/dbraw/zinc/16/08/55/553160855.db2.gz YBNAHTGJNCOSSC-ZKZPFDSASA-N 0 2 507.637 4.780 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834249 553160867 /nfs/dbraw/zinc/16/08/67/553160867.db2.gz ZKTRDIZFSLWIPQ-FPCFPJRVSA-N 0 2 511.600 4.610 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834250 553160844 /nfs/dbraw/zinc/16/08/44/553160844.db2.gz ZKTRDIZFSLWIPQ-ZAROTGLESA-N 0 2 511.600 4.610 40 30 KJEBLN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000009056462 553204430 /nfs/dbraw/zinc/20/44/30/553204430.db2.gz ZDNSNBQVMFJRPB-WSDLNYQXSA-N 0 2 502.324 4.566 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000012042554 553350494 /nfs/dbraw/zinc/35/04/94/553350494.db2.gz FFCXSZXBVDEEOP-FXFSXJFASA-N 0 2 500.001 4.562 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000012042555 553350475 /nfs/dbraw/zinc/35/04/75/553350475.db2.gz FFCXSZXBVDEEOP-UAPGPWSHSA-N 0 2 500.001 4.562 40 30 KJEBLN Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 ZINC000012042563 553350724 /nfs/dbraw/zinc/35/07/24/553350724.db2.gz BJZYWGUZJBBBPT-BPMVYWJCSA-N 0 2 514.028 4.871 40 30 KJEBLN Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 ZINC000012042564 553350648 /nfs/dbraw/zinc/35/06/48/553350648.db2.gz BJZYWGUZJBBBPT-RTGZZVAKSA-N 0 2 514.028 4.871 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2OC(F)F)cc1 ZINC000012311573 553357545 /nfs/dbraw/zinc/35/75/45/553357545.db2.gz KZRJIBNRODGBMK-AFUMVMLFSA-N 0 2 506.487 4.842 40 30 KJEBLN C=CCOc1cccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000012532089 553386514 /nfs/dbraw/zinc/38/65/14/553386514.db2.gz CVSPRTLFBLYVRP-APYSBUGJSA-N 0 2 510.925 4.874 40 30 KJEBLN C=CCOc1cccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000012532089 553386512 /nfs/dbraw/zinc/38/65/12/553386512.db2.gz CVSPRTLFBLYVRP-APYSBUGJSA-N 0 2 510.925 4.874 40 30 KJEBLN C=CCOc1cccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000012532090 553386560 /nfs/dbraw/zinc/38/65/60/553386560.db2.gz CVSPRTLFBLYVRP-WAOIHUCGSA-N 0 2 510.925 4.874 40 30 KJEBLN C=CCOc1cccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000012532090 553386558 /nfs/dbraw/zinc/38/65/58/553386558.db2.gz CVSPRTLFBLYVRP-WAOIHUCGSA-N 0 2 510.925 4.874 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(C)n(Cc3ccco3)c2C)cc1 ZINC000012546616 553391601 /nfs/dbraw/zinc/39/16/01/553391601.db2.gz QJECETTZYIZYJW-CVKSISIWSA-N 0 2 523.571 4.910 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Br)c1 ZINC000012555409 553393316 /nfs/dbraw/zinc/39/33/16/553393316.db2.gz CFASWLPJBYEDFD-LPYMAVHISA-N 0 2 505.350 4.613 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000012562592 553394946 /nfs/dbraw/zinc/39/49/46/553394946.db2.gz RKEJCZOKBWSADP-LPYMAVHISA-N 0 2 505.350 4.613 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Br)cc1 ZINC000012562703 553395108 /nfs/dbraw/zinc/39/51/08/553395108.db2.gz OVNGQWSKBPQJEE-LPYMAVHISA-N 0 2 505.350 4.613 40 30 KJEBLN Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 ZINC000012566925 553397406 /nfs/dbraw/zinc/39/74/06/553397406.db2.gz ZMBNGTBWKKMEMB-XDWZDTHNSA-N 0 2 515.426 4.746 40 30 KJEBLN Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 ZINC000012566925 553397405 /nfs/dbraw/zinc/39/74/05/553397405.db2.gz ZMBNGTBWKKMEMB-XDWZDTHNSA-N 0 2 515.426 4.746 40 30 KJEBLN Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 ZINC000012566926 553397385 /nfs/dbraw/zinc/39/73/85/553397385.db2.gz ZMBNGTBWKKMEMB-MTYDYXEWSA-N 0 2 515.426 4.746 40 30 KJEBLN Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 ZINC000012566926 553397384 /nfs/dbraw/zinc/39/73/84/553397384.db2.gz ZMBNGTBWKKMEMB-MTYDYXEWSA-N 0 2 515.426 4.746 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000012581666 553399274 /nfs/dbraw/zinc/39/92/74/553399274.db2.gz SGCHPIOEMLZCBC-PNJMJVHGSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000012581666 553399273 /nfs/dbraw/zinc/39/92/73/553399273.db2.gz SGCHPIOEMLZCBC-PNJMJVHGSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000012581673 553399258 /nfs/dbraw/zinc/39/92/58/553399258.db2.gz SGCHPIOEMLZCBC-SBGXGKRISA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000012581673 553399256 /nfs/dbraw/zinc/39/92/56/553399256.db2.gz SGCHPIOEMLZCBC-SBGXGKRISA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1Br ZINC000012584788 553399663 /nfs/dbraw/zinc/39/96/63/553399663.db2.gz KJFYSSAHWJVZRZ-LPYMAVHISA-N 0 2 505.350 4.613 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(OC(F)F)cc2)cc1 ZINC000012586856 553399895 /nfs/dbraw/zinc/39/98/95/553399895.db2.gz PFUKHRGAMLATAD-AFUMVMLFSA-N 0 2 506.487 4.842 40 30 KJEBLN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000012623469 553404321 /nfs/dbraw/zinc/40/43/21/553404321.db2.gz LESWHJWIPZBAEV-GUMONVLZSA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000012623469 553404320 /nfs/dbraw/zinc/40/43/20/553404320.db2.gz LESWHJWIPZBAEV-GUMONVLZSA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000012623472 553404324 /nfs/dbraw/zinc/40/43/24/553404324.db2.gz LESWHJWIPZBAEV-CSGLMTGXSA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000012623472 553404323 /nfs/dbraw/zinc/40/43/23/553404323.db2.gz LESWHJWIPZBAEV-CSGLMTGXSA-N 0 2 505.596 4.873 40 30 KJEBLN CCOC(=O)c1sc(N=NC2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C(=O)OCC)c1C ZINC000012625487 553404997 /nfs/dbraw/zinc/40/49/97/553404997.db2.gz JLXSQAGIJWIXHR-SZXQPVLSSA-N 0 2 504.568 4.629 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013096248 553446262 /nfs/dbraw/zinc/44/62/62/553446262.db2.gz ZQVQSGAMACUAQW-JLAZSNDCSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013096248 553446261 /nfs/dbraw/zinc/44/62/61/553446261.db2.gz ZQVQSGAMACUAQW-JLAZSNDCSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013096249 553446240 /nfs/dbraw/zinc/44/62/40/553446240.db2.gz ZQVQSGAMACUAQW-NASYJPQRSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013096249 553446238 /nfs/dbraw/zinc/44/62/38/553446238.db2.gz ZQVQSGAMACUAQW-NASYJPQRSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000013096250 553446272 /nfs/dbraw/zinc/44/62/72/553446272.db2.gz ZQVQSGAMACUAQW-IHOQFLOWSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000013096250 553446270 /nfs/dbraw/zinc/44/62/70/553446270.db2.gz ZQVQSGAMACUAQW-IHOQFLOWSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000013096251 553446259 /nfs/dbraw/zinc/44/62/59/553446259.db2.gz ZQVQSGAMACUAQW-YFNYNACISA-N 0 2 500.020 4.990 40 30 KJEBLN 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COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000020249144 553629140 /nfs/dbraw/zinc/62/91/40/553629140.db2.gz IEHDXSZAAZFSQL-DXWCKFLSSA-N 0 2 519.623 4.915 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000020249144 553629134 /nfs/dbraw/zinc/62/91/34/553629134.db2.gz IEHDXSZAAZFSQL-DXWCKFLSSA-N 0 2 519.623 4.915 40 30 KJEBLN CCCCNC(=O)CC1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(Cl)cc2)C1=O ZINC000020582907 553676643 /nfs/dbraw/zinc/67/66/43/553676643.db2.gz WYTDXDCVCNWFBW-UBUZMBAGSA-N 0 2 502.036 4.955 40 30 KJEBLN CCCCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(Cl)cc2)C1=O ZINC000020582907 553676641 /nfs/dbraw/zinc/67/66/41/553676641.db2.gz WYTDXDCVCNWFBW-UBUZMBAGSA-N 0 2 502.036 4.955 40 30 KJEBLN CCCCNC(=O)CC1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(Cl)cc2)C1=O ZINC000020582911 553676705 /nfs/dbraw/zinc/67/67/05/553676705.db2.gz WYTDXDCVCNWFBW-SFYCHCKNSA-N 0 2 502.036 4.955 40 30 KJEBLN CCCCNC(=O)C[C@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(Cl)cc2)C1=O ZINC000020582911 553676704 /nfs/dbraw/zinc/67/67/04/553676704.db2.gz WYTDXDCVCNWFBW-SFYCHCKNSA-N 0 2 502.036 4.955 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2Br)cc1 ZINC000025388531 553806793 /nfs/dbraw/zinc/80/67/93/553806793.db2.gz JBTDFIRTYXBQSM-LPYMAVHISA-N 0 2 505.350 4.613 40 30 KJEBLN C[NH+](Cc1c(O)ccc2ccccc21)CC1=C([O-])C([O-])=C(C[N@H+](C)Cc2c(O)ccc3ccccc32)C(=O)C1=O ZINC000029490831 553845018 /nfs/dbraw/zinc/84/50/18/553845018.db2.gz BRYBNLKOYAFFBK-UHFFFAOYSA-N 0 2 538.600 4.744 40 30 KJEBLN C[NH+](Cc1c(O)ccc2ccccc21)CC1=C([O-])C([O-])=C(C[N@@H+](C)Cc2c(O)ccc3ccccc32)C(=O)C1=O ZINC000029490831 553845015 /nfs/dbraw/zinc/84/50/15/553845015.db2.gz BRYBNLKOYAFFBK-UHFFFAOYSA-N 0 2 538.600 4.744 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000033422627 553959572 /nfs/dbraw/zinc/95/95/72/553959572.db2.gz OQNYXONWLONXMF-FXFSXJFASA-N 0 2 506.049 4.690 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000033422628 553959625 /nfs/dbraw/zinc/95/96/25/553959625.db2.gz OQNYXONWLONXMF-UAPGPWSHSA-N 0 2 506.049 4.690 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 ZINC000033453020 553960783 /nfs/dbraw/zinc/96/07/83/553960783.db2.gz KGAZVFGQCONKII-GYRUEZOASA-N 0 2 513.685 4.908 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 ZINC000033453024 553960795 /nfs/dbraw/zinc/96/07/95/553960795.db2.gz KGAZVFGQCONKII-ZKZPFDSASA-N 0 2 513.685 4.908 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000033575611 553963220 /nfs/dbraw/zinc/96/32/20/553963220.db2.gz NEAWBBGBQUJAMA-FPCFPJRVSA-N 0 2 517.648 4.738 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000033575612 553963258 /nfs/dbraw/zinc/96/32/58/553963258.db2.gz NEAWBBGBQUJAMA-ZAROTGLESA-N 0 2 517.648 4.738 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 ZINC000033740267 553971266 /nfs/dbraw/zinc/97/12/66/553971266.db2.gz MVHZHGLDBYKWTE-GYRUEZOASA-N 0 2 529.684 4.608 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1 ZINC000033740268 553971286 /nfs/dbraw/zinc/97/12/86/553971286.db2.gz MVHZHGLDBYKWTE-ZKZPFDSASA-N 0 2 529.684 4.608 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000033792330 553974052 /nfs/dbraw/zinc/97/40/52/553974052.db2.gz XDJBTKAHBCQYGP-GYRUEZOASA-N 0 2 529.684 4.608 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000033792331 553974110 /nfs/dbraw/zinc/97/41/10/553974110.db2.gz XDJBTKAHBCQYGP-ZKZPFDSASA-N 0 2 529.684 4.608 40 30 KJEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1OC(F)F ZINC000033850448 553974904 /nfs/dbraw/zinc/97/49/04/553974904.db2.gz CEXGGBWHLMHYEB-QFEZKATASA-N 0 2 506.487 4.842 40 30 KJEBLN COC(=O)CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C)c1cccs1 ZINC000034697264 553991090 /nfs/dbraw/zinc/99/10/90/553991090.db2.gz ALLFRMQQLWSTAI-CLCOLTQESA-N 0 2 516.601 4.843 40 30 KJEBLN Cc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000034721041 553996186 /nfs/dbraw/zinc/99/61/86/553996186.db2.gz JQZDULICQUAWGA-BPMVYWJCSA-N 0 2 520.076 4.999 40 30 KJEBLN Cc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000034721042 553996220 /nfs/dbraw/zinc/99/62/20/553996220.db2.gz JQZDULICQUAWGA-RTGZZVAKSA-N 0 2 520.076 4.999 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000034737172 553998149 /nfs/dbraw/zinc/99/81/49/553998149.db2.gz RZHNYMDMAUVBRC-GYRUEZOASA-N 0 2 513.685 4.908 40 30 KJEBLN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000034737174 553998179 /nfs/dbraw/zinc/99/81/79/553998179.db2.gz RZHNYMDMAUVBRC-ZKZPFDSASA-N 0 2 513.685 4.908 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2OC(F)F)cc1 ZINC000034846558 554021018 /nfs/dbraw/zinc/02/10/18/554021018.db2.gz KZRJIBNRODGBMK-QFEZKATASA-N 0 2 506.487 4.842 40 30 KJEBLN Cc1ccc(Nc2nc(N=NCc3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000036020499 554139343 /nfs/dbraw/zinc/13/93/43/554139343.db2.gz MUPHZTLCHIVJJG-DHRITJCHSA-N 0 2 515.490 4.944 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000036629337 554229795 /nfs/dbraw/zinc/22/97/95/554229795.db2.gz KDGKJTLMYRSELI-NPNYCVGBSA-N 0 2 512.078 4.752 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000036629339 554229786 /nfs/dbraw/zinc/22/97/86/554229786.db2.gz KDGKJTLMYRSELI-LWYOUWALSA-N 0 2 512.078 4.752 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000036629351 554229843 /nfs/dbraw/zinc/22/98/43/554229843.db2.gz WROLBUYWDYGOSB-VWGHSQMFSA-N 0 2 512.078 4.752 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000036629353 554229733 /nfs/dbraw/zinc/22/97/33/554229733.db2.gz WROLBUYWDYGOSB-ASLPFPAGSA-N 0 2 512.078 4.752 40 30 KJEBLN C[C@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043770784 554299928 /nfs/dbraw/zinc/29/99/28/554299928.db2.gz ATALOFNDEOCMKK-OUWQEXSBSA-N 0 2 534.432 4.952 40 30 KJEBLN C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000052245742 554329310 /nfs/dbraw/zinc/32/93/10/554329310.db2.gz ATALOFNDEOCMKK-TVNIXMEMSA-N 0 2 534.432 4.952 40 30 in-vitro KJEBLN Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000053389152 554348426 /nfs/dbraw/zinc/34/84/26/554348426.db2.gz BCRIAJCMNMSUER-HIDRHVPLSA-N 0 2 529.453 4.805 40 30 KJEBLN Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000053389152 554348422 /nfs/dbraw/zinc/34/84/22/554348422.db2.gz BCRIAJCMNMSUER-HIDRHVPLSA-N 0 2 529.453 4.805 40 30 KJEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC#N ZINC000059105224 554380425 /nfs/dbraw/zinc/38/04/25/554380425.db2.gz OFSIMDUTNAYYHJ-XSFVSMFZSA-N 0 2 505.527 4.630 40 30 KJEBLN C[C@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000059125344 554381207 /nfs/dbraw/zinc/38/12/07/554381207.db2.gz ATALOFNDEOCMKK-KNMUDHKVSA-N 0 2 534.432 4.952 40 30 in-vitro KJEBLN N#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000059198197 193890623 /nfs/dbraw/zinc/89/06/23/193890623.db2.gz RSAKFKHALPLKGR-NTEUORMPSA-N 0 2 505.122 4.621 40 30 KJEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000059198198 554384772 /nfs/dbraw/zinc/38/47/72/554384772.db2.gz QNIBPMOTSAGHGO-XNTDXEJSSA-N 0 2 504.134 4.730 40 30 KJEBLN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000059198250 554384635 /nfs/dbraw/zinc/38/46/35/554384635.db2.gz DYUKPTXJBFDXRU-MHWRWJLKSA-N 0 2 505.752 4.937 40 30 KJEBLN N#CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000059198286 554384786 /nfs/dbraw/zinc/38/47/86/554384786.db2.gz NCXRNPAJSBASKK-XNTDXEJSSA-N 0 2 505.122 4.621 40 30 KJEBLN COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059245297 554386395 /nfs/dbraw/zinc/38/63/95/554386395.db2.gz CQIPYPJRZQVDST-ROBQPBDMSA-N 0 2 519.579 4.593 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059245297 554386390 /nfs/dbraw/zinc/38/63/90/554386390.db2.gz CQIPYPJRZQVDST-ROBQPBDMSA-N 0 2 519.579 4.593 40 30 KJEBLN COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059245298 554386380 /nfs/dbraw/zinc/38/63/80/554386380.db2.gz CQIPYPJRZQVDST-VDZPOYGUSA-N 0 2 519.579 4.593 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059245298 554386376 /nfs/dbraw/zinc/38/63/76/554386376.db2.gz CQIPYPJRZQVDST-VDZPOYGUSA-N 0 2 519.579 4.593 40 30 KJEBLN COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059254537 554387208 /nfs/dbraw/zinc/38/72/08/554387208.db2.gz ZODFNRPHOBPBSU-SSTAQYRCSA-N 0 2 507.543 4.724 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059254537 554387204 /nfs/dbraw/zinc/38/72/04/554387204.db2.gz ZODFNRPHOBPBSU-SSTAQYRCSA-N 0 2 507.543 4.724 40 30 KJEBLN COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059254538 554387192 /nfs/dbraw/zinc/38/71/92/554387192.db2.gz ZODFNRPHOBPBSU-XMQMNSMNSA-N 0 2 507.543 4.724 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000059254538 554387189 /nfs/dbraw/zinc/38/71/89/554387189.db2.gz ZODFNRPHOBPBSU-XMQMNSMNSA-N 0 2 507.543 4.724 40 30 KJEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)c1O ZINC000059417918 554393834 /nfs/dbraw/zinc/39/38/34/554393834.db2.gz ZUHJBMBODMEROI-MTDXEUNCSA-N 0 2 510.558 4.866 40 30 KJEBLN O=C1c2ccccc2S/C1=C\c1cc(I)c(O)c(I)c1 ZINC000059503504 554399531 /nfs/dbraw/zinc/39/95/31/554399531.db2.gz QLRNWJOVEPVKNT-QPEQYQDCSA-N 0 2 506.102 4.931 40 30 KJEBLN COc1ccc(NC(=O)C(=NNc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)C(C)=O)cc1 ZINC000064460203 554511460 /nfs/dbraw/zinc/51/14/60/554511460.db2.gz XOKPGGOFPBSHOE-XAYXJRQQSA-N 0 2 535.409 4.798 40 30 KJEBLN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070672043 553601422 /nfs/dbraw/zinc/60/14/22/553601422.db2.gz ZIMARCRHCBMDKZ-KPSVHEFUSA-N 0 2 610.704 4.725 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(OC(F)F)cc2)cc1 ZINC000096398889 553753382 /nfs/dbraw/zinc/75/33/82/553753382.db2.gz PFUKHRGAMLATAD-QFEZKATASA-N 0 2 506.487 4.842 40 30 KJEBLN COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000096400497 553753665 /nfs/dbraw/zinc/75/36/65/553753665.db2.gz LESWHJWIPZBAEV-ZGGJALHESA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000096400497 553753662 /nfs/dbraw/zinc/75/36/62/553753662.db2.gz LESWHJWIPZBAEV-ZGGJALHESA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000096400498 553753683 /nfs/dbraw/zinc/75/36/83/553753683.db2.gz LESWHJWIPZBAEV-IVMFAJHQSA-N 0 2 505.596 4.873 40 30 KJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2OC)cc1 ZINC000096400498 553753682 /nfs/dbraw/zinc/75/36/82/553753682.db2.gz LESWHJWIPZBAEV-IVMFAJHQSA-N 0 2 505.596 4.873 40 30 KJEBLN C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000097974568 553968426 /nfs/dbraw/zinc/96/84/26/553968426.db2.gz ATALOFNDEOCMKK-NXXCRTJYSA-N 0 2 534.432 4.952 40 30 KJEBLN CCCCCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)C1=O ZINC000097980708 553990704 /nfs/dbraw/zinc/99/07/04/553990704.db2.gz VWIPBJAIGHDQEI-AZPGRJICSA-N 0 2 537.598 4.757 40 30 KJEBLN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000097980718 553990553 /nfs/dbraw/zinc/99/05/53/553990553.db2.gz KPZAAOCSVFXFHF-QRVIBDJDSA-N 0 2 519.923 4.802 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000097981006 553991688 /nfs/dbraw/zinc/99/16/88/553991688.db2.gz CQOCHULRCHTSMS-LVGDFUMNSA-N 0 2 575.716 4.621 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000097981006 553991686 /nfs/dbraw/zinc/99/16/86/553991686.db2.gz CQOCHULRCHTSMS-LVGDFUMNSA-N 0 2 575.716 4.621 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000097981007 553991593 /nfs/dbraw/zinc/99/15/93/553991593.db2.gz CQOCHULRCHTSMS-IABYKIDSSA-N 0 2 575.716 4.621 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000097981007 553991588 /nfs/dbraw/zinc/99/15/88/553991588.db2.gz CQOCHULRCHTSMS-IABYKIDSSA-N 0 2 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Oc1c(Br)cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)c(O)c1Br ZINC000100932364 554527823 /nfs/dbraw/zinc/52/78/23/554527823.db2.gz OJIKOWOSJIOTJR-AERZKKPOSA-N 0 2 600.025 4.901 40 30 KJEBLN COc1ccc2c(c1)CCCC2=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000100950093 554536950 /nfs/dbraw/zinc/53/69/50/554536950.db2.gz QGIXCFXEBSVMNB-KQBNZFRXSA-N 0 2 501.406 4.955 40 30 KJEBLN COc1ccc2c(c1)CCCC2=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000100950093 554536948 /nfs/dbraw/zinc/53/69/48/554536948.db2.gz QGIXCFXEBSVMNB-KQBNZFRXSA-N 0 2 501.406 4.955 40 30 KJEBLN COc1ccc2c(c1)CCCC2=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000100950095 554537006 /nfs/dbraw/zinc/53/70/06/554537006.db2.gz QGIXCFXEBSVMNB-KQAYJTRBSA-N 0 2 501.406 4.955 40 30 KJEBLN COc1ccc2c(c1)CCCC2=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000100950095 554537003 /nfs/dbraw/zinc/53/70/03/554537003.db2.gz QGIXCFXEBSVMNB-KQAYJTRBSA-N 0 2 501.406 4.955 40 30 KJEBLN C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC ZINC000100952760 554537695 /nfs/dbraw/zinc/53/76/95/554537695.db2.gz JIPXQYZRDHQNPS-QPEQYQDCSA-N 0 2 557.706 4.808 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000100972718 554544519 /nfs/dbraw/zinc/54/45/19/554544519.db2.gz DWEPGMFXQXXJGS-LGADCTONSA-N 0 2 517.991 4.701 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000100972722 554544441 /nfs/dbraw/zinc/54/44/41/554544441.db2.gz DWEPGMFXQXXJGS-NUIVBQGBSA-N 0 2 517.991 4.701 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000100972920 554544660 /nfs/dbraw/zinc/54/46/60/554544660.db2.gz YMEIBECCMOLLIX-UAPGPWSHSA-N 0 2 544.452 4.671 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000100972922 554544686 /nfs/dbraw/zinc/54/46/86/554544686.db2.gz YMEIBECCMOLLIX-FXFSXJFASA-N 0 2 544.452 4.671 40 30 KJEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000100972926 554544708 /nfs/dbraw/zinc/54/47/08/554544708.db2.gz YDIGXHDUBHCAHS-RTGZZVAKSA-N 0 2 558.479 4.980 40 30 KJEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000100972928 554544980 /nfs/dbraw/zinc/54/49/80/554544980.db2.gz YDIGXHDUBHCAHS-BPMVYWJCSA-N 0 2 558.479 4.980 40 30 KJEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100972929 554544991 /nfs/dbraw/zinc/54/49/91/554544991.db2.gz LWQNFIPIPACFIP-RTGZZVAKSA-N 0 2 558.479 4.980 40 30 KJEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100972933 554545002 /nfs/dbraw/zinc/54/50/02/554545002.db2.gz LWQNFIPIPACFIP-BPMVYWJCSA-N 0 2 558.479 4.980 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100972942 554544995 /nfs/dbraw/zinc/54/49/95/554544995.db2.gz UDKJWMLZXLWNBL-LGADCTONSA-N 0 2 562.442 4.810 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100972945 554544987 /nfs/dbraw/zinc/54/49/87/554544987.db2.gz UDKJWMLZXLWNBL-NUIVBQGBSA-N 0 2 562.442 4.810 40 30 KJEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100972946 554544955 /nfs/dbraw/zinc/54/49/55/554544955.db2.gz PBCRFMKZPCWSSN-RTGZZVAKSA-N 0 2 574.478 4.680 40 30 KJEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100972948 554545028 /nfs/dbraw/zinc/54/50/28/554545028.db2.gz PBCRFMKZPCWSSN-BPMVYWJCSA-N 0 2 574.478 4.680 40 30 KJEBLN COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)c1 ZINC000100972951 554544976 /nfs/dbraw/zinc/54/49/76/554544976.db2.gz XBDFSYCNXIWRCK-RTGZZVAKSA-N 0 2 574.478 4.680 40 30 KJEBLN COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(c3ccccc3)C2=O)c1 ZINC000100972954 554544940 /nfs/dbraw/zinc/54/49/40/554544940.db2.gz XBDFSYCNXIWRCK-BPMVYWJCSA-N 0 2 574.478 4.680 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000100973224 554545025 /nfs/dbraw/zinc/54/50/25/554545025.db2.gz KLWMDEDTXHMIOD-NPNYCVGBSA-N 0 2 506.030 4.624 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000100973228 554544966 /nfs/dbraw/zinc/54/49/66/554544966.db2.gz KLWMDEDTXHMIOD-LWYOUWALSA-N 0 2 506.030 4.624 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100975576 554546781 /nfs/dbraw/zinc/54/67/81/554546781.db2.gz DHGGATZIPUAVOI-WDGPBFJASA-N 0 2 524.020 4.763 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100975579 554546828 /nfs/dbraw/zinc/54/68/28/554546828.db2.gz DHGGATZIPUAVOI-VRCPTZKISA-N 0 2 524.020 4.763 40 30 KJEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)cc1 ZINC000100975582 554546857 /nfs/dbraw/zinc/54/68/57/554546857.db2.gz BOXAPZQVIVQUNR-RXYYWTOOSA-N 0 2 536.056 4.632 40 30 KJEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)cc1 ZINC000100975585 554546848 /nfs/dbraw/zinc/54/68/48/554546848.db2.gz BOXAPZQVIVQUNR-WAVOGARWSA-N 0 2 536.056 4.632 40 30 KJEBLN COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 ZINC000100975589 554546807 /nfs/dbraw/zinc/54/68/07/554546807.db2.gz WNFDAAZHHXFRNR-RXYYWTOOSA-N 0 2 536.056 4.632 40 30 KJEBLN COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(c3ccccc3)C2=O)c1 ZINC000100975593 554546838 /nfs/dbraw/zinc/54/68/38/554546838.db2.gz WNFDAAZHHXFRNR-WAVOGARWSA-N 0 2 536.056 4.632 40 30 KJEBLN COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)c1 ZINC000100975658 554546738 /nfs/dbraw/zinc/54/67/38/554546738.db2.gz WSJMNXSFOKKPQO-RTGZZVAKSA-N 0 2 530.027 4.571 40 30 KJEBLN COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)c1 ZINC000100975662 554546811 /nfs/dbraw/zinc/54/68/11/554546811.db2.gz WSJMNXSFOKKPQO-BPMVYWJCSA-N 0 2 530.027 4.571 40 30 KJEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100975665 554546817 /nfs/dbraw/zinc/54/68/17/554546817.db2.gz PTJBLSZHQZMTBY-RTGZZVAKSA-N 0 2 530.027 4.571 40 30 KJEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100975669 554546754 /nfs/dbraw/zinc/54/67/54/554546754.db2.gz PTJBLSZHQZMTBY-BPMVYWJCSA-N 0 2 530.027 4.571 40 30 KJEBLN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100975673 554546774 /nfs/dbraw/zinc/54/67/74/554546774.db2.gz UUJIAWLCIMHHPY-LGADCTONSA-N 0 2 517.991 4.701 40 30 KJEBLN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100975677 554546724 /nfs/dbraw/zinc/54/67/24/554546724.db2.gz UUJIAWLCIMHHPY-NUIVBQGBSA-N 0 2 517.991 4.701 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101042494 554567751 /nfs/dbraw/zinc/56/77/51/554567751.db2.gz JBUFKVWYOZPNQF-RTGZZVAKSA-N 0 2 536.075 4.699 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101042496 554567788 /nfs/dbraw/zinc/56/77/88/554567788.db2.gz JBUFKVWYOZPNQF-BPMVYWJCSA-N 0 2 536.075 4.699 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101042503 554567804 /nfs/dbraw/zinc/56/78/04/554567804.db2.gz DVEONEBDTPMOHP-NUIVBQGBSA-N 0 2 524.039 4.829 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101042504 554567754 /nfs/dbraw/zinc/56/77/54/554567754.db2.gz DVEONEBDTPMOHP-LGADCTONSA-N 0 2 524.039 4.829 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)c1 ZINC000101042506 554567809 /nfs/dbraw/zinc/56/78/09/554567809.db2.gz PZBQQGYWXWPFDF-RTGZZVAKSA-N 0 2 536.075 4.699 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)c1 ZINC000101042509 554567742 /nfs/dbraw/zinc/56/77/42/554567742.db2.gz PZBQQGYWXWPFDF-BPMVYWJCSA-N 0 2 536.075 4.699 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000101042600 554567807 /nfs/dbraw/zinc/56/78/07/554567807.db2.gz NWAAWZXNRSIAIC-NUIVBQGBSA-N 0 2 524.039 4.829 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)cc1 ZINC000101042602 554567786 /nfs/dbraw/zinc/56/77/86/554567786.db2.gz NWAAWZXNRSIAIC-LGADCTONSA-N 0 2 524.039 4.829 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000101042737 554568007 /nfs/dbraw/zinc/56/80/07/554568007.db2.gz GEWAAHVNLKLHLU-UAPGPWSHSA-N 0 2 550.500 4.799 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000101042738 554567955 /nfs/dbraw/zinc/56/79/55/554567955.db2.gz GEWAAHVNLKLHLU-FXFSXJFASA-N 0 2 550.500 4.799 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101042748 554568025 /nfs/dbraw/zinc/56/80/25/554568025.db2.gz NCQAKNNANHMGNV-NUIVBQGBSA-N 0 2 568.490 4.938 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101042752 554568014 /nfs/dbraw/zinc/56/80/14/554568014.db2.gz NCQAKNNANHMGNV-LGADCTONSA-N 0 2 568.490 4.938 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101042755 554568021 /nfs/dbraw/zinc/56/80/21/554568021.db2.gz WAGGAXDHSDYULD-RTGZZVAKSA-N 0 2 580.526 4.808 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101042759 554567938 /nfs/dbraw/zinc/56/79/38/554567938.db2.gz WAGGAXDHSDYULD-BPMVYWJCSA-N 0 2 580.526 4.808 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)c1 ZINC000101042760 554567973 /nfs/dbraw/zinc/56/79/73/554567973.db2.gz DEPLQXSPYVQPFU-RTGZZVAKSA-N 0 2 580.526 4.808 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Br)cc3)N(C3CCCCC3)C2=O)c1 ZINC000101042762 554567945 /nfs/dbraw/zinc/56/79/45/554567945.db2.gz DEPLQXSPYVQPFU-BPMVYWJCSA-N 0 2 580.526 4.808 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101043109 554568172 /nfs/dbraw/zinc/56/81/72/554568172.db2.gz JTWNCWNBPYWNNU-VRCPTZKISA-N 0 2 530.068 4.891 40 30 KJEBLN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000101043111 554568213 /nfs/dbraw/zinc/56/82/13/554568213.db2.gz JTWNCWNBPYWNNU-WDGPBFJASA-N 0 2 530.068 4.891 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)cc1 ZINC000101043113 554568142 /nfs/dbraw/zinc/56/81/42/554568142.db2.gz VZXLFJRSNGGNKE-RXYYWTOOSA-N 0 2 542.104 4.760 40 30 KJEBLN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)cc1 ZINC000101043115 554568175 /nfs/dbraw/zinc/56/81/75/554568175.db2.gz VZXLFJRSNGGNKE-WAVOGARWSA-N 0 2 542.104 4.760 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)c1 ZINC000101043118 554568138 /nfs/dbraw/zinc/56/81/38/554568138.db2.gz KLINHEXFUTWCSH-RXYYWTOOSA-N 0 2 542.104 4.760 40 30 KJEBLN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(Cl)s3)N(C3CCCCC3)C2=O)c1 ZINC000101043120 554568210 /nfs/dbraw/zinc/56/82/10/554568210.db2.gz KLINHEXFUTWCSH-WAVOGARWSA-N 0 2 542.104 4.760 40 30 KJEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000101375921 554746421 /nfs/dbraw/zinc/74/64/21/554746421.db2.gz SAZJHINSIPUKNU-LPYMAVHISA-N 0 2 546.377 4.965 40 30 KJEBLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000101602276 554804289 /nfs/dbraw/zinc/80/42/89/554804289.db2.gz LUCBOBBTJFVJDV-MUUNZHRXSA-N 0 2 521.577 4.765 40 30 KJEBLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000101602280 554804273 /nfs/dbraw/zinc/80/42/73/554804273.db2.gz LUCBOBBTJFVJDV-NDEPHWFRSA-N 0 2 521.577 4.765 40 30 KJEBLN Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O ZINC000101649763 554816702 /nfs/dbraw/zinc/81/67/02/554816702.db2.gz RHKLCZAQQFVWLC-UFIXSJTLSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(I)cc2)N(C)C1=O ZINC000101649763 554816698 /nfs/dbraw/zinc/81/66/98/554816698.db2.gz RHKLCZAQQFVWLC-UFIXSJTLSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(I)cc2)N(C)C1=O ZINC000101649768 554816678 /nfs/dbraw/zinc/81/66/78/554816678.db2.gz RHKLCZAQQFVWLC-QKDOTCOFSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(I)cc2)N(C)C1=O ZINC000101649768 554816675 /nfs/dbraw/zinc/81/66/75/554816675.db2.gz RHKLCZAQQFVWLC-QKDOTCOFSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1Cl ZINC000101650119 554816942 /nfs/dbraw/zinc/81/69/42/554816942.db2.gz SDBXLTMSUBWTOX-IHIJCHFRSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1Cl ZINC000101650119 554816941 /nfs/dbraw/zinc/81/69/41/554816941.db2.gz SDBXLTMSUBWTOX-IHIJCHFRSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1Cl ZINC000101650126 554816928 /nfs/dbraw/zinc/81/69/28/554816928.db2.gz SDBXLTMSUBWTOX-CULCSUMMSA-N 0 2 513.788 4.843 40 30 KJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(I)cc3)N(C)C2=O)cc1Cl ZINC000101650126 554816926 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555147414 /nfs/dbraw/zinc/14/74/14/555147414.db2.gz RCZHUHFAKORNIX-PSZMBVDESA-N 0 2 528.940 4.716 40 30 KJEBLN COc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c(OC)c1 ZINC000102922503 555147412 /nfs/dbraw/zinc/14/74/12/555147412.db2.gz RCZHUHFAKORNIX-PSZMBVDESA-N 0 2 528.940 4.716 40 30 KJEBLN Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000102923745 555148295 /nfs/dbraw/zinc/14/82/95/555148295.db2.gz BCRIAJCMNMSUER-OCVIWRJKSA-N 0 2 529.453 4.805 40 30 KJEBLN Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000102923745 555148292 /nfs/dbraw/zinc/14/82/92/555148292.db2.gz BCRIAJCMNMSUER-OCVIWRJKSA-N 0 2 529.453 4.805 40 30 KJEBLN C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1cc(Br)cc(Br)c1O ZINC000102927177 555151874 /nfs/dbraw/zinc/15/18/74/555151874.db2.gz XVLYNKASPHQQDG-ALHGGCCFSA-N 0 2 512.183 4.768 40 30 KJEBLN CCOC(=O)c1ccc(N=C2SC(c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000102934832 555161962 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CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC ZINC000102961475 555177098 /nfs/dbraw/zinc/17/70/98/555177098.db2.gz SXQSFSNOCPNNBW-IVKNYRDCSA-N 0 2 520.995 4.642 40 30 KJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC ZINC000102961475 555177096 /nfs/dbraw/zinc/17/70/96/555177096.db2.gz SXQSFSNOCPNNBW-IVKNYRDCSA-N 0 2 520.995 4.642 40 30 KJEBLN CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC ZINC000102961481 555177145 /nfs/dbraw/zinc/17/71/45/555177145.db2.gz SXQSFSNOCPNNBW-AXESUUHBSA-N 0 2 520.995 4.642 40 30 KJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1[C@@H](C)COC ZINC000102961481 555177143 /nfs/dbraw/zinc/17/71/43/555177143.db2.gz SXQSFSNOCPNNBW-AXESUUHBSA-N 0 2 520.995 4.642 40 30 KJEBLN CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 ZINC000102961513 555177338 /nfs/dbraw/zinc/17/73/38/555177338.db2.gz KJMDSUDGFOBMEL-BVIVVYHISA-N 0 2 518.035 4.887 40 30 KJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 ZINC000102961513 555177335 /nfs/dbraw/zinc/17/73/35/555177335.db2.gz KJMDSUDGFOBMEL-BVIVVYHISA-N 0 2 518.035 4.887 40 30 KJEBLN CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 ZINC000102961517 555177246 /nfs/dbraw/zinc/17/72/46/555177246.db2.gz KJMDSUDGFOBMEL-JICIJDFBSA-N 0 2 518.035 4.887 40 30 KJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C[C@@H]1CCCO1 ZINC000102961517 555177244 /nfs/dbraw/zinc/17/72/44/555177244.db2.gz KJMDSUDGFOBMEL-JICIJDFBSA-N 0 2 518.035 4.887 40 30 KJEBLN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000102961635 555177558 /nfs/dbraw/zinc/17/75/58/555177558.db2.gz MFUDJQHWPARWBK-WEBDSESRSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2\SC(CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000102961635 555177555 /nfs/dbraw/zinc/17/75/55/555177555.db2.gz MFUDJQHWPARWBK-WEBDSESRSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000102961637 555177641 /nfs/dbraw/zinc/17/76/41/555177641.db2.gz MFUDJQHWPARWBK-FRDMNLSBSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(/N=C2\SC(CC(=O)Nc3cc(OC)ccc3OC)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000102961637 555177638 /nfs/dbraw/zinc/17/76/38/555177638.db2.gz MFUDJQHWPARWBK-FRDMNLSBSA-N 0 2 549.605 4.602 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000102961751 555177814 /nfs/dbraw/zinc/17/78/14/555177814.db2.gz SGCHPIOEMLZCBC-XMQMNSMNSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000102961751 555177811 /nfs/dbraw/zinc/17/78/11/555177811.db2.gz SGCHPIOEMLZCBC-XMQMNSMNSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000102961755 555177738 /nfs/dbraw/zinc/17/77/38/555177738.db2.gz SGCHPIOEMLZCBC-SSTAQYRCSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(CCc3ccccn3)C2=O)c1 ZINC000102961755 555177737 /nfs/dbraw/zinc/17/77/37/555177737.db2.gz SGCHPIOEMLZCBC-SSTAQYRCSA-N 0 2 525.030 4.955 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 ZINC000102961762 555177784 /nfs/dbraw/zinc/17/77/84/555177784.db2.gz YNWDRRGNVCIOSW-ZAROTGLESA-N 0 2 511.003 4.913 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 ZINC000102961762 555177780 /nfs/dbraw/zinc/17/77/80/555177780.db2.gz YNWDRRGNVCIOSW-ZAROTGLESA-N 0 2 511.003 4.913 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 ZINC000102961765 555177802 /nfs/dbraw/zinc/17/78/02/555177802.db2.gz YNWDRRGNVCIOSW-FPCFPJRVSA-N 0 2 511.003 4.913 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(Cc3ccccn3)C2=O)c1 ZINC000102961765 555177799 /nfs/dbraw/zinc/17/77/99/555177799.db2.gz YNWDRRGNVCIOSW-FPCFPJRVSA-N 0 2 511.003 4.913 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000102962077 555178262 /nfs/dbraw/zinc/17/82/62/555178262.db2.gz ZQVQSGAMACUAQW-OSNULUDJSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000102962077 555178259 /nfs/dbraw/zinc/17/82/59/555178259.db2.gz ZQVQSGAMACUAQW-OSNULUDJSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000102962080 555178310 /nfs/dbraw/zinc/17/83/10/555178310.db2.gz ZQVQSGAMACUAQW-FIADLPFWSA-N 0 2 500.020 4.990 40 30 KJEBLN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(Cl)c3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000102962080 555178308 /nfs/dbraw/zinc/17/83/08/555178308.db2.gz ZQVQSGAMACUAQW-FIADLPFWSA-N 0 2 500.020 4.990 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 ZINC000102962503 555178917 /nfs/dbraw/zinc/17/89/17/555178917.db2.gz DBZQEMUPSJVFCJ-MKBDXZJQSA-N 0 2 590.768 4.739 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@H](C)CCC(C)C)C2=O)c1 ZINC000102962503 555178915 /nfs/dbraw/zinc/17/89/15/555178915.db2.gz DBZQEMUPSJVFCJ-MKBDXZJQSA-N 0 2 590.768 4.739 40 30 KJEBLN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@@H](C)CCC(C)C)C2=O)c1 ZINC000102962507 555178949 /nfs/dbraw/zinc/17/89/49/555178949.db2.gz DBZQEMUPSJVFCJ-ZYVYYLMASA-N 0 2 590.768 4.739 40 30 KJEBLN COc1ccc(OC)c(NC(=O)CC2S/C(=N/c3cccc(S(=O)(=O)N(C)C)c3)N([C@@H](C)CCC(C)C)C2=O)c1 ZINC000102962507 555178947 /nfs/dbraw/zinc/17/89/47/555178947.db2.gz DBZQEMUPSJVFCJ-ZYVYYLMASA-N 0 2 590.768 4.739 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 ZINC000102962542 555178939 /nfs/dbraw/zinc/17/89/39/555178939.db2.gz NNRDGXQEJWCZDU-HZVWYJMBSA-N 0 2 540.711 4.788 40 30 KJEBLN CN(C)S(=O)(=O)c1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCC2=CCCCC2)c1 ZINC000102962542 555178936 /nfs/dbraw/zinc/17/89/36/555178936.db2.gz 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KJEBLN COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918702 571444963 /nfs/dbraw/zinc/44/49/63/571444963.db2.gz ZIMARCRHCBMDKZ-OPZJVFPDSA-N 0 2 610.704 4.725 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000150367184 571465043 /nfs/dbraw/zinc/46/50/43/571465043.db2.gz CECLIUBVSZPXGF-RIYZIHGNSA-N 0 2 634.595 4.780 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I ZINC000150371127 571465819 /nfs/dbraw/zinc/46/58/19/571465819.db2.gz ZYFRUOTYRWTSLC-RIYZIHGNSA-N 0 2 679.046 4.890 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I ZINC000150371130 571465823 /nfs/dbraw/zinc/46/58/23/571465823.db2.gz ZYFRUOTYRWTSLC-ZSOIEALJSA-N 0 2 679.046 4.890 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I ZINC000150384473 571468379 /nfs/dbraw/zinc/46/83/79/571468379.db2.gz AMZRHBGPMXZKLM-CXUHLZMHSA-N 0 2 628.204 4.744 40 30 KJEBLN Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N\c1cc(Br)c(O)c(Br)c1 ZINC000150384900 571468498 /nfs/dbraw/zinc/46/84/98/571468498.db2.gz IUGYHZRALCAFMQ-MYYYXRDXSA-N 0 2 656.415 4.515 40 30 KJEBLN N=C(NN=Cc1cc(Br)cc(Br)c1O)NN=Cc1cc(Br)cc(Br)c1O ZINC000150391621 571473937 /nfs/dbraw/zinc/47/39/37/571473937.db2.gz DRBLGJQRNJNLDI-CMDWGMEOSA-N 0 2 612.902 4.630 40 30 KJEBLN N=C(NN=Cc1cc(Br)cc(Br)c1O)NN=Cc1cc(Br)cc(Br)c1O ZINC000150391625 571473926 /nfs/dbraw/zinc/47/39/26/571473926.db2.gz DRBLGJQRNJNLDI-LWKKFVLGSA-N 0 2 612.902 4.630 40 30 KJEBLN Cc1c(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3O)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000150404464 571479032 /nfs/dbraw/zinc/47/90/32/571479032.db2.gz LARWGEOULOJNRL-ZLCNNBNPSA-N 0 2 637.678 4.705 40 30 KJEBLN C=CCOc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O ZINC000150412268 571484397 /nfs/dbraw/zinc/48/43/97/571484397.db2.gz UNQYFMZNMSRKNW-DHDCSXOGSA-N 0 2 698.036 4.527 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1I ZINC000164345081 571546108 /nfs/dbraw/zinc/54/61/08/571546108.db2.gz NYAZQYLAUUVXQC-MHWRWJLKSA-N 0 2 688.256 4.924 40 30 KJEBLN N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000164350146 571546288 /nfs/dbraw/zinc/54/62/88/571546288.db2.gz RGOXYNJRLZEXJX-UFWORHAWSA-N 0 2 719.229 4.742 40 30 KJEBLN C=CCOc1c(I)cc(I)cc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O ZINC000164727292 571550977 /nfs/dbraw/zinc/55/09/77/571550977.db2.gz UNQYFMZNMSRKNW-OQLLNIDSSA-N 0 2 698.036 4.527 40 30 KJEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 ZINC000225795503 572070025 /nfs/dbraw/zinc/07/00/25/572070025.db2.gz NWCAUWHUGAIHKZ-UHFFFAOYSA-N 0 2 511.075 4.695 40 30 KJEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 ZINC000225808649 572073691 /nfs/dbraw/zinc/07/36/91/572073691.db2.gz QOQOZCIMPXITBI-UHFFFAOYSA-N 0 2 511.075 4.695 40 30 KJEBLN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362357 572104217 /nfs/dbraw/zinc/10/42/17/572104217.db2.gz IRCNELXHZOZFSR-KRWDZBQOSA-O 0 2 523.230 4.618 40 30 KJEBLN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362358 572104125 /nfs/dbraw/zinc/10/41/25/572104125.db2.gz IRCNELXHZOZFSR-QGZVFWFLSA-O 0 2 523.230 4.618 40 30 KJEBLN O=C(CCCCCCCCCCc1c2ccccc2[nH+]c2ccccc21)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O ZINC000307761602 572145632 /nfs/dbraw/zinc/14/56/32/572145632.db2.gz GBZQVAMEEFKXNH-RUZDIDTESA-N 0 2 540.638 4.915 40 30 KJEBLN O=C(CCCCCCCCCCc1c2ccccc2[nH+]c2ccccc21)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O ZINC000307761603 572145482 /nfs/dbraw/zinc/14/54/82/572145482.db2.gz GBZQVAMEEFKXNH-VWLOTQADSA-N 0 2 540.638 4.915 40 30 KJEBLN CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000408538488 572198719 /nfs/dbraw/zinc/19/87/19/572198719.db2.gz NTRKGZGAVJNFRL-XLNRJJMWSA-N 0 2 508.571 4.888 40 30 KJEBLN CN1C[C@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@@]12c1ccccc1NC2=O 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ZINC000408568930 572255360 /nfs/dbraw/zinc/25/53/60/572255360.db2.gz VGLKIASQHOETHG-JGDRUYDSSA-N 0 2 559.420 4.954 40 30 KJEBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)ccc1OCc1ccccc1C#N ZINC000408570096 572256272 /nfs/dbraw/zinc/25/62/72/572256272.db2.gz YVXCUVQXHYBATJ-BJBOMGFNSA-N 0 2 524.577 4.590 40 30 KJEBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)ccc1OCc1ccccc1C#N ZINC000408570097 572256355 /nfs/dbraw/zinc/25/63/55/572256355.db2.gz YVXCUVQXHYBATJ-HVZWKLCKSA-N 0 2 524.577 4.590 40 30 KJEBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)ccc1OCc1ccccc1C#N ZINC000408570098 572256352 /nfs/dbraw/zinc/25/63/52/572256352.db2.gz YVXCUVQXHYBATJ-SAWAIYNCSA-N 0 2 524.577 4.590 40 30 KJEBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)ccc1OCc1ccccc1C#N ZINC000408570099 572256278 /nfs/dbraw/zinc/25/62/78/572256278.db2.gz YVXCUVQXHYBATJ-UVLNWTNPSA-N 0 2 524.577 4.590 40 30 KJEBLN COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2O)S1 ZINC000408720612 1066562025 /nfs/dbraw/zinc/56/20/25/1066562025.db2.gz AEZJFTAMNZDHIO-GHXNOFRVSA-N 0 2 500.168 4.523 40 30 KJEBLN Oc1c(I)cc(C=NNc2nc3ccccc3s2)cc1I ZINC000408721892 1066561368 /nfs/dbraw/zinc/56/13/68/1066561368.db2.gz BDGIFQFTPMPKPB-REZTVBANSA-N 0 2 521.121 4.657 40 30 KJEBLN Oc1c(Br)cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br ZINC000408727009 1066559644 /nfs/dbraw/zinc/55/96/44/1066559644.db2.gz OEZWPSFCAHHNKF-ZMOGYAJESA-N 0 2 547.255 4.704 40 30 KJEBLN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000408739377 1066571822 /nfs/dbraw/zinc/57/18/22/1066571822.db2.gz BHRVVMSDZJLANX-DHDCSXOGSA-N 0 2 520.177 4.751 40 30 KJEBLN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000408739409 1066571997 /nfs/dbraw/zinc/57/19/97/1066571997.db2.gz BOPKCUPEXQTRTN-UDWIEESQSA-N 0 2 502.324 4.566 40 30 KJEBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1 ZINC000408739637 1066571352 /nfs/dbraw/zinc/57/13/52/1066571352.db2.gz DMUKPJFXRUARAV-LPYMAVHISA-N 0 2 546.377 4.965 40 30 KJEBLN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000408741684 1066574977 /nfs/dbraw/zinc/57/49/77/1066574977.db2.gz RNHOHPLCTDEGJB-YBEGLDIGSA-N 0 2 550.203 4.842 40 30 KJEBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1 ZINC000408742678 1066574311 /nfs/dbraw/zinc/57/43/11/1066574311.db2.gz XSAHFYTUBPZPKL-CIAFOILYSA-N 0 2 532.350 4.575 40 30 KJEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1I ZINC000408752238 1066580701 /nfs/dbraw/zinc/58/07/01/1066580701.db2.gz CKNGSNVADWDOQM-RIYZIHGNSA-N 0 2 644.057 4.803 40 30 KJEBLN Cc1cc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)S2)cc(C)c1Br ZINC000408752573 1066580752 /nfs/dbraw/zinc/58/07/52/1066580752.db2.gz BVFUKWSFBUHTMW-AVIKPIRVSA-N 0 2 563.886 4.518 40 30 KJEBLN Cc1cc(N=C2NC(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)S2)cc(C)c1Br ZINC000408752574 1066580852 /nfs/dbraw/zinc/58/08/52/1066580852.db2.gz BVFUKWSFBUHTMW-HVVQPJKBSA-N 0 2 563.886 4.518 40 30 KJEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br ZINC000408752616 1066580227 /nfs/dbraw/zinc/58/02/27/1066580227.db2.gz ITXPMXINFCSLNJ-XNTDXEJSSA-N 0 2 520.177 4.751 40 30 KJEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl ZINC000408752655 1066198427 /nfs/dbraw/zinc/19/84/27/1066198427.db2.gz FWANPGWLYNOFEL-RIYZIHGNSA-N 0 2 508.155 4.743 40 30 KJEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1CC=C ZINC000408753072 1066579795 /nfs/dbraw/zinc/57/97/95/1066579795.db2.gz HNFIQABAMVCTHG-LDADJPATSA-N 0 2 558.226 4.927 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCC ZINC000408753623 1066579380 /nfs/dbraw/zinc/57/93/80/1066579380.db2.gz JWRYIRPYHBZBBI-CPNJWEJPSA-N 0 2 513.388 4.950 40 30 KJEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br ZINC000408753726 1066579125 /nfs/dbraw/zinc/57/91/25/1066579125.db2.gz 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4.633 40 30 KJEBLN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000408757794 1066585382 /nfs/dbraw/zinc/58/53/82/1066585382.db2.gz CCUNAQVQTNFMRT-MHWRWJLKSA-N 0 2 562.214 4.597 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)ccc1Br ZINC000408759200 1066584778 /nfs/dbraw/zinc/58/47/78/1066584778.db2.gz ZRFHZYJERVQGRP-LPYMAVHISA-N 0 2 516.351 4.875 40 30 KJEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000408759299 1066584759 /nfs/dbraw/zinc/58/47/59/1066584759.db2.gz BSDNLZRSTXWEOE-MHWRWJLKSA-N 0 2 611.230 4.992 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCC(=O)OCC ZINC000408759410 1066584876 /nfs/dbraw/zinc/58/48/76/1066584876.db2.gz DMLAUSYVPFMDPG-WOJGMQOQSA-N 0 2 606.267 4.857 40 30 KJEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1I ZINC000408759463 1066584348 /nfs/dbraw/zinc/58/43/48/1066584348.db2.gz FMCMMYQTUZWBNX-XNTDXEJSSA-N 0 2 567.177 4.593 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OC ZINC000408759914 1066584285 /nfs/dbraw/zinc/58/42/85/1066584285.db2.gz NZVVKFDANCZOHP-MHWRWJLKSA-N 0 2 534.204 4.924 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC#N)c(I)c3)C2=O)ccc1Br ZINC000408760707 1066583796 /nfs/dbraw/zinc/58/37/96/1066583796.db2.gz DNIJDCLVBAOBSF-NTUHNPAUSA-N 0 2 692.045 4.536 40 30 KJEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC ZINC000408760784 1066583838 /nfs/dbraw/zinc/58/38/38/1066583838.db2.gz FXQIUVIVNBYKJG-OQLLNIDSSA-N 0 2 505.752 4.651 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccccc3C#N)C2=O)ccc1Br ZINC000408761477 1066589017 /nfs/dbraw/zinc/58/90/17/1066589017.db2.gz DZPXSQHSZIDAKV-FYJGNVAPSA-N 0 2 516.351 4.875 40 30 KJEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Br ZINC000408762280 1066589210 /nfs/dbraw/zinc/58/92/10/1066589210.db2.gz NWTSYLYZWYDGRT-RIYZIHGNSA-N 0 2 597.057 4.961 40 30 KJEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC ZINC000408762544 1066588672 /nfs/dbraw/zinc/58/86/72/1066588672.db2.gz PBQQARGCNBFXSF-CPNJWEJPSA-N 0 2 511.372 4.726 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC#N)c(Br)c3)C2=O)ccc1Br ZINC000408762584 1066588465 /nfs/dbraw/zinc/58/84/65/1066588465.db2.gz PNWUHRAUXRVJEM-NTUHNPAUSA-N 0 2 598.045 4.851 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC#N)c(Br)c3)C2=O)ccc1Br ZINC000408763073 1066588690 /nfs/dbraw/zinc/58/86/90/1066588690.db2.gz RCDYAPPGGJMGAT-NTUHNPAUSA-N 0 2 553.594 4.742 40 30 KJEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000408763985 1066588136 /nfs/dbraw/zinc/58/81/36/1066588136.db2.gz HORWELKWCGOEEH-CIAFOILYSA-N 0 2 546.377 4.883 40 30 KJEBLN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC#N)c(I)c3)C2=O)ccc1Br ZINC000408764014 1066587786 /nfs/dbraw/zinc/58/77/86/1066587786.db2.gz HVTBKGNBYIHSII-NTUHNPAUSA-N 0 2 645.045 4.693 40 30 KJEBLN 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ALCBASGHRZRKBP-YDZHTSKRSA-N 0 2 531.496 4.716 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409068370 1066844768 /nfs/dbraw/zinc/84/47/68/1066844768.db2.gz INUIYSSPWNYWJA-BUVRLJJBSA-N 0 2 572.530 4.876 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409068650 1066844130 /nfs/dbraw/zinc/84/41/30/1066844130.db2.gz SGKMPDFABQESCM-HMMYKYKNSA-N 0 2 552.992 4.511 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409068656 1066844274 /nfs/dbraw/zinc/84/42/74/1066844274.db2.gz SIWHTGKJKVXHDJ-RCCKNPSSSA-N 0 2 567.019 4.820 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000409069465 1066842832 /nfs/dbraw/zinc/84/28/32/1066842832.db2.gz DACIFNHFMHUSLY-HYARGMPZSA-N 0 2 531.496 4.716 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccccc1F ZINC000409069508 1066842966 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ZINC000409069907 1066842878 /nfs/dbraw/zinc/84/28/78/1066842878.db2.gz BMKBHYXTDVJGAO-JJIBRWJFSA-N 0 2 546.601 4.556 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409070002 1066318330 /nfs/dbraw/zinc/31/83/30/1066318330.db2.gz MOIOCDZGRVAUAW-PCLIKHOPSA-N 0 2 585.569 4.754 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409070131 1066842277 /nfs/dbraw/zinc/84/22/77/1066842277.db2.gz XPYSJBMEWLNXHP-OEAKJJBVSA-N 0 2 531.496 4.716 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 ZINC000409070275 1066842321 /nfs/dbraw/zinc/84/23/21/1066842321.db2.gz ZRFMHQONCQRDGX-XIEYBQDHSA-N 0 2 576.627 4.647 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409070782 1066841831 /nfs/dbraw/zinc/84/18/31/1066841831.db2.gz ZGOKQINHNZOEKM-BUVRLJJBSA-N 0 2 516.525 4.817 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409070788 1066841819 /nfs/dbraw/zinc/84/18/19/1066841819.db2.gz GUZFEXGDYPKUJZ-BUVRLJJBSA-N 0 2 516.525 4.904 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409071157 1066841125 /nfs/dbraw/zinc/84/11/25/1066841125.db2.gz FGWFYRBDOOLDER-PXLXIMEGSA-N 0 2 552.992 4.511 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409071287 1066318644 /nfs/dbraw/zinc/31/86/44/1066318644.db2.gz QJPKJWTXNJNIJA-LFVJCYFKSA-N 0 2 564.591 4.695 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409071302 1066841144 /nfs/dbraw/zinc/84/11/44/1066841144.db2.gz GPIMFTVSKKJNFE-BUVRLJJBSA-N 0 2 516.525 4.817 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409071487 1066840519 /nfs/dbraw/zinc/84/05/19/1066840519.db2.gz RPOXDKREBZAGDE-BUVRLJJBSA-N 0 2 527.533 4.967 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409071606 1066840061 /nfs/dbraw/zinc/84/00/61/1066840061.db2.gz KOKWFWWDYZEBDM-BUVRLJJBSA-N 0 2 516.525 4.904 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409072114 1066318676 /nfs/dbraw/zinc/31/86/76/1066318676.db2.gz BIZKTSZWQRWYNS-HZHRSRAPSA-N 0 2 583.018 4.520 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409072179 1066840096 /nfs/dbraw/zinc/84/00/96/1066840096.db2.gz MGVLGVDJDAOVFY-HZHRSRAPSA-N 0 2 567.019 4.820 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409072229 1066840195 /nfs/dbraw/zinc/84/01/95/1066840195.db2.gz JJRIAPBFUSPTSJ-KOEQRZSOSA-N 0 2 576.627 4.565 40 30 KJEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC ZINC000409072496 1066839381 /nfs/dbraw/zinc/83/93/81/1066839381.db2.gz VQRQTEHBXMALDY-NLRVBDNBSA-N 0 2 522.557 4.681 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 ZINC000409072608 1066839426 /nfs/dbraw/zinc/83/94/26/1066839426.db2.gz CYIDBKZBLZLABY-LTGZKZEYSA-N 0 2 567.019 4.901 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409072738 1066839472 /nfs/dbraw/zinc/83/94/72/1066839472.db2.gz DCXYIZGJYRTLRP-HZHRSRAPSA-N 0 2 612.016 4.810 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409072872 1066839497 /nfs/dbraw/zinc/83/94/97/1066839497.db2.gz NVROSORKVYDNDS-PXLXIMEGSA-N 0 2 597.443 4.620 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409072959 1066839046 /nfs/dbraw/zinc/83/90/46/1066839046.db2.gz UJKMPLCVDLKSKZ-PCLIKHOPSA-N 0 2 557.559 4.976 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409072961 1066839079 /nfs/dbraw/zinc/83/90/79/1066839079.db2.gz OCMFOMXIKRDDDP-HYARGMPZSA-N 0 2 552.992 4.511 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409073173 1066839131 /nfs/dbraw/zinc/83/91/31/1066839131.db2.gz XXLSSCNERCCLLV-PCLIKHOPSA-N 0 2 540.572 4.764 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409073344 1066838963 /nfs/dbraw/zinc/83/89/63/1066838963.db2.gz YDUIMGZCQGZBFJ-ZVHZXABRSA-N 0 2 527.533 4.886 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409073371 1066838412 /nfs/dbraw/zinc/83/84/12/1066838412.db2.gz MNRXHZZFWTTXBV-OEAKJJBVSA-N 0 2 612.016 4.810 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409073544 1066838504 /nfs/dbraw/zinc/83/85/04/1066838504.db2.gz ZUVWVKVXRAFFCK-PXLXIMEGSA-N 0 2 552.992 4.511 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409073554 1066319277 /nfs/dbraw/zinc/31/92/77/1066319277.db2.gz ZWICLVOKGFEZDS-HZHRSRAPSA-N 0 2 611.470 4.929 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409073643 1066319336 /nfs/dbraw/zinc/31/93/36/1066319336.db2.gz QWGMUBGYIVRPQD-ZVHZXABRSA-N 0 2 572.530 4.876 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409073705 1066319419 /nfs/dbraw/zinc/31/94/19/1066319419.db2.gz XADUNUGQKQPOQN-BUVRLJJBSA-N 0 2 527.533 4.886 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409073711 1066838529 /nfs/dbraw/zinc/83/85/29/1066838529.db2.gz XARSZCHTEAHCLC-PCLIKHOPSA-N 0 2 560.628 4.783 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409073812 1066837941 /nfs/dbraw/zinc/83/79/41/1066837941.db2.gz NNNPKWLSESNRNX-BUVRLJJBSA-N 0 2 544.535 4.595 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409074158 1066837815 /nfs/dbraw/zinc/83/78/15/1066837815.db2.gz KQCMWKAGFJFLOS-KOEQRZSOSA-N 0 2 540.572 4.846 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409074182 1066837885 /nfs/dbraw/zinc/83/78/85/1066837885.db2.gz KUIAQRHDMTYWLV-LFVJCYFKSA-N 0 2 527.533 4.967 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccccc1F ZINC000409074216 1066319094 /nfs/dbraw/zinc/31/90/94/1066319094.db2.gz LAKQFQDRZBFIFU-LFVJCYFKSA-N 0 2 558.562 4.985 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 ZINC000409074358 1066319444 /nfs/dbraw/zinc/31/94/44/1066319444.db2.gz QBVKSLIARIKRKT-HZHRSRAPSA-N 0 2 567.019 4.901 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000409074391 1066833955 /nfs/dbraw/zinc/83/39/55/1066833955.db2.gz QRILASLFDNQUOR-LPYMAVHISA-N 0 2 531.496 4.716 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409074681 1066837289 /nfs/dbraw/zinc/83/72/89/1066837289.db2.gz UPORXTWKTFKVQA-LFVJCYFKSA-N 0 2 527.533 4.967 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409074862 1066837313 /nfs/dbraw/zinc/83/73/13/1066837313.db2.gz NHOQSHXWCDQUGI-OEAKJJBVSA-N 0 2 567.019 4.820 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409075209 1066836659 /nfs/dbraw/zinc/83/66/59/1066836659.db2.gz PSEIEGKGQLYCRO-OEAKJJBVSA-N 0 2 502.498 4.514 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409075530 1066836161 /nfs/dbraw/zinc/83/61/61/1066836161.db2.gz RKVWGDIONRJDQL-XQNSMLJCSA-N 0 2 567.019 4.901 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409075620 1066836200 /nfs/dbraw/zinc/83/62/00/1066836200.db2.gz SJZXIDDDYXDQLK-YDZHTSKRSA-N 0 2 531.496 4.716 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409075870 1066835507 /nfs/dbraw/zinc/83/55/07/1066835507.db2.gz UWPZBCCJWAKYLZ-LFVJCYFKSA-N 0 2 597.045 4.910 40 30 KJEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409076124 1066835356 /nfs/dbraw/zinc/83/53/56/1066835356.db2.gz YAYPNCNIPRKFME-OEAKJJBVSA-N 0 2 531.496 4.716 40 30 KJEBLN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)C1c3ccccc3C2c2ccccc21 ZINC000409077012 1066834381 /nfs/dbraw/zinc/83/43/81/1066834381.db2.gz CKAVDMCHGKEFKG-CBTDLIBYSA-N 0 2 568.221 4.849 40 30 KJEBLN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)C1c3ccccc3C2c2ccccc21 ZINC000409077013 1066834307 /nfs/dbraw/zinc/83/43/07/1066834307.db2.gz CKAVDMCHGKEFKG-CSUXXBCKSA-N 0 2 568.221 4.849 40 30 KJEBLN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1O)C1c3ccccc3C2c2ccccc21 ZINC000409077014 1066834268 /nfs/dbraw/zinc/83/42/68/1066834268.db2.gz CKAVDMCHGKEFKG-KOISPRCHSA-N 0 2 568.221 4.849 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409077673 1066848891 /nfs/dbraw/zinc/84/88/91/1066848891.db2.gz FSORZYUHEWUSCO-FYJGNVAPSA-N 0 2 574.502 4.795 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409079034 1066847591 /nfs/dbraw/zinc/84/75/91/1066847591.db2.gz JTOZZJJTZDAAKN-RGVLZGJSSA-N 0 2 589.473 4.607 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409079270 1066847113 /nfs/dbraw/zinc/84/71/13/1066847113.db2.gz JCCFQLUDRZUNJX-FYJGNVAPSA-N 0 2 574.502 4.707 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409080377 1066845907 /nfs/dbraw/zinc/84/59/07/1066845907.db2.gz NJTFRAVJYFJIOK-HYARGMPZSA-N 0 2 616.539 4.876 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409080907 1066845938 /nfs/dbraw/zinc/84/59/38/1066845938.db2.gz OFJXTYBYJOJUES-CIAFOILYSA-N 0 2 603.500 4.997 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409082762 1066854299 /nfs/dbraw/zinc/85/42/99/1066854299.db2.gz RDERJQXZLQGHJR-UDWIEESQSA-N 0 2 589.473 4.607 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409083903 1066852323 /nfs/dbraw/zinc/85/23/23/1066852323.db2.gz VYZQFSOCATZAKZ-UDWIEESQSA-N 0 2 562.466 4.838 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409083934 1066852427 /nfs/dbraw/zinc/85/24/27/1066852427.db2.gz LWKCADZECLEVJH-DEDYPNTBSA-N 0 2 544.476 4.699 40 30 KJEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409090942 1066865832 /nfs/dbraw/zinc/86/58/32/1066865832.db2.gz NXGHELGBGFFUAD-FYJGNVAPSA-N 0 2 603.500 4.997 40 30 KJEBLN O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c1 ZINC000409098370 1066322225 /nfs/dbraw/zinc/32/22/25/1066322225.db2.gz QCAPRRJWWPORPN-SSGMKTMXSA-N 0 2 516.623 4.502 40 30 KJEBLN O=C(N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1)c1ccc(Cl)cc1 ZINC000409132491 1066906854 /nfs/dbraw/zinc/90/68/54/1066906854.db2.gz YFPUKFRWPUJGII-QPEQYQDCSA-N 0 2 516.598 4.971 40 30 KJEBLN FC(F)(F)c1ccccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)[nH+]2)o1 ZINC000409194444 1066952457 /nfs/dbraw/zinc/95/24/57/1066952457.db2.gz BZAPIHIUZVIGEM-MUFRIFMGSA-N 0 2 509.492 4.599 40 30 KJEBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409234392 1066976165 /nfs/dbraw/zinc/97/61/65/1066976165.db2.gz ZTQZENTYWKDNPP-JFLMPSFJSA-N 0 2 517.545 4.606 40 30 KJEBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000409242577 1066981176 /nfs/dbraw/zinc/98/11/76/1066981176.db2.gz OUXIDMWMQVXASK-XSFVSMFZSA-N 0 2 514.607 4.971 40 30 KJEBLN O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000409246872 1066341000 /nfs/dbraw/zinc/34/10/00/1066341000.db2.gz KKHSHXICYJBDJM-SSGMKTMXSA-N 0 2 516.623 4.502 40 30 KJEBLN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000409290255 1067025874 /nfs/dbraw/zinc/02/58/74/1067025874.db2.gz KOZZICVIRMMAIC-UHFFFAOYSA-N 0 2 515.987 4.580 40 30 KJEBLN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000409299103 1067037083 /nfs/dbraw/zinc/03/70/83/1067037083.db2.gz PJGJLNMKDCYIOW-UHFFFAOYSA-N 0 2 530.014 4.834 40 30 KJEBLN CCOC(=O)COc1c(I)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000409334541 1067051866 /nfs/dbraw/zinc/05/18/66/1067051866.db2.gz GSIFFOIQPJQVKV-BSWUMJHHSA-N 0 2 558.419 4.506 40 30 KJEBLN CCOC(=O)COc1c(I)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000409334543 1067052019 /nfs/dbraw/zinc/05/20/19/1067052019.db2.gz GSIFFOIQPJQVKV-OFXRGRJRSA-N 0 2 558.419 4.506 40 30 KJEBLN CCOC(=O)COc1c(Br)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000409335553 1067051018 /nfs/dbraw/zinc/05/10/18/1067051018.db2.gz JXWGNTTYQVKRGA-BSWUMJHHSA-N 0 2 511.419 4.664 40 30 KJEBLN CCOC(=O)COc1c(Br)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000409335555 1067050829 /nfs/dbraw/zinc/05/08/29/1067050829.db2.gz JXWGNTTYQVKRGA-OFXRGRJRSA-N 0 2 511.419 4.664 40 30 KJEBLN COc1c(I)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1I ZINC000409335613 1067050802 /nfs/dbraw/zinc/05/08/02/1067050802.db2.gz KSFHFIKLCJYMKR-HVHWSSCQSA-N 0 2 568.199 4.779 40 30 KJEBLN COc1c(I)cc(C=C2SC(=N)C(c3nccs3)=C2O)cc1I ZINC000409335616 1067051074 /nfs/dbraw/zinc/05/10/74/1067051074.db2.gz KSFHFIKLCJYMKR-VCPBJOFHSA-N 0 2 568.199 4.779 40 30 KJEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)ccc1OCC(=O)Nc1ccccc1 ZINC000409337670 1067064339 /nfs/dbraw/zinc/06/43/39/1067064339.db2.gz XQBBWGXUKLCVGQ-BMNGGQDWSA-N 0 2 508.625 4.935 40 30 KJEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)ccc1OCC(=O)Nc1ccccc1 ZINC000409337671 1067064215 /nfs/dbraw/zinc/06/42/15/1067064215.db2.gz XQBBWGXUKLCVGQ-IAGUEFTLSA-N 0 2 508.625 4.935 40 30 KJEBLN CCOC(=O)COc1c(Br)cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OCC ZINC000409337714 1066359259 /nfs/dbraw/zinc/35/92/59/1066359259.db2.gz YXUXEMUMWPYEMF-IDJOFDSPSA-N 0 2 540.461 4.621 40 30 KJEBLN CCOC(=O)COc1c(Br)cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OCC ZINC000409337715 1067064153 /nfs/dbraw/zinc/06/41/53/1067064153.db2.gz YXUXEMUMWPYEMF-IVXRUOPASA-N 0 2 540.461 4.621 40 30 KJEBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409390429 1067106922 /nfs/dbraw/zinc/10/69/22/1067106922.db2.gz FIKUFCMCCMIHDP-JVWAILMASA-N 0 2 517.545 4.606 40 30 KJEBLN N#Cc1ccccc1COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000409399601 1067114564 /nfs/dbraw/zinc/11/45/64/1067114564.db2.gz KHSFRYRFLPFVHG-GRSHGNNSSA-N 0 2 647.210 4.808 40 30 KJEBLN C=CCOc1c(Br)c(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC ZINC000409400133 1067112717 /nfs/dbraw/zinc/11/27/17/1067112717.db2.gz PEPRSGNKMXKSID-PTNGSMBKSA-N 0 2 522.193 4.637 40 30 KJEBLN COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O ZINC001547138648 1067202341 /nfs/dbraw/zinc/20/23/41/1067202341.db2.gz DSCKGCZECFSKOA-OIESYPEGSA-N 0 2 765.083 4.596 40 30 KJEBLN COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O ZINC001547138650 1067202590 /nfs/dbraw/zinc/20/25/90/1067202590.db2.gz DSCKGCZECFSKOA-PDVHPOCTSA-N 0 2 765.083 4.596 40 30 KJEBLN