smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1SCc1c(F)cccc1Cl ZINC000001029491 194005412 /nfs/dbraw/zinc/00/54/12/194005412.db2.gz ZYGJUQYMJBITSE-UHFFFAOYSA-N 0 2 483.970 5.569 50 0 JKAALN CSc1[nH]nc(NC(=O)c2ccc(Cl)c(Cl)c2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037456 194007348 /nfs/dbraw/zinc/00/73/48/194007348.db2.gz FGELNAJPWGIPBW-UHFFFAOYSA-N 0 2 476.794 5.177 50 0 JKAALN CSc1n[nH]c(NC(=O)c2ccc(Cl)c(Cl)c2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037456 194007349 /nfs/dbraw/zinc/00/73/49/194007349.db2.gz FGELNAJPWGIPBW-UHFFFAOYSA-N 0 2 476.794 5.177 50 0 JKAALN CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 ZINC000001082895 194020704 /nfs/dbraw/zinc/02/07/04/194020704.db2.gz LXNJUMBYEUVMGV-GFCCVEGCSA-N 0 2 472.426 5.001 50 0 JKAALN O=C(Nc1cccc2ccccc21)c1ccccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000001120533 194033587 /nfs/dbraw/zinc/03/35/87/194033587.db2.gz ABQRVHGTYFKGMU-UHFFFAOYSA-N 0 2 453.523 5.441 50 0 JKAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000001175980 194061892 /nfs/dbraw/zinc/06/18/92/194061892.db2.gz INKBYUGUWKEXJF-WQRHYEAKSA-N 0 2 483.307 5.785 50 0 JKAALN CC(C)c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3c(F)cccc3Cl)C2=O)cc1 ZINC000001320595 194083984 /nfs/dbraw/zinc/08/39/84/194083984.db2.gz DCKPNWZOUXXYPB-AREMUKBSSA-N 0 2 451.925 5.610 50 0 JKAALN CC(C)c1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001320618 194084038 /nfs/dbraw/zinc/08/40/38/194084038.db2.gz UYWVDYOETOHWKD-SANMLTNESA-N 0 2 468.380 6.124 50 0 JKAALN O=C(C[C@@]1(O)C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21)c1ccc(Br)cc1 ZINC000001320605 194084063 /nfs/dbraw/zinc/08/40/63/194084063.db2.gz WWXQDAHTODKEAL-QHCPKHFHSA-N 0 2 488.740 5.249 50 0 JKAALN Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1 ZINC000001320457 194084070 /nfs/dbraw/zinc/08/40/70/194084070.db2.gz IWTLDUBGBROITK-SANMLTNESA-N 0 2 496.401 5.790 50 0 JKAALN CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 ZINC000001320597 194084098 /nfs/dbraw/zinc/08/40/98/194084098.db2.gz HFVZWKNWOCBJCS-HHHXNRCGSA-N 0 2 465.952 5.784 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@](O)(CC(=O)c2ccc(Br)s2)C1=O ZINC000001320450 194084107 /nfs/dbraw/zinc/08/41/07/194084107.db2.gz BFCNACCSQYNOKI-RUZDIDTESA-N 0 2 498.442 5.950 50 0 JKAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccc3ccccc3c2)c2ccc(Br)cc21)c1ccccc1 ZINC000001320516 194084124 /nfs/dbraw/zinc/08/41/24/194084124.db2.gz JIVXVFHQDXOYSN-MHZLTWQESA-N 0 2 486.365 5.610 50 0 JKAALN COc1cccc(NC(=O)CSc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CCCC4)c1 ZINC000001322095 194085001 /nfs/dbraw/zinc/08/50/01/194085001.db2.gz YMCZOWAXZYEXSV-UHFFFAOYSA-N 0 2 492.670 6.056 50 0 JKAALN CCOC(=O)c1oc2cc(OC(=O)c3ccccc3C)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000001322258 194085006 /nfs/dbraw/zinc/08/50/06/194085006.db2.gz FBXCKQSFMWCANX-UHFFFAOYSA-N 0 2 488.492 5.182 50 0 JKAALN CCOC(=O)c1oc2cc(OCc3cccc(OC)c3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000001322799 194085188 /nfs/dbraw/zinc/08/51/88/194085188.db2.gz FHAYLZMLYFFGHX-UHFFFAOYSA-N 0 2 490.508 5.242 50 0 biogenic JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000001388535 194113866 /nfs/dbraw/zinc/11/38/66/194113866.db2.gz IODFOINJXQXYHE-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000001391911 194114241 /nfs/dbraw/zinc/11/42/41/194114241.db2.gz XIQNMPBVZBZIAP-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 aggregator JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404651 194115550 /nfs/dbraw/zinc/11/55/50/194115550.db2.gz SCRSGNFXQDDBAG-RUZDIDTESA-N 0 2 488.385 6.296 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)nc(C)n1 ZINC000001516922 194127274 /nfs/dbraw/zinc/12/72/74/194127274.db2.gz QHHUQMAHZVYBPZ-UHFFFAOYSA-N 0 2 472.979 5.015 50 0 JKAALN COc1ccc(NC(=S)Oc2cccc(C(=O)Nc3cccc(Br)c3)c2)cc1 ZINC000001444642 194122218 /nfs/dbraw/zinc/12/22/18/194122218.db2.gz SKXKSUABEUIVPE-UHFFFAOYSA-N 0 2 457.349 5.486 50 0 JKAALN O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000001444694 194122307 /nfs/dbraw/zinc/12/23/07/194122307.db2.gz FDJVLZIFNJHCMJ-UHFFFAOYSA-N 0 2 461.768 6.131 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001445899 194122621 /nfs/dbraw/zinc/12/26/21/194122621.db2.gz YBIFMJXYVPCMSO-QHCPKHFHSA-N 0 2 478.321 5.737 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000001776153 194138043 /nfs/dbraw/zinc/13/80/43/194138043.db2.gz UWPZHDGCPLJNQF-UHFFFAOYSA-N 0 2 489.782 5.590 50 0 JKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@H]4CCCC[C@H]4C)cc3)c(=O)c2cc1OCC ZINC000003010224 194203604 /nfs/dbraw/zinc/20/36/04/194203604.db2.gz QSZALDLUHGOTMI-UTKZUKDTSA-N 0 2 495.645 5.213 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000003133398 194230048 /nfs/dbraw/zinc/23/00/48/194230048.db2.gz GDQZXLYBWFZALW-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000003133401 194230068 /nfs/dbraw/zinc/23/00/68/194230068.db2.gz KVDNMOLMIIIGBB-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN COc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000003133401 194230072 /nfs/dbraw/zinc/23/00/72/194230072.db2.gz KVDNMOLMIIIGBB-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(Br)c1 ZINC000003169316 194233321 /nfs/dbraw/zinc/23/33/21/194233321.db2.gz VKPXTOCRYLWGIV-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN COc1cc2c(cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)oc1ccccc12 ZINC000003515949 194334587 /nfs/dbraw/zinc/33/45/87/194334587.db2.gz RCJADOCLXOREEN-UHFFFAOYSA-N 0 2 478.551 5.709 50 0 JKAALN COc1cccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccc(Cl)cc1 ZINC000009892663 195016625 /nfs/dbraw/zinc/01/66/25/195016625.db2.gz JGUUEPRKVINMME-UHFFFAOYSA-N 0 2 482.964 5.075 50 0 JKAALN Cc1ccc(C)c(NC(=O)Cc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1 ZINC000012742899 195101318 /nfs/dbraw/zinc/10/13/18/195101318.db2.gz UIVQDVDIJJICAH-UHFFFAOYSA-N 0 2 463.386 5.592 50 0 JKAALN O=C1CCCN1c1ccc(NCc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)cc1 ZINC000012739637 195100562 /nfs/dbraw/zinc/10/05/62/195100562.db2.gz VXQBGHCOODDELG-UHFFFAOYSA-N 0 2 450.951 5.044 50 0 JKAALN O=c1nc(CSc2nnc(NC[C@H]3CCCO3)s2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000012791939 195132826 /nfs/dbraw/zinc/13/28/26/195132826.db2.gz ZQYQLZDNTPTFBK-CYBMUJFWSA-N 0 2 492.051 5.452 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccs2)cc1 ZINC000020855058 195231878 /nfs/dbraw/zinc/23/18/78/195231878.db2.gz HPXZKVGOWVWDKI-OAQYLSRUSA-N 0 2 450.361 5.959 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020849953 195230820 /nfs/dbraw/zinc/23/08/20/195230820.db2.gz FVTITBKFPBYJAD-CLJLJLNGSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1F ZINC000020903864 195243642 /nfs/dbraw/zinc/24/36/42/195243642.db2.gz YPXHGRLKXNXJGY-RBBKRZOGSA-N 0 2 492.601 5.374 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903586 195243838 /nfs/dbraw/zinc/24/38/38/195243838.db2.gz HYMJGNVSDVYDNA-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000020903596 195243902 /nfs/dbraw/zinc/24/39/02/195243902.db2.gz INXQAOMLGUOLHB-XZOQPEGZSA-N 0 2 490.535 5.143 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903582 195243910 /nfs/dbraw/zinc/24/39/10/195243910.db2.gz HYMJGNVSDVYDNA-RPWUZVMVSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020904070 195244296 /nfs/dbraw/zinc/24/42/96/195244296.db2.gz FAEVDRSJQNQACI-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1F ZINC000020903913 195244421 /nfs/dbraw/zinc/24/44/21/195244421.db2.gz JALQZWMSNWLTDA-PZJWPPBQSA-N 0 2 478.574 5.065 50 0 JKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCCCC1 ZINC000003357158 520863900 /nfs/dbraw/zinc/86/39/00/520863900.db2.gz QIQMBVKEGKDJAT-UHFFFAOYSA-N 0 2 487.847 5.682 50 0 JKAALN CCOc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)cc1 ZINC000013347504 521101186 /nfs/dbraw/zinc/10/11/86/521101186.db2.gz ZMLVHNNJWSWUON-UHFFFAOYSA-N 0 2 482.587 5.448 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1 ZINC000033306489 521195689 /nfs/dbraw/zinc/19/56/89/521195689.db2.gz XGIHMQFTIDUFBI-VQHVLOKHSA-N 0 2 485.509 5.383 50 0 JKAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882710 521204404 /nfs/dbraw/zinc/20/44/04/521204404.db2.gz MVCUTMMBNBXWBB-GOSISDBHSA-N 0 2 485.997 5.064 50 0 JKAALN CCCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000033122351 521338490 /nfs/dbraw/zinc/33/84/90/521338490.db2.gz ZPHPXCMBUNYBLA-UHFFFAOYSA-N 0 2 480.040 5.052 50 0 JKAALN CCC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc34)c2C1 ZINC000004642538 521363375 /nfs/dbraw/zinc/36/33/75/521363375.db2.gz BENYRYORYAQQHU-MRXNPFEDSA-N 0 2 453.629 6.989 50 0 JKAALN CCC(C)(C)[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc34)c2C1 ZINC000004642539 521367256 /nfs/dbraw/zinc/36/72/56/521367256.db2.gz BENYRYORYAQQHU-INIZCTEOSA-N 0 2 453.629 6.989 50 0 JKAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)sc(C)c1-c1ccccc1 ZINC000008648253 521413339 /nfs/dbraw/zinc/41/33/39/521413339.db2.gz CUEZFIHPMBKTOA-UHFFFAOYSA-N 0 2 469.506 5.720 50 0 JKAALN CCOc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCC3)c(C)c2cc(C)c1C ZINC000065010691 521553532 /nfs/dbraw/zinc/55/35/32/521553532.db2.gz QILKNIIBIFESER-UHFFFAOYSA-N 0 2 470.591 5.184 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccccc2OCc2ccccc2)C1 ZINC000033575872 521730174 /nfs/dbraw/zinc/73/01/74/521730174.db2.gz VAQQNZFDQXFGGC-JWGURIENSA-N 0 2 450.538 5.888 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccccc2OCc2ccccc2)C1 ZINC000033575872 521730176 /nfs/dbraw/zinc/73/01/76/521730176.db2.gz VAQQNZFDQXFGGC-JWGURIENSA-N 0 2 450.538 5.888 50 0 JKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000012414315 522434363 /nfs/dbraw/zinc/43/43/63/522434363.db2.gz GKUHRQJKBYWGEN-UHFFFAOYSA-N 0 2 466.378 5.073 50 0 JKAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)sc1C ZINC000046141533 523843917 /nfs/dbraw/zinc/84/39/17/523843917.db2.gz UBPAOTZDUAAKSH-UHFFFAOYSA-N 0 2 459.524 5.030 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490512 523876185 /nfs/dbraw/zinc/87/61/85/523876185.db2.gz PMZIJCWGJMPKOH-RPBOFIJWSA-N 0 2 498.608 5.182 50 0 JKAALN CCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491102 523974888 /nfs/dbraw/zinc/97/48/88/523974888.db2.gz WAWSZYVLBWRDHO-FTJBHMTQSA-N 0 2 496.636 5.735 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)c1 ZINC000017206937 524197397 /nfs/dbraw/zinc/19/73/97/524197397.db2.gz GTXGDEFDTFRVIC-UHFFFAOYSA-N 0 2 456.930 5.584 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491377 524231921 /nfs/dbraw/zinc/23/19/21/524231921.db2.gz JJNDZQDBMDYEGU-FTJBHMTQSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491386 524232104 /nfs/dbraw/zinc/23/21/04/524232104.db2.gz ITDVJMUEPCEZTQ-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491367 524232667 /nfs/dbraw/zinc/23/26/67/524232667.db2.gz QNOOUJXNHXMFRN-CLJLJLNGSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491290 524232954 /nfs/dbraw/zinc/23/29/54/524232954.db2.gz MKUCQXDKIATBCF-BJKOFHAPSA-N 0 2 468.582 5.173 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491381 524233617 /nfs/dbraw/zinc/23/36/17/524233617.db2.gz JJNDZQDBMDYEGU-UIOOFZCWSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490915 524233731 /nfs/dbraw/zinc/23/37/31/524233731.db2.gz PRQBMWDCXLIRBN-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN COc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)cc1Cl ZINC000024747121 524514172 /nfs/dbraw/zinc/51/41/72/524514172.db2.gz ICQFAMWIAKQFFO-UHFFFAOYSA-N 0 2 477.782 5.005 50 0 JKAALN COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000009971423 524646543 /nfs/dbraw/zinc/64/65/43/524646543.db2.gz ZCKLILHZWBBLHX-UHFFFAOYSA-N 0 2 451.331 5.055 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491302 525089209 /nfs/dbraw/zinc/08/92/09/525089209.db2.gz NTEKMUCAPHSIQS-RPBOFIJWSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491306 525089376 /nfs/dbraw/zinc/08/93/76/525089376.db2.gz NTEKMUCAPHSIQS-DQEYMECFSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491062 525090765 /nfs/dbraw/zinc/09/07/65/525090765.db2.gz BFDJKWUPFOZLGD-RPBOFIJWSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490832 525090845 /nfs/dbraw/zinc/09/08/45/525090845.db2.gz ALQWDMBEPRYOOZ-UIOOFZCWSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1Cl ZINC000013361354 525186457 /nfs/dbraw/zinc/18/64/57/525186457.db2.gz OJFICKIKGRWEQL-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2=O)c1 ZINC000021882767 525246578 /nfs/dbraw/zinc/24/65/78/525246578.db2.gz XDOUUGGCZBTKDX-UHFFFAOYSA-N 0 2 499.596 5.153 50 0 JKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1C ZINC000002272393 525329980 /nfs/dbraw/zinc/32/99/80/525329980.db2.gz FUSBGVWYOMZTGS-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000012252826 525634345 /nfs/dbraw/zinc/63/43/45/525634345.db2.gz SWXPJGNGWPWZDD-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000012252826 525634353 /nfs/dbraw/zinc/63/43/53/525634353.db2.gz SWXPJGNGWPWZDD-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2c(C)cccc2C)cc1 ZINC000012252789 525634476 /nfs/dbraw/zinc/63/44/76/525634476.db2.gz PGVOUTRRDBVWDB-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2c(C)cccc2C)cc1 ZINC000012252789 525634484 /nfs/dbraw/zinc/63/44/84/525634484.db2.gz PGVOUTRRDBVWDB-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2cc(C)ccc2C)cc1 ZINC000012252774 525634866 /nfs/dbraw/zinc/63/48/66/525634866.db2.gz KZCDGHQBAQNVHH-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2cc(C)ccc2C)cc1 ZINC000012252774 525634872 /nfs/dbraw/zinc/63/48/72/525634872.db2.gz KZCDGHQBAQNVHH-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(OC)ccc4OC)cc3Cl)sc2c1 ZINC000033169076 525655293 /nfs/dbraw/zinc/65/52/93/525655293.db2.gz QSUOOIFTOMAKRO-UHFFFAOYSA-N 0 2 490.990 5.443 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491153 525793277 /nfs/dbraw/zinc/79/32/77/525793277.db2.gz HJGIIRCBPKDAPK-UIOOFZCWSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2oc1C(=O)N1CCCCC1 ZINC000065010687 525942100 /nfs/dbraw/zinc/94/21/00/525942100.db2.gz AMHCXFBOSGRXBE-UHFFFAOYSA-N 0 2 478.973 5.577 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(F)c(F)c3)c2oc1C(=O)N1CCCCCC1 ZINC000065010999 525942761 /nfs/dbraw/zinc/94/27/61/525942761.db2.gz LTUAJTZQBAQSAV-UHFFFAOYSA-N 0 2 476.545 5.453 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2oc1C(=O)N1CCCCCC1 ZINC000065010916 525944876 /nfs/dbraw/zinc/94/48/76/525944876.db2.gz MIQUSQLAORMMJT-UHFFFAOYSA-N 0 2 468.619 5.792 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C)c3)c2oc1C(=O)N1CCCCCC1 ZINC000065011025 525945047 /nfs/dbraw/zinc/94/50/47/525945047.db2.gz VGOSOTNRBTVOCC-UHFFFAOYSA-N 0 2 454.592 5.483 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491155 525986595 /nfs/dbraw/zinc/98/65/95/525986595.db2.gz HJGIIRCBPKDAPK-FTJBHMTQSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020491072 525986896 /nfs/dbraw/zinc/98/68/96/525986896.db2.gz NJLOUVVEQLLGQX-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020491112 525987892 /nfs/dbraw/zinc/98/78/92/525987892.db2.gz QZWMPWBOXFBUDJ-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020491116 525988289 /nfs/dbraw/zinc/98/82/89/525988289.db2.gz QZWMPWBOXFBUDJ-RPWUZVMVSA-N 0 2 486.572 5.312 50 0 JKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020491320 526181657 /nfs/dbraw/zinc/18/16/57/526181657.db2.gz XINWUDSDKZOVFH-JWQCQUIFSA-N 0 2 498.608 5.182 50 0 JKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020491078 526182081 /nfs/dbraw/zinc/18/20/81/526182081.db2.gz XVBSSOLBSDBILH-RPBOFIJWSA-N 0 2 498.608 5.182 50 0 JKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020491084 526183374 /nfs/dbraw/zinc/18/33/74/526183374.db2.gz XVBSSOLBSDBILH-LOSJGSFVSA-N 0 2 498.608 5.182 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490680 527146020 /nfs/dbraw/zinc/14/60/20/527146020.db2.gz YBHAQZKHBUPTLX-GOTSBHOMSA-N 0 2 490.535 5.143 50 0 JKAALN O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)Nc2ccc3ccccc3c2)c1 ZINC000003079494 527157051 /nfs/dbraw/zinc/15/70/51/527157051.db2.gz TWBUODKYQQHXQK-UHFFFAOYSA-N 0 2 477.383 6.630 50 0 JKAALN Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c(=O)c2c1C ZINC000000652681 553733693 /nfs/dbraw/zinc/73/36/93/553733693.db2.gz YVADRDDNHWLQCY-UHFFFAOYSA-N 0 2 498.402 5.109 50 0 JKAALN O=C(CSC(=S)N1CCOCC1)N1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000000667888 553743668 /nfs/dbraw/zinc/74/36/68/553743668.db2.gz LJNACDHGGFMIRW-DEOSSOPVSA-N 0 2 497.730 5.259 50 0 JKAALN CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000000675307 553749262 /nfs/dbraw/zinc/74/92/62/553749262.db2.gz CWMXDKIBTSSKKT-UHFFFAOYSA-N 0 2 494.436 5.256 50 0 JKAALN COc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000000681985 553754076 /nfs/dbraw/zinc/75/40/76/553754076.db2.gz DWIFLOBMMZHIHF-UHFFFAOYSA-N 0 2 472.566 5.343 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000001226924 553936369 /nfs/dbraw/zinc/93/63/69/553936369.db2.gz SALJUBIPQUWIMY-UHFFFAOYSA-N 0 2 489.782 5.590 50 0 JKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Cl)cc(Cl)c1O ZINC000001919973 554004862 /nfs/dbraw/zinc/00/48/62/554004862.db2.gz TWQMBIJACCJZFB-UHFFFAOYSA-N 0 2 493.173 8.204 50 0 JKAALN O=c1[nH]c(=S)[nH]c2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCc1sccc1-3 ZINC000002150659 554069355 /nfs/dbraw/zinc/06/93/55/554069355.db2.gz BQDFDRIPBWPDNV-UHFFFAOYSA-N 0 2 454.001 6.343 50 0 JKAALN COc1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)C[C@H](C(C)C)OC4)cc1 ZINC000002269209 554126173 /nfs/dbraw/zinc/12/61/73/554126173.db2.gz BWGVGOPAHSGAGD-OAQYLSRUSA-N 0 2 484.687 6.361 50 0 JKAALN COc1cccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 ZINC000002269626 554126241 /nfs/dbraw/zinc/12/62/41/554126241.db2.gz GQKJXHLYLMBFKF-DJUQAAIZSA-N 0 2 490.603 6.831 50 0 JKAALN Cc1oc2ccc(OCc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2c1C(=O)OC(C)C ZINC000002269664 554126252 /nfs/dbraw/zinc/12/62/52/554126252.db2.gz JTVAHGQYTNXMQH-UHFFFAOYSA-N 0 2 467.521 7.207 50 0 JKAALN CCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 ZINC000002290390 554134626 /nfs/dbraw/zinc/13/46/26/554134626.db2.gz VKZCGWVVCJMXDN-UHFFFAOYSA-N 0 2 483.593 6.345 50 0 JKAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000002290390 554134627 /nfs/dbraw/zinc/13/46/27/554134627.db2.gz VKZCGWVVCJMXDN-UHFFFAOYSA-N 0 2 483.593 6.345 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1OC(F)F)c1ccc(Cl)cc1 ZINC000002294115 554136899 /nfs/dbraw/zinc/13/68/99/554136899.db2.gz WJDAGZFMSFJJBM-UHFFFAOYSA-N 0 2 476.892 5.429 50 0 JKAALN Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O ZINC000002300610 554139337 /nfs/dbraw/zinc/13/93/37/554139337.db2.gz NFSRDVCPPZZGKG-UHFFFAOYSA-N 0 2 464.776 7.829 50 0 JKAALN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002307752 554142583 /nfs/dbraw/zinc/14/25/83/554142583.db2.gz DDBBTBYYNVHAHR-UHFFFAOYSA-N 0 2 486.981 5.016 50 0 JKAALN Cc1cc(Br)ccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000002349481 554160757 /nfs/dbraw/zinc/16/07/57/554160757.db2.gz SGKPPFBTBLXLFL-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000002411539 554192355 /nfs/dbraw/zinc/19/23/55/554192355.db2.gz WMDKYVBKCACMKI-UHFFFAOYSA-N 0 2 476.558 5.049 50 0 JKAALN Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000002412372 554192900 /nfs/dbraw/zinc/19/29/00/554192900.db2.gz RTZDEUGNNNFRQE-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN O=S(=O)(c1ccc(F)cc1)N1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000002419558 554197495 /nfs/dbraw/zinc/19/74/95/554197495.db2.gz XVHCDBAINOELBI-VWLOTQADSA-N 0 2 452.595 5.910 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)cc1 ZINC000002438761 554208675 /nfs/dbraw/zinc/20/86/75/554208675.db2.gz REKWUQSJUGRWTI-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000002626590 554250152 /nfs/dbraw/zinc/25/01/52/554250152.db2.gz XOXZKZMPJRAJOT-UHFFFAOYSA-N 0 2 494.381 5.763 50 0 JKAALN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000002649807 554265988 /nfs/dbraw/zinc/26/59/88/554265988.db2.gz ZSNAEOZFHYOANV-UHFFFAOYSA-N 0 2 460.886 5.473 50 0 JKAALN FC(F)c1cc(C2CC2)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 ZINC000002731463 554315847 /nfs/dbraw/zinc/31/58/47/554315847.db2.gz UDPSIIPJDIEYTJ-UHFFFAOYSA-N 0 2 461.929 5.240 50 0 JKAALN Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)sc2c1 ZINC000002740115 554321305 /nfs/dbraw/zinc/32/13/05/554321305.db2.gz DNYSZBWSHJTEGZ-UHFFFAOYSA-N 0 2 487.006 5.323 50 0 JKAALN Cc1nn(C[C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1Cl ZINC000002809372 554359381 /nfs/dbraw/zinc/35/93/81/554359381.db2.gz NLIJUHDWGGBMDX-LLVKDONJSA-N 0 2 480.400 5.589 50 0 JKAALN O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1 ZINC000003051837 554424413 /nfs/dbraw/zinc/42/44/13/554424413.db2.gz LQINNKKGQLEJIJ-UHFFFAOYSA-N 0 2 453.995 5.159 50 0 JKAALN CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)ccc21 ZINC000003169310 554428102 /nfs/dbraw/zinc/42/81/02/554428102.db2.gz HQOVCVNGKYAINE-UHFFFAOYSA-N 0 2 493.592 6.302 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1nc2ccccc2s1)c1ccccc1 ZINC000003321933 554451280 /nfs/dbraw/zinc/45/12/80/554451280.db2.gz ZUINIKUMHAQBEL-UHFFFAOYSA-N 0 2 450.570 5.192 50 0 JKAALN COc1ccc(-n2c(SCc3nc(=O)c4sccc4[nH]3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000003336065 554453685 /nfs/dbraw/zinc/45/36/85/554453685.db2.gz QNPFINVAHKQMSW-UHFFFAOYSA-N 0 2 481.990 5.187 50 0 JKAALN O=C(OCc1cc(Cl)ccc1OC(F)F)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000003346591 554455260 /nfs/dbraw/zinc/45/52/60/554455260.db2.gz QHLPRJQLEJWOBH-UHFFFAOYSA-N 0 2 473.906 5.161 50 0 JKAALN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 ZINC000003631049 554467766 /nfs/dbraw/zinc/46/77/66/554467766.db2.gz JUHDTUPDEWAMJU-UHFFFAOYSA-N 0 2 455.461 5.005 50 0 JKAALN Cc1ccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4Cl)N=C3c3ccccc3)C2=O)cc1 ZINC000004239706 554476343 /nfs/dbraw/zinc/47/63/43/554476343.db2.gz GTAAISWNDWOEAC-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN Cc1ccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4Cl)[nH]c3-c3ccccc3)C2=O)cc1 ZINC000004239706 554476345 /nfs/dbraw/zinc/47/63/45/554476345.db2.gz GTAAISWNDWOEAC-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000006141569 554508427 /nfs/dbraw/zinc/50/84/27/554508427.db2.gz BNRIJHHWNWBPNZ-LBPRGKRZSA-N 0 2 499.397 5.040 50 0 JKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000006141571 554508435 /nfs/dbraw/zinc/50/84/35/554508435.db2.gz BNRIJHHWNWBPNZ-GFCCVEGCSA-N 0 2 499.397 5.040 50 0 JKAALN CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1C ZINC000006146140 554510333 /nfs/dbraw/zinc/51/03/33/554510333.db2.gz XZGOWDYADOEIJU-UHFFFAOYSA-N 0 2 485.008 5.001 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1C ZINC000006153431 554512417 /nfs/dbraw/zinc/51/24/17/554512417.db2.gz HIVLAMJBZSPGIA-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1C ZINC000006153431 554512418 /nfs/dbraw/zinc/51/24/18/554512418.db2.gz HIVLAMJBZSPGIA-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)CCCC(C)C)c1 ZINC000006170896 554514418 /nfs/dbraw/zinc/51/44/18/554514418.db2.gz SQVWTHMJQRKTDD-QGZVFWFLSA-N 0 2 474.652 5.804 50 0 JKAALN CCc1cc2c(cc1O)oc([C@@H](CCSC)NC(=O)OC(C)(C)C)c(-c1nc(C)cs1)c2=O ZINC000008740015 554641768 /nfs/dbraw/zinc/64/17/68/554641768.db2.gz FPEZFRFEXBMAMQ-MRXNPFEDSA-N 0 2 490.647 5.812 50 0 biogenic JKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008757121 554659529 /nfs/dbraw/zinc/65/95/29/554659529.db2.gz SSQFLNGSXKALDR-UHFFFAOYSA-N 0 2 471.478 5.291 50 0 JKAALN CC(C)(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000008837480 554738311 /nfs/dbraw/zinc/73/83/11/554738311.db2.gz IQSMPUBUFWANEO-UKILVPOCSA-N 0 2 461.403 6.989 50 0 JKAALN CC[C@@H](NC(=O)c1cc(Cl)c(C)c(Cl)c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC ZINC000008843262 554740541 /nfs/dbraw/zinc/74/05/41/554740541.db2.gz AXOAKZFQANXHKD-QFIPXVFZSA-N 0 2 494.503 7.928 50 0 JKAALN COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O ZINC000008965122 554839193 /nfs/dbraw/zinc/83/91/93/554839193.db2.gz RSFLVXHYRLNIHJ-HXUWFJFHSA-N 0 2 477.460 5.745 50 0 JKAALN COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 ZINC000008965121 554839253 /nfs/dbraw/zinc/83/92/53/554839253.db2.gz HKFTXDIIGVZBSW-FQEVSTJZSA-N 0 2 461.461 6.039 50 0 JKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2ccccc2Cl)cc1 ZINC000009011864 554864483 /nfs/dbraw/zinc/86/44/83/554864483.db2.gz FNYSTFRQDGFVDA-UHFFFAOYSA-N 0 2 484.990 5.194 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1 ZINC000009272199 555044829 /nfs/dbraw/zinc/04/48/29/555044829.db2.gz QYCQBTLJNZCRDI-QHCPKHFHSA-N 0 2 460.331 5.598 50 0 JKAALN O=C1C[C@H](c2ccc(F)cc2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000009345779 555112250 /nfs/dbraw/zinc/11/22/50/555112250.db2.gz JULWQKFHEGPQGA-LJQANCHMSA-N 0 2 461.500 5.882 50 0 JKAALN COc1ccccc1-c1c(C)n[nH]c1-c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O ZINC000009410075 555175821 /nfs/dbraw/zinc/17/58/21/555175821.db2.gz IZFNVZZUGBXMFZ-UHFFFAOYSA-N 0 2 455.341 6.652 50 0 JKAALN COc1ccccc1-c1c(C)n[nH]c1-c1ccc(OCc2ccc(Br)cc2)cc1O ZINC000009410104 555175832 /nfs/dbraw/zinc/17/58/32/555175832.db2.gz FCGYNRRWAQSFIX-UHFFFAOYSA-N 0 2 465.347 6.108 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000009432201 555201222 /nfs/dbraw/zinc/20/12/22/555201222.db2.gz NHZQHZMWFXWQBI-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000009432202 555201295 /nfs/dbraw/zinc/20/12/95/555201295.db2.gz NHZQHZMWFXWQBI-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432257 555201307 /nfs/dbraw/zinc/20/13/07/555201307.db2.gz CGJWOXJESDGLEI-DQEYMECFSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432224 555201351 /nfs/dbraw/zinc/20/13/51/555201351.db2.gz COKHHJVZSGWOHG-FTJBHMTQSA-N 0 2 496.636 5.790 50 0 JKAALN CCOc1cc(/C=C2\C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OC(F)F ZINC000009545476 555338204 /nfs/dbraw/zinc/33/82/04/555338204.db2.gz NGVWORDXBLYUAU-LFIBNONCSA-N 0 2 454.473 5.309 50 0 JKAALN CCOc1cc(/C=C2\C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OC(F)F ZINC000009545476 555338209 /nfs/dbraw/zinc/33/82/09/555338209.db2.gz NGVWORDXBLYUAU-LFIBNONCSA-N 0 2 454.473 5.309 50 0 JKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)ccc1OC ZINC000009645920 555358918 /nfs/dbraw/zinc/35/89/18/555358918.db2.gz LPMWGISHTOEQJP-UHFFFAOYSA-N 0 2 451.953 5.055 50 0 JKAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 ZINC000013346740 555377363 /nfs/dbraw/zinc/37/73/63/555377363.db2.gz VJUAHQUFOHNQES-UHFFFAOYSA-N 0 2 460.964 5.435 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)cc1 ZINC000013347488 555377682 /nfs/dbraw/zinc/37/76/82/555377682.db2.gz MHCGCPIHJOXBEZ-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccc(F)cc4)ccc3s2)cc1 ZINC000013347534 555377902 /nfs/dbraw/zinc/37/79/02/555377902.db2.gz SQEPTZRJESZVJJ-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cccc(F)c4)ccc3s2)cc1 ZINC000013347631 555378017 /nfs/dbraw/zinc/37/80/17/555378017.db2.gz KIHVWESJHBTBOY-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN CCOc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1 ZINC000013348986 555378808 /nfs/dbraw/zinc/37/88/08/555378808.db2.gz XZOMLAFMEVNUOX-UHFFFAOYSA-N 0 2 482.587 5.448 50 0 JKAALN COc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1OC ZINC000013348965 555378849 /nfs/dbraw/zinc/37/88/49/555378849.db2.gz BIGWYLDJULEOEB-UHFFFAOYSA-N 0 2 498.586 5.067 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3s2)cc1 ZINC000013348961 555378855 /nfs/dbraw/zinc/37/88/55/555378855.db2.gz ZDFBZBUDQCIRQW-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3s2)cc1 ZINC000013349031 555378859 /nfs/dbraw/zinc/37/88/59/555378859.db2.gz APCCRDBGRIVUIT-UHFFFAOYSA-N 0 2 474.514 5.328 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1 ZINC000013348969 555378872 /nfs/dbraw/zinc/37/88/72/555378872.db2.gz ODXKFAWGYIIPET-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN CCc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013348998 555378877 /nfs/dbraw/zinc/37/88/77/555378877.db2.gz CQIWNOJKKQFEDN-UHFFFAOYSA-N 0 2 466.588 5.612 50 0 JKAALN CCOc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013348982 555378896 /nfs/dbraw/zinc/37/88/96/555378896.db2.gz OQINXEKWFOQNDB-UHFFFAOYSA-N 0 2 482.587 5.448 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cccc(F)c4)cc3s2)cc1 ZINC000013349117 555378977 /nfs/dbraw/zinc/37/89/77/555378977.db2.gz SZXPYPQMRKTNAX-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc3s2)cc1 ZINC000013348949 555379005 /nfs/dbraw/zinc/37/90/05/555379005.db2.gz XVWMKSGKUWZCAG-UHFFFAOYSA-N 0 2 487.006 6.011 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3c(cc(NC(=O)Nc4ccccc4Cl)cc3C)s2)cc1 ZINC000013349152 555379206 /nfs/dbraw/zinc/37/92/06/555379206.db2.gz SLBCSUMTJNIMMJ-UHFFFAOYSA-N 0 2 487.006 6.011 50 0 JKAALN COc1cccc(NC(=O)Nc2cc3sc(NS(=O)(=O)c4ccccc4)nc3c(C)c2)c1 ZINC000013349480 555379530 /nfs/dbraw/zinc/37/95/30/555379530.db2.gz UOIQILPTGHYDSV-UHFFFAOYSA-N 0 2 468.560 5.058 50 0 JKAALN Cc1ccc(-c2coc(-c3cccc(NS(=O)(=O)c4ccc(Br)s4)c3)n2)cc1 ZINC000013359158 555385248 /nfs/dbraw/zinc/38/52/48/555385248.db2.gz MYJXJXMOUQOBOX-UHFFFAOYSA-N 0 2 475.389 5.942 50 0 JKAALN CCOc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1 ZINC000013361376 555387003 /nfs/dbraw/zinc/38/70/03/555387003.db2.gz KDSOPYQVFKGYMK-UHFFFAOYSA-N 0 2 468.560 5.140 50 0 JKAALN CCc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1 ZINC000013361350 555387019 /nfs/dbraw/zinc/38/70/19/555387019.db2.gz LIYYWFMRYQSZTG-UHFFFAOYSA-N 0 2 452.561 5.304 50 0 JKAALN Cc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009678965 555403087 /nfs/dbraw/zinc/40/30/87/555403087.db2.gz UOZJYKICTDAWPX-QHCPKHFHSA-N 0 2 478.777 6.551 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2cccc(F)c2)N1c1ccc(Cl)cc1 ZINC000009678974 555403295 /nfs/dbraw/zinc/40/32/95/555403295.db2.gz FMVZKYMHRCAFEV-JOCHJYFZSA-N 0 2 482.740 6.382 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679033 555403360 /nfs/dbraw/zinc/40/33/60/555403360.db2.gz RXGURGWJKXOUKU-DEOSSOPVSA-N 0 2 490.357 5.606 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679034 555403467 /nfs/dbraw/zinc/40/34/67/555403467.db2.gz QRAPWSFOADVPIY-XMMPIXPASA-N 0 2 490.357 5.606 50 0 JKAALN COc1ccccc1[C@@H]1c2c(-c3ccc(Br)cc3)n[nH]c2C(=O)N1c1ccc(Cl)cc1 ZINC000009678971 555403514 /nfs/dbraw/zinc/40/35/14/555403514.db2.gz VASMHCBBKQASID-HSZRJFAPSA-N 0 2 494.776 6.251 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2cccs2)N1c1ccc(Cl)cc1 ZINC000009678989 555403526 /nfs/dbraw/zinc/40/35/26/555403526.db2.gz UWRUGNXWFLPEPP-HXUWFJFHSA-N 0 2 470.779 6.304 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679074 555403751 /nfs/dbraw/zinc/40/37/51/555403751.db2.gz NUQCQGVVCONSSV-HSZRJFAPSA-N 0 2 476.330 5.303 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679039 555403857 /nfs/dbraw/zinc/40/38/57/555403857.db2.gz IULHFUFVCQODME-XMMPIXPASA-N 0 2 474.358 5.906 50 0 JKAALN CCc1ccc([C@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)cc1 ZINC000009679050 555403887 /nfs/dbraw/zinc/40/38/87/555403887.db2.gz OZDYWEQDLOAVFY-VWLOTQADSA-N 0 2 488.385 6.160 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679073 555403913 /nfs/dbraw/zinc/40/39/13/555403913.db2.gz QLGWKTGBUAMRPV-NRFANRHFSA-N 0 2 466.360 5.659 50 0 JKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679161 555404288 /nfs/dbraw/zinc/40/42/88/555404288.db2.gz SEQBXTLVTDIBQJ-XMMPIXPASA-N 0 2 474.358 5.906 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000009679181 555404742 /nfs/dbraw/zinc/40/47/42/555404742.db2.gz ZGDZGPRMYVGBRL-QHCPKHFHSA-N 0 2 462.322 6.037 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000009679179 555404763 /nfs/dbraw/zinc/40/47/63/555404763.db2.gz ZGDZGPRMYVGBRL-HSZRJFAPSA-N 0 2 462.322 6.037 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000009679199 555404907 /nfs/dbraw/zinc/40/49/07/555404907.db2.gz IPDPKWDUNHWCSI-QHCPKHFHSA-N 0 2 460.331 5.603 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009679241 555405237 /nfs/dbraw/zinc/40/52/37/555405237.db2.gz PGSBRKOTLKCQEH-SANMLTNESA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679280 555405386 /nfs/dbraw/zinc/40/53/86/555405386.db2.gz OYWMOGYSSRXXFT-AREMUKBSSA-N 0 2 495.535 5.098 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(OC)c2)cc1 ZINC000009679400 555406237 /nfs/dbraw/zinc/40/62/37/555406237.db2.gz IJIYQTBNUYBRDX-HHHXNRCGSA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679411 555406339 /nfs/dbraw/zinc/40/63/39/555406339.db2.gz GVNNGOSCPVHPAW-SANMLTNESA-N 0 2 485.515 5.541 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679591 555406779 /nfs/dbraw/zinc/40/67/79/555406779.db2.gz DEVFDDIWKRNTOL-DEOSSOPVSA-N 0 2 489.553 5.169 50 0 JKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S1 ZINC000009597357 555414307 /nfs/dbraw/zinc/41/43/07/555414307.db2.gz GICCECBKNHBBSX-UKILVPOCSA-N 0 2 498.608 5.182 50 0 JKAALN CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009703934 555428879 /nfs/dbraw/zinc/42/88/79/555428879.db2.gz MIBJIEBDGQUMMK-UHFFFAOYSA-N 0 2 455.388 5.128 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccc(F)cc4)nn3cnc1O2 ZINC000013540565 555488894 /nfs/dbraw/zinc/48/88/94/555488894.db2.gz ITFNUBZBGDLXPL-NRFANRHFSA-N 0 2 464.460 5.303 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccncc4)nn3cnc1O2 ZINC000013554756 555493523 /nfs/dbraw/zinc/49/35/23/555493523.db2.gz WWDCTTNXTPKNSK-HXUWFJFHSA-N 0 2 481.903 5.213 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013555945 555493700 /nfs/dbraw/zinc/49/37/00/555493700.db2.gz NPAKPRCQPPVMIQ-OAQYLSRUSA-N 0 2 496.914 5.523 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1C(c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013555945 555493702 /nfs/dbraw/zinc/49/37/02/555493702.db2.gz NPAKPRCQPPVMIQ-OAQYLSRUSA-N 0 2 496.914 5.523 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccc(C)cc4)nn3cnc1O2 ZINC000013557294 555494322 /nfs/dbraw/zinc/49/43/22/555494322.db2.gz QJIHIFSVHAMKIO-QFIPXVFZSA-N 0 2 460.497 5.473 50 0 JKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000009782627 555503513 /nfs/dbraw/zinc/50/35/13/555503513.db2.gz XUHUQXAABISOAX-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN CCOC(=O)c1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009782624 555503533 /nfs/dbraw/zinc/50/35/33/555503533.db2.gz IEPCQKDUDGZOSM-UHFFFAOYSA-N 0 2 496.976 5.313 50 0 JKAALN Cc1ccc(C)c(NC(=O)[C@H](Sc2ccccc2NC(=S)Nc2ccccc2)c2ccccc2)c1 ZINC000013578933 555517429 /nfs/dbraw/zinc/51/74/29/555517429.db2.gz KKHCBMSAYXOAIN-HHHXNRCGSA-N 0 2 497.689 7.584 50 0 JKAALN O=S(=O)([N-]c1nc2ccccc2nc1Nc1ccc([NH+]2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000009858075 555559431 /nfs/dbraw/zinc/55/94/31/555559431.db2.gz LPVYLNYCBSDRPP-UHFFFAOYSA-N 0 2 494.020 5.818 50 0 JKAALN COc1ccc(Cl)cc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000009858120 555559642 /nfs/dbraw/zinc/55/96/42/555559642.db2.gz ROJSFRCWUIORRY-UHFFFAOYSA-N 0 2 489.384 5.798 50 0 JKAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cc(C)ccc3OC)nc2c1 ZINC000009858111 555559708 /nfs/dbraw/zinc/55/97/08/555559708.db2.gz WCDQJKVHUIVFHI-UHFFFAOYSA-N 0 2 484.965 5.153 50 0 JKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 ZINC000013739392 555606712 /nfs/dbraw/zinc/60/67/12/555606712.db2.gz GXNNSDSMWWWUDF-HXUWFJFHSA-N 0 2 475.444 5.759 50 0 JKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020134815 555659382 /nfs/dbraw/zinc/65/93/82/555659382.db2.gz ARBOYSYJLDCKLR-RPBOFIJWSA-N 0 2 498.608 5.263 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020134681 555659394 /nfs/dbraw/zinc/65/93/94/555659394.db2.gz WINUGKLXBDRAPD-DHIUTWEWSA-N 0 2 489.000 5.518 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020134698 555659463 /nfs/dbraw/zinc/65/94/63/555659463.db2.gz WHTNLKANVWOZRW-XZOQPEGZSA-N 0 2 489.000 5.518 50 0 JKAALN CCc1nnc([C@@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000011614290 555790696 /nfs/dbraw/zinc/79/06/96/555790696.db2.gz DYWVYJROYYAUFW-CTNGQTDRSA-N 0 2 464.974 6.096 50 0 JKAALN C[C@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000020568965 555822629 /nfs/dbraw/zinc/82/26/29/555822629.db2.gz UVYGFPHZEFMPBH-LBPRGKRZSA-N 0 2 497.853 5.011 50 0 JKAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)[C@@H]1C ZINC000020645507 555846862 /nfs/dbraw/zinc/84/68/62/555846862.db2.gz UQNBXSOAPDYHBE-SXGZJXTBSA-N 0 2 456.011 5.315 50 0 JKAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)[C@@H]1C ZINC000020645503 555846944 /nfs/dbraw/zinc/84/69/44/555846944.db2.gz UQNBXSOAPDYHBE-STXHMFSFSA-N 0 2 456.011 5.315 50 0 JKAALN O=C(OCc1nc(=O)c2sccc2[nH]1)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000021981530 555859228 /nfs/dbraw/zinc/85/92/28/555859228.db2.gz CEMADEQWFFBTGT-UHFFFAOYSA-N 0 2 453.932 5.272 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(C)cc3C)[nH]2)cc1 ZINC000012112531 555909364 /nfs/dbraw/zinc/90/93/64/555909364.db2.gz WIKAXHJPGKPGDA-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112531 555909365 /nfs/dbraw/zinc/90/93/65/555909365.db2.gz WIKAXHJPGKPGDA-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccc(C)c(Cl)c1 ZINC000015671509 555928678 /nfs/dbraw/zinc/92/86/78/555928678.db2.gz PEEQFKBYVXPFAM-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccc(C)c(Cl)c1 ZINC000015671509 555928681 /nfs/dbraw/zinc/92/86/81/555928681.db2.gz PEEQFKBYVXPFAM-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN COC(=O)c1cc2nc(Cc3ccccc3)oc2c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000012401123 555975662 /nfs/dbraw/zinc/97/56/62/555975662.db2.gz DXAKLFNWYJBFOA-UHFFFAOYSA-N 0 2 478.570 5.304 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000015858785 556025910 /nfs/dbraw/zinc/02/59/10/556025910.db2.gz KJJNAYVZZLVOHB-UHFFFAOYSA-N 0 2 470.957 5.682 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1C ZINC000015858780 556025980 /nfs/dbraw/zinc/02/59/80/556025980.db2.gz LMCBVJACBADANG-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN Cc1cc(NC(=O)c2ccc(Cl)cc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862123 556035189 /nfs/dbraw/zinc/03/51/89/556035189.db2.gz MSRRZZHTDKCKFH-UHFFFAOYSA-N 0 2 457.964 5.311 50 0 JKAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1 ZINC000015870255 556050006 /nfs/dbraw/zinc/05/00/06/556050006.db2.gz KMOXEIVMVMIZHP-UHFFFAOYSA-N 0 2 480.011 5.278 50 0 JKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(F)cc1Cl ZINC000015911204 556065083 /nfs/dbraw/zinc/06/50/83/556065083.db2.gz UIMIZTIAAQCPPF-UHFFFAOYSA-N 0 2 460.893 5.414 50 0 JKAALN CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000015911163 556065174 /nfs/dbraw/zinc/06/51/74/556065174.db2.gz MGQHZNOJOMKWEW-UHFFFAOYSA-N 0 2 488.613 5.983 50 0 JKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000015911206 556065195 /nfs/dbraw/zinc/06/51/95/556065195.db2.gz VOVVDPIMAKMRFI-UHFFFAOYSA-N 0 2 474.630 6.343 50 0 JKAALN COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000012656288 556099098 /nfs/dbraw/zinc/09/90/98/556099098.db2.gz VHGHQPVYSFVISC-OAQYLSRUSA-N 0 2 453.516 5.038 50 0 biogenic JKAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000012819770 556115609 /nfs/dbraw/zinc/11/56/09/556115609.db2.gz WNOADIWHQLPKLR-UHFFFAOYSA-N 0 2 476.455 5.201 50 0 JKAALN CCOc1cccc([C@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000024193203 556126286 /nfs/dbraw/zinc/12/62/86/556126286.db2.gz UCIDYIFZFJWEHO-NRFANRHFSA-N 0 2 487.936 5.209 50 0 JKAALN CCc1cccc(C)c1Nc1nc2cc(OC)ccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000016162369 556127767 /nfs/dbraw/zinc/12/77/67/556127767.db2.gz VCNFHJIATSQFFE-UHFFFAOYSA-N 0 2 482.993 5.707 50 0 JKAALN Cn1c(SCc2cc(=O)oc3cc(O)c(Cl)cc23)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012974858 556166909 /nfs/dbraw/zinc/16/69/09/556166909.db2.gz WTMAARZEBHXFPG-UHFFFAOYSA-N 0 2 455.967 5.537 50 0 JKAALN C[C@@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)c1cccc2ccccc21 ZINC000012976499 556168981 /nfs/dbraw/zinc/16/89/81/556168981.db2.gz XREILFJKVANKCE-LLVKDONJSA-N 0 2 491.425 5.735 50 0 JKAALN C[C@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)c1cccc2ccccc21 ZINC000012976501 556169432 /nfs/dbraw/zinc/16/94/32/556169432.db2.gz XREILFJKVANKCE-NSHDSACASA-N 0 2 491.425 5.735 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 ZINC000016955719 556186935 /nfs/dbraw/zinc/18/69/35/556186935.db2.gz RLXPARQICZHROT-UHFFFAOYSA-N 0 2 478.883 5.846 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000016956579 556187293 /nfs/dbraw/zinc/18/72/93/556187293.db2.gz KLZVDFGMNHASJV-UHFFFAOYSA-N 0 2 463.321 5.620 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1F)c1ccc(F)cc1 ZINC000017206330 556240670 /nfs/dbraw/zinc/24/06/70/556240670.db2.gz QCOAZRPPSWLHGH-UHFFFAOYSA-N 0 2 491.317 5.215 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)cc1C ZINC000017207849 556241095 /nfs/dbraw/zinc/24/10/95/556241095.db2.gz FIYPRWSIJSKSEJ-UHFFFAOYSA-N 0 2 473.385 6.098 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)c1 ZINC000017208054 556241416 /nfs/dbraw/zinc/24/14/16/556241416.db2.gz FQLCXYFCCZSNKW-UHFFFAOYSA-N 0 2 497.418 5.862 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 ZINC000017208152 556241575 /nfs/dbraw/zinc/24/15/75/556241575.db2.gz QXOBHTOYKFWYDO-UHFFFAOYSA-N 0 2 463.321 5.620 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2F)cc1 ZINC000017246500 556246536 /nfs/dbraw/zinc/24/65/36/556246536.db2.gz AODMTUFJLJAUML-UHFFFAOYSA-N 0 2 487.354 5.384 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OCc3ccccc3)cc2)cc1 ZINC000017251405 556247820 /nfs/dbraw/zinc/24/78/20/556247820.db2.gz NYRZDZMIYAHNPL-UHFFFAOYSA-N 0 2 496.592 6.062 50 0 JKAALN COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1Cl ZINC000017252133 556248330 /nfs/dbraw/zinc/24/83/30/556248330.db2.gz LEQWROYJUQRYGF-UHFFFAOYSA-N 0 2 498.992 5.462 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000027490454 556280527 /nfs/dbraw/zinc/28/05/27/556280527.db2.gz BEJYQTJLZAEUIB-UHFFFAOYSA-N 0 2 499.017 5.123 50 0 JKAALN Cc1nc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc1-c1ccccc1 ZINC000029913484 556360381 /nfs/dbraw/zinc/36/03/81/556360381.db2.gz XSLJFUPJTDNGCI-UHFFFAOYSA-N 0 2 455.586 5.233 50 0 JKAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000032093172 556414866 /nfs/dbraw/zinc/41/48/66/556414866.db2.gz SUTFQUJUVUQIOR-HXUWFJFHSA-N 0 2 497.220 5.181 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008595441 562943827 /nfs/dbraw/zinc/94/38/27/562943827.db2.gz JGPZTZQLLCHNPC-DEOSSOPVSA-N 0 2 489.553 5.082 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(C)cc2)cc1 ZINC000008595665 562943973 /nfs/dbraw/zinc/94/39/73/562943973.db2.gz SGFCEYJTEWNQES-SANMLTNESA-N 0 2 467.525 5.320 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000008595661 562944022 /nfs/dbraw/zinc/94/40/22/562944022.db2.gz DRYMJQZNLKAPRO-VWLOTQADSA-N 0 2 487.943 5.665 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000008595659 562944062 /nfs/dbraw/zinc/94/40/62/562944062.db2.gz DRYMJQZNLKAPRO-RUZDIDTESA-N 0 2 487.943 5.665 50 0 JKAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(Cl)ccc3OC)nc2c1 ZINC000008603787 562946051 /nfs/dbraw/zinc/94/60/51/562946051.db2.gz CMBHEFNDQOSUGC-UHFFFAOYSA-N 0 2 484.965 5.153 50 0 JKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)ccc1OC ZINC000008605386 562946691 /nfs/dbraw/zinc/94/66/91/562946691.db2.gz KLYFGZAHLNPYCZ-UHFFFAOYSA-N 0 2 465.980 5.363 50 0 JKAALN COc1cc2c(cc1NS(=O)(=O)c1ccc(I)cc1)oc1ccccc12 ZINC000008674481 569592864 /nfs/dbraw/zinc/59/28/64/569592864.db2.gz SSOXQOMGLUDSSQ-UHFFFAOYSA-N 0 2 479.295 5.000 50 0 JKAALN CC(C)C[NH+](CC(C)C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000032962136 569602894 /nfs/dbraw/zinc/60/28/94/569602894.db2.gz ZKAVPYSREBMJHF-UHFFFAOYSA-N 0 2 458.624 5.183 50 0 JKAALN CC(C)C[NH+](CC(C)C)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000032962132 569602897 /nfs/dbraw/zinc/60/28/97/569602897.db2.gz VDIOPLKVSVTPJD-UHFFFAOYSA-N 0 2 486.678 6.352 50 0 JKAALN CSc1nc2ccc3nc(Nc4nc5c(cc(Cl)cc5Cl)s4)sc3c2s1 ZINC000062007436 569610305 /nfs/dbraw/zinc/61/03/05/569610305.db2.gz MYDHYVVAKOIFSC-UHFFFAOYSA-N 0 2 455.442 7.288 50 0 JKAALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(CC(=O)Nc3ccc(F)cc3Cl)s2)c1 ZINC000032999082 569613418 /nfs/dbraw/zinc/61/34/18/569613418.db2.gz VHBOPAVTLMRBTJ-UHFFFAOYSA-N 0 2 452.960 5.139 50 0 JKAALN CCc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007338 569615362 /nfs/dbraw/zinc/61/53/62/569615362.db2.gz BOSLJZYUWCNBDT-UHFFFAOYSA-N 0 2 478.614 5.207 50 0 JKAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1C ZINC000033007410 569615371 /nfs/dbraw/zinc/61/53/71/569615371.db2.gz ILAFWNNISKAKOI-UHFFFAOYSA-N 0 2 492.641 5.570 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(Cl)s2)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033007832 569615630 /nfs/dbraw/zinc/61/56/30/569615630.db2.gz YPQNXVUNQUQPSY-UHFFFAOYSA-N 0 2 463.993 5.373 50 0 JKAALN CCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000033455668 569626521 /nfs/dbraw/zinc/62/65/21/569626521.db2.gz PBVJYDNPVDFSBW-SDQBBNPISA-N 0 2 488.154 6.596 50 0 JKAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2=O)c1 ZINC000064774682 569626844 /nfs/dbraw/zinc/62/68/44/569626844.db2.gz RJCMMGSKPFROHB-UHFFFAOYSA-N 0 2 499.596 5.153 50 0 JKAALN Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1 ZINC000064774681 569626864 /nfs/dbraw/zinc/62/68/64/569626864.db2.gz ZQMOXDVLUHLWOI-UHFFFAOYSA-N 0 2 499.596 5.153 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774714 569627056 /nfs/dbraw/zinc/62/70/56/569627056.db2.gz USCCSDNRROWFLD-LJQANCHMSA-N 0 2 479.606 5.027 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774709 569627078 /nfs/dbraw/zinc/62/70/78/569627078.db2.gz DGOZXZWVMZKRQA-SFHVURJKSA-N 0 2 485.997 5.064 50 0 JKAALN CC(=O)N1N=C(c2cccc3ccccc32)O[C@@H]1c1cc(Br)c(O)c(Br)c1 ZINC000064819792 569636087 /nfs/dbraw/zinc/63/60/87/569636087.db2.gz MTOPTCHUAZAZMT-HXUWFJFHSA-N 0 2 490.151 5.310 50 0 JKAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)c1 ZINC000064845880 569638533 /nfs/dbraw/zinc/63/85/33/569638533.db2.gz KIGPWJCQDHDVRW-UHFFFAOYSA-N 0 2 450.582 5.235 50 0 JKAALN CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)cs1 ZINC000065117089 569667013 /nfs/dbraw/zinc/66/70/13/569667013.db2.gz ASMLOAMTLUCMCY-UHFFFAOYSA-N 0 2 475.661 5.169 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117069 569667036 /nfs/dbraw/zinc/66/70/36/569667036.db2.gz UMENBEBCBFFDJP-UHFFFAOYSA-N 0 2 482.052 5.260 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cc(Cl)ccc3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117076 569667109 /nfs/dbraw/zinc/66/71/09/569667109.db2.gz XBHKKFPRYDNOOH-UHFFFAOYSA-N 0 2 496.079 5.569 50 0 JKAALN O=C([O-])c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[nH+]1 ZINC000089629954 569719294 /nfs/dbraw/zinc/71/92/94/569719294.db2.gz IPCWVRAYBZXUMM-UHFFFAOYSA-N 0 2 451.788 5.888 50 0 JKAALN COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114371 569733406 /nfs/dbraw/zinc/73/34/06/569733406.db2.gz CJLAJKFBCNUJNU-HXUWFJFHSA-N 0 2 462.523 5.288 50 0 biogenic JKAALN COC(=O)C[C@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115492 569734427 /nfs/dbraw/zinc/73/44/27/569734427.db2.gz LHEPERQVSXBCQN-LJQANCHMSA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@H](c1cccc2cccnc21)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115492 569734428 /nfs/dbraw/zinc/73/44/28/569734428.db2.gz LHEPERQVSXBCQN-LJQANCHMSA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115491 569734474 /nfs/dbraw/zinc/73/44/74/569734474.db2.gz LHEPERQVSXBCQN-IBGZPJMESA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1cccc2cccnc21)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115491 569734475 /nfs/dbraw/zinc/73/44/75/569734475.db2.gz LHEPERQVSXBCQN-IBGZPJMESA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(Br)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115395 569734497 /nfs/dbraw/zinc/73/44/97/569734497.db2.gz KRACXGHKYZFEMC-IBGZPJMESA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116034 569735147 /nfs/dbraw/zinc/73/51/47/569735147.db2.gz RBDXOBILZBRSAO-HXUWFJFHSA-N 0 2 458.510 5.690 50 0 biogenic JKAALN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cc(-c3cc(Cl)ccc3O)n2)cc1 ZINC000096581191 569741826 /nfs/dbraw/zinc/74/18/26/569741826.db2.gz LJSSFFBHFJNXMJ-UHFFFAOYSA-N 0 2 451.935 5.279 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000100040407 569751833 /nfs/dbraw/zinc/75/18/33/569751833.db2.gz VBLOCTJPDSKFSW-UHFFFAOYSA-N 0 2 470.960 5.920 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1 ZINC000100503556 569762948 /nfs/dbraw/zinc/76/29/48/569762948.db2.gz MHQATLOBZQMIKT-XNMGPUDCSA-N 0 2 480.568 5.380 50 0 JKAALN CCCCSc1nnc2c(n1)O[C@@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100524985 569763658 /nfs/dbraw/zinc/76/36/58/569763658.db2.gz CXINGIIRSSPNSH-NRFANRHFSA-N 0 2 460.563 5.134 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(F)c1 ZINC000100619552 569765668 /nfs/dbraw/zinc/76/56/68/569765668.db2.gz XTOXUSFRPNMWAC-UHFFFAOYSA-N 0 2 454.505 5.405 50 0 JKAALN CCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 ZINC000100689762 569766977 /nfs/dbraw/zinc/76/69/77/569766977.db2.gz TYJWBVRKSVKTAU-UHFFFAOYSA-N 0 2 482.005 6.317 50 0 JKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccccc2)c1=O ZINC000100708485 569767346 /nfs/dbraw/zinc/76/73/46/569767346.db2.gz SPYICUVONDDKNX-UHFFFAOYSA-N 0 2 452.643 6.448 50 0 JKAALN Cc1cccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C ZINC000100721375 569767668 /nfs/dbraw/zinc/76/76/68/569767668.db2.gz PISVECFSJKJLAU-LSYYVWMOSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1ccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000100721615 569767788 /nfs/dbraw/zinc/76/77/88/569767788.db2.gz DARHRRKLYKFAEK-NAKRPHOHSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000100751421 569768864 /nfs/dbraw/zinc/76/88/64/569768864.db2.gz XLHJIUNOROWIIV-DEOSSOPVSA-N 0 2 494.580 5.534 50 0 JKAALN O=c1nc(-c2cc(Br)cs2)[nH]c2c1sc1nc(C(F)F)cc(-c3ccccc3)c12 ZINC000036611353 569777571 /nfs/dbraw/zinc/77/75/71/569777571.db2.gz FWQSZMOXFAECKV-UHFFFAOYSA-N 0 2 490.354 7.041 50 0 JKAALN CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101075699 569781622 /nfs/dbraw/zinc/78/16/22/569781622.db2.gz NBSIFAFFMWLLEO-OCEACIFDSA-N 0 2 467.569 5.054 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(O)[nH]c1=S ZINC000101494673 569799808 /nfs/dbraw/zinc/79/98/08/569799808.db2.gz ZHMFZOBIERSYFX-OAQYLSRUSA-N 0 2 481.643 6.168 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=S ZINC000101494673 569799810 /nfs/dbraw/zinc/79/98/10/569799810.db2.gz ZHMFZOBIERSYFX-OAQYLSRUSA-N 0 2 481.643 6.168 50 0 JKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=S ZINC000101495346 569800337 /nfs/dbraw/zinc/80/03/37/569800337.db2.gz XBDAMMUUZSEPLV-KRWDZBQOSA-N 0 2 488.432 5.279 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101495416 569800500 /nfs/dbraw/zinc/80/05/00/569800500.db2.gz GMOITWMBYZRVKJ-LJQANCHMSA-N 0 2 472.035 6.423 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101495416 569800502 /nfs/dbraw/zinc/80/05/02/569800502.db2.gz GMOITWMBYZRVKJ-LJQANCHMSA-N 0 2 472.035 6.423 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000101501395 569800846 /nfs/dbraw/zinc/80/08/46/569800846.db2.gz KCWXJTZAXSXENJ-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN COc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000101501284 569800901 /nfs/dbraw/zinc/80/09/01/569800901.db2.gz WBMXMTBQAXHOBW-UHFFFAOYSA-N 0 2 468.966 5.243 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101505304 569801155 /nfs/dbraw/zinc/80/11/55/569801155.db2.gz IGOUTKPXFZRCES-UHFFFAOYSA-N 0 2 458.465 5.210 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2Cl)CC(c2ccccc2)=N3)cc1 ZINC000101517927 569801311 /nfs/dbraw/zinc/80/13/11/569801311.db2.gz LPICGENYYNKSJE-JOCHJYFZSA-N 0 2 477.977 5.097 50 0 JKAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766620 569804700 /nfs/dbraw/zinc/80/47/00/569804700.db2.gz WLQXIXYLOXQXRX-JOCHJYFZSA-N 0 2 477.586 5.114 50 0 JKAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766620 569804701 /nfs/dbraw/zinc/80/47/01/569804701.db2.gz WLQXIXYLOXQXRX-JOCHJYFZSA-N 0 2 477.586 5.114 50 0 JKAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)n1C1CCCCC1 ZINC000101766674 569804812 /nfs/dbraw/zinc/80/48/12/569804812.db2.gz IBJVGOHBTUTGPR-IBGZPJMESA-N 0 2 453.589 5.167 50 0 JKAALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=Nc2ccccc2S[C@H](c2cccs2)C1 ZINC000101766674 569804813 /nfs/dbraw/zinc/80/48/13/569804813.db2.gz IBJVGOHBTUTGPR-IBGZPJMESA-N 0 2 453.589 5.167 50 0 JKAALN O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=Nc2ccccc2S[C@H](c2ccc(F)cc2)C1 ZINC000101766862 569804920 /nfs/dbraw/zinc/80/49/20/569804920.db2.gz VBYBUFBSLQDQHN-NRFANRHFSA-N 0 2 493.947 5.382 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(O)[nH]c1=S ZINC000101767162 569805019 /nfs/dbraw/zinc/80/50/19/569805019.db2.gz SSSBEDKYTOEETK-IBGZPJMESA-N 0 2 453.589 5.475 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=S ZINC000101767162 569805021 /nfs/dbraw/zinc/80/50/21/569805021.db2.gz SSSBEDKYTOEETK-IBGZPJMESA-N 0 2 453.589 5.475 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)c1sc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)nc1C ZINC000101832401 569805554 /nfs/dbraw/zinc/80/55/54/569805554.db2.gz VAZFDWNOHXTYKN-UHFFFAOYSA-N 0 2 482.993 5.465 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1Cl ZINC000101833064 569805686 /nfs/dbraw/zinc/80/56/86/569805686.db2.gz QZQUKMFLLQOCDG-UHFFFAOYSA-N 0 2 456.930 5.374 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc5ccccc5c4)nn32)cc1 ZINC000101835646 569805807 /nfs/dbraw/zinc/80/58/07/569805807.db2.gz CASFBAFOCMGLMH-SANMLTNESA-N 0 2 493.592 5.597 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@H](c3c(F)cccc3Cl)C2)cc1 ZINC000101837582 569806236 /nfs/dbraw/zinc/80/62/36/569806236.db2.gz LDWRYPDYKSFDPD-NRFANRHFSA-N 0 2 495.967 5.236 50 0 JKAALN C[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000101913199 569807823 /nfs/dbraw/zinc/80/78/23/569807823.db2.gz FHUXCSWUJDKAFP-UZQPLGKSSA-N 0 2 463.327 5.470 50 0 JKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1 ZINC000102572514 569814356 /nfs/dbraw/zinc/81/43/56/569814356.db2.gz IQMCXQXHRSJHGR-NSOVKSMOSA-N 0 2 492.623 6.082 50 0 JKAALN Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484946 569829877 /nfs/dbraw/zinc/82/98/77/569829877.db2.gz WJSVFIOQLBJDCI-RPWUZVMVSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(-n2[nH]c(-c3cccc(C)c3)c(-c3ccccc3NC(=O)c3ccc(Cl)cc3)c2=O)cc1 ZINC000103179534 569833605 /nfs/dbraw/zinc/83/36/05/569833605.db2.gz PKXAQYSOQOKPLM-UHFFFAOYSA-N 0 2 493.994 7.434 50 0 JKAALN Cc1ccc(C(=O)Nc2ccccc2-c2c(=O)n(-c3ccc(C)cc3)[nH]c2-c2cccc(C)c2)cc1 ZINC000103205128 569833755 /nfs/dbraw/zinc/83/37/55/569833755.db2.gz JXYFXAXQNRIBBF-UHFFFAOYSA-N 0 2 473.576 7.089 50 0 JKAALN Cc1ccc(C(=O)[C@H](C)[C@@H]2c3cc(Br)ccc3OC(=O)[C@H]2C(=O)c2ccccc2)cc1 ZINC000103194574 569833763 /nfs/dbraw/zinc/83/37/63/569833763.db2.gz WFAVJZATFYOORT-ZGNKEGEESA-N 0 2 477.354 5.778 50 0 JKAALN O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000045527569 569839962 /nfs/dbraw/zinc/83/99/62/569839962.db2.gz JNZFSOMOBBNTFQ-UHFFFAOYSA-N 0 2 492.582 5.445 50 0 JKAALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2csc(Nc3ccc(F)cc3F)n2)c1 ZINC000206872624 569874707 /nfs/dbraw/zinc/87/47/07/569874707.db2.gz ILEXVCSJLZOOQS-UHFFFAOYSA-N 0 2 462.503 5.238 50 0 JKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1-c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 ZINC000215764301 569877710 /nfs/dbraw/zinc/87/77/10/569877710.db2.gz PFGJWGVERXBGKU-NRFANRHFSA-N 0 2 473.330 5.063 50 0 JKAALN Cc1ccc(Nc2nc(N=NCc3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)c(C)c1 ZINC000252621906 570087443 /nfs/dbraw/zinc/08/74/43/570087443.db2.gz NJTHVAGBNSDVQU-UHFFFAOYSA-N 0 2 470.493 5.035 50 0 JKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2 ZINC000253414991 570098593 /nfs/dbraw/zinc/09/85/93/570098593.db2.gz ZHTOQRXLWDOSRW-HSZRJFAPSA-N 0 2 451.478 5.038 50 0 JKAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2cc(F)c(F)c(F)c2)cc1OC ZINC000263586080 570171457 /nfs/dbraw/zinc/17/14/57/570171457.db2.gz PUDLKULYDWBQPF-CYBMUJFWSA-N 0 2 498.409 5.041 50 0 biogenic JKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)c2=O)cc1OC ZINC000263586080 570171458 /nfs/dbraw/zinc/17/14/58/570171458.db2.gz PUDLKULYDWBQPF-CYBMUJFWSA-N 0 2 498.409 5.041 50 0 biogenic JKAALN C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 ZINC000390834974 570185502 /nfs/dbraw/zinc/18/55/02/570185502.db2.gz YLGBEUPDIBQUFV-STQMWFEESA-N 0 2 477.507 5.697 50 0 JKAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 ZINC000001032419 194006306 /nfs/dbraw/zinc/00/63/06/194006306.db2.gz UIBZUOIILGFAOB-UHFFFAOYSA-N 0 2 468.482 5.025 50 0 JKAALN COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1C ZINC000001039689 194007872 /nfs/dbraw/zinc/00/78/72/194007872.db2.gz FXVGCDWAKUCZHC-UHFFFAOYSA-N 0 2 455.479 5.330 50 0 JKAALN CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1 ZINC000001047132 194008965 /nfs/dbraw/zinc/00/89/65/194008965.db2.gz BXSMXAGUHVYMLI-UHFFFAOYSA-N 0 2 460.555 5.430 50 0 JKAALN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000001011102 194002796 /nfs/dbraw/zinc/00/27/96/194002796.db2.gz SYXCGECALPWAHK-AUWJEWJLSA-N 0 2 487.144 5.293 50 0 JKAALN Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)s2)cs1 ZINC000001023514 194004700 /nfs/dbraw/zinc/00/47/00/194004700.db2.gz NXDGZMHMMPSDKK-UHFFFAOYSA-N 0 2 483.356 5.762 50 0 JKAALN CC(C)c1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3c(F)cccc3Cl)C2=O)cc1 ZINC000001320596 194084022 /nfs/dbraw/zinc/08/40/22/194084022.db2.gz DCKPNWZOUXXYPB-SANMLTNESA-N 0 2 451.925 5.610 50 0 JKAALN CC(C)c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001320617 194084077 /nfs/dbraw/zinc/08/40/77/194084077.db2.gz UYWVDYOETOHWKD-AREMUKBSSA-N 0 2 468.380 6.124 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccncc2)C1=O ZINC000001320464 194084118 /nfs/dbraw/zinc/08/41/18/194084118.db2.gz JFIYABBUEYYRFW-AREMUKBSSA-N 0 2 493.401 5.283 50 0 JKAALN CCOC(=O)c1oc2cc(OC(=O)c3ccccc3C)ccc2c(=O)c1-c1ccc(OC)cc1 ZINC000001322831 194085164 /nfs/dbraw/zinc/08/51/64/194085164.db2.gz DTBZWTFQZVCEBQ-UHFFFAOYSA-N 0 2 458.466 5.173 50 0 biogenic JKAALN CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2n1 ZINC000001323996 194085172 /nfs/dbraw/zinc/08/51/72/194085172.db2.gz IVCNWUHPHYSHPF-UHFFFAOYSA-N 0 2 480.922 5.053 50 0 JKAALN Cc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000001388506 194113894 /nfs/dbraw/zinc/11/38/94/194113894.db2.gz BJIXXMSCVBLAOG-UHFFFAOYSA-N 0 2 473.520 5.829 50 0 JKAALN Cc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000001388506 194113895 /nfs/dbraw/zinc/11/38/95/194113895.db2.gz BJIXXMSCVBLAOG-UHFFFAOYSA-N 0 2 473.520 5.829 50 0 JKAALN COc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001391891 194114423 /nfs/dbraw/zinc/11/44/23/194114423.db2.gz WJRRKSWERZBERZ-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 JKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001391891 194114426 /nfs/dbraw/zinc/11/44/26/194114426.db2.gz WJRRKSWERZBERZ-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404648 194115421 /nfs/dbraw/zinc/11/54/21/194115421.db2.gz SCRSGNFXQDDBAG-VWLOTQADSA-N 0 2 488.385 6.296 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404689 194115434 /nfs/dbraw/zinc/11/54/34/194115434.db2.gz SAYUIHOANLBRDH-XMMPIXPASA-N 0 2 490.357 5.693 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404738 194115456 /nfs/dbraw/zinc/11/54/56/194115456.db2.gz GWVVSXLNUPXCJQ-QFIPXVFZSA-N 0 2 480.387 6.049 50 0 aggregator JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404609 194115485 /nfs/dbraw/zinc/11/54/85/194115485.db2.gz NUMFCNLTUPWLOA-XMMPIXPASA-N 0 2 492.348 6.127 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000001422285 194118167 /nfs/dbraw/zinc/11/81/67/194118167.db2.gz ZCBHPHLIXLWPRG-VWLOTQADSA-N 0 2 471.488 5.151 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1 ZINC000001423473 194118351 /nfs/dbraw/zinc/11/83/51/194118351.db2.gz OACPZDRXXJNAMO-JOCHJYFZSA-N 0 2 482.740 6.382 50 0 JKAALN O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001882302 194152220 /nfs/dbraw/zinc/15/22/20/194152220.db2.gz BAYTYZLFMKIUOB-UHFFFAOYSA-N 0 2 474.363 6.130 50 0 JKAALN CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(OC)ccc1OC)c1ccccc21 ZINC000001926240 194155683 /nfs/dbraw/zinc/15/56/83/194155683.db2.gz ILWPSJLLSMNVQG-UHFFFAOYSA-N 0 2 497.569 5.669 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000003133402 194230191 /nfs/dbraw/zinc/23/01/91/194230191.db2.gz WBYMGRPVMHSJQP-UHFFFAOYSA-N 0 2 477.630 5.808 50 0 JKAALN Cc1cccc(NC(=S)Oc2ccc(C(=O)Nc3cccc(Br)c3)cc2)c1C ZINC000003112493 194226961 /nfs/dbraw/zinc/22/69/61/194226961.db2.gz PHGOLQWSWCMPIR-UHFFFAOYSA-N 0 2 455.377 6.094 50 0 JKAALN Cc1c(O)ccc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc12 ZINC000003118596 194228095 /nfs/dbraw/zinc/22/80/95/194228095.db2.gz GZSIQXXTTPDCLZ-UHFFFAOYSA-N 0 2 462.161 5.223 50 0 JKAALN CNC(=O)[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1C(C)C)C(C)=O ZINC000003298991 194271685 /nfs/dbraw/zinc/27/16/85/194271685.db2.gz RNZKROYCHCGPIV-IBGZPJMESA-N 0 2 477.417 5.160 50 0 JKAALN O=C([O-])c1nc(Cl)c(Cl)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1Cl ZINC000003295417 194269867 /nfs/dbraw/zinc/26/98/67/194269867.db2.gz XUNSXPHZHHSKEY-UHFFFAOYSA-N 0 2 476.791 5.652 50 0 JKAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000003297370 194271070 /nfs/dbraw/zinc/27/10/70/194271070.db2.gz PXCCHJVLSZGGSE-UHFFFAOYSA-N 0 2 477.405 5.052 50 0 JKAALN O=c1nc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)[nH]c2ccsc21 ZINC000003352383 194296500 /nfs/dbraw/zinc/29/65/00/194296500.db2.gz NWLMHWQDNZDDKG-UHFFFAOYSA-N 0 2 486.409 5.831 50 0 JKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000004647349 194393048 /nfs/dbraw/zinc/39/30/48/194393048.db2.gz RNHALBZMXDEODU-MRXNPFEDSA-N 0 2 450.539 5.827 50 0 JKAALN O=c1[nH][nH]c(-c2ccccc2)c1C(c1c(=O)[nH][nH]c1-c1ccccc1)c1ccc(Br)cc1 ZINC000009296735 194672850 /nfs/dbraw/zinc/67/28/50/194672850.db2.gz STCAZUBSDWMIBV-UHFFFAOYSA-N 0 2 487.357 5.821 50 0 JKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(N4CCCC4)cc3)nc2c1 ZINC000009680325 194887572 /nfs/dbraw/zinc/88/75/72/194887572.db2.gz NUAIXFKZKJMPQF-UHFFFAOYSA-N 0 2 494.020 5.736 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2ccccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000009892657 195016706 /nfs/dbraw/zinc/01/67/06/195016706.db2.gz NWVDJXUSFFSHON-UHFFFAOYSA-N 0 2 452.938 5.066 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Cl)ccc2OCc2ccccc2)ccc1N1CCOCC1 ZINC000009892679 195016716 /nfs/dbraw/zinc/01/67/16/195016716.db2.gz 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555404224 /nfs/dbraw/zinc/40/42/24/555404224.db2.gz UFIDJTWHKISWDR-QHCPKHFHSA-N 0 2 478.777 6.551 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000009679167 555404316 /nfs/dbraw/zinc/40/43/16/555404316.db2.gz PMIDRWNGQCDSLC-QHCPKHFHSA-N 0 2 478.777 6.551 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679156 555404418 /nfs/dbraw/zinc/40/44/18/555404418.db2.gz DDQHJDCSMURNES-HSZRJFAPSA-N 0 2 478.777 6.551 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679157 555404434 /nfs/dbraw/zinc/40/44/34/555404434.db2.gz DDQHJDCSMURNES-QHCPKHFHSA-N 0 2 478.777 6.551 50 0 JKAALN CCOc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679192 555404678 /nfs/dbraw/zinc/40/46/78/555404678.db2.gz FYTKGPLKTOHMKQ-RUZDIDTESA-N 0 2 488.385 6.296 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009679234 555404775 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O=C(Nc1nc2ccccc2s1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013724230 555599669 /nfs/dbraw/zinc/59/96/69/555599669.db2.gz WBWBKMPXAHSSRN-UHFFFAOYSA-N 0 2 484.559 5.098 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccccc4Cl)nn3cnc1O2 ZINC000013814943 555629006 /nfs/dbraw/zinc/62/90/06/555629006.db2.gz QDLRZQDMRRKJBK-OAQYLSRUSA-N 0 2 480.915 5.818 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020134570 555659031 /nfs/dbraw/zinc/65/90/31/555659031.db2.gz GCBJUSSZZSXARA-GOTSBHOMSA-N 0 2 472.545 5.004 50 0 JKAALN Cc1ccc(-c2nc(C(=O)Nn3cnc4scc(-c5cccs5)c4c3=O)cs2)cc1 ZINC000014253700 555755522 /nfs/dbraw/zinc/75/55/22/555755522.db2.gz RPDGAEUNYXLPEG-UHFFFAOYSA-N 0 2 450.570 5.002 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1Cl ZINC000012112462 555908670 /nfs/dbraw/zinc/90/86/70/555908670.db2.gz KMKOVTRTOOARNN-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1Cl ZINC000012112462 555908671 /nfs/dbraw/zinc/90/86/71/555908671.db2.gz KMKOVTRTOOARNN-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN CCc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112486 555908687 /nfs/dbraw/zinc/90/86/87/555908687.db2.gz BBMNPFKCFMMLNG-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112486 555908688 /nfs/dbraw/zinc/90/86/88/555908688.db2.gz BBMNPFKCFMMLNG-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN Cc1ccc(C)c(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112482 555908907 /nfs/dbraw/zinc/90/89/07/555908907.db2.gz YMZGUSRPBXZHAE-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012112482 555908909 /nfs/dbraw/zinc/90/89/09/555908909.db2.gz YMZGUSRPBXZHAE-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3c(C)cccc3C)[nH]2)cc1 ZINC000012112527 555909070 /nfs/dbraw/zinc/90/90/70/555909070.db2.gz RGRCDIFHMHTHMI-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3c(C)cccc3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112527 555909076 /nfs/dbraw/zinc/90/90/76/555909076.db2.gz RGRCDIFHMHTHMI-UHFFFAOYSA-N 0 2 491.638 5.566 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(F)cc3)[nH]2)cc1 ZINC000012112525 555909388 /nfs/dbraw/zinc/90/93/88/555909388.db2.gz DODPLBUDVPNBOY-UHFFFAOYSA-N 0 2 481.574 5.088 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112525 555909390 /nfs/dbraw/zinc/90/93/90/555909390.db2.gz DODPLBUDVPNBOY-UHFFFAOYSA-N 0 2 481.574 5.088 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccc(Cl)cc3)C2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000015671512 555928718 /nfs/dbraw/zinc/92/87/18/555928718.db2.gz FGBDEUNIKJQFLW-UHFFFAOYSA-N 0 2 479.005 5.094 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(Cl)cc3)c2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000015671512 555928721 /nfs/dbraw/zinc/92/87/21/555928721.db2.gz FGBDEUNIKJQFLW-UHFFFAOYSA-N 0 2 479.005 5.094 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccc(Br)cc1 ZINC000015671505 555928767 /nfs/dbraw/zinc/92/87/67/555928767.db2.gz ODLKMDPGPHFENF-UHFFFAOYSA-N 0 2 483.391 5.257 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccc(Br)cc1 ZINC000015671505 555928770 /nfs/dbraw/zinc/92/87/70/555928770.db2.gz ODLKMDPGPHFENF-UHFFFAOYSA-N 0 2 483.391 5.257 50 0 JKAALN CC[C@H](C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1)c1ccccc1 ZINC000015729300 555969594 /nfs/dbraw/zinc/96/95/94/555969594.db2.gz GFWVKLVJIBUDGX-FQEVSTJZSA-N 0 2 465.600 5.538 50 0 JKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1 ZINC000023043267 556002058 /nfs/dbraw/zinc/00/20/58/556002058.db2.gz PFPNTRWIFGBMSZ-UHFFFAOYSA-N 0 2 489.391 5.209 50 0 JKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1ccccc1 ZINC000012541744 556016236 /nfs/dbraw/zinc/01/62/36/556016236.db2.gz MNARXWAKBRNWEN-UHFFFAOYSA-N 0 2 490.379 5.293 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cc(Cl)ccc1C ZINC000015858771 556025894 /nfs/dbraw/zinc/02/58/94/556025894.db2.gz VUVPLFNQLCXFEW-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000015858769 556025951 /nfs/dbraw/zinc/02/59/51/556025951.db2.gz XZOKKBGBRKGTHF-UHFFFAOYSA-N 0 2 486.519 5.908 50 0 JKAALN CC[C@H](C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccccc1 ZINC000015862086 556035164 /nfs/dbraw/zinc/03/51/64/556035164.db2.gz YBHMOOLIEPTLCD-IBGZPJMESA-N 0 2 451.573 5.229 50 0 JKAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccc(Br)cc1 ZINC000015862095 556035249 /nfs/dbraw/zinc/03/52/49/556035249.db2.gz MGJMJSFXEHLSEX-UHFFFAOYSA-N 0 2 488.388 5.112 50 0 JKAALN O=S(=O)(Nc1ccc(CCc2nc3ccccc3n2-c2ccccc2)cc1)c1cc(F)ccc1F ZINC000015870823 556051446 /nfs/dbraw/zinc/05/14/46/556051446.db2.gz UUWHRRHRFDQMAG-UHFFFAOYSA-N 0 2 489.547 5.890 50 0 JKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc2ccccc21 ZINC000015911106 556064910 /nfs/dbraw/zinc/06/49/10/556064910.db2.gz FQSIVXBMLKKQKK-UHFFFAOYSA-N 0 2 496.636 6.933 50 0 JKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1 ZINC000015911218 556065213 /nfs/dbraw/zinc/06/52/13/556065213.db2.gz JFDWOVKFIJQWMR-UHFFFAOYSA-N 0 2 458.518 5.775 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)ccc1Cl ZINC000015980458 556099252 /nfs/dbraw/zinc/09/92/52/556099252.db2.gz DTXDVFXCYKVRJJ-UHFFFAOYSA-N 0 2 499.803 5.637 50 0 JKAALN CC(C)=CCN1C(=O)NC(=CC2C(=O)N(c3ccccc3C)N=C2c2ccc(Cl)cc2)C1=O ZINC000016534118 556142386 /nfs/dbraw/zinc/14/23/86/556142386.db2.gz BDWSJJLQIVZTJY-ZHZULCJRSA-N 0 2 462.937 5.066 50 0 JKAALN CC(C)=CCN1C(=O)NC(=Cc2c(=O)n(-c3ccccc3C)[nH]c2-c2ccc(Cl)cc2)C1=O ZINC000016534118 556142391 /nfs/dbraw/zinc/14/23/91/556142391.db2.gz BDWSJJLQIVZTJY-ZHZULCJRSA-N 0 2 462.937 5.066 50 0 JKAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Nc2nnc(-c3cccs3)o2)c1 ZINC000013015876 556207372 /nfs/dbraw/zinc/20/73/72/556207372.db2.gz FXECONSJQFSBLU-UHFFFAOYSA-N 0 2 460.968 5.410 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000017206533 556240645 /nfs/dbraw/zinc/24/06/45/556240645.db2.gz ZSMJAJNSHJDWCP-UHFFFAOYSA-N 0 2 482.565 6.275 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 ZINC000017206822 556240756 /nfs/dbraw/zinc/24/07/56/556240756.db2.gz CUZMFBAOAFKAHO-UHFFFAOYSA-N 0 2 478.883 5.846 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)c1 ZINC000017207914 556241115 /nfs/dbraw/zinc/24/11/15/556241115.db2.gz ANUPOTQGXWEPKN-UHFFFAOYSA-N 0 2 473.385 6.098 50 0 JKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000017248425 556247543 /nfs/dbraw/zinc/24/75/43/556247543.db2.gz PRJXGNGIODHKCL-UHFFFAOYSA-N 0 2 474.464 5.202 50 0 JKAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(Oc2ccccc2)c1 ZINC000013097889 556295491 /nfs/dbraw/zinc/29/54/91/556295491.db2.gz OWEJSZUOFOVWLQ-UHFFFAOYSA-N 0 2 450.541 5.594 50 0 JKAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000018179379 556298773 /nfs/dbraw/zinc/29/87/73/556298773.db2.gz AFAQSSQQOQKNJH-UHFFFAOYSA-N 0 2 466.541 5.275 50 0 JKAALN Cc1c2cc(Cl)c(C)cc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000027990633 556311722 /nfs/dbraw/zinc/31/17/22/556311722.db2.gz WAXXEDHSUUQLES-UHFFFAOYSA-N 0 2 461.952 5.213 50 0 JKAALN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 ZINC000028297228 556331583 /nfs/dbraw/zinc/33/15/83/556331583.db2.gz NMSLPWXNDQFBNP-UHFFFAOYSA-N 0 2 470.960 6.328 50 0 JKAALN O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032096649 556415612 /nfs/dbraw/zinc/41/56/12/556415612.db2.gz KSUAPVOUMRUOHC-AREMUKBSSA-N 0 2 498.608 5.305 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000008595610 562943962 /nfs/dbraw/zinc/94/39/62/562943962.db2.gz YITAKHDSVWIGOT-SANMLTNESA-N 0 2 451.526 5.566 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000008595654 562944041 /nfs/dbraw/zinc/94/40/41/562944041.db2.gz XLTSXRYHJRRBHI-RUZDIDTESA-N 0 2 453.498 5.017 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccc(OC)c2)cc1 ZINC000008595844 562944163 /nfs/dbraw/zinc/94/41/63/562944163.db2.gz IPJFMMUNGFVXQN-HSZRJFAPSA-N 0 2 459.527 5.073 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000008595848 562944273 /nfs/dbraw/zinc/94/42/73/562944273.db2.gz WFJLFBQLTHWGEQ-XMMPIXPASA-N 0 2 457.555 5.627 50 0 JKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000008605030 562946551 /nfs/dbraw/zinc/94/65/51/562946551.db2.gz JVSSOUWMKFDWOW-UHFFFAOYSA-N 0 2 481.979 5.063 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OC)cc2)cc1 ZINC000008715776 569596412 /nfs/dbraw/zinc/59/64/12/569596412.db2.gz YOIGMEQPAQBRNQ-AREMUKBSSA-N 0 2 467.525 5.320 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(OC)c2)cc1 ZINC000008715780 569596512 /nfs/dbraw/zinc/59/65/12/569596512.db2.gz XFCLOCCUKLBZOJ-AREMUKBSSA-N 0 2 467.525 5.320 50 0 JKAALN Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000032962140 569602826 /nfs/dbraw/zinc/60/28/26/569602826.db2.gz OTULWXURIUPGLH-UHFFFAOYSA-N 0 2 453.004 5.266 50 0 JKAALN CSc1nc2ccc3nc(Nc4nc5ccc(OC(F)(F)F)cc5s4)sc3c2s1 ZINC000062007434 569610291 /nfs/dbraw/zinc/61/02/91/569610291.db2.gz YWKIEDOQBLTZPU-UHFFFAOYSA-N 0 2 470.548 6.880 50 0 JKAALN CCOc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007384 569615416 /nfs/dbraw/zinc/61/54/16/569615416.db2.gz ZDYODDNHCJBEIF-UHFFFAOYSA-N 0 2 494.613 5.043 50 0 JKAALN O=C(Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1)c1[nH]nc2c1COc1ccccc1-2 ZINC000033020157 569618756 /nfs/dbraw/zinc/61/87/56/569618756.db2.gz AKWRGGURXQJQMD-UHFFFAOYSA-N 0 2 467.510 5.083 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)s2)c1NC(=O)C1CC1 ZINC000033306598 569622525 /nfs/dbraw/zinc/62/25/25/569622525.db2.gz JOBUZYLAWRQRAR-VQHVLOKHSA-N 0 2 477.995 5.326 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)s2)c1NC(=O)C1CC1 ZINC000033306621 569622547 /nfs/dbraw/zinc/62/25/47/569622547.db2.gz YZUYFKKGODCBHJ-CSKARUKUSA-N 0 2 477.995 5.326 50 0 JKAALN CCOc1cc(/C=C2/C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OC(F)F ZINC000033469824 569626802 /nfs/dbraw/zinc/62/68/02/569626802.db2.gz NGVWORDXBLYUAU-WJDWOHSUSA-N 0 2 454.473 5.309 50 0 JKAALN CCOc1cc(/C=C2/C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OC(F)F ZINC000033469824 569626803 /nfs/dbraw/zinc/62/68/03/569626803.db2.gz NGVWORDXBLYUAU-WJDWOHSUSA-N 0 2 454.473 5.309 50 0 JKAALN Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1C ZINC000064774729 569627008 /nfs/dbraw/zinc/62/70/08/569627008.db2.gz UWZPRULJAFROMP-GOSISDBHSA-N 0 2 499.596 5.233 50 0 JKAALN CC(=O)N1N=C(c2cccc3ccccc32)O[C@H]1c1cc(Br)c(O)c(Br)c1 ZINC000064819790 569635994 /nfs/dbraw/zinc/63/59/94/569635994.db2.gz MTOPTCHUAZAZMT-FQEVSTJZSA-N 0 2 490.151 5.310 50 0 JKAALN CCCCCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074596 569657147 /nfs/dbraw/zinc/65/71/47/569657147.db2.gz QORSRUABHNTVLT-UHFFFAOYSA-N 0 2 480.011 5.310 50 0 JKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1Cl ZINC000065098035 569661683 /nfs/dbraw/zinc/66/16/83/569661683.db2.gz NYGJXXUBWSELQG-UHFFFAOYSA-N 0 2 495.941 5.076 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3C)c2)sc1C(=O)N1CCCC1 ZINC000065116859 569666721 /nfs/dbraw/zinc/66/67/21/569666721.db2.gz NYNAMYMRMQUXCG-UHFFFAOYSA-N 0 2 482.052 5.179 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116995 569666876 /nfs/dbraw/zinc/66/68/76/569666876.db2.gz WFVXYNRSZGFHIN-UHFFFAOYSA-N 0 2 486.015 5.009 50 0 JKAALN CCOc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)cs2)cc1 ZINC000065117108 569667020 /nfs/dbraw/zinc/66/70/20/569667020.db2.gz AQRKLGUGZKJRIZ-UHFFFAOYSA-N 0 2 491.660 5.006 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117074 569667029 /nfs/dbraw/zinc/66/70/29/569667029.db2.gz PLGMJCOWBPWSGV-UHFFFAOYSA-N 0 2 496.079 5.569 50 0 JKAALN Cc1ccc(CN2C(=O)NC(=CC3C(=O)N(c4cccc(C)c4C)N=C3c3ccccc3)C2=O)cc1 ZINC000035829459 569712838 /nfs/dbraw/zinc/71/28/38/569712838.db2.gz ZBACZNOPZFLPIN-JLPGSUDCSA-N 0 2 478.552 5.263 50 0 JKAALN Cc1ccc(CN2C(=O)NC(=Cc3c(=O)n(-c4cccc(C)c4C)[nH]c3-c3ccccc3)C2=O)cc1 ZINC000035829459 569712839 /nfs/dbraw/zinc/71/28/39/569712839.db2.gz ZBACZNOPZFLPIN-JLPGSUDCSA-N 0 2 478.552 5.263 50 0 JKAALN O=C1NC(=CC2C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829495 569712990 /nfs/dbraw/zinc/71/29/90/569712990.db2.gz GGCIWBSHEGRZTO-HMAPJEAMSA-N 0 2 488.906 5.130 50 0 JKAALN O=C1NC(=Cc2c(=O)n(-c3ccc(Cl)cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829495 569712991 /nfs/dbraw/zinc/71/29/91/569712991.db2.gz GGCIWBSHEGRZTO-HMAPJEAMSA-N 0 2 488.906 5.130 50 0 JKAALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829497 569713031 /nfs/dbraw/zinc/71/30/31/569713031.db2.gz AGBYWKAEHCZVDN-STZFKDTASA-N 0 2 488.906 5.130 50 0 JKAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829497 569713032 /nfs/dbraw/zinc/71/30/32/569713032.db2.gz AGBYWKAEHCZVDN-STZFKDTASA-N 0 2 488.906 5.130 50 0 JKAALN COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114377 569733390 /nfs/dbraw/zinc/73/33/90/569733390.db2.gz WGHBXSYBQRMGOI-OAQYLSRUSA-N 0 2 496.515 5.728 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115001 569734122 /nfs/dbraw/zinc/73/41/22/569734122.db2.gz WNDFPQUKRIACSV-IBGZPJMESA-N 0 2 482.488 5.826 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115001 569734124 /nfs/dbraw/zinc/73/41/24/569734124.db2.gz WNDFPQUKRIACSV-IBGZPJMESA-N 0 2 482.488 5.826 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(Br)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115396 569734494 /nfs/dbraw/zinc/73/44/94/569734494.db2.gz KRACXGHKYZFEMC-LJQANCHMSA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccccc1OC(C)C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115841 569734901 /nfs/dbraw/zinc/73/49/01/569734901.db2.gz UVZCHSQSRRTUPA-OAQYLSRUSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COc1cccc(/C=C2/C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC ZINC000097993115 569748652 /nfs/dbraw/zinc/74/86/52/569748652.db2.gz LFHIVUSXFNLXCM-QNGOZBTKSA-N 0 2 466.537 5.507 50 0 JKAALN COc1cccc(/C=C2/C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC ZINC000097993115 569748653 /nfs/dbraw/zinc/74/86/53/569748653.db2.gz LFHIVUSXFNLXCM-QNGOZBTKSA-N 0 2 466.537 5.507 50 0 JKAALN COc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100502618 569762946 /nfs/dbraw/zinc/76/29/46/569762946.db2.gz YAQXNDCKXODUMB-UHFFFAOYSA-N 0 2 466.541 5.275 50 0 JKAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC ZINC000100616999 569765706 /nfs/dbraw/zinc/76/57/06/569765706.db2.gz ZRTMYRLALYMHGS-UHFFFAOYSA-N 0 2 496.567 5.283 50 0 JKAALN COc1ccc(OC)c(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1 ZINC000100657780 569766238 /nfs/dbraw/zinc/76/62/38/569766238.db2.gz QRBHFBWSTGSRAD-UHFFFAOYSA-N 0 2 496.567 5.283 50 0 JKAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c1=O ZINC000100672906 569766443 /nfs/dbraw/zinc/76/64/43/569766443.db2.gz RQMAHEHNPQIISH-UHFFFAOYSA-N 0 2 450.535 5.107 50 0 JKAALN Cc1cccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C ZINC000100721377 569767682 /nfs/dbraw/zinc/76/76/82/569767682.db2.gz PISVECFSJKJLAU-NAKRPHOHSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000100950194 569777775 /nfs/dbraw/zinc/77/77/75/569777775.db2.gz KRKNSQVJAJITBJ-DNQXCXABSA-N 0 2 470.960 5.501 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000101016729 569779453 /nfs/dbraw/zinc/77/94/53/569779453.db2.gz KOBJVIGHIKOPQD-QFIPXVFZSA-N 0 2 495.967 5.236 50 0 JKAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101494937 569799945 /nfs/dbraw/zinc/79/99/45/569799945.db2.gz LAWPGXBEVVHHFQ-QFIPXVFZSA-N 0 2 489.984 5.302 50 0 JKAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@H](c2ccc(Cl)cc2)C1 ZINC000101494937 569799946 /nfs/dbraw/zinc/79/99/46/569799946.db2.gz LAWPGXBEVVHHFQ-QFIPXVFZSA-N 0 2 489.984 5.302 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3)C2)c(O)[nH]c1=S ZINC000101495172 569800045 /nfs/dbraw/zinc/80/00/45/569800045.db2.gz LQCXGCKLMUIWFI-FQEVSTJZSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=S ZINC000101495172 569800047 /nfs/dbraw/zinc/80/00/47/569800047.db2.gz LQCXGCKLMUIWFI-FQEVSTJZSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(O)[nH]c1=S ZINC000101494892 569800127 /nfs/dbraw/zinc/80/01/27/569800127.db2.gz SYHDNBWWCWWEDQ-IBGZPJMESA-N 0 2 453.589 5.475 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)[nH]c1=S ZINC000101494892 569800128 /nfs/dbraw/zinc/80/01/28/569800128.db2.gz SYHDNBWWCWWEDQ-IBGZPJMESA-N 0 2 453.589 5.475 50 0 JKAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000101494888 569800132 /nfs/dbraw/zinc/80/01/32/569800132.db2.gz SWHFUDVWUMDZEB-INIZCTEOSA-N 0 2 474.405 5.269 50 0 JKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000101494888 569800133 /nfs/dbraw/zinc/80/01/33/569800133.db2.gz SWHFUDVWUMDZEB-INIZCTEOSA-N 0 2 474.405 5.269 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc4ccccc43)C2)c(O)[nH]c1=S ZINC000101495605 569800588 /nfs/dbraw/zinc/80/05/88/569800588.db2.gz DKNROGUCGISUGP-QHCPKHFHSA-N 0 2 487.650 6.923 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc4ccccc43)C2)c(=O)[nH]c1=S ZINC000101495605 569800590 /nfs/dbraw/zinc/80/05/90/569800590.db2.gz DKNROGUCGISUGP-QHCPKHFHSA-N 0 2 487.650 6.923 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OC)C2)c(O)[nH]c1=S ZINC000101495666 569800702 /nfs/dbraw/zinc/80/07/02/569800702.db2.gz QZFLKVJJMVSHTF-HXUWFJFHSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OC)C2)c(=O)[nH]c1=S ZINC000101495666 569800703 /nfs/dbraw/zinc/80/07/03/569800703.db2.gz QZFLKVJJMVSHTF-HXUWFJFHSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c(O)[nH]c1=S ZINC000101495530 569800726 /nfs/dbraw/zinc/80/07/26/569800726.db2.gz OGXAMUPSHFMROQ-HXUWFJFHSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S ZINC000101495530 569800727 /nfs/dbraw/zinc/80/07/27/569800727.db2.gz OGXAMUPSHFMROQ-HXUWFJFHSA-N 0 2 483.615 5.484 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1c(C)cccc1C ZINC000101501350 569800886 /nfs/dbraw/zinc/80/08/86/569800886.db2.gz UZVGWDHYPWQCTE-UHFFFAOYSA-N 0 2 450.539 5.337 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F ZINC000101501697 569801039 /nfs/dbraw/zinc/80/10/39/569801039.db2.gz CTFDSWTUWDQWMB-UHFFFAOYSA-N 0 2 456.930 5.374 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O ZINC000101501749 569801055 /nfs/dbraw/zinc/80/10/55/569801055.db2.gz FLIHEDCQJLZXHQ-UHFFFAOYSA-N 0 2 486.956 5.382 50 0 JKAALN COc1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccc(Cl)cc4)C3=O)nc2C)cc1 ZINC000101505441 569801118 /nfs/dbraw/zinc/80/11/18/569801118.db2.gz DGODIJYTVHTKOQ-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN COc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2C)cc1 ZINC000101505441 569801120 /nfs/dbraw/zinc/80/11/20/569801120.db2.gz DGODIJYTVHTKOQ-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN CCOc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000101505269 569801127 /nfs/dbraw/zinc/80/11/27/569801127.db2.gz CVUODOPJFJLGNZ-UHFFFAOYSA-N 0 2 468.966 5.243 50 0 JKAALN CC(=O)Oc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000101591477 569801581 /nfs/dbraw/zinc/80/15/81/569801581.db2.gz NLIUKWDAVBIWCO-UHFFFAOYSA-N 0 2 494.551 5.192 50 0 JKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1 ZINC000101622811 569801932 /nfs/dbraw/zinc/80/19/32/569801932.db2.gz HKVIDXJVCNBHQS-UKILVPOCSA-N 0 2 472.495 5.335 50 0 JKAALN CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766629 569804808 /nfs/dbraw/zinc/80/48/08/569804808.db2.gz ULVMHXOPLCCPPB-HSZRJFAPSA-N 0 2 491.613 5.504 50 0 JKAALN CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766629 569804809 /nfs/dbraw/zinc/80/48/09/569804809.db2.gz ULVMHXOPLCCPPB-HSZRJFAPSA-N 0 2 491.613 5.504 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c(O)[nH]c1=S ZINC000101767110 569804897 /nfs/dbraw/zinc/80/48/97/569804897.db2.gz UFXRFMQESSACOU-OAQYLSRUSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S ZINC000101767110 569804899 /nfs/dbraw/zinc/80/48/99/569804899.db2.gz UFXRFMQESSACOU-OAQYLSRUSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c(O)[nH]c1=S ZINC000101767105 569804972 /nfs/dbraw/zinc/80/49/72/569804972.db2.gz UFXRFMQESSACOU-NRFANRHFSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S ZINC000101767105 569804974 /nfs/dbraw/zinc/80/49/74/569804974.db2.gz UFXRFMQESSACOU-NRFANRHFSA-N 0 2 497.642 5.787 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)c(Cl)c1 ZINC000101831366 569805578 /nfs/dbraw/zinc/80/55/78/569805578.db2.gz UYAVSCOGNANRHT-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN CCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O ZINC000101833096 569805682 /nfs/dbraw/zinc/80/56/82/569805682.db2.gz JUJRGRRJYXHYKS-UHFFFAOYSA-N 0 2 450.539 5.283 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101835844 569805799 /nfs/dbraw/zinc/80/57/99/569805799.db2.gz CVGSMNFQTNSPJE-HSZRJFAPSA-N 0 2 492.004 5.405 50 0 JKAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc2ccccc2c1 ZINC000101835211 569805803 /nfs/dbraw/zinc/80/58/03/569805803.db2.gz HAIGQJDNAKTFFI-VWLOTQADSA-N 0 2 479.565 5.288 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2c(F)cccc2Cl)CC(c2ccccc2)=N3)cc1 ZINC000101837258 569806129 /nfs/dbraw/zinc/80/61/29/569806129.db2.gz PUELRIRWKNMLSO-OAQYLSRUSA-N 0 2 495.967 5.236 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@@H](c3ccccc3Cl)C2)cc1 ZINC000101837054 569806135 /nfs/dbraw/zinc/80/61/35/569806135.db2.gz CXXBISZKGZXTCQ-JOCHJYFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484940 569829880 /nfs/dbraw/zinc/82/98/80/569829880.db2.gz WJSVFIOQLBJDCI-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN C[C@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 ZINC000106947446 569855966 /nfs/dbraw/zinc/85/59/66/569855966.db2.gz RPGQPWPKHXVZDL-KBPBESRZSA-N 0 2 491.534 5.892 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5c(c4O)[C@@H](C)CC6)c(=O)n1c23 ZINC000106947441 569855981 /nfs/dbraw/zinc/85/59/81/569855981.db2.gz RPGQPWPKHXVZDL-UONOGXRCSA-N 0 2 491.534 5.892 50 0 JKAALN COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253395917 570095957 /nfs/dbraw/zinc/09/59/57/570095957.db2.gz AQVDHBQQXOBHCI-VWLOTQADSA-N 0 2 494.543 5.694 50 0 biogenic JKAALN O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253403048 570096887 /nfs/dbraw/zinc/09/68/87/570096887.db2.gz GWSKIJJDNWRUHG-SFHVURJKSA-N 0 2 472.880 5.688 50 0 biogenic JKAALN O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408039 570097383 /nfs/dbraw/zinc/09/73/83/570097383.db2.gz KIPWJOWEAOVMGL-NRFANRHFSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408039 570097384 /nfs/dbraw/zinc/09/73/84/570097384.db2.gz KIPWJOWEAOVMGL-NRFANRHFSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408046 570097395 /nfs/dbraw/zinc/09/73/95/570097395.db2.gz KIPWJOWEAOVMGL-OAQYLSRUSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408046 570097396 /nfs/dbraw/zinc/09/73/96/570097396.db2.gz KIPWJOWEAOVMGL-OAQYLSRUSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2 ZINC000253414992 570098670 /nfs/dbraw/zinc/09/86/70/570098670.db2.gz ZHTOQRXLWDOSRW-QHCPKHFHSA-N 0 2 451.478 5.038 50 0 JKAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2cc(F)c(F)c(F)c2)cc1OC ZINC000263586081 570171487 /nfs/dbraw/zinc/17/14/87/570171487.db2.gz PUDLKULYDWBQPF-ZDUSSCGKSA-N 0 2 498.409 5.041 50 0 biogenic JKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)c2=O)cc1OC ZINC000263586081 570171488 /nfs/dbraw/zinc/17/14/88/570171488.db2.gz PUDLKULYDWBQPF-ZDUSSCGKSA-N 0 2 498.409 5.041 50 0 biogenic JKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000263615968 570172900 /nfs/dbraw/zinc/17/29/00/570172900.db2.gz GIFRVWNDJYHAFU-UHFFFAOYSA-N 0 2 485.505 5.600 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 ZINC000390834972 570185562 /nfs/dbraw/zinc/18/55/62/570185562.db2.gz YLGBEUPDIBQUFV-OLZOCXBDSA-N 0 2 477.507 5.697 50 0 JKAALN CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000001047142 194008976 /nfs/dbraw/zinc/00/89/76/194008976.db2.gz ZCHBCYZNJWHBOJ-UHFFFAOYSA-N 0 2 454.331 5.539 50 0 JKAALN CCc1cnc(NS(=O)(=O)c2cc(Cl)sc2Cl)nc1-c1c(F)cccc1F ZINC000001023973 194004680 /nfs/dbraw/zinc/00/46/80/194004680.db2.gz JRYPCSPXJJCGDW-UHFFFAOYSA-N 0 2 450.319 5.153 50 0 JKAALN Cc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(C)c1 ZINC000001320620 194084056 /nfs/dbraw/zinc/08/40/56/194084056.db2.gz FTQAYMQZOKVFFB-VWLOTQADSA-N 0 2 454.353 5.618 50 0 JKAALN Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(c5ccccc5nc4C)C3=O)c2)c1 ZINC000001323260 194085194 /nfs/dbraw/zinc/08/51/94/194085194.db2.gz QZBNMYQHIACWOZ-UHFFFAOYSA-N 0 2 478.504 5.000 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000001430338 194119731 /nfs/dbraw/zinc/11/97/31/194119731.db2.gz ZISBSLXIVQOQME-AREMUKBSSA-N 0 2 485.515 5.541 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000001430337 194119908 /nfs/dbraw/zinc/11/99/08/194119908.db2.gz ZISBSLXIVQOQME-SANMLTNESA-N 0 2 485.515 5.541 50 0 JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000001388569 194113912 /nfs/dbraw/zinc/11/39/12/194113912.db2.gz YMRIPCDUZZQSLB-UHFFFAOYSA-N 0 2 473.520 5.829 50 0 JKAALN Cc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000001388569 194113915 /nfs/dbraw/zinc/11/39/15/194113915.db2.gz YMRIPCDUZZQSLB-UHFFFAOYSA-N 0 2 473.520 5.829 50 0 JKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000001391892 194114310 /nfs/dbraw/zinc/11/43/10/194114310.db2.gz RZWPFODMLXWZDZ-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 JKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000001391893 194114321 /nfs/dbraw/zinc/11/43/21/194114321.db2.gz FLHZNVUOXXSZRK-UHFFFAOYSA-N 0 2 489.519 5.530 50 0 JKAALN COc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000001391893 194114324 /nfs/dbraw/zinc/11/43/24/194114324.db2.gz FLHZNVUOXXSZRK-UHFFFAOYSA-N 0 2 489.519 5.530 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404685 194115495 /nfs/dbraw/zinc/11/54/95/194115495.db2.gz SAYUIHOANLBRDH-DEOSSOPVSA-N 0 2 490.357 5.693 50 0 JKAALN 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Cc1cc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)ccc1Br ZINC000033299220 525287480 /nfs/dbraw/zinc/28/74/80/525287480.db2.gz IELOZAIWJYCFIH-UHFFFAOYSA-N 0 2 467.288 5.294 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020491161 525792263 /nfs/dbraw/zinc/79/22/63/525792263.db2.gz MDVSJAVQDUAZJE-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N(C)c3ccc(F)cc3)[nH]2)cc1 ZINC000012252236 525818528 /nfs/dbraw/zinc/81/85/28/525818528.db2.gz RCWCBBVAZQSKHV-UHFFFAOYSA-N 0 2 495.601 5.112 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)N(C)c3ccc(F)cc3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012252236 525818537 /nfs/dbraw/zinc/81/85/37/525818537.db2.gz RCWCBBVAZQSKHV-UHFFFAOYSA-N 0 2 495.601 5.112 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(Cl)ccc3C)c2oc1C(=O)N1CCCC1 ZINC000065010440 525941987 /nfs/dbraw/zinc/94/19/87/525941987.db2.gz KTTFROCEUYKIRM-UHFFFAOYSA-N 0 2 460.983 5.357 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(Cl)ccc3C)c2oc1C(=O)N1CCCCC1 ZINC000065010592 525942197 /nfs/dbraw/zinc/94/21/97/525942197.db2.gz YGEVHXWQGXQJGL-UHFFFAOYSA-N 0 2 475.010 5.747 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2oc1C(=O)N1CCCCC1 ZINC000065010633 525942791 /nfs/dbraw/zinc/94/27/91/525942791.db2.gz CSHSBCLXPQMGGQ-UHFFFAOYSA-N 0 2 475.010 5.747 50 0 JKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2oc1C(=O)N1CCCCC1 ZINC000065010585 525945694 /nfs/dbraw/zinc/94/56/94/525945694.db2.gz HWCQVGZHLZRROO-UHFFFAOYSA-N 0 2 460.983 5.438 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000020491096 525986426 /nfs/dbraw/zinc/98/64/26/525986426.db2.gz KVZOTSRDGDIYNJ-JWQCQUIFSA-N 0 2 482.609 5.481 50 0 JKAALN CSc1cccc(NC(=S)Nc2ccccc2SCc2nc(-c3ccc(Cl)cc3)no2)c1 ZINC000008629715 526138283 /nfs/dbraw/zinc/13/82/83/526138283.db2.gz WVEWQBAVISYCBY-UHFFFAOYSA-N 0 2 499.086 7.213 50 0 JKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020491318 526182745 /nfs/dbraw/zinc/18/27/45/526182745.db2.gz XINWUDSDKZOVFH-RPBOFIJWSA-N 0 2 498.608 5.182 50 0 JKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020491080 526183219 /nfs/dbraw/zinc/18/32/19/526183219.db2.gz XVBSSOLBSDBILH-JWQCQUIFSA-N 0 2 498.608 5.182 50 0 JKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(C(F)(F)F)c3)nc2c1 ZINC000012462622 526254207 /nfs/dbraw/zinc/25/42/07/526254207.db2.gz XLCFVYKMQUQDPB-UHFFFAOYSA-N 0 2 492.910 6.155 50 0 JKAALN Fc1ccc(CSc2n[nH]c(CCCCc3nnc(SCc4ccc(F)cc4)[nH]3)n2)cc1 ZINC000002585195 526343139 /nfs/dbraw/zinc/34/31/39/526343139.db2.gz LBODLQNZRBRHTP-UHFFFAOYSA-N 0 2 472.590 5.351 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490678 527185876 /nfs/dbraw/zinc/18/58/76/527185876.db2.gz YBHAQZKHBUPTLX-DHIUTWEWSA-N 0 2 490.535 5.143 50 0 JKAALN O=S(=O)(Nc1ccccc1SCc1cccc(Cl)c1F)c1cc(Cl)sc1Cl ZINC000008618211 527256007 /nfs/dbraw/zinc/25/60/07/527256007.db2.gz LCYWJQISYSPYAO-UHFFFAOYSA-N 0 2 482.838 6.941 50 0 JKAALN O=S(=O)([N-]c1nc2ccccc2nc1Nc1ccc([NH+]2CCCC2)cc1)c1ccc(Cl)cc1 ZINC000016545153 527258625 /nfs/dbraw/zinc/25/86/25/527258625.db2.gz ZUAJQVYLFYFWMK-UHFFFAOYSA-N 0 2 479.993 5.428 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000017209138 527259263 /nfs/dbraw/zinc/25/92/63/527259263.db2.gz XJHHVLYJUQGKQY-UHFFFAOYSA-N 0 2 473.327 5.076 50 0 JKAALN O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(COc2ccc(Br)cc2)o1 ZINC000000652666 553733663 /nfs/dbraw/zinc/73/36/63/553733663.db2.gz JXTWXMFHTYZQKT-UHFFFAOYSA-N 0 2 452.308 5.118 50 0 JKAALN COc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1COc1cccc(Cl)c1Cl ZINC000000652747 553733733 /nfs/dbraw/zinc/73/37/33/553733733.db2.gz VXIOOTBZSUDMJC-UHFFFAOYSA-N 0 2 455.341 5.992 50 0 JKAALN O=C(Nc1c(F)cc(F)cc1Br)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000000826507 553788242 /nfs/dbraw/zinc/78/82/42/553788242.db2.gz MSQDGKOKFXHPEC-UHFFFAOYSA-N 0 2 498.209 5.103 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000000843897 553794483 /nfs/dbraw/zinc/79/44/83/553794483.db2.gz OHBAETVVUOZQOG-DEOSSOPVSA-N 0 2 479.458 5.863 50 0 JKAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000000939283 553875750 /nfs/dbraw/zinc/87/57/50/553875750.db2.gz KHGBBGXFMLBRBC-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN O=C(Nc1cc(C(=O)c2ccco2)ccc1Cl)c1cc(Br)cc(Br)c1O ZINC000000977253 553889608 /nfs/dbraw/zinc/88/96/08/553889608.db2.gz RYRDOELDTRWWIJ-UHFFFAOYSA-N 0 2 499.542 5.647 50 0 JKAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002198570 554090155 /nfs/dbraw/zinc/09/01/55/554090155.db2.gz HTQPBYJCKLPMDF-UHFFFAOYSA-N 0 2 496.976 5.394 50 0 JKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 ZINC000002262067 554122361 /nfs/dbraw/zinc/12/23/61/554122361.db2.gz CNIOWSJRNNAWFF-UHFFFAOYSA-N 0 2 483.553 5.286 50 0 JKAALN COc1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCCC2)C[C@@H](C(C)C)OC4)cc1 ZINC000002269210 554126108 /nfs/dbraw/zinc/12/61/08/554126108.db2.gz BWGVGOPAHSGAGD-NRFANRHFSA-N 0 2 484.687 6.361 50 0 JKAALN O=C1/C(=C\c2ccc(Br)cc2)N=C(c2cccc(Br)c2)N1Nc1ccccc1 ZINC000002269717 554126168 /nfs/dbraw/zinc/12/61/68/554126168.db2.gz UKZKKNDSHMDOFB-DEDYPNTBSA-N 0 2 497.190 5.869 50 0 JKAALN COc1ccc([C@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1COc1ccc(F)cc1 ZINC000002269441 554126189 /nfs/dbraw/zinc/12/61/89/554126189.db2.gz XRXYNSXKUCRNLA-XUZZJYLKSA-N 0 2 498.963 5.650 50 0 JKAALN COc1cccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccc(C)cc3)c3ccccc32)c1 ZINC000002269628 554126244 /nfs/dbraw/zinc/12/62/44/554126244.db2.gz GQKJXHLYLMBFKF-WVXBCFDCSA-N 0 2 490.603 6.831 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n(CC(C)C)c5ccccc5c4=O)cc3)sc2c1 ZINC000002291340 554135667 /nfs/dbraw/zinc/13/56/67/554135667.db2.gz QREZHVUHKGIUTP-UHFFFAOYSA-N 0 2 483.593 6.201 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(CC(C)C)c4=O)cc3)sc2c1 ZINC000002291340 554135669 /nfs/dbraw/zinc/13/56/69/554135669.db2.gz QREZHVUHKGIUTP-UHFFFAOYSA-N 0 2 483.593 6.201 50 0 JKAALN Cc1cc(Br)ccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002336031 554153747 /nfs/dbraw/zinc/15/37/47/554153747.db2.gz LOBRAZFRKRXMNM-UHFFFAOYSA-N 0 2 487.354 5.384 50 0 JKAALN CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002346964 554159630 /nfs/dbraw/zinc/15/96/30/554159630.db2.gz WHGRQLCWISPAGL-UHFFFAOYSA-N 0 2 482.993 6.007 50 0 JKAALN CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002356117 554163966 /nfs/dbraw/zinc/16/39/66/554163966.db2.gz SEOMILFTFIEZPH-UHFFFAOYSA-N 0 2 452.923 5.030 50 0 JKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1 ZINC000002425163 554200912 /nfs/dbraw/zinc/20/09/12/554200912.db2.gz XXCQQVVUHZQFFG-UHFFFAOYSA-N 0 2 454.939 5.145 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 ZINC000002429719 554204174 /nfs/dbraw/zinc/20/41/74/554204174.db2.gz DBGBHHIENGKDBR-UHFFFAOYSA-N 0 2 472.492 5.810 50 0 JKAALN COc1cc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC ZINC000002475755 554225201 /nfs/dbraw/zinc/22/52/01/554225201.db2.gz PSCKPSIFTCECHT-UHFFFAOYSA-N 0 2 462.527 5.404 50 0 JKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1sc2ccccc2c1Cl ZINC000002745955 554323761 /nfs/dbraw/zinc/32/37/61/554323761.db2.gz AHRNPUCOGRFJDT-UHFFFAOYSA-N 0 2 494.985 5.551 50 0 JKAALN Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3)c2=O)cc1 ZINC000003361543 554458595 /nfs/dbraw/zinc/45/85/95/554458595.db2.gz CFUGETSTXCIBNS-UHFFFAOYSA-N 0 2 472.928 5.297 50 0 JKAALN Cc1cccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)c1 ZINC000003632167 554469080 /nfs/dbraw/zinc/46/90/80/554469080.db2.gz FMGQEKAUZFYSAD-UHFFFAOYSA-N 0 2 480.387 5.057 50 0 JKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000006141849 554508480 /nfs/dbraw/zinc/50/84/80/554508480.db2.gz QCUANKROEAUDFV-LBPRGKRZSA-N 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Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)=NC2=O)cc1 ZINC000008943657 554832799 /nfs/dbraw/zinc/83/27/99/554832799.db2.gz CTZPWKFQGAOLKY-IRLDBZIGSA-N 0 2 492.988 5.419 50 0 JKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)o1 ZINC000008951169 554833716 /nfs/dbraw/zinc/83/37/16/554833716.db2.gz QAIOTYIYWLNGAZ-QFIPXVFZSA-N 0 2 473.516 7.154 50 0 JKAALN COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC ZINC000008964941 554839037 /nfs/dbraw/zinc/83/90/37/554839037.db2.gz MJOGFBHYJJQQRL-NRFANRHFSA-N 0 2 491.487 6.048 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000009187101 554959393 /nfs/dbraw/zinc/95/93/93/554959393.db2.gz BEBQCYAQMNFWDO-HXUWFJFHSA-N 0 2 481.903 5.213 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccco1)c1c3nc(Cc4ccccc4)nn3cnc1O2 ZINC000009187468 554959944 /nfs/dbraw/zinc/95/99/44/554959944.db2.gz GAMSEACLPYJVAE-HSZRJFAPSA-N 0 2 494.942 5.742 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1C(c1ccco1)c1c3nc(Cc4ccccc4)nn3cnc1O2 ZINC000009187468 554959947 /nfs/dbraw/zinc/95/99/47/554959947.db2.gz GAMSEACLPYJVAE-HSZRJFAPSA-N 0 2 494.942 5.742 50 0 JKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 ZINC000009187598 554960119 /nfs/dbraw/zinc/96/01/19/554960119.db2.gz CQWSUSJEEHFYGF-QFIPXVFZSA-N 0 2 476.496 5.173 50 0 JKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 ZINC000009187597 554960171 /nfs/dbraw/zinc/96/01/71/554960171.db2.gz CQWSUSJEEHFYGF-JOCHJYFZSA-N 0 2 476.496 5.173 50 0 JKAALN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009243559 555018417 /nfs/dbraw/zinc/01/84/17/555018417.db2.gz GMWAYUQWUXZHHN-HSZRJFAPSA-N 0 2 452.316 6.581 50 0 JKAALN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1C ZINC000009260868 555035726 /nfs/dbraw/zinc/03/57/26/555035726.db2.gz JMCKRQKUMOJQOY-LZYBPNLTSA-N 0 2 495.782 5.100 50 0 JKAALN CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009319890 555094574 /nfs/dbraw/zinc/09/45/74/555094574.db2.gz OBJIPCNXRPKOEU-UHFFFAOYSA-N 0 2 478.020 5.084 50 0 JKAALN O=C(C=Cc1ccc(-c2ccccc2)s1)N(Cc1ccccc1)Cc1nc(=O)c2sccc2[nH]1 ZINC000009337390 555105202 /nfs/dbraw/zinc/10/52/02/555105202.db2.gz CONFMRUZMBWKIP-WYMLVPIESA-N 0 2 483.618 5.955 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)c1 ZINC000009361134 555123947 /nfs/dbraw/zinc/12/39/47/555123947.db2.gz QVNMYABDGIZNHE-UHFFFAOYSA-N 0 2 488.491 5.690 50 0 JKAALN O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009367416 555129483 /nfs/dbraw/zinc/12/94/83/555129483.db2.gz WGAJBUSOZKGBFM-UHFFFAOYSA-N 0 2 491.594 5.213 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)=NC1=O)Nc1ccc(F)cc1 ZINC000009386465 555149166 /nfs/dbraw/zinc/14/91/66/555149166.db2.gz MGIIZKZTQHCLQE-PZJWPPBQSA-N 0 2 496.951 5.250 50 0 JKAALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=C1C[C@@H](c2cccc(O)c2)Sc2ccccc2N1 ZINC000009419251 555186275 /nfs/dbraw/zinc/18/62/75/555186275.db2.gz DFIRGFXEWFQNMF-NNWMPZTLSA-N 0 2 491.956 5.232 50 0 JKAALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=C1C[C@H](c2cccc(O)c2)Sc2ccccc2N1 ZINC000009419250 555186312 /nfs/dbraw/zinc/18/63/12/555186312.db2.gz DFIRGFXEWFQNMF-DQVIVYRFSA-N 0 2 491.956 5.232 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccccc2)cc1OC ZINC000009428296 555194045 /nfs/dbraw/zinc/19/40/45/555194045.db2.gz ZZGHWJHTNRUFBY-DEOSSOPVSA-N 0 2 490.357 5.606 50 0 JKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccccc2)cc1OC ZINC000009433824 555204410 /nfs/dbraw/zinc/20/44/10/555204410.db2.gz ZZGHWJHTNRUFBY-XMMPIXPASA-N 0 2 490.357 5.606 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1 ZINC000009557665 555351647 /nfs/dbraw/zinc/35/16/47/555351647.db2.gz AFNMNALKLOHSHO-QFIPXVFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccccc4Cl)ccc3s2)cc1 ZINC000013347443 555377576 /nfs/dbraw/zinc/37/75/76/555377576.db2.gz BYRARIUGVXUFGH-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cccc(Cl)c4C)ccc3s2)cc1 ZINC000013347508 555377624 /nfs/dbraw/zinc/37/76/24/555377624.db2.gz OEGIRNHTMZZJFQ-UHFFFAOYSA-N 0 2 487.006 6.011 50 0 JKAALN COc1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)c1 ZINC000013347429 555377657 /nfs/dbraw/zinc/37/76/57/555377657.db2.gz CUYLTZLVYGWKEM-UHFFFAOYSA-N 0 2 468.560 5.058 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cc(C)ccc4C)ccc3s2)cc1 ZINC000013347471 555377704 /nfs/dbraw/zinc/37/77/04/555377704.db2.gz YUTRGZWFGLNCAM-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cc(F)ccc4F)ccc3s2)cc1 ZINC000013347547 555377882 /nfs/dbraw/zinc/37/78/82/555377882.db2.gz GZKRNNLAERBDLW-UHFFFAOYSA-N 0 2 474.514 5.328 50 0 JKAALN COc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013348919 555378551 /nfs/dbraw/zinc/37/85/51/555378551.db2.gz HANDYNLWDPORHO-UHFFFAOYSA-N 0 2 468.560 5.058 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3s2)cc1 ZINC000013348940 555378564 /nfs/dbraw/zinc/37/85/64/555378564.db2.gz GHOQLFKJGFLZFI-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN COc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)c(OC)c1 ZINC000013349036 555378911 /nfs/dbraw/zinc/37/89/11/555378911.db2.gz GBWJCHYAIWDHNV-UHFFFAOYSA-N 0 2 498.586 5.067 50 0 JKAALN CSc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349297 555379163 /nfs/dbraw/zinc/37/91/63/555379163.db2.gz XMRRPJZXNIPNCL-UHFFFAOYSA-N 0 2 470.601 5.463 50 0 JKAALN COc1ccccc1NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c(C)c1 ZINC000013349139 555379265 /nfs/dbraw/zinc/37/92/65/555379265.db2.gz PVKJRDHKDMTWKK-UHFFFAOYSA-N 0 2 482.587 5.367 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1F ZINC000013349417 555379549 /nfs/dbraw/zinc/37/95/49/555379549.db2.gz HRGUGCWOQFCFIV-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN COc1cc(NC(=O)Nc2ccc(F)cc2F)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349548 555379864 /nfs/dbraw/zinc/37/98/64/555379864.db2.gz BEMSRKKUGNGUMS-UHFFFAOYSA-N 0 2 490.513 5.028 50 0 JKAALN O=C(Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1)Nc1cccc(C(F)(F)F)c1 ZINC000013361396 555387044 /nfs/dbraw/zinc/38/70/44/555387044.db2.gz AUGRMJHHRXBMNZ-UHFFFAOYSA-N 0 2 492.504 5.760 50 0 JKAALN Cc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009678963 555403065 /nfs/dbraw/zinc/40/30/65/555403065.db2.gz UOZJYKICTDAWPX-HSZRJFAPSA-N 0 2 478.777 6.551 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2cccc(F)c2)N1c1ccc(Cl)cc1 ZINC000009678975 555403348 /nfs/dbraw/zinc/40/33/48/555403348.db2.gz FMVZKYMHRCAFEV-QFIPXVFZSA-N 0 2 482.740 6.382 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679031 555403373 /nfs/dbraw/zinc/40/33/73/555403373.db2.gz ZUZNHALOYHLJOV-QHCPKHFHSA-N 0 2 460.331 5.598 50 0 JKAALN CCOc1cc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000009679027 555403387 /nfs/dbraw/zinc/40/33/87/555403387.db2.gz VMPSBQSSPVIIRF-RUZDIDTESA-N 0 2 459.933 5.893 50 0 JKAALN COc1ccccc1[C@H]1c2c(-c3ccc(Br)cc3)n[nH]c2C(=O)N1c1ccc(Cl)cc1 ZINC000009678972 555403447 /nfs/dbraw/zinc/40/34/47/555403447.db2.gz VASMHCBBKQASID-QHCPKHFHSA-N 0 2 494.776 6.251 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccccc2F)N1c1ccc(Cl)cc1 ZINC000009678977 555403490 /nfs/dbraw/zinc/40/34/90/555403490.db2.gz DZYJPFFYEUFHCG-QFIPXVFZSA-N 0 2 482.740 6.382 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000009679021 555403550 /nfs/dbraw/zinc/40/35/50/555403550.db2.gz IVRHBFBOQZIJDE-VWLOTQADSA-N 0 2 459.933 5.806 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679043 555403766 /nfs/dbraw/zinc/40/37/66/555403766.db2.gz LJHDCGAPTHSQJT-DEOSSOPVSA-N 0 2 490.357 5.606 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679040 555403780 /nfs/dbraw/zinc/40/37/80/555403780.db2.gz IULHFUFVCQODME-DEOSSOPVSA-N 0 2 474.358 5.906 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679048 555403965 /nfs/dbraw/zinc/40/39/65/555403965.db2.gz KWIOGFVMHFUYCN-QHCPKHFHSA-N 0 2 478.321 5.737 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009679240 555404800 /nfs/dbraw/zinc/40/48/00/555404800.db2.gz PGSBRKOTLKCQEH-AREMUKBSSA-N 0 2 483.524 5.020 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000009679204 555404882 /nfs/dbraw/zinc/40/48/82/555404882.db2.gz BPXHHYFCSGWWRS-HSZRJFAPSA-N 0 2 460.331 5.603 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009679221 555404895 /nfs/dbraw/zinc/40/48/95/555404895.db2.gz YGPSFQCSZQIZCJ-DEOSSOPVSA-N 0 2 457.917 5.657 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2)cc1 ZINC000009679315 555405301 /nfs/dbraw/zinc/40/53/01/555405301.db2.gz FTMUXUKUHSLWHN-RUZDIDTESA-N 0 2 453.498 5.012 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679288 555405308 /nfs/dbraw/zinc/40/53/08/555405308.db2.gz UETVNOVVXCVGFO-AREMUKBSSA-N 0 2 483.524 5.026 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009679286 555405328 /nfs/dbraw/zinc/40/53/28/555405328.db2.gz ZBNDBVRXCUNUBP-MHZLTWQESA-N 0 2 497.551 5.329 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679261 555405465 /nfs/dbraw/zinc/40/54/65/555405465.db2.gz LHRDBNZMYSOSJA-VWLOTQADSA-N 0 2 455.489 5.451 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2OC)cc1 ZINC000009679326 555405717 /nfs/dbraw/zinc/40/57/17/555405717.db2.gz GQBWHNDDPMPUSY-SANMLTNESA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(F)cc2)cc1 ZINC000009679334 555405751 /nfs/dbraw/zinc/40/57/51/555405751.db2.gz OAGULMQPSOPTKK-RUZDIDTESA-N 0 2 471.488 5.151 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679331 555405795 /nfs/dbraw/zinc/40/57/95/555405795.db2.gz PHZLFXGVWPUQEO-RUZDIDTESA-N 0 2 487.943 5.665 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2)cc1 ZINC000009679379 555405803 /nfs/dbraw/zinc/40/58/03/555405803.db2.gz RKZDYXNZKGCEFS-SANMLTNESA-N 0 2 467.525 5.402 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000009679420 555406319 /nfs/dbraw/zinc/40/63/19/555406319.db2.gz RVOYICRSUSJEDQ-MUUNZHRXSA-N 0 2 495.579 5.964 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009679533 555406434 /nfs/dbraw/zinc/40/64/34/555406434.db2.gz SUIHTGIPJBUETA-RUZDIDTESA-N 0 2 469.541 5.894 50 0 JKAALN 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Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)cc1C ZINC000017249612 556247799 /nfs/dbraw/zinc/24/77/99/556247799.db2.gz GBZHHHSAEHANCU-UHFFFAOYSA-N 0 2 452.967 5.313 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)c1 ZINC000017250526 556247907 /nfs/dbraw/zinc/24/79/07/556247907.db2.gz DFZVAIQFBXADLN-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000017249943 556247920 /nfs/dbraw/zinc/24/79/20/556247920.db2.gz FEBMDAZBEZSJIT-UHFFFAOYSA-N 0 2 463.321 5.620 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1ccc(F)cc1 ZINC000017252679 556248298 /nfs/dbraw/zinc/24/82/98/556248298.db2.gz JFOVGGHTDGTCIL-UHFFFAOYSA-N 0 2 473.327 5.076 50 0 JKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)cc1 ZINC000017251599 556248320 /nfs/dbraw/zinc/24/83/20/556248320.db2.gz CQEJAAHILSNNHK-UHFFFAOYSA-N 0 2 475.357 5.490 50 0 JKAALN CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc2cc1O ZINC000019800100 556377294 /nfs/dbraw/zinc/37/72/94/556377294.db2.gz KDFYFRXUDFQCAR-UHFFFAOYSA-N 0 2 476.188 5.477 50 0 JKAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)Nc1ccc(Cl)cc1Cl ZINC000001156877 562919778 /nfs/dbraw/zinc/91/97/78/562919778.db2.gz WTCOWVDNYUVILS-UHFFFAOYSA-N 0 2 471.391 5.512 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008595442 562943841 /nfs/dbraw/zinc/94/38/41/562943841.db2.gz MSYQTUROBYMOKW-JOCHJYFZSA-N 0 2 498.391 6.372 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000008595850 562944213 /nfs/dbraw/zinc/94/42/13/562944213.db2.gz WFJLFBQLTHWGEQ-DEOSSOPVSA-N 0 2 457.555 5.627 50 0 JKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000008605274 562946686 /nfs/dbraw/zinc/94/66/86/562946686.db2.gz JSKMAZARQKNGOU-UHFFFAOYSA-N 0 2 465.980 5.281 50 0 JKAALN COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc31)c1ccccc21 ZINC000008439309 569589855 /nfs/dbraw/zinc/58/98/55/569589855.db2.gz ZLOJHUIJUBUOES-UHFFFAOYSA-N 0 2 490.537 5.047 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(C)cc2)cc1 ZINC000008715774 569596379 /nfs/dbraw/zinc/59/63/79/569596379.db2.gz RBYPVJKMSKXKPK-AREMUKBSSA-N 0 2 451.526 5.620 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008715777 569596422 /nfs/dbraw/zinc/59/64/22/569596422.db2.gz YOIGMEQPAQBRNQ-SANMLTNESA-N 0 2 467.525 5.320 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2OC)cc1 ZINC000008715783 569596535 /nfs/dbraw/zinc/59/65/35/569596535.db2.gz IJTPSVDXEFKUKB-SANMLTNESA-N 0 2 467.525 5.320 50 0 JKAALN O=C1S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000033293721 569622414 /nfs/dbraw/zinc/62/24/14/569622414.db2.gz SYXCGECALPWAHK-VGOFMYFVSA-N 0 2 487.144 5.293 50 0 JKAALN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000064774731 569627000 /nfs/dbraw/zinc/62/70/00/569627000.db2.gz PZHJXASBTNTXAS-GOSISDBHSA-N 0 2 499.596 5.233 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774713 569627036 /nfs/dbraw/zinc/62/70/36/569627036.db2.gz USCCSDNRROWFLD-IBGZPJMESA-N 0 2 479.606 5.027 50 0 JKAALN Cc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)n2)cc1 ZINC000064814514 569632216 /nfs/dbraw/zinc/63/22/16/569632216.db2.gz KCLCODQQDDAMHB-UHFFFAOYSA-N 0 2 481.528 5.660 50 0 JKAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098112 569661816 /nfs/dbraw/zinc/66/18/16/569661816.db2.gz IAIPVBCXPVLISH-UHFFFAOYSA-N 0 2 453.879 5.198 50 0 JKAALN Cc1c(C(=O)Nc2cccc(Cl)c2)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12 ZINC000067334671 569687553 /nfs/dbraw/zinc/68/75/53/569687553.db2.gz QYRNJCFHTLDXFT-UHFFFAOYSA-N 0 2 455.992 5.577 50 0 JKAALN C=CCCN1C(=O)NC(=CC2C(=O)N(c3ccccc3C)N=C2c2ccc(Cl)cc2Cl)C1=O ZINC000035829548 569712998 /nfs/dbraw/zinc/71/29/98/569712998.db2.gz RONBPJJFMVGGKQ-UYRXBGFRSA-N 0 2 483.355 5.329 50 0 JKAALN C=CCCN1C(=O)NC(=Cc2c(-c3ccc(Cl)cc3Cl)[nH]n(-c3ccccc3C)c2=O)C1=O ZINC000035829548 569713000 /nfs/dbraw/zinc/71/30/00/569713000.db2.gz RONBPJJFMVGGKQ-UYRXBGFRSA-N 0 2 483.355 5.329 50 0 JKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4cccc(F)c4)C3=O)C2=O)c1C ZINC000035829501 569713118 /nfs/dbraw/zinc/71/31/18/569713118.db2.gz GVXNPLGMFXWDAT-HAHDFKILSA-N 0 2 482.515 5.094 50 0 JKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4cccc(F)c4)C3=O)c2=O)c1C ZINC000035829501 569713119 /nfs/dbraw/zinc/71/31/19/569713119.db2.gz GVXNPLGMFXWDAT-HAHDFKILSA-N 0 2 482.515 5.094 50 0 JKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3ccc(F)c(F)c3F)CC(=O)O4)c2=O)cc1 ZINC000095480029 569724641 /nfs/dbraw/zinc/72/46/41/569724641.db2.gz KZCFFJJSTJOZNF-CQSZACIVSA-N 0 2 468.383 5.033 50 0 JKAALN COC(=O)C[C@H](c1ccc(Br)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113725 569732899 /nfs/dbraw/zinc/73/28/99/569732899.db2.gz AEKRXLDADGKGAT-QGZVFWFLSA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(Br)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113725 569732900 /nfs/dbraw/zinc/73/29/00/569732900.db2.gz AEKRXLDADGKGAT-QGZVFWFLSA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114378 569733397 /nfs/dbraw/zinc/73/33/97/569733397.db2.gz WGHBXSYBQRMGOI-NRFANRHFSA-N 0 2 496.515 5.728 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(OCC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114767 569733848 /nfs/dbraw/zinc/73/38/48/569733848.db2.gz SVQMNDKDWKIRAF-QHCPKHFHSA-N 0 2 488.536 5.601 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115002 569733988 /nfs/dbraw/zinc/73/39/88/569733988.db2.gz WNDFPQUKRIACSV-LJQANCHMSA-N 0 2 482.488 5.826 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115002 569733989 /nfs/dbraw/zinc/73/39/89/569733989.db2.gz WNDFPQUKRIACSV-LJQANCHMSA-N 0 2 482.488 5.826 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116351 569735342 /nfs/dbraw/zinc/73/53/42/569735342.db2.gz JNOXWRXGIWZDCM-HSZRJFAPSA-N 0 2 496.515 5.728 50 0 biogenic JKAALN COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118169 569735957 /nfs/dbraw/zinc/73/59/57/569735957.db2.gz SEXWTSNMPINUOU-QGZVFWFLSA-N 0 2 482.435 5.168 50 0 JKAALN COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118169 569735958 /nfs/dbraw/zinc/73/59/58/569735958.db2.gz SEXWTSNMPINUOU-QGZVFWFLSA-N 0 2 482.435 5.168 50 0 JKAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1 ZINC000100141805 569753691 /nfs/dbraw/zinc/75/36/91/569753691.db2.gz CWXOGTLMZSDICO-UHFFFAOYSA-N 0 2 466.541 5.275 50 0 JKAALN Cc1cc(C2C(=O)N(c3nc(-c4sccc4Cl)cs3)N=C2C)n(-c2ccccc2)n1 ZINC000100332228 569757611 /nfs/dbraw/zinc/75/76/11/569757611.db2.gz PHBDAGXJZRTQEA-UHFFFAOYSA-N 0 2 453.980 5.886 50 0 JKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4sccc4Cl)cs3)c2=O)n(-c2ccccc2)n1 ZINC000100332228 569757613 /nfs/dbraw/zinc/75/76/13/569757613.db2.gz PHBDAGXJZRTQEA-UHFFFAOYSA-N 0 2 453.980 5.886 50 0 JKAALN Cc1cc(C2C(=O)N(c3nc(-c4ccc(Cl)cc4Cl)cs3)N=C2C)n(-c2ccccc2)n1 ZINC000100334551 569757713 /nfs/dbraw/zinc/75/77/13/569757713.db2.gz FIJRWSISYQTAME-UHFFFAOYSA-N 0 2 482.396 6.478 50 0 JKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c2=O)n(-c2ccccc2)n1 ZINC000100334551 569757714 /nfs/dbraw/zinc/75/77/14/569757714.db2.gz FIJRWSISYQTAME-UHFFFAOYSA-N 0 2 482.396 6.478 50 0 JKAALN Cc1cc(C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)n(-c2ccc(Cl)cc2Cl)n1 ZINC000100334426 569757725 /nfs/dbraw/zinc/75/77/25/569757725.db2.gz LEPNVHCBVJKTTQ-UHFFFAOYSA-N 0 2 482.396 6.478 50 0 JKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)n(-c2ccc(Cl)cc2Cl)n1 ZINC000100334426 569757727 /nfs/dbraw/zinc/75/77/27/569757727.db2.gz LEPNVHCBVJKTTQ-UHFFFAOYSA-N 0 2 482.396 6.478 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000100500958 569762753 /nfs/dbraw/zinc/76/27/53/569762753.db2.gz ITLOXLOWQQJSPT-AHKZPQOWSA-N 0 2 499.014 6.327 50 0 JKAALN O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccccc1 ZINC000100544150 569764182 /nfs/dbraw/zinc/76/41/82/569764182.db2.gz AANPADBWYJHSEW-FCHUYYIVSA-N 0 2 453.485 6.685 50 0 JKAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658416 569766270 /nfs/dbraw/zinc/76/62/70/569766270.db2.gz QNBNRYVLRRBSNY-UHFFFAOYSA-N 0 2 483.593 6.345 50 0 JKAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658421 569766278 /nfs/dbraw/zinc/76/62/78/569766278.db2.gz GSZGMXRGLPDDAR-UHFFFAOYSA-N 0 2 497.620 6.735 50 0 JKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(OC)cc2)c1=O ZINC000100708562 569767366 /nfs/dbraw/zinc/76/73/66/569767366.db2.gz JHSIVFBMFTWMJZ-UHFFFAOYSA-N 0 2 482.669 6.457 50 0 JKAALN Cc1ccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000100721607 569767574 /nfs/dbraw/zinc/76/75/74/569767574.db2.gz DARHRRKLYKFAEK-LBNVMWSVSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000100865768 569772852 /nfs/dbraw/zinc/77/28/52/569772852.db2.gz PGBFXJODYDVMSP-JOCHJYFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1cc(C(F)(F)F)nc2sc3c([nH]c(-c4ccc(Cc5ccccc5)s4)nc3=O)c21 ZINC000036611372 569777524 /nfs/dbraw/zinc/77/75/24/569777524.db2.gz IRCSZCZQZBFQME-UHFFFAOYSA-N 0 2 457.502 6.592 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101017666 569779552 /nfs/dbraw/zinc/77/95/52/569779552.db2.gz HSQOUQCFHLDRPX-QFIPXVFZSA-N 0 2 477.977 5.097 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3)C2)c(O)[nH]c1=S ZINC000101495173 569800087 /nfs/dbraw/zinc/80/00/87/569800087.db2.gz LQCXGCKLMUIWFI-HXUWFJFHSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=S ZINC000101495173 569800088 /nfs/dbraw/zinc/80/00/88/569800088.db2.gz LQCXGCKLMUIWFI-HXUWFJFHSA-N 0 2 467.616 5.778 50 0 JKAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000101494889 569800118 /nfs/dbraw/zinc/80/01/18/569800118.db2.gz SWHFUDVWUMDZEB-MRXNPFEDSA-N 0 2 474.405 5.269 50 0 JKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000101494889 569800119 /nfs/dbraw/zinc/80/01/19/569800119.db2.gz SWHFUDVWUMDZEB-MRXNPFEDSA-N 0 2 474.405 5.269 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(O)[nH]c1=S ZINC000101495352 569800296 /nfs/dbraw/zinc/80/02/96/569800296.db2.gz UYCIXHGAVYINJC-JOCHJYFZSA-N 0 2 479.671 6.893 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S ZINC000101495352 569800297 /nfs/dbraw/zinc/80/02/97/569800297.db2.gz UYCIXHGAVYINJC-JOCHJYFZSA-N 0 2 479.671 6.893 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(O)[nH]c1=S ZINC000101495469 569800408 /nfs/dbraw/zinc/80/04/08/569800408.db2.gz JMGPOMKVNAUASZ-FQEVSTJZSA-N 0 2 481.599 5.498 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101495469 569800410 /nfs/dbraw/zinc/80/04/10/569800410.db2.gz JMGPOMKVNAUASZ-FQEVSTJZSA-N 0 2 481.599 5.498 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c(O)[nH]c1=S ZINC000101495233 569800451 /nfs/dbraw/zinc/80/04/51/569800451.db2.gz GEQLCYLTWRTJAS-OAQYLSRUSA-N 0 2 481.643 6.168 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=S ZINC000101495233 569800453 /nfs/dbraw/zinc/80/04/53/569800453.db2.gz GEQLCYLTWRTJAS-OAQYLSRUSA-N 0 2 481.643 6.168 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(O)[nH]c1=S ZINC000101495351 569800524 /nfs/dbraw/zinc/80/05/24/569800524.db2.gz UYCIXHGAVYINJC-QFIPXVFZSA-N 0 2 479.671 6.893 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S ZINC000101495351 569800526 /nfs/dbraw/zinc/80/05/26/569800526.db2.gz UYCIXHGAVYINJC-QFIPXVFZSA-N 0 2 479.671 6.893 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1cc(Cl)ccc1C ZINC000101501495 569800834 /nfs/dbraw/zinc/80/08/34/569800834.db2.gz XHXUWKJGNWRSKB-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1C ZINC000101501440 569800889 /nfs/dbraw/zinc/80/08/89/569800889.db2.gz JMLHKUDMZNZTNL-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000101501398 569800903 /nfs/dbraw/zinc/80/09/03/569800903.db2.gz ACTCNFPCYIYYMV-UHFFFAOYSA-N 0 2 456.930 5.374 50 0 JKAALN COc1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccccc4Cl)C3=O)nc2C)c(OC)c1 ZINC000101505609 569801172 /nfs/dbraw/zinc/80/11/72/569801172.db2.gz CUWZGWWSAJKLOD-UHFFFAOYSA-N 0 2 498.992 5.165 50 0 JKAALN COc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccccc4Cl)c3=O)nc2C)c(OC)c1 ZINC000101505609 569801173 /nfs/dbraw/zinc/80/11/73/569801173.db2.gz CUWZGWWSAJKLOD-UHFFFAOYSA-N 0 2 498.992 5.165 50 0 JKAALN CCOc1ccccc1NC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000101505289 569801195 /nfs/dbraw/zinc/80/11/95/569801195.db2.gz NYQCOVGWYYBAGW-UHFFFAOYSA-N 0 2 468.966 5.243 50 0 JKAALN COc1cccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccc(Cl)cc4)C3=O)nc2C)c1 ZINC000101505401 569801202 /nfs/dbraw/zinc/80/12/02/569801202.db2.gz YEQLMIFRRZNMNU-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN COc1cccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2C)c1 ZINC000101505401 569801203 /nfs/dbraw/zinc/80/12/03/569801203.db2.gz YEQLMIFRRZNMNU-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2Cl)CC(c2ccccc2)=N3)cc1 ZINC000101517922 569801288 /nfs/dbraw/zinc/80/12/88/569801288.db2.gz LPICGENYYNKSJE-QFIPXVFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@@H](c3ccccc3Cl)C2)cc1 ZINC000101524278 569801307 /nfs/dbraw/zinc/80/13/07/569801307.db2.gz QWPSCIZLZZVNBW-HSZRJFAPSA-N 0 2 492.004 5.405 50 0 JKAALN CC(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766645 569804816 /nfs/dbraw/zinc/80/48/16/569804816.db2.gz QNGUMYWJPUCYBV-DEOSSOPVSA-N 0 2 489.641 6.229 50 0 JKAALN CC(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766645 569804817 /nfs/dbraw/zinc/80/48/17/569804817.db2.gz QNGUMYWJPUCYBV-DEOSSOPVSA-N 0 2 489.641 6.229 50 0 JKAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)n1C1CCCCC1 ZINC000101766667 569804856 /nfs/dbraw/zinc/80/48/56/569804856.db2.gz IBJVGOHBTUTGPR-LJQANCHMSA-N 0 2 453.589 5.167 50 0 JKAALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=Nc2ccccc2S[C@@H](c2cccs2)C1 ZINC000101766667 569804857 /nfs/dbraw/zinc/80/48/57/569804857.db2.gz IBJVGOHBTUTGPR-LJQANCHMSA-N 0 2 453.589 5.167 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101767096 569804989 /nfs/dbraw/zinc/80/49/89/569804989.db2.gz GBFDEFSCHARRBH-OAQYLSRUSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101767096 569804991 /nfs/dbraw/zinc/80/49/91/569804991.db2.gz GBFDEFSCHARRBH-OAQYLSRUSA-N 0 2 497.642 5.787 50 0 JKAALN Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)c1 ZINC000040152017 569820001 /nfs/dbraw/zinc/82/00/01/569820001.db2.gz GMVGGRHDKZNQOC-UHFFFAOYSA-N 0 2 467.558 5.007 50 0 JKAALN CCn1c(=O)c2ccc(C(=O)N([C@H](C)c3cccc(C(F)(F)F)c3)C3CC3)cc2[nH]c1=S ZINC000102775277 569823536 /nfs/dbraw/zinc/82/35/36/569823536.db2.gz AILXMMFCKASQRE-CYBMUJFWSA-N 0 2 461.509 5.090 50 0 JKAALN CCn1c(=O)c2ccc(C(=O)N([C@@H](C)c3cccc(C(F)(F)F)c3)C3CC3)cc2[nH]c1=S ZINC000102775274 569823620 /nfs/dbraw/zinc/82/36/20/569823620.db2.gz AILXMMFCKASQRE-ZDUSSCGKSA-N 0 2 461.509 5.090 50 0 JKAALN CCCCC[C@H](C)Cn1c(SCc2cc(=O)n3nc[nH]c3n2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000102986957 569830506 /nfs/dbraw/zinc/83/05/06/569830506.db2.gz IHTQTYRRKAMRQE-SFHVURJKSA-N 0 2 493.681 5.482 50 0 JKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)C(=C(O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000043727089 569838344 /nfs/dbraw/zinc/83/83/44/569838344.db2.gz LGTRHQZPAVTYED-DNHJLFCISA-N 0 2 480.564 5.258 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2N(C)c2ccc(Cl)c(Cl)c2)c1 ZINC000048311207 569845680 /nfs/dbraw/zinc/84/56/80/569845680.db2.gz ASPUHIAVRWKXHI-UHFFFAOYSA-N 0 2 473.385 5.814 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 ZINC000106947444 569855968 /nfs/dbraw/zinc/85/59/68/569855968.db2.gz RPGQPWPKHXVZDL-KGLIPLIRSA-N 0 2 491.534 5.892 50 0 JKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)C(=C(O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000107177717 569856346 /nfs/dbraw/zinc/85/63/46/569856346.db2.gz LGTRHQZPAVTYED-YDXRHMNESA-N 0 2 480.564 5.258 50 0 JKAALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2csc(Nc3ccccc3Cl)n2)c1 ZINC000206872692 569874740 /nfs/dbraw/zinc/87/47/40/569874740.db2.gz VVLNOYRBQYEVBB-UHFFFAOYSA-N 0 2 460.968 5.613 50 0 JKAALN CC(C)Cn1c2ccccc2cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)c1=O ZINC000253407557 570097180 /nfs/dbraw/zinc/09/71/80/570097180.db2.gz JYTBCMHXDJDBRL-OAQYLSRUSA-N 0 2 467.521 5.035 50 0 biogenic JKAALN O=C(C[C@@H](c1cccc(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408210 570097429 /nfs/dbraw/zinc/09/74/29/570097429.db2.gz KMZGWHAQIXJEAF-NRFANRHFSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(C[C@@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408210 570097430 /nfs/dbraw/zinc/09/74/30/570097430.db2.gz KMZGWHAQIXJEAF-NRFANRHFSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253410171 570097577 /nfs/dbraw/zinc/09/75/77/570097577.db2.gz MXHMSSXPBFHUFL-INIZCTEOSA-N 0 2 476.868 5.031 50 0 biogenic JKAALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC ZINC000253413782 570098332 /nfs/dbraw/zinc/09/83/32/570098332.db2.gz VQKIVQJEIITPIO-MRXNPFEDSA-N 0 2 478.884 5.277 50 0 biogenic JKAALN O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253623675 570105257 /nfs/dbraw/zinc/10/52/57/570105257.db2.gz FMCAAZWYLLYYCW-MRXNPFEDSA-N 0 2 485.879 5.514 50 0 biogenic JKAALN O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1)c1cccc2nonc21 ZINC000001029814 194005431 /nfs/dbraw/zinc/00/54/31/194005431.db2.gz DUYXJVMWLVKDFN-UHFFFAOYSA-N 0 2 484.965 5.912 50 0 JKAALN O=S(=O)(Nc1ncccc1OCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 ZINC000001043439 194008423 /nfs/dbraw/zinc/00/84/23/194008423.db2.gz JFGIIOUPINSVSL-UHFFFAOYSA-N 0 2 488.190 5.531 50 0 JKAALN CCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000001043441 194008497 /nfs/dbraw/zinc/00/84/97/194008497.db2.gz XEVXPARNOVMYAZ-UHFFFAOYSA-N 0 2 451.375 5.721 50 0 JKAALN CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000001047144 194008927 /nfs/dbraw/zinc/00/89/27/194008927.db2.gz RKPLMGHQDDDABU-UHFFFAOYSA-N 0 2 483.464 5.440 50 0 JKAALN Cc1nc(SCc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Oc1cccc(C(F)(F)F)c1 ZINC000001047976 194009016 /nfs/dbraw/zinc/00/90/16/194009016.db2.gz XUKXUADPMHTQOU-UHFFFAOYSA-N 0 2 460.399 6.201 50 0 JKAALN CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000001047145 194009042 /nfs/dbraw/zinc/00/90/42/194009042.db2.gz HTFHMCBFBVSUKV-UHFFFAOYSA-N 0 2 467.465 5.560 50 0 JKAALN COC(=O)c1ccc(CSc2ccccc2NC(=S)Nc2cccc(C(F)(F)F)c2)o1 ZINC000001048545 194009355 /nfs/dbraw/zinc/00/93/55/194009355.db2.gz NIKAGQFKGNGHBO-UHFFFAOYSA-N 0 2 466.506 6.186 50 0 JKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001113194 194028404 /nfs/dbraw/zinc/02/84/04/194028404.db2.gz LIZAOLFIAVLFJU-UHFFFAOYSA-N 0 2 493.488 5.475 50 0 JKAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nc2c1 ZINC000001078723 194019650 /nfs/dbraw/zinc/01/96/50/194019650.db2.gz SHSKPPVNROWPSZ-UHFFFAOYSA-N 0 2 475.357 5.490 50 0 JKAALN CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@H](C)C2 ZINC000001082894 194020887 /nfs/dbraw/zinc/02/08/87/194020887.db2.gz LXNJUMBYEUVMGV-LBPRGKRZSA-N 0 2 472.426 5.001 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)no1 ZINC000001116389 194030289 /nfs/dbraw/zinc/03/02/89/194030289.db2.gz UHCYCHHRWKDDJI-HSZRJFAPSA-N 0 2 479.583 5.256 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)no1 ZINC000001130227 194038709 /nfs/dbraw/zinc/03/87/09/194038709.db2.gz SWPMRKIHQAAZTB-UHFFFAOYSA-N 0 2 492.395 5.096 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cccnc2)C1=O ZINC000001320461 194084004 /nfs/dbraw/zinc/08/40/04/194084004.db2.gz GRWDVTDLXRNPGV-SANMLTNESA-N 0 2 493.401 5.283 50 0 JKAALN Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(C)c1 ZINC000001320619 194084028 /nfs/dbraw/zinc/08/40/28/194084028.db2.gz FTQAYMQZOKVFFB-RUZDIDTESA-N 0 2 454.353 5.618 50 0 JKAALN Cc1ccc(C(=O)C[C@@]2(O)c3cc(Br)ccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000001320493 194084090 /nfs/dbraw/zinc/08/40/90/194084090.db2.gz KZHRNCIZPNYICS-RUZDIDTESA-N 0 2 464.359 5.073 50 0 JKAALN Cc1ccc(C(=O)C[C@]2(O)c3cc(Br)ccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000001320494 194084101 /nfs/dbraw/zinc/08/41/01/194084101.db2.gz KZHRNCIZPNYICS-VWLOTQADSA-N 0 2 464.359 5.073 50 0 JKAALN CCc1cc2c(cc1OC(=O)c1ccccc1OC)oc(C)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000001323167 194085217 /nfs/dbraw/zinc/08/52/17/194085217.db2.gz ZUEVDQYXWHOEJJ-UHFFFAOYSA-N 0 2 472.493 5.330 50 0 biogenic JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccccc2OC)cc1 ZINC000001430339 194119895 /nfs/dbraw/zinc/11/98/95/194119895.db2.gz VJRDMWHREGMSGM-QHCPKHFHSA-N 0 2 459.527 5.073 50 0 JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000001388554 194113743 /nfs/dbraw/zinc/11/37/43/194113743.db2.gz BRRKRGOVJDRDJR-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000001388554 194113746 /nfs/dbraw/zinc/11/37/46/194113746.db2.gz BRRKRGOVJDRDJR-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000001388496 194113838 /nfs/dbraw/zinc/11/38/38/194113838.db2.gz FUWVPGUNJZPQPF-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000001388496 194113841 /nfs/dbraw/zinc/11/38/41/194113841.db2.gz FUWVPGUNJZPQPF-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000001391913 194114258 /nfs/dbraw/zinc/11/42/58/194114258.db2.gz XIFYOYNGKSQHIM-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001391899 194114316 /nfs/dbraw/zinc/11/43/16/194114316.db2.gz BASOKBGRYUAUME-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000001391898 194114413 /nfs/dbraw/zinc/11/44/13/194114413.db2.gz NKUKXBQIYFLTGD-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN COc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000001391898 194114415 /nfs/dbraw/zinc/11/44/15/194114415.db2.gz NKUKXBQIYFLTGD-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404612 194115528 /nfs/dbraw/zinc/11/55/28/194115528.db2.gz YABVJUILBVOPKY-DEOSSOPVSA-N 0 2 492.348 6.127 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404624 194115596 /nfs/dbraw/zinc/11/55/96/194115596.db2.gz FHFJVLRVCLDPKH-DEOSSOPVSA-N 0 2 492.348 6.127 50 0 JKAALN Cc1ccccc1NC(=O)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 ZINC000001434835 194120283 /nfs/dbraw/zinc/12/02/83/194120283.db2.gz JTOWJPOCNRVIAC-UHFFFAOYSA-N 0 2 488.350 5.628 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000001422286 194118157 /nfs/dbraw/zinc/11/81/57/194118157.db2.gz ZCBHPHLIXLWPRG-RUZDIDTESA-N 0 2 471.488 5.151 50 0 JKAALN Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3ccc(Br)cc3)cc2)c1C ZINC000001438863 194120483 /nfs/dbraw/zinc/12/04/83/194120483.db2.gz JQINEURSXRBLIX-UHFFFAOYSA-N 0 2 455.377 6.094 50 0 JKAALN COc1ccc(-c2c(C)oc3cc(OCc4ccc(Br)cc4)cc(O)c3c2=O)cc1OC ZINC000001447826 194122810 /nfs/dbraw/zinc/12/28/10/194122810.db2.gz VHWTVJPQKHECFQ-UHFFFAOYSA-N 0 2 497.341 5.833 50 0 biogenic JKAALN CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001773544 194137562 /nfs/dbraw/zinc/13/75/62/194137562.db2.gz JRHOYFBLVXFJBR-UHFFFAOYSA-N 0 2 473.620 5.039 50 0 JKAALN O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(Br)cc(Br)c1O ZINC000001920346 194155603 /nfs/dbraw/zinc/15/56/03/194155603.db2.gz SJICCMSSBADYFL-UHFFFAOYSA-N 0 2 497.570 6.615 50 0 JKAALN Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Cl)c2O)c1 ZINC000002306178 194159516 /nfs/dbraw/zinc/15/95/16/194159516.db2.gz OUERYRXNHLOGKB-UHFFFAOYSA-N 0 2 464.776 7.829 50 0 JKAALN Cc1cccc(NC(=S)Oc2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1C ZINC000003088515 194224606 /nfs/dbraw/zinc/22/46/06/194224606.db2.gz NHPIKBCUHGIJDK-UHFFFAOYSA-N 0 2 455.377 6.094 50 0 JKAALN COc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003133397 194230164 /nfs/dbraw/zinc/23/01/64/194230164.db2.gz SILRVYRNRJKJMT-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 aggregator JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003133397 194230167 /nfs/dbraw/zinc/23/01/67/194230167.db2.gz SILRVYRNRJKJMT-UHFFFAOYSA-N 0 2 455.967 5.164 50 0 aggregator JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nc3ccccc3s2)cc1 ZINC000003193567 194237423 /nfs/dbraw/zinc/23/74/23/194237423.db2.gz WURXOFNRYXUHBN-UHFFFAOYSA-N 0 2 464.597 5.500 50 0 JKAALN Cc1cc2nc(Nc3ccccc3C)c(NS(=O)(=O)c3cccc(Cl)c3)nc2cc1C ZINC000003283332 194262921 /nfs/dbraw/zinc/26/29/21/194262921.db2.gz ZRTQNINZWBQCPP-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1cc(Br)ccc1Br ZINC000003379040 194309120 /nfs/dbraw/zinc/30/91/20/194309120.db2.gz VUBRRRFWMSEKJA-UHFFFAOYSA-N 0 2 459.081 5.031 50 0 JKAALN Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000009858049 194998699 /nfs/dbraw/zinc/99/86/99/194998699.db2.gz MQSUBPMDAFLGBZ-UHFFFAOYSA-N 0 2 473.602 5.473 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)ccc1N1CCOCC1 ZINC000009891860 195015409 /nfs/dbraw/zinc/01/54/09/195015409.db2.gz RAFPCTNDFWXWSJ-UHFFFAOYSA-N 0 2 468.553 5.566 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2ccccc2OCc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 ZINC000009891856 195015464 /nfs/dbraw/zinc/01/54/64/195015464.db2.gz QVOMZKFMUQVNAX-UHFFFAOYSA-N 0 2 487.383 5.719 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000009891865 195015499 /nfs/dbraw/zinc/01/54/99/195015499.db2.gz XQZNQXKPVCNCFI-UHFFFAOYSA-N 0 2 487.383 5.719 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Cl)ccc2OCc2ccc(F)cc2)ccc1N1CCOCC1 ZINC000009892680 195016539 /nfs/dbraw/zinc/01/65/39/195016539.db2.gz BMDOWRLSZXMXJX-UHFFFAOYSA-N 0 2 470.928 5.205 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2ccc(OCc3ccccc3Cl)cc2)ccc1N1CCOCC1 ZINC000009892660 195016558 /nfs/dbraw/zinc/01/65/58/195016558.db2.gz NVDVVVPEBLCNKR-UHFFFAOYSA-N 0 2 452.938 5.066 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)ccc1N1CCOCC1 ZINC000009906123 195017857 /nfs/dbraw/zinc/01/78/57/195017857.db2.gz IBMWUCUAIHSMLV-UHFFFAOYSA-N 0 2 487.383 5.719 50 0 JKAALN Cc1cc(F)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000012822898 195150007 /nfs/dbraw/zinc/15/00/07/195150007.db2.gz BQGCQTLCNOXYQB-UHFFFAOYSA-N 0 2 467.349 5.423 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1F ZINC000020903862 195243631 /nfs/dbraw/zinc/24/36/31/195243631.db2.gz YPXHGRLKXNXJGY-UNMCSNQZSA-N 0 2 492.601 5.374 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)cc1F ZINC000020903857 195243675 /nfs/dbraw/zinc/24/36/75/195243675.db2.gz YPXHGRLKXNXJGY-IRLDBZIGSA-N 0 2 492.601 5.374 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020903660 195243700 /nfs/dbraw/zinc/24/37/00/195243700.db2.gz FUFRCZQMPBCVDK-PKTZIBPZSA-N 0 2 490.535 5.143 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903571 195243817 /nfs/dbraw/zinc/24/38/17/195243817.db2.gz COKHHJVZSGWOHG-CLJLJLNGSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903588 195243832 /nfs/dbraw/zinc/24/38/32/195243832.db2.gz HYMJGNVSDVYDNA-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020903939 195244178 /nfs/dbraw/zinc/24/41/78/195244178.db2.gz SRJFOPWGCHJJJC-CTNGQTDRSA-N 0 2 495.029 5.579 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903890 195244326 /nfs/dbraw/zinc/24/43/26/195244326.db2.gz YVXXPJKXKKWJHN-JTHBVZDNSA-N 0 2 488.638 5.543 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903917 195244342 /nfs/dbraw/zinc/24/43/42/195244342.db2.gz JYBBSGQVXULRSY-TZIWHRDSSA-N 0 2 496.564 5.204 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)c(C)c1 ZINC000020903903 195244416 /nfs/dbraw/zinc/24/44/16/195244416.db2.gz JOBWVSIHHMSWIT-GMAHTHKFSA-N 0 2 488.638 5.543 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccs2)cc1 ZINC000020855054 195232045 /nfs/dbraw/zinc/23/20/45/195232045.db2.gz HPXZKVGOWVWDKI-NRFANRHFSA-N 0 2 450.361 5.959 50 0 JKAALN Cc1ccc(NC(=O)Nc2cc3sc(NS(=O)(=O)c4ccccc4)nc3c(C)c2)cc1 ZINC000021357850 195297830 /nfs/dbraw/zinc/29/78/30/195297830.db2.gz GPHAZANOLDTVOE-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)C/C2=C/c1ccc(OC(F)F)cc1 ZINC000096399861 130077224 /nfs/dbraw/zinc/07/72/24/130077224.db2.gz UYLJILRWLQUMJU-ZHZULCJRSA-N 0 2 472.491 6.091 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)C/C2=C/c1ccc(OC(F)F)cc1 ZINC000096399861 130077225 /nfs/dbraw/zinc/07/72/25/130077225.db2.gz UYLJILRWLQUMJU-ZHZULCJRSA-N 0 2 472.491 6.091 50 0 JKAALN CC(=O)c1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)c1 ZINC000013347433 518439277 /nfs/dbraw/zinc/43/92/77/518439277.db2.gz UHOAPBXUPASCNP-UHFFFAOYSA-N 0 2 480.571 5.252 50 0 JKAALN CCOC(=O)c1c2nc3ccccc3nc2n(C2CCCCC2)c1NS(=O)(=O)c1ccccc1 ZINC000006142877 521420324 /nfs/dbraw/zinc/42/03/24/521420324.db2.gz NNIYCQPXWKTHST-UHFFFAOYSA-N 0 2 478.574 5.067 50 0 JKAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)cc1 ZINC000033297782 521521563 /nfs/dbraw/zinc/52/15/63/521521563.db2.gz QZBRUWQZSRDJGX-UHFFFAOYSA-N 0 2 450.607 5.147 50 0 JKAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000002596801 521547304 /nfs/dbraw/zinc/54/73/04/521547304.db2.gz LMGHEKJUJRFPQY-UHFFFAOYSA-N 0 2 482.949 5.004 50 0 JKAALN CCOc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCCC3)c(C)c2cc(C)c1C ZINC000065010998 521554477 /nfs/dbraw/zinc/55/44/77/521554477.db2.gz PYIANBFPVJBTOJ-UHFFFAOYSA-N 0 2 484.618 5.574 50 0 JKAALN CCc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCC3)c(C)c2cc(C)c1C ZINC000065010606 521912114 /nfs/dbraw/zinc/91/21/14/521912114.db2.gz ZGBPRSOGRCQKMM-UHFFFAOYSA-N 0 2 454.592 5.347 50 0 JKAALN CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000006110782 522037713 /nfs/dbraw/zinc/03/77/13/522037713.db2.gz GJOPWEUNSMHLLH-INIZCTEOSA-N 0 2 466.994 6.341 50 0 JKAALN COc1ccc(/C=C2/C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c(OC)c1 ZINC000033502253 523410703 /nfs/dbraw/zinc/41/07/03/523410703.db2.gz LTEVLAHZIBGUID-STZFKDTASA-N 0 2 466.537 5.507 50 0 JKAALN COc1ccc(/C=C2/C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c(OC)c1 ZINC000033502253 523410712 /nfs/dbraw/zinc/41/07/12/523410712.db2.gz LTEVLAHZIBGUID-STZFKDTASA-N 0 2 466.537 5.507 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490510 523877208 /nfs/dbraw/zinc/87/72/08/523877208.db2.gz PMZIJCWGJMPKOH-JWQCQUIFSA-N 0 2 498.608 5.182 50 0 JKAALN COc1cccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 ZINC000012371563 524135698 /nfs/dbraw/zinc/13/56/98/524135698.db2.gz QKEWIOHMTXZBIB-HSZRJFAPSA-N 0 2 494.776 6.251 50 0 JKAALN COc1cccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 ZINC000012371564 524188822 /nfs/dbraw/zinc/18/88/22/524188822.db2.gz QKEWIOHMTXZBIB-QHCPKHFHSA-N 0 2 494.776 6.251 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490811 524231845 /nfs/dbraw/zinc/23/18/45/524231845.db2.gz LRNYBUQFNHHQAC-RPBOFIJWSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491340 524232194 /nfs/dbraw/zinc/23/21/94/524232194.db2.gz LARZJHOLZGPYDQ-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491286 524232239 /nfs/dbraw/zinc/23/22/39/524232239.db2.gz MKUCQXDKIATBCF-DNQXCXABSA-N 0 2 468.582 5.173 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491338 524232464 /nfs/dbraw/zinc/23/24/64/524232464.db2.gz LARZJHOLZGPYDQ-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490807 524232700 /nfs/dbraw/zinc/23/27/00/524232700.db2.gz LRNYBUQFNHHQAC-JWQCQUIFSA-N 0 2 482.609 5.481 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491314 524233066 /nfs/dbraw/zinc/23/30/66/524233066.db2.gz WJTOREZOMXVFAD-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(NC(=O)c3ccc(C)cc3)nc2c1 ZINC000033116493 524251789 /nfs/dbraw/zinc/25/17/89/524251789.db2.gz AYVZVCFAODLICT-UHFFFAOYSA-N 0 2 487.990 5.320 50 0 JKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491060 524524298 /nfs/dbraw/zinc/52/42/98/524524298.db2.gz ORSIYECRBQYGLO-LOSJGSFVSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020491352 524600903 /nfs/dbraw/zinc/60/09/03/524600903.db2.gz AWDIZUIYEAPPHM-ILBGXUMGSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCCC3)c(C)c2cc(C)c1C ZINC000065011026 524642668 /nfs/dbraw/zinc/64/26/68/524642668.db2.gz YJOFFJMUCINYKH-UHFFFAOYSA-N 0 2 470.591 5.184 50 0 JKAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc(-c4ccc(C)c(C)c4)co3)cc2)c1 ZINC000013360703 524878822 /nfs/dbraw/zinc/87/88/22/524878822.db2.gz AAIQWAFAMOMRRS-UHFFFAOYSA-N 0 2 464.543 5.443 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252438 525075913 /nfs/dbraw/zinc/07/59/13/525075913.db2.gz RLSNDDDMIZMZQR-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252438 525075920 /nfs/dbraw/zinc/07/59/20/525075920.db2.gz 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/nfs/dbraw/zinc/86/32/85/554863285.db2.gz WJOSOJKHSDGCCU-UHFFFAOYSA-N 0 2 465.535 5.231 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000009187104 554959460 /nfs/dbraw/zinc/95/94/60/554959460.db2.gz BEBQCYAQMNFWDO-FQEVSTJZSA-N 0 2 481.903 5.213 50 0 JKAALN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009243563 555018567 /nfs/dbraw/zinc/01/85/67/555018567.db2.gz GMWAYUQWUXZHHN-QHCPKHFHSA-N 0 2 452.316 6.581 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccccc4Cl)nn3cnc1O2 ZINC000009266502 555042892 /nfs/dbraw/zinc/04/28/92/555042892.db2.gz QDLRZQDMRRKJBK-NRFANRHFSA-N 0 2 480.915 5.818 50 0 JKAALN CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(Nc4nc5ccccc5c(-c5ccccc5)n4)nc3C2)cc1 ZINC000009344634 555110074 /nfs/dbraw/zinc/11/00/74/555110074.db2.gz ZGRJNXMNHUFRBC-QFIPXVFZSA-N 0 2 499.618 7.041 50 0 JKAALN O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 ZINC000009434298 555205367 /nfs/dbraw/zinc/20/53/67/555205367.db2.gz QMVMVLMYMQPBSJ-UHFFFAOYSA-N 0 2 489.000 5.215 50 0 JKAALN O=C(c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CCc2ccccc2C1 ZINC000009439633 555209572 /nfs/dbraw/zinc/20/95/72/555209572.db2.gz CKUVNJRSXNFRJS-UHFFFAOYSA-N 0 2 467.399 5.054 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccco4)nn3cnc1O2 ZINC000009451811 555224125 /nfs/dbraw/zinc/22/41/25/555224125.db2.gz PIXQLCJXHXGRRM-IBGZPJMESA-N 0 2 470.876 5.411 50 0 JKAALN COc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccco1 ZINC000009452801 555224526 /nfs/dbraw/zinc/22/45/26/555224526.db2.gz FLTPUURLIVLXJV-JOCHJYFZSA-N 0 2 476.496 5.173 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccc(F)c(Cl)c4)ccc3s2)cc1 ZINC000013347496 555377700 /nfs/dbraw/zinc/37/77/00/555377700.db2.gz DYQOFLXLEXNBJH-UHFFFAOYSA-N 0 2 490.969 5.842 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cccc(Cl)c4)ccc3s2)cc1 ZINC000013347439 555377713 /nfs/dbraw/zinc/37/77/13/555377713.db2.gz HLKHYKPUPWEQSZ-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN CC(=O)c1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)c1 ZINC000013348924 555378531 /nfs/dbraw/zinc/37/85/31/555378531.db2.gz NQWSDDKVJAGTQF-UHFFFAOYSA-N 0 2 480.571 5.252 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3s2)cc1 ZINC000013348944 555378549 /nfs/dbraw/zinc/37/85/49/555378549.db2.gz DDSJVRPBQOKGER-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3s2)cc1 ZINC000013348957 555378883 /nfs/dbraw/zinc/37/88/83/555378883.db2.gz JBWIGZHKVPXQHV-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN CCc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000013349292 555379154 /nfs/dbraw/zinc/37/91/54/555379154.db2.gz GDAQSCSZRVMSSL-UHFFFAOYSA-N 0 2 452.561 5.304 50 0 JKAALN Cc1ccc(NC(=O)Nc2cc3sc(NS(=O)(=O)c4ccccc4)nc3c(C)c2)c(C)c1 ZINC000013349493 555379612 /nfs/dbraw/zinc/37/96/12/555379612.db2.gz VUGRPAPQYWXDGK-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1cc(C)cc(NC(=O)Nc2cc3sc(NS(=O)(=O)c4ccccc4)nc3c(C)c2)c1 ZINC000013349488 555379705 /nfs/dbraw/zinc/37/97/05/555379705.db2.gz OASFBVXJUXFYKM-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN COc1cc(NC(=O)Nc2ccc(C)c(C)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349557 555379992 /nfs/dbraw/zinc/37/99/92/555379992.db2.gz CWCLOSISDCLHJX-UHFFFAOYSA-N 0 2 482.587 5.367 50 0 JKAALN COc1ccc(C)cc1NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000013349501 555380021 /nfs/dbraw/zinc/38/00/21/555380021.db2.gz KBKSBQIYABPLIO-UHFFFAOYSA-N 0 2 482.587 5.367 50 0 JKAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc(-c4ccc(C)cc4C)co3)cc2)c1 ZINC000013360645 555386417 /nfs/dbraw/zinc/38/64/17/555386417.db2.gz RRSQCWZAVBINLP-UHFFFAOYSA-N 0 2 464.543 5.443 50 0 JKAALN O=C(Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1)Nc1ccccc1Cl ZINC000013361346 555386937 /nfs/dbraw/zinc/38/69/37/555386937.db2.gz ALWCSGRLCPKMML-UHFFFAOYSA-N 0 2 458.952 5.395 50 0 JKAALN COC(=O)c1ccc([C@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009679018 555403307 /nfs/dbraw/zinc/40/33/07/555403307.db2.gz SDYJDNQXYPOMMZ-DEOSSOPVSA-N 0 2 457.917 5.575 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccc(O)cc2)N1c1ccc(Cl)cc1 ZINC000009678978 555403334 /nfs/dbraw/zinc/40/33/34/555403334.db2.gz VAPVVKZMILRUSW-JOCHJYFZSA-N 0 2 480.749 5.948 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679042 555403792 /nfs/dbraw/zinc/40/37/92/555403792.db2.gz LJHDCGAPTHSQJT-XMMPIXPASA-N 0 2 490.357 5.606 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679072 555403829 /nfs/dbraw/zinc/40/38/29/555403829.db2.gz QLGWKTGBUAMRPV-OAQYLSRUSA-N 0 2 466.360 5.659 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679054 555403872 /nfs/dbraw/zinc/40/38/72/555403872.db2.gz QZSLYSBIQSYBPC-QHCPKHFHSA-N 0 2 478.321 5.737 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679052 555403925 /nfs/dbraw/zinc/40/39/25/555403925.db2.gz QZSLYSBIQSYBPC-HSZRJFAPSA-N 0 2 478.321 5.737 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000009679147 555404163 /nfs/dbraw/zinc/40/41/63/555404163.db2.gz GRPDJQUVWBFAJN-VWLOTQADSA-N 0 2 459.933 5.806 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(F)cc2)cc1 ZINC000009679173 555404233 /nfs/dbraw/zinc/40/42/33/555404233.db2.gz PNHJOPAQOKHXNV-HSZRJFAPSA-N 0 2 462.322 6.037 50 0 JKAALN COc1cccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)c1 ZINC000009679170 555404360 /nfs/dbraw/zinc/40/43/60/555404360.db2.gz PSVOCUQRIGPZJP-DEOSSOPVSA-N 0 2 474.358 5.906 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2OC)cc1 ZINC000009679212 555404785 /nfs/dbraw/zinc/40/47/85/555404785.db2.gz GTXKXZCVODMRCV-RUZDIDTESA-N 0 2 453.498 5.012 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679220 555404823 /nfs/dbraw/zinc/40/48/23/555404823.db2.gz 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467.525 5.402 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000009679266 555405447 /nfs/dbraw/zinc/40/54/47/555405447.db2.gz INUUPUJMQAYOSQ-HHHXNRCGSA-N 0 2 465.553 5.874 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(OC)cc2)cc1 ZINC000009679319 555405788 /nfs/dbraw/zinc/40/57/88/555405788.db2.gz DCXYXJUIXWZRGF-AREMUKBSSA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000009679339 555405868 /nfs/dbraw/zinc/40/58/68/555405868.db2.gz AFCCUDULSMXHLV-HHHXNRCGSA-N 0 2 481.552 5.574 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(OC)c2)cc1 ZINC000009679402 555406223 /nfs/dbraw/zinc/40/62/23/555406223.db2.gz IJIYQTBNUYBRDX-MHZLTWQESA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009679422 555406301 /nfs/dbraw/zinc/40/63/01/555406301.db2.gz RVOYICRSUSJEDQ-NDEPHWFRSA-N 0 2 495.579 5.964 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679525 555406453 /nfs/dbraw/zinc/40/64/53/555406453.db2.gz XJYAZFMUHQWBNO-JOCHJYFZSA-N 0 2 492.329 5.359 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(C)cc2)cc1 ZINC000009679396 555406489 /nfs/dbraw/zinc/40/64/89/555406489.db2.gz ICYFZEVGWSNZGY-HHHXNRCGSA-N 0 2 481.552 5.710 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009679565 555406928 /nfs/dbraw/zinc/40/69/28/555406928.db2.gz XZSHBRYBQFQNKR-QHCPKHFHSA-N 0 2 459.527 5.073 50 0 JKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000009597266 555414111 /nfs/dbraw/zinc/41/41/11/555414111.db2.gz ARBOYSYJLDCKLR-LOSJGSFVSA-N 0 2 498.608 5.263 50 0 JKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2cccc(C)c2)S1 ZINC000009597358 555414290 /nfs/dbraw/zinc/41/42/90/555414290.db2.gz GICCECBKNHBBSX-ZCYQVOJMSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009597355 555414345 /nfs/dbraw/zinc/41/43/45/555414345.db2.gz XUARRMJPEPLLRC-JWQCQUIFSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009597356 555414368 /nfs/dbraw/zinc/41/43/68/555414368.db2.gz XUARRMJPEPLLRC-RPBOFIJWSA-N 0 2 498.608 5.182 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2OCc2ccccc2)C1 ZINC000009612898 555447088 /nfs/dbraw/zinc/44/70/88/555447088.db2.gz VAQQNZFDQXFGGC-CJLVFECKSA-N 0 2 450.538 5.888 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2OCc2ccccc2)C1 ZINC000009612898 555447092 /nfs/dbraw/zinc/44/70/92/555447092.db2.gz VAQQNZFDQXFGGC-CJLVFECKSA-N 0 2 450.538 5.888 50 0 JKAALN O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000009631181 555459897 /nfs/dbraw/zinc/45/98/97/555459897.db2.gz PQSSFQXWTFWPNL-UHFFFAOYSA-N 0 2 494.425 5.310 50 0 JKAALN CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC ZINC000009738722 555470384 /nfs/dbraw/zinc/47/03/84/555470384.db2.gz QRETWLFBMXQREG-UHFFFAOYSA-N 0 2 496.010 5.037 50 0 JKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1 ZINC000013555146 555493475 /nfs/dbraw/zinc/49/34/75/555493475.db2.gz VLDIAZVFYGXDGS-DEOSSOPVSA-N 0 2 490.523 5.097 50 0 JKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1 ZINC000013555146 555493477 /nfs/dbraw/zinc/49/34/77/555493477.db2.gz VLDIAZVFYGXDGS-DEOSSOPVSA-N 0 2 490.523 5.097 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Oc4ccccc4)cc3)cs2)cc1 ZINC000009828591 555526503 /nfs/dbraw/zinc/52/65/03/555526503.db2.gz QTRSQPZKHZUKFG-UHFFFAOYSA-N 0 2 479.583 5.226 50 0 JKAALN COc1cc(Cl)c(C)cc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009858081 555559346 /nfs/dbraw/zinc/55/93/46/555559346.db2.gz WGHYKJCXNANUBS-UHFFFAOYSA-N 0 2 482.993 5.761 50 0 JKAALN COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000009858064 555559439 /nfs/dbraw/zinc/55/94/39/555559439.db2.gz GCQRDXCSPRSTCW-UHFFFAOYSA-N 0 2 489.384 5.798 50 0 JKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nc2c1 ZINC000009986019 555584799 /nfs/dbraw/zinc/58/47/99/555584799.db2.gz KCUNDWXAEXGZLO-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1cccc2ccccc21 ZINC000013939863 555649970 /nfs/dbraw/zinc/64/99/70/555649970.db2.gz MXOJSRBNWBWVSN-UHFFFAOYSA-N 0 2 498.579 5.574 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020134563 555659041 /nfs/dbraw/zinc/65/90/41/555659041.db2.gz GCBJUSSZZSXARA-XZOQPEGZSA-N 0 2 472.545 5.004 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020134567 555659080 /nfs/dbraw/zinc/65/90/80/555659080.db2.gz GCBJUSSZZSXARA-DHIUTWEWSA-N 0 2 472.545 5.004 50 0 JKAALN O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 ZINC000010274408 555670017 /nfs/dbraw/zinc/67/00/17/555670017.db2.gz XPWXPNOGQUHCSD-UHFFFAOYSA-N 0 2 489.000 5.215 50 0 JKAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000014069627 555678105 /nfs/dbraw/zinc/67/81/05/555678105.db2.gz RJYQFGJJHPZVJD-UHFFFAOYSA-N 0 2 460.946 5.125 50 0 JKAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc21 ZINC000014093996 555686182 /nfs/dbraw/zinc/68/61/82/555686182.db2.gz QQXLUZWYGHDYJM-UHFFFAOYSA-N 0 2 482.609 5.869 50 0 JKAALN CSc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000014257506 555757150 /nfs/dbraw/zinc/75/71/50/555757150.db2.gz UIWIWBLRIAYOKH-UHFFFAOYSA-N 0 2 482.609 5.988 50 0 JKAALN Cc1ccc(-c2[nH]c(-c3ccccc3)nc2S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020328872 555774872 /nfs/dbraw/zinc/77/48/72/555774872.db2.gz OJKKJBVDNNSVTH-UHFFFAOYSA-N 0 2 465.962 5.118 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)CC(=O)Nc3ccc(C)c(C)c3)c(-c3ccccc3)[nH]2)cc1 ZINC000020328877 555774880 /nfs/dbraw/zinc/77/48/80/555774880.db2.gz CBSPFTCRRGNVKT-UHFFFAOYSA-N 0 2 459.571 5.081 50 0 JKAALN CCc1nnc([C@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000011614289 555790732 /nfs/dbraw/zinc/79/07/32/555790732.db2.gz DYWVYJROYYAUFW-TZIWHRDSSA-N 0 2 464.974 6.096 50 0 JKAALN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000020568963 555822695 /nfs/dbraw/zinc/82/26/95/555822695.db2.gz UVYGFPHZEFMPBH-GFCCVEGCSA-N 0 2 497.853 5.011 50 0 JKAALN COc1ccc(-c2c(C)oc3cc(OCc4ccc(Cl)cc4)cc(O)c3c2=O)cc1OC ZINC000011867722 555845207 /nfs/dbraw/zinc/84/52/07/555845207.db2.gz LNAPVBVMWWWPKX-UHFFFAOYSA-N 0 2 452.890 5.724 50 0 JKAALN O=C(Nc1ccc(Cl)cc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000021364319 555850778 /nfs/dbraw/zinc/85/07/78/555850778.db2.gz UIKZPCCHKOQITD-UHFFFAOYSA-N 0 2 458.952 5.395 50 0 JKAALN Cc1ccc(C(=O)[C@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000015306247 555895129 /nfs/dbraw/zinc/89/51/29/555895129.db2.gz WFAVJZATFYOORT-XARZLDAJSA-N 0 2 477.354 5.778 50 0 JKAALN CCOc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112464 555908653 /nfs/dbraw/zinc/90/86/53/555908653.db2.gz IXEUGFRUGRKVKC-UHFFFAOYSA-N 0 2 493.610 5.039 50 0 JKAALN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112464 555908655 /nfs/dbraw/zinc/90/86/55/555908655.db2.gz IXEUGFRUGRKVKC-UHFFFAOYSA-N 0 2 493.610 5.039 50 0 JKAALN CC(C)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112472 555908772 /nfs/dbraw/zinc/90/87/72/555908772.db2.gz LGUSVIIPOUOVTI-UHFFFAOYSA-N 0 2 491.638 5.764 50 0 JKAALN CC(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112472 555908776 /nfs/dbraw/zinc/90/87/76/555908776.db2.gz LGUSVIIPOUOVTI-UHFFFAOYSA-N 0 2 491.638 5.764 50 0 JKAALN Cc1c(Cl)cccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112459 555908881 /nfs/dbraw/zinc/90/88/81/555908881.db2.gz CZEWFKKLTFGXGF-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112459 555908882 /nfs/dbraw/zinc/90/88/82/555908882.db2.gz CZEWFKKLTFGXGF-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112506 555909126 /nfs/dbraw/zinc/90/91/26/555909126.db2.gz LAWFTRVVTZBKKP-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112506 555909131 /nfs/dbraw/zinc/90/91/31/555909131.db2.gz LAWFTRVVTZBKKP-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN CCc1ccccc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112518 555909278 /nfs/dbraw/zinc/90/92/78/555909278.db2.gz QEVMMRRODVUIOM-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112518 555909282 /nfs/dbraw/zinc/90/92/82/555909282.db2.gz QEVMMRRODVUIOM-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccc(Cl)cc3)C2=O)sc1C(=O)Nc1ccc(C)cc1 ZINC000015671515 555928638 /nfs/dbraw/zinc/92/86/38/555928638.db2.gz BJJMGIJTJMAAOR-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(Cl)cc3)c2=O)sc1C(=O)Nc1ccc(C)cc1 ZINC000015671515 555928640 /nfs/dbraw/zinc/92/86/40/555928640.db2.gz BJJMGIJTJMAAOR-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1 ZINC000015729289 555969613 /nfs/dbraw/zinc/96/96/13/555969613.db2.gz PSXGWNLVNHRVOA-UHFFFAOYSA-N 0 2 457.964 5.311 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)cc1 ZINC000015729311 555969931 /nfs/dbraw/zinc/96/99/31/555969931.db2.gz UUNSTBPTULFKNZ-UHFFFAOYSA-N 0 2 469.613 5.136 50 0 JKAALN CC(=O)c1cccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1 ZINC000015858788 556025960 /nfs/dbraw/zinc/02/59/60/556025960.db2.gz ASLBSGIBKFVVGG-UHFFFAOYSA-N 0 2 480.977 5.437 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000015858726 556026005 /nfs/dbraw/zinc/02/60/05/556026005.db2.gz ROYMOKLVOMCHBV-UHFFFAOYSA-N 0 2 492.910 5.863 50 0 JKAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(SC(F)(F)F)cc1 ZINC000023194776 556030639 /nfs/dbraw/zinc/03/06/39/556030639.db2.gz WFEZLDHLGYEQKR-UHFFFAOYSA-N 0 2 458.508 5.413 50 0 JKAALN CCOc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1 ZINC000015861931 556034161 /nfs/dbraw/zinc/03/41/61/556034161.db2.gz BWDWGJOXVZHORX-UHFFFAOYSA-N 0 2 467.572 5.057 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)cc1 ZINC000015861932 556034556 /nfs/dbraw/zinc/03/45/56/556034556.db2.gz IROLCFWSGYPUHG-UHFFFAOYSA-N 0 2 487.990 5.076 50 0 JKAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccccc1Br ZINC000015862071 556034761 /nfs/dbraw/zinc/03/47/61/556034761.db2.gz ZLHHAFDSDOYEND-UHFFFAOYSA-N 0 2 488.388 5.112 50 0 JKAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000015911154 556065190 /nfs/dbraw/zinc/06/51/90/556065190.db2.gz ATANOLNFFDAEAF-UHFFFAOYSA-N 0 2 460.603 6.089 50 0 JKAALN CC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000015945423 556081589 /nfs/dbraw/zinc/08/15/89/556081589.db2.gz NQZWQEZWWZMJIX-ZKANADHPSA-N 0 2 486.229 5.923 50 0 JKAALN Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000015975949 556098200 /nfs/dbraw/zinc/09/82/00/556098200.db2.gz ZCHJXNXFVZASGU-UHFFFAOYSA-N 0 2 469.357 5.011 50 0 JKAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2ccc(Cl)cc2)cc1 ZINC000012728776 556105138 /nfs/dbraw/zinc/10/51/38/556105138.db2.gz JIUHERZBJYWYAA-UHFFFAOYSA-N 0 2 471.991 5.634 50 0 JKAALN CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000016035784 556119587 /nfs/dbraw/zinc/11/95/87/556119587.db2.gz NJDLUIAOOMCSMQ-IAGOWNOFSA-N 0 2 486.615 5.246 50 0 JKAALN Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4C)N=C3c3ccc(Cl)cc3)C2=O)c1 ZINC000016534136 556142510 /nfs/dbraw/zinc/14/25/10/556142510.db2.gz BDGPJENZECUVJY-HAHDFKILSA-N 0 2 498.970 5.608 50 0 JKAALN Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4C)[nH]c3-c3ccc(Cl)cc3)C2=O)c1 ZINC000016534136 556142513 /nfs/dbraw/zinc/14/25/13/556142513.db2.gz BDGPJENZECUVJY-HAHDFKILSA-N 0 2 498.970 5.608 50 0 JKAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1Cl ZINC000016955727 556186894 /nfs/dbraw/zinc/18/68/94/556186894.db2.gz RYYLIVMWYHTQBX-UHFFFAOYSA-N 0 2 468.966 5.453 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000016956533 556187286 /nfs/dbraw/zinc/18/72/86/556187286.db2.gz QCXOABVQUSRGMR-UHFFFAOYSA-N 0 2 494.882 5.726 50 0 JKAALN COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1Cl ZINC000016956595 556187299 /nfs/dbraw/zinc/18/72/99/556187299.db2.gz ARXRFQLXICXIOC-UHFFFAOYSA-N 0 2 484.965 5.153 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)n5c6c(cccc6c4=O)CC5)cc3)sc2c1 ZINC000017162915 556230091 /nfs/dbraw/zinc/23/00/91/556230091.db2.gz QABYHNJFKZZWIS-UHFFFAOYSA-N 0 2 453.523 5.101 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1 ZINC000017206000 556240776 /nfs/dbraw/zinc/24/07/76/556240776.db2.gz YCEHRQURAMXXRR-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1C ZINC000017207604 556241067 /nfs/dbraw/zinc/24/10/67/556241067.db2.gz MHSMWUOMDZNNMJ-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)cc1C ZINC000017207468 556241077 /nfs/dbraw/zinc/24/10/77/556241077.db2.gz SAFXERAORQYIQV-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000017208080 556241483 /nfs/dbraw/zinc/24/14/83/556241483.db2.gz VSTZHSQCNOZXGA-UHFFFAOYSA-N 0 2 490.463 5.081 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000017209585 556241809 /nfs/dbraw/zinc/24/18/09/556241809.db2.gz XITUSTLXWIAMOS-UHFFFAOYSA-N 0 2 492.910 6.155 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)c1 ZINC000017246813 556246918 /nfs/dbraw/zinc/24/69/18/556246918.db2.gz RSTJQDNIQHRWIU-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)cc1C ZINC000017252735 556248217 /nfs/dbraw/zinc/24/82/17/556248217.db2.gz ZNRMDPCNKGERDF-UHFFFAOYSA-N 0 2 473.385 6.098 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1 ZINC000017251636 556248253 /nfs/dbraw/zinc/24/82/53/556248253.db2.gz JTOFCXTTYMDLRP-UHFFFAOYSA-N 0 2 463.321 5.620 50 0 JKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1 ZINC000017282440 556250621 /nfs/dbraw/zinc/25/06/21/556250621.db2.gz IQMCXQXHRSJHGR-VSGBNLITSA-N 0 2 492.623 6.082 50 0 JKAALN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 ZINC000018097525 556286878 /nfs/dbraw/zinc/28/68/78/556286878.db2.gz XTKLUZXLKMVELW-FCEKVYKBSA-N 0 2 460.533 5.713 50 0 JKAALN O=C(Nn1cnc2scc(-c3ccco3)c2c1=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000018152267 556294738 /nfs/dbraw/zinc/29/47/38/556294738.db2.gz LOUVHCSISCTWMU-UHFFFAOYSA-N 0 2 472.309 5.669 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000028156638 556316106 /nfs/dbraw/zinc/31/61/06/556316106.db2.gz JKGLFSNRJCEUTA-DHIUTWEWSA-N 0 2 472.545 5.004 50 0 JKAALN O=C(CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)Nc1ccc(-c2ccccc2)cc1 ZINC000032836317 556507289 /nfs/dbraw/zinc/50/72/89/556507289.db2.gz KWTZREXGLFPFKT-UHFFFAOYSA-N 0 2 497.407 5.873 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008595434 562943777 /nfs/dbraw/zinc/94/37/77/562943777.db2.gz JBIFOYRZGHCSSN-RUZDIDTESA-N 0 2 485.609 6.362 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008595436 562943800 /nfs/dbraw/zinc/94/38/00/562943800.db2.gz JBIFOYRZGHCSSN-VWLOTQADSA-N 0 2 485.609 6.362 50 0 JKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008604570 562946397 /nfs/dbraw/zinc/94/63/97/562946397.db2.gz FFMMLYHKQDPDTP-UHFFFAOYSA-N 0 2 455.479 5.330 50 0 JKAALN O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)Nc1cccc2cccnc21 ZINC000008707628 569594855 /nfs/dbraw/zinc/59/48/55/569594855.db2.gz TXSRTOFVCVONMR-UHFFFAOYSA-N 0 2 486.380 5.524 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000008715785 569596588 /nfs/dbraw/zinc/59/65/88/569596588.db2.gz JOYXSZVFZSTVDN-VWLOTQADSA-N 0 2 471.944 5.965 50 0 JKAALN CC(C)C[NH+](CC(C)C)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962141 569602800 /nfs/dbraw/zinc/60/28/00/569602800.db2.gz RVTDZWIFGFRYJJ-UHFFFAOYSA-N 0 2 473.422 5.611 50 0 JKAALN CC(C)c1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007300 569615459 /nfs/dbraw/zinc/61/54/59/569615459.db2.gz YDKPMOQNYUESHK-UHFFFAOYSA-N 0 2 492.641 5.768 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)c1NC(=O)C1CC1 ZINC000033306592 569622538 /nfs/dbraw/zinc/62/25/38/569622538.db2.gz MFIXJNXIAGBBMD-VQHVLOKHSA-N 0 2 497.520 5.383 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)s2)c1NC(=O)C1CC1 ZINC000033306593 569622600 /nfs/dbraw/zinc/62/26/00/569622600.db2.gz TXCLXKATBHPPFG-VQHVLOKHSA-N 0 2 463.968 5.018 50 0 JKAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)c1 ZINC000064774680 569626906 /nfs/dbraw/zinc/62/69/06/569626906.db2.gz DTOYKMKROFUGJY-UHFFFAOYSA-N 0 2 499.596 5.153 50 0 JKAALN Cc1ccc(Nc2nc(C)cc(Nc3ccc(NS(=O)(=O)c4cccs4)cc3)n2)cc1 ZINC000064802004 569631677 /nfs/dbraw/zinc/63/16/77/569631677.db2.gz SHPJPLQBMYKNBW-UHFFFAOYSA-N 0 2 451.577 5.443 50 0 JKAALN O=C(NC1CCCC1)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059764 569654987 /nfs/dbraw/zinc/65/49/87/569654987.db2.gz CWZDRXNKANVBSU-UHFFFAOYSA-N 0 2 477.995 5.062 50 0 JKAALN CCCCCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059787 569655036 /nfs/dbraw/zinc/65/50/36/569655036.db2.gz VWTMVTXMRWJPSP-UHFFFAOYSA-N 0 2 480.011 5.310 50 0 JKAALN O=C(NC1CCCC1)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074594 569657193 /nfs/dbraw/zinc/65/71/93/569657193.db2.gz YABQMDWUNFKPIP-UHFFFAOYSA-N 0 2 477.995 5.062 50 0 JKAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1Cl ZINC000065098113 569661838 /nfs/dbraw/zinc/66/18/38/569661838.db2.gz RAAXUCRAQOZVAR-UHFFFAOYSA-N 0 2 465.915 5.067 50 0 JKAALN Cc1[nH]c2ccccc2c1C1=C(c2c(=O)n(C)[nH]c2-c2ccccc2)C(=O)N(Cc2ccccc2)C1=O ZINC000034919196 569671972 /nfs/dbraw/zinc/67/19/72/569671972.db2.gz QXTZRWYLAIUOMX-UHFFFAOYSA-N 0 2 488.547 5.062 50 0 JKAALN Cc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C(=O)Nc2noc(-c3ccccc3)n2)cc1 ZINC000072238423 569701059 /nfs/dbraw/zinc/70/10/59/569701059.db2.gz LTCPLBYFUIBGDT-UHFFFAOYSA-N 0 2 488.956 6.757 50 0 JKAALN Cc1cc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)ccc1Br ZINC000035557507 569703285 /nfs/dbraw/zinc/70/32/85/569703285.db2.gz SGPLOTWWWBNSRX-UHFFFAOYSA-N 0 2 468.398 5.327 50 0 JKAALN COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114821 569733788 /nfs/dbraw/zinc/73/37/88/569733788.db2.gz PHZJOEYAYQOVOI-FQEVSTJZSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114821 569733789 /nfs/dbraw/zinc/73/37/89/569733789.db2.gz PHZJOEYAYQOVOI-FQEVSTJZSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCc3ccccc3)cc2)C1 ZINC000097993219 569748698 /nfs/dbraw/zinc/74/86/98/569748698.db2.gz JJWDFMYUDDAENF-JWGURIENSA-N 0 2 450.538 5.888 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCc3ccccc3)cc2)C1 ZINC000097993219 569748699 /nfs/dbraw/zinc/74/86/99/569748699.db2.gz JJWDFMYUDDAENF-JWGURIENSA-N 0 2 450.538 5.888 50 0 JKAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100065338 569752255 /nfs/dbraw/zinc/75/22/55/569752255.db2.gz WMMYQFDQTLOUMA-UHFFFAOYSA-N 0 2 496.567 5.283 50 0 JKAALN CCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 ZINC000100331720 569757607 /nfs/dbraw/zinc/75/76/07/569757607.db2.gz MYJRRJBPKHRPCG-UHFFFAOYSA-N 0 2 498.402 5.646 50 0 JKAALN CCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 ZINC000100537070 569764069 /nfs/dbraw/zinc/76/40/69/569764069.db2.gz URUCWLSECWDDJP-UHFFFAOYSA-N 0 2 453.951 5.536 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(CCC(C)C)c4=O)cc3)sc2c1 ZINC000100658423 569766248 /nfs/dbraw/zinc/76/62/48/569766248.db2.gz GEPBRHAJICOKRB-UHFFFAOYSA-N 0 2 497.620 6.591 50 0 JKAALN CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658131 569766285 /nfs/dbraw/zinc/76/62/85/569766285.db2.gz UWTITABITXKKKR-UHFFFAOYSA-N 0 2 455.539 5.564 50 0 JKAALN Cc1cccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1C ZINC000100721369 569767584 /nfs/dbraw/zinc/76/75/84/569767584.db2.gz PISVECFSJKJLAU-LBNVMWSVSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5cccc6c5n(c4=O)CCC6)cc3)sc2c1 ZINC000100748918 569768715 /nfs/dbraw/zinc/76/87/15/569768715.db2.gz BUUZBFBVVXKTQU-UHFFFAOYSA-N 0 2 467.550 5.491 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000100751417 569768891 /nfs/dbraw/zinc/76/88/91/569768891.db2.gz XLHJIUNOROWIIV-XMMPIXPASA-N 0 2 494.580 5.534 50 0 JKAALN COc1ccc(-c2cc(C(F)F)nc(Nc3nc(-c4cn(C)nc4C)cs3)n2)cc1OC ZINC000036613674 569778117 /nfs/dbraw/zinc/77/81/17/569778117.db2.gz YVETUFBWRLFTQD-UHFFFAOYSA-N 0 2 458.494 5.007 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c(O)[nH]c1=S ZINC000101495232 569800389 /nfs/dbraw/zinc/80/03/89/569800389.db2.gz GEQLCYLTWRTJAS-NRFANRHFSA-N 0 2 481.643 6.168 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=S ZINC000101495232 569800391 /nfs/dbraw/zinc/80/03/91/569800391.db2.gz GEQLCYLTWRTJAS-NRFANRHFSA-N 0 2 481.643 6.168 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1 ZINC000101501400 569800851 /nfs/dbraw/zinc/80/08/51/569800851.db2.gz QHAROOYBAVKWIK-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000101501646 569800891 /nfs/dbraw/zinc/80/08/91/569800891.db2.gz ZKINOBSGCRVPKF-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1C ZINC000101501684 569800960 /nfs/dbraw/zinc/80/09/60/569800960.db2.gz WOAHIHZBXCEBIQ-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1 ZINC000101501843 569801072 /nfs/dbraw/zinc/80/10/72/569801072.db2.gz CLMWSWXWQKOKHW-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1 ZINC000101622816 569801938 /nfs/dbraw/zinc/80/19/38/569801938.db2.gz HKVIDXJVCNBHQS-ILBGXUMGSA-N 0 2 472.495 5.335 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101835839 569805761 /nfs/dbraw/zinc/80/57/61/569805761.db2.gz CVGSMNFQTNSPJE-QHCPKHFHSA-N 0 2 492.004 5.405 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101836001 569805885 /nfs/dbraw/zinc/80/58/85/569805885.db2.gz IGYFNYOSPXPGIJ-DEOSSOPVSA-N 0 2 471.586 5.060 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101836005 569805906 /nfs/dbraw/zinc/80/59/06/569805906.db2.gz IGYFNYOSPXPGIJ-XMMPIXPASA-N 0 2 471.586 5.060 50 0 JKAALN Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484944 569829918 /nfs/dbraw/zinc/82/99/18/569829918.db2.gz WJSVFIOQLBJDCI-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN CCCCC[C@@H](C)Cn1c(SCc2cc(=O)n3nc[nH]c3n2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000102986952 569830530 /nfs/dbraw/zinc/83/05/30/569830530.db2.gz IHTQTYRRKAMRQE-GOSISDBHSA-N 0 2 493.681 5.482 50 0 JKAALN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000137817941 569865377 /nfs/dbraw/zinc/86/53/77/569865377.db2.gz XTKLUZXLKMVELW-JCYYIGJDSA-N 0 2 460.533 5.713 50 0 JKAALN Oc1c(Br)cc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1Br ZINC000245284397 570062470 /nfs/dbraw/zinc/06/24/70/570062470.db2.gz RMZHCZMSGZBOOF-UHFFFAOYSA-N 0 2 473.379 6.323 50 0 JKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1 ZINC000248148200 570075414 /nfs/dbraw/zinc/07/54/14/570075414.db2.gz IQMCXQXHRSJHGR-WLNZHLEZSA-N 0 2 492.623 6.082 50 0 JKAALN O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253402737 570096718 /nfs/dbraw/zinc/09/67/18/570096718.db2.gz GQKVEZZTFOPKCY-MRXNPFEDSA-N 0 2 484.838 5.861 50 0 JKAALN COc1ccccc1[C@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253413234 570098182 /nfs/dbraw/zinc/09/81/82/570098182.db2.gz UERLFXSLDYZDOE-NRFANRHFSA-N 0 2 499.563 5.414 50 0 biogenic JKAALN O=[P@@]([O-])(O)[C@H]([NH2+]CCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593241 570179053 /nfs/dbraw/zinc/17/90/53/570179053.db2.gz WDJPLTCDNFVQOH-QFIPXVFZSA-N 0 2 467.836 5.206 50 0 JKAALN O=[P@]([O-])(O)[C@H]([NH2+]CCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593241 570179055 /nfs/dbraw/zinc/17/90/55/570179055.db2.gz WDJPLTCDNFVQOH-QFIPXVFZSA-N 0 2 467.836 5.206 50 0 JKAALN COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000000601274 252327750 /nfs/dbraw/zinc/32/77/50/252327750.db2.gz GXDALQBWZGODGZ-UHFFFAOYSA-N 0 2 458.581 5.351 50 0 world JKAALN O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000917387 193967968 /nfs/dbraw/zinc/96/79/68/193967968.db2.gz HYBYKRKTBLOQIA-UHFFFAOYSA-N 0 2 463.584 5.105 50 0 JKAALN Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(-c3ccccn3)s2)c2c1CCC2 ZINC000001030320 194005843 /nfs/dbraw/zinc/00/58/43/194005843.db2.gz QSCHQIFGPWNBKN-UHFFFAOYSA-N 0 2 463.584 5.595 50 0 JKAALN CC(C)c1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000001043446 194008485 /nfs/dbraw/zinc/00/84/85/194008485.db2.gz RBHOEAGKAAOPLX-UHFFFAOYSA-N 0 2 451.375 5.892 50 0 JKAALN CCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(Br)cc3)c2)cc1 ZINC000001051902 194010312 /nfs/dbraw/zinc/01/03/12/194010312.db2.gz BQQUJNGMHMPQSL-UHFFFAOYSA-N 0 2 471.376 5.876 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000001088487 194021738 /nfs/dbraw/zinc/02/17/38/194021738.db2.gz ZIQNLBNFOUZYCM-UHFFFAOYSA-N 0 2 458.465 5.501 50 0 JKAALN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(C)c1 ZINC000001130808 194039077 /nfs/dbraw/zinc/03/90/77/194039077.db2.gz BTTNZDOITGDSJP-UHFFFAOYSA-N 0 2 485.414 5.212 50 0 JKAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1 ZINC000001320623 194084047 /nfs/dbraw/zinc/08/40/47/194084047.db2.gz LCNJWZDMKLNDQJ-QHCPKHFHSA-N 0 2 460.744 5.654 50 0 JKAALN CCc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001320616 194084050 /nfs/dbraw/zinc/08/40/50/194084050.db2.gz VZYYJTDWRXALNS-VWLOTQADSA-N 0 2 454.353 5.563 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Br)s2)C1=O ZINC000001320449 194084075 /nfs/dbraw/zinc/08/40/75/194084075.db2.gz BFCNACCSQYNOKI-VWLOTQADSA-N 0 2 498.442 5.950 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccnc2)C1=O 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MKUCQXDKIATBCF-RPWUZVMVSA-N 0 2 468.582 5.173 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491360 524233515 /nfs/dbraw/zinc/23/35/15/524233515.db2.gz RFKWSGVFUOSRTI-FTJBHMTQSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491334 524233585 /nfs/dbraw/zinc/23/35/85/524233585.db2.gz LARZJHOLZGPYDQ-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)sc(C)c1-c1cc(C(F)(F)F)on1 ZINC000033299381 524246205 /nfs/dbraw/zinc/24/62/05/524246205.db2.gz SHOWEYTUKJQGGQ-UHFFFAOYSA-N 0 2 466.890 5.502 50 0 JKAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)sc1C ZINC000046141279 524246240 /nfs/dbraw/zinc/24/62/40/524246240.db2.gz SUPOAQBUCMREOO-UHFFFAOYSA-N 0 2 461.952 5.236 50 0 JKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491298 524520396 /nfs/dbraw/zinc/52/03/96/524520396.db2.gz SZBVYAZTNGMYMI-DQEYMECFSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491294 524520524 /nfs/dbraw/zinc/52/05/24/524520524.db2.gz SZBVYAZTNGMYMI-RPBOFIJWSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491296 524522890 /nfs/dbraw/zinc/52/28/90/524522890.db2.gz SZBVYAZTNGMYMI-JWQCQUIFSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000020491137 524602096 /nfs/dbraw/zinc/60/20/96/524602096.db2.gz SAZGWNLKRXGCIY-ZCYQVOJMSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(-c3cccc(Cl)c3)no2)sc1C ZINC000046141471 524640983 /nfs/dbraw/zinc/64/09/83/524640983.db2.gz MXKFNKXMJNSQOW-UHFFFAOYSA-N 0 2 461.952 5.236 50 0 JKAALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc1Cl ZINC000033306656 524689642 /nfs/dbraw/zinc/68/96/42/524689642.db2.gz XGZZCRYSGSNZPG-RMKNXTFCSA-N 0 2 493.994 5.026 50 0 JKAALN Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484942 525160485 /nfs/dbraw/zinc/16/04/85/525160485.db2.gz WJSVFIOQLBJDCI-ZEQRLZLVSA-N 0 2 486.572 5.312 50 0 JKAALN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccc(F)cc1 ZINC000006143029 525217268 /nfs/dbraw/zinc/21/72/68/525217268.db2.gz BARKHGYUECRPCL-NSHDSACASA-N 0 2 473.378 5.486 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000006142862 525617781 /nfs/dbraw/zinc/61/77/81/525617781.db2.gz VXQGOCYQZDHQLP-UHFFFAOYSA-N 0 2 492.910 6.155 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3s2)cc1 ZINC000013349076 525618281 /nfs/dbraw/zinc/61/82/81/525618281.db2.gz SHRPCUDEJDQIBY-UHFFFAOYSA-N 0 2 474.514 5.328 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000020491046 525792678 /nfs/dbraw/zinc/79/26/78/525792678.db2.gz IHMALRRARAFUIZ-BJKOFHAPSA-N 0 2 468.582 5.173 50 0 JKAALN 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Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4cccc(C)c4C)ccc3s2)cc1 ZINC000013347459 555377593 /nfs/dbraw/zinc/37/75/93/555377593.db2.gz GJOPNIYUYIYVSH-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccccc4C)ccc3s2)cc1 ZINC000013347492 555377607 /nfs/dbraw/zinc/37/76/07/555377607.db2.gz BPVIGQNJUHPFJM-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN CCOc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000013347500 555377632 /nfs/dbraw/zinc/37/76/32/555377632.db2.gz PTCWCDRSUGWQCS-UHFFFAOYSA-N 0 2 482.587 5.448 50 0 JKAALN CCc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000013347517 555377690 /nfs/dbraw/zinc/37/76/90/555377690.db2.gz JGDBHBGJQBBAQL-UHFFFAOYSA-N 0 2 466.588 5.612 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccccc4Cl)cc3s2)cc1 ZINC000013348932 555378534 /nfs/dbraw/zinc/37/85/34/555378534.db2.gz JOTAKKHQCSLUDH-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccccc4F)cc3s2)cc1 ZINC000013349049 555379018 /nfs/dbraw/zinc/37/90/18/555379018.db2.gz KTHHFTSOZHFIIB-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1C ZINC000013349288 555379254 /nfs/dbraw/zinc/37/92/54/555379254.db2.gz PSSPFDZUSZJVTC-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349389 555379574 /nfs/dbraw/zinc/37/95/74/555379574.db2.gz DKAVHZDMFNHBNR-UHFFFAOYSA-N 0 2 488.978 5.403 50 0 JKAALN Cc1cc(C)cc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349376 555379675 /nfs/dbraw/zinc/37/96/75/555379675.db2.gz BRWVBYPXGNKVDF-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN CCc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349401 555379691 /nfs/dbraw/zinc/37/96/91/555379691.db2.gz NRXRAXUEVRFNAI-UHFFFAOYSA-N 0 2 452.561 5.304 50 0 JKAALN Cc1cc(NC(=O)Nc2cccc(Cl)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349484 555379694 /nfs/dbraw/zinc/37/96/94/555379694.db2.gz OSCOGBHGTFNXGT-UHFFFAOYSA-N 0 2 472.979 5.703 50 0 JKAALN COc1cc(NC(=O)Nc2ccc(C)cc2C)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349587 555379829 /nfs/dbraw/zinc/37/98/29/555379829.db2.gz DSHGHAVEKRBQIC-UHFFFAOYSA-N 0 2 482.587 5.367 50 0 JKAALN COc1cc(NC(=O)Nc2cc(C)cc(C)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349583 555379932 /nfs/dbraw/zinc/37/99/32/555379932.db2.gz PJWNACQWCUBAKP-UHFFFAOYSA-N 0 2 482.587 5.367 50 0 JKAALN Cc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1F ZINC000013361392 555387021 /nfs/dbraw/zinc/38/70/21/555387021.db2.gz PRRFGQFQTCPISN-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1C ZINC000013361352 555387023 /nfs/dbraw/zinc/38/70/23/555387023.db2.gz OTYWXLAGGKAJAX-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(Cl)cc2)c(OC)c1 ZINC000009679023 555403270 /nfs/dbraw/zinc/40/32/70/555403270.db2.gz LPUFMTDEMFWHJA-VWLOTQADSA-N 0 2 459.933 5.806 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccccc2F)N1c1ccc(Cl)cc1 ZINC000009678976 555403320 /nfs/dbraw/zinc/40/33/20/555403320.db2.gz DZYJPFFYEUFHCG-JOCHJYFZSA-N 0 2 482.740 6.382 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679030 555403417 /nfs/dbraw/zinc/40/34/17/555403417.db2.gz ZUZNHALOYHLJOV-HSZRJFAPSA-N 0 2 460.331 5.598 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679032 555403434 /nfs/dbraw/zinc/40/34/34/555403434.db2.gz RXGURGWJKXOUKU-XMMPIXPASA-N 0 2 490.357 5.606 50 0 JKAALN CCOc1cc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000009679028 555403533 /nfs/dbraw/zinc/40/35/33/555403533.db2.gz VMPSBQSSPVIIRF-VWLOTQADSA-N 0 2 459.933 5.893 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679047 555403671 /nfs/dbraw/zinc/40/36/71/555403671.db2.gz KWIOGFVMHFUYCN-HSZRJFAPSA-N 0 2 478.321 5.737 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679037 555403688 /nfs/dbraw/zinc/40/36/88/555403688.db2.gz QUMSICBTVUXGOS-HSZRJFAPSA-N 0 2 494.776 6.251 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679045 555403705 /nfs/dbraw/zinc/40/37/05/555403705.db2.gz XACYRCVEHNAHAW-QHCPKHFHSA-N 0 2 494.776 6.251 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679076 555403945 /nfs/dbraw/zinc/40/39/45/555403945.db2.gz PSYWNNWDWLMOMM-XMMPIXPASA-N 0 2 474.358 5.988 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679145 555404154 /nfs/dbraw/zinc/40/41/54/555404154.db2.gz DWLFFWUJQCLBCD-QHCPKHFHSA-N 0 2 478.777 6.551 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679171 555404345 /nfs/dbraw/zinc/40/43/45/555404345.db2.gz UFIDJTWHKISWDR-HSZRJFAPSA-N 0 2 478.777 6.551 50 0 JKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679162 555404375 /nfs/dbraw/zinc/40/43/75/555404375.db2.gz SEQBXTLVTDIBQJ-DEOSSOPVSA-N 0 2 474.358 5.906 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009679232 555404695 /nfs/dbraw/zinc/40/46/95/555404695.db2.gz QPGBHCKDCGZELJ-AREMUKBSSA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000009679216 555404794 /nfs/dbraw/zinc/40/47/94/555404794.db2.gz QGCLAOKCMORLQX-DEOSSOPVSA-N 0 2 457.917 5.657 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000009679215 555404817 /nfs/dbraw/zinc/40/48/17/555404817.db2.gz QGCLAOKCMORLQX-XMMPIXPASA-N 0 2 457.917 5.657 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009679238 555404832 /nfs/dbraw/zinc/40/48/32/555404832.db2.gz MOPBKMVERRHLPD-XMMPIXPASA-N 0 2 492.362 6.310 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000009679197 555404867 /nfs/dbraw/zinc/40/48/67/555404867.db2.gz IPDPKWDUNHWCSI-HSZRJFAPSA-N 0 2 460.331 5.603 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679244 555405253 /nfs/dbraw/zinc/40/52/53/555405253.db2.gz WODULHUPVYTOTF-AREMUKBSSA-N 0 2 483.524 5.108 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2F)cc1 ZINC000009679265 555405407 /nfs/dbraw/zinc/40/54/07/555405407.db2.gz HQUGCOZWUNWSOT-VWLOTQADSA-N 0 2 455.489 5.451 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(OC)c2)cc1 ZINC000009679328 555405810 /nfs/dbraw/zinc/40/58/10/555405810.db2.gz SKGHPHDHJULXPF-AREMUKBSSA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccs2)cc1 ZINC000009679367 555405858 /nfs/dbraw/zinc/40/58/58/555405858.db2.gz NPCSICINJUQWDE-HSZRJFAPSA-N 0 2 459.527 5.073 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2OC)cc1 ZINC000009679323 555405911 /nfs/dbraw/zinc/40/59/11/555405911.db2.gz GQBWHNDDPMPUSY-AREMUKBSSA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009679536 555406191 /nfs/dbraw/zinc/40/61/91/555406191.db2.gz SUIHTGIPJBUETA-VWLOTQADSA-N 0 2 469.541 5.894 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009679540 555406404 /nfs/dbraw/zinc/40/64/04/555406404.db2.gz PJMBXARQUZMIRR-QFIPXVFZSA-N 0 2 482.323 5.903 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2F)cc1 ZINC000009679414 555406469 /nfs/dbraw/zinc/40/64/69/555406469.db2.gz VUAQWXNEXOXEKM-AREMUKBSSA-N 0 2 485.515 5.541 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679589 555406854 /nfs/dbraw/zinc/40/68/54/555406854.db2.gz DEVFDDIWKRNTOL-XMMPIXPASA-N 0 2 489.553 5.169 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccccc4C)nn3cnc1O2 ZINC000013541081 555489269 /nfs/dbraw/zinc/48/92/69/555489269.db2.gz OTYNJGVCRZGSSL-QFIPXVFZSA-N 0 2 460.497 5.473 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013555943 555493706 /nfs/dbraw/zinc/49/37/06/555493706.db2.gz NPAKPRCQPPVMIQ-NRFANRHFSA-N 0 2 496.914 5.523 50 0 JKAALN Cc1nn(-c2ccc(Cl)cc2)c2c1C(c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013555943 555493708 /nfs/dbraw/zinc/49/37/08/555493708.db2.gz NPAKPRCQPPVMIQ-NRFANRHFSA-N 0 2 496.914 5.523 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000013575752 555514644 /nfs/dbraw/zinc/51/46/44/555514644.db2.gz ITLOXLOWQQJSPT-VPUSJEBWSA-N 0 2 499.014 6.327 50 0 JKAALN COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000009858062 555559334 /nfs/dbraw/zinc/55/93/34/555559334.db2.gz MFPORWCONOYBDY-UHFFFAOYSA-N 0 2 454.939 5.145 50 0 JKAALN COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009858045 555559369 /nfs/dbraw/zinc/55/93/69/555559369.db2.gz JXDPPKZMTQCHHG-UHFFFAOYSA-N 0 2 468.966 5.453 50 0 JKAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(F)c3)nc2c1 ZINC000009858113 555559649 /nfs/dbraw/zinc/55/96/49/555559649.db2.gz DKWKUFNOOLLTBN-UHFFFAOYSA-N 0 2 472.929 5.284 50 0 JKAALN Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(C)cc3nc2Nc2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000009858094 555559676 /nfs/dbraw/zinc/55/96/76/555559676.db2.gz JWYBUVGLHWXCHX-UHFFFAOYSA-N 0 2 487.629 5.781 50 0 JKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 ZINC000013739393 555606706 /nfs/dbraw/zinc/60/67/06/555606706.db2.gz GXNNSDSMWWWUDF-FQEVSTJZSA-N 0 2 475.444 5.759 50 0 JKAALN O=C(Nc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1)c1ccco1 ZINC000010060545 555613752 /nfs/dbraw/zinc/61/37/52/555613752.db2.gz PSNPJDVMYWUABA-UHFFFAOYSA-N 0 2 480.112 5.015 50 0 JKAALN CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000014018975 555672067 /nfs/dbraw/zinc/67/20/67/555672067.db2.gz PVVKOTSJKLDFTF-UHFFFAOYSA-N 0 2 483.597 5.233 50 0 JKAALN CCc1c(C)sc2[nH]c(=S)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c12 ZINC000020191569 555692734 /nfs/dbraw/zinc/69/27/34/555692734.db2.gz WWKJVWYMJSQMPH-UHFFFAOYSA-N 0 2 458.612 5.892 50 0 JKAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 ZINC000012112468 555908661 /nfs/dbraw/zinc/90/86/61/555908661.db2.gz KFXDQNGEXDSDIO-UHFFFAOYSA-N 0 2 481.643 5.008 50 0 JKAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 ZINC000012112468 555908663 /nfs/dbraw/zinc/90/86/63/555908663.db2.gz KFXDQNGEXDSDIO-UHFFFAOYSA-N 0 2 481.643 5.008 50 0 JKAALN CCOc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112478 555908867 /nfs/dbraw/zinc/90/88/67/555908867.db2.gz UNUWWEJRNHLQPM-UHFFFAOYSA-N 0 2 493.610 5.039 50 0 JKAALN CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112478 555908870 /nfs/dbraw/zinc/90/88/70/555908870.db2.gz UNUWWEJRNHLQPM-UHFFFAOYSA-N 0 2 493.610 5.039 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cccc(C)c3)[nH]2)cc1 ZINC000012112521 555909090 /nfs/dbraw/zinc/90/90/90/555909090.db2.gz KWCUNXXFJMXPTF-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112521 555909092 /nfs/dbraw/zinc/90/90/92/555909092.db2.gz KWCUNXXFJMXPTF-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(CCC(C)C)c2=O)sc1C(=O)Nc1ccc(Br)cc1 ZINC000015671528 555928603 /nfs/dbraw/zinc/92/86/03/555928603.db2.gz ONMRLGOFTLIUOV-UHFFFAOYSA-N 0 2 463.401 5.255 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000015671498 555928784 /nfs/dbraw/zinc/92/87/84/555928784.db2.gz XTYOVGBFVPIURN-UHFFFAOYSA-N 0 2 472.492 5.513 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000015671498 555928786 /nfs/dbraw/zinc/92/87/86/555928786.db2.gz XTYOVGBFVPIURN-UHFFFAOYSA-N 0 2 472.492 5.513 50 0 JKAALN CC[C@@H](C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1)c1ccccc1 ZINC000015729299 555969657 /nfs/dbraw/zinc/96/96/57/555969657.db2.gz GFWVKLVJIBUDGX-HXUWFJFHSA-N 0 2 465.600 5.538 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)Nc1ccc(C)cc1 ZINC000015858759 556025944 /nfs/dbraw/zinc/02/59/44/556025944.db2.gz ZCPISFYSBXPPPJ-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)Nc1ccc(C)cc1 ZINC000015858759 556025946 /nfs/dbraw/zinc/02/59/46/556025946.db2.gz ZCPISFYSBXPPPJ-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN CCOc1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccccc4Cl)C3=O)nc2C)cc1 ZINC000015858758 556025955 /nfs/dbraw/zinc/02/59/55/556025955.db2.gz PRWXACHSYJZANT-UHFFFAOYSA-N 0 2 482.993 5.546 50 0 JKAALN CCOc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccccc4Cl)c3=O)nc2C)cc1 ZINC000015858758 556025956 /nfs/dbraw/zinc/02/59/56/556025956.db2.gz PRWXACHSYJZANT-UHFFFAOYSA-N 0 2 482.993 5.546 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000015858779 556025995 /nfs/dbraw/zinc/02/59/95/556025995.db2.gz HMAKSOZXZCSUQZ-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN CC(=O)c1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccc(Cl)cc4)C3=O)nc2C)cc1 ZINC000015858753 556026043 /nfs/dbraw/zinc/02/60/43/556026043.db2.gz YDVGQQJQZUDDCQ-UHFFFAOYSA-N 0 2 480.977 5.350 50 0 JKAALN CC(=O)c1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2C)cc1 ZINC000015858753 556026046 /nfs/dbraw/zinc/02/60/46/556026046.db2.gz YDVGQQJQZUDDCQ-UHFFFAOYSA-N 0 2 480.977 5.350 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1C ZINC000015858792 556026322 /nfs/dbraw/zinc/02/63/22/556026322.db2.gz VHJRMXIWCLGUIM-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN CC[C@@H](C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccccc1 ZINC000015862085 556035197 /nfs/dbraw/zinc/03/51/97/556035197.db2.gz YBHMOOLIEPTLCD-LJQANCHMSA-N 0 2 451.573 5.229 50 0 JKAALN CCOc1ccccc1C(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000015862133 556035236 /nfs/dbraw/zinc/03/52/36/556035236.db2.gz ZOWBSGLHCBETHZ-UHFFFAOYSA-N 0 2 467.572 5.057 50 0 JKAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1Cl ZINC000012556948 556043801 /nfs/dbraw/zinc/04/38/01/556043801.db2.gz XKEMHYRFJPJCKJ-UHFFFAOYSA-N 0 2 472.929 5.284 50 0 JKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000015911196 556065090 /nfs/dbraw/zinc/06/50/90/556065090.db2.gz DPPCAEZUNITNNJ-UHFFFAOYSA-N 0 2 474.630 6.397 50 0 JKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(Cl)c1C ZINC000015911185 556065116 /nfs/dbraw/zinc/06/51/16/556065116.db2.gz KFPVMSWTGHFQBW-UHFFFAOYSA-N 0 2 456.930 5.584 50 0 JKAALN Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000015911134 556065218 /nfs/dbraw/zinc/06/52/18/556065218.db2.gz LHGGSSPULAQEKJ-UHFFFAOYSA-N 0 2 460.603 6.089 50 0 JKAALN CC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000015945419 556081518 /nfs/dbraw/zinc/08/15/18/556081518.db2.gz NQZWQEZWWZMJIX-PWJLMRLQSA-N 0 2 486.229 5.923 50 0 JKAALN Cc1ccccc1CN1C(=O)NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C1=O ZINC000016534146 556142402 /nfs/dbraw/zinc/14/24/02/556142402.db2.gz PTHPPVWYPATFII-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN Cc1ccccc1CN1C(=O)NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C1=O ZINC000016534146 556142405 /nfs/dbraw/zinc/14/24/05/556142405.db2.gz PTHPPVWYPATFII-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000025783998 556235675 /nfs/dbraw/zinc/23/56/75/556235675.db2.gz OYXZPXVCRAAKCM-SANMLTNESA-N 0 2 497.595 5.244 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cc1C ZINC000017206666 556240735 /nfs/dbraw/zinc/24/07/35/556240735.db2.gz SKLXEQVBSYTQBH-UHFFFAOYSA-N 0 2 456.930 5.584 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 ZINC000017207661 556241117 /nfs/dbraw/zinc/24/11/17/556241117.db2.gz YMWYGDGUDKSCLO-UHFFFAOYSA-N 0 2 479.776 6.134 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000017247708 556247147 /nfs/dbraw/zinc/24/71/47/556247147.db2.gz DOXDLNYOAHKDPF-UHFFFAOYSA-N 0 2 462.428 5.332 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000028156648 556315981 /nfs/dbraw/zinc/31/59/81/556315981.db2.gz JKGLFSNRJCEUTA-GOTSBHOMSA-N 0 2 472.545 5.004 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000028156641 556316139 /nfs/dbraw/zinc/31/61/39/556316139.db2.gz JKGLFSNRJCEUTA-PKTZIBPZSA-N 0 2 472.545 5.004 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(C(C)C)cc4)o3)cc2)no1 ZINC000028226170 556325747 /nfs/dbraw/zinc/32/57/47/556325747.db2.gz QUTZQZBEKZUMTH-UHFFFAOYSA-N 0 2 495.557 5.332 50 0 JKAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 ZINC000030580903 556367445 /nfs/dbraw/zinc/36/74/45/556367445.db2.gz FFGUPLMHHBVKJG-UHFFFAOYSA-N 0 2 495.782 5.164 50 0 JKAALN COc1ccc([C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)C2CC2)cc1 ZINC000031258270 556395104 /nfs/dbraw/zinc/39/51/04/556395104.db2.gz XULFIYODUWFSDO-RUZDIDTESA-N 0 2 485.609 5.191 50 0 JKAALN O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000032093170 556414741 /nfs/dbraw/zinc/41/47/41/556414741.db2.gz SUTFQUJUVUQIOR-FQEVSTJZSA-N 0 2 497.220 5.181 50 0 JKAALN O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032097057 556416006 /nfs/dbraw/zinc/41/60/06/556416006.db2.gz GTSYJIAHQRZTJC-SANMLTNESA-N 0 2 498.608 5.305 50 0 JKAALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)[nH]c2=O)cc1 ZINC000032724062 556476119 /nfs/dbraw/zinc/47/61/19/556476119.db2.gz WTPQZZIKZPSQLT-UHFFFAOYSA-N 0 2 492.523 5.095 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008595432 562943849 /nfs/dbraw/zinc/94/38/49/562943849.db2.gz KEFIZCPJCNWBHF-RUZDIDTESA-N 0 2 471.582 6.188 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000008595449 562943889 /nfs/dbraw/zinc/94/38/89/562943889.db2.gz XJPSEKVZHWXAJM-DEOSSOPVSA-N 0 2 473.554 5.463 50 0 aggregator JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008595546 562943902 /nfs/dbraw/zinc/94/39/02/562943902.db2.gz ACBPSPLHLGJIET-HSZRJFAPSA-N 0 2 476.330 5.303 50 0 aggregator JKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008595548 562943934 /nfs/dbraw/zinc/94/39/34/562943934.db2.gz ACBPSPLHLGJIET-QHCPKHFHSA-N 0 2 476.330 5.303 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000008595647 562944005 /nfs/dbraw/zinc/94/40/05/562944005.db2.gz NCYZGJXGIQSDEZ-VWLOTQADSA-N 0 2 455.489 5.451 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008595614 562944012 /nfs/dbraw/zinc/94/40/12/562944012.db2.gz JMRPUDYJFCIUCJ-MHZLTWQESA-N 0 2 465.553 6.127 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000008595656 562944035 /nfs/dbraw/zinc/94/40/35/562944035.db2.gz XLTSXRYHJRRBHI-VWLOTQADSA-N 0 2 453.498 5.017 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccc(OC)c2)cc1 ZINC000008595846 562944206 /nfs/dbraw/zinc/94/42/06/562944206.db2.gz IPJFMMUNGFVXQN-QHCPKHFHSA-N 0 2 459.527 5.073 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008606340 562946743 /nfs/dbraw/zinc/94/67/43/562946743.db2.gz JMRPUDYJFCIUCJ-HHHXNRCGSA-N 0 2 465.553 6.127 50 0 JKAALN COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000008606741 562946822 /nfs/dbraw/zinc/94/68/22/562946822.db2.gz RHUFWTKSCLMTER-UHFFFAOYSA-N 0 2 454.939 5.145 50 0 JKAALN O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000008686814 562952982 /nfs/dbraw/zinc/95/29/82/562952982.db2.gz DRIXOSNRVOTWBM-UHFFFAOYSA-N 0 2 483.014 6.045 50 0 aggregator JKAALN CCCc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1 ZINC000033007432 569615401 /nfs/dbraw/zinc/61/54/01/569615401.db2.gz RUMOPJNBQZQUBW-UHFFFAOYSA-N 0 2 492.641 5.597 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033007259 569615448 /nfs/dbraw/zinc/61/54/48/569615448.db2.gz CCSCDNZBWXWJEZ-UHFFFAOYSA-N 0 2 478.614 5.262 50 0 JKAALN CCCCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063472 569656559 /nfs/dbraw/zinc/65/65/59/569656559.db2.gz JSVDHLAEIYFHQY-UHFFFAOYSA-N 0 2 480.011 5.310 50 0 JKAALN O=C(NC1CCCC1)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063471 569656642 /nfs/dbraw/zinc/65/66/42/569656642.db2.gz RKENZJUEAXNKSD-UHFFFAOYSA-N 0 2 477.995 5.062 50 0 JKAALN O=S(=O)(Nc1ccc(Cl)cc1)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097962 569661655 /nfs/dbraw/zinc/66/16/55/569661655.db2.gz BQZZGKCNTJARNM-UHFFFAOYSA-N 0 2 452.344 5.573 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117117 569667005 /nfs/dbraw/zinc/66/70/05/569667005.db2.gz RGFGJSDUKNAIJU-UHFFFAOYSA-N 0 2 475.661 5.224 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)sc1C(=O)N1CCCCC1 ZINC000065117067 569667009 /nfs/dbraw/zinc/66/70/09/569667009.db2.gz BIGDUANOFHJPKI-UHFFFAOYSA-N 0 2 482.052 5.260 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117149 569667059 /nfs/dbraw/zinc/66/70/59/569667059.db2.gz NIPPONKTPGWKLN-UHFFFAOYSA-N 0 2 479.624 5.054 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C)c3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117084 569667080 /nfs/dbraw/zinc/66/70/80/569667080.db2.gz UNMPAFJXBXYLRN-UHFFFAOYSA-N 0 2 475.661 5.224 50 0 JKAALN CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C(c2c(C)[nH]c3ccccc32)C(=O)N(c2ccccc2)C1=O ZINC000034919188 569672024 /nfs/dbraw/zinc/67/20/24/569672024.db2.gz BHXLEEIRGUSKEU-UHFFFAOYSA-N 0 2 488.547 5.414 50 0 JKAALN COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114820 569733903 /nfs/dbraw/zinc/73/39/03/569733903.db2.gz PHZJOEYAYQOVOI-HXUWFJFHSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114820 569733905 /nfs/dbraw/zinc/73/39/05/569733905.db2.gz PHZJOEYAYQOVOI-HXUWFJFHSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115159 569734217 /nfs/dbraw/zinc/73/42/17/569734217.db2.gz BTPYOHFZTIODJL-JOCHJYFZSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115160 569734322 /nfs/dbraw/zinc/73/43/22/569734322.db2.gz BTPYOHFZTIODJL-QFIPXVFZSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115351 569734416 /nfs/dbraw/zinc/73/44/16/569734416.db2.gz FZBPITLPJSNAHH-IBGZPJMESA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115351 569734417 /nfs/dbraw/zinc/73/44/17/569734417.db2.gz FZBPITLPJSNAHH-IBGZPJMESA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116352 569735352 /nfs/dbraw/zinc/73/53/52/569735352.db2.gz JNOXWRXGIWZDCM-QHCPKHFHSA-N 0 2 496.515 5.728 50 0 biogenic JKAALN COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118168 569736057 /nfs/dbraw/zinc/73/60/57/569736057.db2.gz SEXWTSNMPINUOU-KRWDZBQOSA-N 0 2 482.435 5.168 50 0 JKAALN COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118168 569736058 /nfs/dbraw/zinc/73/60/58/569736058.db2.gz SEXWTSNMPINUOU-KRWDZBQOSA-N 0 2 482.435 5.168 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)cc1 ZINC000100028618 569751457 /nfs/dbraw/zinc/75/14/57/569751457.db2.gz UCTIUJOLDIUMTK-UHFFFAOYSA-N 0 2 479.584 5.332 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1 ZINC000100503550 569762925 /nfs/dbraw/zinc/76/29/25/569762925.db2.gz MHQATLOBZQMIKT-VPUSJEBWSA-N 0 2 480.568 5.380 50 0 JKAALN CCCCSc1nnc2c(n1)O[C@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100524992 569763669 /nfs/dbraw/zinc/76/36/69/569763669.db2.gz CXINGIIRSSPNSH-OAQYLSRUSA-N 0 2 460.563 5.134 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5cccc6c5n(c4=O)CC6)cc3)sc2c1 ZINC000100663024 569766283 /nfs/dbraw/zinc/76/62/83/569766283.db2.gz LQJSEKPNBQKHPW-UHFFFAOYSA-N 0 2 453.523 5.101 50 0 JKAALN CCCCCCOc1ccc(NC(=O)c2c(O)c3ccccc3n(CCCCC)c2=O)cc1 ZINC000100702649 569767219 /nfs/dbraw/zinc/76/72/19/569767219.db2.gz ZCTSPCINJSAAOA-UHFFFAOYSA-N 0 2 450.579 6.109 50 0 JKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(CC(C)C)c4=O)cc3)sc2c1 ZINC000100732569 569768163 /nfs/dbraw/zinc/76/81/63/569768163.db2.gz FWRVYUKEKYHWNG-UHFFFAOYSA-N 0 2 483.593 6.201 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000100865761 569772848 /nfs/dbraw/zinc/77/28/48/569772848.db2.gz PGBFXJODYDVMSP-QFIPXVFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000100950190 569777766 /nfs/dbraw/zinc/77/77/66/569777766.db2.gz KRKNSQVJAJITBJ-ZEQRLZLVSA-N 0 2 470.960 5.501 50 0 JKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccc(O)cc1 ZINC000100956366 569777875 /nfs/dbraw/zinc/77/78/75/569777875.db2.gz NLOMYDBWAXDNKV-UHFFFAOYSA-N 0 2 488.494 5.250 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1O ZINC000100971412 569778080 /nfs/dbraw/zinc/77/80/80/569778080.db2.gz IILMZXXOUJZTBM-MHZLTWQESA-N 0 2 480.568 5.176 50 0 JKAALN CCn1cc(-c2csc(Nc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)F)n3)n2)c(C)n1 ZINC000036614107 569778194 /nfs/dbraw/zinc/77/81/94/569778194.db2.gz ZTCRIEOJJXOYPX-UHFFFAOYSA-N 0 2 472.521 5.490 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101017670 569779569 /nfs/dbraw/zinc/77/95/69/569779569.db2.gz HSQOUQCFHLDRPX-JOCHJYFZSA-N 0 2 477.977 5.097 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(O)[nH]c1=S ZINC000101494670 569799889 /nfs/dbraw/zinc/79/98/89/569799889.db2.gz ZHMFZOBIERSYFX-NRFANRHFSA-N 0 2 481.643 6.168 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=S ZINC000101494670 569799890 /nfs/dbraw/zinc/79/98/90/569799890.db2.gz ZHMFZOBIERSYFX-NRFANRHFSA-N 0 2 481.643 6.168 50 0 JKAALN CCN(CC)c1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494746 569800094 /nfs/dbraw/zinc/80/00/94/569800094.db2.gz CNXYDAYSUUFJSP-FQEVSTJZSA-N 0 2 466.632 5.353 50 0 JKAALN CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101494746 569800095 /nfs/dbraw/zinc/80/00/95/569800095.db2.gz CNXYDAYSUUFJSP-FQEVSTJZSA-N 0 2 466.632 5.353 50 0 JKAALN CC(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494867 569800123 /nfs/dbraw/zinc/80/01/23/569800123.db2.gz FKYYRRWOTBVZIC-VWLOTQADSA-N 0 2 497.620 5.772 50 0 JKAALN CC(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=Nc3ccccc3S2)cc1 ZINC000101494867 569800124 /nfs/dbraw/zinc/80/01/24/569800124.db2.gz FKYYRRWOTBVZIC-VWLOTQADSA-N 0 2 497.620 5.772 50 0 JKAALN CCN(CC)c1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494748 569800170 /nfs/dbraw/zinc/80/01/70/569800170.db2.gz CNXYDAYSUUFJSP-HXUWFJFHSA-N 0 2 466.632 5.353 50 0 JKAALN CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101494748 569800171 /nfs/dbraw/zinc/80/01/71/569800171.db2.gz CNXYDAYSUUFJSP-HXUWFJFHSA-N 0 2 466.632 5.353 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101495299 569800277 /nfs/dbraw/zinc/80/02/77/569800277.db2.gz ASRHSALUORRANN-HXUWFJFHSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101495299 569800278 /nfs/dbraw/zinc/80/02/78/569800278.db2.gz ASRHSALUORRANN-HXUWFJFHSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c1=O ZINC000101495514 569800510 /nfs/dbraw/zinc/80/05/10/569800510.db2.gz QNFJUOFRYXVTCX-JOCHJYFZSA-N 0 2 463.603 5.524 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=O ZINC000101495514 569800512 /nfs/dbraw/zinc/80/05/12/569800512.db2.gz QNFJUOFRYXVTCX-JOCHJYFZSA-N 0 2 463.603 5.524 50 0 JKAALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1C ZINC000038188784 569800704 /nfs/dbraw/zinc/80/07/04/569800704.db2.gz IJJJGWCYBWHYOW-PCLIKHOPSA-N 0 2 469.585 5.350 50 0 JKAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101495591 569800777 /nfs/dbraw/zinc/80/07/77/569800777.db2.gz ISOVKPAUUCTNAS-IBGZPJMESA-N 0 2 455.967 5.054 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101495591 569800778 /nfs/dbraw/zinc/80/07/78/569800778.db2.gz ISOVKPAUUCTNAS-IBGZPJMESA-N 0 2 455.967 5.054 50 0 JKAALN CCc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(F)cc4)cs3)c2=O)cc1 ZINC000101501693 569800965 /nfs/dbraw/zinc/80/09/65/569800965.db2.gz HLSZVKRGRKNOKA-UHFFFAOYSA-N 0 2 450.539 5.283 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101501718 569801019 /nfs/dbraw/zinc/80/10/19/569801019.db2.gz FXELMZXEGHCHRN-UHFFFAOYSA-N 0 2 490.482 5.739 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O ZINC000101501746 569801044 /nfs/dbraw/zinc/80/10/44/569801044.db2.gz PAHUMCIXEODKMB-UHFFFAOYSA-N 0 2 482.993 5.552 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@H](c3ccccc3Cl)C2)cc1 ZINC000101524281 569801243 /nfs/dbraw/zinc/80/12/43/569801243.db2.gz QWPSCIZLZZVNBW-QHCPKHFHSA-N 0 2 492.004 5.405 50 0 JKAALN CCOc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766625 569804673 /nfs/dbraw/zinc/80/46/73/569804673.db2.gz ULVMHXOPLCCPPB-QHCPKHFHSA-N 0 2 491.613 5.504 50 0 JKAALN CCOc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766625 569804674 /nfs/dbraw/zinc/80/46/74/569804674.db2.gz ULVMHXOPLCCPPB-QHCPKHFHSA-N 0 2 491.613 5.504 50 0 JKAALN CN(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766634 569804681 /nfs/dbraw/zinc/80/46/81/569804681.db2.gz GCPQFBVECBSTMH-QHCPKHFHSA-N 0 2 490.629 5.171 50 0 JKAALN CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766634 569804682 /nfs/dbraw/zinc/80/46/82/569804682.db2.gz GCPQFBVECBSTMH-QHCPKHFHSA-N 0 2 490.629 5.171 50 0 JKAALN CC(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766650 569804691 /nfs/dbraw/zinc/80/46/91/569804691.db2.gz QNGUMYWJPUCYBV-XMMPIXPASA-N 0 2 489.641 6.229 50 0 JKAALN CC(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766650 569804692 /nfs/dbraw/zinc/80/46/92/569804692.db2.gz QNGUMYWJPUCYBV-XMMPIXPASA-N 0 2 489.641 6.229 50 0 JKAALN CCOc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)=Nc2ccccc2S1 ZINC000101766664 569804849 /nfs/dbraw/zinc/80/48/49/569804849.db2.gz MNBPFPXTEPNHPA-HSZRJFAPSA-N 0 2 491.613 5.504 50 0 JKAALN CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)=Nc2ccccc2S1 ZINC000101766664 569804850 /nfs/dbraw/zinc/80/48/50/569804850.db2.gz MNBPFPXTEPNHPA-HSZRJFAPSA-N 0 2 491.613 5.504 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)Nc1ccccc1F ZINC000101832581 569805706 /nfs/dbraw/zinc/80/57/06/569805706.db2.gz ISYNJGJCZUYGKU-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)Nc1ccccc1F ZINC000101832581 569805707 /nfs/dbraw/zinc/80/57/07/569805707.db2.gz ISYNJGJCZUYGKU-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc5ccccc5c4)nn32)cc1 ZINC000101835650 569805765 /nfs/dbraw/zinc/80/57/65/569805765.db2.gz CASFBAFOCMGLMH-AREMUKBSSA-N 0 2 493.592 5.597 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@H](c3ccccc3Cl)C2)cc1 ZINC000101837058 569806110 /nfs/dbraw/zinc/80/61/10/569806110.db2.gz CXXBISZKGZXTCQ-QFIPXVFZSA-N 0 2 477.977 5.097 50 0 JKAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@@H](c3c(F)cccc3Cl)C2)cc1 ZINC000101837577 569806234 /nfs/dbraw/zinc/80/62/34/569806234.db2.gz LDWRYPDYKSFDPD-OAQYLSRUSA-N 0 2 495.967 5.236 50 0 JKAALN Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)c(C)c1 ZINC000102707708 569816841 /nfs/dbraw/zinc/81/68/41/569816841.db2.gz WHEUFGRVKOTSBF-RZDMPUFOSA-N 0 2 462.549 5.816 50 0 JKAALN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000102767991 569823334 /nfs/dbraw/zinc/82/33/34/569823334.db2.gz XTKLUZXLKMVELW-UPRLRBBYSA-N 0 2 460.533 5.713 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 ZINC000106947439 569855940 /nfs/dbraw/zinc/85/59/40/569855940.db2.gz RPGQPWPKHXVZDL-ZIAGYGMSSA-N 0 2 491.534 5.892 50 0 JKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1-c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 ZINC000215764343 569877752 /nfs/dbraw/zinc/87/77/52/569877752.db2.gz PFGJWGVERXBGKU-OAQYLSRUSA-N 0 2 473.330 5.063 50 0 JKAALN Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@H]3C2=O)c(C)c1 ZINC000239432747 570052118 /nfs/dbraw/zinc/05/21/18/570052118.db2.gz WHEUFGRVKOTSBF-BIYCFNCWSA-N 0 2 462.549 5.816 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000248027148 570073016 /nfs/dbraw/zinc/07/30/16/570073016.db2.gz KRKNSQVJAJITBJ-LNWKWYTESA-N 0 2 470.960 5.501 50 0 JKAALN O=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)C(=NNc2ccccc2)C1=O ZINC000252426833 570080119 /nfs/dbraw/zinc/08/01/19/570080119.db2.gz NLHFWBFTWSEJRC-UHFFFAOYSA-N 0 2 452.301 5.240 50 0 JKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O2 ZINC000253394645 570095906 /nfs/dbraw/zinc/09/59/06/570095906.db2.gz AEYVMHRVPBMAPX-JOCHJYFZSA-N 0 2 451.478 5.038 50 0 JKAALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c(OC)c1 ZINC000253412484 570097990 /nfs/dbraw/zinc/09/79/90/570097990.db2.gz RDPNSBJNNTYUMS-KRWDZBQOSA-N 0 2 478.884 5.277 50 0 biogenic JKAALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC ZINC000253413781 570098325 /nfs/dbraw/zinc/09/83/25/570098325.db2.gz VQKIVQJEIITPIO-INIZCTEOSA-N 0 2 478.884 5.277 50 0 biogenic JKAALN O=C1C[C@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000263588184 570172426 /nfs/dbraw/zinc/17/24/26/570172426.db2.gz QDIVASKULICKTG-CQSZACIVSA-N 0 2 454.265 5.308 50 0 JKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(C)c3c2CCC3)cc1Cl ZINC000001030099 194005827 /nfs/dbraw/zinc/00/58/27/194005827.db2.gz YUOZBEMWCDBUKT-UHFFFAOYSA-N 0 2 471.966 5.084 50 0 JKAALN CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000001047143 194008920 /nfs/dbraw/zinc/00/89/20/194008920.db2.gz XBWXNKMPLIKNJW-UHFFFAOYSA-N 0 2 467.465 5.560 50 0 JKAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000001139728 194044205 /nfs/dbraw/zinc/04/42/05/194044205.db2.gz SPVTZEVKYRWLRU-ZDLGFXPLSA-N 0 2 483.307 5.785 50 0 JKAALN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccccc1 ZINC000001206567 194070044 /nfs/dbraw/zinc/07/00/44/194070044.db2.gz SCOHBOHZAPDQLF-JYRVWZFOSA-N 0 2 455.127 5.158 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccccn2)C1=O ZINC000001320459 194083989 /nfs/dbraw/zinc/08/39/89/194083989.db2.gz CEIOKSURLALVSR-SANMLTNESA-N 0 2 493.401 5.283 50 0 JKAALN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccccn2)C1=O ZINC000001320460 194083996 /nfs/dbraw/zinc/08/39/96/194083996.db2.gz CEIOKSURLALVSR-AREMUKBSSA-N 0 2 493.401 5.283 50 0 JKAALN Cc1ccc(C)c(CN2c3ccccc3[C@](O)(CC(=O)c3ccc(Cl)cc3Cl)C2=O)c1 ZINC000001320446 194084053 /nfs/dbraw/zinc/08/40/53/194084053.db2.gz UMHZLAMFSYZZOV-RUZDIDTESA-N 0 2 454.353 5.618 50 0 JKAALN CCc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001320615 194084115 /nfs/dbraw/zinc/08/41/15/194084115.db2.gz VZYYJTDWRXALNS-RUZDIDTESA-N 0 2 454.353 5.563 50 0 JKAALN COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1OC ZINC000001322479 194085208 /nfs/dbraw/zinc/08/52/08/194085208.db2.gz WASSXOUWQINIMJ-UHFFFAOYSA-N 0 2 450.874 5.658 50 0 biogenic JKAALN Cc1ccccc1Cn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000001391883 194114292 /nfs/dbraw/zinc/11/42/92/194114292.db2.gz HJRPBGHDDSMEHY-UHFFFAOYSA-N 0 2 461.631 6.108 50 0 JKAALN Cc1ccccc1Cn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000001391873 194114409 /nfs/dbraw/zinc/11/44/09/194114409.db2.gz SWXCHUBWFWHCBK-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 ZINC000001401242 194114959 /nfs/dbraw/zinc/11/49/59/194114959.db2.gz ZKZJSURLJGPKRL-UHFFFAOYSA-N 0 2 467.321 5.860 50 0 JKAALN CC(C)OC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001438281 194120431 /nfs/dbraw/zinc/12/04/31/194120431.db2.gz PDVXJZLGWXUODT-UHFFFAOYSA-N 0 2 496.976 5.393 50 0 JKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCCC[C@@H]4C)cc3)c(=O)c2cc1OCC ZINC000003010230 194203635 /nfs/dbraw/zinc/20/36/35/194203635.db2.gz QSZALDLUHGOTMI-LAUBAEHRSA-N 0 2 495.645 5.213 50 0 JKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@H]4CCCC[C@@H]4C)cc3)c(=O)c2cc1OCC ZINC000003010228 194203656 /nfs/dbraw/zinc/20/36/56/194203656.db2.gz QSZALDLUHGOTMI-UWJYYQICSA-N 0 2 495.645 5.213 50 0 JKAALN CC(=O)c1ccc(NC(=S)Oc2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 ZINC000003088362 194224522 /nfs/dbraw/zinc/22/45/22/194224522.db2.gz VEQHCOJJNKYIOO-UHFFFAOYSA-N 0 2 469.360 5.680 50 0 JKAALN O=C(Nc1ccc2ccccc2c1)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000003088983 194224612 /nfs/dbraw/zinc/22/46/12/194224612.db2.gz BDYZUMWFJOLBAA-UHFFFAOYSA-N 0 2 477.383 6.630 50 0 JKAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccn1-c1ncc(C(F)(F)F)cc1Cl ZINC000003128164 194229052 /nfs/dbraw/zinc/22/90/52/194229052.db2.gz WCYYMAWCZXVQSW-UHFFFAOYSA-N 0 2 469.794 5.364 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2OC(F)F)cc1 ZINC000003169302 194233235 /nfs/dbraw/zinc/23/32/35/194233235.db2.gz YTBFNHLMERFUMW-UHFFFAOYSA-N 0 2 456.474 5.084 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(C)ccc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 ZINC000003236543 194247297 /nfs/dbraw/zinc/24/72/97/194247297.db2.gz YUDNNOKITNIOON-UHFFFAOYSA-N 0 2 499.032 5.908 50 0 JKAALN O=C(CCCSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003291807 194267676 /nfs/dbraw/zinc/26/76/76/194267676.db2.gz SGOBRILHHSECFG-UHFFFAOYSA-N 0 2 490.657 5.065 50 0 JKAALN Cc1ccc(F)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000003325263 194282698 /nfs/dbraw/zinc/28/26/98/194282698.db2.gz RMAFLEQNHOIJDH-UHFFFAOYSA-N 0 2 469.357 5.011 50 0 JKAALN CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccccc2F)cc1 ZINC000003326398 194283428 /nfs/dbraw/zinc/28/34/28/194283428.db2.gz YUNUDDSSFJANLM-UHFFFAOYSA-N 0 2 455.429 5.836 50 0 JKAALN O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000003486877 194332355 /nfs/dbraw/zinc/33/23/55/194332355.db2.gz ZBKDVNCWVURQKY-UHFFFAOYSA-N 0 2 487.400 5.717 50 0 JKAALN S=c1[nH]nc(CCCCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000003620577 194341837 /nfs/dbraw/zinc/34/18/37/194341837.db2.gz FDYAQTZPDDVWDT-UHFFFAOYSA-N 0 2 477.446 6.045 50 0 JKAALN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc1C2 ZINC000003651683 194350097 /nfs/dbraw/zinc/35/00/97/194350097.db2.gz FNLRKBJYLSZOJE-UHFFFAOYSA-N 0 2 457.393 6.035 50 0 JKAALN CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc31)c1ccccc21 ZINC000003656727 194353486 /nfs/dbraw/zinc/35/34/86/194353486.db2.gz UIBVVPRILZVPAT-UHFFFAOYSA-N 0 2 488.565 6.200 50 0 JKAALN CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000004647352 194393122 /nfs/dbraw/zinc/39/31/22/194393122.db2.gz RNHALBZMXDEODU-INIZCTEOSA-N 0 2 450.539 5.827 50 0 JKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 ZINC000009680327 194887526 /nfs/dbraw/zinc/88/75/26/194887526.db2.gz GXPVXZXOLRVVKU-NRFANRHFSA-N 0 2 481.624 5.416 50 0 JKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1 ZINC000009891864 195015437 /nfs/dbraw/zinc/01/54/37/195015437.db2.gz GWJLNYQQNPKIHE-UHFFFAOYSA-N 0 2 482.964 5.075 50 0 JKAALN COc1cccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccccc1Cl ZINC000009892664 195016668 /nfs/dbraw/zinc/01/66/68/195016668.db2.gz CZDNVJYTFVYQJZ-UHFFFAOYSA-N 0 2 482.964 5.075 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)ccc1N1CCOCC1 ZINC000009907711 195018331 /nfs/dbraw/zinc/01/83/31/195018331.db2.gz SFTRGXQSRGFAJO-UHFFFAOYSA-N 0 2 487.383 5.719 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)ccc4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020850206 195230888 /nfs/dbraw/zinc/23/08/88/195230888.db2.gz SNIIRZCTXCHKRR-CLJLJLNGSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020849962 195230895 /nfs/dbraw/zinc/23/08/95/195230895.db2.gz FVTITBKFPBYJAD-UIOOFZCWSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903835 195243789 /nfs/dbraw/zinc/24/37/89/195243789.db2.gz FUGNYFJVUPQXCC-UNMCSNQZSA-N 0 2 474.611 5.234 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020903659 195243798 /nfs/dbraw/zinc/24/37/98/195243798.db2.gz FUFRCZQMPBCVDK-GOTSBHOMSA-N 0 2 490.535 5.143 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c(C)c1 ZINC000020903902 195244247 /nfs/dbraw/zinc/24/42/47/195244247.db2.gz JOBWVSIHHMSWIT-FYYLOGMGSA-N 0 2 488.638 5.543 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903919 195244350 /nfs/dbraw/zinc/24/43/50/195244350.db2.gz JYBBSGQVXULRSY-FPOVZHCZSA-N 0 2 496.564 5.204 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020855033 195231994 /nfs/dbraw/zinc/23/19/94/195231994.db2.gz FKKWGWQPQCFXPN-HSZRJFAPSA-N 0 2 475.346 5.383 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020855080 195232015 /nfs/dbraw/zinc/23/20/15/195232015.db2.gz XBZMTYQWZQGTHI-MUUNZHRXSA-N 0 2 495.579 6.135 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020855029 195232082 /nfs/dbraw/zinc/23/20/82/195232082.db2.gz FKKWGWQPQCFXPN-QHCPKHFHSA-N 0 2 475.346 5.383 50 0 JKAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)on1 ZINC000020994774 195263488 /nfs/dbraw/zinc/26/34/88/195263488.db2.gz YKEHUWVPKGJBBC-UHFFFAOYSA-N 0 2 480.873 5.053 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)C/C2=C/c1ccccc1OC(F)F ZINC000096399860 130077122 /nfs/dbraw/zinc/07/71/22/130077122.db2.gz XFNKRZPCBRZYOL-ZHZULCJRSA-N 0 2 472.491 6.091 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)C/C2=C/c1ccccc1OC(F)F ZINC000096399860 130077124 /nfs/dbraw/zinc/07/71/24/130077124.db2.gz XFNKRZPCBRZYOL-ZHZULCJRSA-N 0 2 472.491 6.091 50 0 JKAALN CC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010888 518385232 /nfs/dbraw/zinc/38/52/32/518385232.db2.gz BTZCRWOXMFFWAH-UHFFFAOYSA-N 0 2 482.602 5.378 50 0 JKAALN CC(=O)c1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010972 518446030 /nfs/dbraw/zinc/44/60/30/518446030.db2.gz NIFWJQGELOLTFY-UHFFFAOYSA-N 0 2 482.602 5.378 50 0 JKAALN CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)c1 ZINC000065097992 518446459 /nfs/dbraw/zinc/44/64/59/518446459.db2.gz SCSPMFUVBRUJPF-UHFFFAOYSA-N 0 2 459.936 5.122 50 0 JKAALN CC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1 ZINC000033297804 519077818 /nfs/dbraw/zinc/07/78/18/519077818.db2.gz VTCKBOMXMILIKA-UHFFFAOYSA-N 0 2 462.540 5.869 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2c(C)cccc2CC)s1 ZINC000033306544 521193780 /nfs/dbraw/zinc/19/37/80/521193780.db2.gz GHKQJIKEUXYGNO-ZRDIBKRKSA-N 0 2 459.593 5.235 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)s1 ZINC000033306559 521193995 /nfs/dbraw/zinc/19/39/95/521193995.db2.gz LWVUGOPEJZXBCZ-CSKARUKUSA-N 0 2 485.509 5.383 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)s1 ZINC000033306496 521194054 /nfs/dbraw/zinc/19/40/54/521194054.db2.gz IIKWESGQOUYUPI-VQHVLOKHSA-N 0 2 465.984 5.326 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(SC)c2)s1 ZINC000033306541 521195540 /nfs/dbraw/zinc/19/55/40/521195540.db2.gz OSOWHIGJQMVKCX-CSKARUKUSA-N 0 2 463.606 5.086 50 0 JKAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000021882705 521203402 /nfs/dbraw/zinc/20/34/02/521203402.db2.gz NWZQAKGZURTGJC-SFHVURJKSA-N 0 2 485.997 5.064 50 0 JKAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882711 521203790 /nfs/dbraw/zinc/20/37/90/521203790.db2.gz MVCUTMMBNBXWBB-SFHVURJKSA-N 0 2 485.997 5.064 50 0 JKAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000021882720 521203901 /nfs/dbraw/zinc/20/39/01/521203901.db2.gz KALSFHPJMKMNHP-HXUWFJFHSA-N 0 2 479.606 5.027 50 0 JKAALN CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009009339 521286240 /nfs/dbraw/zinc/28/62/40/521286240.db2.gz RZRQGDKTTVPNGT-UHFFFAOYSA-N 0 2 450.539 5.656 50 0 JKAALN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)c1 ZINC000033297767 521545644 /nfs/dbraw/zinc/54/56/44/521545644.db2.gz FNXRBNNDYKSXEY-UHFFFAOYSA-N 0 2 450.607 5.147 50 0 JKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000045992767 521620065 /nfs/dbraw/zinc/62/00/65/521620065.db2.gz HBVZSNYUJHGFSM-UHFFFAOYSA-N 0 2 465.980 5.363 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCCC(C)C)c(OC)c2)C1 ZINC000033499860 521730245 /nfs/dbraw/zinc/73/02/45/521730245.db2.gz XNABELJTWYMQHH-ZHZULCJRSA-N 0 2 460.574 5.743 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCCC(C)C)c(OC)c2)C1 ZINC000033499860 521730246 /nfs/dbraw/zinc/73/02/46/521730246.db2.gz XNABELJTWYMQHH-ZHZULCJRSA-N 0 2 460.574 5.743 50 0 JKAALN CCc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252630 521874723 /nfs/dbraw/zinc/87/47/23/521874723.db2.gz CANOEZFFGPGNEU-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000012252630 521874734 /nfs/dbraw/zinc/87/47/34/521874734.db2.gz CANOEZFFGPGNEU-UHFFFAOYSA-N 0 2 491.638 5.511 50 0 JKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000006110781 522426585 /nfs/dbraw/zinc/42/65/85/522426585.db2.gz GJOPWEUNSMHLLH-MRXNPFEDSA-N 0 2 466.994 6.341 50 0 JKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000006110709 522426764 /nfs/dbraw/zinc/42/67/64/522426764.db2.gz JPGPAIYTIOXUPS-QGZVFWFLSA-N 0 2 462.575 5.696 50 0 JKAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)cc1Cl ZINC000033299327 522814028 /nfs/dbraw/zinc/81/40/28/522814028.db2.gz PEOQRHPZGJJDCX-UHFFFAOYSA-N 0 2 496.916 5.510 50 0 JKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)cc1Cl ZINC000046141253 522814518 /nfs/dbraw/zinc/81/45/18/522814518.db2.gz QACFCQDUIQQBDQ-UHFFFAOYSA-N 0 2 491.978 5.245 50 0 JKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1 ZINC000013555148 524164864 /nfs/dbraw/zinc/16/48/64/524164864.db2.gz 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CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccc2OC)cc1 ZINC000009679213 555404705 /nfs/dbraw/zinc/40/47/05/555404705.db2.gz GTXKXZCVODMRCV-VWLOTQADSA-N 0 2 453.498 5.012 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2F)cc1 ZINC000009679178 555404919 /nfs/dbraw/zinc/40/49/19/555404919.db2.gz XWHNCELRFXRXOW-QHCPKHFHSA-N 0 2 462.322 6.037 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000009679306 555405230 /nfs/dbraw/zinc/40/52/30/555405230.db2.gz KIOFNWXXMVGFFB-RUZDIDTESA-N 0 2 453.498 5.017 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679289 555405273 /nfs/dbraw/zinc/40/52/73/555405273.db2.gz UETVNOVVXCVGFO-SANMLTNESA-N 0 2 483.524 5.026 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2)cc1 ZINC000009679317 555405744 /nfs/dbraw/zinc/40/57/44/555405744.db2.gz FTMUXUKUHSLWHN-VWLOTQADSA-N 0 2 453.498 5.012 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009679332 555405831 /nfs/dbraw/zinc/40/58/31/555405831.db2.gz PHZLFXGVWPUQEO-VWLOTQADSA-N 0 2 487.943 5.665 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccs2)cc1 ZINC000009679369 555405840 /nfs/dbraw/zinc/40/58/40/555405840.db2.gz NPCSICINJUQWDE-QHCPKHFHSA-N 0 2 459.527 5.073 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009679342 555405881 /nfs/dbraw/zinc/40/58/81/555405881.db2.gz AFCCUDULSMXHLV-MHZLTWQESA-N 0 2 481.552 5.574 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009679321 555405928 /nfs/dbraw/zinc/40/59/28/555405928.db2.gz DCXYXJUIXWZRGF-SANMLTNESA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009679366 555405947 /nfs/dbraw/zinc/40/59/47/555405947.db2.gz MQGVMARAYKSWHR-MHZLTWQESA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(OC)cc2)cc1 ZINC000009679381 555405988 /nfs/dbraw/zinc/40/59/88/555405988.db2.gz RTCPRYNBARIJJY-HHHXNRCGSA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(C)cc2)cc1 ZINC000009679398 555406410 /nfs/dbraw/zinc/40/64/10/555406410.db2.gz ICYFZEVGWSNZGY-MHZLTWQESA-N 0 2 481.552 5.710 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009679538 555406423 /nfs/dbraw/zinc/40/64/23/555406423.db2.gz PJMBXARQUZMIRR-JOCHJYFZSA-N 0 2 482.323 5.903 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2F)cc1 ZINC000009679417 555406459 /nfs/dbraw/zinc/40/64/59/555406459.db2.gz VUAQWXNEXOXEKM-SANMLTNESA-N 0 2 485.515 5.541 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679555 555406886 /nfs/dbraw/zinc/40/68/86/555406886.db2.gz ZHPXXJGUQNUGSS-QFIPXVFZSA-N 0 2 492.329 5.359 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679552 555406963 /nfs/dbraw/zinc/40/69/63/555406963.db2.gz ZHPXXJGUQNUGSS-JOCHJYFZSA-N 0 2 492.329 5.359 50 0 JKAALN O=C(CSCc1ccccc1)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 ZINC000009680110 555407380 /nfs/dbraw/zinc/40/73/80/555407380.db2.gz FFBWPPSRXDWWNB-UHFFFAOYSA-N 0 2 477.589 6.333 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009597353 555414023 /nfs/dbraw/zinc/41/40/23/555414023.db2.gz XUARRMJPEPLLRC-LOSJGSFVSA-N 0 2 498.608 5.182 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)=NC2=O)cc1F ZINC000009597343 555414041 /nfs/dbraw/zinc/41/40/41/555414041.db2.gz QSYDBQPPEJAVHQ-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)cc1F ZINC000009597346 555414090 /nfs/dbraw/zinc/41/40/90/555414090.db2.gz QSYDBQPPEJAVHQ-RPWUZVMVSA-N 0 2 486.572 5.312 50 0 JKAALN O=c1nc(CSc2nnc(C3CC3)n2C2CC2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000009730133 555464967 /nfs/dbraw/zinc/46/49/67/555464967.db2.gz RAHNCXHKBUXAGT-UHFFFAOYSA-N 0 2 455.996 5.401 50 0 JKAALN O=C(Nc1ccc2[nH]ccc2c1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013549428 555490801 /nfs/dbraw/zinc/49/08/01/555490801.db2.gz QDNKKGHLNBERHN-UHFFFAOYSA-N 0 2 482.974 5.484 50 0 JKAALN Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000009805519 555517493 /nfs/dbraw/zinc/51/74/93/555517493.db2.gz XRRLPAIWJSSXJC-UHFFFAOYSA-N 0 2 454.436 5.912 50 0 JKAALN COC(=O)c1ccccc1NC(=O)CSc1ccccc1NC(=S)Nc1ccccc1 ZINC000013579089 555517947 /nfs/dbraw/zinc/51/79/47/555517947.db2.gz DUJQNPTWZBQYQL-UHFFFAOYSA-N 0 2 451.573 5.013 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1 ZINC000009858072 555559376 /nfs/dbraw/zinc/55/93/76/555559376.db2.gz HSYSZEZAHYENEZ-UHFFFAOYSA-N 0 2 494.020 5.818 50 0 JKAALN COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC ZINC000013739329 555606688 /nfs/dbraw/zinc/60/66/88/555606688.db2.gz MJOGFBHYJJQQRL-OAQYLSRUSA-N 0 2 491.487 6.048 50 0 JKAALN CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH+]c[nH]2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000013796731 555620426 /nfs/dbraw/zinc/62/04/26/555620426.db2.gz ODTFPKNIFYMEHP-VWLOTQADSA-N 0 2 456.546 5.071 50 0 in-vitro JKAALN CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000013796731 555620427 /nfs/dbraw/zinc/62/04/27/555620427.db2.gz ODTFPKNIFYMEHP-VWLOTQADSA-N 0 2 456.546 5.071 50 0 in-vitro JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020134701 555659478 /nfs/dbraw/zinc/65/94/78/555659478.db2.gz WHTNLKANVWOZRW-GOTSBHOMSA-N 0 2 489.000 5.518 50 0 JKAALN Cc1ccc(C(=O)[C@H](C)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000015306256 555894975 /nfs/dbraw/zinc/89/49/75/555894975.db2.gz WFAVJZATFYOORT-AVIJNYRZSA-N 0 2 477.354 5.778 50 0 JKAALN Cc1ccc(Cl)cc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112484 555908695 /nfs/dbraw/zinc/90/86/95/555908695.db2.gz FXILBOKMBWQYGB-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112484 555908696 /nfs/dbraw/zinc/90/86/96/555908696.db2.gz FXILBOKMBWQYGB-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112483 555908733 /nfs/dbraw/zinc/90/87/33/555908733.db2.gz LELRUBWVRXIPRX-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112483 555908737 /nfs/dbraw/zinc/90/87/37/555908737.db2.gz LELRUBWVRXIPRX-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c(C)c1 ZINC000012112487 555908917 /nfs/dbraw/zinc/90/89/17/555908917.db2.gz ZVNWVPDCCUPMMO-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c(C)c1 ZINC000012112487 555908918 /nfs/dbraw/zinc/90/89/18/555908918.db2.gz ZVNWVPDCCUPMMO-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(Cl)cc3)[nH]2)cc1 ZINC000012112530 555909160 /nfs/dbraw/zinc/90/91/60/555909160.db2.gz XBMDNGZMVDYYTF-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112530 555909163 /nfs/dbraw/zinc/90/91/63/555909163.db2.gz XBMDNGZMVDYYTF-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Oc1c(Br)cc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1Br ZINC000012311376 555949608 /nfs/dbraw/zinc/94/96/08/555949608.db2.gz OQTIXXLKBDCMKB-IBGZPJMESA-N 0 2 471.152 5.906 50 0 JKAALN C[C@@H]1CN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)C[C@@H](C)O1 ZINC000022852540 555959932 /nfs/dbraw/zinc/95/99/32/555959932.db2.gz ZGMWEOIPDRSFJC-QFSBIZTOSA-N 0 2 479.389 5.262 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc(C)c(F)c4)cc3s2)cc1 ZINC000015729321 555969863 /nfs/dbraw/zinc/96/98/63/555969863.db2.gz NARSKOOPYICLNE-UHFFFAOYSA-N 0 2 455.536 5.105 50 0 JKAALN C[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000012383380 555971624 /nfs/dbraw/zinc/97/16/24/555971624.db2.gz FHUXCSWUJDKAFP-ARBPTSGCSA-N 0 2 463.327 5.470 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cc(Cl)ccc1C ZINC000015858783 556025902 /nfs/dbraw/zinc/02/59/02/556025902.db2.gz JTONGMCHZPTRKN-UHFFFAOYSA-N 0 2 470.957 5.682 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000015858756 556025974 /nfs/dbraw/zinc/02/59/74/556025974.db2.gz XTFKBQGJRUQSGL-UHFFFAOYSA-N 0 2 479.005 5.094 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000015858756 556025976 /nfs/dbraw/zinc/02/59/76/556025976.db2.gz XTFKBQGJRUQSGL-UHFFFAOYSA-N 0 2 479.005 5.094 50 0 JKAALN CC(=O)c1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000015858770 556025987 /nfs/dbraw/zinc/02/59/87/556025987.db2.gz LRGREPBZTRNAII-UHFFFAOYSA-N 0 2 460.559 5.092 50 0 JKAALN CCOc1ccccc1NC(=O)c1sc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)nc1C ZINC000015858761 556026013 /nfs/dbraw/zinc/02/60/13/556026013.db2.gz WTACDDQMEOOWPE-UHFFFAOYSA-N 0 2 482.993 5.546 50 0 JKAALN CCOc1ccccc1NC(=O)c1sc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)nc1C ZINC000015858761 556026015 /nfs/dbraw/zinc/02/60/15/556026015.db2.gz WTACDDQMEOOWPE-UHFFFAOYSA-N 0 2 482.993 5.546 50 0 JKAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccc(CSCc4ccccc4F)o3)cc2s1 ZINC000015862011 556034588 /nfs/dbraw/zinc/03/45/88/556034588.db2.gz WUBBIBRNXRMHBW-UHFFFAOYSA-N 0 2 491.591 5.086 50 0 JKAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1 ZINC000015870186 556049673 /nfs/dbraw/zinc/04/96/73/556049673.db2.gz MRBSKEBIBJWQEC-UHFFFAOYSA-N 0 2 473.963 5.011 50 0 JKAALN O=C(Nc1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2s1)C1CCCCC1 ZINC000015870246 556050141 /nfs/dbraw/zinc/05/01/41/556050141.db2.gz QFONGVRXBYXTQN-UHFFFAOYSA-N 0 2 456.014 5.331 50 0 JKAALN O=S(=O)(Nc1ccc(CCc2nc3ccccc3n2-c2ccccc2)cc1)c1ccccc1F ZINC000015870821 556051342 /nfs/dbraw/zinc/05/13/42/556051342.db2.gz LELXYGKMLCFCKA-UHFFFAOYSA-N 0 2 471.557 5.751 50 0 JKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 ZINC000015911094 556064946 /nfs/dbraw/zinc/06/49/46/556064946.db2.gz BXSOTZACPZCJFG-UHFFFAOYSA-N 0 2 460.603 6.089 50 0 JKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(O)cc1 ZINC000015911126 556065184 /nfs/dbraw/zinc/06/51/84/556065184.db2.gz UFUXQBRPYJZDEL-UHFFFAOYSA-N 0 2 462.575 5.486 50 0 JKAALN CC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000015945417 556081610 /nfs/dbraw/zinc/08/16/10/556081610.db2.gz NQZWQEZWWZMJIX-BCTVWOGZSA-N 0 2 486.229 5.923 50 0 JKAALN CC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 ZINC000015945421 556081649 /nfs/dbraw/zinc/08/16/49/556081649.db2.gz NQZWQEZWWZMJIX-VPTHRUTESA-N 0 2 486.229 5.923 50 0 JKAALN CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781438 556111951 /nfs/dbraw/zinc/11/19/51/556111951.db2.gz FVXYRMBOLGMDNX-QFIPXVFZSA-N 0 2 492.645 5.049 50 0 JKAALN CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781438 556111954 /nfs/dbraw/zinc/11/19/54/556111954.db2.gz FVXYRMBOLGMDNX-QFIPXVFZSA-N 0 2 492.645 5.049 50 0 JKAALN CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000016035785 556119619 /nfs/dbraw/zinc/11/96/19/556119619.db2.gz NJDLUIAOOMCSMQ-DLBZAZTESA-N 0 2 486.615 5.246 50 0 JKAALN CC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000016035787 556119635 /nfs/dbraw/zinc/11/96/35/556119635.db2.gz NJDLUIAOOMCSMQ-IRXDYDNUSA-N 0 2 486.615 5.246 50 0 JKAALN Cc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1C ZINC000024969701 556165683 /nfs/dbraw/zinc/16/56/83/556165683.db2.gz XAEWGYKLWIQAKX-UHFFFAOYSA-N 0 2 463.386 5.592 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)c1 ZINC000016956213 556187201 /nfs/dbraw/zinc/18/72/01/556187201.db2.gz XQOZCWXVJGEUGG-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1Cl ZINC000017249418 556247935 /nfs/dbraw/zinc/24/79/35/556247935.db2.gz LFSRPVZKGUYQRZ-UHFFFAOYSA-N 0 2 468.966 5.453 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1C ZINC000017251075 556247951 /nfs/dbraw/zinc/24/79/51/556247951.db2.gz MTGSFQASDOBTKG-UHFFFAOYSA-N 0 2 452.967 5.313 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)c1 ZINC000017252235 556248245 /nfs/dbraw/zinc/24/82/45/556248245.db2.gz HINLSHSEJPGBIM-UHFFFAOYSA-N 0 2 452.967 5.313 50 0 JKAALN Cc1c2ccc(Br)cc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000027663344 556302672 /nfs/dbraw/zinc/30/26/72/556302672.db2.gz CYLQIZPYLMMWCX-UHFFFAOYSA-N 0 2 492.376 5.013 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1Cl ZINC000018250237 556316256 /nfs/dbraw/zinc/31/62/56/556316256.db2.gz FEXIHZPNFWLXDE-UHFFFAOYSA-N 0 2 470.960 5.920 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C)cc1 ZINC000018250247 556316355 /nfs/dbraw/zinc/31/63/55/556316355.db2.gz PGEXUOMSSGUSLS-UHFFFAOYSA-N 0 2 450.542 5.575 50 0 JKAALN COc1ccc([C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)C2CC2)cc1 ZINC000031258268 556395171 /nfs/dbraw/zinc/39/51/71/556395171.db2.gz XULFIYODUWFSDO-VWLOTQADSA-N 0 2 485.609 5.191 50 0 JKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 ZINC000031817343 556407384 /nfs/dbraw/zinc/40/73/84/556407384.db2.gz VKDJBJWNGRXOJD-NRFANRHFSA-N 0 2 474.504 6.097 50 0 JKAALN O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032097059 556415970 /nfs/dbraw/zinc/41/59/70/556415970.db2.gz GTSYJIAHQRZTJC-AREMUKBSSA-N 0 2 498.608 5.305 50 0 JKAALN CCCc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)cc1 ZINC000032810089 556500286 /nfs/dbraw/zinc/50/02/86/556500286.db2.gz FGUZMPJWANGAMM-UHFFFAOYSA-N 0 2 463.390 5.158 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008595440 562943805 /nfs/dbraw/zinc/94/38/05/562943805.db2.gz JGPZTZQLLCHNPC-XMMPIXPASA-N 0 2 489.553 5.082 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008595443 562943920 /nfs/dbraw/zinc/94/39/20/562943920.db2.gz MSYQTUROBYMOKW-QFIPXVFZSA-N 0 2 498.391 6.372 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(C)cc2)cc1 ZINC000008595663 562944056 /nfs/dbraw/zinc/94/40/56/562944056.db2.gz SGFCEYJTEWNQES-AREMUKBSSA-N 0 2 467.525 5.320 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccs2)cc1 ZINC000008595721 562944094 /nfs/dbraw/zinc/94/40/94/562944094.db2.gz WINVIAOADJXVCF-DEOSSOPVSA-N 0 2 473.554 5.463 50 0 aggregator JKAALN CCOC(=O)c1c2cc(NS(=O)(=O)c3cccs3)c3ccccc3c2oc1-c1ccccc1 ZINC000008439286 569589681 /nfs/dbraw/zinc/58/96/81/569589681.db2.gz WLXRDJRDHDKOCZ-UHFFFAOYSA-N 0 2 477.563 6.292 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(C)cc2)cc1 ZINC000008715775 569596390 /nfs/dbraw/zinc/59/63/90/569596390.db2.gz RBYPVJKMSKXKPK-SANMLTNESA-N 0 2 451.526 5.620 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(OC)c2)cc1 ZINC000008715781 569596500 /nfs/dbraw/zinc/59/65/00/569596500.db2.gz XFCLOCCUKLBZOJ-SANMLTNESA-N 0 2 467.525 5.320 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000008715784 569596507 /nfs/dbraw/zinc/59/65/07/569596507.db2.gz JOYXSZVFZSTVDN-RUZDIDTESA-N 0 2 471.944 5.965 50 0 JKAALN Cc1ccc(NS(=O)(=O)c2ccc(CC(=O)Nc3ccc(F)cc3Cl)s2)cc1C ZINC000032999084 569613411 /nfs/dbraw/zinc/61/34/11/569613411.db2.gz VZSHMEHYVUVXEI-UHFFFAOYSA-N 0 2 452.960 5.139 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)s2)c1NC(=O)C1CC1 ZINC000033306597 569622607 /nfs/dbraw/zinc/62/26/07/569622607.db2.gz UMPAGTNWLMSPFL-RMKNXTFCSA-N 0 2 477.995 5.326 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)s2)c1NC(=O)C1CC1 ZINC000033306594 569622639 /nfs/dbraw/zinc/62/26/39/569622639.db2.gz DWYLOURHFRLLGP-CSKARUKUSA-N 0 2 463.968 5.018 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774710 569627014 /nfs/dbraw/zinc/62/70/14/569627014.db2.gz DGOZXZWVMZKRQA-GOSISDBHSA-N 0 2 485.997 5.064 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000064774717 569627074 /nfs/dbraw/zinc/62/70/74/569627074.db2.gz VVUSBUSQCYZAFH-SFHVURJKSA-N 0 2 485.997 5.064 50 0 JKAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)cc1Cl ZINC000064845696 569638549 /nfs/dbraw/zinc/63/85/49/569638549.db2.gz LABONYFTNGOXST-UHFFFAOYSA-N 0 2 456.973 5.108 50 0 JKAALN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000069668900 569693684 /nfs/dbraw/zinc/69/36/84/569693684.db2.gz OSIWXMFRRFVDJY-UHFFFAOYSA-N 0 2 472.353 5.595 50 0 JKAALN Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4Cl)N=C3c3ccccc3)C2=O)c1 ZINC000035829468 569712926 /nfs/dbraw/zinc/71/29/26/569712926.db2.gz WWGLPGCNHZXHEU-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4Cl)[nH]c3-c3ccccc3)C2=O)c1 ZINC000035829468 569712928 /nfs/dbraw/zinc/71/29/28/569712928.db2.gz WWGLPGCNHZXHEU-JCMHNJIXSA-N 0 2 484.943 5.300 50 0 JKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4ccc(F)cc4)C3=O)C2=O)c1C ZINC000035829446 569712939 /nfs/dbraw/zinc/71/29/39/569712939.db2.gz IDEWVVBJEKXUSK-HAHDFKILSA-N 0 2 482.515 5.094 50 0 JKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4ccc(F)cc4)C3=O)c2=O)c1C ZINC000035829446 569712941 /nfs/dbraw/zinc/71/29/41/569712941.db2.gz IDEWVVBJEKXUSK-HAHDFKILSA-N 0 2 482.515 5.094 50 0 JKAALN Oc1c(Br)cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1Br ZINC000095241506 569722183 /nfs/dbraw/zinc/72/21/83/569722183.db2.gz DZYXOQSNRAAMJH-UHFFFAOYSA-N 0 2 470.164 6.641 50 0 JKAALN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115352 569734438 /nfs/dbraw/zinc/73/44/38/569734438.db2.gz FZBPITLPJSNAHH-LJQANCHMSA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115352 569734439 /nfs/dbraw/zinc/73/44/39/569734439.db2.gz FZBPITLPJSNAHH-LJQANCHMSA-N 0 2 467.477 5.114 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116166 569735013 /nfs/dbraw/zinc/73/50/13/569735013.db2.gz GDGIOGZCVXGDEB-QFIPXVFZSA-N 0 2 458.510 5.690 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116165 569735055 /nfs/dbraw/zinc/73/50/55/569735055.db2.gz GDGIOGZCVXGDEB-JOCHJYFZSA-N 0 2 458.510 5.690 50 0 biogenic JKAALN COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116334 569735241 /nfs/dbraw/zinc/73/52/41/569735241.db2.gz NPFRSGNCODURBB-LJQANCHMSA-N 0 2 482.435 5.168 50 0 biogenic JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000100500960 569762737 /nfs/dbraw/zinc/76/27/37/569762737.db2.gz ITLOXLOWQQJSPT-XNMGPUDCSA-N 0 2 499.014 6.327 50 0 JKAALN O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1 ZINC000100544153 569764170 /nfs/dbraw/zinc/76/41/70/569764170.db2.gz AANPADBWYJHSEW-YADHBBJMSA-N 0 2 453.485 6.685 50 0 JKAALN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100616998 569765714 /nfs/dbraw/zinc/76/57/14/569765714.db2.gz SQLCTTVCCOQBHF-UHFFFAOYSA-N 0 2 480.568 5.665 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1O ZINC000100971415 569778068 /nfs/dbraw/zinc/77/80/68/569778068.db2.gz IILMZXXOUJZTBM-HHHXNRCGSA-N 0 2 480.568 5.176 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000101016732 569779482 /nfs/dbraw/zinc/77/94/82/569779482.db2.gz KOBJVIGHIKOPQD-JOCHJYFZSA-N 0 2 495.967 5.236 50 0 JKAALN CCCOc1c(Cl)cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1OC ZINC000037133239 569781356 /nfs/dbraw/zinc/78/13/56/569781356.db2.gz KPCBQEWAZJMYEB-UHFFFAOYSA-N 0 2 480.995 5.252 50 0 JKAALN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101250780 569788092 /nfs/dbraw/zinc/78/80/92/569788092.db2.gz XTKLUZXLKMVELW-IARZGTGTSA-N 0 2 460.533 5.713 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(O)[nH]c1=S ZINC000101494897 569799962 /nfs/dbraw/zinc/79/99/62/569799962.db2.gz SYHDNBWWCWWEDQ-LJQANCHMSA-N 0 2 453.589 5.475 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(=O)[nH]c1=S ZINC000101494897 569799964 /nfs/dbraw/zinc/79/99/64/569799964.db2.gz SYHDNBWWCWWEDQ-LJQANCHMSA-N 0 2 453.589 5.475 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101495415 569800349 /nfs/dbraw/zinc/80/03/49/569800349.db2.gz GMOITWMBYZRVKJ-IBGZPJMESA-N 0 2 472.035 6.423 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101495415 569800350 /nfs/dbraw/zinc/80/03/50/569800350.db2.gz GMOITWMBYZRVKJ-IBGZPJMESA-N 0 2 472.035 6.423 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(O)[nH]c1=S ZINC000101495527 569800611 /nfs/dbraw/zinc/80/06/11/569800611.db2.gz OGXAMUPSHFMROQ-FQEVSTJZSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S ZINC000101495527 569800612 /nfs/dbraw/zinc/80/06/12/569800612.db2.gz OGXAMUPSHFMROQ-FQEVSTJZSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc4ccccc43)C2)c(O)[nH]c1=S ZINC000101495608 569800693 /nfs/dbraw/zinc/80/06/93/569800693.db2.gz DKNROGUCGISUGP-HSZRJFAPSA-N 0 2 487.650 6.923 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc4ccccc43)C2)c(=O)[nH]c1=S ZINC000101495608 569800695 /nfs/dbraw/zinc/80/06/95/569800695.db2.gz DKNROGUCGISUGP-HSZRJFAPSA-N 0 2 487.650 6.923 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1C ZINC000101501396 569800857 /nfs/dbraw/zinc/80/08/57/569800857.db2.gz ODPVTDUAEFMRCI-UHFFFAOYSA-N 0 2 450.539 5.337 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(F)cc1 ZINC000101501656 569800988 /nfs/dbraw/zinc/80/09/88/569800988.db2.gz PAJPEUCNXKIJMN-UHFFFAOYSA-N 0 2 456.930 5.374 50 0 JKAALN CCOc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(C)cc4)c3=O)nc2C)cc1 ZINC000101505705 569801143 /nfs/dbraw/zinc/80/11/43/569801143.db2.gz DEQBQVVJDRJVDF-UHFFFAOYSA-N 0 2 462.575 5.201 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(C)c1C ZINC000101505751 569801205 /nfs/dbraw/zinc/80/12/05/569801205.db2.gz YMJMCGPXFBTONH-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(Cl)c1C ZINC000101831378 569805521 /nfs/dbraw/zinc/80/55/21/569805521.db2.gz TWYKWCFAKKSGGY-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1cc(Cl)ccc1C ZINC000101831283 569805537 /nfs/dbraw/zinc/80/55/37/569805537.db2.gz MBPJVEDEFKYZEF-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(Br)cc1 ZINC000101831304 569805551 /nfs/dbraw/zinc/80/55/51/569805551.db2.gz MZUXDAPBNCPCIS-UHFFFAOYSA-N 0 2 483.391 5.262 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832574 569805679 /nfs/dbraw/zinc/80/56/79/569805679.db2.gz WNJYUFLLKNQYLJ-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832574 569805680 /nfs/dbraw/zinc/80/56/80/569805680.db2.gz WNJYUFLLKNQYLJ-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1 ZINC000102572518 569814362 /nfs/dbraw/zinc/81/43/62/569814362.db2.gz IQMCXQXHRSJHGR-ULJKERAFSA-N 0 2 492.623 6.082 50 0 JKAALN Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@H]3C2=O)c(C)c1 ZINC000102707710 569816749 /nfs/dbraw/zinc/81/67/49/569816749.db2.gz WHEUFGRVKOTSBF-FPNNDXFKSA-N 0 2 462.549 5.816 50 0 JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C(C)C)cc1 ZINC000103721203 569837418 /nfs/dbraw/zinc/83/74/18/569837418.db2.gz XYEBEYDAJFDMNP-UHFFFAOYSA-N 0 2 478.596 6.390 50 0 JKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(OC)cc2)c1=O ZINC000138889805 569866608 /nfs/dbraw/zinc/86/66/08/569866608.db2.gz KOHHMHVTLOSBEE-UHFFFAOYSA-N 0 2 482.669 5.632 50 0 JKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)C(=C(O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000248257493 570076901 /nfs/dbraw/zinc/07/69/01/570076901.db2.gz LGTRHQZPAVTYED-SODQHWRNSA-N 0 2 480.564 5.258 50 0 JKAALN O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253403042 570096891 /nfs/dbraw/zinc/09/68/91/570096891.db2.gz GWSKIJJDNWRUHG-GOSISDBHSA-N 0 2 472.880 5.688 50 0 biogenic JKAALN O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253410173 570097505 /nfs/dbraw/zinc/09/75/05/570097505.db2.gz MXHMSSXPBFHUFL-MRXNPFEDSA-N 0 2 476.868 5.031 50 0 biogenic JKAALN COc1ccccc1[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253413235 570098235 /nfs/dbraw/zinc/09/82/35/570098235.db2.gz UERLFXSLDYZDOE-OAQYLSRUSA-N 0 2 499.563 5.414 50 0 biogenic JKAALN O=[P@@]([O-])(O)[C@@H]([NH2+]CCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593240 570179025 /nfs/dbraw/zinc/17/90/25/570179025.db2.gz WDJPLTCDNFVQOH-JOCHJYFZSA-N 0 2 467.836 5.206 50 0 JKAALN O=[P@]([O-])(O)[C@@H]([NH2+]CCc1cccc(F)c1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000328593240 570179027 /nfs/dbraw/zinc/17/90/27/570179027.db2.gz WDJPLTCDNFVQOH-JOCHJYFZSA-N 0 2 467.836 5.206 50 0 JKAALN O=S(=O)(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(Cl)sc1Cl ZINC000001029974 194005507 /nfs/dbraw/zinc/00/55/07/194005507.db2.gz PEUFJSACGFQNKD-UHFFFAOYSA-N 0 2 455.104 5.637 50 0 JKAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001119565 194032668 /nfs/dbraw/zinc/03/26/68/194032668.db2.gz XRDYYYOOSUERRE-UHFFFAOYSA-N 0 2 491.805 5.248 50 0 JKAALN COc1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)cc1NC(=O)c1ccccc1 ZINC000001150636 194050461 /nfs/dbraw/zinc/05/04/61/194050461.db2.gz ACZBSOWLWWVNNW-UHFFFAOYSA-N 0 2 481.357 5.064 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000001184504 194063777 /nfs/dbraw/zinc/06/37/77/194063777.db2.gz JUSNHPOIXFOUFX-UHFFFAOYSA-N 0 2 473.327 5.076 50 0 JKAALN CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001215450 194072789 /nfs/dbraw/zinc/07/27/89/194072789.db2.gz KQFBBGKLBVZGAK-UHFFFAOYSA-N 0 2 452.923 5.030 50 0 JKAALN CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 ZINC000001320598 194084105 /nfs/dbraw/zinc/08/41/05/194084105.db2.gz HFVZWKNWOCBJCS-MHZLTWQESA-N 0 2 465.952 5.784 50 0 JKAALN Cc1ccc(C)c(CN2c3ccccc3[C@@](O)(CC(=O)c3ccc(Cl)cc3Cl)C2=O)c1 ZINC000001320445 194084121 /nfs/dbraw/zinc/08/41/21/194084121.db2.gz UMHZLAMFSYZZOV-VWLOTQADSA-N 0 2 454.353 5.618 50 0 JKAALN CCCc1cc2c(cc1OC(=O)c1ccccc1OC)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001322923 194085038 /nfs/dbraw/zinc/08/50/38/194085038.db2.gz VXRMDHYZZHIITJ-UHFFFAOYSA-N 0 2 472.493 5.412 50 0 biogenic JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccccc2OC)cc1 ZINC000001430340 194119840 /nfs/dbraw/zinc/11/98/40/194119840.db2.gz VJRDMWHREGMSGM-HSZRJFAPSA-N 0 2 459.527 5.073 50 0 JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000001388545 194113905 /nfs/dbraw/zinc/11/39/05/194113905.db2.gz WVEWKKTUKFUUQT-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000001391915 194114351 /nfs/dbraw/zinc/11/43/51/194114351.db2.gz DLBKZQRPRWTIGH-UHFFFAOYSA-N 0 2 490.412 5.818 50 0 aggregator JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404701 194115475 /nfs/dbraw/zinc/11/54/75/194115475.db2.gz QWYIDTYOGDAQQA-XMMPIXPASA-N 0 2 490.357 5.693 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404732 194115567 /nfs/dbraw/zinc/11/55/67/194115567.db2.gz PVOULAVFKNCNCQ-HSZRJFAPSA-N 0 2 475.346 5.383 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404728 194115607 /nfs/dbraw/zinc/11/56/07/194115607.db2.gz PVOULAVFKNCNCQ-QHCPKHFHSA-N 0 2 475.346 5.383 50 0 JKAALN Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc(Cl)cc4)c23)cc1 ZINC000001404525 194115705 /nfs/dbraw/zinc/11/57/05/194115705.db2.gz HJUGAKRHEREMPP-UHFFFAOYSA-N 0 2 455.971 5.011 50 0 JKAALN CC(C)(C)CC(C)(C)c1ccc(O)c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2O)c1 ZINC000001709591 194131938 /nfs/dbraw/zinc/13/19/38/194131938.db2.gz LMTGYJHIOQZSAA-UHFFFAOYSA-N 0 2 474.707 7.358 50 0 JKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Cl)c1O ZINC000001813822 194145188 /nfs/dbraw/zinc/14/51/88/194145188.db2.gz VSNGHNOLUXGRNF-UHFFFAOYSA-N 0 2 493.173 8.204 50 0 JKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCCC[C@H]4C)cc3)c(=O)c2cc1OCC ZINC000003010226 194203648 /nfs/dbraw/zinc/20/36/48/194203648.db2.gz QSZALDLUHGOTMI-DYESRHJHSA-N 0 2 495.645 5.213 50 0 JKAALN CC(C)(C)Oc1c(Br)c(Br)c(O)c(Br)c1Br ZINC000003121818 194228542 /nfs/dbraw/zinc/22/85/42/194228542.db2.gz DMZXQEODVUWLQX-UHFFFAOYSA-N 0 2 481.804 5.620 50 0 JKAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1c(F)c(Br)cc(F)c1Br ZINC000003134052 194230055 /nfs/dbraw/zinc/23/00/55/194230055.db2.gz KNTDLHSVICIWAG-UHFFFAOYSA-N 0 2 495.061 5.309 50 0 JKAALN O=C(Nc1cccc(Br)c1)c1ccc(OC(=S)Nc2ccc3ccccc3c2)cc1 ZINC000003112499 194226986 /nfs/dbraw/zinc/22/69/86/194226986.db2.gz WOMZZMOMUVPCRE-UHFFFAOYSA-N 0 2 477.383 6.630 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)cc1 ZINC000003220607 194242270 /nfs/dbraw/zinc/24/22/70/194242270.db2.gz WGCYQTVBVPZXHM-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000003222205 194242912 /nfs/dbraw/zinc/24/29/12/194242912.db2.gz GSPPBEFZWIDKQE-UHFFFAOYSA-N 0 2 483.391 5.499 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccs3)c3cccs3)cc2)nc(C)n1 ZINC000003241504 194248484 /nfs/dbraw/zinc/24/84/84/194248484.db2.gz LJYLCLZKDCLTAA-XSFVSMFZSA-N 0 2 496.639 5.197 50 0 JKAALN Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc23)c1C(=O)OCc1ccccc1 ZINC000003254733 194252863 /nfs/dbraw/zinc/25/28/63/194252863.db2.gz BUNFCOPVUUIKTG-UHFFFAOYSA-N 0 2 477.563 6.114 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000003267842 194257184 /nfs/dbraw/zinc/25/71/84/194257184.db2.gz VKZALPFYJRABCZ-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000003271774 194258588 /nfs/dbraw/zinc/25/85/88/194258588.db2.gz KDEXVBKIXSIGNZ-UHFFFAOYSA-N 0 2 478.883 5.846 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc21)c1ccc2c(c1)OCCO2 ZINC000003283106 194262899 /nfs/dbraw/zinc/26/28/99/194262899.db2.gz IXYCHVVAXSORBD-UHFFFAOYSA-N 0 2 484.537 5.099 50 0 JKAALN CNC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1C(C)C)C(C)=O ZINC000003298992 194271706 /nfs/dbraw/zinc/27/17/06/194271706.db2.gz RNZKROYCHCGPIV-LJQANCHMSA-N 0 2 477.417 5.160 50 0 JKAALN Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)o1 ZINC000003412174 194315986 /nfs/dbraw/zinc/31/59/86/194315986.db2.gz VIMDCIYKDCIBQX-UHFFFAOYSA-N 0 2 459.376 5.029 50 0 JKAALN COc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003991850 194367996 /nfs/dbraw/zinc/36/79/96/194367996.db2.gz XQIXMPYCBDWVSA-UHFFFAOYSA-N 0 2 454.939 5.145 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)ccc1N1CCOCC1 ZINC000009892681 195016583 /nfs/dbraw/zinc/01/65/83/195016583.db2.gz LDOURAJVMWCQEI-UHFFFAOYSA-N 0 2 470.928 5.205 50 0 JKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1Cl ZINC000009906119 195017743 /nfs/dbraw/zinc/01/77/43/195017743.db2.gz GSVVTQYTTPICOH-UHFFFAOYSA-N 0 2 496.991 5.465 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Br)ccc2OCc2ccccc2)ccc1N1CCOCC1 ZINC000009906121 195017826 /nfs/dbraw/zinc/01/78/26/195017826.db2.gz OMXVLXUJVZJTFD-UHFFFAOYSA-N 0 2 497.389 5.175 50 0 JKAALN O=c1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000012791933 195132803 /nfs/dbraw/zinc/13/28/03/195132803.db2.gz ZQYQLZDNTPTFBK-ZDUSSCGKSA-N 0 2 492.051 5.452 50 0 JKAALN Cc1ccc(Cl)cc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000012799943 195138593 /nfs/dbraw/zinc/13/85/93/195138593.db2.gz VICPPYXYNIRYTI-UHFFFAOYSA-N 0 2 483.804 5.937 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1 ZINC000012865760 195161236 /nfs/dbraw/zinc/16/12/36/195161236.db2.gz ZYLVRGFGWVPING-PTNGSMBKSA-N 0 2 479.363 6.876 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1 ZINC000012865760 195161238 /nfs/dbraw/zinc/16/12/38/195161238.db2.gz ZYLVRGFGWVPING-PTNGSMBKSA-N 0 2 479.363 6.876 50 0 JKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020903896 195244110 /nfs/dbraw/zinc/24/41/10/195244110.db2.gz XKGYNFIKOFDLCX-GMAHTHKFSA-N 0 2 488.638 5.543 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020903944 195244143 /nfs/dbraw/zinc/24/41/43/195244143.db2.gz SRJFOPWGCHJJJC-FPOVZHCZSA-N 0 2 495.029 5.579 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020904072 195244154 /nfs/dbraw/zinc/24/41/54/195244154.db2.gz FAEVDRSJQNQACI-BJKOFHAPSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020903894 195244315 /nfs/dbraw/zinc/24/43/15/195244315.db2.gz XKGYNFIKOFDLCX-FYYLOGMGSA-N 0 2 488.638 5.543 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c(C)c1 ZINC000020903900 195244427 /nfs/dbraw/zinc/24/44/27/195244427.db2.gz JOBWVSIHHMSWIT-GGAORHGYSA-N 0 2 488.638 5.543 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020855077 195232074 /nfs/dbraw/zinc/23/20/74/195232074.db2.gz XBZMTYQWZQGTHI-NDEPHWFRSA-N 0 2 495.579 6.135 50 0 JKAALN O=S(=O)(Nc1ccc(-c2noc(-c3cc4cc(Cl)ccc4[nH]3)n2)cc1)c1cccs1 ZINC000102818721 130315563 /nfs/dbraw/zinc/31/55/63/130315563.db2.gz GCMHEZLPHTZDEA-UHFFFAOYSA-N 0 2 456.936 5.401 50 0 JKAALN CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1 ZINC000006146051 519664621 /nfs/dbraw/zinc/66/46/21/519664621.db2.gz RGUYZLQGTWJWIT-UHFFFAOYSA-N 0 2 491.638 6.348 50 0 JKAALN 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6.011 50 0 JKAALN CCc1ccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1 ZINC000013348936 555378570 /nfs/dbraw/zinc/37/85/70/555378570.db2.gz VYXAMBFDMCHHLH-UHFFFAOYSA-N 0 2 466.588 5.612 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3s2)cc1 ZINC000013348953 555378831 /nfs/dbraw/zinc/37/88/31/555378831.db2.gz GZHCCVWAYYJEMR-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN CSc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)c1 ZINC000013349100 555378867 /nfs/dbraw/zinc/37/88/67/555378867.db2.gz ZHKVPQJKFARYBD-UHFFFAOYSA-N 0 2 484.628 5.771 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)cc1 ZINC000013348973 555378890 /nfs/dbraw/zinc/37/88/90/555378890.db2.gz VITMLNFYVRPQLE-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3s2)cc1 ZINC000013349019 555378904 /nfs/dbraw/zinc/37/89/04/555378904.db2.gz IROLKALUPYAGGO-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)cc4C)cc3s2)cc1 ZINC000013349002 555378919 /nfs/dbraw/zinc/37/89/19/555378919.db2.gz XBHHJKOYCQUBSA-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN CCOc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349347 555379558 /nfs/dbraw/zinc/37/95/58/555379558.db2.gz RQLGLHSCPCXXGY-UHFFFAOYSA-N 0 2 468.560 5.140 50 0 JKAALN Cc1cc(NC(=O)Nc2ccc(C)c(C)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349463 555379656 /nfs/dbraw/zinc/37/96/56/555379656.db2.gz AFPABRIFWSTKBI-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1cc(NC(=O)Nc2ccc(F)cc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349472 555379671 /nfs/dbraw/zinc/37/96/71/555379671.db2.gz ZSGQFIAUTNIQRF-UHFFFAOYSA-N 0 2 456.524 5.189 50 0 JKAALN Cc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1C ZINC000013349368 555379701 /nfs/dbraw/zinc/37/97/01/555379701.db2.gz HGXJBMQQDXATFS-UHFFFAOYSA-N 0 2 452.561 5.358 50 0 JKAALN COc1cc(NC(=O)Nc2ccc(C)cc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349528 555380016 /nfs/dbraw/zinc/38/00/16/555380016.db2.gz 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COc1cccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)c1 ZINC000009679169 555404128 /nfs/dbraw/zinc/40/41/28/555404128.db2.gz PSVOCUQRIGPZJP-XMMPIXPASA-N 0 2 474.358 5.906 50 0 JKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009679152 555404262 /nfs/dbraw/zinc/40/42/62/555404262.db2.gz SCXAFGCIUSJFSA-RUZDIDTESA-N 0 2 459.933 5.806 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009679278 555405317 /nfs/dbraw/zinc/40/53/17/555405317.db2.gz NTLZNEMZWAPWJQ-MHZLTWQESA-N 0 2 497.551 5.329 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000009679308 555405427 /nfs/dbraw/zinc/40/54/27/555405427.db2.gz KIOFNWXXMVGFFB-VWLOTQADSA-N 0 2 453.498 5.017 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(OC)c2)cc1 ZINC000009679329 555405728 /nfs/dbraw/zinc/40/57/28/555405728.db2.gz SKGHPHDHJULXPF-SANMLTNESA-N 0 2 483.524 5.020 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2OC)cc1 ZINC000009679388 555405737 /nfs/dbraw/zinc/40/57/37/555405737.db2.gz OYRCCUNCFFSLNM-HHHXNRCGSA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2)cc1 ZINC000009679377 555405759 /nfs/dbraw/zinc/40/57/59/555405759.db2.gz RKZDYXNZKGCEFS-AREMUKBSSA-N 0 2 467.525 5.402 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679337 555405848 /nfs/dbraw/zinc/40/58/48/555405848.db2.gz OAGULMQPSOPTKK-VWLOTQADSA-N 0 2 471.488 5.151 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000009679462 555406209 /nfs/dbraw/zinc/40/62/09/555406209.db2.gz TXZYVONKPDFBJC-SANMLTNESA-N 0 2 483.524 5.108 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009679530 555406374 /nfs/dbraw/zinc/40/63/74/555406374.db2.gz DCRYLQKJZVOQEQ-RUZDIDTESA-N 0 2 455.514 5.720 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000009679472 555406439 /nfs/dbraw/zinc/40/64/39/555406439.db2.gz PTHPHFJNFMMMRR-SANMLTNESA-N 0 2 483.524 5.108 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000009679458 555406500 /nfs/dbraw/zinc/40/65/00/555406500.db2.gz TXZYVONKPDFBJC-AREMUKBSSA-N 0 2 483.524 5.108 50 0 JKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C)c(C)c3)nc2c1 ZINC000009782623 555503563 /nfs/dbraw/zinc/50/35/63/555503563.db2.gz OGGGOGYGFBAGOI-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN COc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009979910 555581140 /nfs/dbraw/zinc/58/11/40/555581140.db2.gz OOWCBIVCMUPDPA-UHFFFAOYSA-N 0 2 454.939 5.145 50 0 JKAALN CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(Nc4nc5ccccc5c(-c5ccccc5)n4)nc3C2)cc1 ZINC000010076003 555615205 /nfs/dbraw/zinc/61/52/05/555615205.db2.gz ZGRJNXMNHUFRBC-JOCHJYFZSA-N 0 2 499.618 7.041 50 0 JKAALN O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000010075719 555615293 /nfs/dbraw/zinc/61/52/93/555615293.db2.gz YNHIZVPRXMJJIP-IBGZPJMESA-N 0 2 477.955 6.397 50 0 JKAALN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)sc2c1 ZINC000013948072 555658407 /nfs/dbraw/zinc/65/84/07/555658407.db2.gz SSDJDVMBRKGCFM-UHFFFAOYSA-N 0 2 465.419 5.897 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020134573 555659023 /nfs/dbraw/zinc/65/90/23/555659023.db2.gz GCBJUSSZZSXARA-PKTZIBPZSA-N 0 2 472.545 5.004 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020134685 555659361 /nfs/dbraw/zinc/65/93/61/555659361.db2.gz WINUGKLXBDRAPD-GOTSBHOMSA-N 0 2 489.000 5.518 50 0 JKAALN COc1ccccc1C(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000011325503 555772803 /nfs/dbraw/zinc/77/28/03/555772803.db2.gz RNPGUOJRWFWXAO-UHFFFAOYSA-N 0 2 451.331 5.055 50 0 JKAALN CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020325050 555772831 /nfs/dbraw/zinc/77/28/31/555772831.db2.gz XTBQLSJIZBAWSQ-SHHOIMCASA-N 0 2 467.569 5.054 50 0 JKAALN COc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(C)cc3)[nH]c2-c2ccccc2)cc1Cl ZINC000020328887 555774829 /nfs/dbraw/zinc/77/48/29/555774829.db2.gz IYUODIVTMSOJJO-UHFFFAOYSA-N 0 2 495.988 5.127 50 0 JKAALN Cc1ccc(-c2[nH]c(-c3ccccc3)nc2S(=O)(=O)CC(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000020328892 555774891 /nfs/dbraw/zinc/77/48/91/555774891.db2.gz WNINGHUYWFXNLB-UHFFFAOYSA-N 0 2 483.952 5.257 50 0 JKAALN CCc1nnc([C@@H]2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000011614288 555790749 /nfs/dbraw/zinc/79/07/49/555790749.db2.gz DYWVYJROYYAUFW-FPOVZHCZSA-N 0 2 464.974 6.096 50 0 JKAALN Cc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000012112489 555908647 /nfs/dbraw/zinc/90/86/47/555908647.db2.gz ABVVUWZWKXOXBW-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000012112489 555908649 /nfs/dbraw/zinc/90/86/49/555908649.db2.gz ABVVUWZWKXOXBW-UHFFFAOYSA-N 0 2 498.029 5.602 50 0 JKAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 ZINC000012112485 555908834 /nfs/dbraw/zinc/90/88/34/555908834.db2.gz OTUFHIOWMRGQIU-UHFFFAOYSA-N 0 2 484.002 5.294 50 0 JKAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 ZINC000012112485 555908836 /nfs/dbraw/zinc/90/88/36/555908836.db2.gz OTUFHIOWMRGQIU-UHFFFAOYSA-N 0 2 484.002 5.294 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccccc3C)[nH]2)cc1 ZINC000012112528 555909372 /nfs/dbraw/zinc/90/93/72/555909372.db2.gz LQPFMEIHAPTKBH-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112528 555909374 /nfs/dbraw/zinc/90/93/74/555909374.db2.gz LQPFMEIHAPTKBH-UHFFFAOYSA-N 0 2 477.611 5.257 50 0 JKAALN C[C@@H]1CN([C@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)C[C@H](C)O1 ZINC000022852545 555959943 /nfs/dbraw/zinc/95/99/43/555959943.db2.gz ZGMWEOIPDRSFJC-BWACUDIHSA-N 0 2 479.389 5.262 50 0 JKAALN C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012380821 555969387 /nfs/dbraw/zinc/96/93/87/555969387.db2.gz JJCWPJGSCGYDJY-QGZVFWFLSA-N 0 2 479.583 5.017 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc(Br)o4)cc3s2)cc1 ZINC000015729290 555969648 /nfs/dbraw/zinc/96/96/48/555969648.db2.gz WHHRHSGJJPGVKG-UHFFFAOYSA-N 0 2 492.376 5.013 50 0 JKAALN CC(C)(C)c1cc(-n2c3ccccc3nc2-c2cc(Cl)cc(Cl)c2O)cc(C(C)(C)C)c1O ZINC000012381555 555970180 /nfs/dbraw/zinc/97/01/80/555970180.db2.gz UYOCFKQGMQUNDM-UHFFFAOYSA-N 0 2 483.439 8.006 50 0 JKAALN C[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000012383382 555971574 /nfs/dbraw/zinc/97/15/74/555971574.db2.gz FHUXCSWUJDKAFP-RXYZOABWSA-N 0 2 463.327 5.470 50 0 JKAALN O=C(Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cc2ccccc2o1 ZINC000012482429 555985792 /nfs/dbraw/zinc/98/57/92/555985792.db2.gz RNDOBXROJHCYQJ-UHFFFAOYSA-N 0 2 478.423 5.644 50 0 JKAALN Cc1cc(Cl)ccc1NC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000012536146 556009037 /nfs/dbraw/zinc/00/90/37/556009037.db2.gz HZNAWADCTDGOGX-UHFFFAOYSA-N 0 2 467.349 5.423 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)Nc1ccccc1C ZINC000015858760 556025934 /nfs/dbraw/zinc/02/59/34/556025934.db2.gz OFIMMJIAPWPSFI-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)Nc1ccccc1C ZINC000015858760 556025936 /nfs/dbraw/zinc/02/59/36/556025936.db2.gz OFIMMJIAPWPSFI-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN CC(=O)c1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000015858787 556026009 /nfs/dbraw/zinc/02/60/09/556026009.db2.gz OMZTUADSKDMMGP-UHFFFAOYSA-N 0 2 480.977 5.437 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1C ZINC000015858790 556026036 /nfs/dbraw/zinc/02/60/36/556026036.db2.gz AYMLDXZIRWQWKT-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN CCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000015858793 556026315 /nfs/dbraw/zinc/02/63/15/556026315.db2.gz LDMAJIYLNLTIIV-UHFFFAOYSA-N 0 2 466.994 5.797 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4cc(-c5cccs5)[nH]n4)cc3s2)cc1 ZINC000015861936 556034458 /nfs/dbraw/zinc/03/44/58/556034458.db2.gz YADVYMSDAFAOPI-UHFFFAOYSA-N 0 2 495.611 5.109 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3s2)cc1 ZINC000015861939 556034573 /nfs/dbraw/zinc/03/45/73/556034573.db2.gz ZFOALYFHQZWCFU-UHFFFAOYSA-N 0 2 491.516 5.677 50 0 JKAALN Cc1nc(-c2cccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2)cs1 ZINC000012552251 556034886 /nfs/dbraw/zinc/03/48/86/556034886.db2.gz LBTWQURLPFRMAD-UHFFFAOYSA-N 0 2 455.586 5.233 50 0 JKAALN CN(Cc1cccc(Cl)c1)C(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000012557795 556046036 /nfs/dbraw/zinc/04/60/36/556046036.db2.gz PALKWYDVXINJOE-UHFFFAOYSA-N 0 2 463.990 5.227 50 0 JKAALN CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4nc(C(C)(C)C)[nH]c4c3)cc2)cc1 ZINC000012560295 556051870 /nfs/dbraw/zinc/05/18/70/556051870.db2.gz ZCYLEVOXAXIVJU-UHFFFAOYSA-N 0 2 490.585 5.116 50 0 JKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1Cl ZINC000015911118 556064852 /nfs/dbraw/zinc/06/48/52/556064852.db2.gz FMHIRASPQRSSOW-UHFFFAOYSA-N 0 2 481.021 6.434 50 0 JKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(SC(F)F)cc1 ZINC000015911090 556064884 /nfs/dbraw/zinc/06/48/84/556064884.db2.gz AKNCXFOVEGSWBU-UHFFFAOYSA-N 0 2 490.532 5.936 50 0 JKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1 ZINC000015911102 556064958 /nfs/dbraw/zinc/06/49/58/556064958.db2.gz NAJVIQBMLMJHQK-UHFFFAOYSA-N 0 2 487.354 5.384 50 0 JKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1C ZINC000015911208 556065148 /nfs/dbraw/zinc/06/51/48/556065148.db2.gz PHWIGOHANGFCAR-UHFFFAOYSA-N 0 2 474.630 6.397 50 0 JKAALN COc1cccc(/C=C2\C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC ZINC000012590319 556086277 /nfs/dbraw/zinc/08/62/77/556086277.db2.gz LFHIVUSXFNLXCM-RCCKNPSSSA-N 0 2 466.537 5.507 50 0 JKAALN COc1cccc(/C=C2\C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC ZINC000012590319 556086281 /nfs/dbraw/zinc/08/62/81/556086281.db2.gz LFHIVUSXFNLXCM-RCCKNPSSSA-N 0 2 466.537 5.507 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)C/C2=C\c1ccccc1OC(F)F ZINC000012660172 556100691 /nfs/dbraw/zinc/10/06/91/556100691.db2.gz XFNKRZPCBRZYOL-XSFVSMFZSA-N 0 2 472.491 6.091 50 0 JKAALN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)C/C2=C\c1ccccc1OC(F)F ZINC000012660172 556100696 /nfs/dbraw/zinc/10/06/96/556100696.db2.gz XFNKRZPCBRZYOL-XSFVSMFZSA-N 0 2 472.491 6.091 50 0 JKAALN O=C(N[C@H](c1ccccc1)C1CC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000012788478 556112927 /nfs/dbraw/zinc/11/29/27/556112927.db2.gz JHWJISGMRNNOHQ-HXUWFJFHSA-N 0 2 491.432 5.193 50 0 JKAALN CCOc1cccc([C@@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000024193204 556126427 /nfs/dbraw/zinc/12/64/27/556126427.db2.gz UCIDYIFZFJWEHO-OAQYLSRUSA-N 0 2 487.936 5.209 50 0 JKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1 ZINC000016778341 556158804 /nfs/dbraw/zinc/15/88/04/556158804.db2.gz MZAYREAVRZNSEV-UHFFFAOYSA-N 0 2 496.614 5.338 50 0 JKAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)Nc1ccc(-c2ccccc2)cc1 ZINC000012985930 556179881 /nfs/dbraw/zinc/17/98/81/556179881.db2.gz NQWWRRDFYDYZFW-UHFFFAOYSA-N 0 2 489.409 6.010 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)cc1C ZINC000016955989 556186797 /nfs/dbraw/zinc/18/67/97/556186797.db2.gz VYCHLGHWGMLNIS-UHFFFAOYSA-N 0 2 488.491 5.690 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC(F)(F)F)cc2)c(C)c1 ZINC000016955849 556186938 /nfs/dbraw/zinc/18/69/38/556186938.db2.gz NCRYGBNKDQPEFW-UHFFFAOYSA-N 0 2 488.491 5.690 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCSc2ccc(C)cc2)ccc1Cl ZINC000025395524 556212957 /nfs/dbraw/zinc/21/29/57/556212957.db2.gz MAXPDANNZXJCKW-UHFFFAOYSA-N 0 2 491.034 5.579 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000017123555 556220237 /nfs/dbraw/zinc/22/02/37/556220237.db2.gz QFJBREBFSWCYLL-UHFFFAOYSA-N 0 2 479.776 6.134 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000017206720 556240718 /nfs/dbraw/zinc/24/07/18/556240718.db2.gz DALDMXXZLNIVCH-UHFFFAOYSA-N 0 2 496.592 6.583 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccccc3)cc2)cc1C ZINC000017207186 556241101 /nfs/dbraw/zinc/24/11/01/556241101.db2.gz WEPLQLPIFJQINV-UHFFFAOYSA-N 0 2 496.592 6.583 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c1 ZINC000017208115 556241427 /nfs/dbraw/zinc/24/14/27/556241427.db2.gz JPPTWJXIECHEOE-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)c1 ZINC000017208230 556241476 /nfs/dbraw/zinc/24/14/76/556241476.db2.gz OSKOOOHFWMWSMQ-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)c1 ZINC000017208232 556241524 /nfs/dbraw/zinc/24/15/24/556241524.db2.gz DZZKVNTYTTVCMU-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000017208656 556241563 /nfs/dbraw/zinc/24/15/63/556241563.db2.gz BRVLUYYTRQJHFJ-UHFFFAOYSA-N 0 2 478.883 5.846 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 ZINC000017246465 556246555 /nfs/dbraw/zinc/24/65/55/556246555.db2.gz WFGYHKNYUFXJNT-UHFFFAOYSA-N 0 2 463.321 5.620 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 ZINC000017249011 556247604 /nfs/dbraw/zinc/24/76/04/556247604.db2.gz KTTAGPCMLRJNLG-UHFFFAOYSA-N 0 2 494.882 5.726 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)cc1C ZINC000017251085 556247931 /nfs/dbraw/zinc/24/79/31/556247931.db2.gz QKPKDZSURWRXAZ-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN CC(C)(C)OC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000028630903 556338147 /nfs/dbraw/zinc/33/81/47/556338147.db2.gz OYXZPXVCRAAKCM-AREMUKBSSA-N 0 2 497.595 5.244 50 0 JKAALN Cc1cc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 ZINC000013129212 556351296 /nfs/dbraw/zinc/35/12/96/556351296.db2.gz IGVMLQIIHJQJMI-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032096647 556415604 /nfs/dbraw/zinc/41/56/04/556415604.db2.gz KSUAPVOUMRUOHC-SANMLTNESA-N 0 2 498.608 5.305 50 0 JKAALN C[C@@H](NC(=O)CSc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 ZINC000032724067 556476009 /nfs/dbraw/zinc/47/60/09/556476009.db2.gz TWRCTAFQELAWTE-OINFGROXSA-N 0 2 494.705 5.279 50 0 JKAALN C[C@H](NC(=O)CSc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 ZINC000032724069 556476092 /nfs/dbraw/zinc/47/60/92/556476092.db2.gz TWRCTAFQELAWTE-IULQDFHISA-N 0 2 494.705 5.279 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2cccc(O)c2)N1c1ccc(Cl)cc1 ZINC000008595516 562943940 /nfs/dbraw/zinc/94/39/40/562943940.db2.gz MHRJLOPDAYTZQS-QFIPXVFZSA-N 0 2 480.749 5.948 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000008595649 562943996 /nfs/dbraw/zinc/94/39/96/562943996.db2.gz PGDXTXYVKRGJSC-MHZLTWQESA-N 0 2 497.551 5.416 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000008595646 562944028 /nfs/dbraw/zinc/94/40/28/562944028.db2.gz NCYZGJXGIQSDEZ-RUZDIDTESA-N 0 2 455.489 5.451 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008715778 569596428 /nfs/dbraw/zinc/59/64/28/569596428.db2.gz OTBBPZXTQQRSOR-RUZDIDTESA-N 0 2 471.944 5.965 50 0 JKAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000032962138 569602853 /nfs/dbraw/zinc/60/28/53/569602853.db2.gz SVZORCIDQWLXHX-UHFFFAOYSA-N 0 2 460.640 5.503 50 0 JKAALN CSc1nc2ccc3nc(Nc4nc5c(s4)c(Cl)ccc5Cl)sc3c2s1 ZINC000062007437 569610256 /nfs/dbraw/zinc/61/02/56/569610256.db2.gz FHDJQITVTRMDOL-UHFFFAOYSA-N 0 2 455.442 7.288 50 0 JKAALN COc1ccc(Cl)c2sc(Nc3nc4ccc5nc(SC)sc5c4s3)nc21 ZINC000062007433 569610301 /nfs/dbraw/zinc/61/03/01/569610301.db2.gz GKKWODOUDDCIOF-UHFFFAOYSA-N 0 2 451.023 6.643 50 0 JKAALN O=C([O-])c1cc([NH+]2CCC(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000033007191 569615374 /nfs/dbraw/zinc/61/53/74/569615374.db2.gz APEMXQQNADARMD-UHFFFAOYSA-N 0 2 485.005 5.298 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])c1 ZINC000033007227 569615483 /nfs/dbraw/zinc/61/54/83/569615483.db2.gz GNMZNFXZBPKOBA-UHFFFAOYSA-N 0 2 478.614 5.262 50 0 JKAALN COc1cc(NS(=O)(=O)c2ccc(Cl)s2)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033007997 569615839 /nfs/dbraw/zinc/61/58/39/569615839.db2.gz RWYFAALJGNDELV-UHFFFAOYSA-N 0 2 479.992 5.073 50 0 JKAALN Cc1c(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cnn1C(F)F ZINC000033124037 569621717 /nfs/dbraw/zinc/62/17/17/569621717.db2.gz YDBVMTLOFNCRFD-UHFFFAOYSA-N 0 2 454.911 5.318 50 0 JKAALN CCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)c(Cl)c2)cn1 ZINC000033169102 569621752 /nfs/dbraw/zinc/62/17/52/569621752.db2.gz GQXGCXVXZZTGQH-UHFFFAOYSA-N 0 2 453.376 5.287 50 0 JKAALN Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000064774732 569627012 /nfs/dbraw/zinc/62/70/12/569627012.db2.gz PZHJXASBTNTXAS-SFHVURJKSA-N 0 2 499.596 5.233 50 0 JKAALN CCc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000064774734 569627028 /nfs/dbraw/zinc/62/70/28/569627028.db2.gz POHBBHROHMEGQW-KRWDZBQOSA-N 0 2 499.596 5.178 50 0 JKAALN CC(C)CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059775 569655046 /nfs/dbraw/zinc/65/50/46/569655046.db2.gz PVDSHBOAOWXYOL-UHFFFAOYSA-N 0 2 480.011 5.166 50 0 JKAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc1Cl ZINC000065098001 569661706 /nfs/dbraw/zinc/66/17/06/569661706.db2.gz XJZMAYIFNQVNGT-UHFFFAOYSA-N 0 2 482.370 5.581 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3C)c2)sc1C(=O)N1CCCC1 ZINC000065116931 569666899 /nfs/dbraw/zinc/66/68/99/569666899.db2.gz JCDUXSNLWHONIT-UHFFFAOYSA-N 0 2 482.052 5.179 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C(C)C)cc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117136 569667087 /nfs/dbraw/zinc/66/70/87/569667087.db2.gz BKEJBIIRMZKIAN-UHFFFAOYSA-N 0 2 489.688 5.730 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117115 569667097 /nfs/dbraw/zinc/66/70/97/569667097.db2.gz QUVLKZAFDGFNLQ-UHFFFAOYSA-N 0 2 496.079 5.569 50 0 JKAALN O=S(=O)(Nc1cccc(Br)c1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557631 569703243 /nfs/dbraw/zinc/70/32/43/569703243.db2.gz WYGBJBMHBRDJHW-UHFFFAOYSA-N 0 2 454.371 5.019 50 0 JKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(CCCc4ccccc4)C3=O)C2=O)c1C ZINC000035829431 569712872 /nfs/dbraw/zinc/71/28/72/569712872.db2.gz YCARUPASBAHNMM-PLRJNAJWSA-N 0 2 492.579 5.387 50 0 JKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(CCCc4ccccc4)C3=O)c2=O)c1C ZINC000035829431 569712873 /nfs/dbraw/zinc/71/28/73/569712873.db2.gz YCARUPASBAHNMM-PLRJNAJWSA-N 0 2 492.579 5.387 50 0 JKAALN Cc1c2ccc3ccccc3c2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000089568306 569718933 /nfs/dbraw/zinc/71/89/33/569718933.db2.gz RSXULVXPJUJBNT-UHFFFAOYSA-N 0 2 463.540 5.404 50 0 JKAALN COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc(C)c1-c1ccccc1 ZINC000095100155 569721713 /nfs/dbraw/zinc/72/17/13/569721713.db2.gz SOWLAHXTBIZKCJ-UHFFFAOYSA-N 0 2 467.399 6.331 50 0 JKAALN COC(=O)C[C@@H](c1ccc(Br)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113724 569732973 /nfs/dbraw/zinc/73/29/73/569732973.db2.gz AEKRXLDADGKGAT-KRWDZBQOSA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(Br)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113724 569732975 /nfs/dbraw/zinc/73/29/75/569732975.db2.gz AEKRXLDADGKGAT-KRWDZBQOSA-N 0 2 495.325 5.329 50 0 biogenic JKAALN COC(=O)C[C@H](c1cccc2ccccc21)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116263 569735217 /nfs/dbraw/zinc/73/52/17/569735217.db2.gz TTXPXVQSVVYHIM-HSZRJFAPSA-N 0 2 466.489 5.719 50 0 biogenic JKAALN COC(=O)C[C@@H](c1cccc2ccccc21)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116262 569735289 /nfs/dbraw/zinc/73/52/89/569735289.db2.gz TTXPXVQSVVYHIM-QHCPKHFHSA-N 0 2 466.489 5.719 50 0 biogenic JKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(F)cc1 ZINC000100079329 569752541 /nfs/dbraw/zinc/75/25/41/569752541.db2.gz JGMPLNOVZNZNGU-UHFFFAOYSA-N 0 2 454.505 5.405 50 0 JKAALN CCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 ZINC000100331725 569757588 /nfs/dbraw/zinc/75/75/88/569757588.db2.gz UMHLUXZETXYINC-UHFFFAOYSA-N 0 2 467.978 5.927 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl ZINC000100500954 569762724 /nfs/dbraw/zinc/76/27/24/569762724.db2.gz ITLOXLOWQQJSPT-BDYUSTAISA-N 0 2 499.014 6.327 50 0 JKAALN O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccccc1 ZINC000100544163 569764156 /nfs/dbraw/zinc/76/41/56/569764156.db2.gz AANPADBWYJHSEW-FGZHOGPDSA-N 0 2 453.485 6.685 50 0 JKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(N(C)C)cc2)c1=O ZINC000100706570 569767335 /nfs/dbraw/zinc/76/73/35/569767335.db2.gz XDTATKKUDZHFBS-UHFFFAOYSA-N 0 2 495.712 6.514 50 0 JKAALN Cc1cccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1C ZINC000100721372 569767580 /nfs/dbraw/zinc/76/75/80/569767580.db2.gz PISVECFSJKJLAU-LEAFIULHSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1ccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000100721613 569767781 /nfs/dbraw/zinc/76/77/81/569767781.db2.gz DARHRRKLYKFAEK-LSYYVWMOSA-N 0 2 477.516 5.375 50 0 JKAALN Cc1cc(C2C(=O)N(c3nc(-c4sccc4Cl)cs3)N=C2C)n(-c2ccc(F)cc2F)n1 ZINC000100912119 569775394 /nfs/dbraw/zinc/77/53/94/569775394.db2.gz QRNKGPSEHMNFNO-UHFFFAOYSA-N 0 2 489.960 6.164 50 0 JKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4sccc4Cl)cs3)c2=O)n(-c2ccc(F)cc2F)n1 ZINC000100912119 569775395 /nfs/dbraw/zinc/77/53/95/569775395.db2.gz QRNKGPSEHMNFNO-UHFFFAOYSA-N 0 2 489.960 6.164 50 0 JKAALN O=C(Nc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000036831629 569780875 /nfs/dbraw/zinc/78/08/75/569780875.db2.gz XKVJMJYAWAAVEP-UHFFFAOYSA-N 0 2 477.567 5.054 50 0 JKAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101494938 569799937 /nfs/dbraw/zinc/79/99/37/569799937.db2.gz LAWPGXBEVVHHFQ-JOCHJYFZSA-N 0 2 489.984 5.302 50 0 JKAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2ccc(Cl)cc2)C1 ZINC000101494938 569799939 /nfs/dbraw/zinc/79/99/39/569799939.db2.gz LAWPGXBEVVHHFQ-JOCHJYFZSA-N 0 2 489.984 5.302 50 0 JKAALN CC(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494870 569799972 /nfs/dbraw/zinc/79/99/72/569799972.db2.gz FKYYRRWOTBVZIC-RUZDIDTESA-N 0 2 497.620 5.772 50 0 JKAALN CC(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=Nc3ccccc3S2)cc1 ZINC000101494870 569799974 /nfs/dbraw/zinc/79/99/74/569799974.db2.gz FKYYRRWOTBVZIC-RUZDIDTESA-N 0 2 497.620 5.772 50 0 JKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=S ZINC000101495348 569800308 /nfs/dbraw/zinc/80/03/08/569800308.db2.gz XBDAMMUUZSEPLV-QGZVFWFLSA-N 0 2 488.432 5.279 50 0 JKAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c1=O ZINC000101495513 569800400 /nfs/dbraw/zinc/80/04/00/569800400.db2.gz QNFJUOFRYXVTCX-QFIPXVFZSA-N 0 2 463.603 5.524 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=O ZINC000101495513 569800402 /nfs/dbraw/zinc/80/04/02/569800402.db2.gz QNFJUOFRYXVTCX-QFIPXVFZSA-N 0 2 463.603 5.524 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000101501387 569800863 /nfs/dbraw/zinc/80/08/63/569800863.db2.gz VHGKUWNIOFFBDE-UHFFFAOYSA-N 0 2 468.966 5.243 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1 ZINC000101501839 569801008 /nfs/dbraw/zinc/80/10/08/569801008.db2.gz GFZXJYZWPMFZEI-UHFFFAOYSA-N 0 2 452.967 5.543 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1 ZINC000101501841 569801064 /nfs/dbraw/zinc/80/10/64/569801064.db2.gz KTZUGNKSPODCDI-UHFFFAOYSA-N 0 2 456.930 5.374 50 0 JKAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766613 569804677 /nfs/dbraw/zinc/80/46/77/569804677.db2.gz WLQXIXYLOXQXRX-QFIPXVFZSA-N 0 2 477.586 5.114 50 0 JKAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766613 569804678 /nfs/dbraw/zinc/80/46/78/569804678.db2.gz WLQXIXYLOXQXRX-QFIPXVFZSA-N 0 2 477.586 5.114 50 0 JKAALN CN(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 ZINC000101766639 569804860 /nfs/dbraw/zinc/80/48/60/569804860.db2.gz GCPQFBVECBSTMH-HSZRJFAPSA-N 0 2 490.629 5.171 50 0 JKAALN CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=Nc3ccccc3S2)cc1 ZINC000101766639 569804861 /nfs/dbraw/zinc/80/48/61/569804861.db2.gz GCPQFBVECBSTMH-HSZRJFAPSA-N 0 2 490.629 5.171 50 0 JKAALN O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=Nc2ccccc2S[C@@H](c2ccc(F)cc2)C1 ZINC000101766859 569804892 /nfs/dbraw/zinc/80/48/92/569804892.db2.gz VBYBUFBSLQDQHN-OAQYLSRUSA-N 0 2 493.947 5.382 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101767090 569804939 /nfs/dbraw/zinc/80/49/39/569804939.db2.gz GBFDEFSCHARRBH-NRFANRHFSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101767090 569804941 /nfs/dbraw/zinc/80/49/41/569804941.db2.gz GBFDEFSCHARRBH-NRFANRHFSA-N 0 2 497.642 5.787 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c(O)[nH]c1=S ZINC000101767166 569805054 /nfs/dbraw/zinc/80/50/54/569805054.db2.gz SSSBEDKYTOEETK-LJQANCHMSA-N 0 2 453.589 5.475 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=S ZINC000101767166 569805055 /nfs/dbraw/zinc/80/50/55/569805055.db2.gz SSSBEDKYTOEETK-LJQANCHMSA-N 0 2 453.589 5.475 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)c(C)c1 ZINC000101831437 569805492 /nfs/dbraw/zinc/80/54/92/569805492.db2.gz PPESTVMVBITBEB-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O ZINC000101831260 569805586 /nfs/dbraw/zinc/80/55/86/569805586.db2.gz PTOAOXOFPRWMFZ-UHFFFAOYSA-N 0 2 468.966 5.161 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccc(Cl)cc3)C2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832521 569805660 /nfs/dbraw/zinc/80/56/60/569805660.db2.gz YCXKRBKNNCXTMP-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(Cl)cc3)c2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832521 569805661 /nfs/dbraw/zinc/80/56/61/569805661.db2.gz YCXKRBKNNCXTMP-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN COc1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccc(Cl)cc4)C3=O)nc2C)c(OC)c1 ZINC000101832537 569805675 /nfs/dbraw/zinc/80/56/75/569805675.db2.gz HCHMVMYTEAKCMJ-UHFFFAOYSA-N 0 2 498.992 5.165 50 0 JKAALN COc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2C)c(OC)c1 ZINC000101832537 569805676 /nfs/dbraw/zinc/80/56/76/569805676.db2.gz HCHMVMYTEAKCMJ-UHFFFAOYSA-N 0 2 498.992 5.165 50 0 JKAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc2ccccc2c1 ZINC000101835219 569805774 /nfs/dbraw/zinc/80/57/74/569805774.db2.gz HAIGQJDNAKTFFI-RUZDIDTESA-N 0 2 479.565 5.288 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2c(F)cccc2Cl)CC(c2ccccc2)=N3)cc1 ZINC000101837254 569806164 /nfs/dbraw/zinc/80/61/64/569806164.db2.gz PUELRIRWKNMLSO-NRFANRHFSA-N 0 2 495.967 5.236 50 0 JKAALN Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1 ZINC000040549324 569830211 /nfs/dbraw/zinc/83/02/11/569830211.db2.gz ZVFRZXBBNKHPHA-UHFFFAOYSA-N 0 2 486.915 5.995 50 0 JKAALN Cc1ccc(C(=O)[C@H](C)[C@H]2c3cc(Br)ccc3OC(=O)[C@H]2C(=O)c2ccccc2)cc1 ZINC000103194579 569833769 /nfs/dbraw/zinc/83/37/69/569833769.db2.gz WFAVJZATFYOORT-UZFJHSOTSA-N 0 2 477.354 5.778 50 0 JKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccccc2)c1=O ZINC000138043917 569865667 /nfs/dbraw/zinc/86/56/67/569865667.db2.gz DTBXPUURHCNTDH-UHFFFAOYSA-N 0 2 452.643 5.624 50 0 JKAALN Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)c(C)c1 ZINC000229955902 570042594 /nfs/dbraw/zinc/04/25/94/570042594.db2.gz WHEUFGRVKOTSBF-KJYTXNCISA-N 0 2 462.549 5.816 50 0 JKAALN CC(C)Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)c1=O ZINC000253407552 570097251 /nfs/dbraw/zinc/09/72/51/570097251.db2.gz JYTBCMHXDJDBRL-NRFANRHFSA-N 0 2 467.521 5.035 50 0 biogenic JKAALN O=C1C[C@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253413185 570098197 /nfs/dbraw/zinc/09/81/97/570098197.db2.gz UBTDYWNWIBWLHO-MRXNPFEDSA-N 0 2 486.863 5.366 50 0 biogenic JKAALN O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253623674 570105223 /nfs/dbraw/zinc/10/52/23/570105223.db2.gz FMCAAZWYLLYYCW-INIZCTEOSA-N 0 2 485.879 5.514 50 0 biogenic JKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000263619529 570173669 /nfs/dbraw/zinc/17/36/69/570173669.db2.gz ZCFZKRHJFSHMDV-UHFFFAOYSA-N 0 2 496.006 5.372 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5c(c4O)[C@@H](C)CC6)c(=O)n1c23 ZINC000390834973 570185506 /nfs/dbraw/zinc/18/55/06/570185506.db2.gz YLGBEUPDIBQUFV-QWHCGFSZSA-N 0 2 477.507 5.697 50 0 JKAALN C[C@@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 ZINC000390834971 570185551 /nfs/dbraw/zinc/18/55/51/570185551.db2.gz YLGBEUPDIBQUFV-CHWSQXEVSA-N 0 2 477.507 5.697 50 0 JKAALN O=C(NCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)s1)c1ccc(Cl)cc1 ZINC000001034289 194006801 /nfs/dbraw/zinc/00/68/01/194006801.db2.gz LHGVTUSUFGKLOE-UHFFFAOYSA-N 0 2 490.050 5.123 50 0 JKAALN O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000001034290 194006961 /nfs/dbraw/zinc/00/69/61/194006961.db2.gz NJPUGTGMZPYGPF-UHFFFAOYSA-N 0 2 457.499 5.213 50 0 JKAALN CSc1nccc(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)n1 ZINC000001040305 194007889 /nfs/dbraw/zinc/00/78/89/194007889.db2.gz FSESINOLYNLIPB-UHFFFAOYSA-N 0 2 499.483 5.765 50 0 JKAALN COc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000001047086 194008955 /nfs/dbraw/zinc/00/89/55/194008955.db2.gz YTHGEZFXLQYESD-UHFFFAOYSA-N 0 2 492.359 5.795 50 0 JKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)no1 ZINC000001116391 194030202 /nfs/dbraw/zinc/03/02/02/194030202.db2.gz UHCYCHHRWKDDJI-QHCPKHFHSA-N 0 2 479.583 5.256 50 0 JKAALN O=S(=O)(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001137178 194042404 /nfs/dbraw/zinc/04/24/04/194042404.db2.gz PSHGXVMRTUMDGH-UHFFFAOYSA-N 0 2 491.805 5.248 50 0 JKAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001142609 194045699 /nfs/dbraw/zinc/04/56/99/194045699.db2.gz GDFYHVUBOOADRJ-UHFFFAOYSA-N 0 2 491.805 5.248 50 0 JKAALN O=C(C[C@]1(O)C(=O)N(Cc2ccc3ccccc3c2)c2ccc(Br)cc21)c1ccccc1 ZINC000001320515 194084083 /nfs/dbraw/zinc/08/40/83/194084083.db2.gz JIVXVFHQDXOYSN-HHHXNRCGSA-N 0 2 486.365 5.610 50 0 JKAALN Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1 ZINC000001320458 194084096 /nfs/dbraw/zinc/08/40/96/194084096.db2.gz IWTLDUBGBROITK-AREMUKBSSA-N 0 2 496.401 5.790 50 0 JKAALN O=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2c(Cl)cccc2Cl)n1 ZINC000001324103 194085010 /nfs/dbraw/zinc/08/50/10/194085010.db2.gz WVVKVHIEVJVDPH-UHFFFAOYSA-N 0 2 459.333 5.428 50 0 JKAALN CCCc1cc2c(cc1OCc1ccc(OC)cc1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001322817 194085014 /nfs/dbraw/zinc/08/50/14/194085014.db2.gz JBVOUIPUTRETSL-UHFFFAOYSA-N 0 2 458.510 5.771 50 0 biogenic JKAALN CCCc1cc2c(cc1OCc1cccc(OC)c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001322117 194085191 /nfs/dbraw/zinc/08/51/91/194085191.db2.gz BPKMDWPTGGJWSV-UHFFFAOYSA-N 0 2 458.510 5.771 50 0 biogenic JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000001388544 194113877 /nfs/dbraw/zinc/11/38/77/194113877.db2.gz GBGCOUCASQTPCA-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000001388544 194113879 /nfs/dbraw/zinc/11/38/79/194113879.db2.gz GBGCOUCASQTPCA-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000001388536 194113932 /nfs/dbraw/zinc/11/39/32/194113932.db2.gz OGKOIQBBYSVDKG-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1ccccc1Cn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000001391865 194114302 /nfs/dbraw/zinc/11/43/02/194114302.db2.gz RREDJCXGRWFIJL-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN Cc1ccccc1Cn1cnc2c1cc(C)c(C)c2NS(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000001391865 194114304 /nfs/dbraw/zinc/11/43/04/194114304.db2.gz RREDJCXGRWFIJL-UHFFFAOYSA-N 0 2 474.413 6.117 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(F)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404620 194115619 /nfs/dbraw/zinc/11/56/19/194115619.db2.gz YABVJUILBVOPKY-XMMPIXPASA-N 0 2 492.348 6.127 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404627 194115633 /nfs/dbraw/zinc/11/56/33/194115633.db2.gz FHFJVLRVCLDPKH-XMMPIXPASA-N 0 2 492.348 6.127 50 0 JKAALN O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)Nc2ccccc2)cc1 ZINC000001434843 194120332 /nfs/dbraw/zinc/12/03/32/194120332.db2.gz XYNSCBYYBKBFRC-UHFFFAOYSA-N 0 2 474.323 5.319 50 0 JKAALN C[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000001441227 194121316 /nfs/dbraw/zinc/12/13/16/194121316.db2.gz FHUXCSWUJDKAFP-ITEAAPOESA-N 0 2 463.327 5.470 50 0 JKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001445900 194122537 /nfs/dbraw/zinc/12/25/37/194122537.db2.gz YBIFMJXYVPCMSO-HSZRJFAPSA-N 0 2 478.321 5.737 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Nc2ccccc2)cc1)c1ccccc1 ZINC000003187820 194236503 /nfs/dbraw/zinc/23/65/03/194236503.db2.gz DOCUOWBFRXPYGV-UHFFFAOYSA-N 0 2 467.554 5.918 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2Cl)cc1 ZINC000003259689 194254547 /nfs/dbraw/zinc/25/45/47/194254547.db2.gz TZQUFZAWVWIGID-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN O=C(Nc1ccc(Oc2cccc3cccnc32)cc1)c1cc(Br)cc(Cl)c1O ZINC000004015699 194369778 /nfs/dbraw/zinc/36/97/78/194369778.db2.gz DMGUFSALAWTWEJ-UHFFFAOYSA-N 0 2 469.722 6.401 50 0 JKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(Cl)cc2)c(OC)c1 ZINC000009679022 194884004 /nfs/dbraw/zinc/88/40/04/194884004.db2.gz LPUFMTDEMFWHJA-RUZDIDTESA-N 0 2 459.933 5.806 50 0 JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccc(O)cc2)N1c1ccc(Cl)cc1 ZINC000009678980 194884088 /nfs/dbraw/zinc/88/40/88/194884088.db2.gz VAPVVKZMILRUSW-QFIPXVFZSA-N 0 2 480.749 5.948 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc32)ccc1N1CCOCC1 ZINC000009891867 195015425 /nfs/dbraw/zinc/01/54/25/195015425.db2.gz WPPXOFFMIIXILK-UHFFFAOYSA-N 0 2 486.543 5.705 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2cc(Cl)ccc2OCc2ccccc2Cl)ccc1N1CCOCC1 ZINC000009891866 195015477 /nfs/dbraw/zinc/01/54/77/195015477.db2.gz BFEPVCZAHSVQJG-UHFFFAOYSA-N 0 2 487.383 5.719 50 0 JKAALN O=C([O-])c1cc([NH2+]Cc2c(OCc3ccccc3F)ccc3ccccc32)ccc1N1CCOCC1 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/nfs/dbraw/zinc/24/37/29/195243729.db2.gz FUGNYFJVUPQXCC-IRLDBZIGSA-N 0 2 474.611 5.234 50 0 JKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903888 195243737 /nfs/dbraw/zinc/24/37/37/195243737.db2.gz YVXXPJKXKKWJHN-GMAHTHKFSA-N 0 2 488.638 5.543 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000020903855 195243743 /nfs/dbraw/zinc/24/37/43/195243743.db2.gz UPVORHSYWQUVQE-PZJWPPBQSA-N 0 2 495.029 5.579 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020903657 195243803 /nfs/dbraw/zinc/24/38/03/195243803.db2.gz FUFRCZQMPBCVDK-DHIUTWEWSA-N 0 2 490.535 5.143 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020903941 195244119 /nfs/dbraw/zinc/24/41/19/195244119.db2.gz SRJFOPWGCHJJJC-TZIWHRDSSA-N 0 2 495.029 5.579 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)c(C)c1 ZINC000020903905 195244134 /nfs/dbraw/zinc/24/41/34/195244134.db2.gz JOBWVSIHHMSWIT-JTHBVZDNSA-N 0 2 488.638 5.543 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3C)S2)cc1 ZINC000020904010 195244275 /nfs/dbraw/zinc/24/42/75/195244275.db2.gz KWVIDDUQKZMZEX-LOSJGSFVSA-N 0 2 482.609 5.481 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903915 195244333 /nfs/dbraw/zinc/24/43/33/195244333.db2.gz JYBBSGQVXULRSY-CTNGQTDRSA-N 0 2 496.564 5.204 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020904068 195244399 /nfs/dbraw/zinc/24/43/99/195244399.db2.gz FAEVDRSJQNQACI-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN CC[NH+](CC)c1ccc([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c(C)c1 ZINC000020977852 195258573 /nfs/dbraw/zinc/25/85/73/195258573.db2.gz ZXAZPRJZUKRUES-UHFFFAOYSA-N 0 2 459.515 5.377 50 0 JKAALN CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000020468032 519010200 /nfs/dbraw/zinc/01/02/00/519010200.db2.gz BNKXIYMMDDGFFO-LICLKQGHSA-N 0 2 486.597 5.380 50 0 JKAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)s1 ZINC000033306444 519702263 /nfs/dbraw/zinc/70/22/63/519702263.db2.gz DCSOOJDOCCGBHF-VMPITWQZSA-N 0 2 496.408 5.045 50 0 JKAALN CC(=O)Nc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016348363 519727382 /nfs/dbraw/zinc/72/73/82/519727382.db2.gz KYLDCJDFSFAKRJ-UHFFFAOYSA-N 0 2 481.965 5.094 50 0 JKAALN CCCOc1ccc(Br)cc1/C=C1/C[N@H+](CC)Cc2c1nc1ccccc1c2C(=O)[O-] ZINC000033466632 520323896 /nfs/dbraw/zinc/32/38/96/520323896.db2.gz LBILXYKPAXDZOF-ATVHPVEESA-N 0 2 481.390 5.860 50 0 JKAALN CCCOc1ccc(Br)cc1/C=C1/C[N@@H+](CC)Cc2c1nc1ccccc1c2C(=O)[O-] ZINC000033466632 520323903 /nfs/dbraw/zinc/32/39/03/520323903.db2.gz LBILXYKPAXDZOF-ATVHPVEESA-N 0 2 481.390 5.860 50 0 JKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2)N(c2ccc(OCC)cc2)C3=O)cc1 ZINC000012411960 520813159 /nfs/dbraw/zinc/81/31/59/520813159.db2.gz MYNLPLHXYOVARK-MHZLTWQESA-N 0 2 469.541 5.633 50 0 JKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1 ZINC000006146294 520863441 /nfs/dbraw/zinc/86/34/41/520863441.db2.gz GTWXJLNRYXMWME-UHFFFAOYSA-N 0 2 489.391 5.209 50 0 JKAALN CCCCOc1ccc(C(=O)Nc2nc3c(s2)Cc2c-3c(OC)ccc2Br)cc1 ZINC000020439908 520871105 /nfs/dbraw/zinc/87/11/05/520871105.db2.gz VOCLYBDAIDIUDA-UHFFFAOYSA-N 0 2 473.392 5.917 50 0 JKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000012411858 521038395 /nfs/dbraw/zinc/03/83/95/521038395.db2.gz YVKPKYZPXJNSMC-RUZDIDTESA-N 0 2 453.498 5.012 50 0 JKAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(Br)c2)s1 ZINC000033306582 521195228 /nfs/dbraw/zinc/19/52/28/521195228.db2.gz LAOZGLSAESMRBQ-VQHVLOKHSA-N 0 2 496.408 5.127 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2F)cc1 ZINC000012411004 521484689 /nfs/dbraw/zinc/48/46/89/521484689.db2.gz YGAIOCARCXHEPC-RUZDIDTESA-N 0 2 471.488 5.151 50 0 JKAALN COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000008618181 522419300 /nfs/dbraw/zinc/41/93/00/522419300.db2.gz XCAFWAFVVZMKID-UHFFFAOYSA-N 0 2 464.008 5.953 50 0 JKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000045992803 522438879 /nfs/dbraw/zinc/43/88/79/522438879.db2.gz PQUPAWBUCCNQHI-UHFFFAOYSA-N 0 2 479.579 6.103 50 0 JKAALN COc1ccc(C)cc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCCC3)c(C)c2cc(C)c1C ZINC000065011010 523843968 /nfs/dbraw/zinc/84/39/68/523843968.db2.gz VZYICLCBGLJMBU-UHFFFAOYSA-N 0 2 484.618 5.492 50 0 JKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490516 523877257 /nfs/dbraw/zinc/87/72/57/523877257.db2.gz PMZIJCWGJMPKOH-DQEYMECFSA-N 0 2 498.608 5.182 50 0 JKAALN CCc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491108 523976118 /nfs/dbraw/zinc/97/61/18/523976118.db2.gz WAWSZYVLBWRDHO-IZZNHLLZSA-N 0 2 496.636 5.735 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491362 524231947 /nfs/dbraw/zinc/23/19/47/524231947.db2.gz RFKWSGVFUOSRTI-IZZNHLLZSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491379 524232378 /nfs/dbraw/zinc/23/23/78/524232378.db2.gz JJNDZQDBMDYEGU-IZZNHLLZSA-N 0 2 496.636 5.790 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491292 524232428 /nfs/dbraw/zinc/23/24/28/524232428.db2.gz MKUCQXDKIATBCF-ZEQRLZLVSA-N 0 2 468.582 5.173 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490909 524232885 /nfs/dbraw/zinc/23/28/85/524232885.db2.gz PRQBMWDCXLIRBN-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491310 524233046 /nfs/dbraw/zinc/23/30/46/524233046.db2.gz WJTOREZOMXVFAD-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491369 524233494 /nfs/dbraw/zinc/23/34/94/524233494.db2.gz QNOOUJXNHXMFRN-FTJBHMTQSA-N 0 2 496.636 5.790 50 0 JKAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c2oc(C(=O)N3CCCC3)c(C)c2cc(C)c1C ZINC000065010524 524246377 /nfs/dbraw/zinc/24/63/77/524246377.db2.gz ZAEVDRRSIPJLSZ-UHFFFAOYSA-N 0 2 476.982 5.057 50 0 JKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491300 524524397 /nfs/dbraw/zinc/52/43/97/524524397.db2.gz SZBVYAZTNGMYMI-LOSJGSFVSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000020491133 524601776 /nfs/dbraw/zinc/60/17/76/524601776.db2.gz SAZGWNLKRXGCIY-NOZRDPDXSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000020491135 524602917 /nfs/dbraw/zinc/60/29/17/524602917.db2.gz SAZGWNLKRXGCIY-ILBGXUMGSA-N 0 2 498.608 5.182 50 0 JKAALN COc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000013347425 524617908 /nfs/dbraw/zinc/61/79/08/524617908.db2.gz QMFBFEPWFAUPJL-UHFFFAOYSA-N 0 2 468.560 5.058 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)n(C)c1C ZINC000065008789 524640704 /nfs/dbraw/zinc/64/07/04/524640704.db2.gz QRUJUYWMVFHHLY-UHFFFAOYSA-N 0 2 474.007 5.587 50 0 JKAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)cs3)n(C)c2C)c1 ZINC000065008846 524869488 /nfs/dbraw/zinc/86/94/88/524869488.db2.gz WSUJEUREOJDTTF-UHFFFAOYSA-N 0 2 487.578 5.081 50 0 JKAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)cc2)c1 ZINC000033169243 524878383 /nfs/dbraw/zinc/87/83/83/524878383.db2.gz PETZDKDEHJRQIC-UHFFFAOYSA-N 0 2 460.964 5.435 50 0 JKAALN Cc1cc(Cl)ccc1OCc1nc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)no1 ZINC000021702605 524905854 /nfs/dbraw/zinc/90/58/54/524905854.db2.gz CYJKTZPURJPGMP-UHFFFAOYSA-N 0 2 461.952 5.140 50 0 JKAALN C[C@@H]1CN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)C[C@H](C)O1 ZINC000012488453 525058886 /nfs/dbraw/zinc/05/88/86/525058886.db2.gz ZGMWEOIPDRSFJC-JKDFXYPNSA-N 0 2 479.389 5.262 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490831 525092784 /nfs/dbraw/zinc/09/27/84/525092784.db2.gz ALQWDMBEPRYOOZ-CLJLJLNGSA-N 0 2 496.636 5.790 50 0 JKAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc43)cc2s1 ZINC000021883086 525228046 /nfs/dbraw/zinc/22/80/46/525228046.db2.gz ZVEZDIDZRODYAJ-UHFFFAOYSA-N 0 2 492.557 5.274 50 0 JKAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)cc2s1 ZINC000021883080 525228955 /nfs/dbraw/zinc/22/89/55/525228955.db2.gz XNVSUVVRNXSGGM-UHFFFAOYSA-N 0 2 474.567 5.135 50 0 JKAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C)[nH]c2=O)c1 ZINC000021882758 525246969 /nfs/dbraw/zinc/24/69/69/525246969.db2.gz GQDGSTNATGSRJT-GOSISDBHSA-N 0 2 499.596 5.233 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccc(C)cc4C)ccc3s2)cc1 ZINC000013347521 525618154 /nfs/dbraw/zinc/61/81/54/525618154.db2.gz AWAHZTCHBVUIAS-UHFFFAOYSA-N 0 2 466.588 5.666 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000006142865 525619003 /nfs/dbraw/zinc/61/90/03/525619003.db2.gz JIFAVNUXXAYZSW-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(F)cc2)cc1 ZINC000012252757 525633792 /nfs/dbraw/zinc/63/37/92/525633792.db2.gz GVEDYBIJONRMSV-UHFFFAOYSA-N 0 2 481.574 5.088 50 0 JKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(F)cc2)cc1 ZINC000012252757 525633796 /nfs/dbraw/zinc/63/37/96/525633796.db2.gz GVEDYBIJONRMSV-UHFFFAOYSA-N 0 2 481.574 5.088 50 0 JKAALN COc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)c(C)c3)sc2c1 ZINC000033289297 525655894 /nfs/dbraw/zinc/65/58/94/525655894.db2.gz HKCGPDJBYXDGKO-UHFFFAOYSA-N 0 2 450.994 5.796 50 0 JKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020491114 525791918 /nfs/dbraw/zinc/79/19/18/525791918.db2.gz 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50 0 JKAALN Cc1ccc(N(CCOC(=O)c2ccc(Cl)c(Cl)c2)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000000681989 553754072 /nfs/dbraw/zinc/75/40/72/553754072.db2.gz KKLXGKWHTASIEM-UHFFFAOYSA-N 0 2 489.380 5.114 50 0 JKAALN CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000682010 553754109 /nfs/dbraw/zinc/75/41/09/553754109.db2.gz SJKFBDWWDXGBGV-UHFFFAOYSA-N 0 2 472.994 5.190 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000000826533 553788346 /nfs/dbraw/zinc/78/83/46/553788346.db2.gz DYKRZCDJPHQHCM-UHFFFAOYSA-N 0 2 481.261 5.983 50 0 JKAALN CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3Cl)cc2)c(Cl)c1 ZINC000000826339 553788368 /nfs/dbraw/zinc/78/83/68/553788368.db2.gz VUAMZYZCYKWXNO-UHFFFAOYSA-N 0 2 499.354 5.415 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1 ZINC000000939277 553875810 /nfs/dbraw/zinc/87/58/10/553875810.db2.gz MBXBAQKGWCXTKR-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(NC(=O)OC)c21 ZINC000000978598 553889963 /nfs/dbraw/zinc/88/99/63/553889963.db2.gz MPVBPFWCTACMTQ-UHFFFAOYSA-N 0 2 493.379 5.294 50 0 JKAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000001178574 553927328 /nfs/dbraw/zinc/92/73/28/553927328.db2.gz VKUPHZGGTYKYQZ-HAHDFKILSA-N 0 2 482.467 5.770 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc21)c1ccc(Cl)cc1 ZINC000001776144 553987803 /nfs/dbraw/zinc/98/78/03/553987803.db2.gz PGFLKHUPXLJVNM-UHFFFAOYSA-N 0 2 460.946 5.981 50 0 JKAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)s1 ZINC000001779614 553988219 /nfs/dbraw/zinc/98/82/19/553988219.db2.gz WMBHQKKKQODTML-UHFFFAOYSA-N 0 2 479.008 5.022 50 0 JKAALN COc1ccc2c(c1)c(C(=O)COc1cc(O)c3c(=O)cc(-c4ccccc4)oc3c1)c(C)n2C ZINC000002116600 554053672 /nfs/dbraw/zinc/05/36/72/554053672.db2.gz HDARERIBHIGFQK-UHFFFAOYSA-N 0 2 469.493 5.236 50 0 biogenic JKAALN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 ZINC000002269346 554126178 /nfs/dbraw/zinc/12/61/78/554126178.db2.gz IEVXOSRZAHNJIP-UHFFFAOYSA-N 0 2 489.409 6.207 50 0 JKAALN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 ZINC000002269518 554126226 /nfs/dbraw/zinc/12/62/26/554126226.db2.gz KQBNVKNZKCVOOB-SSEXGKCCSA-N 0 2 470.012 7.394 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 ZINC000002374558 554172705 /nfs/dbraw/zinc/17/27/05/554172705.db2.gz YNLACUJTVDNZDN-UHFFFAOYSA-N 0 2 468.538 5.967 50 0 JKAALN CC[C@H](NC(=O)c1cc(Cl)c(C)c(Cl)c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC ZINC000002385108 554177343 /nfs/dbraw/zinc/17/73/43/554177343.db2.gz AXOAKZFQANXHKD-JOCHJYFZSA-N 0 2 494.503 7.928 50 0 JKAALN Cc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)ccc1Br ZINC000002397949 554183927 /nfs/dbraw/zinc/18/39/27/554183927.db2.gz OZOVQCPIHLPOFG-UHFFFAOYSA-N 0 2 487.354 5.384 50 0 JKAALN CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002411804 554192336 /nfs/dbraw/zinc/19/23/36/554192336.db2.gz JZTYCTPHAOYGIO-UHFFFAOYSA-N 0 2 466.994 6.170 50 0 JKAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000002429087 554203802 /nfs/dbraw/zinc/20/38/02/554203802.db2.gz HFUBQEKNRUKJGU-UHFFFAOYSA-N 0 2 490.585 5.358 50 0 JKAALN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 ZINC000002476104 554225211 /nfs/dbraw/zinc/22/52/11/554225211.db2.gz QMRBIBYOKMUPSC-UHFFFAOYSA-N 0 2 488.660 5.277 50 0 JKAALN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC ZINC000002475893 554225235 /nfs/dbraw/zinc/22/52/35/554225235.db2.gz SYGTWAUQXVWOFG-YOEHRIQHSA-N 0 2 486.922 5.230 50 0 JKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2C)cc1 ZINC000002605581 554240718 /nfs/dbraw/zinc/24/07/18/554240718.db2.gz SNVNRIDDSBMETN-UHFFFAOYSA-N 0 2 499.390 5.254 50 0 JKAALN Cc1cc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1C(C)C ZINC000002617849 554242212 /nfs/dbraw/zinc/24/22/12/554242212.db2.gz MIRWRDSSTISECC-UHFFFAOYSA-N 0 2 469.588 5.303 50 0 JKAALN CCc1cccc(CC)c1-n1c(SCc2nc(=O)c3sccc3[nH]2)nnc1-c1cccnc1 ZINC000002658871 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ZINC000009679166 555404137 /nfs/dbraw/zinc/40/41/37/555404137.db2.gz PMIDRWNGQCDSLC-HSZRJFAPSA-N 0 2 478.777 6.551 50 0 JKAALN COC(=O)c1ccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679150 555404185 /nfs/dbraw/zinc/40/41/85/555404185.db2.gz XTXWKXXJXLVBNG-DEOSSOPVSA-N 0 2 457.917 5.575 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679175 555404204 /nfs/dbraw/zinc/40/42/04/555404204.db2.gz PNHJOPAQOKHXNV-QHCPKHFHSA-N 0 2 462.322 6.037 50 0 JKAALN COc1ccccc1[C@H]1c2c([nH]nc2-c2ccc(Br)cc2)C(=O)N1c1ccc(C)cc1 ZINC000009679165 555404214 /nfs/dbraw/zinc/40/42/14/555404214.db2.gz VOYINJPYDBKWEH-DEOSSOPVSA-N 0 2 474.358 5.906 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679143 555404251 /nfs/dbraw/zinc/40/42/51/555404251.db2.gz DWLFFWUJQCLBCD-HSZRJFAPSA-N 0 2 478.777 6.551 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(OC)cc2)cc1 ZINC000009679210 555404667 /nfs/dbraw/zinc/40/46/67/555404667.db2.gz SXTOMCHCJYHJRO-RUZDIDTESA-N 0 2 453.498 5.012 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2F)cc1 ZINC000009679177 555404731 /nfs/dbraw/zinc/40/47/31/555404731.db2.gz XWHNCELRFXRXOW-HSZRJFAPSA-N 0 2 462.322 6.037 50 0 JKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc(O)c2)cc1 ZINC000009679205 555404810 /nfs/dbraw/zinc/40/48/10/555404810.db2.gz BPXHHYFCSGWWRS-QHCPKHFHSA-N 0 2 460.331 5.603 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(F)cc2)cc1 ZINC000009679260 555405346 /nfs/dbraw/zinc/40/53/46/555405346.db2.gz LHRDBNZMYSOSJA-RUZDIDTESA-N 0 2 455.489 5.451 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009679291 555405359 /nfs/dbraw/zinc/40/53/59/555405359.db2.gz LTKWNVRMUCOUNL-HHHXNRCGSA-N 0 2 481.552 5.710 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679281 555405437 /nfs/dbraw/zinc/40/54/37/555405437.db2.gz OYWMOGYSSRXXFT-SANMLTNESA-N 0 2 495.535 5.098 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009679384 555405818 /nfs/dbraw/zinc/40/58/18/555405818.db2.gz RTCPRYNBARIJJY-MHZLTWQESA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2OC)cc1 ZINC000009679391 555405895 /nfs/dbraw/zinc/40/58/95/555405895.db2.gz OYRCCUNCFFSLNM-MHZLTWQESA-N 0 2 497.551 5.411 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000009679469 555406284 /nfs/dbraw/zinc/40/62/84/555406284.db2.gz PTHPHFJNFMMMRR-AREMUKBSSA-N 0 2 483.524 5.108 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009679532 555406484 /nfs/dbraw/zinc/40/64/84/555406484.db2.gz DCRYLQKJZVOQEQ-VWLOTQADSA-N 0 2 455.514 5.720 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679569 555406766 /nfs/dbraw/zinc/40/67/66/555406766.db2.gz PBNGNLBEGSUTFF-JOCHJYFZSA-N 0 2 463.946 5.718 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(OC)cc2)cc1 ZINC000009679562 555406805 /nfs/dbraw/zinc/40/68/05/555406805.db2.gz XZSHBRYBQFQNKR-HSZRJFAPSA-N 0 2 459.527 5.073 50 0 JKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](Sc1ccccc1)c1ccccc1 ZINC000009680328 555408240 /nfs/dbraw/zinc/40/82/40/555408240.db2.gz GXPVXZXOLRVVKU-OAQYLSRUSA-N 0 2 481.624 5.416 50 0 JKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)=NC2=O)cc1F ZINC000009597345 555414072 /nfs/dbraw/zinc/41/40/72/555414072.db2.gz QSYDBQPPEJAVHQ-DNQXCXABSA-N 0 2 486.572 5.312 50 0 JKAALN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000009601654 555426793 /nfs/dbraw/zinc/42/67/93/555426793.db2.gz QIBGGEZFDFZCHO-UHFFFAOYSA-N 0 2 483.391 5.499 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCc3ccccc3)cc2)C1 ZINC000009631487 555460485 /nfs/dbraw/zinc/46/04/85/555460485.db2.gz JJWDFMYUDDAENF-CJLVFECKSA-N 0 2 450.538 5.888 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCc3ccccc3)cc2)C1 ZINC000009631487 555460489 /nfs/dbraw/zinc/46/04/89/555460489.db2.gz JJWDFMYUDDAENF-CJLVFECKSA-N 0 2 450.538 5.888 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccc(C)cc4)nn3cnc1O2 ZINC000013557296 555494221 /nfs/dbraw/zinc/49/42/21/555494221.db2.gz QJIHIFSVHAMKIO-JOCHJYFZSA-N 0 2 460.497 5.473 50 0 JKAALN COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3cc(C)c(Cl)cc3OC)nc2c1 ZINC000009858032 555559403 /nfs/dbraw/zinc/55/94/03/555559403.db2.gz RCYCMLREVDICEE-UHFFFAOYSA-N 0 2 484.965 5.153 50 0 JKAALN COc1ccc(Cl)cc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009858085 555559727 /nfs/dbraw/zinc/55/97/27/555559727.db2.gz IQYJDEHUZWVCHN-UHFFFAOYSA-N 0 2 468.966 5.453 50 0 JKAALN COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O ZINC000013739505 555607026 /nfs/dbraw/zinc/60/70/26/555607026.db2.gz RSFLVXHYRLNIHJ-FQEVSTJZSA-N 0 2 477.460 5.745 50 0 JKAALN COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 ZINC000013739502 555607073 /nfs/dbraw/zinc/60/70/73/555607073.db2.gz HKFTXDIIGVZBSW-HXUWFJFHSA-N 0 2 461.461 6.039 50 0 JKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccc(Cl)cc4)nn3cnc1O2 ZINC000013813424 555628841 /nfs/dbraw/zinc/62/88/41/555628841.db2.gz BMUCQKPXUFDCGO-NRFANRHFSA-N 0 2 480.915 5.818 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020134695 555659372 /nfs/dbraw/zinc/65/93/72/555659372.db2.gz WHTNLKANVWOZRW-PKTZIBPZSA-N 0 2 489.000 5.518 50 0 JKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1Cl ZINC000020134678 555659421 /nfs/dbraw/zinc/65/94/21/555659421.db2.gz WINUGKLXBDRAPD-PKTZIBPZSA-N 0 2 489.000 5.518 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020134692 555659445 /nfs/dbraw/zinc/65/94/45/555659445.db2.gz WHTNLKANVWOZRW-DHIUTWEWSA-N 0 2 489.000 5.518 50 0 JKAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000011265455 555770105 /nfs/dbraw/zinc/77/01/05/555770105.db2.gz RLABJOMFLFAHGA-UHFFFAOYSA-N 0 2 465.600 5.050 50 0 JKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCCC3=CCCCC3)[nH]2)cc1 ZINC000012112510 555909355 /nfs/dbraw/zinc/90/93/55/555909355.db2.gz OPPGEEDGVYBYEX-UHFFFAOYSA-N 0 2 495.670 5.317 50 0 JKAALN Cc1ccc(-c2nc(SCC(=O)NCCC3=CCCCC3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112510 555909357 /nfs/dbraw/zinc/90/93/57/555909357.db2.gz OPPGEEDGVYBYEX-UHFFFAOYSA-N 0 2 495.670 5.317 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccc(Cl)cc3)C2=O)sc1C(=O)Nc1ccccc1F ZINC000015671513 555928617 /nfs/dbraw/zinc/92/86/17/555928617.db2.gz JVGVVMVIUORANQ-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(Cl)cc3)c2=O)sc1C(=O)Nc1ccccc1F ZINC000015671513 555928621 /nfs/dbraw/zinc/92/86/21/555928621.db2.gz JVGVVMVIUORANQ-UHFFFAOYSA-N 0 2 456.930 5.287 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)c1sc(N2N=C(C)C(Cc3ccccc3)C2=O)nc1C ZINC000015671499 555928775 /nfs/dbraw/zinc/92/87/75/555928775.db2.gz JVJQEBXWZRPDCS-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN COc1ccc(Cl)cc1NC(=O)c1sc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)nc1C ZINC000015671499 555928778 /nfs/dbraw/zinc/92/87/78/555928778.db2.gz JVJQEBXWZRPDCS-UHFFFAOYSA-N 0 2 468.966 5.156 50 0 JKAALN Oc1c(Br)cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1Br ZINC000012311375 555949680 /nfs/dbraw/zinc/94/96/80/555949680.db2.gz OQTIXXLKBDCMKB-LJQANCHMSA-N 0 2 471.152 5.906 50 0 JKAALN C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012380820 555969434 /nfs/dbraw/zinc/96/94/34/555969434.db2.gz JJCWPJGSCGYDJY-KRWDZBQOSA-N 0 2 479.583 5.017 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(Cl)c1C ZINC000015858786 556025965 /nfs/dbraw/zinc/02/59/65/556025965.db2.gz ZXIBIOUEIGCQSI-UHFFFAOYSA-N 0 2 470.957 5.682 50 0 JKAALN CC(=O)c1cccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)c1 ZINC000015858772 556025983 /nfs/dbraw/zinc/02/59/83/556025983.db2.gz HVWCONDUZMKKJQ-UHFFFAOYSA-N 0 2 460.559 5.092 50 0 JKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)Nc1cccc(C)c1 ZINC000015858757 556025999 /nfs/dbraw/zinc/02/59/99/556025999.db2.gz SCRZOELQWRDPBS-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)Nc1cccc(C)c1 ZINC000015858757 556026000 /nfs/dbraw/zinc/02/60/00/556026000.db2.gz SCRZOELQWRDPBS-UHFFFAOYSA-N 0 2 452.967 5.456 50 0 JKAALN CC(=O)c1cccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccc(Cl)cc4)C3=O)nc2C)c1 ZINC000015858754 556026019 /nfs/dbraw/zinc/02/60/19/556026019.db2.gz ZCZUCOBQSWPFDN-UHFFFAOYSA-N 0 2 480.977 5.350 50 0 JKAALN CC(=O)c1cccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)nc2C)c1 ZINC000015858754 556026021 /nfs/dbraw/zinc/02/60/21/556026021.db2.gz ZCZUCOBQSWPFDN-UHFFFAOYSA-N 0 2 480.977 5.350 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(C)c1 ZINC000015858791 556026299 /nfs/dbraw/zinc/02/62/99/556026299.db2.gz BDDNZOGNCGAAAT-UHFFFAOYSA-N 0 2 466.994 5.851 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 ZINC000015861934 556034568 /nfs/dbraw/zinc/03/45/68/556034568.db2.gz OBBWKJRQCHFQLI-UHFFFAOYSA-N 0 2 457.964 5.311 50 0 JKAALN CC(C)CCN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O ZINC000012588863 556085334 /nfs/dbraw/zinc/08/53/34/556085334.db2.gz FRQPHTHGJLQHRP-UHFFFAOYSA-N 0 2 498.008 5.148 50 0 JKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl ZINC000015979340 556098760 /nfs/dbraw/zinc/09/87/60/556098760.db2.gz HZVHVMPVUJJHMM-UHFFFAOYSA-N 0 2 484.883 5.421 50 0 JKAALN COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000012656284 556099119 /nfs/dbraw/zinc/09/91/19/556099119.db2.gz VHGHQPVYSFVISC-NRFANRHFSA-N 0 2 453.516 5.038 50 0 biogenic JKAALN Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1 ZINC000012656812 556099363 /nfs/dbraw/zinc/09/93/63/556099363.db2.gz DIKZVSNKAWTORI-IBGZPJMESA-N 0 2 458.333 5.480 50 0 biogenic JKAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000012736805 556105886 /nfs/dbraw/zinc/10/58/86/556105886.db2.gz LKIACCXJFKTLQN-UHFFFAOYSA-N 0 2 485.974 5.006 50 0 JKAALN CC[C@@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000016035786 556119687 /nfs/dbraw/zinc/11/96/87/556119687.db2.gz NJDLUIAOOMCSMQ-SJORKVTESA-N 0 2 486.615 5.246 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1C ZINC000016955778 556186831 /nfs/dbraw/zinc/18/68/31/556186831.db2.gz MUHYSDZAXGINBI-UHFFFAOYSA-N 0 2 472.492 5.810 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)c(C)c2)c1 ZINC000016956120 556187139 /nfs/dbraw/zinc/18/71/39/556187139.db2.gz YRYDNVKCYUIDFT-UHFFFAOYSA-N 0 2 497.418 5.862 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 ZINC000016956248 556187270 /nfs/dbraw/zinc/18/72/70/556187270.db2.gz QMOUCDQRNZRYQF-UHFFFAOYSA-N 0 2 460.437 5.073 50 0 JKAALN COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1Cl ZINC000016956580 556187313 /nfs/dbraw/zinc/18/73/13/556187313.db2.gz VRPMEPBYFWRQFG-UHFFFAOYSA-N 0 2 498.992 5.462 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1F)c1ccccc1 ZINC000017206049 556240662 /nfs/dbraw/zinc/24/06/62/556240662.db2.gz FLCBFSCASPXXHO-UHFFFAOYSA-N 0 2 473.327 5.076 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1cccc(Cl)c1 ZINC000017207149 556240768 /nfs/dbraw/zinc/24/07/68/556240768.db2.gz SGIZHOMDGIUDKU-UHFFFAOYSA-N 0 2 479.776 6.134 50 0 JKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000017208667 556241531 /nfs/dbraw/zinc/24/15/31/556241531.db2.gz UXBXCOQTZIFCHN-UHFFFAOYSA-N 0 2 489.782 5.590 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c1 ZINC000017209381 556241747 /nfs/dbraw/zinc/24/17/47/556241747.db2.gz WFQVZSLJXDKBBO-UHFFFAOYSA-N 0 2 473.385 6.098 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1C ZINC000017246441 556246564 /nfs/dbraw/zinc/24/65/64/556246564.db2.gz NMOPXVXCIZNHFO-UHFFFAOYSA-N 0 2 452.967 5.753 50 0 JKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1 ZINC000017246602 556246914 /nfs/dbraw/zinc/24/69/14/556246914.db2.gz DESOSPPKRCXQJT-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)c1 ZINC000017249247 556247516 /nfs/dbraw/zinc/24/75/16/556247516.db2.gz WWDADOIDYCNEBN-UHFFFAOYSA-N 0 2 469.364 5.245 50 0 JKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)cc(Cl)c2)c1 ZINC000017248569 556247582 /nfs/dbraw/zinc/24/75/82/556247582.db2.gz IWGHHTYAEBLIKM-UHFFFAOYSA-N 0 2 459.358 5.789 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)cc1C ZINC000017252853 556248259 /nfs/dbraw/zinc/24/82/59/556248259.db2.gz ZWAVMHCAHBESJP-UHFFFAOYSA-N 0 2 483.391 5.554 50 0 JKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000028156645 556316099 /nfs/dbraw/zinc/31/60/99/556316099.db2.gz JKGLFSNRJCEUTA-XZOQPEGZSA-N 0 2 472.545 5.004 50 0 JKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 ZINC000031817348 556407454 /nfs/dbraw/zinc/40/74/54/556407454.db2.gz VKDJBJWNGRXOJD-OAQYLSRUSA-N 0 2 474.504 6.097 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008595433 562943811 /nfs/dbraw/zinc/94/38/11/562943811.db2.gz KEFIZCPJCNWBHF-VWLOTQADSA-N 0 2 471.582 6.188 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(OCC)cc2)cc1 ZINC000008595448 562943874 /nfs/dbraw/zinc/94/38/74/562943874.db2.gz XJPSEKVZHWXAJM-XMMPIXPASA-N 0 2 473.554 5.463 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000008595609 562943987 /nfs/dbraw/zinc/94/39/87/562943987.db2.gz YITAKHDSVWIGOT-AREMUKBSSA-N 0 2 451.526 5.566 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccs2)cc1 ZINC000008595720 562944129 /nfs/dbraw/zinc/94/41/29/562944129.db2.gz WINVIAOADJXVCF-XMMPIXPASA-N 0 2 473.554 5.463 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000008606341 562946731 /nfs/dbraw/zinc/94/67/31/562946731.db2.gz PGDXTXYVKRGJSC-HHHXNRCGSA-N 0 2 497.551 5.416 50 0 aggregator JKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2cccc(O)c2)N1c1ccc(Cl)cc1 ZINC000008606339 562946738 /nfs/dbraw/zinc/94/67/38/562946738.db2.gz MHRJLOPDAYTZQS-JOCHJYFZSA-N 0 2 480.749 5.948 50 0 aggregator JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008715779 569596569 /nfs/dbraw/zinc/59/65/69/569596569.db2.gz OTBBPZXTQQRSOR-VWLOTQADSA-N 0 2 471.944 5.965 50 0 JKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2OC)cc1 ZINC000008715782 569596580 /nfs/dbraw/zinc/59/65/80/569596580.db2.gz IJTPSVDXEFKUKB-AREMUKBSSA-N 0 2 467.525 5.320 50 0 JKAALN Cc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1C ZINC000033007277 569615408 /nfs/dbraw/zinc/61/54/08/569615408.db2.gz MAEWIEPVUDHJMY-UHFFFAOYSA-N 0 2 478.614 5.262 50 0 JKAALN O=S(=O)(Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1)c1ccc(Br)s1 ZINC000033025831 569620835 /nfs/dbraw/zinc/62/08/35/569620835.db2.gz YMGHFZMKQSIYPU-UHFFFAOYSA-N 0 2 451.342 5.599 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)s2)c1NC(=O)C1CC1 ZINC000033306622 569622629 /nfs/dbraw/zinc/62/26/29/569622629.db2.gz NRQMXSOJZHPYBC-VQHVLOKHSA-N 0 2 477.995 5.326 50 0 JKAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)s2)c1NC(=O)C1CC1 ZINC000033306634 569622641 /nfs/dbraw/zinc/62/26/41/569622641.db2.gz VBTPPYHRRHRWDL-VQHVLOKHSA-N 0 2 471.604 5.289 50 0 JKAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000064774718 569627022 /nfs/dbraw/zinc/62/70/22/569627022.db2.gz VVUSBUSQCYZAFH-GOSISDBHSA-N 0 2 485.997 5.064 50 0 JKAALN Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1C ZINC000064774730 569627058 /nfs/dbraw/zinc/62/70/58/569627058.db2.gz UWZPRULJAFROMP-SFHVURJKSA-N 0 2 499.596 5.233 50 0 JKAALN CCc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000064774733 569627080 /nfs/dbraw/zinc/62/70/80/569627080.db2.gz POHBBHROHMEGQW-QGZVFWFLSA-N 0 2 499.596 5.178 50 0 JKAALN O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)NCC1CCCCC1 ZINC000034763425 569658072 /nfs/dbraw/zinc/65/80/72/569658072.db2.gz LHUMOWLPJAJLHH-UHFFFAOYSA-N 0 2 480.996 5.106 50 0 JKAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc1 ZINC000065097958 569661635 /nfs/dbraw/zinc/66/16/35/569661635.db2.gz FNLZUBHBXLWTQU-UHFFFAOYSA-N 0 2 459.936 5.122 50 0 JKAALN O=S(=O)(Nc1cccc(Cl)c1)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097961 569661677 /nfs/dbraw/zinc/66/16/77/569661677.db2.gz QNSYLFIOZSKYED-UHFFFAOYSA-N 0 2 452.344 5.573 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cc(Cl)ccc3C)c2)sc1C(=O)N1CCCC1 ZINC000065116861 569666672 /nfs/dbraw/zinc/66/66/72/569666672.db2.gz IUDFMWHZSBDFQK-UHFFFAOYSA-N 0 2 482.052 5.179 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116935 569666862 /nfs/dbraw/zinc/66/68/62/569666862.db2.gz HUDVTPAJZISPGL-UHFFFAOYSA-N 0 2 482.052 5.179 50 0 JKAALN CCc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)cs2)cc1 ZINC000065117092 569666995 /nfs/dbraw/zinc/66/69/95/569666995.db2.gz ACFMOLNKBFTRBW-UHFFFAOYSA-N 0 2 475.661 5.169 50 0 JKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)sc1C(=O)N1CCCCC1 ZINC000065117123 569667052 /nfs/dbraw/zinc/66/70/52/569667052.db2.gz XJAZXXFOVRYHPA-UHFFFAOYSA-N 0 2 475.661 5.224 50 0 JKAALN O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000065566723 569676116 /nfs/dbraw/zinc/67/61/16/569676116.db2.gz VRWJEASNYCHUFW-UHFFFAOYSA-N 0 2 492.582 5.445 50 0 JKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OC(F)F)cc2OC(F)F)C1 ZINC000035362246 569682305 /nfs/dbraw/zinc/68/23/05/569682305.db2.gz DBNKUGMMBWCXEO-ZROIWOOFSA-N 0 2 476.426 5.512 50 0 JKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OC(F)F)cc2OC(F)F)C1 ZINC000035362246 569682306 /nfs/dbraw/zinc/68/23/06/569682306.db2.gz DBNKUGMMBWCXEO-ZROIWOOFSA-N 0 2 476.426 5.512 50 0 JKAALN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000069738651 569693628 /nfs/dbraw/zinc/69/36/28/569693628.db2.gz NWFYIHCDLUBPLK-UHFFFAOYSA-N 0 2 461.779 5.761 50 0 JKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3ccc(F)c(F)c3F)CC(=O)O4)c2=O)cc1 ZINC000095480028 569724577 /nfs/dbraw/zinc/72/45/77/569724577.db2.gz KZCFFJJSTJOZNF-AWEZNQCLSA-N 0 2 468.383 5.033 50 0 JKAALN COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114370 569733387 /nfs/dbraw/zinc/73/33/87/569733387.db2.gz CJLAJKFBCNUJNU-FQEVSTJZSA-N 0 2 462.523 5.288 50 0 biogenic JKAALN COC(=O)C[C@H](c1ccc(OCC(C)C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114766 569733916 /nfs/dbraw/zinc/73/39/16/569733916.db2.gz SVQMNDKDWKIRAF-HSZRJFAPSA-N 0 2 488.536 5.601 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccccc1OC(C)C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115842 569734849 /nfs/dbraw/zinc/73/48/49/569734849.db2.gz UVZCHSQSRRTUPA-NRFANRHFSA-N 0 2 474.509 5.353 50 0 biogenic JKAALN COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116035 569735114 /nfs/dbraw/zinc/73/51/14/569735114.db2.gz RBDXOBILZBRSAO-FQEVSTJZSA-N 0 2 458.510 5.690 50 0 biogenic JKAALN COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116333 569735249 /nfs/dbraw/zinc/73/52/49/569735249.db2.gz NPFRSGNCODURBB-IBGZPJMESA-N 0 2 482.435 5.168 50 0 biogenic JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1 ZINC000100503538 569762901 /nfs/dbraw/zinc/76/29/01/569762901.db2.gz MHQATLOBZQMIKT-BDYUSTAISA-N 0 2 480.568 5.380 50 0 JKAALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1 ZINC000100503542 569762957 /nfs/dbraw/zinc/76/29/57/569762957.db2.gz MHQATLOBZQMIKT-AHKZPQOWSA-N 0 2 480.568 5.380 50 0 JKAALN O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1 ZINC000100544146 569764211 /nfs/dbraw/zinc/76/42/11/569764211.db2.gz AANPADBWYJHSEW-VXKWHMMOSA-N 0 2 453.485 6.685 50 0 JKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O ZINC000100572976 569764968 /nfs/dbraw/zinc/76/49/68/569764968.db2.gz WODVOZFSTVXAET-UHFFFAOYSA-N 0 2 496.567 5.371 50 0 JKAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658414 569766273 /nfs/dbraw/zinc/76/62/73/569766273.db2.gz KGFWBKHBFDRZBI-UHFFFAOYSA-N 0 2 469.566 5.955 50 0 JKAALN Cc1ccc(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000100721611 569767828 /nfs/dbraw/zinc/76/78/28/569767828.db2.gz DARHRRKLYKFAEK-LEAFIULHSA-N 0 2 477.516 5.375 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101495296 569800376 /nfs/dbraw/zinc/80/03/76/569800376.db2.gz ASRHSALUORRANN-FQEVSTJZSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101495296 569800377 /nfs/dbraw/zinc/80/03/77/569800377.db2.gz ASRHSALUORRANN-FQEVSTJZSA-N 0 2 483.615 5.484 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(O)[nH]c1=S ZINC000101495470 569800469 /nfs/dbraw/zinc/80/04/69/569800469.db2.gz JMGPOMKVNAUASZ-HXUWFJFHSA-N 0 2 481.599 5.498 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101495470 569800470 /nfs/dbraw/zinc/80/04/70/569800470.db2.gz JMGPOMKVNAUASZ-HXUWFJFHSA-N 0 2 481.599 5.498 50 0 JKAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101495594 569800601 /nfs/dbraw/zinc/80/06/01/569800601.db2.gz ISOVKPAUUCTNAS-LJQANCHMSA-N 0 2 455.967 5.054 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101495594 569800602 /nfs/dbraw/zinc/80/06/02/569800602.db2.gz ISOVKPAUUCTNAS-LJQANCHMSA-N 0 2 455.967 5.054 50 0 JKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OC)C2)c(O)[nH]c1=S ZINC000101495665 569800648 /nfs/dbraw/zinc/80/06/48/569800648.db2.gz QZFLKVJJMVSHTF-FQEVSTJZSA-N 0 2 467.616 5.778 50 0 JKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OC)C2)c(=O)[nH]c1=S ZINC000101495665 569800649 /nfs/dbraw/zinc/80/06/49/569800649.db2.gz QZFLKVJJMVSHTF-FQEVSTJZSA-N 0 2 467.616 5.778 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(C)c1 ZINC000101501437 569800880 /nfs/dbraw/zinc/80/08/80/569800880.db2.gz DOPYPAHEMQXJCX-UHFFFAOYSA-N 0 2 450.539 5.337 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101501341 569800899 /nfs/dbraw/zinc/80/08/99/569800899.db2.gz LMJUKQHKGDRQOJ-UHFFFAOYSA-N 0 2 472.492 5.600 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1C ZINC000101501544 569800923 /nfs/dbraw/zinc/80/09/23/569800923.db2.gz QDQVJJRHCRMTSY-UHFFFAOYSA-N 0 2 450.539 5.337 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101505562 569801193 /nfs/dbraw/zinc/80/11/93/569801193.db2.gz XQSIDZSIMMUPFE-UHFFFAOYSA-N 0 2 472.492 5.518 50 0 JKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1 ZINC000101622814 569801915 /nfs/dbraw/zinc/80/19/15/569801915.db2.gz HKVIDXJVCNBHQS-NOZRDPDXSA-N 0 2 472.495 5.335 50 0 JKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1 ZINC000101622807 569801940 /nfs/dbraw/zinc/80/19/40/569801940.db2.gz HKVIDXJVCNBHQS-ZCYQVOJMSA-N 0 2 472.495 5.335 50 0 JKAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)=Nc2ccccc2S1 ZINC000101766662 569804719 /nfs/dbraw/zinc/80/47/19/569804719.db2.gz MNBPFPXTEPNHPA-QHCPKHFHSA-N 0 2 491.613 5.504 50 0 JKAALN CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)=Nc2ccccc2S1 ZINC000101766662 569804721 /nfs/dbraw/zinc/80/47/21/569804721.db2.gz MNBPFPXTEPNHPA-QHCPKHFHSA-N 0 2 491.613 5.504 50 0 JKAALN CC(=O)c1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1 ZINC000101831424 569805450 /nfs/dbraw/zinc/80/54/50/569805450.db2.gz LAZCZHMRZMIPLQ-UHFFFAOYSA-N 0 2 466.950 5.047 50 0 JKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)cc1C ZINC000101831431 569805556 /nfs/dbraw/zinc/80/55/56/569805556.db2.gz FVKMQTRSXFKDRA-UHFFFAOYSA-N 0 2 452.967 5.461 50 0 JKAALN CCOc1ccccc1NC(=O)c1sc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)nc1C ZINC000101832455 569805700 /nfs/dbraw/zinc/80/57/00/569805700.db2.gz QZDSRRUWKYOLSO-UHFFFAOYSA-N 0 2 462.575 5.201 50 0 JKAALN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(C)c2)c1=O)c1ccccc1O ZINC000102652236 569815142 /nfs/dbraw/zinc/81/51/42/569815142.db2.gz HKODJRPLKPNKLS-MHZLTWQESA-N 0 2 480.568 5.176 50 0 JKAALN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(C)c2)c1=O)c1ccccc1O ZINC000102652232 569815156 /nfs/dbraw/zinc/81/51/56/569815156.db2.gz HKODJRPLKPNKLS-HHHXNRCGSA-N 0 2 480.568 5.176 50 0 JKAALN Cc1oncc1C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000040155187 569820671 /nfs/dbraw/zinc/82/06/71/569820671.db2.gz WCQSMHIMEOVBGU-UHFFFAOYSA-N 0 2 493.385 5.074 50 0 JKAALN COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)cc1 ZINC000040566722 569830393 /nfs/dbraw/zinc/83/03/93/569830393.db2.gz RDCRFQNJWCYBNC-UHFFFAOYSA-N 0 2 455.479 5.330 50 0 JKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1C ZINC000103085809 569832690 /nfs/dbraw/zinc/83/26/90/569832690.db2.gz JICUVDSBLHBRDG-UHFFFAOYSA-N 0 2 480.568 5.583 50 0 JKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)C(=C(O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000230203236 570046274 /nfs/dbraw/zinc/04/62/74/570046274.db2.gz LGTRHQZPAVTYED-XZSZPMDUSA-N 0 2 480.564 5.258 50 0 JKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O2 ZINC000253394651 570095891 /nfs/dbraw/zinc/09/58/91/570095891.db2.gz AEYVMHRVPBMAPX-QFIPXVFZSA-N 0 2 451.478 5.038 50 0 JKAALN COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253395913 570095973 /nfs/dbraw/zinc/09/59/73/570095973.db2.gz AQVDHBQQXOBHCI-RUZDIDTESA-N 0 2 494.543 5.694 50 0 biogenic JKAALN O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253402731 570096658 /nfs/dbraw/zinc/09/66/58/570096658.db2.gz GQKVEZZTFOPKCY-INIZCTEOSA-N 0 2 484.838 5.861 50 0 JKAALN O=C(C[C@H](c1cccc(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408211 570097374 /nfs/dbraw/zinc/09/73/74/570097374.db2.gz KMZGWHAQIXJEAF-OAQYLSRUSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN O=C(C[C@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408211 570097375 /nfs/dbraw/zinc/09/73/75/570097375.db2.gz KMZGWHAQIXJEAF-OAQYLSRUSA-N 0 2 485.536 5.111 50 0 biogenic JKAALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c(OC)c1 ZINC000253412485 570097961 /nfs/dbraw/zinc/09/79/61/570097961.db2.gz RDPNSBJNNTYUMS-QGZVFWFLSA-N 0 2 478.884 5.277 50 0 biogenic JKAALN O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253413184 570098211 /nfs/dbraw/zinc/09/82/11/570098211.db2.gz UBTDYWNWIBWLHO-INIZCTEOSA-N 0 2 486.863 5.366 50 0 biogenic JKAALN O=C1C[C@@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000263588183 570172409 /nfs/dbraw/zinc/17/24/09/570172409.db2.gz QDIVASKULICKTG-AWEZNQCLSA-N 0 2 454.265 5.308 50 0 JKAALN