smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C2CCC2)C1 ZINC000019235459 518920934 /nfs/dbraw/zinc/92/09/34/518920934.db2.gz VSTPTHOVTUQEPZ-HHHXNRCGSA-N 0 0 416.565 4.526 40 30 HJEBRN C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000017093967 519013885 /nfs/dbraw/zinc/01/38/85/519013885.db2.gz KJBZGHBZCSVSBU-RERTVAKNSA-N 0 0 424.522 4.510 40 30 HJEBRN CCCCCCCC(=O)N[C@H]1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 ZINC000101165289 519963619 /nfs/dbraw/zinc/96/36/19/519963619.db2.gz KZHVGGIWBWLYCT-BJKOFHAPSA-N 0 0 407.558 4.947 40 30 HJEBRN CCCCOc1ccc(C2=NOC(=O)/C2=C\c2ccc(Br)cc2)cc1 ZINC000101662760 520873038 /nfs/dbraw/zinc/87/30/38/520873038.db2.gz WZBIEBZSXYTLHZ-AQTBWJFISA-N 0 0 400.272 4.973 40 30 HJEBRN CCCn1cc(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)c(C)n1 ZINC000012222105 521646286 /nfs/dbraw/zinc/64/62/86/521646286.db2.gz QASCVUIVDXSSKY-UHFFFAOYSA-N 0 0 400.526 4.634 40 30 HJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1 ZINC000036254038 522235764 /nfs/dbraw/zinc/23/57/64/522235764.db2.gz GDHMEOXTIRZQRN-MYRUOYEDSA-N 0 0 416.521 4.785 40 30 HJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1 ZINC000118918451 525352954 /nfs/dbraw/zinc/35/29/54/525352954.db2.gz QCLKOEHQDXOBGN-FHEJEKGWSA-N 0 0 418.518 4.643 40 30 HJEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2Cl)C1 ZINC000022608255 526209758 /nfs/dbraw/zinc/20/97/58/526209758.db2.gz JLEXHKHZUYZXJH-NXSYQRQQSA-N 0 0 417.218 4.872 40 30 HJEBRN O=C1/C(=N/Nc2ccc(Cl)cc2)SC(=S)N1N=c1[nH]c2ccccc2s1 ZINC000036633754 526948196 /nfs/dbraw/zinc/94/81/96/526948196.db2.gz IESZDXJGUDFNTK-MOSHPQCFSA-N 0 0 419.944 4.563 40 30 HJEBRN O=C1c2ccccc2C2=NC(=O)N[C@@H](c3cn(-c4ccccc4)nc3-c3cccs3)C12 ZINC000028465836 527133075 /nfs/dbraw/zinc/13/30/75/527133075.db2.gz LEEZQMJJWGMSRB-QFIPXVFZSA-N 0 0 424.485 4.562 40 30 HJEBRN O=C(/C(Br)=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000020457290 527593009 /nfs/dbraw/zinc/59/30/09/527593009.db2.gz JVVPFBKBVWQHEB-ZROIWOOFSA-N 0 0 411.049 4.976 40 30 HJEBRN O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1cccc(Oc2ccccc2)c1 ZINC000102923653 527662350 /nfs/dbraw/zinc/66/23/50/527662350.db2.gz SJTWVZLAFGCWGH-WEMUOSSPSA-N 0 0 406.445 4.876 40 30 HJEBRN CCOc1cccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2Cl)c1O ZINC000001572407 557273229 /nfs/dbraw/zinc/27/32/29/557273229.db2.gz DMEZDUZTJMMDKT-AFUMVMLFSA-N 0 0 419.868 4.703 40 30 HJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O ZINC000408526455 557287827 /nfs/dbraw/zinc/28/78/27/557287827.db2.gz BMJGVEFYAGWOLI-MOSHPQCFSA-N 0 0 422.506 4.543 40 30 HJEBRN COC(=O)c1cccc(Cn2cc(/C=N\c3ccc4c(c3)OCO4)c3ccccc32)c1 ZINC000408543120 557360415 /nfs/dbraw/zinc/36/04/15/557360415.db2.gz PDLDAWGPFICCJL-ZMFRSBBQSA-N 0 0 412.445 4.956 40 30 HJEBRN C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000408560121 557457642 /nfs/dbraw/zinc/45/76/42/557457642.db2.gz BAWSBGLSSFQRRE-UHFFFAOYSA-N 0 0 402.564 4.716 40 30 HJEBRN CCc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000408576019 557479344 /nfs/dbraw/zinc/47/93/44/557479344.db2.gz QILKECBMDMPNNZ-UHFFFAOYSA-N 0 0 411.457 4.729 40 30 HJEBRN CCN(CC)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408591787 557504553 /nfs/dbraw/zinc/50/45/53/557504553.db2.gz KMWIIFKKHYNICH-UDWIEESQSA-N 0 0 406.280 4.754 40 30 HJEBRN CCOc1cc(OCC)c(/C=N/OCc2ccccc2C#N)cc1Br ZINC000408591767 557504578 /nfs/dbraw/zinc/50/45/78/557504578.db2.gz KITNRSOPZJMQGH-WSDLNYQXSA-N 0 0 403.276 4.669 40 30 HJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1 ZINC000004189501 557526952 /nfs/dbraw/zinc/52/69/52/557526952.db2.gz YGAOMEQHQZNRFF-RTXGADQUSA-N 0 0 414.864 4.710 40 30 HJEBRN CCOc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OC ZINC000408621797 557547795 /nfs/dbraw/zinc/54/77/95/557547795.db2.gz OAYUJXLFVPYVSY-MDZDMXLPSA-N 0 0 408.235 4.595 40 30 HJEBRN COc1ccc(Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C=[NH+][N-]c2ccccc2)cc1 ZINC000004543819 557565278 /nfs/dbraw/zinc/56/52/78/557565278.db2.gz NHCFLGCDBOOCDB-FYJGNVAPSA-N 0 0 407.386 4.701 40 30 HJEBRN COc1ccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC ZINC000005376483 557649235 /nfs/dbraw/zinc/64/92/35/557649235.db2.gz ANKLWMXYQGVQPQ-SXGWCWSVSA-N 0 0 408.401 4.614 40 30 HJEBRN COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c1 ZINC000005376468 557649278 /nfs/dbraw/zinc/64/92/78/557649278.db2.gz YXJFVGLRRUTVNC-PXNMLYILSA-N 0 0 409.294 4.902 40 30 HJEBRN CCn1c2ccccc2nc1NN=Cc1cc(C)n(-c2oc(C)c(C)c2C#N)c1C ZINC000408692770 557709286 /nfs/dbraw/zinc/70/92/86/557709286.db2.gz UXGZWWMOCYUZAG-DHRITJCHSA-N 0 0 400.486 4.991 40 30 HJEBRN CCOc1cc([C@@H]2N=C(SC)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408731935 557796455 /nfs/dbraw/zinc/79/64/55/557796455.db2.gz QWWYBETTZZXENF-QFIPXVFZSA-N 0 0 410.539 4.891 40 30 HJEBRN COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1O ZINC000009195222 557827529 /nfs/dbraw/zinc/82/75/29/557827529.db2.gz RUSGBHZRNQKROQ-FBCYGCLPSA-N 0 0 404.091 4.594 40 30 HJEBRN Clc1cccc(Cl)c1CN/N=C/c1cc2c(cc1Br)OCO2 ZINC000009196196 557827686 /nfs/dbraw/zinc/82/76/86/557827686.db2.gz PWUZBMWJRTXZHI-KPSZGOFPSA-N 0 0 402.075 4.608 40 30 HJEBRN Clc1cccc(Cl)c1CN/N=C/c1ccccc1I ZINC000009195769 557827714 /nfs/dbraw/zinc/82/77/14/557827714.db2.gz RPQJZKFBAZNXDI-QGMBQPNBSA-N 0 0 405.066 4.722 40 30 HJEBRN COc1cc(OC)c(/C=N/NCc2c(Cl)cccc2Cl)cc1Br ZINC000009195875 557827739 /nfs/dbraw/zinc/82/77/39/557827739.db2.gz VCYYFCBBFGPSKW-DNTJNYDQSA-N 0 0 418.118 4.897 40 30 HJEBRN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000019960033 558315251 /nfs/dbraw/zinc/31/52/51/558315251.db2.gz WFGHROMAMDOTLS-UGSOOPFHSA-N 0 0 414.387 4.614 40 30 HJEBRN CC(=NNc1nnc(SCc2c(C)cc(C)cc2C)[nH]1)c1ccc2c(c1)OCO2 ZINC000020344379 558356391 /nfs/dbraw/zinc/35/63/91/558356391.db2.gz DPYURLBLXYFTOK-HZHRSRAPSA-N 0 0 409.515 4.587 40 30 HJEBRN C=CCOc1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000039748190 558686943 /nfs/dbraw/zinc/68/69/43/558686943.db2.gz DHZRQTOZMAWWID-UHFFFAOYSA-N 0 0 402.897 4.895 40 30 HJEBRN CC(C)n1c2ccccc2nc1[C@@H]1CCCN(CC(=O)Nc2nnc(C3CC3)s2)C1 ZINC000019658586 558950752 /nfs/dbraw/zinc/95/07/52/558950752.db2.gz NCWMWHABJISJRC-MRXNPFEDSA-N 0 0 424.574 4.814 40 30 HJEBRN Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCC4)c(C)n1-c1ccc(C)cc1 ZINC000096305938 559109114 /nfs/dbraw/zinc/10/91/14/559109114.db2.gz FNOJYDICMCTVQN-BRJLIKDPSA-N 0 0 402.523 4.545 40 30 HJEBRN C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F ZINC000100045122 559129221 /nfs/dbraw/zinc/12/92/21/559129221.db2.gz BIMKLIBXHCWZBP-UHFFFAOYSA-N 0 0 400.159 4.895 40 30 HJEBRN COCCN1C(=O)/C(=C\c2ccc(OCC(C)C)cc2)S/C1=N\c1ccccc1 ZINC000100302982 559133988 /nfs/dbraw/zinc/13/39/88/559133988.db2.gz FBPWFPLIFSRRCQ-NVZLDUMVSA-N 0 0 410.539 4.972 40 30 HJEBRN N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295142 559138315 /nfs/dbraw/zinc/13/83/15/559138315.db2.gz MWOKJBOTXXXQRF-HXUWFJFHSA-N 0 0 419.558 4.802 40 30 HJEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc2ccccc21 ZINC000100879498 559141476 /nfs/dbraw/zinc/14/14/76/559141476.db2.gz IBDOJSUFJUYXDM-LRJXLTTPSA-N 0 0 415.518 4.986 40 30 HJEBRN CCOC(=O)c1ccc(/N=C2/c3cc(OC)cc4c3N(C2=O)C(C)(C)C[C@H]4C)cc1 ZINC000101764702 559147907 /nfs/dbraw/zinc/14/79/07/559147907.db2.gz IKZVKFZGIZOSAY-ZVZGQBRVSA-N 0 0 406.482 4.625 40 30 HJEBRN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCCO2 ZINC000101764471 559147913 /nfs/dbraw/zinc/14/79/13/559147913.db2.gz LRNVNTAQNKMGTQ-DAFNUICNSA-N 0 0 404.466 4.519 40 30 HJEBRN CC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118936694 559206772 /nfs/dbraw/zinc/20/67/72/559206772.db2.gz YWMWIAVBBQGFEY-FRMZPVJTSA-N 0 0 400.559 4.854 40 30 HJEBRN C=CCSc1nnc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)s1 ZINC000224145698 559210424 /nfs/dbraw/zinc/21/04/24/559210424.db2.gz LICKFTPXVSHSSF-GHRIWEEISA-N 0 0 424.507 4.904 40 30 HJEBRN C=CCN(c1ccc(C(=O)Nc2ccc(CC)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224370782 559229633 /nfs/dbraw/zinc/22/96/33/559229633.db2.gz GUJBRMZTJWVQKX-UHFFFAOYSA-N 0 0 420.534 4.883 40 30 HJEBRN CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(C)cccc3cc2C#N)c1 ZINC000004849031 560610460 /nfs/dbraw/zinc/61/04/60/560610460.db2.gz UAHNLAHIVYPSQT-UHFFFAOYSA-N 0 0 421.522 4.943 40 30 HJEBRN COc1cc([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000004944918 560616828 /nfs/dbraw/zinc/61/68/28/560616828.db2.gz VJMAXHWYXBJFFG-SFHVURJKSA-N 0 0 421.493 4.548 40 30 HJEBRN COc1cc(/C=N/O[C@H](C)C(=O)Nc2ccccc2)ccc1OCc1ccccc1 ZINC000005405550 560625484 /nfs/dbraw/zinc/62/54/84/560625484.db2.gz ZQGWJHMMJDYQGO-OAKZWBAKSA-N 0 0 404.466 4.652 40 30 HJEBRN Cc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c(C)n1-c1cccnc1 ZINC000408784350 560641255 /nfs/dbraw/zinc/64/12/55/560641255.db2.gz RVLWVHVYBNVARY-MTJSOVHGSA-N 0 0 402.523 4.998 40 30 HJEBRN COc1ccc(C)cc1/N=C\c1ccc(OCC(=O)Nc2ccccc2OC)cc1 ZINC000408806609 560642543 /nfs/dbraw/zinc/64/25/43/560642543.db2.gz FUXMKNKPOBYHGP-MYYYXRDXSA-N 0 0 404.466 4.780 40 30 HJEBRN CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OC ZINC000408864126 560648289 /nfs/dbraw/zinc/64/82/89/560648289.db2.gz TUXVEVBCTKZYMR-WQRHYEAKSA-N 0 0 402.903 4.947 40 30 HJEBRN C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccccc2F)NC1=O ZINC000408884064 560649752 /nfs/dbraw/zinc/64/97/52/560649752.db2.gz SLAPNODTQRVFDQ-STZFKDTASA-N 0 0 402.450 4.883 40 30 HJEBRN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2O)C2=C1CC(C)(C)CC2=O ZINC000408899366 560651080 /nfs/dbraw/zinc/65/10/80/560651080.db2.gz UASVJYZWWYUPGW-UHFFFAOYSA-N 0 0 423.553 4.724 40 30 HJEBRN C=CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCOCC)C2=O)cc1 ZINC000408928468 560655255 /nfs/dbraw/zinc/65/52/55/560655255.db2.gz BQGROUOPXRVMQC-AVBTWHCCSA-N 0 0 408.523 4.892 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3cccc(F)c3)cc2)c([N+](=O)[O-])c1 ZINC000408936719 560656055 /nfs/dbraw/zinc/65/60/55/560656055.db2.gz HHUWZZBUPHAEHW-UUYOSTAYSA-N 0 0 410.361 4.667 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2OCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000408936292 560656057 /nfs/dbraw/zinc/65/60/57/560656057.db2.gz FNQDFLVNSCDDJG-UUYOSTAYSA-N 0 0 410.361 4.667 40 30 HJEBRN COCCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\c1ccccc1 ZINC000408932511 560656097 /nfs/dbraw/zinc/65/60/97/560656097.db2.gz CUQBPGANCKINBS-GTFONSFASA-N 0 0 402.903 4.686 40 30 HJEBRN CCCOc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408946211 560656425 /nfs/dbraw/zinc/65/64/25/560656425.db2.gz YNUYLKXDKNTQJS-ZDLGFXPLSA-N 0 0 423.223 4.500 40 30 HJEBRN CCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)COc2cc(C)cc(C)c2)N1 ZINC000408950622 560656871 /nfs/dbraw/zinc/65/68/71/560656871.db2.gz HCRRMYXQDUTLFF-FQEVSTJZSA-N 0 0 414.468 4.882 40 30 HJEBRN CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)cc1 ZINC000408960670 560657552 /nfs/dbraw/zinc/65/75/52/560657552.db2.gz NOVAIQZVKNVGDF-XOLKAKTPSA-N 0 0 420.513 4.916 40 30 HJEBRN CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408959625 560657618 /nfs/dbraw/zinc/65/76/18/560657618.db2.gz CEOUYNOPLPRXQA-RSWGBMCDSA-N 0 0 421.522 4.639 40 30 HJEBRN Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1ccc(C)cn1 ZINC000408961515 560658163 /nfs/dbraw/zinc/65/81/63/560658163.db2.gz MTMSMIKBIRRPCA-UDWIEESQSA-N 0 0 402.523 4.998 40 30 HJEBRN O=C1CSC(=N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)N1 ZINC000408975555 560660275 /nfs/dbraw/zinc/66/02/75/560660275.db2.gz MZBNHVKXGMFGFS-GZIVZEMBSA-N 0 0 417.321 4.549 40 30 HJEBRN CC(C)(C)OC(=O)N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]1(O)C(C)(C)C ZINC000408996970 560662808 /nfs/dbraw/zinc/66/28/08/560662808.db2.gz CHFSTBSKUIFAKT-LBPRGKRZSA-N 0 0 410.330 4.551 40 30 HJEBRN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000409002650 560664177 /nfs/dbraw/zinc/66/41/77/560664177.db2.gz VXXNIYLIMHZKFU-WYMPLXKRSA-N 0 0 404.543 4.759 40 30 HJEBRN O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc(N4CCOCC4)o3)cc2)cc1 ZINC000409013645 560666121 /nfs/dbraw/zinc/66/61/21/560666121.db2.gz NDILGDIRKUOWNK-PXLXIMEGSA-N 0 0 409.467 4.926 40 30 HJEBRN C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000409084564 560674128 /nfs/dbraw/zinc/67/41/28/560674128.db2.gz XODCEJVYVUJKCO-UHFFFAOYSA-N 0 0 421.537 4.866 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000409085785 560674230 /nfs/dbraw/zinc/67/42/30/560674230.db2.gz ZGVVZDYWESBXRC-UDWIEESQSA-N 0 0 408.326 4.954 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 ZINC000409088405 560675122 /nfs/dbraw/zinc/67/51/22/560675122.db2.gz JEUWWGDUXVAHHT-NDENLUEZSA-N 0 0 408.326 4.954 40 30 HJEBRN C=CCOc1c(Br)cc(/C=C2/c3ccccc3NC2=O)cc1OCC ZINC000409109726 560677765 /nfs/dbraw/zinc/67/77/65/560677765.db2.gz JXFVXZKYNVIAFH-GDNBJRDFSA-N 0 0 400.272 4.905 40 30 HJEBRN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OC ZINC000409105742 560678385 /nfs/dbraw/zinc/67/83/85/560678385.db2.gz LTSDIPKUXHTPAB-GZIVZEMBSA-N 0 0 418.213 4.716 40 30 HJEBRN CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br ZINC000409199499 560692258 /nfs/dbraw/zinc/69/22/58/560692258.db2.gz DUPWQXOECXSJNG-FBPBHIITSA-N 0 0 411.365 4.937 40 30 HJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CCCCC)C2=O)cc1Br ZINC000409200348 560692550 /nfs/dbraw/zinc/69/25/50/560692550.db2.gz ICBDDAOEZSHQQH-VBKFSLOCSA-N 0 0 408.317 4.688 40 30 HJEBRN O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccnc1 ZINC000409301269 560707904 /nfs/dbraw/zinc/70/79/04/560707904.db2.gz BZAZLLADQKVWFT-UHFFFAOYSA-N 0 0 400.825 4.740 40 30 HJEBRN CC(=O)n1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409303826 560708104 /nfs/dbraw/zinc/70/81/04/560708104.db2.gz JXBVFUJLRRUIMW-UHFFFAOYSA-N 0 0 412.493 4.941 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 ZINC000409309429 560708382 /nfs/dbraw/zinc/70/83/82/560708382.db2.gz HCKGKLGPVMFJDN-UHFFFAOYSA-N 0 0 402.267 4.523 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccccc12 ZINC000409310128 560708564 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FC(F)(F)c1ccc(NN=Cc2cc(Br)c(Br)o2)nc1 ZINC000408952236 560656968 /nfs/dbraw/zinc/65/69/68/560656968.db2.gz LPKAJNLPRGHHQC-DVZOWYKESA-N 0 0 412.991 4.664 40 30 HJEBRN COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc1 ZINC000408956071 560657340 /nfs/dbraw/zinc/65/73/40/560657340.db2.gz ZWHGWHKULFVBEA-STZFKDTASA-N 0 0 403.507 4.994 40 30 HJEBRN CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408959597 560657597 /nfs/dbraw/zinc/65/75/97/560657597.db2.gz BSDABCFOKVKHDI-NXZXOXKRSA-N 0 0 407.539 4.919 40 30 HJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3cccc(C)c3C)S2)cc1 ZINC000408961190 560658142 /nfs/dbraw/zinc/65/81/42/560658142.db2.gz BHCJBZULEKGJSY-KGENOOAVSA-N 0 0 403.507 4.994 40 30 HJEBRN Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1cc(C)ccn1 ZINC000408963917 560658751 /nfs/dbraw/zinc/65/87/51/560658751.db2.gz DQIGMTJQUMBOER-XDHOZWIPSA-N 0 0 406.486 4.828 40 30 HJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc(C)cc1 ZINC000408972323 560659208 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/nfs/dbraw/zinc/45/47/85/518454785.db2.gz UZQMGPYOAYWVFA-BWAHOGKJSA-N 0 0 414.546 4.692 40 30 HJEBRN CC(C)c1ccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673742 519840416 /nfs/dbraw/zinc/84/04/16/519840416.db2.gz RMSPDWVOQWKUPV-HXUWFJFHSA-N 0 0 417.557 4.737 40 30 HJEBRN COc1cc(C(=O)Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)cc(OC)c1OC ZINC000033701468 522172536 /nfs/dbraw/zinc/17/25/36/522172536.db2.gz WHXLPUPNELYISP-ZROIWOOFSA-N 0 0 418.445 4.828 40 30 HJEBRN Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1[nH]cc2ccccc21 ZINC000036615648 524322388 /nfs/dbraw/zinc/32/23/88/524322388.db2.gz MIHMHXBZBALEFW-RWPZCVJISA-N 0 0 422.488 4.956 40 30 HJEBRN Cc1ccc(COc2ccc(/C=N/n3c(C)nnc(-c4ccccc4)c3=O)cc2)c(C)c1 ZINC000027525677 524629682 /nfs/dbraw/zinc/62/96/82/524629682.db2.gz KKVHGXBWNHKJFS-JVWAILMASA-N 0 0 424.504 4.692 40 30 HJEBRN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3Cl)N(C)C1=O)S2 ZINC000018037405 525547288 /nfs/dbraw/zinc/54/72/88/525547288.db2.gz KSFALLYKLXUHET-HSHHTGOPSA-N 0 0 417.943 4.953 40 30 HJEBRN O=C1CCCC2=Nc3nc(-c4ccco4)nn3[C@H](c3ccc(Cl)cc3Cl)C12 ZINC000028629131 526966478 /nfs/dbraw/zinc/96/64/78/526966478.db2.gz VVRFXTHCMPPKAT-QGZVFWFLSA-N 0 0 401.253 4.867 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NC2C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000031649495 527359892 /nfs/dbraw/zinc/35/98/92/527359892.db2.gz AVBFPPASPXEMCY-XIBJSWNYSA-N 0 0 404.382 4.843 40 30 HJEBRN CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000000608246 557019046 /nfs/dbraw/zinc/01/90/46/557019046.db2.gz QMBJSIBWORFWQT-CZZSXQRJSA-N 0 0 404.934 4.752 40 30 HJEBRN CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O ZINC000408530130 557297650 /nfs/dbraw/zinc/29/76/50/557297650.db2.gz KUEQOOZNKAALCP-WJDWOHSUSA-N 0 0 403.301 4.739 40 30 HJEBRN CCCCCCCCOc1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC ZINC000408540817 557369332 /nfs/dbraw/zinc/36/93/32/557369332.db2.gz WCTZXQQJHOWHGH-HMMYKYKNSA-N 0 0 418.559 4.931 40 30 HJEBRN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1C(=O)c2cccc3cccc(c32)C1=O ZINC000003174168 557453044 /nfs/dbraw/zinc/45/30/44/557453044.db2.gz ZJHYOALQANYHCI-DHRITJCHSA-N 0 0 414.852 4.617 40 30 HJEBRN N#Cc1ccccc1CO/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408588471 557491331 /nfs/dbraw/zinc/49/13/31/557491331.db2.gz BPVDYYULFQREPG-YDZHTSKRSA-N 0 0 418.365 4.718 40 30 HJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OC(C)C ZINC000408593474 557511231 /nfs/dbraw/zinc/51/12/31/557511231.db2.gz PSMZQBOTVBLSHB-KEBDBYFISA-N 0 0 423.263 4.704 40 30 HJEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000408594699 557512290 /nfs/dbraw/zinc/51/22/90/557512290.db2.gz UYBMRGKRJUQANW-LPYMAVHISA-N 0 0 407.382 4.633 40 30 HJEBRN CCOC(=O)c1ccc(N2[C@@H](C#N)c3ccccc3O[C@@H]2c2ccccc2O)cc1 ZINC000005012033 557625369 /nfs/dbraw/zinc/62/53/69/557625369.db2.gz MJHKXAUJNSYQHX-NZQKXSOJSA-N 0 0 400.434 4.731 40 30 HJEBRN COc1cc(C=NNc2ccccc2C)c(Br)c(Br)c1O ZINC000005421126 557652843 /nfs/dbraw/zinc/65/28/43/557652843.db2.gz GUTXGAVNSWURGP-QGMBQPNBSA-N 0 0 414.097 4.680 40 30 HJEBRN CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 ZINC000005551681 557660882 /nfs/dbraw/zinc/66/08/82/557660882.db2.gz RHRBXQTZBOLFCF-WJDWOHSUSA-N 0 0 403.301 4.739 40 30 HJEBRN CCOc1ccc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc1 ZINC000005551677 557660892 /nfs/dbraw/zinc/66/08/92/557660892.db2.gz PZOMPXMRHBHYCC-WJDWOHSUSA-N 0 0 403.301 4.739 40 30 HJEBRN CCCC/N=C1\S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1CCCC ZINC000005552242 557661210 /nfs/dbraw/zinc/66/12/10/557661210.db2.gz KGBKMLPIMCDXSA-DGPABIPKSA-N 0 0 406.548 4.585 40 30 HJEBRN Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccco3)S/C2=N\c2ccccc2)cc1 ZINC000005794096 557674732 /nfs/dbraw/zinc/67/47/32/557674732.db2.gz ACQGIWIKRNJOCJ-XGHAMVSDSA-N 0 0 403.463 4.537 40 30 HJEBRN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1 ZINC000005924988 557681129 /nfs/dbraw/zinc/68/11/29/557681129.db2.gz AJXVVJAUQHSRGN-HXUWFJFHSA-N 0 0 405.475 4.930 40 30 HJEBRN CC(C)(C)C1CCC(N=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1 ZINC000006298133 557698467 /nfs/dbraw/zinc/69/84/67/557698467.db2.gz FZFRFBZDQJDTLY-UHFFFAOYSA-N 0 0 413.614 4.856 40 30 HJEBRN COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000006381797 557700818 /nfs/dbraw/zinc/70/08/18/557700818.db2.gz QZDRHXKBJFCAKU-OAQYLSRUSA-N 0 0 403.409 4.617 40 30 HJEBRN CCn1c2ccccc2nc1NN=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000408692510 557709119 /nfs/dbraw/zinc/70/91/19/557709119.db2.gz ODGRZEAULCEQTA-BUVRLJJBSA-N 0 0 415.453 4.989 40 30 HJEBRN CN(C)c1ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1[N+](=O)[O-] ZINC000408720953 557768738 /nfs/dbraw/zinc/76/87/38/557768738.db2.gz HLQCYVKPQQQRLL-YDZHTSKRSA-N 0 0 402.410 4.769 40 30 HJEBRN CCOC(=O)c1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1 ZINC000408738303 557800229 /nfs/dbraw/zinc/80/02/29/557800229.db2.gz JVDRCORHIWLBJV-YVLHZVERSA-N 0 0 400.887 4.717 40 30 HJEBRN O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(O)c(O)c1 ZINC000008820727 557810379 /nfs/dbraw/zinc/81/03/79/557810379.db2.gz NGNDFYAIGXSWEQ-NSIKDUERSA-N 0 0 414.792 4.662 40 30 HJEBRN Clc1ccc(CSc2nnc(NN=Cc3cccc(Br)c3)[nH]2)cc1 ZINC000020436775 558363251 /nfs/dbraw/zinc/36/32/51/558363251.db2.gz HNBVHCFAEBCQQG-DJKKODMXSA-N 0 0 422.739 4.959 40 30 HJEBRN O=[N+]([O-])c1ccc(NN=Cc2cccc3c(Br)ccc([N+](=O)[O-])c23)cc1 ZINC000013402749 558531644 /nfs/dbraw/zinc/53/16/44/558531644.db2.gz NSKRDSRQVXQTJI-VXLYETTFSA-N 0 0 415.203 4.865 40 30 HJEBRN CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(C)cc1Br ZINC000015133688 558724335 /nfs/dbraw/zinc/72/43/35/558724335.db2.gz WWLXETLCMOQBAB-UHFFFAOYSA-N 0 0 422.239 4.821 40 30 HJEBRN O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(Cc2ccccc2)cc1 ZINC000016480969 558794043 /nfs/dbraw/zinc/79/40/43/558794043.db2.gz JJNTXQHKZLZYCZ-OYKKKHCWSA-N 0 0 418.294 4.815 40 30 HJEBRN O=[N+]([O-])c1cccc(/C=N/N=c2\scc(-c3ccccc3)n2Cc2ccco2)c1 ZINC000016711437 558801665 /nfs/dbraw/zinc/80/16/65/558801665.db2.gz GMYUHLPDKAQRAN-ISURTVLTSA-N 0 0 404.451 4.701 40 30 HJEBRN COc1cc2c(cc1OC)/C(=N\N=C1\CCCc3cc(OC)c(OC)cc31)CCC2 ZINC000017047672 558813091 /nfs/dbraw/zinc/81/30/91/558813091.db2.gz IVQUESHDZZRBEX-DQIQZUARSA-N 0 0 408.498 4.587 40 30 HJEBRN N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 ZINC000004765316 559053249 /nfs/dbraw/zinc/05/32/49/559053249.db2.gz GCAYKRDFPMWOOZ-QPVYNBJUSA-N 0 0 418.544 4.836 40 30 HJEBRN C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 ZINC000223496594 559124249 /nfs/dbraw/zinc/12/42/49/559124249.db2.gz KNJLDEUSOWUURX-JWGURIENSA-N 0 0 402.450 4.562 40 30 HJEBRN COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCc1ccccc1 ZINC000100384169 559134664 /nfs/dbraw/zinc/13/46/64/559134664.db2.gz AQCGZJNZQBFZJG-NLRVBDNBSA-N 0 0 402.494 4.861 40 30 HJEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccccc1 ZINC000104300076 559160122 /nfs/dbraw/zinc/16/01/22/559160122.db2.gz RYNTVPPOIBSTDL-SYECHMLWSA-N 0 0 413.502 4.565 40 30 HJEBRN CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118929748 559206331 /nfs/dbraw/zinc/20/63/31/559206331.db2.gz ZUKPWZQOHOYJDV-BTPIWGNASA-N 0 0 416.558 4.772 40 30 HJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 ZINC000224563904 559246619 /nfs/dbraw/zinc/24/66/19/559246619.db2.gz LZDXKJZMFBQWJN-UHFFFAOYSA-N 0 0 422.506 4.695 40 30 HJEBRN C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224620355 559248799 /nfs/dbraw/zinc/24/87/99/559248799.db2.gz JRKFDLZQNDFSLW-UHFFFAOYSA-N 0 0 400.327 4.946 40 30 HJEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224861511 559260754 /nfs/dbraw/zinc/26/07/54/559260754.db2.gz BEEIBVHLBXIKTF-UHFFFAOYSA-N 0 0 409.507 4.656 40 30 HJEBRN COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000226306689 559273089 /nfs/dbraw/zinc/27/30/89/559273089.db2.gz XKFAUMDDCFAZPF-QGMBQPNBSA-N 0 0 415.081 4.607 40 30 HJEBRN COc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O ZINC000000793923 559279722 /nfs/dbraw/zinc/27/97/22/559279722.db2.gz KHKYLNQWJKBYNJ-SRZZPIQSSA-N 0 0 415.243 4.759 40 30 HJEBRN CCCOc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)c(OCCC)c1 ZINC000003267492 560591073 /nfs/dbraw/zinc/59/10/73/560591073.db2.gz OGSKMOHUCMUWIP-PXLXIMEGSA-N 0 0 401.532 4.593 40 30 HJEBRN CCOCCC/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1C[C@@H]1CCCO1 ZINC000004858433 560612249 /nfs/dbraw/zinc/61/22/49/560612249.db2.gz JFHKJNSQCMONFJ-NVWMPKGRSA-N 0 0 413.587 4.721 40 30 HJEBRN COc1ccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004944845 560616643 /nfs/dbraw/zinc/61/66/43/560616643.db2.gz BFZZNTTYEGRFCW-GOSISDBHSA-N 0 0 405.494 4.868 40 30 HJEBRN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)cc1 ZINC000005408555 560626971 /nfs/dbraw/zinc/62/69/71/560626971.db2.gz QWWRKOWGPYNDBJ-QFIPXVFZSA-N 0 0 414.461 4.572 40 30 HJEBRN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccn2)cc1 ZINC000005408553 560626984 /nfs/dbraw/zinc/62/69/84/560626984.db2.gz SQDJQMRTIMEQMX-JOCHJYFZSA-N 0 0 414.461 4.572 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC#N ZINC000408762679 560629079 /nfs/dbraw/zinc/62/90/79/560629079.db2.gz FQVNUDGASGFXKK-QNGOZBTKSA-N 0 0 403.507 4.771 40 30 HJEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 ZINC000006679100 560633270 /nfs/dbraw/zinc/63/32/70/560633270.db2.gz MRGPHEYVHDDVPO-JTSKRJEESA-N 0 0 417.534 4.664 40 30 HJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=S)Nc3ccccc3)c2C)cc1 ZINC000408769106 560638947 /nfs/dbraw/zinc/63/89/47/560638947.db2.gz NXWRFTNNCDXXNC-IWIPYMOSSA-N 0 0 420.538 4.591 40 30 HJEBRN C=CCOc1ccc(/C=C2\C(=O)N([C@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1 ZINC000408769938 560639081 /nfs/dbraw/zinc/63/90/81/560639081.db2.gz QVCAGVGHNXXLFP-VULIGXMUSA-N 0 0 403.478 4.685 40 30 HJEBRN CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 ZINC000408783869 560641239 /nfs/dbraw/zinc/64/12/39/560641239.db2.gz RWAJNKBQVZFJDR-MYYYXRDXSA-N 0 0 407.539 4.967 40 30 HJEBRN COc1ccc(/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c(OC)c1 ZINC000408796077 560641954 /nfs/dbraw/zinc/64/19/54/560641954.db2.gz DHFATWCKOHRUTI-JXYIUTTOSA-N 0 0 418.493 4.711 40 30 HJEBRN ON=C(Nc1cccc(C(F)(F)F)c1)C(=NO)Nc1cccc(C(F)(F)F)c1 ZINC000408822544 560645181 /nfs/dbraw/zinc/64/51/81/560645181.db2.gz NQFNGPUKONDJJN-UHFFFAOYSA-N 0 0 406.286 4.824 40 30 HJEBRN COc1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 ZINC000408852042 560646858 /nfs/dbraw/zinc/64/68/58/560646858.db2.gz QLGNVDLCLFDXMP-MOSHPQCFSA-N 0 0 402.235 4.841 40 30 HJEBRN COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1 ZINC000408851010 560647245 /nfs/dbraw/zinc/64/72/45/560647245.db2.gz UJAUAWMVFKGVHH-MXAYSNPKSA-N 0 0 424.522 4.918 40 30 HJEBRN CCOc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC ZINC000408867098 560648557 /nfs/dbraw/zinc/64/85/57/560648557.db2.gz ISTMBWJXBBOWLL-MOSHPQCFSA-N 0 0 412.511 4.693 40 30 HJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3Cl)o2)cc1C ZINC000408867327 560648606 /nfs/dbraw/zinc/64/86/06/560648606.db2.gz IFWNQTLYISQAGA-WYMPLXKRSA-N 0 0 409.873 4.555 40 30 HJEBRN Cc1cc(Br)ccc1/N=C\c1ccc(O)c(I)c1 ZINC000408904718 560651766 /nfs/dbraw/zinc/65/17/66/560651766.db2.gz NNTBCYWKIKTTHY-IUXPMGMMSA-N 0 0 416.056 4.818 40 30 HJEBRN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccccc1 ZINC000408909272 560652930 /nfs/dbraw/zinc/65/29/30/560652930.db2.gz GYSWRPQAXOUXRH-XGHAMVSDSA-N 0 0 412.511 4.726 40 30 HJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000408918648 560654570 /nfs/dbraw/zinc/65/45/70/560654570.db2.gz NEULRUZKXQHKGD-LDADJPATSA-N 0 0 413.882 4.597 40 30 HJEBRN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1OC ZINC000408918856 560654572 /nfs/dbraw/zinc/65/45/72/560654572.db2.gz PTYQXLSHPVGTGB-AWQFTUOYSA-N 0 0 424.238 4.531 40 30 HJEBRN O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 ZINC000408931400 560655697 /nfs/dbraw/zinc/65/56/97/560655697.db2.gz LDESOGWDQSSQND-KOEQRZSOSA-N 0 0 417.465 4.761 40 30 HJEBRN CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000408935724 560656047 /nfs/dbraw/zinc/65/60/47/560656047.db2.gz DNKVPNMPTBVRTQ-OQLLNIDSSA-N 0 0 406.663 4.998 40 30 HJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408946168 560656630 /nfs/dbraw/zinc/65/66/30/560656630.db2.gz YIZZVUCXGKKRGP-LZYBPNLTSA-N 0 0 416.817 4.542 40 30 HJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(Cl)c2)C1=O ZINC000408995857 560662587 /nfs/dbraw/zinc/66/25/87/560662587.db2.gz FGHXQYFBKQXJQM-ATVHPVEESA-N 0 0 415.898 4.892 40 30 HJEBRN CCOc1cc(C=NNc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409005649 560664515 /nfs/dbraw/zinc/66/45/15/560664515.db2.gz GBOOJKZRNUNXBP-XYGWBWBKSA-N 0 0 403.482 4.857 40 30 HJEBRN CCOc1cc(C=NNc2ccccc2)ccc1OCC(=O)Nc1ccccc1C ZINC000409007897 560664858 /nfs/dbraw/zinc/66/48/58/560664858.db2.gz RMNQXWKJBGRIJL-XYGWBWBKSA-N 0 0 403.482 4.857 40 30 HJEBRN N#CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl ZINC000409040546 560668896 /nfs/dbraw/zinc/66/88/96/560668896.db2.gz SRGLBKVSOHEIEG-FPQMYIDKSA-N 0 0 412.092 4.610 40 30 HJEBRN COc1cc(C(=O)O/N=C(/Cc2ccccc2)c2cccs2)cc(OC)c1OC 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HJEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC ZINC000409100874 560677084 /nfs/dbraw/zinc/67/70/84/560677084.db2.gz XBJHUPBQBVZMKF-RVDMUPIBSA-N 0 0 424.316 4.635 40 30 HJEBRN COC(=O)c1ccc(C)c(-c2ccc(CN=Nc3ccc(C(F)(F)F)cn3)o2)c1 ZINC000409101025 560677157 /nfs/dbraw/zinc/67/71/57/560677157.db2.gz OPONQDLECWUOKK-OPEKNORGSA-N 0 0 403.360 4.901 40 30 HJEBRN O=C(COc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1)Nc1ccccc1 ZINC000409103209 560677585 /nfs/dbraw/zinc/67/75/85/560677585.db2.gz FWLCMMUPIUUOTN-RPPGKUMJSA-N 0 0 414.387 4.564 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc32)C1=O ZINC000409146506 560684804 /nfs/dbraw/zinc/68/48/04/560684804.db2.gz TTXHWENCSHNKJT-KGENOOAVSA-N 0 0 402.425 4.637 40 30 HJEBRN C#CCOc1c(I)cc(/C=N/c2cccc(C)c2C)cc1OC ZINC000409214149 560696291 /nfs/dbraw/zinc/69/62/91/560696291.db2.gz WOUJDXLNVYRXAQ-CIAFOILYSA-N 0 0 419.262 4.679 40 30 HJEBRN O=[N+]([O-])c1ccc(Oc2ccc(C=NNc3ccc(Br)cc3)cc2)nc1 ZINC000409216447 560697344 /nfs/dbraw/zinc/69/73/44/560697344.db2.gz LFPOVYHYNJMOHX-NHDPSOOVSA-N 0 0 413.231 4.991 40 30 HJEBRN COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2C)NC1=O ZINC000409235122 560701014 /nfs/dbraw/zinc/70/10/14/560701014.db2.gz NVVNEVZHHWEJGP-STZFKDTASA-N 0 0 407.539 4.886 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(CC)cc1 ZINC000409315099 560709356 /nfs/dbraw/zinc/70/93/56/560709356.db2.gz NGMAEXKXBZFGGZ-UHFFFAOYSA-N 0 0 412.331 4.946 40 30 HJEBRN Cc1c(C=NN2C(=O)CSC2=S)c2ccccc2n1Cc1ccccc1Cl ZINC000409331241 560710348 /nfs/dbraw/zinc/71/03/48/560710348.db2.gz MXEKZZBDLVDEIJ-LSHDLFTRSA-N 0 0 413.955 4.846 40 30 HJEBRN CC/N=C1\S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1CC ZINC000109596656 560757296 /nfs/dbraw/zinc/75/72/96/560757296.db2.gz ALISRODVQSMCNR-XXUJCTABSA-N 0 0 405.863 4.820 40 30 HJEBRN O=c1[nH]ncc(NN=Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)c1Cl ZINC000011990314 560776149 /nfs/dbraw/zinc/77/61/49/560776149.db2.gz LWKZLOHZMFBJPX-GZIVZEMBSA-N 0 0 423.687 4.755 40 30 HJEBRN COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)NC3=O)o2)cc1 ZINC000113834329 560805217 /nfs/dbraw/zinc/80/52/17/560805217.db2.gz XXZRQMFKVZDVDR-CPNJWEJPSA-N 0 0 404.447 4.625 40 30 HJEBRN O=S(=O)(N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)c1ccccc1 ZINC000020233511 560883261 /nfs/dbraw/zinc/88/32/61/560883261.db2.gz KCXGZBKQKOKPSU-KOEQRZSOSA-N 0 0 416.502 4.731 40 30 HJEBRN CCN1c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)=CC1(C)C ZINC000208509358 568446822 /nfs/dbraw/zinc/44/68/22/568446822.db2.gz WUORPDATYXFVOW-LPYMAVHISA-N 0 0 409.446 4.971 40 30 HJEBRN COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C ZINC000020762624 568458518 /nfs/dbraw/zinc/45/85/18/568458518.db2.gz GUIQTZAVPOLBLD-ZMOGYAJESA-N 0 0 412.877 4.788 40 30 HJEBRN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000025662630 568530003 /nfs/dbraw/zinc/53/00/03/568530003.db2.gz RRAQNKGVKSCOEA-GVZVNMCZSA-N 0 0 416.558 4.628 40 30 HJEBRN Cc1ccc(NN=C2c3cc(C(F)(F)F)ccc3N(C3CSC3)C2=O)c(C)c1 ZINC000223744510 568557902 /nfs/dbraw/zinc/55/79/02/568557902.db2.gz PJFUVIFAYUUDAH-BWAHOGKJSA-N 0 0 405.445 4.600 40 30 HJEBRN N#Cc1ccnc(Nc2nc([C@@H]3CCCN3CCOCc3ccccc3)cs2)c1 ZINC000585293863 568746170 /nfs/dbraw/zinc/74/61/70/568746170.db2.gz BFTQEZLMMAJUKZ-FQEVSTJZSA-N 0 0 405.527 4.507 40 30 HJEBRN Cc1sc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)c(C#N)c1C ZINC000001329664 568914221 /nfs/dbraw/zinc/91/42/21/568914221.db2.gz NNPKFDMYUYSOES-UHFFFAOYSA-N 0 0 419.535 4.906 40 30 HJEBRN CCOc1ccc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)c(C#N)cc2c1 ZINC000001354814 568915321 /nfs/dbraw/zinc/91/53/21/568915321.db2.gz CEYNCKSWZJYJGE-OAHLLOKOSA-N 0 0 403.507 4.575 40 30 HJEBRN CCOC(=O)c1sc(NC=CC(=O)c2cccc(OC(F)F)c2)c(C#N)c1C ZINC000002792326 568932272 /nfs/dbraw/zinc/93/22/72/568932272.db2.gz NELUWGKOLFRIEM-BQYQJAHWSA-N 0 0 406.410 4.515 40 30 HJEBRN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 ZINC000004626455 568934194 /nfs/dbraw/zinc/93/41/94/568934194.db2.gz RYVPYGYBLJNONT-RDTXWAMCSA-N 0 0 408.336 4.950 40 30 HJEBRN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 ZINC000004626456 568934235 /nfs/dbraw/zinc/93/42/35/568934235.db2.gz RYVPYGYBLJNONT-KBXCAEBGSA-N 0 0 408.336 4.950 40 30 HJEBRN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000059433360 568954510 /nfs/dbraw/zinc/95/45/10/568954510.db2.gz LTDNKSWNPMVSCE-ZCOIRKDISA-N 0 0 404.469 4.519 40 30 HJEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(C(C)C)cc3)nc2cc1OC ZINC000035288926 569016902 /nfs/dbraw/zinc/01/69/02/569016902.db2.gz KQHMLQJEHBDIBT-UHFFFAOYSA-N 0 0 421.522 4.978 40 30 HJEBRN Cc1cc(C)c2cc(C#N)c(NCCNC(=S)Nc3cccc(C)c3C)nc2c1 ZINC000035292336 569025468 /nfs/dbraw/zinc/02/54/68/569025468.db2.gz VAPBSXQKXLGJNH-UHFFFAOYSA-N 0 0 403.555 4.739 40 30 HJEBRN COc1ccc(NC(=S)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 ZINC000035310902 569030755 /nfs/dbraw/zinc/03/07/55/569030755.db2.gz WOZYGWZERXCQJV-UHFFFAOYSA-N 0 0 419.554 4.521 40 30 HJEBRN Cc1ccc(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c(C)c1 ZINC000035312922 569030913 /nfs/dbraw/zinc/03/09/13/569030913.db2.gz NZQUAZPDTLYRDN-UHFFFAOYSA-N 0 0 403.555 4.739 40 30 HJEBRN C=CCSc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000219809680 569039462 /nfs/dbraw/zinc/03/94/62/569039462.db2.gz LIFVRQBWFJXSTE-UHFFFAOYSA-N 0 0 406.473 4.946 40 30 HJEBRN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NCc2ccc(Cl)cc2)c1C ZINC000010118962 569342915 /nfs/dbraw/zinc/34/29/15/569342915.db2.gz AVWQDZVYJSNIFY-ZMOGYAJESA-N 0 0 412.877 4.788 40 30 HJEBRN C[C@H]1CCCCN1c1nc(N=NCc2ccccc2F)nc(Nc2ccccc2F)n1 ZINC000033725357 569362471 /nfs/dbraw/zinc/36/24/71/569362471.db2.gz FPSSHUXJWHEGBI-CAUYNWHBSA-N 0 0 423.471 4.718 40 30 HJEBRN CCCOc1ccc(Br)cc1/C=N\OCC(=O)Nc1ccc(C)cc1 ZINC000035105233 569362592 /nfs/dbraw/zinc/36/25/92/569362592.db2.gz BYAUFQVYOZUTJY-MTJSOVHGSA-N 0 0 405.292 4.536 40 30 HJEBRN CCOc1cc(/C=N\OCC(=O)Nc2cccc(C)c2)ccc1OCc1ccccc1 ZINC000107709732 569362797 /nfs/dbraw/zinc/36/27/97/569362797.db2.gz CGHPDSPRUODGQU-QQXSKIMKSA-N 0 0 418.493 4.962 40 30 HJEBRN COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=Cc2ccc(O)cc2)C1=O ZINC000107733819 569362815 /nfs/dbraw/zinc/36/28/15/569362815.db2.gz VFKXSKARSSILPF-RQZCQDPDSA-N 0 0 404.249 4.576 40 30 HJEBRN Cc1c(F)cccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N ZINC000000662241 569384054 /nfs/dbraw/zinc/38/40/54/569384054.db2.gz VNQVTZXIPYITAT-UHFFFAOYSA-N 0 0 421.453 4.527 40 30 HJEBRN Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl ZINC000006846330 569387416 /nfs/dbraw/zinc/38/74/16/569387416.db2.gz UDVTVRPPMBCMAO-SNVBAGLBSA-N 0 0 403.960 4.833 40 30 HJEBRN N#Cc1ccccc1COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 ZINC000008169731 569389521 /nfs/dbraw/zinc/38/95/21/569389521.db2.gz SYJLQMGZQSNXKL-UHFFFAOYSA-N 0 0 413.502 4.981 40 30 HJEBRN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cccc(C)c3)c(C)c2s1 ZINC000072228764 571306685 /nfs/dbraw/zinc/30/66/85/571306685.db2.gz BWCQBXJAZXPFHS-MYYYXRDXSA-N 0 0 410.543 5.437 40 30 HJEBRN COc1cc(Br)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC ZINC000408977026 571310729 /nfs/dbraw/zinc/31/07/29/571310729.db2.gz CEMYVRATZIPWRH-UHFFFAOYSA-N 0 0 424.298 4.958 40 30 HJEBRN CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000030728812 518219823 /nfs/dbraw/zinc/21/98/23/518219823.db2.gz CTHNQUQSBBJQFV-VMYXTEHFSA-N 0 0 421.375 4.666 40 30 in-vitro HJEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(SC)cc1 ZINC000224990996 518807616 /nfs/dbraw/zinc/80/76/16/518807616.db2.gz VBKPQTHTHIXSEU-UHFFFAOYSA-N 0 0 416.337 4.691 40 30 HJEBRN CCOC(=O)/C(C(=O)c1ccccc1)=C(/OC(=O)c1ccccc1)c1ccccc1 ZINC000017420331 520398525 /nfs/dbraw/zinc/39/85/25/520398525.db2.gz SWZRWIKPIWXZQZ-XTQSDGFTSA-N 0 0 400.430 4.701 40 30 HJEBRN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2 ZINC000022135340 520639321 /nfs/dbraw/zinc/63/93/21/520639321.db2.gz HBDJSDPWYIRZES-DWOGNFPJSA-N 0 0 424.526 4.913 40 30 HJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N\c1ccccc1C ZINC000028706078 521701228 /nfs/dbraw/zinc/70/12/28/521701228.db2.gz NRZZXMMYCZSCFR-IIPXAIGGSA-N 0 0 417.481 4.644 40 30 HJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000026456687 524582300 /nfs/dbraw/zinc/58/23/00/524582300.db2.gz MXLOTMOFTFFFBD-MCMMXHMISA-N 0 0 421.928 4.896 40 30 HJEBRN Cc1ccccc1Cn1c2ccccc2nc1SCC(=O)Nc1cccc(C#N)c1 ZINC000041076840 525211901 /nfs/dbraw/zinc/21/19/01/525211901.db2.gz IUPZEQVDZQFRHC-UHFFFAOYSA-N 0 0 412.518 4.996 40 30 HJEBRN Cc1ccc2nc(-c3ccc(NC(=N)Nc4ncccc4[N+](=O)[O-])cc3)sc2c1 ZINC000225243746 526240940 /nfs/dbraw/zinc/24/09/40/526240940.db2.gz DIIKNOVEXOQMMC-UHFFFAOYSA-N 0 0 404.455 4.633 40 30 HJEBRN CC1(C)CC(=O)C(=CNc2nc(-c3ccc(Br)cc3)cs2)C(=O)C1 ZINC000001636066 557277722 /nfs/dbraw/zinc/27/77/22/557277722.db2.gz CKMMONRUKWLFJM-UHFFFAOYSA-N 0 0 405.317 4.827 40 30 HJEBRN COc1cccc([C@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000001725313 557283023 /nfs/dbraw/zinc/28/30/23/557283023.db2.gz YGWUWPYYYFNKPI-UYAOXDASSA-N 0 0 404.528 4.834 40 30 HJEBRN C=CCOc1c(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cccc1OC ZINC000408535820 557334058 /nfs/dbraw/zinc/33/40/58/557334058.db2.gz WXZFZQNNSCBYQE-SFQUDFHCSA-N 0 0 401.484 4.805 40 30 HJEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1CC ZINC000408560218 557457847 /nfs/dbraw/zinc/45/78/47/557457847.db2.gz FBNSEYXGOYWLBA-UHFFFAOYSA-N 0 0 404.580 4.940 40 30 HJEBRN CCc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000408575223 557478832 /nfs/dbraw/zinc/47/88/32/557478832.db2.gz HMLPXKOGUBHTCX-UHFFFAOYSA-N 0 0 411.457 4.729 40 30 HJEBRN O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1cccc(Cl)c1 ZINC000408575281 557478868 /nfs/dbraw/zinc/47/88/68/557478868.db2.gz IVEIYNDGHYGMSS-UHFFFAOYSA-N 0 0 417.848 4.820 40 30 HJEBRN Cc1cc(C)cc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c1 ZINC000408575901 557479326 /nfs/dbraw/zinc/47/93/26/557479326.db2.gz OLMKNDUDQVRGRN-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN CCc1ccccc1NC(=O)COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 ZINC000408576211 557479584 /nfs/dbraw/zinc/47/95/84/557479584.db2.gz UADPDKQCCNPPDI-UHFFFAOYSA-N 0 0 411.457 4.729 40 30 HJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F ZINC000408590231 557499823 /nfs/dbraw/zinc/49/98/23/557499823.db2.gz GVZWGWIIOJEOFS-ZMOGYAJESA-N 0 0 410.401 4.872 40 30 HJEBRN COC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4s3)c2C)cc1 ZINC000408592604 557506295 /nfs/dbraw/zinc/50/62/95/557506295.db2.gz ZSEVZRTUZYPKIO-YDZHTSKRSA-N 0 0 404.495 4.936 40 30 HJEBRN N#CCCN(CCC#N)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000004516584 557562411 /nfs/dbraw/zinc/56/24/11/557562411.db2.gz BTMQIYBFJKOABS-UHFFFAOYSA-N 0 0 416.506 4.757 40 30 HJEBRN O=C(/C=C\c1cc(Br)ccc1O)/C=C\c1cc(Br)ccc1O ZINC000004974447 557619241 /nfs/dbraw/zinc/61/92/41/557619241.db2.gz GHQJYKKGXCSWOF-IOBHVTPZSA-N 0 0 424.088 4.919 40 30 HJEBRN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F ZINC000005415574 557652461 /nfs/dbraw/zinc/65/24/61/557652461.db2.gz YWCNCKHQKGMABV-UHLQLGJQSA-N 0 0 402.146 4.850 40 30 HJEBRN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@H]1C(=O)CC(C)(C)C[C@]1(O)O2 ZINC000005734449 557671827 /nfs/dbraw/zinc/67/18/27/557671827.db2.gz UKZIJXQQAJBULQ-PWHSHALESA-N 0 0 402.918 4.791 40 30 HJEBRN Cc1cc(C)c2nc(NCCCNC(=O)Nc3c(C)cccc3C)c(C#N)cc2c1 ZINC000035312783 557688544 /nfs/dbraw/zinc/68/85/44/557688544.db2.gz HKBCIYJCWMRUKO-UHFFFAOYSA-N 0 0 401.514 4.964 40 30 HJEBRN CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1O ZINC000408691739 557707509 /nfs/dbraw/zinc/70/75/09/557707509.db2.gz OIRFGBHKFPPNQE-RMKNXTFCSA-N 0 0 408.235 4.600 40 30 HJEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 ZINC000408694052 557711872 /nfs/dbraw/zinc/71/18/72/557711872.db2.gz AFBUZBIRWRBDIE-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(Br)cc3)S2)cc1 ZINC000006870406 557727622 /nfs/dbraw/zinc/72/76/22/557727622.db2.gz UZIANVPNQCEPDH-WJDWOHSUSA-N 0 0 403.301 4.739 40 30 HJEBRN COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2C)NC1=O ZINC000408721237 557768922 /nfs/dbraw/zinc/76/89/22/557768922.db2.gz NASLUIHXUJDCEB-YBEGLDIGSA-N 0 0 403.301 4.658 40 30 HJEBRN O=[N+]([O-])c1ccc(-c2ccc(C=NNC(=Nc3ccccn3)c3ccccn3)o2)cc1 ZINC000008036122 557770706 /nfs/dbraw/zinc/77/07/06/557770706.db2.gz ZHZPJIFWWPTLKP-MFKUBSTISA-N 0 0 412.409 4.538 40 30 HJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(F)cc1 ZINC000408749342 557813383 /nfs/dbraw/zinc/81/33/83/557813383.db2.gz GBBSGFZTZWEJIA-MSXFZWOLSA-N 0 0 410.405 4.553 40 30 HJEBRN CN(C)c1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br ZINC000009195841 557827653 /nfs/dbraw/zinc/82/76/53/557827653.db2.gz KIQMKLOBYKOACE-AWQFTUOYSA-N 0 0 401.135 4.946 40 30 HJEBRN Cc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OCC(C)C)cc1 ZINC000009425927 557842720 /nfs/dbraw/zinc/84/27/20/557842720.db2.gz SWEBHQPIIZGNOO-UHFFFAOYSA-N 0 0 415.287 4.643 40 30 HJEBRN COCc1cc(C)nc(N=NCc2ccccc2OCc2ccccc2F)c1C#N ZINC000016267746 558782485 /nfs/dbraw/zinc/78/24/85/558782485.db2.gz UVDBSSKIWVFXMU-ZMFRSBBQSA-N 0 0 404.445 4.572 40 30 HJEBRN O=C1C[C@H](Nc2ccccc2Br)C=C1Nc1ccccc1Br ZINC000016450451 558792528 /nfs/dbraw/zinc/79/25/28/558792528.db2.gz WMNUBHZUIMWRTK-LLVKDONJSA-N 0 0 422.120 4.961 40 30 HJEBRN CCCC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000016755234 558805513 /nfs/dbraw/zinc/80/55/13/558805513.db2.gz BIXPSTMFUQVXIM-RWNPKEDZSA-N 0 0 422.959 4.724 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NC2C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000017352244 558827101 /nfs/dbraw/zinc/82/71/01/558827101.db2.gz AVBFPPASPXEMCY-XJQMLFBMSA-N 0 0 404.382 4.843 40 30 HJEBRN N#C[C@@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)C1c1ccccc1O ZINC000019325925 558867775 /nfs/dbraw/zinc/86/77/75/558867775.db2.gz URGZWCGWLFKZMA-ZEQRLZLVSA-N 0 0 408.505 4.928 40 30 in-vitro HJEBRN C=CCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1Cl ZINC000222719127 558994652 /nfs/dbraw/zinc/99/46/52/558994652.db2.gz NDASPZFXPNSFEF-UHFFFAOYSA-N 0 0 409.338 4.781 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(Br)c1 ZINC000100456663 559135508 /nfs/dbraw/zinc/13/55/08/559135508.db2.gz VHILHGOJDYNTFV-FRKPEAEDSA-N 0 0 400.026 4.576 40 30 HJEBRN C=CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 ZINC000224071621 559195214 /nfs/dbraw/zinc/19/52/14/559195214.db2.gz NGMZJQGPSKTWDR-JWGURIENSA-N 0 0 402.450 4.562 40 30 HJEBRN CC(=O)O[C@@H](C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118913979 559205206 /nfs/dbraw/zinc/20/52/06/559205206.db2.gz BYOXXAISBYDIEU-BTEGADBXSA-N 0 0 416.558 4.580 40 30 biogenic,in-vitro HJEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224661416 559251226 /nfs/dbraw/zinc/25/12/26/559251226.db2.gz UHBSPQIYZLJFFQ-UHFFFAOYSA-N 0 0 401.528 4.706 40 30 HJEBRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224954154 559264910 /nfs/dbraw/zinc/26/49/10/559264910.db2.gz VCVYVMRPTZKIFV-UHFFFAOYSA-N 0 0 405.825 4.749 40 30 HJEBRN Cc1sc(NC(=O)CSc2nc(C)nc3sc(C)c(C)c32)c(C#N)c1C ZINC000004217436 560604202 /nfs/dbraw/zinc/60/42/02/560604202.db2.gz JKQJMIVGYJLONW-UHFFFAOYSA-N 0 0 402.570 4.897 40 30 HJEBRN COc1ccccc1/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1CCCO ZINC000004858450 560612228 /nfs/dbraw/zinc/61/22/28/560612228.db2.gz LUXGJNAVAQJMEP-VHXPQNKSSA-N 0 0 407.539 4.838 40 30 HJEBRN CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\c1ccccc1OC)S3 ZINC000004858702 560612247 /nfs/dbraw/zinc/61/22/47/560612247.db2.gz RLEXYPVWIUPSQB-WJTDDFOZSA-N 0 0 423.538 4.884 40 30 HJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 ZINC000004944117 560616155 /nfs/dbraw/zinc/61/61/55/560616155.db2.gz SCMBWRFDBGRFCN-YEJXKQKISA-N 0 0 407.901 4.588 40 30 HJEBRN COc1ccc([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000004944917 560616837 /nfs/dbraw/zinc/61/68/37/560616837.db2.gz RAMUVEFTFPDPAL-GOSISDBHSA-N 0 0 421.493 4.548 40 30 HJEBRN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000005444121 560626339 /nfs/dbraw/zinc/62/63/39/560626339.db2.gz QOSHDVPZPIXUJN-GOSISDBHSA-N 0 0 414.299 4.683 40 30 HJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000408793959 560641805 /nfs/dbraw/zinc/64/18/05/560641805.db2.gz QYQXOSOXYJPXJQ-QGZVFWFLSA-N 0 0 400.261 4.735 40 30 HJEBRN C=CCc1cc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)cc(OC)c1O ZINC000408801926 560642557 /nfs/dbraw/zinc/64/25/57/560642557.db2.gz XBRMOQFISAUNAA-UHFFFAOYSA-N 0 0 415.922 4.854 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)SC1=S ZINC000408811529 560644095 /nfs/dbraw/zinc/64/40/95/560644095.db2.gz MNCGEGOATFWJKB-YBEGLDIGSA-N 0 0 419.911 4.774 40 30 HJEBRN C=CCc1cc(/C=C2\SC(Nc3cc(Cl)ccc3C)NC2=O)cc(OC)c1O ZINC000408811907 560644198 /nfs/dbraw/zinc/64/41/98/560644198.db2.gz OPWSZDMVQGGFFU-UHFFFAOYSA-N 0 0 415.922 4.854 40 30 HJEBRN N#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000408817372 560644694 /nfs/dbraw/zinc/64/46/94/560644694.db2.gz LLVWNOODMMOWLZ-WJDWOHSUSA-N 0 0 415.268 4.592 40 30 HJEBRN C=CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N\CC)N(CC)C3=O)c2C)cc1 ZINC000408845392 560646492 /nfs/dbraw/zinc/64/64/92/560646492.db2.gz MQANJPUWNMBTAA-YACCPEJUSA-N 0 0 409.555 4.971 40 30 HJEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000408856267 560647891 /nfs/dbraw/zinc/64/78/91/560647891.db2.gz PXYJBKVUHKFXKW-LMCHCYRTSA-N 0 0 416.930 4.850 40 30 HJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(Br)cc2)S1 ZINC000408872105 560649078 /nfs/dbraw/zinc/64/90/78/560649078.db2.gz KMQQFNVDWXVHHZ-YBEGLDIGSA-N 0 0 403.301 4.658 40 30 HJEBRN C=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000408873463 560649093 /nfs/dbraw/zinc/64/90/93/560649093.db2.gz UJTUSRVQRSCZDN-UHFFFAOYSA-N 0 0 424.456 4.835 40 30 HJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1 ZINC000408907007 560651984 /nfs/dbraw/zinc/65/19/84/560651984.db2.gz FXPJBHANHIFEIZ-ZSICUCBDSA-N 0 0 424.522 4.561 40 30 HJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OC(C)C ZINC000408913187 560653560 /nfs/dbraw/zinc/65/35/60/560653560.db2.gz TYUTUFREDWJRFY-UHFFFAOYSA-N 0 0 401.256 4.708 40 30 HJEBRN CC1=NOC(=O)/C1=C/c1ccc(OCc2cc(C)cc(C)c2)c(Br)c1 ZINC000408939550 560656250 /nfs/dbraw/zinc/65/62/50/560656250.db2.gz NACVWWBODLTFEL-RQZCQDPDSA-N 0 0 400.272 4.961 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2OCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000408944703 560656493 /nfs/dbraw/zinc/65/64/93/560656493.db2.gz UTASMUHFFOWJDV-UUYOSTAYSA-N 0 0 410.361 4.667 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OC)c(OC)c3)S2)cc1 ZINC000408955725 560657184 /nfs/dbraw/zinc/65/71/84/560657184.db2.gz YUIYEUNQFRRQFM-GZTJUZNOSA-N 0 0 418.902 4.648 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(Br)s3)S2)cc1 ZINC000408954287 560657348 /nfs/dbraw/zinc/65/73/48/560657348.db2.gz SHTIVKKOKDDQOB-UKTHLTGXSA-N 0 0 409.330 4.801 40 30 HJEBRN CCc1cccc(C)c1-n1c(C)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1C ZINC000408960462 560657925 /nfs/dbraw/zinc/65/79/25/560657925.db2.gz LXWJMVMHDZYIIL-BUVRLJJBSA-N 0 0 409.555 4.586 40 30 HJEBRN CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC ZINC000408961846 560658284 /nfs/dbraw/zinc/65/82/84/560658284.db2.gz OMSREKHGRDYZFO-KZKLBEMASA-N 0 0 400.475 4.903 40 30 HJEBRN Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1ccc(O)cc1 ZINC000408963829 560658758 /nfs/dbraw/zinc/65/87/58/560658758.db2.gz PNUROVGZELCRIM-FYJGNVAPSA-N 0 0 403.507 5.000 40 30 HJEBRN COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)o1 ZINC000408965766 560659119 /nfs/dbraw/zinc/65/91/19/560659119.db2.gz LVDNPFUBDRAEPD-XDHOZWIPSA-N 0 0 422.437 4.764 40 30 HJEBRN C=CCN(CC=C)C(=O)c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 ZINC000408976497 560660494 /nfs/dbraw/zinc/66/04/94/560660494.db2.gz RELDVUXPDGCDNC-UHFFFAOYSA-N 0 0 405.461 4.694 40 30 HJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)cc1 ZINC000408995962 560662585 /nfs/dbraw/zinc/66/25/85/560662585.db2.gz CEBPXKJADARGPJ-JCMHNJIXSA-N 0 0 403.478 4.745 40 30 HJEBRN CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(C)C ZINC000409030777 560668299 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HJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C ZINC000014126793 560838564 /nfs/dbraw/zinc/83/85/64/560838564.db2.gz HZVHGKFDUBOPKV-UHFFFAOYSA-N 0 0 422.554 4.699 40 30 HJEBRN COc1ccc(-c2c(C)nn3c2N=C2C[C@H](C)CC(=O)C2[C@@H]3c2cccnc2)cc1 ZINC000014163788 560839550 /nfs/dbraw/zinc/83/95/50/560839550.db2.gz ASCFWFSHOKONEB-PSLXWICFSA-N 0 0 400.482 4.530 40 30 HJEBRN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 ZINC000018054019 560871091 /nfs/dbraw/zinc/87/10/91/560871091.db2.gz UTCILXYUGBDCPO-HSZRJFAPSA-N 0 0 402.494 4.610 40 30 HJEBRN CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000019972688 560877712 /nfs/dbraw/zinc/87/77/12/560877712.db2.gz ISYJIFSIELHZTC-UHFFFAOYSA-N 0 0 415.917 4.838 40 30 HJEBRN N#CC1(C#N)[C@H]2CCCCCCCCCC[C@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccncc1)O3 ZINC000004183669 560893562 /nfs/dbraw/zinc/89/35/62/560893562.db2.gz YYQWGEUXAVURMY-DVJXIFHOSA-N 0 0 417.513 4.931 40 30 HJEBRN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 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4.981 40 30 HJEBRN CCCN1C(=O)N/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000409220476 569386969 /nfs/dbraw/zinc/38/69/69/569386969.db2.gz AHLVBZHEJIYYNS-HYARGMPZSA-N 0 0 411.461 4.593 40 30 HJEBRN CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=S ZINC000409343620 569387043 /nfs/dbraw/zinc/38/70/43/569387043.db2.gz HXBDTEQZCCRFNU-UDWIEESQSA-N 0 0 424.547 4.757 40 30 HJEBRN Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000409416057 569387118 /nfs/dbraw/zinc/38/71/18/569387118.db2.gz ZHNMPVAHALPYOK-UHFFFAOYSA-N 0 0 414.918 4.870 40 30 HJEBRN COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc1OC ZINC000019832470 569430877 /nfs/dbraw/zinc/43/08/77/569430877.db2.gz NLOWYKQJTBGUJS-UHFFFAOYSA-N 0 0 410.271 4.649 40 30 HJEBRN COc1ccc(-c2ccc(C=NN=c3[nH]c4ccc(C)cc4s3)o2)c([N+](=O)[O-])c1 ZINC000095116549 571308727 /nfs/dbraw/zinc/30/87/27/571308727.db2.gz NHJHMZKWFOHJAV-SRZZPIQSSA-N 0 0 408.439 5.228 40 30 HJEBRN C#CCOc1c(Cl)cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1OCC ZINC000408817138 571310663 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COc1cccc(OCc2cc(C=NNc3ccc([N+](=O)[O-])cc3)ccc2OC)c1 ZINC000034807139 526236421 /nfs/dbraw/zinc/23/64/21/526236421.db2.gz ZGPOUHBNYYMBET-UCQKPKSFSA-N 0 0 407.426 4.637 40 30 HJEBRN Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1cccc(C#N)c1 ZINC000032610645 526282943 /nfs/dbraw/zinc/28/29/43/526282943.db2.gz XKIPXLOJRWTBNO-UHFFFAOYSA-N 0 0 415.280 4.967 40 30 HJEBRN C#CCOc1c(Cl)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408553826 557440905 /nfs/dbraw/zinc/44/09/05/557440905.db2.gz BJFYIRJVDLVFLK-IBGZPJMESA-N 0 0 408.306 4.793 40 30 HJEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccccc2OCC)n1CC ZINC000408560543 557458855 /nfs/dbraw/zinc/45/88/55/557458855.db2.gz JZVWOZJMSSRFHV-UHFFFAOYSA-N 0 0 404.580 4.940 40 30 HJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1cccc(F)c1 ZINC000408589200 557497350 /nfs/dbraw/zinc/49/73/50/557497350.db2.gz DGTLDERRLDIZNZ-ZMOGYAJESA-N 0 0 410.401 4.872 40 30 HJEBRN N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1 ZINC000408595305 557512807 /nfs/dbraw/zinc/51/28/07/557512807.db2.gz MGBAWERDTXHJBL-VULFUBBASA-N 0 0 419.868 4.780 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(C)C)c(Br)c2)SC1=S ZINC000408601978 557522653 /nfs/dbraw/zinc/52/26/53/557522653.db2.gz MQAYCAQZCZNYGA-DHDCSXOGSA-N 0 0 412.374 4.871 40 30 HJEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118916414 557639421 /nfs/dbraw/zinc/63/94/21/557639421.db2.gz XKCCGTXQWLOSQQ-WISZKZHUSA-N 0 0 422.569 4.877 40 30 HJEBRN CCOC(=O)[C@@H](C#N)[C@H](c1ccc(N(C)C)cc1)n1c2ccccc2sc1=S ZINC000005393406 557650588 /nfs/dbraw/zinc/65/05/88/557650588.db2.gz DKROIYGFNXJCGY-LPHOPBHVSA-N 0 0 411.552 4.791 40 30 HJEBRN CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F ZINC000005415797 557652477 /nfs/dbraw/zinc/65/24/77/557652477.db2.gz YWCNCKHQKGMABV-VRPMINHXSA-N 0 0 402.146 4.850 40 30 HJEBRN COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 ZINC000005660819 557667066 /nfs/dbraw/zinc/66/70/66/557667066.db2.gz FIDRAURZLQSOQC-PVTBXJRFSA-N 0 0 402.903 4.599 40 30 HJEBRN CCn1c2ccccc2nc1NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408692149 557708150 /nfs/dbraw/zinc/70/81/50/557708150.db2.gz FLCVIFRFYNNUFY-BUVRLJJBSA-N 0 0 415.453 4.989 40 30 HJEBRN COc1ccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc1Br ZINC000408729641 557785366 /nfs/dbraw/zinc/78/53/66/557785366.db2.gz HMVBJYYTGSSZCP-YVLHZVERSA-N 0 0 417.328 4.966 40 30 HJEBRN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408736811 557803017 /nfs/dbraw/zinc/80/30/17/557803017.db2.gz IIAFVOMJQMJZJC-PFRKPPGBSA-N 0 0 417.421 4.539 40 30 HJEBRN CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OC ZINC000408739048 557804401 /nfs/dbraw/zinc/80/44/01/557804401.db2.gz SBXJFORGCFTFCK-WQRHYEAKSA-N 0 0 402.903 4.947 40 30 HJEBRN CCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OC ZINC000408738834 557809080 /nfs/dbraw/zinc/80/90/80/557809080.db2.gz OZSDRWRJUURTKI-ZDLGFXPLSA-N 0 0 402.903 4.947 40 30 HJEBRN Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1 ZINC000408751708 557815987 /nfs/dbraw/zinc/81/59/87/557815987.db2.gz AJMBYVZLZALONQ-OQLLNIDSSA-N 0 0 418.272 4.557 40 30 HJEBRN C#CCOc1ccc(Br)cc1/C=N/NCc1c(Cl)cccc1Cl ZINC000009195031 557827297 /nfs/dbraw/zinc/82/72/97/557827297.db2.gz VDCAURDATSPURQ-UFFVCSGVSA-N 0 0 412.114 4.892 40 30 HJEBRN COC(=O)Cn1c(C)c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 ZINC000009197868 557828098 /nfs/dbraw/zinc/82/80/98/557828098.db2.gz ATUFYYBCWUTRJX-AUEPDCJTSA-N 0 0 404.297 4.553 40 30 HJEBRN CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]2CC=C(C(C)=O)[C@]21C ZINC000036418227 557848369 /nfs/dbraw/zinc/84/83/69/557848369.db2.gz UCOLWRRHMWHIQI-FGKFMBBISA-N 0 0 416.558 4.628 40 30 HJEBRN CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)ccc1OC ZINC000015016484 558702322 /nfs/dbraw/zinc/70/23/22/558702322.db2.gz FDEUGPYFMNRDAD-JLZFKDTQSA-N 0 0 402.903 4.981 40 30 HJEBRN O=C1C[C@@H](Nc2ccccc2Br)C=C1Nc1ccccc1Br ZINC000016450450 558792428 /nfs/dbraw/zinc/79/24/28/558792428.db2.gz WMNUBHZUIMWRTK-NSHDSACASA-N 0 0 422.120 4.961 40 30 HJEBRN O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(I)cc1 ZINC000016740834 559079176 /nfs/dbraw/zinc/07/91/76/559079176.db2.gz LZGYBIQGZFCGKH-XCVCLJGOSA-N 0 0 400.162 4.789 40 30 HJEBRN CCCCCCCCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461910 559147043 /nfs/dbraw/zinc/14/70/43/559147043.db2.gz ISKWNMBOOKAKTR-UHFFFAOYSA-N 0 0 414.575 4.634 40 30 HJEBRN O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000104315933 559160321 /nfs/dbraw/zinc/16/03/21/559160321.db2.gz YXYOJEMCUKCGOL-TZKOODLUSA-N 0 0 411.417 4.966 40 30 HJEBRN CCOC(=O)c1cccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)c1 ZINC000004849099 559169917 /nfs/dbraw/zinc/16/99/17/559169917.db2.gz JQALHZHSIZDYBM-UHFFFAOYSA-N 0 0 419.506 4.631 40 30 HJEBRN C[C@@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000014673523 559171983 /nfs/dbraw/zinc/17/19/83/559171983.db2.gz HBGTTWACRSKBOC-MOROIOLQSA-N 0 0 416.468 4.508 40 30 HJEBRN CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](OC(=O)CC)C[C@]4(C)[C@H]3CC[C@]12C ZINC000118931491 559206337 /nfs/dbraw/zinc/20/63/37/559206337.db2.gz YXMVVUNPKPIUQA-SKYCMJEESA-N 0 0 416.558 4.772 40 30 HJEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000004944896 560616826 /nfs/dbraw/zinc/61/68/26/560616826.db2.gz IQUXYTUALLQKDL-KRWDZBQOSA-N 0 0 421.493 4.548 40 30 HJEBRN CCc1ccccc1N1C(=O)C[C@@H](c2ccc(OC)cc2OC)C2=C1CCCC2=O ZINC000004944954 560616905 /nfs/dbraw/zinc/61/69/05/560616905.db2.gz OTCCVAZLAOFTCR-IBGZPJMESA-N 0 0 405.494 4.794 40 30 HJEBRN Oc1ccc(/C=N\c2ccccc2Br)cc1I ZINC000408963348 560658632 /nfs/dbraw/zinc/65/86/32/560658632.db2.gz NJNLOFCPTXGITE-PXNMLYILSA-N 0 0 402.029 4.510 40 30 HJEBRN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000005174399 560624932 /nfs/dbraw/zinc/62/49/32/560624932.db2.gz AXNWYWDFZWGMIC-BUVRLJJBSA-N 0 0 414.340 4.644 40 30 HJEBRN CCc1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 ZINC000408763421 560629436 /nfs/dbraw/zinc/62/94/36/560629436.db2.gz OFCSXCBHPYEYGK-LPYMAVHISA-N 0 0 407.430 4.919 40 30 HJEBRN C=CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC ZINC000408769330 560638910 /nfs/dbraw/zinc/63/89/10/560638910.db2.gz RFVFEPVHLIMYGT-FQWPPLDYSA-N 0 0 410.539 4.812 40 30 HJEBRN O=C(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccccc1 ZINC000408790592 560641595 /nfs/dbraw/zinc/64/15/95/560641595.db2.gz QGJHIYJRBWTVEI-FOKLQQMPSA-N 0 0 416.264 4.592 40 30 HJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Cl)cc1Cl ZINC000408790261 560641604 /nfs/dbraw/zinc/64/16/04/560641604.db2.gz OMHVIKBXFOTWBE-QGZVFWFLSA-N 0 0 400.261 4.735 40 30 HJEBRN C=CCn1c(C)c(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c2ccccc21 ZINC000408806674 560642727 /nfs/dbraw/zinc/64/27/27/560642727.db2.gz AXNLXUDINATROO-MOSHPQCFSA-N 0 0 418.478 4.936 40 30 HJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cccc(Br)c2)S1 ZINC000408858752 560647520 /nfs/dbraw/zinc/64/75/20/560647520.db2.gz PEBZMZYAMSVBAI-YBEGLDIGSA-N 0 0 403.301 4.658 40 30 HJEBRN CCOC(=O)c1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1 ZINC000408862006 560648085 /nfs/dbraw/zinc/64/80/85/560648085.db2.gz WFMBZLSCSJSDPG-BOPFTXTBSA-N 0 0 400.887 4.717 40 30 HJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(Br)o2)S1 ZINC000408874443 560649196 /nfs/dbraw/zinc/64/91/96/560649196.db2.gz BMGBLEKJJLVTPR-GHXNOFRVSA-N 0 0 413.680 4.596 40 30 HJEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCc1ccccc1Cl ZINC000408897102 560651612 /nfs/dbraw/zinc/65/16/12/560651612.db2.gz VRECMNLFSUNOSH-FOKLQQMPSA-N 0 0 412.833 4.677 40 30 HJEBRN CCCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408907585 560652115 /nfs/dbraw/zinc/65/21/15/560652115.db2.gz BOBCMRPXXSMECG-NFYBBCHUSA-N 0 0 411.483 4.926 40 30 HJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408915022 560653997 /nfs/dbraw/zinc/65/39/97/560653997.db2.gz TXCUVJQTXHSRSP-UHFFFAOYSA-N 0 0 415.401 4.645 40 30 HJEBRN CCOc1c(I)cc(/C=N/c2oc(C)c(C)c2C#N)cc1OC ZINC000408918658 560654548 /nfs/dbraw/zinc/65/45/48/560654548.db2.gz NICWHMCGNFCJCN-AWQFTUOYSA-N 0 0 424.238 4.531 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N1CC ZINC000408930546 560655505 /nfs/dbraw/zinc/65/55/05/560655505.db2.gz YKKRGRWFZXZNGF-NEHLPSIOSA-N 0 0 410.539 4.976 40 30 HJEBRN COc1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 ZINC000408951250 560656820 /nfs/dbraw/zinc/65/68/20/560656820.db2.gz IKVRIBVMFKAUEC-MOSHPQCFSA-N 0 0 402.235 4.841 40 30 HJEBRN Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1cc(C)ccn1 ZINC000408960705 560657576 /nfs/dbraw/zinc/65/75/76/560657576.db2.gz HTJMTKZNHHKDCK-DEDYPNTBSA-N 0 0 402.523 4.998 40 30 HJEBRN COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)o2)cc1 ZINC000408960546 560657926 /nfs/dbraw/zinc/65/79/26/560657926.db2.gz GSTCMWRZCCRAMQ-DEDYPNTBSA-N 0 0 418.474 4.933 40 30 HJEBRN Cc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967470 560659304 /nfs/dbraw/zinc/65/93/04/560659304.db2.gz SAFHMYAWJGRVOJ-KSEXSDGBSA-N 0 0 422.337 4.799 40 30 HJEBRN 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/nfs/dbraw/zinc/67/10/94/560671094.db2.gz PQURHNCSDQWOOJ-ZVHZXABRSA-N 0 0 404.470 4.834 40 30 HJEBRN C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCC ZINC000409067167 560672470 /nfs/dbraw/zinc/67/24/70/560672470.db2.gz PKBCQIDPBZTJAI-UHFFFAOYSA-N 0 0 421.537 4.866 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000409072469 560673459 /nfs/dbraw/zinc/67/34/59/560673459.db2.gz NPFPNNWOSRQALR-FYJGNVAPSA-N 0 0 416.842 4.767 40 30 HJEBRN C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(C)c3)o2)C1=O ZINC000409123667 560680047 /nfs/dbraw/zinc/68/00/47/560680047.db2.gz HIFGTIIEDBDOQM-YBEGLDIGSA-N 0 0 402.269 4.687 40 30 HJEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCC ZINC000409125672 560680983 /nfs/dbraw/zinc/68/09/83/560680983.db2.gz AKESQFVQJSHRKQ-OQKWZONESA-N 0 0 421.518 4.766 40 30 HJEBRN C#CCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C1=O ZINC000409143657 560684231 /nfs/dbraw/zinc/68/42/31/560684231.db2.gz DELGLOWKPRVTQF-JWGURIENSA-N 0 0 416.502 4.780 40 30 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CC1(C(Cl)(Cl)Cl)C=CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=CC1 ZINC000005734335 557671649 /nfs/dbraw/zinc/67/16/49/557671649.db2.gz WNGGGZOYKCTUBC-UHFFFAOYSA-N 0 0 405.625 4.773 40 30 HJEBRN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 ZINC000005734447 557671745 /nfs/dbraw/zinc/67/17/45/557671745.db2.gz UKZIJXQQAJBULQ-DNVFCKCGSA-N 0 0 402.918 4.791 40 30 HJEBRN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000005813138 557676065 /nfs/dbraw/zinc/67/60/65/557676065.db2.gz PFMVEKFRDIXCAP-QHCPKHFHSA-N 0 0 412.489 4.844 40 30 HJEBRN O/N=C(\CCCCCCCC/C(=N\O)c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000006220230 557694682 /nfs/dbraw/zinc/69/46/82/557694682.db2.gz BQKWZFHJBPVDAI-BLVCXSLXSA-N 0 0 416.474 4.687 40 30 HJEBRN CCOc1c(I)cc(/C=C/C(=O)c2ccc(C)cc2)cc1OC ZINC000408691578 557707521 /nfs/dbraw/zinc/70/75/21/557707521.db2.gz GADBPACMAPASJW-JXMROGBWSA-N 0 0 422.262 4.903 40 30 HJEBRN O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(Cl)ccc1O ZINC000408740083 557805938 /nfs/dbraw/zinc/80/59/38/557805938.db2.gz DCLGRWGMXBPPFI-AUWJEWJLSA-N 0 0 409.692 4.700 40 30 HJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OC)S2)cc1 ZINC000408758316 558886216 /nfs/dbraw/zinc/88/62/16/558886216.db2.gz ISYKNSKMAXXEEG-BOPFTXTBSA-N 0 0 417.328 4.912 40 30 HJEBRN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@H]2C1 ZINC000257350024 559015133 /nfs/dbraw/zinc/01/51/33/559015133.db2.gz UCOLWRRHMWHIQI-NJSTZEILSA-N 0 0 416.558 4.628 40 30 HJEBRN O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1cc(Cl)ccc1O ZINC000006241458 559112603 /nfs/dbraw/zinc/11/26/03/559112603.db2.gz HIFRQYBCJDEPOI-RIYZIHGNSA-N 0 0 409.692 4.700 40 30 HJEBRN N#Cc1ccnc(Nc2nc([C@H]3CCCCN3CCOCc3ccccc3)cs2)c1 ZINC000585295116 559138127 /nfs/dbraw/zinc/13/81/27/559138127.db2.gz MCWGAPWSSMQFHP-OAQYLSRUSA-N 0 0 419.554 4.897 40 30 HJEBRN COc1ccccc1/C=C1/S/C(=N\c2ccccc2)N(Cc2cccnc2)C1=O ZINC000102430766 559150406 /nfs/dbraw/zinc/15/04/06/559150406.db2.gz CLBFZHZYZIUTBW-LISDSOCTSA-N 0 0 401.491 4.894 40 30 HJEBRN COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014426041 559165968 /nfs/dbraw/zinc/16/59/68/559165968.db2.gz NCQQDKWAEYHGLK-ZDUSSCGKSA-N 0 0 413.499 4.940 40 30 HJEBRN CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1OC(=O)CC ZINC000118928886 559206207 /nfs/dbraw/zinc/20/62/07/559206207.db2.gz CEJCQFWDKRWGSH-FCMFHGFQSA-N 0 0 416.558 4.772 40 30 HJEBRN CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118936696 559206718 /nfs/dbraw/zinc/20/67/18/559206718.db2.gz YWMWIAVBBQGFEY-XGOBLKFQSA-N 0 0 400.559 4.854 40 30 HJEBRN C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224616481 559248358 /nfs/dbraw/zinc/24/83/58/559248358.db2.gz YOFFZVUKVQPHHP-UHFFFAOYSA-N 0 0 416.326 4.782 40 30 HJEBRN C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224755298 559256267 /nfs/dbraw/zinc/25/62/67/559256267.db2.gz BYSYZDOBQYVNAG-UHFFFAOYSA-N 0 0 420.796 4.648 40 30 HJEBRN C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225089064 559269600 /nfs/dbraw/zinc/26/96/00/559269600.db2.gz VZIPHHQSWGKNCM-UHFFFAOYSA-N 0 0 401.271 4.591 40 30 HJEBRN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cc1 ZINC000005200787 560537127 /nfs/dbraw/zinc/53/71/27/560537127.db2.gz BKANPXMTONCVQV-AEFFLSMTSA-N 0 0 411.387 4.667 40 30 HJEBRN N#Cc1cc2ccccc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000001331055 560574340 /nfs/dbraw/zinc/57/43/40/560574340.db2.gz QADGXDFBRHQNKY-UHFFFAOYSA-N 0 0 402.504 4.961 40 30 HJEBRN COc1ccc2nc(SCC(=O)N3c4ccc(F)cc4CC[C@H]3C)c(C#N)cc2c1 ZINC000001354535 560577293 /nfs/dbraw/zinc/57/72/93/560577293.db2.gz DWLVBFBRWPENQC-CQSZACIVSA-N 0 0 421.497 4.714 40 30 HJEBRN Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc12 ZINC000004849040 560610483 /nfs/dbraw/zinc/61/04/83/560610483.db2.gz FYLGJXVZCTYFSH-UHFFFAOYSA-N 0 0 412.312 4.908 40 30 HJEBRN CSc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000004944113 560616189 /nfs/dbraw/zinc/61/61/89/560616189.db2.gz OWZQPDXHJUMQPV-RCDICMHDSA-N 0 0 419.550 4.656 40 30 HJEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446182 560626495 /nfs/dbraw/zinc/62/64/95/560626495.db2.gz UAOSDEPZQDPXRW-JTHBVZDNSA-N 0 0 419.521 4.876 40 30 HJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC ZINC000408779053 560640825 /nfs/dbraw/zinc/64/08/25/560640825.db2.gz PZHBHEQWZHGKGF-HVUZKSCUSA-N 0 0 424.566 4.984 40 30 HJEBRN CC(C)NC(=O)COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000408800838 560642296 /nfs/dbraw/zinc/64/22/96/560642296.db2.gz PTFOIIMIPHXSSQ-QQXSKIMKSA-N 0 0 402.494 4.920 40 30 HJEBRN COc1ccc(NC(=O)COc2ccc(/C=N\c3cc(C)ccc3OC)cc2)cc1 ZINC000408809089 560643740 /nfs/dbraw/zinc/64/37/40/560643740.db2.gz HJJUCKLUAJPTGU-MYYYXRDXSA-N 0 0 404.466 4.780 40 30 HJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2cccc(Cl)c2)cc1 ZINC000408814424 560645039 /nfs/dbraw/zinc/64/50/39/560645039.db2.gz PKLYICHOKLXIMJ-OEAKJJBVSA-N 0 0 414.914 4.540 40 30 HJEBRN C#CCOc1c(Br)cc(/C=C2\Sc3ccccc3C2=O)cc1OC ZINC000408820359 560645448 /nfs/dbraw/zinc/64/54/48/560645448.db2.gz XDUJFLYOOASCFU-BOPFTXTBSA-N 0 0 401.281 4.799 40 30 HJEBRN O=C(NCc1ccco1)c1c(/N=C\c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000408850824 560647211 /nfs/dbraw/zinc/64/72/11/560647211.db2.gz RRTQTOLFJSHRBM-FMCGGJTJSA-N 0 0 409.467 4.809 40 30 HJEBRN C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)N1C ZINC000408929110 560655308 /nfs/dbraw/zinc/65/53/08/560655308.db2.gz HDPJINBYXSBNQH-MDRWVBAWSA-N 0 0 420.893 4.599 40 30 HJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000408929623 560655436 /nfs/dbraw/zinc/65/54/36/560655436.db2.gz LUKZXRRVXJNLIR-JUAGQRJUSA-N 0 0 416.930 4.850 40 30 HJEBRN C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000408929518 560655458 /nfs/dbraw/zinc/65/54/58/560655458.db2.gz KMASIMWJJXZPRS-KWZOLKRCSA-N 0 0 422.550 4.925 40 30 HJEBRN Cc1cc(/C=N\c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000408932642 560656112 /nfs/dbraw/zinc/65/61/12/560656112.db2.gz YOUPUHIPQYNGKA-JLPGSUDCSA-N 0 0 404.470 4.590 40 30 HJEBRN CCOc1ccccc1/N=C\c1cc(Br)c(I)o1 ZINC000408952171 560656978 /nfs/dbraw/zinc/65/69/78/560656978.db2.gz KUHNZTYUQQRCOI-PXNMLYILSA-N 0 0 420.044 4.796 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(OC)cc3)S2)cc1 ZINC000408952220 560656981 /nfs/dbraw/zinc/65/69/81/560656981.db2.gz LLXKSXXMXCZIRK-RCCKNPSSSA-N 0 0 419.506 4.776 40 30 HJEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1Cl ZINC000408952954 560657103 /nfs/dbraw/zinc/65/71/03/560657103.db2.gz NJXPBAGBSPCGED-UBKPWBPPSA-N 0 0 421.472 4.995 40 30 HJEBRN O=C(Cn1cc(/C=N\c2ccc(Cl)cc2Cl)c2ccccc21)N1CCOCC1 ZINC000408962523 560658536 /nfs/dbraw/zinc/65/85/36/560658536.db2.gz SRHGKHDWCJMTOP-MSXFZWOLSA-N 0 0 416.308 4.558 40 30 HJEBRN Cc1ccc(NC(=O)COc2cccc(C=NNc3ccc([N+](=O)[O-])cc3)c2)cc1C ZINC000409006704 560664643 /nfs/dbraw/zinc/66/46/43/560664643.db2.gz KFHWGELEEJFIKF-OYKKKHCWSA-N 0 0 418.453 4.675 40 30 HJEBRN COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000409040630 560668466 /nfs/dbraw/zinc/66/84/66/560668466.db2.gz HFPIWGXBRHJUAI-OYKKKHCWSA-N 0 0 419.437 4.680 40 30 HJEBRN COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OCC(=O)Nc2cccc(C)c2)c1 ZINC000409038728 560668649 /nfs/dbraw/zinc/66/86/49/560668649.db2.gz AWASEMCCAJVYIS-ZVHZXABRSA-N 0 0 419.437 4.680 40 30 HJEBRN Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000409065243 560672208 /nfs/dbraw/zinc/67/22/08/560672208.db2.gz IKXHXNIKNGHXBW-YCPBAFNGSA-N 0 0 402.376 4.683 40 30 HJEBRN O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409085808 560674276 /nfs/dbraw/zinc/67/42/76/560674276.db2.gz ZPWBZKOVVQOENZ-ZHZULCJRSA-N 0 0 400.390 4.518 40 30 HJEBRN C#CCOc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br ZINC000409103812 560675537 /nfs/dbraw/zinc/67/55/37/560675537.db2.gz WWQCQTNHGVWLRL-ZSOIEALJSA-N 0 0 422.200 4.973 40 30 HJEBRN O=C(COc1ccccc1CN=Nc1ccc(C(F)(F)F)cn1)Nc1ccccc1 ZINC000409104607 560675699 /nfs/dbraw/zinc/67/56/99/560675699.db2.gz GAIPGAAFGUGLML-RPPGKUMJSA-N 0 0 414.387 4.564 40 30 HJEBRN COC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc(C(F)(F)F)cn3)c2C)c1 ZINC000409099041 560676394 /nfs/dbraw/zinc/67/63/94/560676394.db2.gz PSFOLQJYXGFAAO-KBKYJPHKSA-N 0 0 416.403 4.741 40 30 HJEBRN CN1c2ccccc2/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)C1=O ZINC000409126865 560681119 /nfs/dbraw/zinc/68/11/19/560681119.db2.gz CHBQXNOOPGREHO-QLYXXIJNSA-N 0 0 415.518 4.976 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O ZINC000409128073 560681291 /nfs/dbraw/zinc/68/12/91/560681291.db2.gz RKOGZHNXHJFDNN-GZTJUZNOSA-N 0 0 403.265 4.651 40 30 HJEBRN CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N(CC)CC)c21 ZINC000409147105 560683593 /nfs/dbraw/zinc/68/35/93/560683593.db2.gz VDLOPIMQLMHGFA-UHFFFAOYSA-N 0 0 414.505 4.535 40 30 HJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000409185595 560688925 /nfs/dbraw/zinc/68/89/25/560688925.db2.gz NBOHHCUBVPIQBO-NWJFTTBMSA-N 0 0 404.901 4.502 40 30 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CCOc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1 ZINC000008559225 560755538 /nfs/dbraw/zinc/75/55/38/560755538.db2.gz MGZOPKKARNUDBS-NTKDMRAZSA-N 0 0 414.509 4.709 40 30 HJEBRN C=CCOc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119070 560783150 /nfs/dbraw/zinc/78/31/50/560783150.db2.gz FGWDGFLBULNDNU-WSDLNYQXSA-N 0 0 409.711 4.800 40 30 HJEBRN CCOC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118925473 560870273 /nfs/dbraw/zinc/87/02/73/560870273.db2.gz NVZIONCOHRROKP-YFZYAMFLSA-N 0 0 402.575 4.689 40 30 HJEBRN CCOC(=O)c1ccc(/N=C(\c2cccs2)N(C)/C(=N/C)c2cccs2)o1 ZINC000003195653 560886514 /nfs/dbraw/zinc/88/65/14/560886514.db2.gz LEYZKKUTYVVLBF-PHEFWILJSA-N 0 0 401.513 4.666 40 30 HJEBRN CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC ZINC000000780223 568417275 /nfs/dbraw/zinc/41/72/75/568417275.db2.gz KWCDPMLETJLJLT-UHFFFAOYSA-N 0 0 415.917 4.791 40 30 HJEBRN C#C[C@@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1OC(C)=O ZINC000118915150 568419814 /nfs/dbraw/zinc/41/98/14/568419814.db2.gz BANSTEIUNHFJQD-SAJPCCABSA-N 0 0 400.559 4.752 40 30 HJEBRN Cc1cc2c(cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)CC(C)(C)N2C ZINC000208215832 568443556 /nfs/dbraw/zinc/44/35/56/568443556.db2.gz MUVRAAFLFZFKMT-OFJBCHTGSA-N 0 0 411.462 4.979 40 30 HJEBRN Cc1ccc2nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c(C#N)cc2c1 ZINC000000832539 568501489 /nfs/dbraw/zinc/50/14/89/568501489.db2.gz MEBASWKAQRUSIX-UHFFFAOYSA-N 0 0 403.423 4.665 40 30 HJEBRN COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C ZINC000000838385 568501997 /nfs/dbraw/zinc/50/19/97/568501997.db2.gz NFVJNXIDXHURHX-UHFFFAOYSA-N 0 0 405.479 4.750 40 30 HJEBRN CCOc1ccc2nc(NCCNC(=O)Nc3ccc(C(C)C)cc3)c(C#N)cc2c1 ZINC000020150300 568590506 /nfs/dbraw/zinc/59/05/06/568590506.db2.gz PYZBEPQHFJGRGP-UHFFFAOYSA-N 0 0 417.513 4.862 40 30 HJEBRN 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C=CCN(CC=C)C(=O)c1ccc2nc3c4ncccc4c4cccnc4c3nc2c1 ZINC000104376550 569352634 /nfs/dbraw/zinc/35/26/34/569352634.db2.gz YDFRMABOQLEASY-UHFFFAOYSA-N 0 0 405.461 4.694 40 30 HJEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2C)ccc1OCc1ccccc1 ZINC000107633892 569362852 /nfs/dbraw/zinc/36/28/52/569362852.db2.gz QEZQZGDQZINNHV-YSMPRRRNSA-N 0 0 418.493 4.880 40 30 HJEBRN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2)ccc1O ZINC000137332188 569363118 /nfs/dbraw/zinc/36/31/18/569363118.db2.gz NINDOGSRDFJOOU-OEAKJJBVSA-N 0 0 402.410 4.764 40 30 HJEBRN CCOc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408541429 569385848 /nfs/dbraw/zinc/38/58/48/569385848.db2.gz COZZWYSAFRZWPV-LUAWRHEFSA-N 0 0 405.410 4.911 40 30 HJEBRN CC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000006824572 569387435 /nfs/dbraw/zinc/38/74/35/569387435.db2.gz SENAZJLSYAKGGZ-ZDUSSCGKSA-N 0 0 413.568 4.659 40 30 HJEBRN C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O ZINC000013139412 569409822 /nfs/dbraw/zinc/40/98/22/569409822.db2.gz KNRJSECZTYLIPA-WSDLNYQXSA-N 0 0 418.365 4.599 40 30 HJEBRN Cc1ccc(CCCN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294830 571308172 /nfs/dbraw/zinc/30/81/72/571308172.db2.gz VGQKFFOCJXBHDE-OAQYLSRUSA-N 0 0 407.543 5.215 40 30 HJEBRN C#CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Cl)c1 ZINC000226334560 518293244 /nfs/dbraw/zinc/29/32/44/518293244.db2.gz PIKMDVZXWVCRQN-VQHVLOKHSA-N 0 0 405.675 4.871 40 30 HJEBRN C=CCn1c(CNc2c(C)cccc2C)nn(CC(=O)Nc2cccc(C)c2)c1=S ZINC000008414737 519182065 /nfs/dbraw/zinc/18/20/65/519182065.db2.gz NCXVDJHLGITMNC-UHFFFAOYSA-N 0 0 421.570 4.776 40 30 HJEBRN CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1 ZINC000225780262 521052209 /nfs/dbraw/zinc/05/22/09/521052209.db2.gz ZATXHBNHDVKZOU-UHFFFAOYSA-N 0 0 419.308 4.951 40 30 HJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(F)c(Cl)c1 ZINC000012601041 521701018 /nfs/dbraw/zinc/70/10/18/521701018.db2.gz VYIJQXXNNWKQQO-OCLJWFPGSA-N 0 0 419.909 4.849 40 30 HJEBRN COc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000013406574 522171196 /nfs/dbraw/zinc/17/11/96/522171196.db2.gz NFHOLRLDJCPSSR-SDNWHVSQSA-N 0 0 418.445 4.828 40 30 HJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(Cl)cc2)nc1 ZINC000026456699 525020405 /nfs/dbraw/zinc/02/04/05/525020405.db2.gz OPZQYZBSSBYJKN-JLCFBVMHSA-N 0 0 421.928 4.896 40 30 HJEBRN Cc1ccccc1[C@@H]1c2c(N)nc(N3CCCCC3)nc2N=C2c3ccccc3C(=O)C21 ZINC000013637475 525433164 /nfs/dbraw/zinc/43/31/64/525433164.db2.gz AGVXGFDMIRLYBH-IBGZPJMESA-N 0 0 423.520 4.523 40 30 HJEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)c(Cl)c2)C1 ZINC000022608263 526209377 /nfs/dbraw/zinc/20/93/77/526209377.db2.gz YNLSNURNEIOQJV-NXSYQRQQSA-N 0 0 417.218 4.872 40 30 HJEBRN Cc1sc(=NNC=C2C=CC(=O)C=C2)n(CCc2ccccc2)c1-c1ccccc1 ZINC000038183945 526884610 /nfs/dbraw/zinc/88/46/10/526884610.db2.gz MIHQMKXELXDZSA-UHFFFAOYSA-O 0 0 414.554 4.749 40 30 HJEBRN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(Cl)c(Cl)c3)C12 ZINC000022608674 527033120 /nfs/dbraw/zinc/03/31/20/527033120.db2.gz YHLNSJDXRWTMSI-ADLMAVQZSA-N 0 0 401.253 4.594 40 30 HJEBRN O=C1c2ccccc2C2=NC(=O)N[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C12 ZINC000028465832 527133027 /nfs/dbraw/zinc/13/30/27/527133027.db2.gz NMVYTSWEOQRXAT-XMMPIXPASA-N 0 0 418.456 4.501 40 30 HJEBRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000001572530 527465133 /nfs/dbraw/zinc/46/51/33/527465133.db2.gz KWFBBXFFNNJRRQ-YDZHTSKRSA-N 0 0 404.813 4.507 40 30 HJEBRN C#CCOc1c(Cl)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408553830 557440902 /nfs/dbraw/zinc/44/09/02/557440902.db2.gz BJFYIRJVDLVFLK-LJQANCHMSA-N 0 0 408.306 4.793 40 30 HJEBRN C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000408560115 557457659 /nfs/dbraw/zinc/45/76/59/557457659.db2.gz AWSJXILZZDOXLO-UHFFFAOYSA-N 0 0 413.572 4.661 40 30 HJEBRN C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc21 ZINC000408571823 557469032 /nfs/dbraw/zinc/46/90/32/557469032.db2.gz PPZAUFATGTVWSP-KRWDZBQOSA-N 0 0 401.260 4.904 40 30 HJEBRN O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(Cl)c1 ZINC000408574947 557478576 /nfs/dbraw/zinc/47/85/76/557478576.db2.gz GVEKZHWNOQUJLU-UHFFFAOYSA-N 0 0 417.848 4.820 40 30 HJEBRN Cc1cccc(C)c1NC(=O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O ZINC000408575338 557478884 /nfs/dbraw/zinc/47/88/84/557478884.db2.gz KAURLQJHOGZVIS-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCC ZINC000408594181 557511802 /nfs/dbraw/zinc/51/18/02/557511802.db2.gz GTKVMXJDMNADCP-WSDLNYQXSA-N 0 0 403.276 4.669 40 30 HJEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)OC(C)C ZINC000408605188 557517408 /nfs/dbraw/zinc/51/74/08/557517408.db2.gz XJPTYHGAGGAGSZ-WYMPLXKRSA-N 0 0 412.511 4.588 40 30 HJEBRN CCn1c2ccccc2nc1NN=Cc1cc(C)n(-c2cccc(C(=O)OC)c2)c1C ZINC000408692077 557707911 /nfs/dbraw/zinc/70/79/11/557707911.db2.gz CWEGJZKXXJKUIZ-MFKUBSTISA-N 0 0 415.497 4.696 40 30 HJEBRN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000408692632 557709353 /nfs/dbraw/zinc/70/93/53/557709353.db2.gz RFXAWWGXYYAHIS-LPYMAVHISA-N 0 0 405.414 4.679 40 30 HJEBRN CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000006636336 557711535 /nfs/dbraw/zinc/71/15/35/557711535.db2.gz QJHNPTKXXAYBOZ-CYBMUJFWSA-N 0 0 413.568 4.660 40 30 HJEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000408709560 557736906 /nfs/dbraw/zinc/73/69/06/557736906.db2.gz UCTGNWZWXLKTKY-UHFFFAOYSA-N 0 0 415.578 4.554 40 30 HJEBRN COC(=O)c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)cc1 ZINC000408720965 557768659 /nfs/dbraw/zinc/76/86/59/557768659.db2.gz HNZWRPGHWOMPKO-SSDVNMTOSA-N 0 0 424.254 4.894 40 30 HJEBRN Brc1ccc2nc(-c3ccco3)c(/N=C/c3ccc4c(c3)OCO4)n2c1 ZINC000408721315 557768994 /nfs/dbraw/zinc/76/89/94/557768994.db2.gz OPUPPDVYILOGCA-ZVBGSRNCSA-N 0 0 410.227 4.836 40 30 HJEBRN CCOC(=O)c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 ZINC000408738792 557809147 /nfs/dbraw/zinc/80/91/47/557809147.db2.gz OVDJWGPZSVVFQA-BOPFTXTBSA-N 0 0 400.887 4.717 40 30 HJEBRN C=CCOc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000008820742 557810328 /nfs/dbraw/zinc/81/03/28/557810328.db2.gz FLBQIROAUCVFFC-ATVHPVEESA-N 0 0 415.312 4.906 40 30 HJEBRN CCCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020196537 558345446 /nfs/dbraw/zinc/34/54/46/558345446.db2.gz FFILETVTRWMHLT-ZVHZXABRSA-N 0 0 406.910 4.668 40 30 HJEBRN C=C1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)C(C)(C)CC)C1 ZINC000067665409 558754258 /nfs/dbraw/zinc/75/42/58/558754258.db2.gz WDTQWJUBUXHODX-SNBDIYFMSA-N 0 0 416.558 4.506 40 30 in-vitro HJEBRN O=S(=O)(Nc1ccc(/C(=N\O)c2ccccc2)cc1)c1ccc2ccccc2c1 ZINC000016450758 558792505 /nfs/dbraw/zinc/79/25/05/558792505.db2.gz ZVUPIOVZEWCOON-VHXPQNKSSA-N 0 0 402.475 4.867 40 30 HJEBRN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(Cc2ccccc2)cc1 ZINC000016480971 558794132 /nfs/dbraw/zinc/79/41/32/558794132.db2.gz JJNTXQHKZLZYCZ-ZVHZXABRSA-N 0 0 418.294 4.815 40 30 HJEBRN Clc1ncccc1-n1cccc1/C=N/N=C\c1cccn1-c1cccnc1Cl ZINC000017174996 558824797 /nfs/dbraw/zinc/82/47/97/558824797.db2.gz FNWUDDFMQFIAPY-KGRJIBJCSA-N 0 0 409.280 4.818 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NC2C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000017352246 558827122 /nfs/dbraw/zinc/82/71/22/558827122.db2.gz AVBFPPASPXEMCY-MFTRDONSSA-N 0 0 404.382 4.843 40 30 HJEBRN CCCCC(=N\O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)C)cc1 ZINC000019205470 558847602 /nfs/dbraw/zinc/84/76/02/558847602.db2.gz XLEHTQAWRCBJOI-LPRDPYTISA-N 0 0 415.559 4.821 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)Oc1ccccc1 ZINC000013850534 558886819 /nfs/dbraw/zinc/88/68/19/558886819.db2.gz ATSKGIAEJHQVOS-SFHVURJKSA-N 0 0 422.554 4.952 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)Oc1ccccc1 ZINC000013850532 558886867 /nfs/dbraw/zinc/88/68/67/558886867.db2.gz ATSKGIAEJHQVOS-GOSISDBHSA-N 0 0 422.554 4.952 40 30 HJEBRN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nccc(C)n3)sc2C1 ZINC000013881208 558889517 /nfs/dbraw/zinc/88/95/17/558889517.db2.gz QHYQUHJDEHRMPK-CQSZACIVSA-N 0 0 414.600 4.990 40 30 HJEBRN O=C(c1ccccc1)n1nc(C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)F ZINC000095708041 559088036 /nfs/dbraw/zinc/08/80/36/559088036.db2.gz ONXMWQLGCPIQGX-UHFFFAOYSA-N 0 0 408.195 4.880 40 30 HJEBRN Cc1[nH]nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Cl ZINC000095707839 559088051 /nfs/dbraw/zinc/08/80/51/559088051.db2.gz FOISXKNFGKXPRG-YFKPBYRVSA-N 0 0 400.575 4.863 40 30 HJEBRN CCCCCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000104303510 559160178 /nfs/dbraw/zinc/16/01/78/559160178.db2.gz IDGIKJLJVKXEEM-LTGZKZEYSA-N 0 0 422.525 4.663 40 30 HJEBRN C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O ZINC000223924100 559187736 /nfs/dbraw/zinc/18/77/36/559187736.db2.gz JZMPEHZPKQUJIU-UHFFFAOYSA-N 0 0 420.490 4.790 40 30 HJEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224609310 559247869 /nfs/dbraw/zinc/24/78/69/559247869.db2.gz IREVNWQUWVZZSG-UHFFFAOYSA-N 0 0 401.528 4.788 40 30 HJEBRN C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224875821 559260768 /nfs/dbraw/zinc/26/07/68/559260768.db2.gz MGFHJLPWLBCPLI-UHFFFAOYSA-N 0 0 424.360 4.962 40 30 HJEBRN C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225050552 559268905 /nfs/dbraw/zinc/26/89/05/559268905.db2.gz XEOFBKJWUYKPGT-UHFFFAOYSA-N 0 0 402.313 4.984 40 30 HJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3O)S2)cc1 ZINC000408759971 559276044 /nfs/dbraw/zinc/27/60/44/559276044.db2.gz PFMUJDXYBJVUQW-YBEGLDIGSA-N 0 0 403.301 4.609 40 30 HJEBRN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cc1 ZINC000005200782 560537120 /nfs/dbraw/zinc/53/71/20/560537120.db2.gz BKANPXMTONCVQV-SJLPKXTDSA-N 0 0 411.387 4.667 40 30 HJEBRN N#Cc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)CCc2ccccc2)cc1 ZINC000001360709 560578604 /nfs/dbraw/zinc/57/86/04/560578604.db2.gz OFZPRJFMIMRDQG-UHFFFAOYSA-N 0 0 409.493 4.754 40 30 HJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000004944123 560616179 /nfs/dbraw/zinc/61/61/79/560616179.db2.gz MXLOTMOFTFFFBD-XMHCIUCPSA-N 0 0 421.928 4.896 40 30 HJEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 ZINC000004993267 560619462 /nfs/dbraw/zinc/61/94/62/560619462.db2.gz MYOZUQPIMJUKNO-QHCPKHFHSA-N 0 0 402.494 4.610 40 30 HJEBRN CN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12 ZINC000005003890 560620559 /nfs/dbraw/zinc/62/05/59/560620559.db2.gz WXAYKWPKHBEHKP-WDIQAHRZSA-N 0 0 404.520 4.839 40 30 HJEBRN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@H]1CCS(=O)(=O)C1 ZINC000005589930 560625955 /nfs/dbraw/zinc/62/59/55/560625955.db2.gz JNBBPYNPWZLCRP-SFHVURJKSA-N 0 0 406.532 4.566 40 30 HJEBRN COc1cccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1 ZINC000408763996 560629530 /nfs/dbraw/zinc/62/95/30/560629530.db2.gz VJTDXMTYCZWSCL-YBEGLDIGSA-N 0 0 417.328 4.966 40 30 HJEBRN Clc1cccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c1Cl ZINC000408820792 560645455 /nfs/dbraw/zinc/64/54/55/560645455.db2.gz YTZWPGVRHUHGIZ-OCKHKDLRSA-N 0 0 404.091 4.936 40 30 HJEBRN CCOC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1 ZINC000408859121 560648288 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557506224 /nfs/dbraw/zinc/50/62/24/557506224.db2.gz YOFUTZJSUINFMZ-YDZHTSKRSA-N 0 0 404.495 4.936 40 30 HJEBRN Cc1ccccc1/N=C/c1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000004359279 557546289 /nfs/dbraw/zinc/54/62/89/557546289.db2.gz ZCVHDFJEWHFFRO-LPYMAVHISA-N 0 0 405.366 4.781 40 30 HJEBRN Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1C ZINC000035291943 557680030 /nfs/dbraw/zinc/68/00/30/557680030.db2.gz QXOOBDZKEYEHOI-UHFFFAOYSA-N 0 0 409.440 4.625 40 30 HJEBRN COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 ZINC000008821078 557810287 /nfs/dbraw/zinc/81/02/87/557810287.db2.gz FIDHKBULSKTILM-XDHOZWIPSA-N 0 0 421.434 4.755 40 30 HJEBRN CCOC(=O)Cn1cc(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 ZINC000009195988 557827712 /nfs/dbraw/zinc/82/77/12/557827712.db2.gz MRWWCHSYLGFBOS-AUEPDCJTSA-N 0 0 404.297 4.635 40 30 HJEBRN COc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3ccc4c(c3)OCO4)cc2)cc1 ZINC000013406659 558531747 /nfs/dbraw/zinc/53/17/47/558531747.db2.gz FEKGFXLXENBNDJ-OIXVIMQBSA-N 0 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CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 ZINC000409213009 560695933 /nfs/dbraw/zinc/69/59/33/560695933.db2.gz NWJOTTRKOPLXAW-PCLIKHOPSA-N 0 0 404.466 4.862 40 30 HJEBRN C#CCOc1c(I)cc(/C=N/c2ccc(CC)cc2)cc1OC ZINC000409213158 560695957 /nfs/dbraw/zinc/69/59/57/560695957.db2.gz SPNLNGWUNOGPQJ-FYJGNVAPSA-N 0 0 419.262 4.625 40 30 HJEBRN CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OCC(=O)Nc1ccccc1 ZINC000409214746 560696591 /nfs/dbraw/zinc/69/65/91/560696591.db2.gz YLHZXOJKLVNIKT-PCLIKHOPSA-N 0 0 404.466 4.862 40 30 HJEBRN CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(F)cc3)N(CC)C1=O)OCO2 ZINC000409233788 560700774 /nfs/dbraw/zinc/70/07/74/560700774.db2.gz XFUVKPHXJKXOGP-ULUMZXDSSA-N 0 0 414.458 4.577 40 30 HJEBRN COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409307887 560708242 /nfs/dbraw/zinc/70/82/42/560708242.db2.gz VISSKAOOBXPDJI-UHFFFAOYSA-N 0 0 423.394 4.973 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C ZINC000409309279 560708365 /nfs/dbraw/zinc/70/83/65/560708365.db2.gz 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COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1OC ZINC000409402720 560721067 /nfs/dbraw/zinc/72/10/67/560721067.db2.gz IYMNQQXIZMEDSL-UHFFFAOYSA-N 0 0 419.868 4.616 40 30 HJEBRN C#CCOc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409404310 560721959 /nfs/dbraw/zinc/72/19/59/560721959.db2.gz PEODNYJUYBNYTQ-UHFFFAOYSA-N 0 0 413.864 4.611 40 30 HJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc(Cl)c1OC ZINC000409406334 560722286 /nfs/dbraw/zinc/72/22/86/560722286.db2.gz XKOCUIXMVUOZCR-UHFFFAOYSA-N 0 0 419.868 4.616 40 30 HJEBRN C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@@H]3C1(C)C ZINC000100062342 560723821 /nfs/dbraw/zinc/72/38/21/560723821.db2.gz SCDIIKOGQOUENK-ICWIPRNHSA-N 0 0 416.558 4.650 40 30 biogenic,in-vitro HJEBRN Cc1ccc(/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)cc1Br ZINC000100100788 560724039 /nfs/dbraw/zinc/72/40/39/560724039.db2.gz XPSXPACYACNLRF-ATJXCDBQSA-N 0 0 412.331 4.668 40 30 HJEBRN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102102884 560730388 /nfs/dbraw/zinc/73/03/88/560730388.db2.gz WFKKVEJRJIZMSP-IBGZPJMESA-N 0 0 400.434 4.532 40 30 HJEBRN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccccc1C(F)(F)F ZINC000004455758 560735644 /nfs/dbraw/zinc/73/56/44/560735644.db2.gz CKLHXCDUPAGWKU-AUEPDCJTSA-N 0 0 413.363 4.530 40 30 HJEBRN C=CCn1nnnc1NCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000006856380 560747538 /nfs/dbraw/zinc/74/75/38/560747538.db2.gz KQRWDPWVPJDPPM-UHFFFAOYSA-N 0 0 405.889 4.857 40 30 HJEBRN CCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1 ZINC000008559221 560755495 /nfs/dbraw/zinc/75/54/95/560755495.db2.gz MGZOPKKARNUDBS-CYFREDJKSA-N 0 0 414.509 4.709 40 30 HJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C ZINC000008571388 560755837 /nfs/dbraw/zinc/75/58/37/560755837.db2.gz BKQOCTSTHWVFAX-UHFFFAOYSA-N 0 0 422.554 4.699 40 30 HJEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000014091531 560837911 /nfs/dbraw/zinc/83/79/11/560837911.db2.gz GMUOYZMYOZQTGG-UHFFFAOYSA-N 0 0 416.909 4.578 40 30 HJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000014117833 560838381 /nfs/dbraw/zinc/83/83/81/560838381.db2.gz PZEDOBGBATWHFT-UHFFFAOYSA-N 0 0 422.554 4.699 40 30 HJEBRN COc1cc(N2[C@]3(C#N)CCCC[C@H]3C[C@H]3CCCC[C@@]32C#N)cc(OC)c1OC ZINC000004733285 568419531 /nfs/dbraw/zinc/41/95/31/568419531.db2.gz UMSNJLWXIOEGHP-LYWNTADJSA-N 0 0 409.530 4.828 40 30 HJEBRN O=C(/C=C/c1ccccc1)O/N=C(\c1ccccc1)c1cncc(Br)c1 ZINC000005680546 568453823 /nfs/dbraw/zinc/45/38/23/568453823.db2.gz WOCUGRYYDGLSFT-SZFOBQCWSA-N 0 0 407.267 4.853 40 30 HJEBRN Cc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)nc2c1 ZINC000020151474 568590680 /nfs/dbraw/zinc/59/06/80/568590680.db2.gz JOPJZEYHPAPHJD-UHFFFAOYSA-N 0 0 402.542 4.550 40 30 HJEBRN COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Cl)c1O ZINC000059224326 568702806 /nfs/dbraw/zinc/70/28/06/568702806.db2.gz BUODHSQXSQAHSJ-CHHVJCJISA-N 0 0 409.294 4.908 40 30 HJEBRN COc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1Br ZINC000059224002 568702830 /nfs/dbraw/zinc/70/28/30/568702830.db2.gz HMVBJYYTGSSZCP-LICLKQGHSA-N 0 0 417.328 4.966 40 30 HJEBRN COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)cc1 ZINC000059106019 568703763 /nfs/dbraw/zinc/70/37/63/568703763.db2.gz AMNMNHBKXDLWDF-XDHOZWIPSA-N 0 0 422.437 4.764 40 30 HJEBRN COCc1cc(C)nc(N=NCc2cc(C)n(-c3cccc(Cl)c3)c2C)c1C#N ZINC000059640812 568706962 /nfs/dbraw/zinc/70/69/62/568706962.db2.gz HKOBRIMGCPDVOC-BRJLIKDPSA-N 0 0 407.905 4.915 40 30 HJEBRN CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1 ZINC000059483327 568707554 /nfs/dbraw/zinc/70/75/54/568707554.db2.gz JNOWGYWQXCPXGC-UDWIEESQSA-N 0 0 414.512 4.514 40 30 HJEBRN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)[C@H](OC(C)=O)C[C@@H]32)C1 ZINC000123410022 568719990 /nfs/dbraw/zinc/71/99/90/568719990.db2.gz UCOLWRRHMWHIQI-BGAIFIJASA-N 0 0 416.558 4.628 40 30 HJEBRN CC(C)COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1 ZINC000225677553 568725634 /nfs/dbraw/zinc/72/56/34/568725634.db2.gz DIDCNNRXYPWZON-UHFFFAOYSA-N 0 0 407.470 4.952 40 30 HJEBRN Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2c1 ZINC000000899104 568740766 /nfs/dbraw/zinc/74/07/66/568740766.db2.gz KVEGUMKSYPHWEY-UHFFFAOYSA-N 0 0 412.312 4.908 40 30 HJEBRN CC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C#N ZINC000225777719 568781571 /nfs/dbraw/zinc/78/15/71/568781571.db2.gz UJUVFUPZNFPXRQ-UHFFFAOYSA-N 0 0 412.917 4.933 40 30 HJEBRN COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br ZINC000001312303 568913692 /nfs/dbraw/zinc/91/36/92/568913692.db2.gz YPJRAJGAGROYTQ-JTQLQIEISA-N 0 0 405.317 4.768 40 30 HJEBRN C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000123390912 568915941 /nfs/dbraw/zinc/91/59/41/568915941.db2.gz VUQQWUYFYNKCKW-UZZVPUAOSA-N 0 0 400.559 4.896 40 30 HJEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000060014550 568929239 /nfs/dbraw/zinc/92/92/39/568929239.db2.gz DKVWGESVCNQBNC-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN Fc1cccc(C(F)(F)F)c1Nc1cc(C(F)(F)F)nc(NC2CCCC2)n1 ZINC000328971257 568970463 /nfs/dbraw/zinc/97/04/63/568970463.db2.gz DPBLLEZGOARELP-UHFFFAOYSA-N 0 0 408.321 4.595 40 30 HJEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC)cc1 ZINC000013634764 569000401 /nfs/dbraw/zinc/00/04/01/569000401.db2.gz NIIISQUUBMTYQJ-JOCHJYFZSA-N 0 0 403.482 4.843 40 30 HJEBRN C=CCSc1nnc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)s1 ZINC000016007889 569005222 /nfs/dbraw/zinc/00/52/22/569005222.db2.gz XTLKQMIRTFOOKX-UHFFFAOYSA-N 0 0 406.385 4.995 40 30 HJEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)nc2cc1OC ZINC000035288608 569016989 /nfs/dbraw/zinc/01/69/89/569016989.db2.gz VYSUEAPYPQMCEU-UHFFFAOYSA-N 0 0 413.886 4.508 40 30 HJEBRN CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F ZINC000015980507 569025287 /nfs/dbraw/zinc/02/52/87/569025287.db2.gz DUWUQLLYGZYEFY-PVZQQCNMSA-N 0 0 409.408 4.899 40 30 HJEBRN Cc1cccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c1C ZINC000035291972 569025393 /nfs/dbraw/zinc/02/53/93/569025393.db2.gz SRFSRVRBZJPOAC-UHFFFAOYSA-N 0 0 403.555 4.739 40 30 HJEBRN Cc1cccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)c1C ZINC000035292338 569025461 /nfs/dbraw/zinc/02/54/61/569025461.db2.gz XRPYVBAUBQCHNP-UHFFFAOYSA-N 0 0 403.555 4.820 40 30 HJEBRN C=CCOC(=O)/C=C/c1ccc(OC)c(OCc2ccc(Br)cc2)c1 ZINC000216899437 569026252 /nfs/dbraw/zinc/02/62/52/569026252.db2.gz FACDCDHOLTXOLU-YRNVUSSQSA-N 0 0 403.272 4.779 40 30 HJEBRN CCc1ccc2nc(NCCNC(=S)Nc3cc(C)ccc3C)c(C#N)cc2c1 ZINC000035311101 569030772 /nfs/dbraw/zinc/03/07/72/569030772.db2.gz NSGRYXLJTTUHAW-UHFFFAOYSA-N 0 0 403.555 4.684 40 30 HJEBRN CSc1ccc(NC(=O)NCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 ZINC000035312864 569030909 /nfs/dbraw/zinc/03/09/09/569030909.db2.gz ZJBJXMBNYHUKRO-UHFFFAOYSA-N 0 0 405.527 4.679 40 30 HJEBRN COC(=O)c1sc(NC(=O)COc2ccc(C3CCCCC3)cc2)c(C#N)c1C ZINC000017089230 569273854 /nfs/dbraw/zinc/27/38/54/569273854.db2.gz UBQQTTSOHFKOIB-UHFFFAOYSA-N 0 0 412.511 4.780 40 30 HJEBRN C#CCOc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000006960586 569335921 /nfs/dbraw/zinc/33/59/21/569335921.db2.gz BNCQBBRHLPQUQZ-LJQANCHMSA-N 0 0 415.898 4.562 40 30 HJEBRN COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccccc1C#N ZINC000008811855 569341941 /nfs/dbraw/zinc/34/19/41/569341941.db2.gz WFPSWXOUTLOFAO-VULFUBBASA-N 0 0 405.885 4.923 40 30 HJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000107551198 569352703 /nfs/dbraw/zinc/35/27/03/569352703.db2.gz ARBPVVCJDRDYMA-UHFFFAOYSA-N 0 0 423.538 4.589 40 30 HJEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000034688615 569362494 /nfs/dbraw/zinc/36/24/94/569362494.db2.gz WXYYNYUSOGCLCZ-MYYYXRDXSA-N 0 0 404.466 4.572 40 30 HJEBRN COc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000408741949 569386260 /nfs/dbraw/zinc/38/62/60/569386260.db2.gz OKZWGJIYIARHRT-OEAKJJBVSA-N 0 0 423.472 4.952 40 30 HJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCCCC3)o2)C1=O ZINC000409172546 569386697 /nfs/dbraw/zinc/38/66/97/569386697.db2.gz KMWYEEMHMYOAJY-CPNJWEJPSA-N 0 0 407.495 4.768 40 30 HJEBRN CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N ZINC000008781275 569390360 /nfs/dbraw/zinc/39/03/60/569390360.db2.gz VZSNSQPAFSYVJS-UHFFFAOYSA-N 0 0 422.531 4.963 40 30 HJEBRN N#Cc1ccccc1CSc1nnc(-c2ccc(I)cc2)o1 ZINC000009200241 569391813 /nfs/dbraw/zinc/39/18/13/569391813.db2.gz UFCDEIPSVWZXOV-UHFFFAOYSA-N 0 0 419.247 4.505 40 30 HJEBRN C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O ZINC000013139413 569409831 /nfs/dbraw/zinc/40/98/31/569409831.db2.gz KNRJSECZTYLIPA-UUYOSTAYSA-N 0 0 418.365 4.599 40 30 HJEBRN N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1 ZINC000019117333 569414272 /nfs/dbraw/zinc/41/42/72/569414272.db2.gz XHCFTLOUTQFMBF-UHFFFAOYSA-N 0 0 404.882 4.884 40 30 HJEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 ZINC000030880217 291274474 /nfs/dbraw/zinc/27/44/74/291274474.db2.gz ZERDBVFDZWRZDC-FIXSFTCYSA-N 0 0 421.585 4.592 40 30 biogenic,in-vitro HJEBRN C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224939980 518805504 /nfs/dbraw/zinc/80/55/04/518805504.db2.gz KVCIKYQNNZVBSX-UHFFFAOYSA-N 0 0 401.271 4.591 40 30 HJEBRN CCOC(=O)c1c(NC(=O)CN=C(SC)SC)sc(C)c1-c1ccccc1 ZINC000016682999 521408194 /nfs/dbraw/zinc/40/81/94/521408194.db2.gz NKYMQRFGGFVDLL-UHFFFAOYSA-N 0 0 422.597 4.921 40 30 HJEBRN COc1cc(CN=Nc2nc3ccccc3nc2Cl)cc(Br)c1OC ZINC000032647131 521995074 /nfs/dbraw/zinc/99/50/74/521995074.db2.gz HGQLMFJSNJFOCV-AWQFTUOYSA-N 0 0 421.682 4.509 40 30 HJEBRN COc1ccc(CN/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1OC ZINC000020195869 524017626 /nfs/dbraw/zinc/01/76/26/524017626.db2.gz VSJAYFPUDFKORK-YDZHTSKRSA-N 0 0 415.287 4.850 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2cccc3c(Br)cccc23)c([N+](=O)[O-])c1 ZINC000033368213 527360873 /nfs/dbraw/zinc/36/08/73/527360873.db2.gz OKEITQVQQASTMF-GRSHGNNSSA-N 0 0 415.203 4.865 40 30 HJEBRN CC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 ZINC000000711376 557066487 /nfs/dbraw/zinc/06/64/87/557066487.db2.gz AKYFQVUHKRLVQW-HKBOAZHASA-N 0 0 408.288 4.984 40 30 HJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O ZINC000408530355 557298514 /nfs/dbraw/zinc/29/85/14/557298514.db2.gz KOHAAEALDFIIFL-MOSHPQCFSA-N 0 0 422.506 4.543 40 30 HJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)ccc1O ZINC000408532054 557310461 /nfs/dbraw/zinc/31/04/61/557310461.db2.gz SDISVFOMNOQSPP-ZSOIEALJSA-N 0 0 409.692 4.700 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(F)F)cc2)nnc1-c1ccccc1O ZINC000408543812 557360620 /nfs/dbraw/zinc/36/06/20/557360620.db2.gz QYXOKSJTIBFLID-UHFFFAOYSA-N 0 0 416.453 4.505 40 30 HJEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000004797286 557598559 /nfs/dbraw/zinc/59/85/59/557598559.db2.gz DBUOARVIJSYVHD-DSITVLBTSA-N 0 0 417.468 4.676 40 30 HJEBRN CCOc1ccc2nc(NCCNC(=S)Nc3ccc(C)c(C)c3)c(C#N)cc2c1 ZINC000035311784 557687825 /nfs/dbraw/zinc/68/78/25/557687825.db2.gz FOBCFMLLOPYHAS-UHFFFAOYSA-N 0 0 419.554 4.521 40 30 HJEBRN COc1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)ccc1O ZINC000408720827 557768663 /nfs/dbraw/zinc/76/86/63/557768663.db2.gz DYQRCHREGXVFDD-UFFVCSGVSA-N 0 0 412.243 4.822 40 30 HJEBRN O=S(=O)(c1ccc(/N=C/c2cccc(Cl)c2)cc1)N1CCc2ccccc2C1 ZINC000408729575 557785147 /nfs/dbraw/zinc/78/51/47/557785147.db2.gz GYJYTSNURYWARG-BUVRLJJBSA-N 0 0 410.926 4.838 40 30 HJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C)cc1 ZINC000408750624 557812372 /nfs/dbraw/zinc/81/23/72/557812372.db2.gz PMSZWQCHLQQXIV-CFRMEGHHSA-N 0 0 406.442 4.722 40 30 HJEBRN COc1ccc2c(c1)O[C@H](C)C/C2=N\OC(=O)C(c1ccccc1)c1ccccc1 ZINC000021006051 558428904 /nfs/dbraw/zinc/42/89/04/558428904.db2.gz IUFWXQKVKBAVMM-JMBSQFONSA-N 0 0 401.462 4.946 40 30 HJEBRN CCOc1cc(/C=N/CCCCCC/N=C/c2ccc(O)c(OCC)c2)ccc1O ZINC000018176255 558832668 /nfs/dbraw/zinc/83/26/68/558832668.db2.gz CHPYMHLONHSONW-RPCRKUJJSA-N 0 0 412.530 4.994 40 30 HJEBRN COc1ccc(/N=C/c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000018191914 558833137 /nfs/dbraw/zinc/83/31/37/558833137.db2.gz QLIBLEBTZXTNPJ-XIEYBQDHSA-N 0 0 419.506 4.555 40 30 HJEBRN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccc2)c1 ZINC000018207818 558833391 /nfs/dbraw/zinc/83/33/91/558833391.db2.gz MJPSJHRLWDBVNR-OAQYLSRUSA-N 0 0 403.409 4.617 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)Oc1ccccc1 ZINC000013850564 558886850 /nfs/dbraw/zinc/88/68/50/558886850.db2.gz QIUYFBHOJALCMB-KRWDZBQOSA-N 0 0 422.554 4.897 40 30 HJEBRN CCCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000100923893 559141743 /nfs/dbraw/zinc/14/17/43/559141743.db2.gz DOAQKWPLLIHPDE-UHFFFAOYSA-N 0 0 422.562 4.831 40 30 HJEBRN Cc1ccc(Cl)cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000101510601 559147168 /nfs/dbraw/zinc/14/71/68/559147168.db2.gz OHIOLJDNUBHFKN-LBPRGKRZSA-N 0 0 415.639 4.782 40 30 HJEBRN CCCCCCCCSC(SCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000104215656 559159131 /nfs/dbraw/zinc/15/91/31/559159131.db2.gz ABBLQBVOPDTFFK-HSALFYBXSA-N 0 0 424.713 4.575 40 30 HJEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1 ZINC000104300072 559160104 /nfs/dbraw/zinc/16/01/04/559160104.db2.gz RYNTVPPOIBSTDL-MZHDSZJTSA-N 0 0 413.502 4.565 40 30 HJEBRN C=CCN(c1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224369377 559229679 /nfs/dbraw/zinc/22/96/79/559229679.db2.gz GQDGCQUMBKDWGY-UHFFFAOYSA-N 0 0 406.507 4.629 40 30 HJEBRN C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 ZINC000224766951 559256979 /nfs/dbraw/zinc/25/69/79/559256979.db2.gz AOWCSFBKIXYFRH-PGMHBOJBSA-N 0 0 404.491 4.723 40 30 HJEBRN C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224931291 559264465 /nfs/dbraw/zinc/26/44/65/559264465.db2.gz AUCPWULXOXQXDO-UHFFFAOYSA-N 0 0 414.310 4.551 40 30 HJEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225119363 559270048 /nfs/dbraw/zinc/27/00/48/559270048.db2.gz MEVAXSUUNFPFSB-UHFFFAOYSA-N 0 0 405.491 4.537 40 30 HJEBRN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 ZINC000225584126 559272105 /nfs/dbraw/zinc/27/21/05/559272105.db2.gz UQFIVIAKIUVWRO-UHFFFAOYSA-N 0 0 402.897 4.895 40 30 HJEBRN C=CCOC(=O)c1cc(Br)c(OCc2ccccc2F)c(OCC)c1 ZINC000225613646 559272115 /nfs/dbraw/zinc/27/21/15/559272115.db2.gz LBUJUMLYFCOOHF-UHFFFAOYSA-N 0 0 409.251 4.909 40 30 HJEBRN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)cc1 ZINC000005200785 560537134 /nfs/dbraw/zinc/53/71/34/560537134.db2.gz BKANPXMTONCVQV-WMZOPIPTSA-N 0 0 411.387 4.667 40 30 HJEBRN C/C(=N\OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc2c(c1)OCCO2 ZINC000006312682 560556147 /nfs/dbraw/zinc/55/61/47/560556147.db2.gz UZQMGPYOAYWVFA-XIEYBQDHSA-N 0 0 414.546 4.692 40 30 HJEBRN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 ZINC000004167393 560602237 /nfs/dbraw/zinc/60/22/37/560602237.db2.gz WXETVRLBEOPEQO-QHCPKHFHSA-N 0 0 416.521 4.943 40 30 HJEBRN COc1ccc(CN=Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1OC ZINC000004713109 560610862 /nfs/dbraw/zinc/61/08/62/560610862.db2.gz FCAPHJDHSXJWNY-WYMPLXKRSA-N 0 0 402.376 4.626 40 30 HJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccccc2C)nc1 ZINC000004944095 560616174 /nfs/dbraw/zinc/61/61/74/560616174.db2.gz WNTQESCDHQYQQG-WNSKOXEYSA-N 0 0 401.510 4.551 40 30 HJEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004944844 560616609 /nfs/dbraw/zinc/61/66/09/560616609.db2.gz BFZZNTTYEGRFCW-SFHVURJKSA-N 0 0 405.494 4.868 40 30 HJEBRN COc1ccc(OC)c([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1 ZINC000004944927 560616817 /nfs/dbraw/zinc/61/68/17/560616817.db2.gz CXMQYPQRICFEPZ-MRXNPFEDSA-N 0 0 411.885 4.885 40 30 HJEBRN CCCc1nc2c(nnn2Cc2ccccc2)c([C@@H](C#N)c2cccc(Cl)c2)n1 ZINC000004985484 560619185 /nfs/dbraw/zinc/61/91/85/560619185.db2.gz PWXAHHJPKCUMBI-SFHVURJKSA-N 0 0 402.889 4.531 40 30 HJEBRN C=CCOc1ccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1 ZINC000408769937 560639100 /nfs/dbraw/zinc/63/91/00/560639100.db2.gz QVCAGVGHNXXLFP-DBZAVIBRSA-N 0 0 403.478 4.685 40 30 HJEBRN C#CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C ZINC000408784849 560641398 /nfs/dbraw/zinc/64/13/98/560641398.db2.gz UHGOUHTXOTXPQC-FVIVVMBBSA-N 0 0 404.535 4.589 40 30 HJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OC ZINC000408786226 560641734 /nfs/dbraw/zinc/64/17/34/560641734.db2.gz HJBVOUIHKAWSMN-HVUZKSCUSA-N 0 0 424.566 4.984 40 30 HJEBRN COc1ccc(/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)c(OC)c1 ZINC000408796076 560641913 /nfs/dbraw/zinc/64/19/13/560641913.db2.gz DHFATWCKOHRUTI-FELJGRNJSA-N 0 0 418.493 4.711 40 30 HJEBRN CC(=O)Oc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 ZINC000408852917 560646969 /nfs/dbraw/zinc/64/69/69/560646969.db2.gz XGDYCEVPRGULBF-MXAYSNPKSA-N 0 0 422.506 4.826 40 30 HJEBRN Clc1ccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c(Cl)c1 ZINC000408850901 560647216 /nfs/dbraw/zinc/64/72/16/560647216.db2.gz GAIJFAWKBUCPBS-OCKHKDLRSA-N 0 0 404.091 4.936 40 30 HJEBRN CCCCc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000408851444 560647260 /nfs/dbraw/zinc/64/72/60/560647260.db2.gz ZMAIBDAGNJEQBK-ONUIUJJFSA-N 0 0 403.526 4.593 40 30 HJEBRN CCOC(=O)c1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1 ZINC000408863641 560648250 /nfs/dbraw/zinc/64/82/50/560648250.db2.gz PWJVMZJTJSVBRV-YVLHZVERSA-N 0 0 400.887 4.717 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccccc3F)cc2)c([N+](=O)[O-])c1 ZINC000408879824 560649308 /nfs/dbraw/zinc/64/93/08/560649308.db2.gz HIRNPLYPKGHCRX-WSDLNYQXSA-N 0 0 410.361 4.667 40 30 HJEBRN CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C ZINC000408906377 560651988 /nfs/dbraw/zinc/65/19/88/560651988.db2.gz IYPGTXHXYSOARV-WBCKRXDOSA-N 0 0 411.483 4.844 40 30 HJEBRN COC(=O)c1cccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1C ZINC000408931635 560655018 /nfs/dbraw/zinc/65/50/18/560655018.db2.gz OFTHXUGRMOYILS-PCLIKHOPSA-N 0 0 404.466 4.629 40 30 HJEBRN CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O ZINC000408927939 560655067 /nfs/dbraw/zinc/65/50/67/560655067.db2.gz YRAAJMGPWZNENF-UHFFFAOYSA-N 0 0 415.917 4.791 40 30 HJEBRN CCOCCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S/C1=N/c1ccccc1 ZINC000408928696 560655206 /nfs/dbraw/zinc/65/52/06/560655206.db2.gz DMXKKUJVAZJELD-QUUARBKMSA-N 0 0 416.930 4.989 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)N1CC ZINC000408930108 560655519 /nfs/dbraw/zinc/65/55/19/560655519.db2.gz SERDTBMGYSAFMR-ATAQLJSPSA-N 0 0 414.502 4.725 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OC(C)C)S2)cc1 ZINC000408950516 560656864 /nfs/dbraw/zinc/65/68/64/560656864.db2.gz FXVPLRREFFEDOP-CPNJWEJPSA-N 0 0 412.511 4.773 40 30 HJEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)c(C)c1 ZINC000408952527 560657119 /nfs/dbraw/zinc/65/71/19/560657119.db2.gz LTZLCMCJENJLAN-REZTVBANSA-N 0 0 401.054 4.650 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccn4)c3C)S2)cc1 ZINC000408955967 560657320 /nfs/dbraw/zinc/65/73/20/560657320.db2.gz ZFWRDNDYXUBVNA-XSFVSMFZSA-N 0 0 418.522 4.779 40 30 HJEBRN CCOCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccccc1 ZINC000408959993 560657688 /nfs/dbraw/zinc/65/76/88/560657688.db2.gz HVRZDWGWAKXDPU-FWSLEZFUSA-N 0 0 421.566 4.927 40 30 HJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(C)c(C)c3)S2)cc1 ZINC000408967906 560659410 /nfs/dbraw/zinc/65/94/10/560659410.db2.gz XZSHXENEQHWOGA-KGENOOAVSA-N 0 0 403.507 4.994 40 30 HJEBRN C=CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409030702 560668321 /nfs/dbraw/zinc/66/83/21/560668321.db2.gz FHAQGYTUVXSVAD-FINSYCMTSA-N 0 0 408.701 4.627 40 30 HJEBRN CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC ZINC000409037905 560668495 /nfs/dbraw/zinc/66/84/95/560668495.db2.gz UPWYACHOUKXSSW-FINSYCMTSA-N 0 0 410.717 4.851 40 30 HJEBRN O/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 ZINC000409041943 560669027 /nfs/dbraw/zinc/66/90/27/560669027.db2.gz LHASZOCOVUEXML-CNHKJKLMSA-N 0 0 403.045 4.738 40 30 HJEBRN CCOc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409046912 560669655 /nfs/dbraw/zinc/66/96/55/560669655.db2.gz SIFZVXOSOJBDBG-MPUCSWFWSA-N 0 0 411.115 4.562 40 30 HJEBRN N#Cc1ccccc1COc1ccccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000409061161 560672795 /nfs/dbraw/zinc/67/27/95/560672795.db2.gz XMBWWQYXXNGUHR-MFKUBSTISA-N 0 0 411.490 4.567 40 30 HJEBRN CC1=NOC(=O)/C1=C\c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000409083626 560674026 /nfs/dbraw/zinc/67/40/26/560674026.db2.gz VQKKQFBEMWPVNL-NSIKDUERSA-N 0 0 407.209 4.797 40 30 HJEBRN C#CCOc1c(I)cc(CNc2cccc(C)c2)cc1OCC ZINC000409111595 560677998 /nfs/dbraw/zinc/67/79/98/560677998.db2.gz BBIMAKVSUJHCJW-UHFFFAOYSA-N 0 0 421.278 4.622 40 30 HJEBRN CCN(CC)c1ccc(-n2c(C)cc(CN=Nc3ncccc3[N+](=O)[O-])c2C)cc1 ZINC000409108653 560678890 /nfs/dbraw/zinc/67/88/90/560678890.db2.gz XZVOWAZYZWXHMA-BUVRLJJBSA-N 0 0 406.490 4.690 40 30 HJEBRN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(C)n(C)c2C)C1=O ZINC000409123396 560680016 /nfs/dbraw/zinc/68/00/16/560680016.db2.gz GUDNTENCYJQIRW-BOPFTXTBSA-N 0 0 416.930 4.839 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O ZINC000409147578 560683645 /nfs/dbraw/zinc/68/36/45/560683645.db2.gz MWQOTTAIJLVPRT-WOJGMQOQSA-N 0 0 417.292 4.960 40 30 HJEBRN CCOc1ccc(/N=C2/S[C@@H](Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000409162405 560685744 /nfs/dbraw/zinc/68/57/44/560685744.db2.gz VDHXBGWUIBGGDT-KFGJJWJMSA-N 0 0 418.946 4.941 40 30 HJEBRN O=S(=O)(N/N=C/c1c(OCc2ccccc2)ccc2ccccc21)c1ccccc1 ZINC000409181281 560688478 /nfs/dbraw/zinc/68/84/78/560688478.db2.gz APPPZAHGQWRBRM-KOEQRZSOSA-N 0 0 416.502 4.731 40 30 HJEBRN COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)o2)cc1 ZINC000409199771 560692415 /nfs/dbraw/zinc/69/24/15/560692415.db2.gz DSOJJGPQFYIHKQ-FFXWWKDOSA-N 0 0 412.511 4.822 40 30 HJEBRN CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409277154 560704706 /nfs/dbraw/zinc/70/47/06/560704706.db2.gz ABOJIRFEHGGHNW-UHFFFAOYSA-N 0 0 405.498 4.734 40 30 HJEBRN CCOc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1 ZINC000409278084 560705574 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C=CCc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1O ZINC000409298123 560707817 /nfs/dbraw/zinc/70/78/17/560707817.db2.gz NLVHAJIEIISCAB-UHFFFAOYSA-N 0 0 417.509 4.769 40 30 HJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C)s1 ZINC000409309630 560708492 /nfs/dbraw/zinc/70/84/92/560708492.db2.gz KDDYZJFSSHNBSA-NSHDSACASA-N 0 0 404.333 4.925 40 30 HJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)cc(C)cc1C ZINC000409310847 560708820 /nfs/dbraw/zinc/70/88/20/560708820.db2.gz CEADKXJWBRDCAJ-UHFFFAOYSA-N 0 0 412.331 4.919 40 30 HJEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000409354679 560714421 /nfs/dbraw/zinc/71/44/21/560714421.db2.gz BBEQPKWGKIUBMU-UHFFFAOYSA-N 0 0 407.882 4.789 40 30 HJEBRN C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000409365185 560715306 /nfs/dbraw/zinc/71/53/06/560715306.db2.gz ZABFTBHFLRPUOB-UHFFFAOYSA-N 0 0 424.595 4.937 40 30 HJEBRN C=CCN1C(=O)C(=Cc2cc(C)n(-c3c(C)cccc3CC)c2C)C(=O)NC1=S ZINC000001153640 560727318 /nfs/dbraw/zinc/72/73/18/560727318.db2.gz GBWWBQJNTBLXBR-CPNJWEJPSA-N 0 0 407.539 4.618 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccco1 ZINC000006303987 560741616 /nfs/dbraw/zinc/74/16/16/560741616.db2.gz VJVPHRRCKXNWTA-UHFFFAOYSA-N 0 0 409.298 4.762 40 30 HJEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000006471436 560742372 /nfs/dbraw/zinc/74/23/72/560742372.db2.gz DPNSUUZMCKPTGV-UHFFFAOYSA-N 0 0 412.946 4.748 40 30 HJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000006845398 560747542 /nfs/dbraw/zinc/74/75/42/560747542.db2.gz VNKNPNIFHGFYFK-UHFFFAOYSA-N 0 0 422.554 4.699 40 30 HJEBRN Cc1csc(N=NCc2ccc(OC(=O)c3cccc(Br)c3)cc2)n1 ZINC000015227615 560854286 /nfs/dbraw/zinc/85/42/86/560854286.db2.gz DMDKRZJPARLBST-KEBDBYFISA-N 0 0 416.300 4.879 40 30 HJEBRN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@]12C ZINC000119197207 560870859 /nfs/dbraw/zinc/87/08/59/560870859.db2.gz KKMYMCYFRPKELI-AQJNYDNBSA-N 0 0 404.591 4.583 40 30 HJEBRN C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)C2CC2)CC1 ZINC000257287877 568456121 /nfs/dbraw/zinc/45/61/21/568456121.db2.gz PRVIPMNLTPWOPA-UHFFFAOYSA-N 0 0 416.565 4.526 40 30 HJEBRN CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(F)cc1 ZINC000020763182 568458573 /nfs/dbraw/zinc/45/85/73/568458573.db2.gz FQZAIFHYYMOVSH-CVKSISIWSA-N 0 0 408.473 4.936 40 30 HJEBRN CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(Cl)c1Cl ZINC000012417016 568718329 /nfs/dbraw/zinc/71/83/29/568718329.db2.gz HCCAIRNAAGWRKH-HOEZRSETSA-N 0 0 408.310 4.584 40 30 HJEBRN N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295141 568746364 /nfs/dbraw/zinc/74/63/64/568746364.db2.gz MWOKJBOTXXXQRF-FQEVSTJZSA-N 0 0 419.558 4.802 40 30 HJEBRN CCCCc1nc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)c[nH]1 ZINC000585294369 568746377 /nfs/dbraw/zinc/74/63/77/568746377.db2.gz QJABNOTWBATNLZ-UHFFFAOYSA-N 0 0 415.545 4.537 40 30 HJEBRN O=S(=O)(c1ccc(Cl)cc1)[C@@H](N=C(Cl)Cl)C(Cl)(Cl)Cl ZINC000002694743 568801229 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CCN1C(=O)/C(=C\c2c(F)cccc2Cl)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000032193875 521515308 /nfs/dbraw/zinc/51/53/08/521515308.db2.gz KYDJOPZJVSBYNA-ZXMQTSGQSA-N 0 0 418.877 4.890 40 30 HJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccccc2C)nc1 ZINC000026456585 525023421 /nfs/dbraw/zinc/02/34/21/525023421.db2.gz WNTQESCDHQYQQG-CMJOXMDJSA-N 0 0 401.510 4.551 40 30 HJEBRN C[C@](F)(C(F)(F)CCOC[C@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100500103 525143018 /nfs/dbraw/zinc/14/30/18/525143018.db2.gz VDOYBULRKRMENA-BQBZGAKWSA-N 0 0 416.202 4.624 40 30 HJEBRN CS/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C ZINC000102965621 525286535 /nfs/dbraw/zinc/28/65/35/525286535.db2.gz GITMGQLFTCGGLU-QGVRROHPSA-N 0 0 410.948 4.620 40 30 HJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000013282626 525385014 /nfs/dbraw/zinc/38/50/14/525385014.db2.gz UPJPNWZTYBTAHN-QHCPKHFHSA-N 0 0 402.494 4.610 40 30 HJEBRN N#Cc1cccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1 ZINC000041076867 526717787 /nfs/dbraw/zinc/71/77/87/526717787.db2.gz PQMAPAVHHXPMIT-UHFFFAOYSA-N 0 0 416.481 4.826 40 30 HJEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(Cl)c(Cl)c3)C12 ZINC000022608680 527024798 /nfs/dbraw/zinc/02/47/98/527024798.db2.gz YHLNSJDXRWTMSI-BBATYDOGSA-N 0 0 401.253 4.594 40 30 HJEBRN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016399950 527042614 /nfs/dbraw/zinc/04/26/14/527042614.db2.gz GUMBTKQSTVOQRO-WQRHYEAKSA-N 0 0 409.398 4.886 40 30 HJEBRN COc1cccc([C@@H]2CCCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000001725310 557283028 /nfs/dbraw/zinc/28/30/28/557283028.db2.gz YGWUWPYYYFNKPI-ICSRJNTNSA-N 0 0 404.528 4.834 40 30 HJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408527086 557288550 /nfs/dbraw/zinc/28/85/50/557288550.db2.gz AOJRWNLWSKPYEO-PDGQHHTCSA-N 0 0 412.898 4.561 40 30 HJEBRN C=CCn1c(CCCCCCC)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000408560973 557459509 /nfs/dbraw/zinc/45/95/09/557459509.db2.gz RVLPNMJAXFIZQN-SFHVURJKSA-N 0 0 400.592 4.947 40 30 HJEBRN Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)c(C)c1 ZINC000408576621 557479755 /nfs/dbraw/zinc/47/97/55/557479755.db2.gz XOXMUWLPLDUCFA-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1C ZINC000408576542 557479793 /nfs/dbraw/zinc/47/97/93/557479793.db2.gz WHSWMJBSWXYFDL-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN N#Cc1ccccc1CO/N=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12 ZINC000408593587 557511237 /nfs/dbraw/zinc/51/12/37/557511237.db2.gz BUCBEDWBYRYWMS-JFLMPSFJSA-N 0 0 408.461 4.702 40 30 HJEBRN COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OC(C)C ZINC000408595189 557512862 /nfs/dbraw/zinc/51/28/62/557512862.db2.gz LBNSHBAKXDDOSA-SSDVNMTOSA-N 0 0 403.276 4.667 40 30 HJEBRN COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc1OC ZINC000005376488 557649258 /nfs/dbraw/zinc/64/92/58/557649258.db2.gz QNFRPZPQQUZREU-PXNMLYILSA-N 0 0 409.294 4.902 40 30 HJEBRN O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(C=Nc3ccc4ccccc4c3)cc2)[nH]1 ZINC000005605122 557664949 /nfs/dbraw/zinc/66/49/49/557664949.db2.gz UQVNANIITBUWQT-JBFZHCRBSA-N 0 0 412.405 4.870 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)ccc1O ZINC000408742385 557808835 /nfs/dbraw/zinc/80/88/35/557808835.db2.gz QTUYJFXWRTWEGP-YVLHZVERSA-N 0 0 415.312 4.775 40 30 HJEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1 ZINC000008821054 557810317 /nfs/dbraw/zinc/81/03/17/557810317.db2.gz XTRRVBRECYHIDK-XDHOZWIPSA-N 0 0 421.434 4.755 40 30 HJEBRN COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 ZINC000408752264 557816169 /nfs/dbraw/zinc/81/61/69/557816169.db2.gz CRBNGBYIKBUFER-YBEGLDIGSA-N 0 0 417.328 4.966 40 30 HJEBRN C=CC/N=c1\scc(-c2cc3ccccc3o2)n1/N=C/c1cccc(OC)c1OC ZINC000014157862 558625907 /nfs/dbraw/zinc/62/59/07/558625907.db2.gz LEZVSFXUTGVQLF-LIDOXOPQSA-N 0 0 419.506 4.949 40 30 HJEBRN O=C1Nc2ccccc2/C1=N\c1c(Cl)cc(Br)cc1Br ZINC000014923701 558679617 /nfs/dbraw/zinc/67/96/17/558679617.db2.gz QZPSNKXWXGKOTK-UHFFFAOYSA-N 0 0 414.484 4.938 40 30 HJEBRN CC(=NOC(=O)Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000016310586 558785373 /nfs/dbraw/zinc/78/53/73/558785373.db2.gz RGRVUKKUENLKTI-JJIBRWJFSA-N 0 0 423.494 4.769 40 30 HJEBRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O ZINC000016682318 558799496 /nfs/dbraw/zinc/79/94/96/558799496.db2.gz CQLQTWOXKVNXHM-WSVATBPTSA-N 0 0 419.308 4.751 40 30 HJEBRN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100165962 559131428 /nfs/dbraw/zinc/13/14/28/559131428.db2.gz CHEMNDREINYRLJ-RMORIDSASA-N 0 0 405.801 4.685 40 30 HJEBRN COC(=O)c1ccc(/N=C/c2ccc(/C=N\c3ccc(C(=O)OC)cc3)cc2)cc1 ZINC000101347650 559146520 /nfs/dbraw/zinc/14/65/20/559146520.db2.gz CKDMGPPZAUDRLJ-WFOJNGAISA-N 0 0 400.434 4.761 40 30 HJEBRN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101462735 559147048 /nfs/dbraw/zinc/14/70/48/559147048.db2.gz VUTNIYTUPNELGR-UHFFFAOYSA-N 0 0 412.236 4.964 40 30 HJEBRN Cc1ccc(C)c(NC(=O)C(=O)C2=C(O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 ZINC000102970542 559153874 /nfs/dbraw/zinc/15/38/74/559153874.db2.gz BSSVDPAGLPDRAK-IBGZPJMESA-N 0 0 420.534 4.856 40 30 HJEBRN CCCCCCCCSC(SCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000104215650 559159152 /nfs/dbraw/zinc/15/91/52/559159152.db2.gz ABBLQBVOPDTFFK-AQNXPRMDSA-N 0 0 424.713 4.575 40 30 HJEBRN C/C(=N/O)[C@@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104295948 559159940 /nfs/dbraw/zinc/15/99/40/559159940.db2.gz FKYUHONBQGFIIV-PFQAGUGBSA-N 0 0 420.509 4.583 40 30 HJEBRN CCc1ccc2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc2c1 ZINC000004848962 559169881 /nfs/dbraw/zinc/16/98/81/559169881.db2.gz LQWAKXKCDNCZFT-UHFFFAOYSA-N 0 0 414.534 4.601 40 30 HJEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000223950908 559189421 /nfs/dbraw/zinc/18/94/21/559189421.db2.gz IOUQRUNQFICKEM-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118929751 559206330 /nfs/dbraw/zinc/20/63/30/559206330.db2.gz ZUKPWZQOHOYJDV-YVRDLUAPSA-N 0 0 416.558 4.772 40 30 HJEBRN CC(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001355102 560577429 /nfs/dbraw/zinc/57/74/29/560577429.db2.gz HPYBEZQLILMJKT-UHFFFAOYSA-N 0 0 419.506 4.732 40 30 HJEBRN COc1ccc(CN=Nc2nc(N)c3c(n2)-c2ccccc2CC32CCCCC2)cc1 ZINC000004600892 560608036 /nfs/dbraw/zinc/60/80/36/560608036.db2.gz NWYCADHAQYVMGV-JVWAILMASA-N 0 0 413.525 4.938 40 30 HJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000004944116 560616176 /nfs/dbraw/zinc/61/61/76/560616176.db2.gz SCMBWRFDBGRFCN-LRTDBIEQSA-N 0 0 407.901 4.588 40 30 HJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 ZINC000004944129 560616234 /nfs/dbraw/zinc/61/62/34/560616234.db2.gz OSVSSNQVKQUWLM-YEJXKQKISA-N 0 0 407.901 4.588 40 30 HJEBRN COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc1OC ZINC000004944920 560616789 /nfs/dbraw/zinc/61/67/89/560616789.db2.gz HXTPZMGOQFGZRR-SFHVURJKSA-N 0 0 421.493 4.548 40 30 HJEBRN C=CCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC ZINC000004966810 560621758 /nfs/dbraw/zinc/62/17/58/560621758.db2.gz QCLLZVXCONWMRK-OAQYLSRUSA-N 0 0 412.555 4.575 40 30 HJEBRN O=S(=O)(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)c1ccccc1 ZINC000408776761 560639151 /nfs/dbraw/zinc/63/91/51/560639151.db2.gz YRMDTLJNEYJEQO-SRZZPIQSSA-N 0 0 409.294 4.816 40 30 HJEBRN C#CCOc1c(CC=C)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408807176 560642732 /nfs/dbraw/zinc/64/27/32/560642732.db2.gz CHRZSTBANQXUKY-HKWRFOASSA-N 0 0 405.475 4.677 40 30 HJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC ZINC000408818381 560644771 /nfs/dbraw/zinc/64/47/71/560644771.db2.gz NZILDKLREOAYMJ-AQTBWJFISA-N 0 0 412.898 4.642 40 30 HJEBRN CCC1N=NC(=S)N1N=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1 ZINC000408845389 560646490 /nfs/dbraw/zinc/64/64/90/560646490.db2.gz GNAFPIYZAMHAJI-UFFVCSGVSA-N 0 0 407.326 4.897 40 30 HJEBRN CC[C@H](C)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000408846303 560646551 /nfs/dbraw/zinc/64/65/51/560646551.db2.gz IJGBOUUKDSFAJO-HPUZFYODSA-N 0 0 403.526 4.764 40 30 HJEBRN C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1C ZINC000408846988 560646699 /nfs/dbraw/zinc/64/66/99/560646699.db2.gz OOBNZXJLWQLMGU-UIEPMZJASA-N 0 0 416.930 4.768 40 30 HJEBRN C=CCc1cc(/C=N\c2cccc(I)c2)cc(OCC)c1O ZINC000408858226 560647468 /nfs/dbraw/zinc/64/74/68/560647468.db2.gz XVCJTGBRECVLSJ-NDENLUEZSA-N 0 0 407.251 4.875 40 30 HJEBRN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1O ZINC000408859314 560647862 /nfs/dbraw/zinc/64/78/62/560647862.db2.gz VPHMVROYTYSZPI-MSXFZWOLSA-N 0 0 410.495 4.615 40 30 HJEBRN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OCc1ccccc1Cl ZINC000408898433 560651673 /nfs/dbraw/zinc/65/16/73/560651673.db2.gz LFQYPKSYZOYJAU-FOKLQQMPSA-N 0 0 412.833 4.677 40 30 HJEBRN C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000408899107 560651683 /nfs/dbraw/zinc/65/16/83/560651683.db2.gz SWTIESLCTNBRGS-UHFFFAOYSA-N 0 0 403.522 4.672 40 30 HJEBRN Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000408911865 560653322 /nfs/dbraw/zinc/65/33/22/560653322.db2.gz OTVAVSVSXZUXEW-FBPBHIITSA-N 0 0 403.301 4.697 40 30 HJEBRN COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1 ZINC000408914507 560653775 /nfs/dbraw/zinc/65/37/75/560653775.db2.gz QEUCICFPQMTACJ-UHFFFAOYSA-N 0 0 419.864 4.997 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C(=O)N1CC ZINC000408931750 560654986 /nfs/dbraw/zinc/65/49/86/560654986.db2.gz PSSYELORDUOFLC-CZLOEGHQSA-N 0 0 411.365 4.939 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1CC ZINC000408928458 560655235 /nfs/dbraw/zinc/65/52/35/560655235.db2.gz BNKUWZLOAGGFSD-WOLOTKMDSA-N 0 0 405.863 4.820 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)N1CC ZINC000408929932 560655450 /nfs/dbraw/zinc/65/54/50/560655450.db2.gz PVDIZSNINSMSGI-IZSQXYTLSA-N 0 0 410.539 4.895 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCCCCC4)o3)S2)cc1 ZINC000408956070 560657364 /nfs/dbraw/zinc/65/73/64/560657364.db2.gz ZVZCTJVBUGKCEJ-XDJHFCHBSA-N 0 0 411.527 4.950 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC)cc3OCC)S2)cc1 ZINC000408955644 560657433 /nfs/dbraw/zinc/65/74/33/560657433.db2.gz XZQYRYFNZZRDMI-DEDYPNTBSA-N 0 0 412.511 4.774 40 30 HJEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccccc3C(=O)OC)c2C)c1 ZINC000408966398 560658108 /nfs/dbraw/zinc/65/81/08/560658108.db2.gz MOBQMDOYECWKKD-MYYYXRDXSA-N 0 0 404.466 4.808 40 30 HJEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000408965773 560659134 /nfs/dbraw/zinc/65/91/34/560659134.db2.gz LVWLECPXKOPFII-CPNJWEJPSA-N 0 0 404.451 4.586 40 30 HJEBRN O=C1c2ccccc2S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 ZINC000408993125 560662924 /nfs/dbraw/zinc/66/29/24/560662924.db2.gz UQTGCNKGWFAKJY-ATVHPVEESA-N 0 0 404.476 4.736 40 30 HJEBRN N#Cc1ccccc1COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000409036384 560668780 /nfs/dbraw/zinc/66/87/80/560668780.db2.gz LBXHVYHNLIZREQ-NCAUGAEKSA-N 0 0 419.300 4.851 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)cc1 ZINC000409064084 560672109 /nfs/dbraw/zinc/67/21/09/560672109.db2.gz BNZZLMDRFYYBBE-FYJGNVAPSA-N 0 0 416.842 4.767 40 30 HJEBRN O=[N+]([O-])c1ccc(/N=C/c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409075970 560672996 /nfs/dbraw/zinc/67/29/96/560672996.db2.gz ZQRCCTDSSMPIJQ-FYJGNVAPSA-N 0 0 416.842 4.767 40 30 HJEBRN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc(C(F)(F)F)cn3)c2C)cc1 ZINC000409093741 560674605 /nfs/dbraw/zinc/67/46/05/560674605.db2.gz BJWVOEISIVAUAM-KBKYJPHKSA-N 0 0 416.403 4.741 40 30 HJEBRN COC(=O)c1cccc(-c2ccc(CN=Nc3ccc(C(F)(F)F)cn3)o2)c1C ZINC000409094503 560674674 /nfs/dbraw/zinc/67/46/74/560674674.db2.gz FOXDZHGVJCKQIR-OPEKNORGSA-N 0 0 403.360 4.901 40 30 HJEBRN N#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000409090915 560675327 /nfs/dbraw/zinc/67/53/27/560675327.db2.gz NPYXHNNJOKMKCM-WGARJPEWSA-N 0 0 419.506 4.803 40 30 HJEBRN COc1cc(N2CCCC2)ccc1C=[NH+][N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409100612 560677052 /nfs/dbraw/zinc/67/70/52/560677052.db2.gz QSAWVFODBAGIDH-FSJBWODESA-N 0 0 408.380 4.668 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O ZINC000409128367 560681340 /nfs/dbraw/zinc/68/13/40/560681340.db2.gz IWZOXQUTTTYPLH-LICLKQGHSA-N 0 0 421.255 4.790 40 30 HJEBRN CCN(CC)c1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000409133128 560681977 /nfs/dbraw/zinc/68/19/77/560681977.db2.gz ZQJDBDAYZRYBGP-AQTBWJFISA-N 0 0 413.930 4.587 40 30 HJEBRN CCOc1ccc(/N=C2/S[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000409162406 560685733 /nfs/dbraw/zinc/68/57/33/560685733.db2.gz VDHXBGWUIBGGDT-KSHDEOPHSA-N 0 0 418.946 4.941 40 30 HJEBRN N#Cc1c(/N=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)sc2c1CCCC2 ZINC000409163247 560685848 /nfs/dbraw/zinc/68/58/48/560685848.db2.gz OEHFRYBRZJZBRM-VULFUBBASA-N 0 0 416.550 4.826 40 30 HJEBRN CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 ZINC000409199307 560692240 /nfs/dbraw/zinc/69/22/40/560692240.db2.gz CEYIVUSCWFYZIL-XQNSMLJCSA-N 0 0 411.479 4.612 40 30 HJEBRN Cc1nc2ccccc2c(=O)n1/N=C/c1cn(CCOc2ccccc2)c2ccccc12 ZINC000409202755 560693469 /nfs/dbraw/zinc/69/34/69/560693469.db2.gz RZHVKFPJDDGZHT-WPWMEQJKSA-N 0 0 422.488 4.621 40 30 HJEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409280295 560706119 /nfs/dbraw/zinc/70/61/19/560706119.db2.gz IZFVWXCOIUFNMN-UHFFFAOYSA-N 0 0 408.461 4.758 40 30 HJEBRN CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409291447 560706865 /nfs/dbraw/zinc/70/68/65/560706865.db2.gz PVFNBDMAESWSPG-UHFFFAOYSA-N 0 0 418.541 4.791 40 30 HJEBRN N#CCOc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409289308 560707210 /nfs/dbraw/zinc/70/72/10/560707210.db2.gz FRKZVDVXPWLWPB-UHFFFAOYSA-N 0 0 420.428 4.594 40 30 HJEBRN CCc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1 ZINC000409298157 560707822 /nfs/dbraw/zinc/70/78/22/560707822.db2.gz NQYDENDBPZLXMK-UHFFFAOYSA-N 0 0 412.331 4.901 40 30 HJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1 ZINC000409305249 560708944 /nfs/dbraw/zinc/70/89/44/560708944.db2.gz UHUANFPQQGJDFJ-ZDUSSCGKSA-N 0 0 414.303 4.563 40 30 HJEBRN Cc1ccoc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1 ZINC000409323723 560709310 /nfs/dbraw/zinc/70/93/10/560709310.db2.gz PIWGMIXISFHSNQ-UHFFFAOYSA-N 0 0 414.303 4.990 40 30 HJEBRN O=C1CSC(=S)N1/N=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12 ZINC000409329950 560710136 /nfs/dbraw/zinc/71/01/36/560710136.db2.gz JAZFDXCACYJXMX-UYOCIXKTSA-N 0 0 417.918 4.676 40 30 HJEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409333708 560710671 /nfs/dbraw/zinc/71/06/71/560710671.db2.gz VIAWKWPBLQDTRE-WOJGMQOQSA-N 0 0 415.923 4.766 40 30 HJEBRN COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCC#N ZINC000409342155 560711633 /nfs/dbraw/zinc/71/16/33/560711633.db2.gz AGEIWBYNFJXQGX-XDHOZWIPSA-N 0 0 410.520 4.620 40 30 HJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCc1ccccc1Cl ZINC000409342608 560711712 /nfs/dbraw/zinc/71/17/12/560711712.db2.gz FUIDDSAMVJUIER-UHFFFAOYSA-N 0 0 401.919 4.997 40 30 HJEBRN CCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC#N ZINC000409345878 560714678 /nfs/dbraw/zinc/71/46/78/560714678.db2.gz MOAYITCRXAFYSW-WOJGMQOQSA-N 0 0 414.483 4.533 40 30 HJEBRN C=CCc1cc(C=C2SC(=S)NC2=O)cc(OCC)c1OCc1ccccc1 ZINC000409346076 560714857 /nfs/dbraw/zinc/71/48/57/560714857.db2.gz MOHCWDRZFXVYAV-CPNJWEJPSA-N 0 0 411.548 4.882 40 30 HJEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1F ZINC000409377937 560718277 /nfs/dbraw/zinc/71/82/77/560718277.db2.gz KRZQBAJXFVRBGZ-WGARJPEWSA-N 0 0 422.456 4.711 40 30 HJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl ZINC000409403063 560720751 /nfs/dbraw/zinc/72/07/51/560720751.db2.gz KNLOQPSUBIIYOE-UHFFFAOYSA-N 0 0 413.864 4.611 40 30 HJEBRN C#CCn1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 ZINC000409402134 560720996 /nfs/dbraw/zinc/72/09/96/560720996.db2.gz GNRVEFUGMXLCPX-UHFFFAOYSA-N 0 0 416.484 4.842 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1O ZINC000409410912 560721422 /nfs/dbraw/zinc/72/14/22/560721422.db2.gz AHOVNQCMXIHKGC-UHFFFAOYSA-N 0 0 408.527 4.691 40 30 HJEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cs1 ZINC000409406376 560722280 /nfs/dbraw/zinc/72/22/80/560722280.db2.gz QHKUIOJLTGBTDI-UHFFFAOYSA-N 0 0 410.296 4.770 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1 ZINC000004286114 560735398 /nfs/dbraw/zinc/73/53/98/560735398.db2.gz XCSABROSXONMKT-UHFFFAOYSA-N 0 0 414.918 4.524 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000106707284 560745548 /nfs/dbraw/zinc/74/55/48/560745548.db2.gz BXYJSWJGKYVPQD-MOSHPQCFSA-N 0 0 409.507 4.977 40 30 HJEBRN N#CCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 ZINC000106733584 560745883 /nfs/dbraw/zinc/74/58/83/560745883.db2.gz MRCVPCRCKDCDBP-YVLHZVERSA-N 0 0 402.834 4.618 40 30 HJEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)C1c3ccccc3C2c2ccccc21 ZINC000006889611 560747919 /nfs/dbraw/zinc/74/79/19/560747919.db2.gz IAKQGRZGIHBOTE-AMKVPRJKSA-N 0 0 404.469 4.578 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1F 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CCOc1ccccc1NC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N ZINC000035292325 569025443 /nfs/dbraw/zinc/02/54/43/569025443.db2.gz ASTUEOCOSLFPHQ-UHFFFAOYSA-N 0 0 419.554 4.521 40 30 HJEBRN Cc1ccc(C)c(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)c1 ZINC000035312865 569030891 /nfs/dbraw/zinc/03/08/91/569030891.db2.gz MJTOLOUUYFJUSM-UHFFFAOYSA-N 0 0 403.555 4.739 40 30 HJEBRN COc1ccc(NC(=S)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 ZINC000035312812 569030927 /nfs/dbraw/zinc/03/09/27/569030927.db2.gz MKGYMIUWGHPTCO-UHFFFAOYSA-N 0 0 419.554 4.521 40 30 HJEBRN N#Cc1cc2c(nc1SCC(=O)c1ccc(Cl)c(Cl)c1)C1CCN2CC1 ZINC000016384422 569039983 /nfs/dbraw/zinc/03/99/83/569039983.db2.gz FXWXBNLLGOJXDS-UHFFFAOYSA-N 0 0 404.322 4.932 40 30 HJEBRN COc1ccc(OC)c(/N=C2/SCCCN2C(=O)c2ccc(OC(F)F)cc2)c1 ZINC000096398897 569049572 /nfs/dbraw/zinc/04/95/72/569049572.db2.gz OMNUEISZVSJDFQ-BSYVCWPDSA-N 0 0 422.453 4.572 40 30 HJEBRN C#CCOc1ccc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000006295412 569330440 /nfs/dbraw/zinc/33/04/40/569330440.db2.gz FKQDHFNEZMJRLK-QGZVFWFLSA-N 0 0 406.290 4.817 40 30 HJEBRN C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(C)cc1 ZINC000033397896 569350511 /nfs/dbraw/zinc/35/05/11/569350511.db2.gz OAABDAFXLCKBTQ-UHFFFAOYSA-N 0 0 412.946 4.648 40 30 HJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000002419647 569361721 /nfs/dbraw/zinc/36/17/21/569361721.db2.gz WZWKPTRMNIGQQN-SRZZPIQSSA-N 0 0 409.294 4.874 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000039556630 569362571 /nfs/dbraw/zinc/36/25/71/569362571.db2.gz ZECOTERZVVCSFX-DEDYPNTBSA-N 0 0 405.885 4.730 40 30 HJEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000035124884 569362588 /nfs/dbraw/zinc/36/25/88/569362588.db2.gz NAYOVNVZGOSEPV-QFEZKATASA-N 0 0 424.884 4.917 40 30 HJEBRN CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000144585100 569363115 /nfs/dbraw/zinc/36/31/15/569363115.db2.gz HOZPLOKOZZWXCH-OEAKJJBVSA-N 0 0 402.410 4.764 40 30 HJEBRN CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409070710 569386619 /nfs/dbraw/zinc/38/66/19/569386619.db2.gz MXFCPILYWTUDAC-BKUYFWCQSA-N 0 0 422.506 4.982 40 30 HJEBRN N#Cc1ccccc1-c1ccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 ZINC000409226347 569386895 /nfs/dbraw/zinc/38/68/95/569386895.db2.gz VFVJCRAGVPOQOS-CIAFOILYSA-N 0 0 414.442 4.737 40 30 HJEBRN C[C@H]1CCc2c(C#N)c(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2C1 ZINC000006824549 569387419 /nfs/dbraw/zinc/38/74/19/569387419.db2.gz XYRUCZKSTDZZIK-ZPMKCOPCSA-N 0 0 401.875 4.958 40 30 HJEBRN CCOc1cc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)ccc1O ZINC000019832540 569430853 /nfs/dbraw/zinc/43/08/53/569430853.db2.gz HJHBQFVXWIGQDV-UHFFFAOYSA-N 0 0 410.271 4.736 40 30 HJEBRN CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]21C#N ZINC000019874879 569432833 /nfs/dbraw/zinc/43/28/33/569432833.db2.gz OVSGKQRQAHUQGO-FVQBIDKESA-N 0 0 411.383 4.641 40 30 HJEBRN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C)cc3)c(C)c2s1 ZINC000072228765 571306651 /nfs/dbraw/zinc/30/66/51/571306651.db2.gz OKZJDLVFHDEKIK-MYYYXRDXSA-N 0 0 410.543 5.437 40 30 HJEBRN N#Cc1cccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1 ZINC000067898604 291280251 /nfs/dbraw/zinc/28/02/51/291280251.db2.gz PZXROHJVPXRJSY-FQEVSTJZSA-N 0 0 412.415 4.541 40 30 biogenic,in-vitro HJEBRN CC(N=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(N)cc1 ZINC000035657507 518466532 /nfs/dbraw/zinc/46/65/32/518466532.db2.gz LRCHKWFDWFLOPB-OKCVXOCRSA-N 0 0 410.485 4.777 40 30 HJEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224791783 518814071 /nfs/dbraw/zinc/81/40/71/518814071.db2.gz MWEOIIIXKHIKEP-UHFFFAOYSA-N 0 0 416.499 4.606 40 30 HJEBRN C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Br)oc21 ZINC000073641817 518977956 /nfs/dbraw/zinc/97/79/56/518977956.db2.gz TXXQPXCGTKJEQK-UHFFFAOYSA-N 0 0 403.188 4.508 40 30 HJEBRN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1c(Cl)cccc1Cl ZINC000015231239 519161245 /nfs/dbraw/zinc/16/12/45/519161245.db2.gz ZFVLEBFBCJNZNJ-UHFFFAOYSA-N 0 0 420.321 4.620 40 30 HJEBRN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(C)C1=O)S2 ZINC000100496583 525547235 /nfs/dbraw/zinc/54/72/35/525547235.db2.gz UGRTWDNLFVIPEF-HSHHTGOPSA-N 0 0 417.943 4.953 40 30 HJEBRN N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000038849866 526481789 /nfs/dbraw/zinc/48/17/89/526481789.db2.gz PDUQXQXNUAZATA-UHFFFAOYSA-N 0 0 402.325 4.910 40 30 HJEBRN O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1 ZINC000012278541 527042207 /nfs/dbraw/zinc/04/22/07/527042207.db2.gz RZDXZLKFKCBUFE-YRNVUSSQSA-N 0 0 417.206 4.953 40 30 HJEBRN O=[N+]([O-])c1ccc(NN=Cc2cccc3c(Br)ccc([N+](=O)[O-])c23)cc1 ZINC000033368214 527361048 /nfs/dbraw/zinc/36/10/48/527361048.db2.gz NSKRDSRQVXQTJI-GRSHGNNSSA-N 0 0 415.203 4.865 40 30 HJEBRN COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=Cc2ccc(OC)cc2)C1=O ZINC000034762674 557017295 /nfs/dbraw/zinc/01/72/95/557017295.db2.gz RETXGMPSOGPKLU-ZDLGFXPLSA-N 0 0 418.276 4.879 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1 ZINC000006096987 557180073 /nfs/dbraw/zinc/18/00/73/557180073.db2.gz LZGBDJIIRPIHMG-UHFFFAOYSA-N 0 0 402.882 4.654 40 30 HJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(O)c(Br)c1 ZINC000408532797 557315736 /nfs/dbraw/zinc/31/57/36/557315736.db2.gz VXXZZNHDMIGNLB-ZSOIEALJSA-N 0 0 409.692 4.700 40 30 HJEBRN COc1ccc([C@@H]2c3cc4c(cc3OC3=C2C(=O)CC(C)(C)C3)OCO4)c(OC)c1 ZINC000003053411 557443473 /nfs/dbraw/zinc/44/34/73/557443473.db2.gz FHVYASKIUMSUDV-JOCHJYFZSA-N 0 0 408.450 4.600 40 30 HJEBRN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c(C)c1 ZINC000408576185 557479666 /nfs/dbraw/zinc/47/96/66/557479666.db2.gz SUJGYKSHRZHOKL-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN Cc1ccc(C)c(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c1 ZINC000408576534 557479825 /nfs/dbraw/zinc/47/98/25/557479825.db2.gz WFDAFICCFORCHF-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC ZINC000408587990 557491648 /nfs/dbraw/zinc/49/16/48/557491648.db2.gz AVHSNNNVQKOVMV-RGVLZGJSSA-N 0 0 423.263 4.705 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COc1cccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1OC ZINC000004944922 560616839 /nfs/dbraw/zinc/61/68/39/560616839.db2.gz ZTWKJIJJJNQFMV-HNNXBMFYSA-N 0 0 411.885 4.885 40 30 HJEBRN COc1ccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944935 560616870 /nfs/dbraw/zinc/61/68/70/560616870.db2.gz MMXPTLJPDDSVEC-GOSISDBHSA-N 0 0 411.885 4.885 40 30 HJEBRN COc1cccc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c1OC ZINC000004944958 560616896 /nfs/dbraw/zinc/61/68/96/560616896.db2.gz CBKFXKWKGARDSZ-IBGZPJMESA-N 0 0 405.494 4.848 40 30 HJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(Br)c3)S2)cc1 ZINC000408763459 560629400 /nfs/dbraw/zinc/62/94/00/560629400.db2.gz FMCITWJKZHYYQI-BOPFTXTBSA-N 0 0 417.328 4.912 40 30 HJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC)c(OC)c3)S2)cc1 ZINC000408766799 560630092 /nfs/dbraw/zinc/63/00/92/560630092.db2.gz RXPRVTFDOVGFPR-BOPFTXTBSA-N 0 0 402.903 4.811 40 30 HJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 ZINC000408794009 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4.844 40 30 HJEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC ZINC000408946027 560656490 /nfs/dbraw/zinc/65/64/90/560656490.db2.gz XYSQSHIYLNSYHK-LDADJPATSA-N 0 0 424.884 4.745 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OC(C)C)c(OC)c3)S2)cc1 ZINC000408949757 560656763 /nfs/dbraw/zinc/65/67/63/560656763.db2.gz BYXUCDYQSIFREJ-DEDYPNTBSA-N 0 0 412.511 4.773 40 30 HJEBRN COC(=O)c1cccc(/N=C/c2cc(Br)c(Br)o2)c1C ZINC000408952241 560656962 /nfs/dbraw/zinc/65/69/62/560656962.db2.gz LRVDQJJENQMSOW-REZTVBANSA-N 0 0 401.054 4.650 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OC)cc3Cl)S2)cc1 ZINC000408954627 560657296 /nfs/dbraw/zinc/65/72/96/560657296.db2.gz UFDNSMHRNMYBGQ-VCHYOVAHSA-N 0 0 418.902 4.648 40 30 HJEBRN CCOc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2C)cc1 ZINC000408961429 560658181 /nfs/dbraw/zinc/65/81/81/560658181.db2.gz SURDWWNZMBCGTJ-NXZXOXKRSA-N 0 0 407.539 4.919 40 30 HJEBRN COc1cc2c(cc1/C=C1/SC(=Nc3cccc(Cl)c3Cl)NC1=O)OCO2 ZINC000408964051 560658757 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C=CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C(C(=O)OC)=C1C ZINC000409011840 560665669 /nfs/dbraw/zinc/66/56/69/560665669.db2.gz IUSVECIUXCFWOK-STZFKDTASA-N 0 0 404.510 4.570 40 30 HJEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1Cl ZINC000409035164 560668697 /nfs/dbraw/zinc/66/86/97/560668697.db2.gz OUWBDJHREAFGFV-ATVHPVEESA-N 0 0 417.317 4.610 40 30 HJEBRN C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OC ZINC000409041159 560669036 /nfs/dbraw/zinc/66/90/36/560669036.db2.gz ZJAHPSNLQPRTQT-UKTHLTGXSA-N 0 0 422.353 4.925 40 30 HJEBRN O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1F ZINC000409055924 560671607 /nfs/dbraw/zinc/67/16/07/560671607.db2.gz KEPAKXHDWNNAJE-CNHKJKLMSA-N 0 0 403.045 4.738 40 30 HJEBRN CC(C)CN1c2ccccc2/C(=C/c2cc(Br)ccc2OCC#N)C1=O ZINC000409121608 560679683 /nfs/dbraw/zinc/67/96/83/560679683.db2.gz WZXZNQQFCBTFIR-PDGQHHTCSA-N 0 0 411.299 4.895 40 30 HJEBRN COC(=O)c1ccc(/N=C\c2ccc(Sc3nc(C)cc(C)n3)c([N+](=O)[O-])c2)cc1 ZINC000409114908 560680165 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CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409278006 560705583 /nfs/dbraw/zinc/70/55/83/560705583.db2.gz CGESVWRIQFKGGY-UHFFFAOYSA-N 0 0 420.469 4.633 40 30 HJEBRN CC(=O)Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409301527 560707860 /nfs/dbraw/zinc/70/78/60/560707860.db2.gz AKVJMGVEFJWVNX-UHFFFAOYSA-N 0 0 423.900 4.905 40 30 HJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C ZINC000409310518 560708680 /nfs/dbraw/zinc/70/86/80/560708680.db2.gz VMDBPJHFMMUWEB-NSHDSACASA-N 0 0 404.333 4.925 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 ZINC000409317743 560709530 /nfs/dbraw/zinc/70/95/30/560709530.db2.gz RQBLABGXMKJYHZ-HSQHVIAGSA-N 0 0 400.276 4.642 40 30 HJEBRN CCOc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccccc1Cl ZINC000409339742 560710975 /nfs/dbraw/zinc/71/09/75/560710975.db2.gz XOAJGIQHJNCESK-FBHDLOMBSA-N 0 0 420.943 4.512 40 30 HJEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c1 ZINC000409344347 560712176 /nfs/dbraw/zinc/71/21/76/560712176.db2.gz 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HJEBRN CCCCc1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 ZINC000143450712 569363067 /nfs/dbraw/zinc/36/30/67/569363067.db2.gz DDWBPHYALHFAIM-PCLIKHOPSA-N 0 0 409.555 4.835 40 30 HJEBRN N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 ZINC000409171520 569386686 /nfs/dbraw/zinc/38/66/86/569386686.db2.gz CWKFGBQKTLJJFT-SRZZPIQSSA-N 0 0 411.442 4.926 40 30 HJEBRN CCOC(=O)c1sc(NC(=O)COc2ccc([C@@H](C)CC)cc2)c(C#N)c1C ZINC000007079942 569388682 /nfs/dbraw/zinc/38/86/82/569388682.db2.gz PJDZMTNOUWSKNG-ZDUSSCGKSA-N 0 0 400.500 4.636 40 30 HJEBRN CCOC(=O)C1=C(C)Oc2nc(-c3ccccc3)c(C#N)c(N)c2[C@H]1c1ccccc1 ZINC000039379124 571131749 /nfs/dbraw/zinc/13/17/49/571131749.db2.gz YIRTXGQQGVVWTD-FQEVSTJZSA-N 0 0 411.461 4.564 40 30 HJEBRN CCCc1ccc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294840 571307411 /nfs/dbraw/zinc/30/74/11/571307411.db2.gz VKKPRQGMZNGSPB-NRFANRHFSA-N 0 0 407.543 5.426 40 30 HJEBRN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1cccc(F)c1 ZINC000408981301 571310784 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CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1 ZINC000036254034 522235724 /nfs/dbraw/zinc/23/57/24/522235724.db2.gz GDHMEOXTIRZQRN-SRDOKRBCSA-N 0 0 416.521 4.785 40 30 HJEBRN COC(=O)c1nc(N=NCc2ccc(Br)cc2)sc1-c1ccccc1 ZINC000033489423 522384709 /nfs/dbraw/zinc/38/47/09/522384709.db2.gz AZJKETOTHQEIPE-JAIQZWGSSA-N 0 0 416.300 4.805 40 30 HJEBRN COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccccc1 ZINC000012371103 523403182 /nfs/dbraw/zinc/40/31/82/523403182.db2.gz LURVHXAVEIWYKE-JXMROGBWSA-N 0 0 402.446 4.942 40 30 biogenic,in-vitro HJEBRN COc1ccc(/N=C\c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000104296738 523472450 /nfs/dbraw/zinc/47/24/50/523472450.db2.gz QLIBLEBTZXTNPJ-BWAHOGKJSA-N 0 0 419.506 4.555 40 30 HJEBRN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C\c2ccccc2)CCC4)cc1 ZINC000034806449 525894844 /nfs/dbraw/zinc/89/48/44/525894844.db2.gz GEVINCQADXJWTR-OYKKKHCWSA-N 0 0 400.507 4.690 40 30 HJEBRN Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(F)cc1 ZINC000016268411 526096439 /nfs/dbraw/zinc/09/64/39/526096439.db2.gz XONPRHACGKQYTQ-MYYYXRDXSA-N 0 0 421.497 4.699 40 30 HJEBRN Clc1ncccc1-n1cccc1/C=N/N=C/c1cccn1-c1cccnc1Cl ZINC000001609098 527009992 /nfs/dbraw/zinc/00/99/92/527009992.db2.gz FNWUDDFMQFIAPY-BKHCZYBLSA-N 0 0 409.280 4.818 40 30 HJEBRN O=C1c2ccccc2C2=NC(=O)N[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C12 ZINC000028465825 527132588 /nfs/dbraw/zinc/13/25/88/527132588.db2.gz NMVYTSWEOQRXAT-DEOSSOPVSA-N 0 0 418.456 4.501 40 30 HJEBRN N#C[C@@H](C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000001613947 557276385 /nfs/dbraw/zinc/27/63/85/557276385.db2.gz ARLRSFXGWFQWRH-OAQYLSRUSA-N 0 0 401.422 4.733 40 30 HJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O ZINC000408531067 557301477 /nfs/dbraw/zinc/30/14/77/557301477.db2.gz LUSMNSVFMQMRRF-UYRXBGFRSA-N 0 0 422.506 4.543 40 30 HJEBRN O=C(COc1ccccc1C=C1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1 ZINC000408575503 557479055 /nfs/dbraw/zinc/47/90/55/557479055.db2.gz MCPGPPXCXYDPGZ-UHFFFAOYSA-N 0 0 417.848 4.820 40 30 HJEBRN Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000408575874 557479357 /nfs/dbraw/zinc/47/93/57/557479357.db2.gz ODEANTXCSDLLOC-UHFFFAOYSA-N 0 0 411.457 4.784 40 30 HJEBRN CCOC(=O)c1ccccc1-n1c(C)cc(C=NNc2nc3ccccc3[nH]2)c1C ZINC000408589968 557499556 /nfs/dbraw/zinc/49/95/56/557499556.db2.gz NRZRHVLYWYFPLR-ZVHZXABRSA-N 0 0 401.470 4.593 40 30 HJEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408590674 557499817 /nfs/dbraw/zinc/49/98/17/557499817.db2.gz HMMQBLGEQLLNAZ-AFUMVMLFSA-N 0 0 417.421 4.605 40 30 HJEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408594631 557512281 /nfs/dbraw/zinc/51/22/81/557512281.db2.gz ULSRYZFPPPKDMO-AFUMVMLFSA-N 0 0 417.421 4.605 40 30 HJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl ZINC000004189315 557526787 /nfs/dbraw/zinc/52/67/87/557526787.db2.gz BQIHILLSARWNLG-DHFGEULSSA-N 0 0 414.864 4.710 40 30 HJEBRN 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CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC#N ZINC000408818374 560644804 /nfs/dbraw/zinc/64/48/04/560644804.db2.gz NYSONQQPOGVRCI-ATVHPVEESA-N 0 0 414.870 4.882 40 30 HJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408814094 560645025 /nfs/dbraw/zinc/64/50/25/560645025.db2.gz PYBBAFYHYKXFAY-AQTBWJFISA-N 0 0 413.882 4.992 40 30 HJEBRN N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O ZINC000408831347 560645684 /nfs/dbraw/zinc/64/56/84/560645684.db2.gz ZLANVRFPZMILSP-WJDWOHSUSA-N 0 0 415.268 4.592 40 30 HJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S1 ZINC000408873176 560649076 /nfs/dbraw/zinc/64/90/76/560649076.db2.gz OBWARDOSUZCZGL-MTJSOVHGSA-N 0 0 418.522 4.698 40 30 HJEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)ccc1OCc1c(C)cc(C)cc1C ZINC000408874425 560649208 /nfs/dbraw/zinc/64/92/08/560649208.db2.gz BHZSYZFCWVZJGX-ZMOGYAJESA-N 0 0 424.570 4.914 40 30 HJEBRN Cc1cc(/C=N/NS(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000408879088 560649634 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HJEBRN Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(C)cn1 ZINC000408963123 560658663 /nfs/dbraw/zinc/65/86/63/560658663.db2.gz ACOQDPKVUBTKGI-YBFXNURJSA-N 0 0 406.486 4.828 40 30 HJEBRN O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000408963558 560658760 /nfs/dbraw/zinc/65/87/60/560658760.db2.gz ZYHXITUGEMZUHR-FRKPEAEDSA-N 0 0 416.275 4.961 40 30 HJEBRN Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968270 560659491 /nfs/dbraw/zinc/65/94/91/560659491.db2.gz XRPOYRDBYZJRIM-MYYYXRDXSA-N 0 0 409.555 4.790 40 30 HJEBRN C=CCOc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)cc1 ZINC000408976211 560660407 /nfs/dbraw/zinc/66/04/07/560660407.db2.gz DXWWMZNBWXVPGF-PXLXIMEGSA-N 0 0 403.478 4.745 40 30 HJEBRN CCCCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC ZINC000409038963 560668592 /nfs/dbraw/zinc/66/85/92/560668592.db2.gz PZEGFQHXFHIWKU-VROXFSQNSA-N 0 0 404.326 4.978 40 30 HJEBRN C=CCOc1c(Cl)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1OCC ZINC000409060753 560671187 /nfs/dbraw/zinc/67/11/87/560671187.db2.gz XOBRYNDQGMNIBU-LPYMAVHISA-N 0 0 414.918 4.733 40 30 HJEBRN C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000409065661 560672291 /nfs/dbraw/zinc/67/22/91/560672291.db2.gz KCBPYLBQVASWDD-DEDYPNTBSA-N 0 0 417.490 4.502 40 30 HJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409071718 560673368 /nfs/dbraw/zinc/67/33/68/560673368.db2.gz HZQYTOWTQIHVDI-FYJGNVAPSA-N 0 0 420.490 4.758 40 30 HJEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/O)cc1Br ZINC000409091166 560675282 /nfs/dbraw/zinc/67/52/82/560675282.db2.gz PXERWHFODXXMKN-FBCYGCLPSA-N 0 0 405.126 4.977 40 30 HJEBRN CCOc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409101743 560677281 /nfs/dbraw/zinc/67/72/81/560677281.db2.gz XQQXPXUVYUJVFD-GZIVZEMBSA-N 0 0 418.213 4.716 40 30 HJEBRN COc1cc(Cl)c(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409102907 560677501 /nfs/dbraw/zinc/67/75/01/560677501.db2.gz BRMDXKUNACLKCV-ODCIPOBUSA-N 0 0 403.744 4.730 40 30 HJEBRN C=CCOc1c(I)cc(CNc2ccc(C)cc2)cc1OC ZINC000409120330 560679512 /nfs/dbraw/zinc/67/95/12/560679512.db2.gz VMAFRZWWILPEPF-UHFFFAOYSA-N 0 0 409.267 4.785 40 30 HJEBRN CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OS(=O)(=O)c1ccccc1 ZINC000409211363 560695235 /nfs/dbraw/zinc/69/52/35/560695235.db2.gz IVVHKGJRJTWKMJ-XQNSMLJCSA-N 0 0 411.479 4.612 40 30 HJEBRN CC(C)/N=C1\S/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)N1C(C)C ZINC000409212505 560695703 /nfs/dbraw/zinc/69/57/03/560695703.db2.gz QQUGRAUJSWOERA-FBPBHIITSA-N 0 0 410.381 4.604 40 30 HJEBRN COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000409213473 560696060 /nfs/dbraw/zinc/69/60/60/560696060.db2.gz VWQZXCSIJQHARJ-HYARGMPZSA-N 0 0 401.871 4.867 40 30 HJEBRN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC ZINC000409247998 560701867 /nfs/dbraw/zinc/70/18/67/560701867.db2.gz JGLPXHKBNRENFA-DIRPYQRSSA-N 0 0 424.497 4.860 40 30 HJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O ZINC000409273978 560705208 /nfs/dbraw/zinc/70/52/08/560705208.db2.gz AZUWCLUOFAERSE-UHFFFAOYSA-N 0 0 420.694 4.524 40 30 HJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 ZINC000409283491 560706548 /nfs/dbraw/zinc/70/65/48/560706548.db2.gz RLSYDBMMDFPSGY-UHFFFAOYSA-N 0 0 423.314 4.885 40 30 HJEBRN CC[C@@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 ZINC000409296301 560707599 /nfs/dbraw/zinc/70/75/99/560707599.db2.gz SUPQJQRFVWFQRW-CYBMUJFWSA-N 0 0 414.303 4.527 40 30 HJEBRN CCn1cccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409308222 560708291 /nfs/dbraw/zinc/70/82/91/560708291.db2.gz XQZUXUQNBXYHEP-UHFFFAOYSA-N 0 0 412.449 4.522 40 30 HJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 ZINC000409317658 560709523 /nfs/dbraw/zinc/70/95/23/560709523.db2.gz ROYWAWZOSJNSID-LBPRGKRZSA-N 0 0 402.267 4.694 40 30 HJEBRN C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409349835 560713586 /nfs/dbraw/zinc/71/35/86/560713586.db2.gz RABZFNGKXAGLTO-CPNJWEJPSA-N 0 0 411.548 4.834 40 30 HJEBRN Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(C)n1-c1ccccn1 ZINC000409407526 560722448 /nfs/dbraw/zinc/72/24/48/560722448.db2.gz UJHYNBKUXLYTJF-UHFFFAOYSA-N 0 0 419.488 4.748 40 30 HJEBRN CN(C)c1nc(N=NCc2ccc(Cl)cc2Cl)nc(Nc2ccc(F)cc2)n1 ZINC000006878723 560747650 /nfs/dbraw/zinc/74/76/50/560747650.db2.gz CXHQRIGBXOFEFZ-LSHDLFTRSA-N 0 0 420.279 4.573 40 30 HJEBRN C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000014034754 560838154 /nfs/dbraw/zinc/83/81/54/560838154.db2.gz LQRVPMKZIIEPKH-GOSISDBHSA-N 0 0 400.478 4.995 40 30 HJEBRN COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)cc1 ZINC000014152990 560839167 /nfs/dbraw/zinc/83/91/67/560839167.db2.gz FOTPCGARQWLPEJ-UHFFFAOYSA-N 0 0 424.913 4.717 40 30 HJEBRN C[C@@H]1CCc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2C1 ZINC000005739127 560860402 /nfs/dbraw/zinc/86/04/02/560860402.db2.gz NVMPPBLLMIYJEM-GFCCVEGCSA-N 0 0 416.344 4.571 40 30 HJEBRN Cc1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C ZINC000017092771 560867407 /nfs/dbraw/zinc/86/74/07/560867407.db2.gz KBSGGEGMJHMMPD-UHFFFAOYSA-N 0 0 421.547 4.942 40 30 HJEBRN CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1 ZINC000254344270 568454632 /nfs/dbraw/zinc/45/46/32/568454632.db2.gz VKERHOBJPKFSOS-GVAUOCQISA-N 0 0 424.500 4.809 40 30 HJEBRN CC(C)Oc1ccc(C(=O)C=CNc2ccc(I)cc2)cc1 ZINC000033744421 568484572 /nfs/dbraw/zinc/48/45/72/568484572.db2.gz SNYMPZJRLIDLOQ-VAWYXSNFSA-N 0 0 407.251 4.887 40 30 HJEBRN COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C#N)c1C ZINC000000838388 568501971 /nfs/dbraw/zinc/50/19/71/568501971.db2.gz YWVLGIKQWLASPZ-UHFFFAOYSA-N 0 0 409.442 4.581 40 30 HJEBRN O=C1C(=NNc2cccc(Cl)c2Cl)c2cc(Cl)ccc2N1C1CSC1 ZINC000223739268 568557826 /nfs/dbraw/zinc/55/78/26/568557826.db2.gz LAEPQXPHQDWWFC-JWGURIENSA-N 0 0 412.729 4.925 40 30 HJEBRN COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1 ZINC000059459532 568704329 /nfs/dbraw/zinc/70/43/29/568704329.db2.gz YJKYOKHPZUUDKI-CGVMORIPSA-N 0 0 413.521 4.771 40 30 HJEBRN CCOC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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/nfs/dbraw/zinc/92/27/71/568922771.db2.gz BANSTEIUNHFJQD-IBSZLKRGSA-N 0 0 400.559 4.752 40 30 HJEBRN COC(=O)c1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1 ZINC000035288916 569016919 /nfs/dbraw/zinc/01/69/19/569016919.db2.gz QGPQYYATWUYAKT-UHFFFAOYSA-N 0 0 419.506 4.747 40 30 HJEBRN Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1 ZINC000035291514 569025422 /nfs/dbraw/zinc/02/54/22/569025422.db2.gz XBAPAXFQAGHXIG-UHFFFAOYSA-N 0 0 409.440 4.625 40 30 HJEBRN Cc1ccc(C)c(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000035292300 569025447 /nfs/dbraw/zinc/02/54/47/569025447.db2.gz ORKGTQVWPHWAGR-UHFFFAOYSA-N 0 0 403.555 4.739 40 30 HJEBRN CCc1ccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)cc1 ZINC000035311130 569030762 /nfs/dbraw/zinc/03/07/62/569030762.db2.gz JCAFXWHVDGVJNC-UHFFFAOYSA-N 0 0 403.555 4.766 40 30 HJEBRN CCc1ccc2nc(NCCCNC(=S)Nc3ccc(F)cc3)c(C#N)cc2c1 ZINC000035311739 569030827 /nfs/dbraw/zinc/03/08/27/569030827.db2.gz NOOAJJXVNYONLF-UHFFFAOYSA-N 0 0 407.518 4.597 40 30 HJEBRN Cc1cc(C)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(C#N)cc2c1 ZINC000035314866 569030962 /nfs/dbraw/zinc/03/09/62/569030962.db2.gz KNUVXZSDRJLTNU-UHFFFAOYSA-N 0 0 406.467 4.671 40 30 HJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(F)cc3)sc2C1 ZINC000006323264 569041365 /nfs/dbraw/zinc/04/13/65/569041365.db2.gz SXJWGZVRMCSTGY-AWEZNQCLSA-N 0 0 414.502 4.705 40 30 HJEBRN O=C(/C=C/c1ccccc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000102947670 569050290 /nfs/dbraw/zinc/05/02/90/569050290.db2.gz XGHYIVBZKGDHJR-OPAYKXJHSA-N 0 0 418.294 4.693 40 30 HJEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)C)CC1 ZINC000257337058 569059100 /nfs/dbraw/zinc/05/91/00/569059100.db2.gz YREVGTSKSGZDNE-UHFFFAOYSA-N 0 0 410.583 4.525 40 30 HJEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccc(Br)cc3)sc2C1 ZINC000001959788 569059969 /nfs/dbraw/zinc/05/99/69/569059969.db2.gz ZRRJHLAQRDKRNU-LLVKDONJSA-N 0 0 405.317 4.525 40 30 HJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)Cc3ccccc3)sc2C1 ZINC000017089021 569273566 /nfs/dbraw/zinc/27/35/66/569273566.db2.gz GSMOFIHZLPLHBD-OAHLLOKOSA-N 0 0 411.596 4.826 40 30 HJEBRN Cc1ccc(-c2noc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000007605285 569337959 /nfs/dbraw/zinc/33/79/59/569337959.db2.gz VTPAEODORWXXHY-UHFFFAOYSA-N 0 0 410.524 4.588 40 30 HJEBRN C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000010366899 569344189 /nfs/dbraw/zinc/34/41/89/569344189.db2.gz YDJZYGIUDDLIGU-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c(OC)c1OC ZINC000008277499 569362086 /nfs/dbraw/zinc/36/20/86/569362086.db2.gz DBVNKVBFQIEMCO-MHWRWJLKSA-N 0 0 418.902 4.566 40 30 HJEBRN Cc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)o2)c(Br)c1 ZINC000015228766 569362194 /nfs/dbraw/zinc/36/21/94/569362194.db2.gz MYPVLIZSQCDEJR-KEBDBYFISA-N 0 0 401.220 4.767 40 30 HJEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccccc2C)ccc1OCc1ccccc1 ZINC000107954114 569362791 /nfs/dbraw/zinc/36/27/91/569362791.db2.gz FBXXYVWNSQADIT-QQXSKIMKSA-N 0 0 418.493 4.962 40 30 HJEBRN CCNC(=S)N/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000109043285 569362934 /nfs/dbraw/zinc/36/29/34/569362934.db2.gz QERRZZIMESOLSA-QGMBQPNBSA-N 0 0 418.769 4.665 40 30 HJEBRN CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)ccc1OCc1ccccc1C#N ZINC000409103328 569386533 /nfs/dbraw/zinc/38/65/33/569386533.db2.gz WBLZFIPVPZWMCJ-UDWIEESQSA-N 0 0 408.479 4.592 40 30 HJEBRN C(=N/Nc1nc2ccccc2s1)\c1c(-c2ccccc2)nc2sc(C3CC3)nn12 ZINC000041074079 571304229 /nfs/dbraw/zinc/30/42/29/571304229.db2.gz HGRSQENHSKHSDQ-WSDLNYQXSA-N 0 0 416.535 5.391 40 30 HJEBRN C=CCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@H](C)C(=O)N(C)Cc1ccccc1)CC2 ZINC000004222583 291272486 /nfs/dbraw/zinc/27/24/86/291272486.db2.gz IPSAIBPRFVIFDL-KDSXSNECSA-N 0 0 407.554 4.759 40 30 biogenic,in-vitro HJEBRN C=CCN(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000001364909 518734881 /nfs/dbraw/zinc/73/48/81/518734881.db2.gz POBAWOAORDAGKV-QFIPXVFZSA-N 0 0 414.546 4.635 40 30 HJEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224468859 518777976 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COc1ccc(C(Cc2ccccc2)N=Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000016932519 523366728 /nfs/dbraw/zinc/36/67/28/523366728.db2.gz VZYZULZIZGSACO-NMWGTECJSA-N 0 0 406.398 4.571 40 30 HJEBRN COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)cc1 ZINC000032109642 523426359 /nfs/dbraw/zinc/42/63/59/523426359.db2.gz AOYMUBZXKJKKSR-SXZIKPQKSA-N 0 0 401.491 4.894 40 30 HJEBRN COc1ccc(CN=Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC ZINC000016804934 523447717 /nfs/dbraw/zinc/44/77/17/523447717.db2.gz JEMFWUXFXVLFBS-WYMPLXKRSA-N 0 0 402.376 4.626 40 30 HJEBRN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001804669 523491851 /nfs/dbraw/zinc/49/18/51/523491851.db2.gz QQUVDIRBQHQAGE-OCKHKDLRSA-N 0 0 423.723 4.541 40 30 HJEBRN COc1ccc(CN/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OC ZINC000020196047 524017600 /nfs/dbraw/zinc/01/76/00/524017600.db2.gz IRNRBNMQCQUXTO-RWPZCVJISA-N 0 0 417.484 4.970 40 30 HJEBRN CCc1ccc2c(c1)C(=NNc1cc(Cl)cc(Cl)c1)C(=O)N2C1CSC1 ZINC000223724381 524059032 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557785428 /nfs/dbraw/zinc/78/54/28/557785428.db2.gz LAJVLBKPRRIJGK-KOEQRZSOSA-N 0 0 420.534 4.583 40 30 HJEBRN COc1ccc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc1OC ZINC000408750094 557812218 /nfs/dbraw/zinc/81/22/18/557812218.db2.gz XHYKTYSAYUDWCJ-LZYBPNLTSA-N 0 0 409.294 4.902 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)nc1 ZINC000408748702 557813224 /nfs/dbraw/zinc/81/32/24/557813224.db2.gz BSSYDHKFHWHUEU-ZBKNUEDVSA-N 0 0 422.184 4.911 40 30 HJEBRN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1CC=C ZINC000408752671 557816393 /nfs/dbraw/zinc/81/63/93/557816393.db2.gz FYPOEYPCWFKGQV-JWGURIENSA-N 0 0 402.519 4.881 40 30 HJEBRN C/C(=N\Oc1cc(NC(=O)COc2ccccc2C)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000012846456 558478943 /nfs/dbraw/zinc/47/89/43/558478943.db2.gz CZVMTEPJOOYUPM-KOEQRZSOSA-N 0 0 419.437 4.724 40 30 HJEBRN Cc1ccccc1[C@H]1c2c(N)nc(N3CCCCC3)nc2N=C2c3ccccc3C(=O)C21 ZINC000013637479 558554760 /nfs/dbraw/zinc/55/47/60/558554760.db2.gz AGVXGFDMIRLYBH-LJQANCHMSA-N 0 0 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CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000257350022 559015208 /nfs/dbraw/zinc/01/52/08/559015208.db2.gz UCOLWRRHMWHIQI-FRTFUGLTSA-N 0 0 416.558 4.628 40 30 HJEBRN CCCCCCCCNC1=C(OC)C(=O)C(NCCCCCCCC)=C(OC)C1=O ZINC000100313215 559134010 /nfs/dbraw/zinc/13/40/10/559134010.db2.gz VZYYUFGVUJKTBJ-UHFFFAOYSA-N 0 0 422.610 4.754 40 30 HJEBRN Cc1cc2c(cc1CN1CCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585295457 559142138 /nfs/dbraw/zinc/14/21/38/559142138.db2.gz ZXZQGWFBCVSRQD-SFHVURJKSA-N 0 0 419.510 4.528 40 30 HJEBRN CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(Cl)c1 ZINC000102406194 559150156 /nfs/dbraw/zinc/15/01/56/559150156.db2.gz OSTUDMZITBZEKP-JOJWKMGHSA-N 0 0 408.310 4.584 40 30 HJEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 ZINC000223943229 559189252 /nfs/dbraw/zinc/18/92/52/559189252.db2.gz TUCKQQPEMDIJBJ-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN C=CCN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccccc1 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CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](OC(=O)CC)C[C@]4(C)[C@H]3CC[C@]12C ZINC000000538105 521231489 /nfs/dbraw/zinc/23/14/89/521231489.db2.gz YXMVVUNPKPIUQA-UREIEYMMSA-N 0 0 416.558 4.772 40 30 HJEBRN CCSc1nc2n(n1)[C@H](c1ccc(N(CC)CC)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608461 521786231 /nfs/dbraw/zinc/78/62/31/521786231.db2.gz JOJIMGWJKSSTAF-JLTOFOAXSA-N 0 0 411.575 4.504 40 30 HJEBRN Cc1cc(C)c2nc3c(cc2c1)CN(Cc1cccnc1)/C(=N/C[C@@H]1CCCO1)S3 ZINC000035314476 524352156 /nfs/dbraw/zinc/35/21/56/524352156.db2.gz LXLMCYPYIJXSMT-TYGLDRHGSA-N 0 0 418.566 4.890 40 30 HJEBRN C[C@@](F)(C(F)(F)CCOC[C@@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100500095 525743886 /nfs/dbraw/zinc/74/38/86/525743886.db2.gz VDOYBULRKRMENA-RNFRBKRXSA-N 0 0 416.202 4.624 40 30 HJEBRN O=C1CCCC2=Nc3ncnn3[C@H](c3ccc(OCc4c(F)cccc4Cl)cc3)C12 ZINC000027563764 526966541 /nfs/dbraw/zinc/96/65/41/526966541.db2.gz RRVOYZDDEVIURW-OAQYLSRUSA-N 0 0 424.863 4.672 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NC2C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000031649491 527359369 /nfs/dbraw/zinc/35/93/69/527359369.db2.gz AVBFPPASPXEMCY-ABCSWIFBSA-N 0 0 404.382 4.843 40 30 HJEBRN Cc1nn(-c2ccccc2)c(Cl)c1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000022418764 527547938 /nfs/dbraw/zinc/54/79/38/527547938.db2.gz NNMVWYBRRURZBD-UHFFFAOYSA-N 0 0 407.901 4.535 40 30 HJEBRN CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408532706 557315191 /nfs/dbraw/zinc/31/51/91/557315191.db2.gz OPODNCYRRRGBJU-BOPFTXTBSA-N 0 0 402.903 4.947 40 30 HJEBRN C#CCOc1ccc(Br)cc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 ZINC000408557384 557454182 /nfs/dbraw/zinc/45/41/82/557454182.db2.gz NBLPJEPLSCFTNQ-SFHVURJKSA-N 0 0 422.731 4.893 40 30 HJEBRN CCCCCCCc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C ZINC000408560894 557459315 /nfs/dbraw/zinc/45/93/15/557459315.db2.gz QNUHLOJNZYCTKO-UHFFFAOYSA-N 0 0 404.624 4.505 40 30 HJEBRN CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Cl)c1O ZINC000408563970 557470747 /nfs/dbraw/zinc/47/07/47/557470747.db2.gz SYTCSRBHYBPNEL-UXBLZVDNSA-N 0 0 404.793 4.904 40 30 HJEBRN CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC ZINC000004216520 557529391 /nfs/dbraw/zinc/52/93/91/557529391.db2.gz CEJCQFWDKRWGSH-ZJASCOGOSA-N 0 0 416.558 4.772 40 30 in-vitro HJEBRN COc1ccc2c(c1)-c1nc(/N=C/c3cc(OC)c(OC)c(OC)c3)sc1CC2 ZINC000005527371 557659819 /nfs/dbraw/zinc/65/98/19/557659819.db2.gz PMXZXEZMDAXOPI-FSJBWODESA-N 0 0 410.495 4.694 40 30 HJEBRN CCc1ccc(N2N=C(C)/C(=C\c3cc(Cl)c(OCC#N)c(OC)c3)C2=O)cc1 ZINC000005719383 557670453 /nfs/dbraw/zinc/67/04/53/557670453.db2.gz WVTFITRJWVMZAZ-WOJGMQOQSA-N 0 0 409.873 4.619 40 30 HJEBRN COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000005800229 557675256 /nfs/dbraw/zinc/67/52/56/557675256.db2.gz QZDRHXKBJFCAKU-NRFANRHFSA-N 0 0 403.409 4.617 40 30 HJEBRN CCc1ccccc1NC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N ZINC000035313047 557688666 /nfs/dbraw/zinc/68/86/66/557688666.db2.gz APHQGNFUIYYFDV-UHFFFAOYSA-N 0 0 403.555 4.684 40 30 HJEBRN C=CCOc1ccccc1/C=C1\S/C(=N\c2ccc(N(CC)CC)cc2)NC1=O ZINC000006869818 557727700 /nfs/dbraw/zinc/72/77/00/557727700.db2.gz XMGGUNQZBHPVFQ-PGMHBOJBSA-N 0 0 407.539 4.989 40 30 HJEBRN CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Br)cc2)S1 ZINC000006870624 557727703 /nfs/dbraw/zinc/72/77/03/557727703.db2.gz AJDTTZNTVJSIKC-WJDWOHSUSA-N 0 0 403.301 4.739 40 30 HJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1C#N ZINC000408741067 557806701 /nfs/dbraw/zinc/80/67/01/557806701.db2.gz JXDTWFBMIFJEFF-ZVHZXABRSA-N 0 0 402.410 4.500 40 30 HJEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1 ZINC000008821079 557810273 /nfs/dbraw/zinc/81/02/73/557810273.db2.gz JAHRYUUYRSONKA-XDHOZWIPSA-N 0 0 421.434 4.755 40 30 HJEBRN CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1O ZINC000408749492 557813404 /nfs/dbraw/zinc/81/34/04/557813404.db2.gz PMYCBRDGEXGYRK-LZYBPNLTSA-N 0 0 409.294 4.989 40 30 HJEBRN COc1ccc(C2N=NC(=S)N2N=CC(Br)=Cc2ccccc2)cc1 ZINC000009763107 557849658 /nfs/dbraw/zinc/84/96/58/557849658.db2.gz VRQJFZGCABSVAO-FZDVSRPBSA-N 0 0 415.316 4.512 40 30 HJEBRN C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 ZINC000010336760 557861143 /nfs/dbraw/zinc/86/11/43/557861143.db2.gz UMUZXNVBNYSDPE-UHFFFAOYSA-N 0 0 422.506 4.613 40 30 HJEBRN Cc1ccc(O)c(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c1 ZINC000016284627 558783753 /nfs/dbraw/zinc/78/37/53/558783753.db2.gz OXNBFAPZCQGECG-UFWORHAWSA-N 0 0 423.108 4.863 40 30 HJEBRN O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000016958898 558810406 /nfs/dbraw/zinc/81/04/06/558810406.db2.gz YXYOJEMCUKCGOL-NNFYUIBOSA-N 0 0 411.417 4.966 40 30 HJEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C\c2ccccc2)OC1=O ZINC000017215657 558825792 /nfs/dbraw/zinc/82/57/92/558825792.db2.gz XQHPEBMPKYNMKS-PEXWYOMYSA-N 0 0 410.477 4.638 40 30 HJEBRN N#CC(=O)c1c(NC(=O)/C(Br)=C/c2ccccc2)sc2c1CCCC2 ZINC000101108135 558896852 /nfs/dbraw/zinc/89/68/52/558896852.db2.gz OVSMXXUAGAJUHO-UVTDQMKNSA-N 0 0 415.312 4.708 40 30 HJEBRN CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000059594185 558937590 /nfs/dbraw/zinc/93/75/90/558937590.db2.gz XUSDVLHKNBOGJY-JTHBVZDNSA-N 0 0 422.566 4.806 40 30 in-vitro HJEBRN CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1 ZINC000100299297 559133855 /nfs/dbraw/zinc/13/38/55/559133855.db2.gz PIXTWKRGZGUQIE-SAPPFYIZSA-N 0 0 424.526 4.902 40 30 HJEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc2ccccc21 ZINC000100879503 559141469 /nfs/dbraw/zinc/14/14/69/559141469.db2.gz IBDOJSUFJUYXDM-JXDROGBKSA-N 0 0 415.518 4.986 40 30 HJEBRN O=[N+]([O-])c1cccc(/C=N/c2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1 ZINC000104203896 559158969 /nfs/dbraw/zinc/15/89/69/559158969.db2.gz MMOHJTQWTMVKDG-UDWIEESQSA-N 0 0 407.342 4.905 40 30 HJEBRN CCCCCCCCSC(SCCCCCCCC)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000104215662 559159150 /nfs/dbraw/zinc/15/91/50/559159150.db2.gz ABBLQBVOPDTFFK-AABGKKOBSA-N 0 0 424.713 4.575 40 30 HJEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224595742 559247566 /nfs/dbraw/zinc/24/75/66/559247566.db2.gz PQOGRDHEAADFJR-UHFFFAOYSA-N 0 0 410.333 4.538 40 30 HJEBRN C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000224730949 559255255 /nfs/dbraw/zinc/25/52/55/559255255.db2.gz OYMCPDXGXNATAO-UHFFFAOYSA-N 0 0 400.725 4.792 40 30 HJEBRN COc1cc(/C=N\O)cc(Br)c1OCc1cccc(Br)c1 ZINC000226325919 559273241 /nfs/dbraw/zinc/27/32/41/559273241.db2.gz ZWCPTQNQOOWDAP-LSCVHKIXSA-N 0 0 415.081 4.607 40 30 HJEBRN COc1ccc(NC(=O)[C@@H](C#N)Cc2cc3ccc(C)cc3nc2Cl)c(OC)c1 ZINC000000883049 560540084 /nfs/dbraw/zinc/54/00/84/560540084.db2.gz AEYRKSWJFMRVLA-MRXNPFEDSA-N 0 0 409.873 4.535 40 30 HJEBRN COc1ccc(-n2c(COc3cccc4ccccc43)nnc2SCC#N)cc1 ZINC000004126875 560598925 /nfs/dbraw/zinc/59/89/25/560598925.db2.gz LOGCDTPZMHGKMP-UHFFFAOYSA-N 0 0 402.479 4.624 40 30 HJEBRN CSc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000004944115 560616165 /nfs/dbraw/zinc/61/61/65/560616165.db2.gz OWZQPDXHJUMQPV-FPTDNZKUSA-N 0 0 419.550 4.656 40 30 HJEBRN COc1ccc([C@@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000004944904 560616794 /nfs/dbraw/zinc/61/67/94/560616794.db2.gz FNZWJKREVWFYGZ-SFHVURJKSA-N 0 0 421.493 4.548 40 30 HJEBRN C#CCOc1c(Cl)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OCC ZINC000004993220 560619464 /nfs/dbraw/zinc/61/94/64/560619464.db2.gz UOXGYXHBDPGHEB-UHFFFAOYSA-N 0 0 414.914 4.595 40 30 HJEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 ZINC000004993268 560619469 /nfs/dbraw/zinc/61/94/69/560619469.db2.gz MYOZUQPIMJUKNO-HSZRJFAPSA-N 0 0 402.494 4.610 40 30 HJEBRN N#Cc1c2c(sc1NC(=O)CSc1nc3cc(Cl)ccc3[nH]1)CCCC2 ZINC000005483243 560626717 /nfs/dbraw/zinc/62/67/17/560626717.db2.gz MDRYVWLDJFRPAW-UHFFFAOYSA-N 0 0 402.932 4.759 40 30 HJEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1 ZINC000408789971 560641612 /nfs/dbraw/zinc/64/16/12/560641612.db2.gz PDAXFTWIHMXMIN-WYMPLXKRSA-N 0 0 422.428 4.836 40 30 HJEBRN C#CCOc1c(/C=C2\Sc3ccccc3C2=O)cc(Br)cc1OC ZINC000408807689 560643523 /nfs/dbraw/zinc/64/35/23/560643523.db2.gz DNBBBCZJXZDELR-YVLHZVERSA-N 0 0 401.281 4.799 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)SC1=S ZINC000408808135 560643605 /nfs/dbraw/zinc/64/36/05/560643605.db2.gz DJWUDOGVFYUJDT-ZDLGFXPLSA-N 0 0 413.524 4.698 40 30 HJEBRN O=[N+]([O-])c1ccc(N=NCc2cn(Cc3ccccc3)c3ccccc23)c([N+](=O)[O-])c1 ZINC000408820733 560645469 /nfs/dbraw/zinc/64/54/69/560645469.db2.gz ZLTWBHHBDSQGSQ-YDZHTSKRSA-N 0 0 415.409 4.952 40 30 HJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(Cl)c1 ZINC000408841027 560646083 /nfs/dbraw/zinc/64/60/83/560646083.db2.gz FDMWGVDXHDLETF-FQEVSTJZSA-N 0 0 423.896 4.870 40 30 HJEBRN COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(C)C ZINC000408861627 560648137 /nfs/dbraw/zinc/64/81/37/560648137.db2.gz DPKXBFKIKJGWJR-ODLFYWEKSA-N 0 0 400.475 4.761 40 30 HJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)cc1OC(C)C ZINC000408908309 560652731 /nfs/dbraw/zinc/65/27/31/560652731.db2.gz BNAZKERIBCTCJH-GRSHGNNSSA-N 0 0 408.252 4.599 40 30 HJEBRN O=C1/C(=C\c2ccc([N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000408911143 560653264 /nfs/dbraw/zinc/65/32/64/560653264.db2.gz YTTRNMQYFKMUGL-DLTWUOELSA-N 0 0 405.435 4.992 40 30 HJEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 ZINC000408962801 560658560 /nfs/dbraw/zinc/65/85/60/560658560.db2.gz VFLLTVPFWXLLAG-GZTJUZNOSA-N 0 0 416.344 4.715 40 30 HJEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Sc2ccccn2)o1 ZINC000408993862 560663012 /nfs/dbraw/zinc/66/30/12/560663012.db2.gz XMWKCVDUPVCQTO-PTNGSMBKSA-N 0 0 424.463 4.626 40 30 HJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(C)=C2C(=O)OC)c1 ZINC000409024102 560667696 /nfs/dbraw/zinc/66/76/96/560667696.db2.gz VIRUDCRAPATWIT-JCMHNJIXSA-N 0 0 403.478 4.745 40 30 HJEBRN C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409030098 560668217 /nfs/dbraw/zinc/66/82/17/560668217.db2.gz DNNHKNZNMCLOTL-HOEBFWFUSA-N 0 0 423.126 4.728 40 30 HJEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o1 ZINC000409036539 560668834 /nfs/dbraw/zinc/66/88/34/560668834.db2.gz RPFQLRZQPKKGKF-HCGXMYGOSA-N 0 0 413.249 4.877 40 30 HJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C(C)C)cc2)C1=O ZINC000409055054 560671447 /nfs/dbraw/zinc/67/14/47/560671447.db2.gz XWQIVHGFFQEAMK-RGEXLXHISA-N 0 0 421.518 4.672 40 30 HJEBRN Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccccc1C ZINC000409062738 560671925 /nfs/dbraw/zinc/67/19/25/560671925.db2.gz ABLTZSLDHMNEED-ZMFRSBBQSA-N 0 0 416.550 4.935 40 30 HJEBRN CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409077806 560672993 /nfs/dbraw/zinc/67/29/93/560672993.db2.gz GFTOWTINLWMAPD-CHHVJCJISA-N 0 0 407.209 4.797 40 30 HJEBRN C=CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409073375 560673595 /nfs/dbraw/zinc/67/35/95/560673595.db2.gz HFEHPDPKBIPATG-LSFURLLWSA-N 0 0 400.198 4.874 40 30 HJEBRN COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409089647 560675154 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CCn1cccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409284234 560706677 /nfs/dbraw/zinc/70/66/77/560706677.db2.gz URKGFFBLTKPTKK-UHFFFAOYSA-N 0 0 410.399 4.786 40 30 HJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(F)c3)cc21 ZINC000409285552 560706782 /nfs/dbraw/zinc/70/67/82/560706782.db2.gz XAMSXCPMITWZNK-UHFFFAOYSA-N 0 0 413.408 4.840 40 30 HJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1O ZINC000409291234 560707479 /nfs/dbraw/zinc/70/74/79/560707479.db2.gz WYCGQEFHROMFIW-UHFFFAOYSA-N 0 0 411.889 4.694 40 30 HJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409305616 560708962 /nfs/dbraw/zinc/70/89/62/560708962.db2.gz NSSFBCDHOWSPQL-UHFFFAOYSA-N 0 0 419.440 4.704 40 30 HJEBRN C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000409339705 560711030 /nfs/dbraw/zinc/71/10/30/560711030.db2.gz KUUSAGDABNTSCY-LICLKQGHSA-N 0 0 400.481 4.859 40 30 HJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1 ZINC000409337596 560712432 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HJEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1ccccc1F ZINC000409407866 560722470 /nfs/dbraw/zinc/72/24/70/560722470.db2.gz VSDNNJUCDQBBPM-UHFFFAOYSA-N 0 0 408.436 4.876 40 30 HJEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1cccc2ccccc21 ZINC000588229089 560743813 /nfs/dbraw/zinc/74/38/13/560743813.db2.gz CTXWAHPDHUEVQZ-RTWAWAEBSA-N 0 0 400.507 4.627 40 30 HJEBRN Cc1ccc(COc2cccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 ZINC000006841199 560747483 /nfs/dbraw/zinc/74/74/83/560747483.db2.gz SBSQHSLFKRVHIN-LPYMAVHISA-N 0 0 406.398 4.836 40 30 HJEBRN CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000111464974 560771706 /nfs/dbraw/zinc/77/17/06/560771706.db2.gz RHPVGBJUWJRLTI-QFEZKATASA-N 0 0 407.539 4.967 40 30 HJEBRN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000013590291 560817346 /nfs/dbraw/zinc/81/73/46/560817346.db2.gz DBUOARVIJSYVHD-ISJGIBHGSA-N 0 0 417.468 4.676 40 30 HJEBRN CCn1cc(CC=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(C)n1 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/nfs/dbraw/zinc/91/51/31/568915131.db2.gz HVRYRIJFAGQHLM-UHFFFAOYSA-N 0 0 405.523 4.971 40 30 HJEBRN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000059433356 568954424 /nfs/dbraw/zinc/95/44/24/568954424.db2.gz LTDNKSWNPMVSCE-PGAZUGQPSA-N 0 0 404.469 4.519 40 30 HJEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)C2CC2)C1 ZINC000019212788 569017869 /nfs/dbraw/zinc/01/78/69/569017869.db2.gz UPELXFGAWIEHTD-MHZLTWQESA-N 0 0 416.565 4.526 40 30 HJEBRN Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3c(C)cccc3C)nc2c1C ZINC000035291933 569025396 /nfs/dbraw/zinc/02/53/96/569025396.db2.gz NOQQOTROHCUFBG-UHFFFAOYSA-N 0 0 401.514 4.964 40 30 HJEBRN Cc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1 ZINC000035310892 569030765 /nfs/dbraw/zinc/03/07/65/569030765.db2.gz BTUJBGRDRFZPMQ-UHFFFAOYSA-N 0 0 403.555 4.820 40 30 HJEBRN CCc1ccccc1NC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N ZINC000035311712 569030812 /nfs/dbraw/zinc/03/08/12/569030812.db2.gz YHSPRADEZOFQFW-UHFFFAOYSA-N 0 0 403.555 4.684 40 30 HJEBRN CCc1ccc2nc(NCCCNC(=S)Nc3cccc(C)c3)c(C#N)cc2c1 ZINC000035311732 569030820 /nfs/dbraw/zinc/03/08/20/569030820.db2.gz KBKQFBYPKHPPRR-UHFFFAOYSA-N 0 0 403.555 4.766 40 30 HJEBRN Cc1cc(C)c2nc(NCCCNC(=S)Nc3ccccc3C)c(C#N)cc2c1 ZINC000035312814 569030908 /nfs/dbraw/zinc/03/09/08/569030908.db2.gz SHEVAPJNYIZLMJ-UHFFFAOYSA-N 0 0 403.555 4.820 40 30 HJEBRN COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc2c1 ZINC000035314351 569030963 /nfs/dbraw/zinc/03/09/63/569030963.db2.gz CMJATVGVTWNWDH-UHFFFAOYSA-N 0 0 401.850 4.638 40 30 HJEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000257341815 569059166 /nfs/dbraw/zinc/05/91/66/569059166.db2.gz ZMBSEVAUDJJVNR-WIYYLYMNSA-N 0 0 422.594 4.525 40 30 HJEBRN COCCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccccc1 ZINC000254287632 569318535 /nfs/dbraw/zinc/31/85/35/569318535.db2.gz DGGBNESHZJHTAC-FWSLEZFUSA-N 0 0 421.566 4.927 40 30 HJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1F ZINC000008554899 569341720 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HJEBRN Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Cl)c1 ZINC000006844355 569387402 /nfs/dbraw/zinc/38/74/02/569387402.db2.gz LLQSPYMHYXPFJR-NSHDSACASA-N 0 0 403.960 4.833 40 30 HJEBRN CCN(CC)c1ccc(N=Nc2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 ZINC000256169849 569397379 /nfs/dbraw/zinc/39/73/79/569397379.db2.gz LEGWLJGBFZBZSC-UHFFFAOYSA-N 0 0 405.418 4.558 40 30 HJEBRN N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293016 571305365 /nfs/dbraw/zinc/30/53/65/571305365.db2.gz BVAWDBYFGRZWOK-JOCHJYFZSA-N 0 0 414.538 5.362 40 30 HJEBRN N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293017 571305411 /nfs/dbraw/zinc/30/54/11/571305411.db2.gz BVAWDBYFGRZWOK-QFIPXVFZSA-N 0 0 414.538 5.362 40 30 HJEBRN CNc1nc(Nc2ccc(NC(C)=O)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329068292 571306511 /nfs/dbraw/zinc/30/65/11/571306511.db2.gz YOODQISMDNFFEZ-UHFFFAOYSA-N 0 0 417.391 5.435 40 30 HJEBRN C#CCOc1ccc(Br)cc1-c1c(C#N)c(N)nc(C)c1-c1ccccc1 ZINC000408808693 571310560 /nfs/dbraw/zinc/31/05/60/571310560.db2.gz FCVRLGVGZJKGEG-UHFFFAOYSA-N 0 0 418.294 4.952 40 30 HJEBRN COc1cc(OC)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1Br ZINC000408981279 571310761 /nfs/dbraw/zinc/31/07/61/571310761.db2.gz VOOPHYYWPQLWTM-UHFFFAOYSA-N 0 0 424.298 4.958 40 30 HJEBRN Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 ZINC000008624166 291279675 /nfs/dbraw/zinc/27/96/75/291279675.db2.gz DSMBGBVEDKWEAV-FYYLOGMGSA-N 0 0 411.509 4.654 40 30 biogenic,in-vitro HJEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225064274 518802483 /nfs/dbraw/zinc/80/24/83/518802483.db2.gz CNGCMNICMVPOLW-UHFFFAOYSA-N 0 0 415.898 4.661 40 30 HJEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225046535 518806852 /nfs/dbraw/zinc/80/68/52/518806852.db2.gz YYPLGVFPEBFDOI-UHFFFAOYSA-N 0 0 402.313 4.984 40 30 HJEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224368734 518807004 /nfs/dbraw/zinc/80/70/04/518807004.db2.gz KUKAREWXAXSESA-IBGZPJMESA-N 0 0 420.534 4.559 40 30 HJEBRN C=CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224627965 518812080 /nfs/dbraw/zinc/81/20/80/518812080.db2.gz QLXODLBXOOAFPV-UHFFFAOYSA-N 0 0 408.253 4.662 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000026608544 518826223 /nfs/dbraw/zinc/82/62/23/518826223.db2.gz XEJOOGYHBQLBDN-MOSHPQCFSA-N 0 0 411.548 4.970 40 30 HJEBRN C=CCn1c(=O)c(Nc2cccc(Cl)c2)nnc1SCc1ccc(F)cc1 ZINC000028537031 519154317 /nfs/dbraw/zinc/15/43/17/519154317.db2.gz FEFVIRXJATXPEL-UHFFFAOYSA-N 0 0 402.882 4.653 40 30 HJEBRN CC(C)(Cc1nocc1C(C)(C)CC#N)c1cc(CC(C)(C)C2(C)OCCO2)no1 ZINC000001608242 519289575 /nfs/dbraw/zinc/28/95/75/519289575.db2.gz CSUAXJOWLKYEJM-UHFFFAOYSA-N 0 0 415.534 4.706 40 30 HJEBRN O=C1CCCC2=Nc3nc(-c4ccco4)nn3[C@@H](c3ccc(Cl)cc3Cl)C12 ZINC000028629133 526968381 /nfs/dbraw/zinc/96/83/81/526968381.db2.gz VVRFXTHCMPPKAT-KRWDZBQOSA-N 0 0 401.253 4.867 40 30 HJEBRN O=C(/C=C\c1ccc(OCC(=O)c2cc3ccccc3oc2=O)cc1)c1ccccc1 ZINC000013406679 527655528 /nfs/dbraw/zinc/65/55/28/527655528.db2.gz WKVSQMZZRJLJJT-QINSGFPZSA-N 0 0 410.425 4.951 40 30 HJEBRN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1 ZINC000007276410 536981864 /nfs/dbraw/zinc/98/18/64/536981864.db2.gz PSLRYXKBVKFNHC-MDZDMXLPSA-N 0 0 420.900 4.705 40 30 HJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C ZINC000001119191 557189611 /nfs/dbraw/zinc/18/96/11/557189611.db2.gz BFKQYVFCLFCYNH-YCASGBEESA-N 0 0 420.509 4.705 40 30 HJEBRN O=C(/C=C/N1CCN(/C=C/C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000002535338 557355254 /nfs/dbraw/zinc/35/52/54/557355254.db2.gz QAPIXSNLKVJVHY-WGDLNXRISA-N 0 0 415.320 4.704 40 30 HJEBRN CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F ZINC000005415803 557652380 /nfs/dbraw/zinc/65/23/80/557652380.db2.gz YWCNCKHQKGMABV-GSRVFSFPSA-N 0 0 402.146 4.850 40 30 HJEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1/N=C(/C=C\c2ccccc2)OC1=O ZINC000005733074 557671603 /nfs/dbraw/zinc/67/16/03/557671603.db2.gz XQHPEBMPKYNMKS-OMSLWSBISA-N 0 0 410.477 4.638 40 30 HJEBRN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@]1(O)O2 ZINC000005734450 557671741 /nfs/dbraw/zinc/67/17/41/557671741.db2.gz UKZIJXQQAJBULQ-MSYCTHLASA-N 0 0 402.918 4.791 40 30 HJEBRN CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O ZINC000005871977 557678342 /nfs/dbraw/zinc/67/83/42/557678342.db2.gz CJBJQUJDFFSHCW-SRZZPIQSSA-N 0 0 405.292 4.899 40 30 HJEBRN O=C(Oc1ccc(C=NNc2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000408730882 557791745 /nfs/dbraw/zinc/79/17/45/557791745.db2.gz VGLUUIYPAOARMZ-XKZIYDEJSA-N 0 0 418.434 4.870 40 30 HJEBRN CCOc1cc([C@H]2N=C(SC)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408731934 557796464 /nfs/dbraw/zinc/79/64/64/557796464.db2.gz QWWYBETTZZXENF-JOCHJYFZSA-N 0 0 410.539 4.891 40 30 HJEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2Cl)OCO3)ccc1O ZINC000408735997 557802043 /nfs/dbraw/zinc/80/20/43/557802043.db2.gz ZLBNQCNQYGDBFZ-BHGWPJFGSA-N 0 0 421.840 4.848 40 30 HJEBRN O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000035646681 557802801 /nfs/dbraw/zinc/80/28/01/557802801.db2.gz HXHGRFQNDYQUKA-WQRHYEAKSA-N 0 0 409.398 4.886 40 30 HJEBRN O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(O)c(O)c1 ZINC000008820728 557810335 /nfs/dbraw/zinc/81/03/35/557810335.db2.gz CQDCBSARTXEQOY-NSIKDUERSA-N 0 0 414.792 4.662 40 30 HJEBRN Clc1cccc(Cl)c1CN/N=C/c1cccc(I)c1 ZINC000009195776 557827723 /nfs/dbraw/zinc/82/77/23/557827723.db2.gz VBPJBYSFMBSBAZ-QGMBQPNBSA-N 0 0 405.066 4.722 40 30 HJEBRN O=[N+]([O-])c1ccc(/C=N/NCc2c(Cl)cccc2Cl)c(Br)c1 ZINC000009196599 557827724 /nfs/dbraw/zinc/82/77/24/557827724.db2.gz DFNZEVKXHQKTAQ-CNHKJKLMSA-N 0 0 403.063 4.788 40 30 HJEBRN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000015304191 558731151 /nfs/dbraw/zinc/73/11/51/558731151.db2.gz PJCIQUHXAYRLGO-HXUWFJFHSA-N 0 0 418.380 4.517 40 30 HJEBRN COC(=O)c1ccc(/C=N/c2ccc(/N=C/c3ccc(C(=O)OC)cc3)cc2)cc1 ZINC000016194167 558777600 /nfs/dbraw/zinc/77/76/00/558777600.db2.gz GZJQUSIBNNJMTJ-RYQLWAFASA-N 0 0 400.434 4.761 40 30 HJEBRN CCCC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000016755230 558805507 /nfs/dbraw/zinc/80/55/07/558805507.db2.gz BIXPSTMFUQVXIM-JLUOLNIDSA-N 0 0 422.959 4.724 40 30 HJEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 ZINC000017220308 558825989 /nfs/dbraw/zinc/82/59/89/558825989.db2.gz RYNTVPPOIBSTDL-RAFWRMIMSA-N 0 0 413.502 4.565 40 30 HJEBRN CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000059594190 558937663 /nfs/dbraw/zinc/93/76/63/558937663.db2.gz XUSDVLHKNBOGJY-GMAHTHKFSA-N 0 0 422.566 4.806 40 30 in-vitro HJEBRN CCOC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2)c(C#N)c1 ZINC000334163700 558950543 /nfs/dbraw/zinc/95/05/43/558950543.db2.gz HOBFSTJXUKFIEN-UHFFFAOYSA-N 0 0 401.422 4.922 40 30 HJEBRN CC(C)n1c2ccccc2nc1[C@H]1CCCN(CC(=O)Nc2nnc(C3CC3)s2)C1 ZINC000019658588 558950756 /nfs/dbraw/zinc/95/07/56/558950756.db2.gz NCWMWHABJISJRC-INIZCTEOSA-N 0 0 424.574 4.814 40 30 HJEBRN C=CCSc1nnc(NC(=O)CSCc2ccc(Cl)cc2Cl)s1 ZINC000223357328 559119248 /nfs/dbraw/zinc/11/92/48/559119248.db2.gz IGDFLMUSTQLODA-UHFFFAOYSA-N 0 0 406.385 4.995 40 30 HJEBRN COC(=O)C[C@@H](O)CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C ZINC000098089894 559126839 /nfs/dbraw/zinc/12/68/39/559126839.db2.gz KYRVMHRSMHMKAP-CBUFDYBVSA-N 0 0 423.484 4.925 40 30 HJEBRN CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)ccc1O ZINC000100872488 559141461 /nfs/dbraw/zinc/14/14/61/559141461.db2.gz XCCWCYKWEIHPIO-OQLLNIDSSA-N 0 0 409.294 4.989 40 30 HJEBRN O=C(/C=C/c1ccccc1O)C(C(=O)/C=C/c1ccccc1O)=C1SCCS1 ZINC000101461106 559147003 /nfs/dbraw/zinc/14/70/03/559147003.db2.gz KKIPGOSVSIBXEB-WGDLNXRISA-N 0 0 410.516 4.654 40 30 HJEBRN CCOc1cc(/C=N/CCCCCC/N=C\c2ccc(O)c(OCC)c2)ccc1O ZINC000104063699 559157609 /nfs/dbraw/zinc/15/76/09/559157609.db2.gz CHPYMHLONHSONW-WTHRLWDASA-N 0 0 412.530 4.994 40 30 HJEBRN CC1=C(C(O)=CC(=O)C(=O)Nc2ccc(Cl)cc2Cl)Sc2ccccc2N1 ZINC000104274635 559159609 /nfs/dbraw/zinc/15/96/09/559159609.db2.gz FJIXWWAVPZIBPQ-UHFFFAOYSA-N 0 0 421.305 4.910 40 30 HJEBRN Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1Cl ZINC000104820803 559161688 /nfs/dbraw/zinc/16/16/88/559161688.db2.gz MSJJLJCUDXQFBV-GFCCVEGCSA-N 0 0 415.639 4.782 40 30 HJEBRN CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118936695 559206750 /nfs/dbraw/zinc/20/67/50/559206750.db2.gz YWMWIAVBBQGFEY-WZJURRCUSA-N 0 0 400.559 4.854 40 30 HJEBRN Cc1ccc(C)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(C#N)cc12 ZINC000005007346 559226539 /nfs/dbraw/zinc/22/65/39/559226539.db2.gz LIYAFLXWLYYLII-UHFFFAOYSA-N 0 0 406.467 4.671 40 30 HJEBRN C=CCN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224625641 559248945 /nfs/dbraw/zinc/24/89/45/559248945.db2.gz QPRFBPNSYWUTAQ-UHFFFAOYSA-N 0 0 408.253 4.662 40 30 HJEBRN C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225022359 559268541 /nfs/dbraw/zinc/26/85/41/559268541.db2.gz MIJSXKCWFTUHAS-UHFFFAOYSA-N 0 0 410.451 4.768 40 30 HJEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)cc1C(F)(F)F ZINC000225953555 559272664 /nfs/dbraw/zinc/27/26/64/559272664.db2.gz GKDLEQSHASQLQI-UHFFFAOYSA-N 0 0 421.415 4.961 40 30 HJEBRN O/N=C\c1ccc(OCc2cccc3ccccc32)c(I)c1 ZINC000226324901 559273270 /nfs/dbraw/zinc/27/32/70/559273270.db2.gz LVUYUHYLBBHONE-JAIQZWGSSA-N 0 0 403.219 4.832 40 30 HJEBRN CCOc1ccc2nc(SCC(=O)Nc3ccccc3OCC)c(C#N)cc2c1 ZINC000001354838 560577307 /nfs/dbraw/zinc/57/73/07/560577307.db2.gz QWEUAKAXAKCKKA-UHFFFAOYSA-N 0 0 407.495 4.635 40 30 HJEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000004797288 560608875 /nfs/dbraw/zinc/60/88/75/560608875.db2.gz DBUOARVIJSYVHD-SDHSZQHLSA-N 0 0 417.468 4.676 40 30 HJEBRN COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1ccc(OC)cc1 ZINC000004858407 560612104 /nfs/dbraw/zinc/61/21/04/560612104.db2.gz DPOASZVEIHVTOE-WCWDXBQESA-N 0 0 407.539 4.662 40 30 HJEBRN CSc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004944112 560616151 /nfs/dbraw/zinc/61/61/51/560616151.db2.gz OWZQPDXHJUMQPV-JLCFBVMHSA-N 0 0 419.550 4.656 40 30 HJEBRN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004944103 560616157 /nfs/dbraw/zinc/61/61/57/560616157.db2.gz SZSXSJRSDYAIGH-WAIKUNEKSA-N 0 0 401.510 4.551 40 30 HJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000004944118 560616172 /nfs/dbraw/zinc/61/61/72/560616172.db2.gz SCMBWRFDBGRFCN-ASSNKEHSSA-N 0 0 407.901 4.588 40 30 HJEBRN CC(C)Cc1nc2c(nnn2Cc2ccccc2)c([C@H](C#N)c2cccc(Cl)c2)n1 ZINC000004985517 560619232 /nfs/dbraw/zinc/61/92/32/560619232.db2.gz UUPIJQOSSUAJCF-LJQANCHMSA-N 0 0 416.916 4.777 40 30 HJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccccc2)c1C ZINC000408790172 560641596 /nfs/dbraw/zinc/64/15/96/560641596.db2.gz UNXQKSJQRHJQRY-HSZRJFAPSA-N 0 0 424.500 4.836 40 30 HJEBRN Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3C)NC2=O)c(C)n1C ZINC000408786326 560641727 /nfs/dbraw/zinc/64/17/27/560641727.db2.gz PMPFNUARRZXRON-SXGWCWSVSA-N 0 0 404.333 4.604 40 30 HJEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1Cl ZINC000408803275 560642946 /nfs/dbraw/zinc/64/29/46/560642946.db2.gz NDAJMMISRMGYJI-OYKKKHCWSA-N 0 0 400.906 4.927 40 30 HJEBRN CN(C)c1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br ZINC000408857070 560647397 /nfs/dbraw/zinc/64/73/97/560647397.db2.gz RYYOPJDMNDOZKY-YBEGLDIGSA-N 0 0 420.307 4.546 40 30 HJEBRN CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CCCC2=O ZINC000408923030 560654822 /nfs/dbraw/zinc/65/48/22/560654822.db2.gz OSLXGIDEJWATMC-UHFFFAOYSA-N 0 0 415.917 4.878 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(N(CC)CC)c(Br)c2)C(=O)N1CC ZINC000408931526 560655002 /nfs/dbraw/zinc/65/50/02/560655002.db2.gz MTDRSZBPUPIMRB-UIJPVKIYSA-N 0 0 410.381 4.607 40 30 HJEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CCCC2=O ZINC000408924792 560655004 /nfs/dbraw/zinc/65/50/04/560655004.db2.gz REVNGQMDGPMWNB-UHFFFAOYSA-N 0 0 409.526 4.916 40 30 HJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000408929387 560655301 /nfs/dbraw/zinc/65/53/01/560655301.db2.gz JEPJEFQNXIBGGT-JUAGQRJUSA-N 0 0 416.930 4.850 40 30 HJEBRN C/N=C1/S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C(=O)N1C ZINC000408930368 560655524 /nfs/dbraw/zinc/65/55/24/560655524.db2.gz WDAQNIJXKRSCRM-SYSYQHCJSA-N 0 0 413.502 4.822 40 30 HJEBRN COC(=O)c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c(C)c1 ZINC000408931358 560655680 /nfs/dbraw/zinc/65/56/80/560655680.db2.gz KNMUNUROMGJJAN-PCLIKHOPSA-N 0 0 404.466 4.629 40 30 HJEBRN O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000408931265 560655728 /nfs/dbraw/zinc/65/57/28/560655728.db2.gz JGZWBKYKLIKITE-KOEQRZSOSA-N 0 0 417.465 4.761 40 30 HJEBRN CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000408937338 560656282 /nfs/dbraw/zinc/65/62/82/560656282.db2.gz IVATXAGOTMLGTR-OVCLIPMQSA-N 0 0 406.663 4.998 40 30 HJEBRN COc1ccc(-n2cccc2/C=N\c2cccc(I)c2)cc1 ZINC000408954804 560657333 /nfs/dbraw/zinc/65/73/33/560657333.db2.gz VGTPKXDUABSGPK-MOSHPQCFSA-N 0 0 402.235 4.841 40 30 HJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(Cl)cc1OC ZINC000408959936 560657697 /nfs/dbraw/zinc/65/76/97/560657697.db2.gz AUVVNMINKCTJSA-VCHYOVAHSA-N 0 0 402.903 4.947 40 30 HJEBRN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc(OC)c2OC)ccc1O ZINC000408974178 560659911 /nfs/dbraw/zinc/65/99/11/560659911.db2.gz WOUBCRVTBVKOFT-MFKUBSTISA-N 0 0 417.465 4.873 40 30 HJEBRN CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc2ccccc2c1 ZINC000409011176 560665476 /nfs/dbraw/zinc/66/54/76/560665476.db2.gz MPQSLHJKLGJZOG-UBWZAKNHSA-N 0 0 419.506 4.503 40 30 HJEBRN COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccccc1 ZINC000409030715 560668304 /nfs/dbraw/zinc/66/83/04/560668304.db2.gz FAMHOIJZIGLTJE-NSKAYECMSA-N 0 0 424.316 4.988 40 30 HJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccccc3Cl)C(C)=C2C(=O)OC)c1 ZINC000409072660 560673457 /nfs/dbraw/zinc/67/34/57/560673457.db2.gz RGWRYZVEPHQSCR-JXAWBTAJSA-N 0 0 409.869 4.782 40 30 HJEBRN C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OC)c1O ZINC000409081857 560673976 /nfs/dbraw/zinc/67/39/76/560673976.db2.gz OOIGCNQLVLLHAE-JWGURIENSA-N 0 0 410.473 4.964 40 30 HJEBRN C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC ZINC000409085111 560674273 /nfs/dbraw/zinc/67/42/73/560674273.db2.gz YJXDGIKDUADQDA-ATVHPVEESA-N 0 0 404.894 4.529 40 30 HJEBRN N#CCOc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 ZINC000409092761 560674447 /nfs/dbraw/zinc/67/44/47/560674447.db2.gz WKWLOJKVAXJKRV-WGARJPEWSA-N 0 0 419.506 4.803 40 30 HJEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl ZINC000409090620 560675315 /nfs/dbraw/zinc/67/53/15/560675315.db2.gz MLXNIBPBKFXSIH-ATVHPVEESA-N 0 0 423.365 4.738 40 30 HJEBRN Cn1c2ccc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2n(C)c1=O ZINC000409090601 560675336 /nfs/dbraw/zinc/67/53/36/560675336.db2.gz MGUNVNMMGPBORW-VSRRSJTHSA-N 0 0 406.555 4.712 40 30 HJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O ZINC000409137799 560682797 /nfs/dbraw/zinc/68/27/97/560682797.db2.gz YBVUIYCJOMNAJJ-LICLKQGHSA-N 0 0 421.255 4.790 40 30 HJEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Cl)cc1)C1c3ccccc3C2c2ccccc21 ZINC000409160268 560684977 /nfs/dbraw/zinc/68/49/77/560684977.db2.gz FMOAXPZIOXPFBA-VJKRPUOMSA-N 0 0 412.876 4.566 40 30 HJEBRN O=S(=O)(Oc1ccc(Br)cc1/C=N/c1ccccc1)c1ccccc1 ZINC000409210518 560694811 /nfs/dbraw/zinc/69/48/11/560694811.db2.gz LBAZFAYTGQEFSX-KGENOOAVSA-N 0 0 416.296 4.967 40 30 HJEBRN C=CCOc1c(I)cc(/C=N/c2ccc(OC)cc2)cc1OC ZINC000409218382 560697749 /nfs/dbraw/zinc/69/77/49/560697749.db2.gz UUPRITQNJJHEGA-UDWIEESQSA-N 0 0 423.250 4.624 40 30 HJEBRN Cc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c(C)n1-c1ccccn1 ZINC000409232391 560700582 /nfs/dbraw/zinc/70/05/82/560700582.db2.gz OOURGWARKLKJRF-MOSHPQCFSA-N 0 0 402.523 4.998 40 30 HJEBRN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1OCC ZINC000409234083 560700920 /nfs/dbraw/zinc/70/09/20/560700920.db2.gz YUQNISNGQPMACI-KGENOOAVSA-N 0 0 420.509 4.614 40 30 HJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=C/C=C/c3ccco3)cc21 ZINC000409276952 560704756 /nfs/dbraw/zinc/70/47/56/560704756.db2.gz AAYAYFZUPCEJIQ-YABWMESVSA-N 0 0 411.417 4.959 40 30 HJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 ZINC000409286207 560705575 /nfs/dbraw/zinc/70/55/75/560705575.db2.gz ZGNALSYZHUMQPN-UHFFFAOYSA-N 0 0 420.694 4.524 40 30 HJEBRN Cc1cc2c(cc1C=Nn1c(=O)c3ccccc3nc1-c1cc3ccccc3o1)OCO2 ZINC000409279013 560706009 /nfs/dbraw/zinc/70/60/09/560706009.db2.gz GDMXKWICXFHPGJ-UHFFFAOYSA-N 0 0 423.428 4.729 40 30 HJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1 ZINC000409282268 560706338 /nfs/dbraw/zinc/70/63/38/560706338.db2.gz PFNWHACPRRVKFW-UHFFFAOYSA-N 0 0 418.722 4.992 40 30 HJEBRN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409289811 560707262 /nfs/dbraw/zinc/70/72/62/560707262.db2.gz IHVVCNKVHFZPLC-UHFFFAOYSA-N 0 0 410.389 4.600 40 30 HJEBRN COc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409290439 560707306 /nfs/dbraw/zinc/70/73/06/560707306.db2.gz SVJNDDSYEQRVEY-UHFFFAOYSA-N 0 0 422.282 4.511 40 30 HJEBRN Cc1[nH]c2ccccc2c1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409302945 560708039 /nfs/dbraw/zinc/70/80/39/560708039.db2.gz FYWCLKWRIKGYJN-UHFFFAOYSA-N 0 0 423.314 4.954 40 30 HJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 ZINC000409302143 560708067 /nfs/dbraw/zinc/70/80/67/560708067.db2.gz FJABUTJUFQQCRN-UHFFFAOYSA-N 0 0 408.255 4.610 40 30 HJEBRN CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCC#N ZINC000409335164 560712351 /nfs/dbraw/zinc/71/23/51/560712351.db2.gz ZBTGFOWWNAJZRT-QGOAFFKASA-N 0 0 402.541 4.522 40 30 HJEBRN Cc1cccc(COc2ccc(Cl)cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409346416 560712922 /nfs/dbraw/zinc/71/29/22/560712922.db2.gz LQKPGJDURUAGOM-UHFFFAOYSA-N 0 0 419.868 4.525 40 30 HJEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1Cc1ccc(C)cc1 ZINC000409349026 560713408 /nfs/dbraw/zinc/71/34/08/560713408.db2.gz QIXSJINCNNGFQC-UHFFFAOYSA-N 0 0 422.488 4.604 40 30 HJEBRN CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl ZINC000409405044 560722044 /nfs/dbraw/zinc/72/20/44/560722044.db2.gz SJOUTRHPCKXVHU-UHFFFAOYSA-N 0 0 403.869 4.998 40 30 HJEBRN CCOCCN1c2cc(C(=O)OCC)ccc2N(CC)/C1=C\C=Nc1ccccc1 ZINC000409415775 560723539 /nfs/dbraw/zinc/72/35/39/560723539.db2.gz HXPHYQSVXPZJJY-FITPJDDDSA-N 0 0 407.514 4.790 40 30 HJEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 ZINC000100628273 560725804 /nfs/dbraw/zinc/72/58/04/560725804.db2.gz VKGULPVTLUMLDL-NPNYCVGBSA-N 0 0 424.551 4.585 40 30 HJEBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118920558 560869581 /nfs/dbraw/zinc/86/95/81/560869581.db2.gz QKUGQBYOVUWJNH-CKUCTFGRSA-N 0 0 422.569 4.976 40 30 HJEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118920559 560869587 /nfs/dbraw/zinc/86/95/87/560869587.db2.gz QKUGQBYOVUWJNH-ICMGNYAISA-N 0 0 422.569 4.976 40 30 HJEBRN Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1CN=Nc1nc(C)cc(C)n1 ZINC000006672238 568457307 /nfs/dbraw/zinc/45/73/07/568457307.db2.gz RYONHIZOXFTKOS-NUGSKGIGSA-N 0 0 408.815 4.706 40 30 HJEBRN COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000020762505 568458468 /nfs/dbraw/zinc/45/84/68/568458468.db2.gz OOXIERJYARVLRU-ZVHZXABRSA-N 0 0 412.331 4.989 40 30 HJEBRN CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(C#N)cc1 ZINC000020763202 568458642 /nfs/dbraw/zinc/45/86/42/568458642.db2.gz MNBVHPSRSJPEAF-JVWAILMASA-N 0 0 415.493 4.668 40 30 HJEBRN O=c1c2c3c(sc2ncn1/N=C/c1cccc(OCc2ccccc2)c1)CCCC3 ZINC000057605393 568493888 /nfs/dbraw/zinc/49/38/88/568493888.db2.gz XEEPDLVWLUFLOF-VULFUBBASA-N 0 0 415.518 4.798 40 30 HJEBRN O=C1C(=NNc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2N1C1CSC1 ZINC000223744017 568557912 /nfs/dbraw/zinc/55/79/12/568557912.db2.gz DHAIJGZUTVQKOQ-JLPGSUDCSA-N 0 0 411.836 4.637 40 30 HJEBRN CCNC(=S)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000058823245 568699808 /nfs/dbraw/zinc/69/98/08/568699808.db2.gz VUEUBPFIAWANNC-AUEPDCJTSA-N 0 0 405.354 4.814 40 30 HJEBRN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4)o3)sc2C1 ZINC000000925457 568750601 /nfs/dbraw/zinc/75/06/01/568750601.db2.gz OHVAWMZECDBXHZ-LBPRGKRZSA-N 0 0 410.524 4.525 40 30 aggregator HJEBRN N=C(Nc1c(Cl)ccc(I)c1Cl)c1ccc(Cl)o1 ZINC000261508401 568820789 /nfs/dbraw/zinc/82/07/89/568820789.db2.gz RZGAYCMKTVRDBU-UHFFFAOYSA-N 0 0 415.445 4.881 40 30 HJEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2CCC2)CC1 ZINC000072345282 568920398 /nfs/dbraw/zinc/92/03/98/568920398.db2.gz RSPVHGQLAIVNKO-UHFFFAOYSA-N 0 0 422.594 4.669 40 30 HJEBRN C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103548222 568937488 /nfs/dbraw/zinc/93/74/88/568937488.db2.gz OGTUUPXNYCOCKQ-UHFFFAOYSA-N 0 0 418.149 4.845 40 30 HJEBRN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000059433359 568954436 /nfs/dbraw/zinc/95/44/36/568954436.db2.gz LTDNKSWNPMVSCE-ZOVQAKDCSA-N 0 0 404.469 4.519 40 30 HJEBRN C=C(C)Cn1c(SCC(=O)Nc2cccc3ccccc32)nnc1-c1ccncc1 ZINC000016788630 569005422 /nfs/dbraw/zinc/00/54/22/569005422.db2.gz DDXKYVAKAAWYBH-UHFFFAOYSA-N 0 0 415.522 4.800 40 30 HJEBRN CC(C)c1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(C#N)cc2c1 ZINC000035288915 569016875 /nfs/dbraw/zinc/01/68/75/569016875.db2.gz NMVQVXFDDOXKIF-UHFFFAOYSA-N 0 0 419.506 4.732 40 30 HJEBRN COc1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)cc2c1 ZINC000035289052 569016920 /nfs/dbraw/zinc/01/69/20/569016920.db2.gz DJSXOQARBRNIAV-UHFFFAOYSA-N 0 0 401.850 4.638 40 30 HJEBRN COc1ccc2nc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)sc2c1 ZINC000035288624 569016977 /nfs/dbraw/zinc/01/69/77/569016977.db2.gz WRXQXNKWNMTXCD-UHFFFAOYSA-N 0 0 420.519 4.764 40 30 HJEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)CC)C1 ZINC000019498660 569017905 /nfs/dbraw/zinc/01/79/05/569017905.db2.gz BTHXXVWOSURQNH-AREMUKBSSA-N 0 0 404.554 4.526 40 30 HJEBRN CCn1nc(C)c(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)c1C ZINC000019523717 569018153 /nfs/dbraw/zinc/01/81/53/569018153.db2.gz GZSNMLYZMFEABT-UHFFFAOYSA-N 0 0 400.526 4.552 40 30 HJEBRN C#CCOC(=O)c1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000216831799 569025246 /nfs/dbraw/zinc/02/52/46/569025246.db2.gz QEFGUDXQWGLGNF-UHFFFAOYSA-N 0 0 403.272 4.525 40 30 HJEBRN COc1ccc2nc(NCCCNC(=S)Nc3ccc(C)cc3C)c(C#N)cc2c1 ZINC000035312343 569030838 /nfs/dbraw/zinc/03/08/38/569030838.db2.gz SYCSLOHAHLCKSL-UHFFFAOYSA-N 0 0 419.554 4.521 40 30 HJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)c(Cl)c1 ZINC000102962278 569050259 /nfs/dbraw/zinc/05/02/59/569050259.db2.gz VYIJQXXNNWKQQO-DJUDNFEDSA-N 0 0 419.909 4.849 40 30 HJEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000257341813 569059113 /nfs/dbraw/zinc/05/91/13/569059113.db2.gz ZMBSEVAUDJJVNR-NQIIRXRSSA-N 0 0 422.594 4.525 40 30 HJEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl ZINC000017092052 569273998 /nfs/dbraw/zinc/27/39/98/569273998.db2.gz DNQDPBUSTWXCBM-JTQLQIEISA-N 0 0 419.959 4.533 40 30 HJEBRN CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000017089676 569274302 /nfs/dbraw/zinc/27/43/02/569274302.db2.gz VIPYOKIZOKRPGA-ZDUSSCGKSA-N 0 0 413.568 4.659 40 30 HJEBRN Cc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n[nH]1 ZINC000006588353 569333672 /nfs/dbraw/zinc/33/36/72/569333672.db2.gz FACSGTCVSPXDFP-UHFFFAOYSA-N 0 0 415.478 4.643 40 30 HJEBRN C#CCOc1ccc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000006960584 569335949 /nfs/dbraw/zinc/33/59/49/569335949.db2.gz XHJMCCZZRYTFFJ-LJQANCHMSA-N 0 0 415.898 4.562 40 30 HJEBRN Cc1cc(C=NNc2nc3ccccc3n2C)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000007343448 569337167 /nfs/dbraw/zinc/33/71/67/569337167.db2.gz YTZDKTLQDZUYQU-YDZHTSKRSA-N 0 0 402.458 4.643 40 30 HJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000033601496 569350733 /nfs/dbraw/zinc/35/07/33/569350733.db2.gz ARVCYFCKCQBSPW-UHFFFAOYSA-N 0 0 423.538 4.644 40 30 HJEBRN CCC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)cc2C1 ZINC000145606809 569355181 /nfs/dbraw/zinc/35/51/81/569355181.db2.gz CLVKQKNFWPBOEC-HNNXBMFYSA-N 0 0 400.573 4.682 40 30 HJEBRN C[C@@H]1CCCCN1c1nc(N=NCc2ccccc2F)nc(Nc2ccccc2F)n1 ZINC000033725355 569362491 /nfs/dbraw/zinc/36/24/91/569362491.db2.gz FPSSHUXJWHEGBI-PVLQNKMRSA-N 0 0 423.471 4.718 40 30 HJEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2C)ccc1OCc1ccccc1 ZINC000108973837 569362954 /nfs/dbraw/zinc/36/29/54/569362954.db2.gz MAZJXHRGSQLASG-MYYYXRDXSA-N 0 0 404.466 4.572 40 30 HJEBRN CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1C ZINC000213161410 571049142 /nfs/dbraw/zinc/04/91/42/571049142.db2.gz ACRDRIFVWSBCKE-NMSSZPRHSA-N 0 0 412.511 4.509 40 30 HJEBRN CCOC(=O)C1=C(C)Oc2nc(-c3ccccc3)c(C#N)c(N)c2[C@@H]1c1ccccc1 ZINC000039379123 571131657 /nfs/dbraw/zinc/13/16/57/571131657.db2.gz YIRTXGQQGVVWTD-HXUWFJFHSA-N 0 0 411.461 4.564 40 30 HJEBRN Cc1cc2nc(N=NC(C)C)sc2c(C)c1NC(=O)COc1ccc(Cl)cc1 ZINC000072228824 571305450 /nfs/dbraw/zinc/30/54/50/571305450.db2.gz HCTVDDQPHPKTOH-UHFFFAOYSA-N 0 0 416.934 5.392 40 30 HJEBRN CCCc1ccc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294846 571307428 /nfs/dbraw/zinc/30/74/28/571307428.db2.gz VKKPRQGMZNGSPB-OAQYLSRUSA-N 0 0 407.543 5.426 40 30 HJEBRN 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ZINC000001741242 557284072 /nfs/dbraw/zinc/28/40/72/557284072.db2.gz MJHKXAUJNSYQHX-NFBKMPQASA-N 0 0 400.434 4.731 40 30 HJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O ZINC000408527411 557289968 /nfs/dbraw/zinc/28/99/68/557289968.db2.gz DMCBROSEUMUVLC-MOSHPQCFSA-N 0 0 422.506 4.543 40 30 HJEBRN C=CCOc1ccc(C(=O)Nc2ccccc2I)cc1OCC ZINC000408534583 557322156 /nfs/dbraw/zinc/32/21/56/557322156.db2.gz VPQJZGRCXICBPW-UHFFFAOYSA-N 0 0 423.250 4.507 40 30 HJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1C#N ZINC000408590788 557501990 /nfs/dbraw/zinc/50/19/90/557501990.db2.gz HXBGBCCLNUISIB-AFUMVMLFSA-N 0 0 417.421 4.605 40 30 HJEBRN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 ZINC000005734448 557671813 /nfs/dbraw/zinc/67/18/13/557671813.db2.gz UKZIJXQQAJBULQ-SELNLUPBSA-N 0 0 402.918 4.791 40 30 HJEBRN COc1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O ZINC000006274844 557697429 /nfs/dbraw/zinc/69/74/29/557697429.db2.gz CIBTWVFNJXIWBM-BHGWPJFGSA-N 0 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ZINC000021006052 558428950 /nfs/dbraw/zinc/42/89/50/558428950.db2.gz IUFWXQKVKBAVMM-KQMYFLNBSA-N 0 0 401.462 4.946 40 30 HJEBRN COc1cc(C(=O)Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000013406570 558531698 /nfs/dbraw/zinc/53/16/98/558531698.db2.gz NFHOLRLDJCPSSR-KAMYIIQDSA-N 0 0 418.445 4.828 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(OCC)cc1 ZINC000016739606 558803145 /nfs/dbraw/zinc/80/31/45/558803145.db2.gz DPYAYDXJSMNACW-RDHMHZQQSA-N 0 0 407.539 4.941 40 30 HJEBRN CCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000017002470 558811538 /nfs/dbraw/zinc/81/15/38/558811538.db2.gz ZUKPWZQOHOYJDV-UJRRAURJSA-N 0 0 416.558 4.772 40 30 HJEBRN CCOc1cc(/C=C2/S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)ccc1O ZINC000018180509 558832723 /nfs/dbraw/zinc/83/27/23/558832723.db2.gz ABCOFLJHQLTPON-OMCISZLKSA-N 0 0 409.294 4.989 40 30 HJEBRN COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CCCC4)noc1-2 ZINC000004881383 559196546 /nfs/dbraw/zinc/19/65/46/559196546.db2.gz HKGATSWIZQDZLZ-UHFFFAOYSA-N 0 0 405.479 4.513 40 30 HJEBRN Cc1cc(NC(=O)Nc2cccc(C#N)c2)c(=O)n(Cc2c(F)cccc2Cl)c1 ZINC000005000904 559226743 /nfs/dbraw/zinc/22/67/43/559226743.db2.gz BBAYOUCJILBVHR-UHFFFAOYSA-N 0 0 410.836 4.513 40 30 HJEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224369221 559229757 /nfs/dbraw/zinc/22/97/57/559229757.db2.gz QAYJBRMSJYCGBX-UHFFFAOYSA-N 0 0 406.507 4.629 40 30 HJEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225006653 559267582 /nfs/dbraw/zinc/26/75/82/559267582.db2.gz ZKCVKRAXLIIVSD-UHFFFAOYSA-N 0 0 424.478 4.555 40 30 HJEBRN C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225089411 559269639 /nfs/dbraw/zinc/26/96/39/559269639.db2.gz URSJPUNSFNYARB-UHFFFAOYSA-N 0 0 401.271 4.591 40 30 HJEBRN C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)C(C)(C)CC)C1 ZINC000013885299 560220754 /nfs/dbraw/zinc/22/07/54/560220754.db2.gz WDTQWJUBUXHODX-OPTXCIAHSA-N 0 0 416.558 4.506 40 30 in-vitro HJEBRN O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1 ZINC000004797678 560608795 /nfs/dbraw/zinc/60/87/95/560608795.db2.gz VVDLSMYLMOEYEG-IZZDOVSWSA-N 0 0 407.267 4.993 40 30 HJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000004713422 560610941 /nfs/dbraw/zinc/61/09/41/560610941.db2.gz JRLINOGOXNKQSV-PDGQHHTCSA-N 0 0 412.492 4.561 40 30 HJEBRN COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1OC ZINC000004944899 560616799 /nfs/dbraw/zinc/61/67/99/560616799.db2.gz DAFIIFFQBXZAOK-QGZVFWFLSA-N 0 0 421.493 4.548 40 30 HJEBRN COc1ccc(OC)c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1 ZINC000004944936 560616894 /nfs/dbraw/zinc/61/68/94/560616894.db2.gz BRRVKHAINMQDSI-SFHVURJKSA-N 0 0 411.885 4.885 40 30 HJEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446077 560626466 /nfs/dbraw/zinc/62/64/66/560626466.db2.gz UAOSDEPZQDPXRW-GGAORHGYSA-N 0 0 419.521 4.876 40 30 HJEBRN O=C(NCc1ccc(/C=N/c2ccccc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408776571 560639160 /nfs/dbraw/zinc/63/91/60/560639160.db2.gz WADZCYJPUVYTMX-FOKLQQMPSA-N 0 0 416.264 4.592 40 30 HJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1O ZINC000408777186 560640017 /nfs/dbraw/zinc/64/00/17/560640017.db2.gz WCXNTRIKRBIXAC-QFXXMJIKSA-N 0 0 410.539 4.681 40 30 HJEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1 ZINC000408779011 560640793 /nfs/dbraw/zinc/64/07/93/560640793.db2.gz OVTDSJQPOBXYPP-WSDLNYQXSA-N 0 0 402.903 4.779 40 30 HJEBRN O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408778594 560640837 /nfs/dbraw/zinc/64/08/37/560640837.db2.gz HZZMDFZZAZHLHZ-PDGQHHTCSA-N 0 0 418.434 4.674 40 30 HJEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl ZINC000408803201 560642975 /nfs/dbraw/zinc/64/29/75/560642975.db2.gz MIVFVGAROXYWRX-YUMHPJSZSA-N 0 0 422.912 4.837 40 30 HJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000408817426 560644711 /nfs/dbraw/zinc/64/47/11/560644711.db2.gz VWXFFBYWFXVOEX-ATVHPVEESA-N 0 0 414.280 4.702 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=Nc3ccc(OCC)cc3)NC2=O)cc(OCC)c1O ZINC000408817998 560644765 /nfs/dbraw/zinc/64/47/65/560644765.db2.gz XOJVKWACPKPRBT-ZHZULCJRSA-N 0 0 424.522 4.810 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000408818078 560644819 /nfs/dbraw/zinc/64/48/19/560644819.db2.gz OWRIJSRRTVSLCT-UNOMPAQXSA-N 0 0 413.470 4.808 40 30 HJEBRN C#CCOc1c(/C=N/c2sc(C)c(C)c2C#N)cc(Br)cc1OC ZINC000408818785 560644950 /nfs/dbraw/zinc/64/49/50/560644950.db2.gz QOLMYKWPEBVSFQ-UFFVCSGVSA-N 0 0 403.301 4.770 40 30 HJEBRN COc1cc(/C=N/n2cnnc2SC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408814574 560645051 /nfs/dbraw/zinc/64/50/51/560645051.db2.gz HIYSTBYRJCHYBL-LSFURLLWSA-N 0 0 423.325 4.777 40 30 HJEBRN S=C1N=NCN1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000408827089 560645625 /nfs/dbraw/zinc/64/56/25/560645625.db2.gz UOVFFFRNXKMFBM-GZIVZEMBSA-N 0 0 402.310 4.759 40 30 HJEBRN C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(Br)c1OCC ZINC000408853392 560647487 /nfs/dbraw/zinc/64/74/87/560647487.db2.gz OIABVNSOLJIQPZ-XLYLYLGSSA-N 0 0 423.376 4.888 40 30 HJEBRN O=S(=O)(N/N=C/c1ccc(OCc2cccc3ccccc32)cc1)c1ccccc1 ZINC000408860098 560648036 /nfs/dbraw/zinc/64/80/36/560648036.db2.gz SBBVSCFGXIOBNY-KOEQRZSOSA-N 0 0 416.502 4.731 40 30 HJEBRN COc1ccc(Cl)cc1/C=C1\SC(=Nc2cc(Cl)ccc2OC)NC1=O ZINC000408874078 560649215 /nfs/dbraw/zinc/64/92/15/560649215.db2.gz YDKVSZPTUBAZRY-PXNMLYILSA-N 0 0 409.294 4.902 40 30 HJEBRN CCOc1ccc(/C=N/c2ccc3ncccc3c2)cc1I ZINC000408904662 560651818 /nfs/dbraw/zinc/65/18/18/560651818.db2.gz MTTZLVWZPRWGSE-CIAFOILYSA-N 0 0 402.235 4.989 40 30 HJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408913144 560653555 /nfs/dbraw/zinc/65/35/55/560653555.db2.gz STQTWAGIZVIFBF-UHFFFAOYSA-N 0 0 415.401 4.645 40 30 HJEBRN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O ZINC000408916680 560654204 /nfs/dbraw/zinc/65/42/04/560654204.db2.gz GBOIEMPVUSCGLR-GZTJUZNOSA-N 0 0 415.312 4.526 40 30 HJEBRN CCCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC ZINC000408919885 560654362 /nfs/dbraw/zinc/65/43/62/560654362.db2.gz DUHJMPKNXQDGNC-UHFFFAOYSA-N 0 0 409.526 4.917 40 30 HJEBRN Cc1ccc(COc2ccccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408942416 560656626 /nfs/dbraw/zinc/65/66/26/560656626.db2.gz QSVXUMLWOJHAKQ-XKZIYDEJSA-N 0 0 406.398 4.836 40 30 HJEBRN CN(C)c1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 ZINC000408949978 560656745 /nfs/dbraw/zinc/65/67/45/560656745.db2.gz CWKFLVAOOYVRCL-STZFKDTASA-N 0 0 415.278 4.899 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(F)cc3)S2)cc1 ZINC000408952937 560657067 /nfs/dbraw/zinc/65/70/67/560657067.db2.gz NHBMERPVYRCYHN-XSFVSMFZSA-N 0 0 407.470 4.907 40 30 HJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cs3)S2)cc1 ZINC000408952929 560657107 /nfs/dbraw/zinc/65/71/07/560657107.db2.gz NEUMTMDFVNAUPQ-RIYZIHGNSA-N 0 0 409.330 4.801 40 30 HJEBRN COc1ccc(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cc1 ZINC000408960480 560657924 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4.987 40 30 HJEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)cc2)S/C1=N/c1ccccc1 ZINC000101852969 559148133 /nfs/dbraw/zinc/14/81/33/559148133.db2.gz MEWJCBZYEHVZHJ-WYPBWKFOSA-N 0 0 424.522 4.643 40 30 HJEBRN O=C1C(=NNc2nncc3ccccc32)c2ccccc2N1Cc1ccccc1Cl ZINC000102978130 559153974 /nfs/dbraw/zinc/15/39/74/559153974.db2.gz YEYIZJZGAVKTRT-QLYXXIJNSA-N 0 0 413.868 4.646 40 30 HJEBRN CCOc1cc(/C=N\CCCCCC/N=C\c2ccc(O)c(OCC)c2)ccc1O ZINC000104063697 559157618 /nfs/dbraw/zinc/15/76/18/559157618.db2.gz CHPYMHLONHSONW-MFYXSQMNSA-N 0 0 412.530 4.994 40 30 HJEBRN COc1ccccc1N=NC(=NNc1ccccc1OC)C(=O)Nc1ccccc1 ZINC000104191506 559158901 /nfs/dbraw/zinc/15/89/01/559158901.db2.gz BOTYLIAGVOSWOZ-LFBNEXSTSA-N 0 0 403.442 4.852 40 30 HJEBRN COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014426042 559165997 /nfs/dbraw/zinc/16/59/97/559165997.db2.gz NCQQDKWAEYHGLK-CYBMUJFWSA-N 0 0 413.499 4.940 40 30 HJEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000223943149 559189369 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CCc1ccc(N2C(=O)C[C@@H](c3cccc(OC)c3OC)C3=C2CCCC3=O)cc1 ZINC000004944956 560616891 /nfs/dbraw/zinc/61/68/91/560616891.db2.gz NRLDXBXYCQDNEW-IBGZPJMESA-N 0 0 405.494 4.794 40 30 HJEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000004952245 560617055 /nfs/dbraw/zinc/61/70/55/560617055.db2.gz UAOSDEPZQDPXRW-FYYLOGMGSA-N 0 0 419.521 4.876 40 30 HJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC ZINC000408779054 560640775 /nfs/dbraw/zinc/64/07/75/560640775.db2.gz PZHBHEQWZHGKGF-VNSJDZJPSA-N 0 0 424.566 4.984 40 30 HJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccccc2)c1C ZINC000408790173 560641608 /nfs/dbraw/zinc/64/16/08/560641608.db2.gz UNXQKSJQRHJQRY-QHCPKHFHSA-N 0 0 424.500 4.836 40 30 HJEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2cccc3ccccc32)c(OC)c1 ZINC000408867318 560648580 /nfs/dbraw/zinc/64/85/80/560648580.db2.gz KJMGYUSQASQTFR-ZVHZXABRSA-N 0 0 418.522 4.752 40 30 HJEBRN CCCCOc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC ZINC000408867853 560648616 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C/N=C1/S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1C ZINC000408930538 560655473 /nfs/dbraw/zinc/65/54/73/560655473.db2.gz YIAQIFRXHIPNED-WZOFUNJYSA-N 0 0 417.328 4.560 40 30 HJEBRN C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1C ZINC000408930568 560655484 /nfs/dbraw/zinc/65/54/84/560655484.db2.gz YWIVBOCZENAKRU-WZOFUNJYSA-N 0 0 417.328 4.560 40 30 HJEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000408930954 560655667 /nfs/dbraw/zinc/65/56/67/560655667.db2.gz FIEBCBXKYZMXFS-NLRVBDNBSA-N 0 0 402.542 4.747 40 30 HJEBRN CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000408937146 560656310 /nfs/dbraw/zinc/65/63/10/560656310.db2.gz IIJDIBVYVHTNBU-RIYZIHGNSA-N 0 0 406.663 4.998 40 30 HJEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)cc3)c2C)c1 ZINC000408968615 560659507 /nfs/dbraw/zinc/65/95/07/560659507.db2.gz XWVDZFWFBKWQLD-MFKUBSTISA-N 0 0 404.466 4.808 40 30 HJEBRN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cccc([N+](=O)[O-])c2)ccc1O ZINC000408991461 560662291 /nfs/dbraw/zinc/66/22/91/560662291.db2.gz XLOJGYYYUAUPQR-YDZHTSKRSA-N 0 0 402.410 4.683 40 30 HJEBRN C=CCOc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1 ZINC000408998560 560663464 /nfs/dbraw/zinc/66/34/64/560663464.db2.gz BIVSKXNBDIILQU-CYVLTUHYSA-N 0 0 407.491 4.795 40 30 HJEBRN C=CCOc1cccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)c1 ZINC000409002637 560664167 /nfs/dbraw/zinc/66/41/67/560664167.db2.gz VVHKKEFEESTWOF-DBZAVIBRSA-N 0 0 403.478 4.685 40 30 HJEBRN CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(F)cc1 ZINC000409023978 560666695 /nfs/dbraw/zinc/66/66/95/560666695.db2.gz OQEMPCRDHCUUKD-OMSSWJLUSA-N 0 0 407.470 4.946 40 30 HJEBRN Cc1csc(N=NCc2ccc(OC(=O)c3ccc(Br)cc3)cc2)n1 ZINC000409057364 560670465 /nfs/dbraw/zinc/67/04/65/560670465.db2.gz LEIJVYXEBXMYNF-KEBDBYFISA-N 0 0 416.300 4.879 40 30 HJEBRN Fc1ccccc1COc1ccccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000409054280 560671224 /nfs/dbraw/zinc/67/12/24/560671224.db2.gz IUGSOMOBRPBVBH-ZVHZXABRSA-N 0 0 404.470 4.834 40 30 HJEBRN 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CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1 ZINC000005926641 557681054 /nfs/dbraw/zinc/68/10/54/557681054.db2.gz AJXVVJAUQHSRGN-FQEVSTJZSA-N 0 0 405.475 4.930 40 30 HJEBRN CCn1c2ccccc2nc1NN=Cc1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C ZINC000408692607 557709260 /nfs/dbraw/zinc/70/92/60/557709260.db2.gz QOMNBHSZRKVMSA-MFKUBSTISA-N 0 0 415.497 4.696 40 30 HJEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)S1 ZINC000408720654 557768556 /nfs/dbraw/zinc/76/85/56/557768556.db2.gz BHEANIKXXRXVTE-CHHVJCJISA-N 0 0 424.265 4.802 40 30 HJEBRN COc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408732754 557799713 /nfs/dbraw/zinc/79/97/13/557799713.db2.gz YIOQQQCOUKNTBG-JOCHJYFZSA-N 0 0 410.539 4.843 40 30 HJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc(C)c1 ZINC000408750716 557812297 /nfs/dbraw/zinc/81/22/97/557812297.db2.gz QVKWDHBPZMSRIU-CFRMEGHHSA-N 0 0 406.442 4.722 40 30 HJEBRN CSc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1 ZINC000408752406 557816185 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40 30 HJEBRN Cc1ccc(C)c(NC(=O)C(=O)C2=C(O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 ZINC000102970544 559153849 /nfs/dbraw/zinc/15/38/49/559153849.db2.gz BSSVDPAGLPDRAK-LJQANCHMSA-N 0 0 420.534 4.856 40 30 HJEBRN C/C(=N/O)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104295954 559159999 /nfs/dbraw/zinc/15/99/99/559159999.db2.gz FKYUHONBQGFIIV-MCHIJSSNSA-N 0 0 420.509 4.583 40 30 HJEBRN CC(=O)/C(=C\NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C ZINC000104301699 559160097 /nfs/dbraw/zinc/16/00/97/559160097.db2.gz SGPKEMCXOBUMNX-GXDHUFHOSA-N 0 0 422.337 4.700 40 30 HJEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\CO)[C@@]4(C)CC[C@@H]32)C1 ZINC000118923855 559205904 /nfs/dbraw/zinc/20/59/04/559205904.db2.gz SZYRMSDOAIWBAI-PMGCMTPTSA-N 0 0 400.559 4.615 40 30 HJEBRN C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224616837 559247852 /nfs/dbraw/zinc/24/78/52/559247852.db2.gz DHCBZBBVZYRKQA-UHFFFAOYSA-N 0 0 416.326 4.782 40 30 HJEBRN C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224787645 559257603 /nfs/dbraw/zinc/25/76/03/559257603.db2.gz IWUQUWSQVGSCDZ-UHFFFAOYSA-N 0 0 408.479 4.952 40 30 HJEBRN C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224842605 559260094 /nfs/dbraw/zinc/26/00/94/559260094.db2.gz FRZLBAKFUCALJT-UHFFFAOYSA-N 0 0 407.491 4.506 40 30 HJEBRN C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224861262 559260604 /nfs/dbraw/zinc/26/06/04/559260604.db2.gz UXVQPOQZMWNWKT-UHFFFAOYSA-N 0 0 405.825 4.749 40 30 HJEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225046175 559268921 /nfs/dbraw/zinc/26/89/21/559268921.db2.gz KTCYNBFOGPCWRE-UHFFFAOYSA-N 0 0 402.313 4.984 40 30 HJEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225065788 559269387 /nfs/dbraw/zinc/26/93/87/559269387.db2.gz BEVHXKVVQHYOHH-UHFFFAOYSA-N 0 0 409.507 4.706 40 30 HJEBRN C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225112279 559269931 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YGERFESBVITEGC-WHEQGISXSA-N 0 0 421.928 4.896 40 30 HJEBRN COc1cccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1OC ZINC000004944843 560616624 /nfs/dbraw/zinc/61/66/24/560616624.db2.gz CYAVAEZAACZATB-GOSISDBHSA-N 0 0 405.494 4.868 40 30 HJEBRN N#C[C@@H]1CC(c2ccccc2)=NN1c1ccc(Br)cc1Br ZINC000004903602 560617529 /nfs/dbraw/zinc/61/75/29/560617529.db2.gz LHIIVUKQJIPVOC-ZDUSSCGKSA-N 0 0 405.093 4.718 40 30 HJEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446056 560626329 /nfs/dbraw/zinc/62/63/29/560626329.db2.gz UAOSDEPZQDPXRW-GMAHTHKFSA-N 0 0 419.521 4.876 40 30 HJEBRN Cc1cc(N=C2NC(=O)/C(=C/c3ccccc3O)S2)cc(C)c1Br ZINC000408765923 560629964 /nfs/dbraw/zinc/62/99/64/560629964.db2.gz RSSLXYYWPYPFPW-DHDCSXOGSA-N 0 0 403.301 4.663 40 30 HJEBRN Cc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1C ZINC000408779896 560640911 /nfs/dbraw/zinc/64/09/11/560640911.db2.gz NBIWYYHWNWUECW-WSDLNYQXSA-N 0 0 402.903 4.779 40 30 HJEBRN C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000408808112 560643571 /nfs/dbraw/zinc/64/35/71/560643571.db2.gz DFKLSVVFFSTJHG-UNOMPAQXSA-N 0 0 413.470 4.808 40 30 HJEBRN O=S(=O)(N/N=C/c1ccccc1OCc1cccc2ccccc21)c1ccccc1 ZINC000408886692 560650257 /nfs/dbraw/zinc/65/02/57/560650257.db2.gz LIECJYKXIFWBNB-KOEQRZSOSA-N 0 0 416.502 4.731 40 30 HJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OC)cc1 ZINC000408896505 560650824 /nfs/dbraw/zinc/65/08/24/560650824.db2.gz YYQWJNVAYSOCLK-JWGURIENSA-N 0 0 419.477 4.527 40 30 HJEBRN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917607 560653505 /nfs/dbraw/zinc/65/35/05/560653505.db2.gz YHXXRPHLGYSDST-DPBNUBQISA-N 0 0 405.435 4.992 40 30 HJEBRN COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000408919510 560654656 /nfs/dbraw/zinc/65/46/56/560654656.db2.gz AEJWFBBRJMLPDG-MXAYSNPKSA-N 0 0 422.506 4.687 40 30 HJEBRN CC/N=C1/S/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C(=O)N1CC ZINC000408931749 560655013 /nfs/dbraw/zinc/65/50/13/560655013.db2.gz PSSYELORDUOFLC-AHAYOKOZSA-N 0 0 411.365 4.939 40 30 HJEBRN CC(C)Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408931555 560655035 /nfs/dbraw/zinc/65/50/35/560655035.db2.gz NCCLGPWAQURGPU-HYARGMPZSA-N 0 0 403.320 4.824 40 30 HJEBRN Fc1ccc(/N=C/c2cc(Br)c(I)o2)c(F)c1 ZINC000408953889 560657212 /nfs/dbraw/zinc/65/72/12/560657212.db2.gz QLKWCRUOBOIMER-FZSIALSZSA-N 0 0 411.971 4.676 40 30 HJEBRN C#CCn1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)c2ccccc21 ZINC000408955120 560657445 /nfs/dbraw/zinc/65/74/45/560657445.db2.gz WJGZISVIVYTBTD-KGENOOAVSA-N 0 0 401.491 4.565 40 30 HJEBRN CC[C@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC ZINC000408963443 560658630 /nfs/dbraw/zinc/65/86/30/560658630.db2.gz NYBCPBNPNLQXSN-ZXOFLVKFSA-N 0 0 412.511 4.773 40 30 HJEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(NC(C)=O)cc3)c2C)c1 ZINC000408968144 560659425 /nfs/dbraw/zinc/65/94/25/560659425.db2.gz UKODLZPFRYZQHQ-MFKUBSTISA-N 0 0 403.482 4.980 40 30 HJEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1\SC(=Nc2ccc(C)cc2C)NC1=O ZINC000408996369 560662706 /nfs/dbraw/zinc/66/27/06/560662706.db2.gz HUDSYIMGLWKNKN-MOSHPQCFSA-N 0 0 424.526 4.949 40 30 HJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(N3CCCCC3)o2)C1=O ZINC000409002078 560663976 /nfs/dbraw/zinc/66/39/76/560663976.db2.gz LYVNSBCRYZXABQ-SDXDJHTJSA-N 0 0 424.522 4.814 40 30 HJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OC)c1 ZINC000409002622 560664159 /nfs/dbraw/zinc/66/41/59/560664159.db2.gz VTPFVSHTUGMSKF-JWGURIENSA-N 0 0 419.477 4.527 40 30 HJEBRN Brc1cccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000409018595 560666128 /nfs/dbraw/zinc/66/61/28/560666128.db2.gz XHTKTAZTFLAJJJ-XQNSMLJCSA-N 0 0 410.315 4.827 40 30 HJEBRN O/N=C/c1cc(Br)cc(Br)c1OCc1cccc(F)c1 ZINC000409042418 560669110 /nfs/dbraw/zinc/66/91/10/560669110.db2.gz MWCICQPRNUOPDS-CNHKJKLMSA-N 0 0 403.045 4.738 40 30 HJEBRN Cc1c(CN=Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1C#N ZINC000409064630 560672086 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CCn1c2ccccc2[nH]c1=NN=Cc1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000408692575 557709379 /nfs/dbraw/zinc/70/93/79/557709379.db2.gz PNPPBYPMDYPCJJ-LPYMAVHISA-N 0 0 405.414 4.582 40 30 HJEBRN CN(C)c1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000408729941 557787185 /nfs/dbraw/zinc/78/71/85/557787185.db2.gz FIPZBKNHKLFJCT-QHCPKHFHSA-N 0 0 413.546 4.566 40 30 HJEBRN CCOc1cc(C=NNc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1 ZINC000408731065 557794696 /nfs/dbraw/zinc/79/46/96/557794696.db2.gz ISOXWMWDHCJEEK-MFKUBSTISA-N 0 0 414.465 4.759 40 30 HJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Cl)OCO4)S2)cc1Cl ZINC000408737962 557800207 /nfs/dbraw/zinc/80/02/07/557800207.db2.gz GMSTUUYEQVUKHE-BNCCVWRVSA-N 0 0 407.278 4.922 40 30 HJEBRN CN(C)c1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1[N+](=O)[O-] ZINC000408735960 557802091 /nfs/dbraw/zinc/80/20/91/557802091.db2.gz YTLDRYAQIPZCGP-GFXGDVFHSA-N 0 0 424.276 4.682 40 30 HJEBRN COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1 ZINC000008821053 557810338 /nfs/dbraw/zinc/81/03/38/557810338.db2.gz QTVYPXNKRUIWAT-XDHOZWIPSA-N 0 0 421.434 4.755 40 30 HJEBRN Cc1cc(N=C2NC(=O)/C(=C/c3ccc(C#N)cc3)S2)cc(C)c1Br ZINC000408752217 557816209 /nfs/dbraw/zinc/81/62/09/557816209.db2.gz CIBOADXEBLDRBB-SXGWCWSVSA-N 0 0 412.312 4.829 40 30 HJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(C)=O ZINC000408752726 557816366 /nfs/dbraw/zinc/81/63/66/557816366.db2.gz JTCYLEFPIYHEFR-WQRHYEAKSA-N 0 0 416.886 4.556 40 30 HJEBRN COc1ccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)cc1 ZINC000013408217 558531968 /nfs/dbraw/zinc/53/19/68/558531968.db2.gz GIOMFQUQLYIVOT-KQWNVCNZSA-N 0 0 413.300 4.921 40 30 HJEBRN CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000016186549 558776081 /nfs/dbraw/zinc/77/60/81/558776081.db2.gz KTEKNOAICZBPES-YBEGLDIGSA-N 0 0 420.307 4.546 40 30 HJEBRN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1O ZINC000016194963 558777814 /nfs/dbraw/zinc/77/78/14/558777814.db2.gz XDPYRNZRTOVMQV-SRZZPIQSSA-N 0 0 415.243 4.759 40 30 HJEBRN CCC1=NN(c2ccccc2)C(=O)/C1=C(\C=N\c1ccc(N(CC)CC)cc1)C(C)=O ZINC000016678280 558799066 /nfs/dbraw/zinc/79/90/66/558799066.db2.gz RACDPVUWSFUFIF-IHPKRRAESA-N 0 0 416.525 4.934 40 30 HJEBRN O=C(N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1)C(Cl)(Cl)Cl ZINC000018190061 558832851 /nfs/dbraw/zinc/83/28/51/558832851.db2.gz WGLNDYWITCIUGN-MJZABRMRSA-N 0 0 420.723 4.935 40 30 HJEBRN CCc1nnc(NC(=O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)s1 ZINC000019523673 558904945 /nfs/dbraw/zinc/90/49/45/558904945.db2.gz LHBJQYYSIYLKKF-UHFFFAOYSA-N 0 0 418.950 4.591 40 30 HJEBRN C[C@@](F)(C(F)(F)CCOC[C@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100500101 559135761 /nfs/dbraw/zinc/13/57/61/559135761.db2.gz VDOYBULRKRMENA-NKWVEPMBSA-N 0 0 416.202 4.624 40 30 HJEBRN CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC ZINC000101034896 559142868 /nfs/dbraw/zinc/14/28/68/559142868.db2.gz YJGHMLJGPSVSLF-UHFFFAOYSA-N 0 0 402.572 4.827 40 30 HJEBRN Cc1ccc(Cl)cc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000101510600 559147178 /nfs/dbraw/zinc/14/71/78/559147178.db2.gz OHIOLJDNUBHFKN-GFCCVEGCSA-N 0 0 415.639 4.782 40 30 HJEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cc(Cl)cc(Cl)c1 ZINC000102408298 559150272 /nfs/dbraw/zinc/15/02/72/559150272.db2.gz VKAATYJZSBOYOZ-JOJWKMGHSA-N 0 0 408.310 4.584 40 30 HJEBRN C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224740685 559256233 /nfs/dbraw/zinc/25/62/33/559256233.db2.gz ZMTPCZKWIRIZDT-UHFFFAOYSA-N 0 0 410.333 4.618 40 30 HJEBRN C=CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)cn1 ZINC000225934287 559272449 /nfs/dbraw/zinc/27/24/49/559272449.db2.gz ULWNOGXFANWTCT-UHFFFAOYSA-N 0 0 404.897 4.975 40 30 HJEBRN CCc1nnc(C2=C([O-])C(=Cc3cc(C)n(-c4ccccc4)c3C)SC2=N)s1 ZINC000136081198 559289290 /nfs/dbraw/zinc/28/92/90/559289290.db2.gz OOHUJHXLEURVRN-NHEOGQCNSA-N 0 0 408.552 4.926 40 30 HJEBRN CCc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000876712 560537331 /nfs/dbraw/zinc/53/73/31/560537331.db2.gz GGDVDDNQBZGVRS-DEOSSOPVSA-N 0 0 416.521 4.864 40 30 HJEBRN CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000876710 560537336 /nfs/dbraw/zinc/53/73/36/560537336.db2.gz GGDVDDNQBZGVRS-XMMPIXPASA-N 0 0 416.521 4.864 40 30 HJEBRN CCc1cccc(C)c1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N ZINC000001355199 560577407 /nfs/dbraw/zinc/57/74/07/560577407.db2.gz IMHYGHMMUVCVCY-UHFFFAOYSA-N 0 0 421.522 4.725 40 30 HJEBRN S=C(NCc1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl ZINC000003315055 560592202 /nfs/dbraw/zinc/59/22/02/560592202.db2.gz ICYYLLIGHJOBQL-CIAFOILYSA-N 0 0 401.948 4.538 40 30 HJEBRN CC(N=Nc1cc(C(F)(F)F)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000004713120 560610844 /nfs/dbraw/zinc/61/08/44/560610844.db2.gz XSTFYYJWAUEJNB-BRJLIKDPSA-N 0 0 401.348 4.907 40 30 HJEBRN CSc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004944114 560616191 /nfs/dbraw/zinc/61/61/91/560616191.db2.gz OWZQPDXHJUMQPV-PEBXRYMYSA-N 0 0 419.550 4.656 40 30 HJEBRN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000004944101 560616194 /nfs/dbraw/zinc/61/61/94/560616194.db2.gz SZSXSJRSDYAIGH-QMHKHESXSA-N 0 0 401.510 4.551 40 30 HJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000004944130 560616245 /nfs/dbraw/zinc/61/62/45/560616245.db2.gz OSVSSNQVKQUWLM-ASSNKEHSSA-N 0 0 407.901 4.588 40 30 HJEBRN O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2c1ccc(Br)cn1 ZINC000004944966 560616873 /nfs/dbraw/zinc/61/68/73/560616873.db2.gz LHEPPDDWYYDKSS-AWEZNQCLSA-N 0 0 415.262 4.511 40 30 HJEBRN COc1ccc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944960 560616903 /nfs/dbraw/zinc/61/69/03/560616903.db2.gz DHULOYCMBDBVIP-FQEVSTJZSA-N 0 0 405.494 4.848 40 30 HJEBRN CCOc1cc(C=NN2CN=NC2=S)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408808809 560643754 /nfs/dbraw/zinc/64/37/54/560643754.db2.gz FRBOZXJVGDNSRP-LSFURLLWSA-N 0 0 423.325 4.734 40 30 HJEBRN O=C(NCc1ccco1)c1c(/N=C\c2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000408844075 560646314 /nfs/dbraw/zinc/64/63/14/560646314.db2.gz GUUFOHDGPVJANC-MXAYSNPKSA-N 0 0 422.506 4.672 40 30 HJEBRN CCN1C(=O)/C(=C\c2ccc(OC(C)C)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408908306 560652753 /nfs/dbraw/zinc/65/27/53/560652753.db2.gz RHNNCTZVLNJOKC-ZSICUCBDSA-N 0 0 424.522 4.884 40 30 HJEBRN COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1Br ZINC000408910161 560653111 /nfs/dbraw/zinc/65/31/11/560653111.db2.gz WOVFHOQVRCTDSA-SMSCYPBYSA-N 0 0 417.328 5.000 40 30 HJEBRN C/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C ZINC000408930057 560655419 /nfs/dbraw/zinc/65/54/19/560655419.db2.gz RLOUPXIYCDJARV-NWJIYFRJSA-N 0 0 416.930 4.768 40 30 HJEBRN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)C(C(=O)OC)=C1C ZINC000409009213 560665187 /nfs/dbraw/zinc/66/51/87/560665187.db2.gz CAOJLSARMRHMIU-AQTBWJFISA-N 0 0 410.901 4.606 40 30 HJEBRN N#CCOc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409031830 560668397 /nfs/dbraw/zinc/66/83/97/560668397.db2.gz BPCYQXKBVVCHQO-MUDSWDHVSA-N 0 0 412.092 4.610 40 30 HJEBRN Fc1ccc(COc2ccccc2C=NN2C(=S)N=NC2c2ccccc2)cc1 ZINC000409055727 560671603 /nfs/dbraw/zinc/67/16/03/560671603.db2.gz AQCQJALNDFUQLK-ZVHZXABRSA-N 0 0 404.470 4.834 40 30 HJEBRN C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000409075252 560672847 /nfs/dbraw/zinc/67/28/47/560672847.db2.gz QEMKZCFRNYOSHM-UHFFFAOYSA-N 0 0 418.489 4.564 40 30 HJEBRN CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1 ZINC000409070249 560673185 /nfs/dbraw/zinc/67/31/85/560673185.db2.gz YKMFEQMVIKSNMT-OUUDUQSLSA-N 0 0 421.566 4.846 40 30 HJEBRN C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC ZINC000409080122 560673812 /nfs/dbraw/zinc/67/38/12/560673812.db2.gz LRBBXOWRMWQUSG-ATVHPVEESA-N 0 0 420.962 4.694 40 30 HJEBRN C#CCOc1c(I)cc(CNc2cccc(C)c2C)cc1OC ZINC000409114792 560680169 /nfs/dbraw/zinc/68/01/69/560680169.db2.gz QIIYEUIHRJFWBB-UHFFFAOYSA-N 0 0 421.278 4.541 40 30 HJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1 ZINC000409177144 560687352 /nfs/dbraw/zinc/68/73/52/560687352.db2.gz BUTKVVHMVXLOSB-DEDYPNTBSA-N 0 0 422.506 4.543 40 30 HJEBRN 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/nfs/dbraw/zinc/70/15/36/560701536.db2.gz BXABUKQCDXYVDH-WZOFUNJYSA-N 0 0 417.874 4.881 40 30 HJEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)cc1 ZINC000409286789 560707010 /nfs/dbraw/zinc/70/70/10/560707010.db2.gz QTHLLTKCXUFYCB-UHFFFAOYSA-N 0 0 409.367 4.670 40 30 HJEBRN CCOc1cc(C=NN2C(=O)CSC2=S)cc(Cl)c1OCc1ccccc1 ZINC000409328432 560709801 /nfs/dbraw/zinc/70/98/01/560709801.db2.gz VDXVXYKJKSMLDI-UFFVCSGVSA-N 0 0 420.943 4.512 40 30 HJEBRN C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000409331502 560710336 /nfs/dbraw/zinc/71/03/36/560710336.db2.gz NLJJGYIBXIFXGR-MOSHPQCFSA-N 0 0 409.532 4.730 40 30 HJEBRN O=C1CSC(=S)N1/N=C/c1cn(Cc2ccc(F)cc2Cl)c2ccccc12 ZINC000409332896 560710555 /nfs/dbraw/zinc/71/05/55/560710555.db2.gz SELBNHQSHSCXAO-GZIVZEMBSA-N 0 0 417.918 4.676 40 30 HJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C)c1C ZINC000409324863 560710729 /nfs/dbraw/zinc/71/07/29/560710729.db2.gz VKCPQZJSKNQSEH-GFCCVEGCSA-N 0 0 415.335 4.510 40 30 HJEBRN 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HJEBRN COc1ccc(C(=O)OCCOc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc1 ZINC000013406632 558531619 /nfs/dbraw/zinc/53/16/19/558531619.db2.gz WPGBXKIPGJISEU-SXGWCWSVSA-N 0 0 402.446 4.827 40 30 HJEBRN O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCCCC1 ZINC000039379110 558684095 /nfs/dbraw/zinc/68/40/95/558684095.db2.gz ANXJJRCBVVILRX-LGUFXXKBSA-N 0 0 405.395 4.755 40 30 HJEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCC3)c(Br)cc1OC(C)=O ZINC000016321803 558786175 /nfs/dbraw/zinc/78/61/75/558786175.db2.gz UZYZRSMBRCWBDM-ZVBGSRNCSA-N 0 0 419.300 4.555 40 30 HJEBRN O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4)cc(Br)c3O)cc2[nH]1 ZINC000016480937 558794070 /nfs/dbraw/zinc/79/40/70/558794070.db2.gz XISHYRJHXLVZKX-FSJBWODESA-N 0 0 422.282 4.666 40 30 HJEBRN C=CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1 ZINC000073635130 558849123 /nfs/dbraw/zinc/84/91/23/558849123.db2.gz BNQRPMQZULBHNW-UHFFFAOYSA-N 0 0 421.259 4.911 40 30 HJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000013842918 558886195 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