smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000059502157 230946270 /nfs/dbraw/zinc/94/62/70/230946270.db2.gz QWAOFIGMFCYPGG-VIZOYTHASA-N -1 0 381.142 3.417 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1F ZINC000408531894 231052704 /nfs/dbraw/zinc/05/27/04/231052704.db2.gz HKVKWKPOWQZTKS-LBPRGKRZSA-N -1 0 393.296 3.446 40 30 GGEBRM Cc1nnc([S-])n(/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1=O ZINC000408814608 231117893 /nfs/dbraw/zinc/11/78/93/231117893.db2.gz GBWACHYGAFPHOA-SRZZPIQSSA-N -1 0 375.457 3.121 40 30 GGEBRM Cc1nnc([S-])n(/N=C/c2ccccc2OCc2cccc(Cl)c2)c1=O ZINC000408815937 231118847 /nfs/dbraw/zinc/11/88/47/231118847.db2.gz JVEYBQLLULYTOE-KEBDBYFISA-N -1 0 386.864 3.350 40 30 GGEBRM Cc1nnc([S-])n(/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)c1=O ZINC000408820689 231119061 /nfs/dbraw/zinc/11/90/61/231119061.db2.gz ZGTJRWIHZKOBSH-LSHDLFTRSA-N -1 0 393.447 3.260 40 30 GGEBRM COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)[O-] ZINC000408911576 231129316 /nfs/dbraw/zinc/12/93/16/231129316.db2.gz OAAXYMHZKJUJNV-LSCVHKIXSA-N -1 0 379.756 3.166 40 30 GGEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740354 231109180 /nfs/dbraw/zinc/10/91/80/231109180.db2.gz FTGKRMHEYWTCDI-IDTCLIEOSA-N -1 0 375.812 3.246 40 30 GGEBRM COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741856 231110960 /nfs/dbraw/zinc/11/09/60/231110960.db2.gz ODUAFXRHGRBRKL-IXJMWADBSA-N -1 0 387.848 3.115 40 30 GGEBRM O=C([O-])COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl ZINC000408750854 231112121 /nfs/dbraw/zinc/11/21/21/231112121.db2.gz SMZCOVOHSHXCGN-DVZOWYKESA-N -1 0 385.163 3.206 40 30 GGEBRM COc1cc(-c2c(C#N)c(N)ncc2-c2ccc(C)cc2)ccc1OCC(=O)[O-] ZINC000408987308 231142186 /nfs/dbraw/zinc/14/21/86/231142186.db2.gz WESBZLXHGJQDEJ-UHFFFAOYSA-N -1 0 389.411 3.480 40 30 GGEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000409161993 231172976 /nfs/dbraw/zinc/17/29/76/231172976.db2.gz YFCRVLDCEABRKF-RQZCQDPDSA-N -1 0 394.408 3.258 40 30 GGEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1=O ZINC000409172876 231174512 /nfs/dbraw/zinc/17/45/12/231174512.db2.gz MIWDJPGEXYIYHE-LZYBPNLTSA-N -1 0 381.369 3.409 40 30 GGEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1 ZINC000409207275 231180543 /nfs/dbraw/zinc/18/05/43/231180543.db2.gz QWSLJCCOOFDWJF-WDZFZDKYSA-N -1 0 375.359 3.420 40 30 GGEBRM CN(C)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3)nc2C(=O)[O-])cc1 ZINC000409198129 529775116 /nfs/dbraw/zinc/77/51/16/529775116.db2.gz XUACAGHQTRJZIR-RAXLEYEMSA-N -1 0 386.411 3.039 40 30 GGEBRM CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408963049 530039653 /nfs/dbraw/zinc/03/96/53/530039653.db2.gz LXGHGHKVPRGJQF-OFVAGRSDSA-N -1 0 399.384 3.263 40 30 GGEBRM CCO[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1=CNc1ccccc1C(=O)[O-] ZINC000005332793 204125781 /nfs/dbraw/zinc/12/57/81/204125781.db2.gz LNTOTRAETBKUDO-CPPNXCSESA-N -1 0 384.344 3.227 40 30 GGEBRM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000006344849 204174158 /nfs/dbraw/zinc/17/41/58/204174158.db2.gz WCNMVAHUCIBRDJ-BKUYFWCQSA-N -1 0 377.282 3.328 40 30 GGEBRM COC(=O)c1c(C#N)c(=O)[n-]c(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1 ZINC000008655367 204283462 /nfs/dbraw/zinc/28/34/62/204283462.db2.gz NMILDCFAABQPMH-UHFFFAOYSA-N -1 0 390.395 3.384 40 30 GGEBRM O=C([O-])[C@]1(c2ccccc2)CCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000013143245 204484636 /nfs/dbraw/zinc/48/46/36/204484636.db2.gz CTMVPQXTZDHTSF-UIMCMNAESA-N -1 0 384.348 3.477 40 30 GGEBRM C[C@]12CC[C@H]3[C@H](CC[C@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000105368896 205654185 /nfs/dbraw/zinc/65/41/85/205654185.db2.gz RONRYQJFHZPPMI-NJBNVPORSA-N -1 0 391.515 3.437 40 30 GGEBRM C[C@]12CC[C@@H]3[C@@H](CC[C@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@]34C)[C@@H]1CC[C@@H]2O ZINC000003984791 205731370 /nfs/dbraw/zinc/73/13/70/205731370.db2.gz RONRYQJFHZPPMI-NLGZADPZSA-N -1 0 391.515 3.437 40 30 GGEBRM Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1F ZINC000004945700 205756959 /nfs/dbraw/zinc/75/69/59/205756959.db2.gz GFAHABYBBHPINH-UHFFFAOYSA-N -1 0 389.433 3.345 40 30 GGEBRM COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1O[C@@H](C)C(=O)[O-] ZINC000409237302 533389853 /nfs/dbraw/zinc/38/98/53/533389853.db2.gz JJURCDDHFNFLKA-NDOMIVQYSA-N -1 0 383.326 3.407 40 30 GGEBRM COc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408740591 533391041 /nfs/dbraw/zinc/39/10/41/533391041.db2.gz HFBDMBNYSOQXCB-IXJMWADBSA-N -1 0 387.848 3.115 40 30 GGEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S1 ZINC000408856119 533393040 /nfs/dbraw/zinc/39/30/40/533393040.db2.gz AXVZFXLGDMJDEY-YVLHZVERSA-N -1 0 398.440 3.359 40 30 GGEBRM N#CC1=C([O-])NC(N2CCN(c3cccc(Cl)c3)CC2)=NC12CCCCCC2 ZINC000010342441 136199393 /nfs/dbraw/zinc/19/93/93/136199393.db2.gz UIFYGCDERRPJPN-SFHVURJKSA-N -1 0 399.926 3.181 40 30 GGEBRM COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409040447 533717480 /nfs/dbraw/zinc/71/74/80/533717480.db2.gz XULYAVLXDHTNED-UHFFFAOYSA-N -1 0 385.372 3.437 40 30 GGEBRM COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(F)cc2)c(C#N)c1=O ZINC000409198401 533930602 /nfs/dbraw/zinc/93/06/02/533930602.db2.gz FPTWTMWDYGKKTF-FLIBITNWSA-N -1 0 391.358 3.120 40 30 GGEBRM COc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\[O-])cc1 ZINC000409377489 534084709 /nfs/dbraw/zinc/08/47/09/534084709.db2.gz IRXONZKPWOMPFE-NVMNQCDNSA-N -1 0 379.210 3.283 40 30 GGEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc3ccccc32)C1=O ZINC000408530236 534129114 /nfs/dbraw/zinc/12/91/14/534129114.db2.gz DOUSKWYJMWIXNM-MRXNPFEDSA-N -1 0 387.395 3.450 40 30 GGEBRM C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])o3)cc2)C1=O ZINC000013546888 518264169 /nfs/dbraw/zinc/26/41/69/518264169.db2.gz YMWNGNUUOILORJ-MHWRWJLKSA-N -1 0 383.381 3.226 40 30 GGEBRM C=CCn1c(COc2ccc(Br)cc2)nnc1S[C@@H](C)C(=O)[O-] ZINC000027517365 519183575 /nfs/dbraw/zinc/18/35/75/519183575.db2.gz YRMSAQOQZJUUMS-JTQLQIEISA-N -1 0 398.282 3.371 40 30 GGEBRM O=C([O-])c1cc(-c2ccc(C=NN3C(=O)CSC3=S)o2)ccc1Cl ZINC000409348225 534541434 /nfs/dbraw/zinc/54/14/34/534541434.db2.gz RPYYODLETDRFFM-FMQZQXMHSA-N -1 0 380.834 3.492 40 30 GGEBRM COc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000006605969 522169992 /nfs/dbraw/zinc/16/99/92/522169992.db2.gz YZQSCVVNYGPVFJ-LLVKDONJSA-N -1 0 396.371 3.095 40 30 GGEBRM Cc1ccc([C@@H]2C(c3ccc(Cl)cc3)C(=O)C(=O)C(=O)N2CC(=O)[O-])cc1 ZINC000020528658 525789468 /nfs/dbraw/zinc/78/94/68/525789468.db2.gz VSCDXUWWODCSCM-QGZVFWFLSA-N -1 0 385.803 3.155 40 30 GGEBRM C/N=C1/S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)N1C ZINC000408930145 526416888 /nfs/dbraw/zinc/41/68/88/526416888.db2.gz SOEPZAKMZGTBPP-QTFLQNGUSA-N -1 0 382.441 3.496 40 30 GGEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408799967 526823169 /nfs/dbraw/zinc/82/31/69/526823169.db2.gz MDLRFKQJHFEVOV-SFQUDFHCSA-N -1 0 392.411 3.235 40 30 GGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000408811567 526834040 /nfs/dbraw/zinc/83/40/40/526834040.db2.gz NYCJQNAOXFZYQP-XMHGGMMESA-N -1 0 392.411 3.317 40 30 GGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(Br)cc2)s1 ZINC000225810840 527014623 /nfs/dbraw/zinc/01/46/23/527014623.db2.gz DHHQHUXFUWPBLS-UHFFFAOYSA-N -1 0 392.325 3.380 40 30 GGEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408880606 527091358 /nfs/dbraw/zinc/09/13/58/527091358.db2.gz FYXBAVLNSCVZJI-PTNGSMBKSA-N -1 0 396.855 3.183 40 30 GGEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000408988792 527091430 /nfs/dbraw/zinc/09/14/30/527091430.db2.gz RPSLPZJDVXVBFG-BOPFTXTBSA-N -1 0 394.814 3.327 40 30 GGEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408812686 527106510 /nfs/dbraw/zinc/10/65/10/527106510.db2.gz SYWMXARSWNODEJ-FOWTUZBSSA-N -1 0 380.787 3.018 40 30 GGEBRM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741195 527221931 /nfs/dbraw/zinc/22/19/31/527221931.db2.gz KLYDBIXYIZOEHN-PPAWOMOGSA-N -1 0 399.859 3.309 40 30 GGEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCC ZINC000409125919 527227576 /nfs/dbraw/zinc/22/75/76/527227576.db2.gz GFERCLWTPRWJSE-XNTDXEJSSA-N -1 0 391.445 3.333 40 30 GGEBRM C=CCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCC(=O)[O-] ZINC000059248811 527229834 /nfs/dbraw/zinc/22/98/34/527229834.db2.gz CYNWNSXJBPUGML-RGVLZGJSSA-N -1 0 385.376 3.241 40 30 GGEBRM C=CCc1cc(/C=N\c2cccc(C(=O)OC)c2)cc(OC)c1OCC(=O)[O-] ZINC000408856995 527230757 /nfs/dbraw/zinc/23/07/57/527230757.db2.gz MLJPLKLLUNTXPG-UUYOSTAYSA-N -1 0 383.400 3.424 40 30 GGEBRM C=CCc1cc(/C=N\NC(=S)Nc2ccccc2)cc(OC)c1OCC(=O)[O-] ZINC000408851169 527230974 /nfs/dbraw/zinc/23/09/74/527230974.db2.gz VWFDWQAQGPJOPG-MTJSOVHGSA-N -1 0 399.472 3.208 40 30 GGEBRM O=C([O-])COc1ccc(Br)cc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000033674256 527617421 /nfs/dbraw/zinc/61/74/21/527617421.db2.gz YTIHAXUFEZCORW-IUXPMGMMSA-N -1 0 394.181 3.267 40 30 GGEBRM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740038 528293685 /nfs/dbraw/zinc/29/36/85/528293685.db2.gz HYJBALPNRIPMBC-SDLXJUDFSA-N -1 0 394.500 3.299 40 30 GGEBRM CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408534509 528485362 /nfs/dbraw/zinc/48/53/62/528485362.db2.gz MFYQGBZFTXLIAR-MRXNPFEDSA-N -1 0 385.807 3.340 40 30 GGEBRM C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000002816673 564190576 /nfs/dbraw/zinc/19/05/76/564190576.db2.gz CMVVTRLOBMKOAJ-KPKJPENVSA-N -1 0 383.809 3.034 40 30 GGEBRM O=S(=O)([N-]/N=C\c1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000017379844 564298008 /nfs/dbraw/zinc/29/80/08/564298008.db2.gz RIGPAAZGVWRVHW-FMQZQXMHSA-N -1 0 395.651 3.370 40 30 GGEBRM CS[C@@H]1C(C(=O)c2ccc(Cl)cc2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716453 564713225 /nfs/dbraw/zinc/71/32/25/564713225.db2.gz MFYJMTBWTKYUSG-GOSISDBHSA-N -1 0 381.881 3.481 40 30 GGEBRM Oc1ccc(Cl)cc1/C=N\NC(=S)N/N=C\c1cc(Cl)ccc1O ZINC000104388445 564954831 /nfs/dbraw/zinc/95/48/31/564954831.db2.gz DJCOGVNAADFKNZ-DZWUWFSDSA-N -1 0 383.260 3.237 40 30 GGEBRM O=C([O-])COc1c(Cl)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Cl ZINC000409103128 565614930 /nfs/dbraw/zinc/61/49/30/565614930.db2.gz AWILJUWMZCNEPE-NGYBGAFCSA-N -1 0 385.163 3.206 40 30 GGEBRM C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1OC ZINC000211543726 565895113 /nfs/dbraw/zinc/89/51/13/565895113.db2.gz YUBFTOIDEDQORP-JYRVWZFOSA-N -1 0 380.809 3.270 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218385040 565899381 /nfs/dbraw/zinc/89/93/81/565899381.db2.gz QRNWOCVUAQFZNO-JFIYKMOQSA-N -1 0 375.833 3.183 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218385117 565899629 /nfs/dbraw/zinc/89/96/29/565899629.db2.gz QRNWOCVUAQFZNO-SOLBZPMBSA-N -1 0 375.833 3.183 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218385292 565899631 /nfs/dbraw/zinc/89/96/31/565899631.db2.gz QRNWOCVUAQFZNO-XYJFISCASA-N -1 0 375.833 3.183 40 30 GGEBRM N#C[C@@]1(C(=O)[O-])[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218546963 565899724 /nfs/dbraw/zinc/89/97/24/565899724.db2.gz FRORVPDHKOKWRN-YQQAZPJKSA-N -1 0 379.796 3.013 40 30 GGEBRM N#C[C@@]1(C(=O)[O-])[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218546787 565899728 /nfs/dbraw/zinc/89/97/28/565899728.db2.gz FRORVPDHKOKWRN-HLLBOEOZSA-N -1 0 379.796 3.013 40 30 GGEBRM N#C[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000242522418 565983909 /nfs/dbraw/zinc/98/39/09/565983909.db2.gz ISBNIDBREBKGJB-INMHGKMJSA-N -1 0 379.796 3.013 40 30 GGEBRM CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]12 ZINC000013671573 570242332 /nfs/dbraw/zinc/24/23/32/570242332.db2.gz CTPOHARTNNSRSR-NOQAJONNSA-N -1 0 398.499 3.286 40 30 investigational GGEBRM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002254382 570252729 /nfs/dbraw/zinc/25/27/29/570252729.db2.gz GBLAHGAVOQZQQV-PDGQHHTCSA-N -1 0 387.370 3.080 40 30 GGEBRM O=C([O-])COc1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001478061 570264166 /nfs/dbraw/zinc/26/41/66/570264166.db2.gz KYEWRHUETZADAF-OCKHKDLRSA-N -1 0 388.836 3.233 40 30 GGEBRM Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1/C=N/c1ccc(NCC(=O)[O-])cc1 ZINC000100929644 570279478 /nfs/dbraw/zinc/27/94/78/570279478.db2.gz QMODDDKWORHBPT-BHGWPJFGSA-N -1 0 399.410 3.208 40 30 GGEBRM C=CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3Cl)cc2C1=O ZINC000008429636 570380563 /nfs/dbraw/zinc/38/05/63/570380563.db2.gz WJMWVEYOMBZBOR-UHFFFAOYSA-N -1 0 384.775 3.073 40 30 GGEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000105368883 570426929 /nfs/dbraw/zinc/42/69/29/570426929.db2.gz RONRYQJFHZPPMI-SOXVNSKWSA-N -1 0 391.515 3.437 40 30 GGEBRM CCOC(=O)c1cc(C#N)c(SCc2cc3c(cc2Cl)OCO3)[n-]c1=O ZINC000016687747 570494763 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ZINC000006606702 526426838 /nfs/dbraw/zinc/42/68/38/526426838.db2.gz QSDRUBKFRWWSJK-CQSZACIVSA-N -1 0 380.429 3.045 40 30 GGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000225872380 526663180 /nfs/dbraw/zinc/66/31/80/526663180.db2.gz KHILZKSNUNZQEJ-UHFFFAOYSA-N -1 0 380.853 3.065 40 30 GGEBRM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000409400129 526835723 /nfs/dbraw/zinc/83/57/23/526835723.db2.gz PAYHPICKRCBDPD-VBKFSLOCSA-N -1 0 399.244 3.475 40 30 GGEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000408800592 527092182 /nfs/dbraw/zinc/09/21/82/527092182.db2.gz PZVZCRYOLYMTDK-NTCAYCPXSA-N -1 0 380.787 3.018 40 30 GGEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408804096 527106315 /nfs/dbraw/zinc/10/63/15/527106315.db2.gz VSGKHGZNVMVSFH-SFQUDFHCSA-N -1 0 394.814 3.327 40 30 GGEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408805063 527124667 /nfs/dbraw/zinc/12/46/67/527124667.db2.gz CXPZZUCZJOGGCT-WYMLVPIESA-N -1 0 380.787 3.018 40 30 GGEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408801740 527124952 /nfs/dbraw/zinc/12/49/52/527124952.db2.gz BHDOBLJSXGRNFT-NTCAYCPXSA-N -1 0 394.814 3.327 40 30 GGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1O ZINC000408847987 527227368 /nfs/dbraw/zinc/22/73/68/527227368.db2.gz OTRWHADIUVZICV-LDADJPATSA-N -1 0 376.412 3.404 40 30 GGEBRM C=CCc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCC ZINC000409321806 527228978 /nfs/dbraw/zinc/22/89/78/527228978.db2.gz UWVNAWPSVYKDIS-HJWRWDBZSA-N -1 0 387.392 3.492 40 30 GGEBRM C=C[C@]1(C)[C@H](C(C)(C)C(=O)[O-])C[C@H](O)[C@]2(C)OC3=C(C[C@H]12)C(=O)C[C@H](C)O3 ZINC000514288250 560035214 /nfs/dbraw/zinc/03/52/14/560035214.db2.gz YEXGHUFFSUBLPG-KDOXWVHGSA-N -1 0 378.465 3.055 40 30 biogenic,in-vitro GGEBRM Cc1n[nH]c(=S)n1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000005410214 564215833 /nfs/dbraw/zinc/21/58/33/564215833.db2.gz GQEPTUZGAMNPEP-YIXHJXPBSA-N -1 0 392.076 3.362 40 30 GGEBRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCO2)cc1C(F)(F)F ZINC000048514311 564541785 /nfs/dbraw/zinc/54/17/85/564541785.db2.gz HEGFUCYDVNOMBS-NSHDSACASA-N -1 0 376.356 3.181 40 30 GGEBRM Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218419470 565899784 /nfs/dbraw/zinc/89/97/84/565899784.db2.gz OJTOXKODBHAJFI-JZXOWHBKSA-N -1 0 375.833 3.183 40 30 GGEBRM N#C[C@]1(C(=O)[O-])[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218546696 565899910 /nfs/dbraw/zinc/89/99/10/565899910.db2.gz FRORVPDHKOKWRN-VYDXJSESSA-N -1 0 379.796 3.013 40 30 GGEBRM O=C([O-])c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4CC3)o2)c1 ZINC000002933256 570318837 /nfs/dbraw/zinc/31/88/37/570318837.db2.gz YWXAEKYBZLFIKF-FMJMANMHSA-N -1 0 390.395 3.176 40 30 GGEBRM CCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1=CNc1ccccc1C(=O)[O-] ZINC000005332797 570434417 /nfs/dbraw/zinc/43/44/17/570434417.db2.gz LNTOTRAETBKUDO-LMICACPXSA-N -1 0 384.344 3.227 40 30 GGEBRM CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000033368636 570449125 /nfs/dbraw/zinc/44/91/25/570449125.db2.gz PEMYQKCCIHCGME-FCIYXJNOSA-N -1 0 390.476 3.042 40 30 GGEBRM CCOc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408759317 570469232 /nfs/dbraw/zinc/46/92/32/570469232.db2.gz CCOLVXBVUACYSR-KKJJZKEWSA-N -1 0 381.457 3.160 40 30 GGEBRM O=C([O-])c1ccc(NN=C2C(=O)N(C3CSC3)c3ccc(Cl)cc32)cc1 ZINC000223738038 570482194 /nfs/dbraw/zinc/48/21/94/570482194.db2.gz OZBLKGUPMONHCB-PGMHBOJBSA-N -1 0 387.848 3.316 40 30 GGEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002947687 570547348 /nfs/dbraw/zinc/54/73/48/570547348.db2.gz KJPBROKPUKJOAZ-ATVHPVEESA-N -1 0 380.787 3.018 40 30 GGEBRM COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)cc1 ZINC000033807114 570646851 /nfs/dbraw/zinc/64/68/51/570646851.db2.gz HBCBESGIZJPHKH-ZSAINHDTSA-N -1 0 398.440 3.439 40 30 GGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc4ncccc4c3)C(=O)[N-]C2=S)cc1 ZINC000408762740 570667694 /nfs/dbraw/zinc/66/76/94/570667694.db2.gz MBRVGQXUVVIYBF-QWUOEIFBSA-N -1 0 388.452 3.310 40 30 GGEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408935082 570686774 /nfs/dbraw/zinc/68/67/74/570686774.db2.gz GLQWNGYFOUARCA-ATVHPVEESA-N -1 0 380.787 3.018 40 30 GGEBRM C=CCOC[C@@H](NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)[O-] ZINC000262965150 570701605 /nfs/dbraw/zinc/70/16/05/570701605.db2.gz JMNWYOQJGDQXNA-CYBMUJFWSA-N -1 0 399.369 3.022 40 30 GGEBRM CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)C(=O)N([O-])C(=O)C[C@H]32)C1 ZINC000008616308 570752830 /nfs/dbraw/zinc/75/28/30/570752830.db2.gz LLUBVGAUALLRPJ-YLMHJTNXSA-N -1 0 375.465 3.235 40 30 GGEBRM CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N([O-])C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616316 570753298 /nfs/dbraw/zinc/75/32/98/570753298.db2.gz LSLMBSPEDYWCBK-GODYTDEESA-N -1 0 377.481 3.315 40 30 GGEBRM Cc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCCC(=O)[O-])cc2)c1 ZINC000012768484 1399058422 /nfs/dbraw/zinc/05/84/22/1399058422.db2.gz NHZAYHYOSFFHOQ-KPKJPENVSA-N -1 0 387.457 3.034 40 30 GGEBRM O=C1/C(=N\[O-])c2cc([N+](=O)[O-])ccc2N1CCOc1ccc2ccccc2c1 ZINC000046084787 1404292824 /nfs/dbraw/zinc/29/28/24/1404292824.db2.gz JPVIMFYKHXXOTR-VZCXRCSSSA-N -1 0 377.356 3.352 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1 ZINC000408530404 231051827 /nfs/dbraw/zinc/05/18/27/231051827.db2.gz FGNJSQXFAQJCEA-CQSZACIVSA-N -1 0 375.306 3.307 40 30 GGEBRM Cn1c2ccccc2[nH]c1=NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000408652925 231091501 /nfs/dbraw/zinc/09/15/01/231091501.db2.gz IPRKKGOKUOYXER-CAOOACKPSA-N -1 0 390.197 3.396 40 30 GGEBRM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccccc3OCC#N)C(=O)[N-]C2=S)c1 ZINC000408820494 231118508 /nfs/dbraw/zinc/11/85/08/231118508.db2.gz YCQCZEVWUHLMGS-SFQUDFHCSA-N -1 0 391.452 3.037 40 30 GGEBRM COc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740871 231109881 /nfs/dbraw/zinc/10/98/81/231109881.db2.gz IUHQMNUAODJJPV-RNDVCUHJSA-N -1 0 387.848 3.115 40 30 GGEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409020181 231147699 /nfs/dbraw/zinc/14/76/99/231147699.db2.gz MMONKLOHVWDWDH-WXUSHSQQSA-N -1 0 384.432 3.134 40 30 GGEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409020899 231148108 /nfs/dbraw/zinc/14/81/08/231148108.db2.gz VKABZGFRNVYSOC-NDOMIVQYSA-N -1 0 383.326 3.407 40 30 GGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000409378741 231197309 /nfs/dbraw/zinc/19/73/09/231197309.db2.gz QZOWKIWBWQSIHO-LDADJPATSA-N -1 0 384.395 3.140 40 30 GGEBRM CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533735 529783399 /nfs/dbraw/zinc/78/33/99/529783399.db2.gz KPJTVRLUYFVTKB-MRXNPFEDSA-N -1 0 384.823 3.008 40 30 GGEBRM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000004712270 209516871 /nfs/dbraw/zinc/51/68/71/209516871.db2.gz QXIFJEDUASMUPP-BKUYFWCQSA-N -1 0 377.282 3.328 40 30 GGEBRM N#Cc1c(SCC(=O)Nc2cccc(F)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000013119401 211696940 /nfs/dbraw/zinc/69/69/40/211696940.db2.gz SCXHSEMHSCHTCR-UHFFFAOYSA-N -1 0 375.406 3.037 40 30 GGEBRM COc1cc(/C=N/[O-])cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000409065023 533483533 /nfs/dbraw/zinc/48/35/33/533483533.db2.gz KIXUANUCNGXTMV-CXUHLZMHSA-N -1 0 386.223 3.034 40 30 GGEBRM COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409033241 533718193 /nfs/dbraw/zinc/71/81/93/533718193.db2.gz OFJMSIZGORARAH-UHFFFAOYSA-N -1 0 384.388 3.010 40 30 GGEBRM COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N/[O-] ZINC000100966040 534173530 /nfs/dbraw/zinc/17/35/30/534173530.db2.gz RKEDCAXAFNXKJJ-GIJQJNRQSA-N -1 0 379.210 3.283 40 30 GGEBRM C/C(=N\c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(O)cc1O ZINC000101670098 518472028 /nfs/dbraw/zinc/47/20/28/518472028.db2.gz KCRZGVZOMQPCHV-YBFXNURJSA-N -1 0 389.458 3.496 40 30 GGEBRM C/N=C1/S/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000101417792 518571524 /nfs/dbraw/zinc/57/15/24/518571524.db2.gz FLFAOQAREDOCMY-QTFLQNGUSA-N -1 0 382.441 3.496 40 30 GGEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000013602035 519013209 /nfs/dbraw/zinc/01/32/09/519013209.db2.gz QBSXRUSQEQGREE-WJDWOHSUSA-N -1 0 384.819 3.375 40 30 GGEBRM C=CCn1c(COc2ccc(Br)cc2)nnc1S[C@H](C)C(=O)[O-] ZINC000027517364 519183024 /nfs/dbraw/zinc/18/30/24/519183024.db2.gz YRMSAQOQZJUUMS-SNVBAGLBSA-N -1 0 398.282 3.371 40 30 GGEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cccc(O)c2)C2=C1CCCC2=O ZINC000409075105 534491896 /nfs/dbraw/zinc/49/18/96/534491896.db2.gz UKUZNEUDRBWXCE-UHFFFAOYSA-N -1 0 381.428 3.280 40 30 GGEBRM CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019287948 520509342 /nfs/dbraw/zinc/50/93/42/520509342.db2.gz AEFBQAZZYUSLKX-QGZVFWFLSA-N -1 0 386.404 3.222 40 30 GGEBRM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000019904174 521239417 /nfs/dbraw/zinc/23/94/17/521239417.db2.gz ONXAVNKQNUAOOX-LJQANCHMSA-N -1 0 395.411 3.138 40 30 GGEBRM COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc([N+](=O)[O-])c1[O-] ZINC000034868168 521939849 /nfs/dbraw/zinc/93/98/49/521939849.db2.gz YXBJOMRSNIEUMZ-AATRIKPKSA-N -1 0 384.388 3.042 40 30 GGEBRM COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c1[O-] ZINC000013424442 522973524 /nfs/dbraw/zinc/97/35/24/522973524.db2.gz QMXAPCRRKBXBND-AUWJEWJLSA-N -1 0 389.364 3.340 40 30 GGEBRM COc1ccc(C([O-])=C(CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000017139543 523777669 /nfs/dbraw/zinc/77/76/69/523777669.db2.gz PCXUKZBEDIBADR-WUQYLLKWSA-N -1 0 386.469 3.354 40 30 GGEBRM Cc1cc(=O)[nH]c(NN=C(N=Nc2ccc(C(=O)[O-])cc2)c2ccccc2)n1 ZINC000100773205 526119416 /nfs/dbraw/zinc/11/94/16/526119416.db2.gz LYGOOYSZLYPAOV-OFVDSQFFSA-N -1 0 376.376 3.334 40 30 GGEBRM C=CCOc1c(/C=C(/Sc2nnc(C)o2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408632097 526822040 /nfs/dbraw/zinc/82/20/40/526822040.db2.gz UWBQVXZYPXDXFF-NTUHNPAUSA-N -1 0 393.377 3.077 40 30 GGEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000408809086 526824163 /nfs/dbraw/zinc/82/41/63/526824163.db2.gz HJEUJUJLUKEKIV-LDADJPATSA-N -1 0 392.411 3.235 40 30 GGEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)c1 ZINC000408939395 526896884 /nfs/dbraw/zinc/89/68/84/526896884.db2.gz SCFHXZPSXMUUMQ-RGEXLXHISA-N -1 0 392.411 3.317 40 30 GGEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1 ZINC000408817354 527093012 /nfs/dbraw/zinc/09/30/12/527093012.db2.gz SZWZOYLJUJSCFV-FOWTUZBSSA-N -1 0 394.814 3.327 40 30 GGEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408819948 527124848 /nfs/dbraw/zinc/12/48/48/527124848.db2.gz ZNZZTPIUQHCLCV-LFIBNONCSA-N -1 0 394.814 3.327 40 30 GGEBRM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741189 527221832 /nfs/dbraw/zinc/22/18/32/527221832.db2.gz KLYDBIXYIZOEHN-CTJICSLTSA-N -1 0 399.859 3.309 40 30 GGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OC ZINC000408779253 527228208 /nfs/dbraw/zinc/22/82/08/527228208.db2.gz 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C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408803902 526823638 /nfs/dbraw/zinc/82/36/38/526823638.db2.gz UOQLJPWAOIYVMI-LDADJPATSA-N -1 0 392.411 3.235 40 30 GGEBRM C=CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000408877507 526823841 /nfs/dbraw/zinc/82/38/41/526823841.db2.gz VMPTZWHCVDCOKU-ATVHPVEESA-N -1 0 394.452 3.091 40 30 GGEBRM C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000409132572 526833771 /nfs/dbraw/zinc/83/37/71/526833771.db2.gz QMNNFWKMPVKZPG-KPKJPENVSA-N -1 0 398.234 3.135 40 30 GGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408807162 526834263 /nfs/dbraw/zinc/83/42/63/526834263.db2.gz GKYJHYXUZKSXNU-GHRIWEEISA-N -1 0 392.411 3.317 40 30 GGEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O ZINC000408802656 526892022 /nfs/dbraw/zinc/89/20/22/526892022.db2.gz ZYHRPQCBUUUIRP-LFIBNONCSA-N -1 0 398.802 3.277 40 30 GGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)s1 ZINC000225387810 527014345 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376.412 3.404 40 30 GGEBRM C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCC(=O)[O-] ZINC000409077675 527228762 /nfs/dbraw/zinc/22/87/62/527228762.db2.gz FULLHZMZALCQMI-BOPFTXTBSA-N -1 0 393.395 3.232 40 30 GGEBRM C=C[C@H](C)N1C(=O)S/C(=C\c2cccc(OC)c2O[C@@H](C)C(=O)[O-])C1=O ZINC000409241061 527553553 /nfs/dbraw/zinc/55/35/53/527553553.db2.gz NCPSQPWLNGPYRC-DPEZACMMSA-N -1 0 377.418 3.158 40 30 GGEBRM CCOc1cc(C=Cc2[n-]c(=O)c(C#N)c(COC)c2[N+](=O)[O-])ccc1OC ZINC000409196445 528194718 /nfs/dbraw/zinc/19/47/18/528194718.db2.gz VPKYVNDJAVUAJZ-FNORWQNLSA-N -1 0 385.376 3.291 40 30 GGEBRM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)[O-] ZINC000409074185 528200266 /nfs/dbraw/zinc/20/02/66/528200266.db2.gz KWQLDQWKLKWTNN-GZIVZEMBSA-N -1 0 383.326 3.409 40 30 GGEBRM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740035 528293489 /nfs/dbraw/zinc/29/34/89/528293489.db2.gz HYJBALPNRIPMBC-OVBDPADQSA-N -1 0 394.500 3.299 40 30 GGEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O 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CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)[O-] ZINC000005511675 570619008 /nfs/dbraw/zinc/61/90/08/570619008.db2.gz GANOYTKYYNESKL-GZTJUZNOSA-N -1 0 398.440 3.440 40 30 GGEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059366695 570655609 /nfs/dbraw/zinc/65/56/09/570655609.db2.gz NEKDFUZVQKRRTR-VCHYOVAHSA-N -1 0 382.336 3.149 40 30 GGEBRM COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475393 570657886 /nfs/dbraw/zinc/65/78/86/570657886.db2.gz UCFFHQHCPQAVLD-ZVEOTGLXSA-N -1 0 397.456 3.317 40 30 GGEBRM COC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020060648 570940752 /nfs/dbraw/zinc/94/07/52/570940752.db2.gz BSFSSYRPEVKOCG-LPYMAVHISA-N -1 0 395.440 3.420 40 30 GGEBRM O=C1/C(=N\[O-])c2cc([N+](=O)[O-])ccc2N1CCCOc1ccccc1Cl ZINC000046084782 1404293347 /nfs/dbraw/zinc/29/33/47/1404293347.db2.gz DNWQUSIYXHOJJF-MNDPQUGUSA-N -1 0 375.768 3.242 40 30 GGEBRM N#Cc1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1 ZINC000107592404 1411390432 /nfs/dbraw/zinc/39/04/32/1411390432.db2.gz YODAFPJFGVTCMW-LICLKQGHSA-N -1 0 387.351 3.073 40 30 GGEBRM COc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1O ZINC000104709351 231016064 /nfs/dbraw/zinc/01/60/64/231016064.db2.gz GPCOMKCPVNPELV-CIAFOILYSA-N -1 0 383.429 3.347 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537813 231055083 /nfs/dbraw/zinc/05/50/83/231055083.db2.gz XJYLCVLMDKMRTO-CEABSUDRSA-N -1 0 389.333 3.175 40 30 GGEBRM O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1 ZINC000408850641 231121946 /nfs/dbraw/zinc/12/19/46/231121946.db2.gz PZZXMPLQSUNOOE-RQZCQDPDSA-N -1 0 396.197 3.243 40 30 GGEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740353 231109381 /nfs/dbraw/zinc/10/93/81/231109381.db2.gz FTGKRMHEYWTCDI-AHURVMIPSA-N -1 0 375.812 3.246 40 30 GGEBRM O=C([O-])COc1ccc(Br)cc1C=C1C(=O)c2ccccc2C1=O ZINC000408915819 231130723 /nfs/dbraw/zinc/13/07/23/231130723.db2.gz ZNYKFLKRLONNJR-UHFFFAOYSA-N -1 0 387.185 3.375 40 30 GGEBRM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409130122 231167874 /nfs/dbraw/zinc/16/78/74/231167874.db2.gz IJIJVXAZFXXOSJ-LZYBPNLTSA-N -1 0 381.413 3.087 40 30 GGEBRM O=C([O-])COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1 ZINC000409405110 231201057 /nfs/dbraw/zinc/20/10/57/231201057.db2.gz SRYKAHHGEHWIMH-UHFFFAOYSA-N -1 0 399.406 3.409 40 30 GGEBRM O=C([O-])COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409405856 231201386 /nfs/dbraw/zinc/20/13/86/231201386.db2.gz WEZKLXRADQDTQQ-UHFFFAOYSA-N -1 0 399.406 3.409 40 30 GGEBRM CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533730 529783222 /nfs/dbraw/zinc/78/32/22/529783222.db2.gz KPJTVRLUYFVTKB-INIZCTEOSA-N -1 0 384.823 3.008 40 30 GGEBRM O=C([O-])c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)cc1 ZINC000005015195 204102223 /nfs/dbraw/zinc/10/22/23/204102223.db2.gz RTWHMHDTOXWSFN-MEWYXSECSA-N -1 0 390.395 3.176 40 30 GGEBRM O=C([O-])c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4CC3)o2)cc1 ZINC000005015176 204102235 /nfs/dbraw/zinc/10/22/35/204102235.db2.gz RTWHMHDTOXWSFN-HGGZNEJTSA-N -1 0 390.395 3.176 40 30 GGEBRM O=C([O-])c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)c1 ZINC000005024302 204103263 /nfs/dbraw/zinc/10/32/63/204103263.db2.gz YWXAEKYBZLFIKF-DLJQPYPDSA-N -1 0 390.395 3.176 40 30 GGEBRM COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1 ZINC000409206978 533220632 /nfs/dbraw/zinc/22/06/32/533220632.db2.gz XWIOILRJPGOJQP-WCIBSUBMSA-N -1 0 391.358 3.120 40 30 GGEBRM COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1O[C@H](C)C(=O)[O-] ZINC000409237304 533389436 /nfs/dbraw/zinc/38/94/36/533389436.db2.gz JJURCDDHFNFLKA-WAYGTWCKSA-N -1 0 383.326 3.407 40 30 GGEBRM COc1cccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)c1OCC(=O)[O-] ZINC000408735740 533389869 /nfs/dbraw/zinc/38/98/69/533389869.db2.gz WIRHSGLPXPAPDC-IOMHPIHLSA-N -1 0 390.264 3.300 40 30 GGEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc4ccccc43)C2=O)c1 ZINC000408536095 533574996 /nfs/dbraw/zinc/57/49/96/533574996.db2.gz PRCCIJWRLCXRAA-SFHVURJKSA-N -1 0 387.395 3.450 40 30 GGEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc3ccccc32)C1=O ZINC000408530226 534132347 /nfs/dbraw/zinc/13/23/47/534132347.db2.gz DOUSKWYJMWIXNM-INIZCTEOSA-N -1 0 387.395 3.450 40 30 GGEBRM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000027532025 519002472 /nfs/dbraw/zinc/00/24/72/519002472.db2.gz HVBUBOZATMFPFS-UHFFFAOYSA-N -1 0 395.209 3.002 40 30 GGEBRM CC/N=C1\S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C(=O)N1CC ZINC000059104585 520207107 /nfs/dbraw/zinc/20/71/07/520207107.db2.gz PWQFJQYQIVQNEY-HEOMYIDWSA-N -1 0 398.868 3.124 40 30 GGEBRM O=C([O-])c1cc(/N=C\c2ccc(O)c(I)c2)ccc1O ZINC000408904435 534541333 /nfs/dbraw/zinc/54/13/33/534541333.db2.gz JIVCCQHHHBXCGC-APSNUPSMSA-N -1 0 383.141 3.151 40 30 GGEBRM CCN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006708758 521509969 /nfs/dbraw/zinc/50/99/69/521509969.db2.gz YUBGAOXCNWKCOC-MRXNPFEDSA-N -1 0 397.456 3.047 40 30 GGEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)c1 ZINC000409204448 534568581 /nfs/dbraw/zinc/56/85/81/534568581.db2.gz HPXLIYLHIRYZDV-YFHOEESVSA-N -1 0 375.359 3.420 40 30 GGEBRM Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc([O-])c([N+](=O)[O-])c1)CCCC3 ZINC000408719116 534715582 /nfs/dbraw/zinc/71/55/82/534715582.db2.gz FHLTYUGPLSNZQZ-DJKKODMXSA-N -1 0 384.417 3.141 40 30 GGEBRM COc1ccc(C([O-])=C(CCC(=O)C=Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000017139541 523776553 /nfs/dbraw/zinc/77/65/53/523776553.db2.gz PCXUKZBEDIBADR-NHHWLVAYSA-N -1 0 386.469 3.354 40 30 GGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc(Cl)ccc2C#N)C1=O ZINC000408529923 534821816 /nfs/dbraw/zinc/82/18/16/534821816.db2.gz DKLTVKPJRDDACV-CQSZACIVSA-N -1 0 380.791 3.122 40 30 GGEBRM O=C([O-])c1cccc(-n2cccc2CN=Nc2ncc(F)c(N3CCCC3)n2)c1 ZINC000226094598 526387547 /nfs/dbraw/zinc/38/75/47/526387547.db2.gz WYKJGAHBYGYFIU-FMCGGJTJSA-N -1 0 394.410 3.151 40 30 GGEBRM C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O ZINC000409089426 526406605 /nfs/dbraw/zinc/40/66/05/526406605.db2.gz NOOPRNSTQWALOU-BJMVGYQFSA-N -1 0 385.195 3.285 40 30 GGEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1 ZINC000408885255 526833185 /nfs/dbraw/zinc/83/31/85/526833185.db2.gz YRMQVZZYPOFRHW-JXAWBTAJSA-N -1 0 376.412 3.480 40 30 GGEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(CC)cc2)C1=O ZINC000408801088 526922272 /nfs/dbraw/zinc/92/22/72/526922272.db2.gz SOULNBASIWNBSV-NBVRZTHBSA-N -1 0 376.412 3.480 40 30 GGEBRM C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Cl ZINC000409146946 527087042 /nfs/dbraw/zinc/08/70/42/527087042.db2.gz UCBZAJUGOFMMKB-IZZDOVSWSA-N -1 0 386.212 3.126 40 30 GGEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408802023 527092077 /nfs/dbraw/zinc/09/20/77/527092077.db2.gz YACNXMDNCPBPBJ-LFIBNONCSA-N -1 0 394.814 3.327 40 30 GGEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)c1 ZINC000408940111 527117055 /nfs/dbraw/zinc/11/70/55/527117055.db2.gz UDYJRBXBJWHOJX-VBKFSLOCSA-N -1 0 394.814 3.327 40 30 GGEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000408937701 527117496 /nfs/dbraw/zinc/11/74/96/527117496.db2.gz OESXRHHRXPTXJE-BOPFTXTBSA-N -1 0 380.787 3.018 40 30 GGEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408809857 527124808 /nfs/dbraw/zinc/12/48/08/527124808.db2.gz SICCRKYEJPSKGU-FOWTUZBSSA-N -1 0 380.787 3.018 40 30 GGEBRM C=CCc1cc(/C=N\c2ccccc2C(=O)OC)cc(OC)c1OCC(=O)[O-] ZINC000408857804 527231163 /nfs/dbraw/zinc/23/11/63/527231163.db2.gz MQHDWSNENWDKQH-UUYOSTAYSA-N -1 0 383.400 3.424 40 30 GGEBRM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C)cc2[n-]c1=S ZINC000040111675 527334187 /nfs/dbraw/zinc/33/41/87/527334187.db2.gz XQYZFMWEYPABDP-UHFFFAOYSA-N -1 0 394.500 3.498 40 30 GGEBRM CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3cccs3)c(C#N)c2=O)cc1 ZINC000409195650 528360626 /nfs/dbraw/zinc/36/06/26/528360626.db2.gz JWIGKUOTPRAWNF-MDZDMXLPSA-N -1 0 393.424 3.433 40 30 GGEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)S2)cc1 ZINC000408955749 528484685 /nfs/dbraw/zinc/48/46/85/528484685.db2.gz YYEZJFSUSFXOPF-GZTJUZNOSA-N -1 0 398.440 3.440 40 30 GGEBRM C=CCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=NCCc3ccc(C)cc32)C1 ZINC000049590549 560083453 /nfs/dbraw/zinc/08/34/53/560083453.db2.gz DKLSWYAOZNPMJW-ROUUACIJSA-N -1 0 383.492 3.039 40 30 biogenic,in-vitro GGEBRM NC(=S)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000006276587 564222371 /nfs/dbraw/zinc/22/23/71/564222371.db2.gz BMHLLFAYVAUWLC-REZTVBANSA-N -1 0 395.238 3.469 40 30 GGEBRM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000007985057 564243235 /nfs/dbraw/zinc/24/32/35/564243235.db2.gz TXBCXNHMLMHUHF-NSHDSACASA-N -1 0 379.781 3.046 40 30 GGEBRM O=C1/C(=C/c2ccco2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000016669835 564295160 /nfs/dbraw/zinc/29/51/60/564295160.db2.gz VCJMXDFHKLFCBM-QBZWNVLOSA-N -1 0 375.387 3.129 40 30 GGEBRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 ZINC000048409912 564539526 /nfs/dbraw/zinc/53/95/26/564539526.db2.gz VYULMYVKNSYAIS-UHFFFAOYSA-N -1 0 378.837 3.160 40 30 GGEBRM CS[C@H]1C(C(=O)c2ccc(Cl)cc2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716454 564713069 /nfs/dbraw/zinc/71/30/69/564713069.db2.gz MFYJMTBWTKYUSG-SFHVURJKSA-N -1 0 381.881 3.481 40 30 GGEBRM CC(=O)C(C(=O)NCc1cccc(C(F)(F)F)c1)=C1SC(C(=O)[O-])S1 ZINC000062716072 564713415 /nfs/dbraw/zinc/71/34/15/564713415.db2.gz LBLIKDKIEHKFRD-UHFFFAOYSA-N -1 0 391.392 3.013 40 30 GGEBRM CC(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)=C1SC(C(=O)[O-])S1 ZINC000062716062 564713485 /nfs/dbraw/zinc/71/34/85/564713485.db2.gz KRWKWMIIIBNOJW-UHFFFAOYSA-N -1 0 377.365 3.335 40 30 GGEBRM N#C[C@@]1(C(=O)[O-])[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218539744 565899543 /nfs/dbraw/zinc/89/95/43/565899543.db2.gz ISBNIDBREBKGJB-YQQAZPJKSA-N -1 0 379.796 3.013 40 30 GGEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218546883 565899823 /nfs/dbraw/zinc/89/98/23/565899823.db2.gz FRORVPDHKOKWRN-ZOBUZTSGSA-N -1 0 379.796 3.013 40 30 GGEBRM Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218419251 565899933 /nfs/dbraw/zinc/89/99/33/565899933.db2.gz OJTOXKODBHAJFI-RYRKJORJSA-N -1 0 375.833 3.183 40 30 GGEBRM C=CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000223842736 565909717 /nfs/dbraw/zinc/90/97/17/565909717.db2.gz FZHZGNOPFPKCIA-UHFFFAOYSA-N -1 0 381.837 3.492 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000242648314 565983568 /nfs/dbraw/zinc/98/35/68/565983568.db2.gz QRNWOCVUAQFZNO-NUJGCVRESA-N -1 0 375.833 3.183 40 30 GGEBRM Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000252515902 566115338 /nfs/dbraw/zinc/11/53/38/566115338.db2.gz OJTOXKODBHAJFI-JFIYKMOQSA-N -1 0 375.833 3.183 40 30 GGEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252514993 566116292 /nfs/dbraw/zinc/11/62/92/566116292.db2.gz FRORVPDHKOKWRN-UXLLHSPISA-N -1 0 379.796 3.013 40 30 GGEBRM O=C(N=S(=O)([O-])c1coc2cc(F)ccc2c1=O)Nc1ccc(Cl)cc1 ZINC000001643611 570266371 /nfs/dbraw/zinc/26/63/71/570266371.db2.gz FITFMRVFIOBJNY-UHFFFAOYSA-N -1 0 396.783 3.300 40 30 GGEBRM O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000022911964 570333665 /nfs/dbraw/zinc/33/36/65/570333665.db2.gz IENXPWLDDAEWSQ-UHFFFAOYSA-N -1 0 384.442 3.017 40 30 in-vitro GGEBRM CCN1CCN(c2ccc(C(=O)/C=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2F)CC1 ZINC000016389391 570378930 /nfs/dbraw/zinc/37/89/30/570378930.db2.gz HDAXMJJPJPYLPN-XVNBXDOJSA-N -1 0 399.422 3.478 40 30 GGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3O)C(=O)[N-]C2=S)cc1 ZINC000408758491 570453472 /nfs/dbraw/zinc/45/34/72/570453472.db2.gz KZZPWDIYNXGJPN-PCQWDSEFSA-N -1 0 387.848 3.120 40 30 GGEBRM O=C([O-])c1cc(NN=Cc2ccc(SCCO)c([N+](=O)[O-])c2)ccc1Cl ZINC000032124892 570509480 /nfs/dbraw/zinc/50/94/80/570509480.db2.gz XVIAOUXBSHSQNV-NVMNQCDNSA-N -1 0 395.824 3.477 40 30 GGEBRM COc1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475394 570657869 /nfs/dbraw/zinc/65/78/69/570657869.db2.gz UCFFHQHCPQAVLD-RTLPLECASA-N -1 0 397.456 3.317 40 30 GGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc4ncccc4c3)C(=O)[N-]C2=S)cc1 ZINC000408762729 570667725 /nfs/dbraw/zinc/66/77/25/570667725.db2.gz MBRVGQXUVVIYBF-NSTHGIQOSA-N -1 0 388.452 3.310 40 30 GGEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)c1 ZINC000408934169 570686737 /nfs/dbraw/zinc/68/67/37/570686737.db2.gz CRZRKJSTJYOAKM-BOPFTXTBSA-N -1 0 394.814 3.327 40 30 GGEBRM C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C1=O ZINC000409011876 570693594 /nfs/dbraw/zinc/69/35/94/570693594.db2.gz OTJJCABDOORBGF-DNNIXFFWSA-N -1 0 377.418 3.158 40 30 GGEBRM C/C=C1/Oc2c(ccc([O-])c2[C@H](C)N2CCN(C(=O)OC(C)(C)C)CC2)C1=O ZINC000256053729 570758250 /nfs/dbraw/zinc/75/82/50/570758250.db2.gz SPHWLYHLEHNECR-UDRREKMYSA-N -1 0 388.464 3.485 40 30 GGEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN(C)C(=S)NCc1ccccc1 ZINC000003039689 1398326085 /nfs/dbraw/zinc/32/60/85/1398326085.db2.gz NZSDNYYMCMRPJD-HYARGMPZSA-N -1 0 379.489 3.227 40 30 GGEBRM O=C([O-])[C@@]1(c2ccccc2)CCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000013143244 1399074343 /nfs/dbraw/zinc/07/43/43/1399074343.db2.gz CTMVPQXTZDHTSF-DYGKOUCMSA-N -1 0 384.348 3.477 40 30 GGEBRM O=S(=O)([O-])c1c(N=Nc2c(O)ccc3ccccc32)ccc2ccccc21 ZINC000136699399 1417339965 /nfs/dbraw/zinc/33/99/65/1417339965.db2.gz CHHFZTOBKUTDDK-ZBJSNUHESA-N -1 0 378.409 3.499 40 30 GGEBRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000242677067 1433447141 /nfs/dbraw/zinc/44/71/41/1433447141.db2.gz SXPRGNDNAPWAEL-ZHALLVOQSA-N -1 0 389.860 3.437 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1 ZINC000408530401 231051898 /nfs/dbraw/zinc/05/18/98/231051898.db2.gz FGNJSQXFAQJCEA-AWEZNQCLSA-N -1 0 375.306 3.307 40 30 GGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)ccc3C#N)C2=O)c1 ZINC000408533142 231052467 /nfs/dbraw/zinc/05/24/67/231052467.db2.gz JLAYIPQCMUFLFS-OAHLLOKOSA-N -1 0 380.791 3.122 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408534168 231052948 /nfs/dbraw/zinc/05/29/48/231052948.db2.gz LOVLSBYBNKUZFJ-CQSZACIVSA-N -1 0 393.296 3.446 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537815 231055049 /nfs/dbraw/zinc/05/50/49/231055049.db2.gz XJYLCVLMDKMRTO-FCBDRWCKSA-N -1 0 389.333 3.175 40 30 GGEBRM O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000408912401 231129628 /nfs/dbraw/zinc/12/96/28/231129628.db2.gz QQDJXVVRBCXXAV-CHHVJCJISA-N -1 0 381.142 3.417 40 30 GGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)cc1C ZINC000408845184 231120834 /nfs/dbraw/zinc/12/08/34/231120834.db2.gz LMRBPGDSBZMFFV-XDHOZWIPSA-N -1 0 398.422 3.448 40 30 GGEBRM CSc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000408752304 231111947 /nfs/dbraw/zinc/11/19/47/231111947.db2.gz 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COc1cccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(F)cc3)nc2C(=O)[O-])c1 ZINC000409203837 231178904 /nfs/dbraw/zinc/17/89/04/231178904.db2.gz ZUKPUQXCKPDFIN-YHYXMXQVSA-N -1 0 391.358 3.120 40 30 GGEBRM COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3C)nc2C(=O)[O-])cc1 ZINC000409202430 231179400 /nfs/dbraw/zinc/17/94/00/231179400.db2.gz SCXCPFDQPUSJPK-XFXZXTDPSA-N -1 0 387.395 3.290 40 30 GGEBRM Cc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(F)cc3)nc2C(=O)[O-])cc1 ZINC000409205903 231180569 /nfs/dbraw/zinc/18/05/69/231180569.db2.gz QQKQCDJQJOWKLW-WDZFZDKYSA-N -1 0 375.359 3.420 40 30 GGEBRM O=C([O-])c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1Cl ZINC000409339456 231191424 /nfs/dbraw/zinc/19/14/24/231191424.db2.gz IIKHLVVXWQDXHY-UBKPWBPPSA-N -1 0 380.834 3.492 40 30 GGEBRM CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409064610 530046675 /nfs/dbraw/zinc/04/66/75/530046675.db2.gz IADMLAXOXBNNHL-UHFFFAOYSA-N -1 0 381.428 3.193 40 30 GGEBRM CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CCCC2=O ZINC000409075616 530046743 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C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c1 ZINC000408937354 570687492 /nfs/dbraw/zinc/68/74/92/570687492.db2.gz ODNSHWKSMICOOR-QINSGFPZSA-N -1 0 380.787 3.018 40 30 GGEBRM CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N([O-])C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616314 570753339 /nfs/dbraw/zinc/75/33/39/570753339.db2.gz LSLMBSPEDYWCBK-RDMGKRHOSA-N -1 0 377.481 3.315 40 30 GGEBRM COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCC(=O)[O-] ZINC000016915408 570917278 /nfs/dbraw/zinc/91/72/78/570917278.db2.gz URLASOHMRNOFRQ-MHWRWJLKSA-N -1 0 384.413 3.050 40 30 GGEBRM CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218497016 570918073 /nfs/dbraw/zinc/91/80/73/570918073.db2.gz SXPRGNDNAPWAEL-SCTDSRPQSA-N -1 0 389.860 3.437 40 30 GGEBRM COc1ccc2c(CC(=O)OCC([O-])=C(C#N)c3nc(C)cs3)coc2c1 ZINC000007777942 571035844 /nfs/dbraw/zinc/03/58/44/571035844.db2.gz KTIUMVDZNZSXKC-OAHLLOKOSA-N -1 0 384.413 3.169 40 30 GGEBRM Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c(F)c1 ZINC000013119394 1399074371 /nfs/dbraw/zinc/07/43/71/1399074371.db2.gz ARCJREXDSBHEON-UHFFFAOYSA-N -1 0 389.433 3.345 40 30 GGEBRM CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21 ZINC000027642591 1400070425 /nfs/dbraw/zinc/07/04/25/1400070425.db2.gz CTPOHARTNNSRSR-HVRWRITNSA-N -1 0 398.499 3.286 40 30 in-vitro GGEBRM CCOc1cc(/C=C2/S/C(=N\c3ccccc3C(=O)[O-])NC2=O)ccc1O ZINC000101601676 1410475487 /nfs/dbraw/zinc/47/54/87/1410475487.db2.gz TYNGCJXASWHBPX-MHWRWJLKSA-N -1 0 384.413 3.381 40 30 GGEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000107728407 1411402822 /nfs/dbraw/zinc/40/28/22/1411402822.db2.gz CKZPLFRNMVENJR-XMHGGMMESA-N -1 0 390.464 3.092 40 30 GGEBRM COc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1Cn1nc(C)cc1C ZINC000227173041 1433369535 /nfs/dbraw/zinc/36/95/35/1433369535.db2.gz YLNDVCXHOCWAQX-FNORWQNLSA-N -1 0 394.427 3.420 40 30 GGEBRM CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000242677070 1433447121 /nfs/dbraw/zinc/44/71/21/1433447121.db2.gz SXPRGNDNAPWAEL-ZIFCJYIRSA-N -1 0 389.860 3.437 40 30 GGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408538180 231055515 /nfs/dbraw/zinc/05/55/15/231055515.db2.gz YYNMKJQHBMARCW-SNVBAGLBSA-N -1 0 393.296 3.446 40 30 GGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)ccc3C#N)C2=O)c1 ZINC000408533139 231052405 /nfs/dbraw/zinc/05/24/05/231052405.db2.gz JLAYIPQCMUFLFS-HNNXBMFYSA-N -1 0 380.791 3.122 40 30 GGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408535788 231053519 /nfs/dbraw/zinc/05/35/19/231053519.db2.gz OVNDRSNAGPOVOH-LBPRGKRZSA-N -1 0 393.296 3.446 40 30 GGEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccc1 ZINC000408537816 231055034 /nfs/dbraw/zinc/05/50/34/231055034.db2.gz XJYLCVLMDKMRTO-QCXKMSLLSA-N -1 0 389.333 3.175 40 30 GGEBRM O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccc(O)c(I)c2)c1 ZINC000408904061 231127451 /nfs/dbraw/zinc/12/74/51/231127451.db2.gz DBKOPCJMLLFWMW-VIZOYTHASA-N -1 0 384.129 3.361 40 30 GGEBRM O=C([O-])COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000408910944 231129115 /nfs/dbraw/zinc/12/91/15/231129115.db2.gz MDCNKWNPIRNVPZ-IUXPMGMMSA-N -1 0 394.181 3.267 40 30 GGEBRM COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408743340 231110337 /nfs/dbraw/zinc/11/03/37/231110337.db2.gz ZZGBUPZSLUOOHZ-RNDVCUHJSA-N -1 0 387.848 3.115 40 30 GGEBRM COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408743337 231110487 /nfs/dbraw/zinc/11/04/87/231110487.db2.gz ZZGBUPZSLUOOHZ-NPNVKNKFSA-N -1 0 387.848 3.115 40 30 GGEBRM COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1[O-] ZINC000409037276 231149064 /nfs/dbraw/zinc/14/90/64/231149064.db2.gz TTXJTVSBRDZWHL-PVOVUMCXSA-N -1 0 379.188 3.023 40 30 GGEBRM N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000409143097 231170964 /nfs/dbraw/zinc/17/09/64/231170964.db2.gz ZAQMNWHAWQUKFV-RQZCQDPDSA-N -1 0 394.408 3.258 40 30 GGEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\NC(=S)Nc2ccccc2)c1 ZINC000409105360 231161277 /nfs/dbraw/zinc/16/12/77/231161277.db2.gz IRNAFAVRRJLREM-PXNMLYILSA-N -1 0 395.238 3.383 40 30 GGEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409173303 231174593 /nfs/dbraw/zinc/17/45/93/231174593.db2.gz IIJJQNPIGHPTEH-LZYBPNLTSA-N -1 0 381.369 3.409 40 30 GGEBRM COc1cccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)cc3)nc2C(=O)[O-])c1 ZINC000409194976 231177492 /nfs/dbraw/zinc/17/74/92/231177492.db2.gz NYGQWNNBMCHEHM-FLIBITNWSA-N -1 0 387.395 3.290 40 30 GGEBRM COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(F)cc3)nc2C(=O)[O-])cc1 ZINC000409198233 231178417 /nfs/dbraw/zinc/17/84/17/231178417.db2.gz AJYCVNJDCOKXEJ-WCIBSUBMSA-N -1 0 391.358 3.120 40 30 GGEBRM COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3cccc(C)c3)nc2C(=O)[O-])cc1 ZINC000409197165 231178525 /nfs/dbraw/zinc/17/85/25/231178525.db2.gz XMNVZNPNNWSMPK-FLIBITNWSA-N -1 0 387.395 3.290 40 30 GGEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(F)cc2)c(C#N)c1=O ZINC000409206066 231180497 /nfs/dbraw/zinc/18/04/97/231180497.db2.gz UXLAIPMDSFOJHU-FLIBITNWSA-N -1 0 375.359 3.420 40 30 GGEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)o1 ZINC000409342438 231192952 /nfs/dbraw/zinc/19/29/52/231192952.db2.gz GEPOMHGLPVNIIT-UHFFFAOYSA-N -1 0 389.367 3.251 40 30 GGEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)o1 ZINC000409346111 231193556 /nfs/dbraw/zinc/19/35/56/231193556.db2.gz LCHMYZBTOUDGSK-UHFFFAOYSA-N -1 0 389.367 3.251 40 30 GGEBRM COC(=O)N=C([N-]C(=O)OC)Nc1ccc(Oc2ccccc2)cc1NC=O ZINC000016953430 210199548 /nfs/dbraw/zinc/19/95/48/210199548.db2.gz UGPNCGUBNMKORD-UHFFFAOYSA-N -1 0 386.364 3.142 40 30 GGEBRM COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)c(OC)c1 ZINC000005372902 209590793 /nfs/dbraw/zinc/59/07/93/209590793.db2.gz LTVNZEDOMJVZLF-SXGWCWSVSA-N -1 0 384.413 3.294 40 30 GGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000005745836 209143171 /nfs/dbraw/zinc/14/31/71/209143171.db2.gz ARQOGOHKRZTDCJ-SFQUDFHCSA-N -1 0 392.411 3.235 40 30 GGEBRM C=CCc1cc(/C=C2\NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000004526095 209137038 /nfs/dbraw/zinc/13/70/38/209137038.db2.gz JZPFALPIXJHRPT-YVLHZVERSA-N -1 0 382.391 3.322 40 30 GGEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409234870 533387200 /nfs/dbraw/zinc/38/72/00/533387200.db2.gz NMWLHAIYYZJXBI-IEMQHYRPSA-N -1 0 398.440 3.439 40 30 GGEBRM N#CC1=C([O-])NC(N2CCN(c3cccc(Cl)c3)CC2)=NC12CCCCCC2 ZINC000010342442 136199332 /nfs/dbraw/zinc/19/93/32/136199332.db2.gz UIFYGCDERRPJPN-GOSISDBHSA-N -1 0 399.926 3.181 40 30 GGEBRM COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409035727 533717785 /nfs/dbraw/zinc/71/77/85/533717785.db2.gz QNJNOTHCSAFKDN-UHFFFAOYSA-N -1 0 398.415 3.352 40 30 GGEBRM C/C(=C\Cc1cc(C(=O)[O-])cc(CC[C@@H](C)C(=O)/C=C/C(C)(C)O)c1O)CO ZINC000049181259 518437415 /nfs/dbraw/zinc/43/74/15/518437415.db2.gz MQIPJISWCOTCGQ-OJLBGTQHSA-N -1 0 390.476 3.036 40 30 biogenic,in-vitro GGEBRM CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]12 ZINC000058503212 519344294 /nfs/dbraw/zinc/34/42/94/519344294.db2.gz CTPOHARTNNSRSR-XOABDVOSSA-N -1 0 398.499 3.286 40 30 GGEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O ZINC000409074943 534492312 /nfs/dbraw/zinc/49/23/12/534492312.db2.gz OUQCGMDYNOSJAZ-UHFFFAOYSA-N -1 0 381.428 3.280 40 30 GGEBRM CCOc1ccc(NC2=NC(=O)/C(=N\Nc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000102928398 521125620 /nfs/dbraw/zinc/12/56/20/521125620.db2.gz JXRSEKIDGALMSA-CJLVFECKSA-N -1 0 384.417 3.250 40 30 GGEBRM CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000019904172 521267394 /nfs/dbraw/zinc/26/73/94/521267394.db2.gz ONXAVNKQNUAOOX-IBGZPJMESA-N -1 0 395.411 3.138 40 30 GGEBRM CCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)c1OC ZINC000013351352 521314401 /nfs/dbraw/zinc/31/44/01/521314401.db2.gz PIUZIMNRPHZOGE-CSKARUKUSA-N -1 0 386.400 3.462 40 30 GGEBRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(CC#N)cc1 ZINC000029967172 523507395 /nfs/dbraw/zinc/50/73/95/523507395.db2.gz KEIAKCMWMJTXSH-UHFFFAOYSA-N -1 0 381.251 3.325 40 30 GGEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1 ZINC000408529050 534784434 /nfs/dbraw/zinc/78/44/34/534784434.db2.gz BXHUBGDBYNADRS-CQSZACIVSA-N -1 0 386.205 3.051 40 30 GGEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)n1 ZINC000018009309 525696410 /nfs/dbraw/zinc/69/64/10/525696410.db2.gz BWHIFBQQCGSMIK-HYARGMPZSA-N -1 0 395.488 3.402 40 30 GGEBRM C=CCOc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000409343548 526834725 /nfs/dbraw/zinc/83/47/25/526834725.db2.gz DVXBXXURHXIVKB-UTCJRWHESA-N -1 0 394.181 3.294 40 30 GGEBRM O=C1ON=C(c2ccccc2Br)/C1=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000101662391 527099199 /nfs/dbraw/zinc/09/91/99/527099199.db2.gz ICIXPUZIZUSIAU-FLIBITNWSA-N -1 0 389.161 3.407 40 30 GGEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408797717 527124585 /nfs/dbraw/zinc/12/45/85/527124585.db2.gz CQEWGZDDKIBNKF-LFIBNONCSA-N -1 0 380.787 3.018 40 30 GGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000408900133 527227686 /nfs/dbraw/zinc/22/76/86/527227686.db2.gz RRDBJHJESPYLRJ-LFIBNONCSA-N -1 0 382.803 3.441 40 30 GGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000409069815 527228836 /nfs/dbraw/zinc/22/88/36/527228836.db2.gz AKCKCQVODQSMKT-SFQUDFHCSA-N -1 0 392.411 3.099 40 30 GGEBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(C=NNc3ccccc3)cc2)[nH]1 ZINC000005603825 527322655 /nfs/dbraw/zinc/32/26/55/527322655.db2.gz OLWXJEKWSGPKCU-GZKUGWNMSA-N -1 0 377.360 3.412 40 30 GGEBRM CC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742491 527348263 /nfs/dbraw/zinc/34/82/63/527348263.db2.gz RHJNREROMFRKNC-CTJICSLTSA-N -1 0 399.859 3.309 40 30 GGEBRM CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409037103 528256054 /nfs/dbraw/zinc/25/60/54/528256054.db2.gz XLADAIPGIMCWAB-UHFFFAOYSA-N -1 0 398.415 3.400 40 30 GGEBRM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC ZINC000040162369 528359743 /nfs/dbraw/zinc/35/97/43/528359743.db2.gz ZYGWPNKUZSRPQK-UHFFFAOYSA-N -1 0 394.405 3.004 40 30 GGEBRM O=C1/C(=C\c2ccco2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000003211667 564194101 /nfs/dbraw/zinc/19/41/01/564194101.db2.gz VCJMXDFHKLFCBM-ZHSNXSORSA-N -1 0 375.387 3.129 40 30 GGEBRM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000007985060 564243538 /nfs/dbraw/zinc/24/35/38/564243538.db2.gz TXBCXNHMLMHUHF-LLVKDONJSA-N -1 0 379.781 3.046 40 30 GGEBRM CC(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1SC(C(=O)[O-])S1 ZINC000062716055 564713501 /nfs/dbraw/zinc/71/35/01/564713501.db2.gz WDVJGAGNINQZGQ-UHFFFAOYSA-N -1 0 377.365 3.335 40 30 GGEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\NC(=S)Nc2ccccc2)c1[O-] ZINC000083329768 564867916 /nfs/dbraw/zinc/86/79/16/564867916.db2.gz ONPPHTFDTXXBTP-PXNMLYILSA-N -1 0 395.238 3.383 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218382235 565899683 /nfs/dbraw/zinc/89/96/83/565899683.db2.gz QAPGDBRNYPOZDN-XYJFISCASA-N -1 0 375.833 3.183 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218385200 565899782 /nfs/dbraw/zinc/89/97/82/565899782.db2.gz QRNWOCVUAQFZNO-LZLYRXPVSA-N -1 0 375.833 3.183 40 30 GGEBRM N#C[C@]1(C(=O)[O-])[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218539500 565899862 /nfs/dbraw/zinc/89/98/62/565899862.db2.gz ISBNIDBREBKGJB-VYDXJSESSA-N -1 0 379.796 3.013 40 30 GGEBRM C=CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1 ZINC000223842815 565910008 /nfs/dbraw/zinc/91/00/08/565910008.db2.gz IXWIUMVRPBJJTK-UHFFFAOYSA-N -1 0 381.837 3.492 40 30 GGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)s1 ZINC000224940127 565912363 /nfs/dbraw/zinc/91/23/63/565912363.db2.gz MFXUYZFBQNIMEA-UHFFFAOYSA-N -1 0 377.900 3.279 40 30 GGEBRM N#CCc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000224936538 565912646 /nfs/dbraw/zinc/91/26/46/565912646.db2.gz FLJVDRRPTRQQPJ-UHFFFAOYSA-N -1 0 399.255 3.339 40 30 GGEBRM CCOc1cc(Br)c(Br)c(/C=N/[O-])c1OC(C)=O ZINC000226302444 565919616 /nfs/dbraw/zinc/91/96/16/565919616.db2.gz BLLPITFTFMTELO-LHHJGKSTSA-N -1 0 381.020 3.344 40 30 GGEBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000252516089 566115460 /nfs/dbraw/zinc/11/54/60/566115460.db2.gz QAPGDBRNYPOZDN-NUJGCVRESA-N -1 0 375.833 3.183 40 30 GGEBRM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2Cl)nc1-c1ccco1 ZINC000005095258 570416855 /nfs/dbraw/zinc/41/68/55/570416855.db2.gz RSHHLVQKSORMPC-UHFFFAOYSA-N -1 0 386.820 3.286 40 30 GGEBRM CC(=O)Nc1sc(C)c(C)c1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000007987265 570467635 /nfs/dbraw/zinc/46/76/35/570467635.db2.gz XUTWTIAHOLIKRQ-GFCCVEGCSA-N -1 0 391.474 3.122 40 30 GGEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c([O-])cc3O)S2)cc1 ZINC000408761226 570470798 /nfs/dbraw/zinc/47/07/98/570470798.db2.gz 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