smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCNC(=O)C1(N(Cc2ccncc2)C(=O)c2cccnc2)CCCCC1 28953292 CUFWELXDXIOZMS-UHFFFAOYSA-N 378.476 3.124 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O 2356620886 HTVXGFJKRJQQIP-CAPKXUOXSA-N 394.508 3.353 30 1 GGEF COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1 36388587 WEGBVXQARCGOOL-QFBILLFUSA-N 391.427 3.224 30 3 GGEF COc1cc(C)ccc1Oc1ncccc1/C(=N/O)N(C)C1CCN(C)CC1 72184559 LMHVSQZXUDQSTG-ATJXCDBQSA-N 384.480 3.353 30 1 GGEF Cc1cc(CCC(=O)O)ccc1-c1nnn(-c2ccc(OC(C)C)c(C#N)c2)n1 38147459 GBZQYCVJSLHSGD-UHFFFAOYSA-N 391.431 3.314 30 1 GGEF C/N=C1/N[C@H](c2cccc(NC(=O)c3ccc[nH]3)c2)CN1C(=O)OC(C)(C)C 473122356 RQQIPVHLGKFTBI-INIZCTEOSA-N 383.452 3.134 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(N4CCOCC4)cc1)[C@@H](C2)C3=O 587443931 MXXZMXADYVGQJE-WMZHIEFXSA-N 390.439 3.088 30 1 GGEF C[C@H](O)CN[C@@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350597 GIAUTDREOJJTRS-BTYIYWSLSA-N 384.443 3.023 30 1 GGEF C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3cccc(CCCO)c3)([C@@H]2OC)C1(C)C 85546396 CNYVQGODTCVLML-SPHCQZIESA-N 386.532 3.339 30 1 GGEF biogenic,in-vitro CN1C(=O)[C@]2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N 95602519 BHAHIONIGQVZOZ-OAQYLSRUSA-N 376.485 3.482 30 1 GGEF CN[C@H]1CCS(=O)(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587918727 GQEONEUQOYSQQM-KRWDZBQOSA-N 375.877 3.186 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccn1)=CCC[C@@]1(C)O[C@@H]21 1857607844 KHRMKWKXHFOJME-SQSXUPPYSA-N 395.455 3.394 30 1 GGEF COC1=C[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@H](O)/C=C(\C)CO)[C@@H](C)C1=O 1857749716 BISKIPFYEROROF-SLUXLEEQSA-N 392.536 3.465 30 1 GGEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C=C1NC(=O)CNC1=O)OC(C)(C)C=C3 2356421889 YIQGITGRXJJWJG-UHFFFAOYSA-N 391.471 3.403 30 1 GGEF CCOC(=O)[C@H](Cc1ccc(OCCC[C@@H]2CO2)cc1)NC(=O)c1ccccc1 29393710 AAWQVLLVZGKUOR-RTWAWAEBSA-N 397.471 3.149 30 1 GGEF CC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1 22935602 YADOPQJGSLCNDW-HKOYGPOVSA-N 383.536 3.119 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@@H]12 2356661738 NGWQDKKTVTWATK-FCGDIQPGSA-N 390.432 3.076 30 1 GGEF Cc1cc(S(=O)(=O)N(C)C[C@@]2(c3cccc(Cl)n3)CO2)ccc1Cl 34427177 LJDNDBWDAGFFER-INIZCTEOSA-N 387.288 3.243 30 1 GGEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H](NCc2ccc(F)cc2)[C@H](F)C1 49034189 IMKUZWUGEOGWJS-YZJHFVMWSA-N 381.426 3.439 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95866868 VGPMJAQMNIESMC-ARNLJNQMSA-N 399.494 3.045 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CO 587880781 CDXILEKMRCRPAC-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)C[C@@H](O)[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169356107 QSSKWSLARRHYAM-YDRQGXFFSA-N 382.500 3.277 30 1 GGEF C=CCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356864834 WADUILXEQZWZHD-IRLDBZIGSA-N 391.604 3.149 30 1 GGEF C[C@]12CC[C@@H]3[C@H](C[C@@H](O)[C@H]4C/C(=N\OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O 95554269 ZPKNISUANZUGFX-SKTXNJHASA-N 378.557 3.082 30 1 GGEF Nc1ccccc1-n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885551 NVDBLDFWJJBANJ-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF CCO/C=C(\C(=O)C(F)(F)F)[C@@]1(C(F)(F)F)NCCc2c(C)ccnc21 963070113 FDESGXDIVAWZCL-BMGYJQCNSA-N 382.304 3.345 30 1 GGEF CC(=O)NCc1cccc(-c2csc(/N=C(\N)NCCc3ccccc3)n2)c1 13558340 AWRQUFBDDGNQLH-UHFFFAOYSA-N 393.516 3.225 30 1 GGEF COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)cc([N+](=O)[O-])c1O 169688900 UCUBOBUCRAIYPU-HNNXBMFYSA-N 384.368 3.141 30 1 GGEF Cc1ccc([C@H]2C3=C(CCCC3=O)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1 66113689 KHQCRLTZKXMTJI-FPOVZHCZSA-N 375.424 3.441 30 1 GGEF C=C[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222982437 GCPXPVVJPMGBOS-GFJSAUFNSA-N 385.855 3.161 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C#N)c4)ccc31)[C@H]1CC[C@@H](C2)N1 82154281 SRJDLGFCKJGRDS-KBXCAEBGSA-N 377.469 3.232 30 1 GGEF C#C/C=C(\c1ccc(OC)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 6278169 SMGGWTKMRGHWPW-NGYBGAFCSA-N 395.484 3.278 30 1 GGEF CN1C(=O)N(c2ccccc2)[C@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@@H]21 1857757347 SNMUXPCNIPMPFA-FIMHQUCOSA-N 377.473 3.100 30 1 GGEF C=C(c1ccc(C)c(O)c1O)[C@@H](C[C@@H](O)C(C)(C)OC)OC(=O)C(C)=CC 2356434838 GONLGJQVJGQQBZ-IAGOWNOFSA-N 378.465 3.473 30 1 GGEF C[C@H]1CC[C@@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1 72183722 RHOOOFDCTYFPPD-KHKJWKNRSA-N 378.436 3.463 30 1 GGEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@H]3n1cc(-c2ccc(F)cc2)nn1 96934569 YHQDXPBZJIBQFS-OAHLLOKOSA-N 395.777 3.377 30 1 GGEF C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F 253648882 XYDNPTJGIVWGBA-DKLXDERLSA-N 378.484 3.005 30 1 GGEF O=C1C=Cc2ccccc2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12 256312920 NNIJKFZOLFPOEI-UHFFFAOYSA-N 378.409 3.499 30 1 GGEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587880659 WKVAMGFBUKBYLJ-UHFFFAOYSA-N 389.282 3.372 30 1 GGEF C#CCn1c(O)c(/N=N\C(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21 102395916 NVTRRXDBSKXYAG-VRETUQDVSA-N 386.411 3.420 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 169312880 GSTYJRWRSMNLET-QYYLXQLASA-N 382.504 3.100 30 1 GGEF COC(=O)CCCC#CC#C[C@@H](O)CCC/C=C/C#C/C=C/Br 238785213 BFSOELHRHKBEDS-RAKAHWMTSA-N 377.278 3.336 30 1 GGEF O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O 101658861 WWSYEZKLBNFKSQ-HPBCLWJWSA-N 389.289 3.371 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(C)OC(=O)C(C)=CC)[C@H]12 2356524021 NEAIAFLYTVAUET-JZROKVKCSA-N 390.476 3.494 30 1 GGEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C(=O)C[C@H]2C=C(C(=O)O2)[C@H](OCC)C1 2356803377 XAQVNFZBFAPRJC-OGHNNQOOSA-N 388.416 3.034 30 1 GGEF COC1(OC)c2ccccc2C(=O)N(CCCCCC(=O)NO)c2ccccc21 84710214 WSXRRQCJYOSHMG-UHFFFAOYSA-N 398.459 3.207 30 1 GGEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(O)cc4[C@@H]2C3=O)O1 95099551 LHFMQYZGKSJGFH-AHRSYUTCSA-N 380.396 3.400 30 1 GGEF biogenic,in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccncc1 587880249 IGPAOJWPSPYCQQ-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF CNC(=O)c1nnn(Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1C 587906008 OWEOLQWKLNCPJP-UHFFFAOYSA-N 394.862 3.056 30 1 GGEF CCOP(=O)(OCC)[C@@H]1[N@](S(=O)(=O)c2ccc(C)cc2)[C@]1(C#N)CC 1857579963 IDQNOGTVILEIFN-BQFCYCMXSA-N 386.410 3.264 30 1 GGEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860700 REBWGBABQKOFTB-QHCPKHFHSA-N 389.407 3.384 30 3 GGEF COc1ccc2cc(-c3ccc4c(c3)OCO4)n(CCC=O)c(=O)c2c1OC 103278291 ZDAQBJXGVHJBDW-UHFFFAOYSA-N 381.384 3.003 30 1 GGEF COc1ccccc1Cn1c(C)c(C(=O)NCc2ccc(C#N)cc2)sc1=O 61895515 JPJRTQFYMDSPMV-UHFFFAOYSA-N 393.468 3.077 30 3 GGEF Cc1cncc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879601 WARSHOLYIGKLRA-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21 4238438 CKFFCIBFRSPHPE-UHFFFAOYSA-N 394.394 3.431 30 1 GGEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C1CC1 1911576224 CMXVACUOLVZZNK-USDNRNMLSA-N 396.483 3.030 30 1 GGEF Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc(C#N)c3)oc(=O)c12 27519645 AVOPNJYFZROGTB-SYTKJHMZSA-N 393.424 3.046 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)C=C(C)C)[C@@H]1[C@H]2OC(C)=O 238749857 VMCZNYKLNCTKIC-BDNNBPSYSA-N 390.476 3.352 30 1 GGEF N#Cc1cccc(CN2C(=O)N(Cc3ccccc3)S(=O)(=O)n3cccc32)c1 96938783 WPGNWXPAXQPSCI-UHFFFAOYSA-N 392.440 3.095 30 1 GGEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897870 YOQJGGHXHPLBGJ-UHFFFAOYSA-N 381.284 3.125 30 1 GGEF COC1=C/C(=C/NN2CCN(C3c4ccccc4-c4ccccc43)CC2)C=CC1=O 13130218 VIFRLZVAWSTGGV-ISLYRVAYSA-N 399.494 3.432 30 3 GGEF COC1=C(Nc2sc3c(c2C(N)=O)CCCC3)C(=O)c2ccccc2C1=O 1857745988 HWVCCAVYOFINQQ-UHFFFAOYSA-N 382.441 3.075 30 1 GGEF C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@]1(O)CN2CCC1CC2 27707044 FDTPDCGRDPYHTO-VWLOTQADSA-N 394.559 3.024 30 1 GGEF N#Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCCCC2)cc1 64252030 HDTQXGDKHLQISV-OAQYLSRUSA-N 383.517 3.454 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356459702 WOQBUFGEWLXSNN-VGTRDYDMSA-N 376.493 3.044 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C 2356611362 UEYXHFVQQGVQGL-XFVORWGISA-N 376.449 3.058 30 1 GGEF Cc1ccc([C@H]2C3=C(CCCC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 66113692 KHQCRLTZKXMTJI-PZJWPPBQSA-N 375.424 3.441 30 1 GGEF CCCCCCCCCCCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O 43569368 YARKLMAAIHYMGS-VQTJNVASSA-N 390.524 3.479 30 1 GGEF CN1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1 95875370 XOKMPFCSEYGAFJ-WXFUMESZSA-N 378.491 3.080 30 1 GGEF O=C(C1CC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21 95878360 PXMDQLYJPRELIV-YFXJRYMSSA-N 390.458 3.312 30 1 GGEF NC(=S)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896569 OSSKGKBOVHUULH-UHFFFAOYSA-N 377.296 3.338 30 1 GGEF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](C#C[C@@H](O)C3Cc4ccccc4C3)[C@@H]2C1 26154945 NESUQTAFEVGEOI-KGVTZQDTSA-N 394.511 3.354 30 1 GGEF CC1=C[C@@H]2/C=C(\C)CC[C@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 105562984 BVKOTAZOMFVYMH-BONPSBLWSA-N 399.531 3.141 30 1 GGEF CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1 38147634 LTECTMXOGCEIFY-NKFKGCMQSA-N 376.863 3.437 30 1 GGEF NC(N)=Nc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)[nH]n2)cc1 222125183 AQUXIVOARIINPL-UHFFFAOYSA-N 388.353 3.253 30 1 GGEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O 473172824 YTOKTTBRIHJKPM-NDENLUEZSA-N 377.396 3.238 30 1 GGEF O=C(O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893917 JTQDYBHAUDRCEQ-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF C=C1CCN([C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21 13661132 XSXHOOKLMNJVEH-GOSISDBHSA-N 389.448 3.018 30 3 GGEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 104046372 JMLSNNAFGHAIRP-NHFXJNLRSA-N 394.471 3.211 30 3 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@]1(C)O[C@@H]1CCC(=C)[C@H](OC(C)=O)CC[C@]2(C)O 2356542533 VEGIEKPNLCORMR-MGNVCTHBSA-N 392.492 3.225 30 1 GGEF NCCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881767 ALJRLQZNSMWLPR-UHFFFAOYSA-N 376.287 3.074 30 1 GGEF O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccc(F)c(F)c3)CC2)nc1 169307256 ORJMJWOJTHTRBC-BHGWPJFGSA-N 389.402 3.294 30 1 GGEF CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356337893 GRUVGBVSXJLAOU-SRLQQUAWSA-N 390.476 3.043 30 1 GGEF C=CC[C@@H]1C[C@]2(OC)[C@H](C)[C@H](c3ccc(O)c(OC)c3)O[C@@]2(OC)CC1=O 2356349787 OAMMTVKNLCCRSI-PZNSAYCLSA-N 376.449 3.391 30 1 GGEF CCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)ccc1OCCO 6492169 IUANHSPUTHGLKT-FGZHOGPDSA-N 397.471 3.371 30 1 GGEF COc1cc(/C=C/C(O)=C\C(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 212559287 HBIQXNIGKLGXTQ-BNRFKMOQSA-N 386.400 3.263 30 1 GGEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)Nc1ccc(F)cc1 45497711 WMHGCFFXAIDTCJ-UHFFFAOYSA-N 398.341 3.367 30 1 GGEF Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(Br)cc1)C(=O)N2 40918387 FHXUDTSCFAGGQF-UHFFFAOYSA-N 389.278 3.400 30 1 GGEF COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1 143738403 CPBYAEZNUJSDLB-IBGZPJMESA-N 379.412 3.000 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1[N+](=O)[O-] 587889569 NYKAXRPAYNMXAA-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccnc(O)c2c1 587887973 FBIFJZBWNDSYGX-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF CCOC(=O)C1[C@@H]2CC[C@@H]1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 102952783 BWRSURNCUXHFCI-FBOURYKNSA-N 376.369 3.270 30 1 GGEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)C[C@@H]3N4)cc2)cc1 100108307 GBKBADZVBSALHV-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF O=Cc1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878967 ZTXZYNGQFKSIOM-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF CC(C)CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C 1772656920 IOZZKWZMFYYMOE-UHFFFAOYSA-N 391.479 3.283 30 1 GGEF N#Cc1cccc(NC(=O)NCCCN2CCO[C@H](Cc3ccccc3)C2)c1 29395908 KOSHMHIOFCLBRL-OAQYLSRUSA-N 378.476 3.013 30 1 GGEF C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(C)=O)C[C@H]12 2356494596 JBDONQKFZUGHPT-BOQPXBONSA-N 386.444 3.046 30 1 GGEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C(=O)C[C@H]2C=C(C(=O)O2)[C@@H](OCC)C1 2356803376 XAQVNFZBFAPRJC-AHIWAGSCSA-N 388.416 3.034 30 1 GGEF N#Cc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 66251253 PXSUTFZDDIPUEP-UHFFFAOYSA-N 378.505 3.403 30 1 GGEF COc1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1 96906639 OCFYALVTQHAIBC-AAEGSUEWSA-N 393.439 3.356 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)CC[C@H]1C)[C@@H]2OC(C)=O 257532436 RLFYIIYBXGSPOM-IQQNHVEESA-N 392.492 3.432 30 1 GGEF endogenous,in-man O=Cc1c(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587891547 AMKDDHUGTYNVQG-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(=O)O)c(Cl)c1 587887124 BAMPAWACGLKCAU-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1nccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587088947 GKCTZSTWMBDLOH-UHFFFAOYSA-N 393.190 3.049 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(Br)c(C)c3[nH]2)C1=O 587039469 SBUIXOODXUPQCM-LLVKDONJSA-N 380.267 3.426 30 1 GGEF CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)O1 12752552 CYNMYIHOESHEFA-AWEZNQCLSA-N 375.852 3.413 30 3 GGEF N#C[C@@H]1C[C@H]1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203846059 FPOXQQCJBCFJPA-HKUYNNGSSA-N 381.439 3.306 30 1 GGEF CC(=O)O[C@H](C[C@]1(C)[C@@H]2CCC[C@@]3(CO3)[C@]2(C)CC[C@H]1C)/C(=C/CO)CO 103289116 YQIJYESRSWQGTJ-UHWOARQTSA-N 380.525 3.231 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@H]([C@@H]21)[C@]1(C3)C(=O)C[C@@]2(C(C)C)C[C@@H]12 2356555145 KJEFCMKUWNRMAU-UNACQTFGSA-N 382.500 3.443 30 1 GGEF N#Cc1c(N)cc2c(c1N)[C@@H](C(C#N)C#N)c1cc(Br)ccc1O2 473244678 PLVSESYWQPSFDC-HNNXBMFYSA-N 380.205 3.386 30 1 GGEF O=[N+]([O-])c1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)nn1CC(F)(F)F 587091561 GIRFCXSENZLCOV-UHFFFAOYSA-N 383.183 3.453 30 1 GGEF COC(=O)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2n1 587229598 IPSLHRKJYJMOGI-UHFFFAOYSA-N 384.399 3.290 30 1 GGEF COC1=C(OC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587811056 MLYGCZZCUZQQHM-MGNBDDOMSA-N 396.256 3.351 30 1 GGEF CO/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCC[C@H]2C1 113204453 ZFUXGSLLZCHPTL-HKNSOBRKSA-N 399.422 3.091 30 1 GGEF CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 2356430091 FTBAMSZTFXXEOD-VMPYPBIGSA-N 398.499 3.180 30 1 GGEF O=S(=O)(/N=C(/NO)Nc1ccc(Cl)cc1)c1cc(-c2ccsc2)no1 26379032 TTZKJXYMEPTCFH-UHFFFAOYSA-N 398.853 3.192 30 1 GGEF CCN1C[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)[C@@H](NS(=O)(=O)C(C)C)C1 38253129 OXFGNMCLRIFXSJ-YADHBBJMSA-N 397.544 3.341 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c(F)c1N 587892670 XNGRARIZPCMIGR-UHFFFAOYSA-N 384.213 3.146 30 1 GGEF CCCn1ncc(C#Cc2cc(Cl)ccc2OC)c(Br)c1=O 587912412 ODUUKKDPVKKQKR-UHFFFAOYSA-N 381.657 3.478 30 1 GGEF C#CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 1857573069 MEJBUAUHTQTTAH-UHFFFAOYSA-N 381.837 3.170 30 1 GGEF C[C@H]1CC/C(=N\Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 40632481 MFGXELBBSOGAKT-CCLVPQBZSA-N 381.219 3.419 30 1 GGEF C=CC/N=C1\SC(=O)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12 40881061 NTEGTYASGZZUFF-PYCFMQQDSA-N 388.880 3.334 30 1 GGEF CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N/CCCCCC(=O)O 1779849917 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O=C1CSCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 13580064 FLIJILGCMICRSV-CYBMUJFWSA-N 396.237 3.496 30 1 GGEF CC(=O)OCC=C1CC[C@H](O)[C@](C)(CCC[C@H](C)C(=O)C=CC(C)(C)O)OC1 2356738582 VZSXVXIRSOUARL-BUKVSMQUSA-N 396.524 3.109 30 1 GGEF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC#N)c2)C1=O 35269180 ULZNRCLZOZGAEO-OAQYLSRUSA-N 398.413 3.374 30 1 GGEF COc1ccc(Cl)c2c1CCN[C@H]2c1ccc(B2OC(C)(C)C(C)(C)O2)o1 963260074 VXTWSRHIYPYZNI-SFHVURJKSA-N 389.688 3.476 30 1 GGEF CN1C(=O)C[C@@H]2CN[C@@](C#N)(c3cccc(OC(F)(F)F)c3)c3cccc1c32 963025761 MTEMLCBWLCYTKO-BLVKFPJESA-N 387.361 3.406 30 1 GGEF N#Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1 14974001 GTKINJHCSQIPIG-CYBMUJFWSA-N 386.253 3.116 30 1 GGEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21 169333513 INMDWVVNTDJSNE-UHFFFAOYSA-N 379.393 3.048 30 1 GGEF C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 169341077 ZNDLMMWGIFFBCM-MWHRADGFSA-N 399.535 3.494 30 1 GGEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(=O)O)c2cc1OC 169704840 BNDVFDNIYACGRK-UHFFFAOYSA-N 388.383 3.225 30 1 GGEF N#C[C@@H]1C[C@@H]1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203846082 FPOXQQCJBCFJPA-PKOBYXMFSA-N 381.439 3.306 30 1 GGEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 140736781 CVKOJPBBOPIMAL-BJMVGYQFSA-N 379.332 3.039 30 1 GGEF COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1 61943072 HBRZEEZMAVCPRY-FKBYEOEOSA-N 391.471 3.007 30 3 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CCC=C(C)[C@@H]2OC(C)=O 2356770642 CVGWYDBQFQBYKB-SQNFNTIFSA-N 390.476 3.001 30 1 GGEF C=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@@H](C)OC)c3)C=C21 148964877 PIQQUZGHEORYDI-OAHLLOKOSA-N 376.460 3.310 30 1 GGEF N#Cc1ccncc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1 96283274 WPNVDRZHYVBTOF-INJWLFRUSA-N 376.504 3.064 30 1 GGEF CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(OC)cc2)[C@@H]1C#N 95667791 UFEZKVQLSJGZLO-PWRODBHTSA-N 379.460 3.134 30 1 GGEF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 586930333 JWMLLRVUMMZADL-UHFFFAOYSA-N 389.868 3.180 30 1 GGEF COCCOc1cccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c1 200824190 BNQPMYQMZYPJMF-UHFFFAOYSA-N 378.384 3.445 30 1 GGEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC)cc3O2)cc1 1857767373 TYWQDAQEGRZONW-LPHOPBHVSA-N 382.412 3.496 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@H](OC(C)=O)C[C@H]1O 2356426195 ZDDYROFVYQUUSR-QFSSDPKNSA-N 378.509 3.002 30 1 GGEF O=S(=O)(Nc1ncccn1)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 73312203 LMOVSJGBGYBAFP-SRZZPIQSSA-N 388.836 3.387 30 1 GGEF C[C@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@H]2CCCC[C@H]12)C(=O)O 34804276 UGIUMAONBACZQP-UYNHLUSDSA-N 391.464 3.095 30 1 GGEF C[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1 34340443 OCJYJJSGANKJAI-CPFSXVBKSA-N 394.196 3.168 30 1 GGEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085587 UHRJKCVYJMHODO-KRWDZBQOSA-N 383.473 3.448 30 1 GGEF CC(C)(N)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888368 JSTOTBCFGVPIQS-UHFFFAOYSA-N 376.287 3.293 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(O)n1 587917755 SBRXIQWKIGGFKE-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF C#CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587598175 WWGOTNFRXJQODA-GBXCKJPGSA-N 397.386 3.229 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1ccco1 66124363 PQUKXIUPQZYEJG-RBUKOAKNSA-N 379.412 3.362 30 1 GGEF CC(C)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71297132 VDUXYEAIYRCQAF-LIRRHRJNSA-N 380.444 3.164 30 1 GGEF CCCN1C/C(=C\c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1 95560834 RAAXKWOKJWAWFX-GONBZBRSSA-N 381.428 3.271 30 1 GGEF COc1cc(F)ccc1-c1ccccc1/C=N/NCCN1CCC[C@@H](C(=O)O)C1 95598145 KPOKBMCIFRIDRL-NFXIUMSZSA-N 399.466 3.221 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccccn2)c1 587885665 RKRYYEOQMQJFFD-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)c(-c3ccc(O)c(O)c3)c(O)c21 1857637066 ZJKHBYZJVOLBBG-IDUWFGFVSA-N 378.336 3.498 30 1 GGEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)[nH]c3ccccc23)C[C@H](N)[C@@H]1O 66111709 WNQOFXHYLVXRPB-NAYXZEDJSA-N 376.456 3.026 30 1 GGEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H]1O[C@]1(C)CC=CC(C)(C)O 2356682985 CGXAJBTWWMSBAI-QVKFZJNVSA-N 390.432 3.064 30 1 GGEF CS(=O)(=O)c1ccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916718 VDZYHMYWXIXMON-FQEVSTJZSA-N 382.437 3.236 30 1 GGEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c(OCCOC)cccc1-2 95603469 QEHJFYFYFYPFNY-UHFFFAOYSA-N 383.492 3.387 30 1 GGEF C[C@@H]1CCC(=NNc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 253687719 MFGXELBBSOGAKT-MRVPVSSYSA-N 381.219 3.419 30 1 GGEF N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N=c2cncc[nH]2)cc1 473224180 ZSRPGCIXHNUNHE-UHFFFAOYSA-N 386.820 3.017 30 1 GGEF CCOC1=C(OCC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587801396 KZSJUHBFLYINAE-XYZCENFISA-N 384.245 3.185 30 1 GGEF N#Cc1cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1C#N 587150349 SUIBMGCWYKEXRW-AWEZNQCLSA-N 377.354 3.101 30 1 GGEF O=CC(C=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883894 CTHLQHAKCOXYKU-UHFFFAOYSA-N 388.250 3.185 30 1 GGEF COc1ccc(N/C=C2/C(=O)c3ccccc3[C@@]23NCCc2c(C)ccnc23)cn1 963073587 VXGNPVYVFJFZKT-FIYNTEMGSA-N 398.466 3.375 30 1 GGEF CSc1ccc(C/N=C(\O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 4881702 UWYLQMWLCNGHOM-GOSISDBHSA-N 390.530 3.252 30 1 GGEF C/C(=N\N)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807324 XKEMNIJCNUTONK-GMDVJNJBSA-N 379.460 3.143 30 1 GGEF Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)c(Cl)n1 73197405 ARHVERBRASNVPZ-UHFFFAOYSA-N 389.658 3.499 30 1 GGEF CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCCn1ccnc1 96900601 QQNOTTBCPMKFHD-DEDYPNTBSA-N 382.424 3.144 30 1 GGEF CC(C)c1nn(C)c2c1[C@@H](c1cccc(B3OC(C)(C)C(C)(C)O3)c1)NCC2 962922994 XLYYZNZOFFXMDU-HXUWFJFHSA-N 381.329 3.078 30 1 GGEF COC(=O)C1=C(Nc2ccc(OC)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772577200 ZSLAKNCYGKWXPH-YBEGLDIGSA-N 391.383 3.008 30 1 GGEF CCn1c(N)[n+](CC(=O)Nc2ccc(SC(F)F)cc2)c2ccccc21 3301963 MEPFXOYYOORHIH-UHFFFAOYSA-O 377.440 3.484 30 3 GGEF C=CCO[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356844649 NXOWDPQSGSJORW-RTWAWAEBSA-N 390.439 3.300 30 1 GGEF C=CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 146051084 WZFQYQRPZUHUOR-FQEVSTJZSA-N 397.504 3.351 30 1 GGEF C/C=C/[C@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@@H](CO)N(C)C1=O 238733565 ZTPMRDYXXHRMRU-RCRMWURWSA-N 387.520 3.411 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)C1=O 587039020 OEDPKVORQAGZJI-QGZVFWFLSA-N 389.440 3.452 30 1 GGEF COC(=O)C1=C(Nc2ccccc2C)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772581286 XFVMQJXQUHWCFH-YBEGLDIGSA-N 375.384 3.308 30 1 GGEF COc1cc2c(cc1OC)CN(Cc1cc(Cl)cc(/C=N/O)c1O)CC2 1772614266 ONXISTXCRBTHQT-ZVBGSRNCSA-N 376.840 3.429 30 1 GGEF C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1 584641354 WKDBRCUUDXLTIM-NSHDSACASA-N 390.838 3.467 30 1 GGEF N#C[C@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1 2342771 LDZFLUKAAFJUEB-OAHLLOKOSA-N 384.486 3.330 30 3 GGEF N#Cc1ccnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114345940 LHDWVUBCEIVHFK-UHFFFAOYSA-N 395.426 3.351 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)[C@H](C)CC 2356557729 ZIAKXVCANFJVSV-BRYUPENKSA-N 392.492 3.432 30 1 GGEF CC(C)(I)[C@H]1CC2=C(O1)C(=O)c1cccc(O)c1C2=O 49112377 UNMOFBZMOPXICL-SNVBAGLBSA-N 384.169 3.028 30 1 GGEF COc1cc(/C=C\C2=CC(=O)/C(=C/c3cc(O)c(O)c(OC)c3)O2)ccc1O 238769218 BXNWFNIGVKOQSG-CAXVVRINSA-N 382.368 3.358 30 1 GGEF N#Cc1ccccc1CN1C(=O)N(Cc2ccccc2)S(=O)(=O)n2cccc21 96938782 SCFLJYVNNYEDPE-UHFFFAOYSA-N 392.440 3.095 30 1 GGEF O=Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587888572 OVVHHXDGUURFQJ-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)NCCc2c(C)ccnc21 963094444 YAWVQSCQLPZZTL-RUZDIDTESA-N 381.479 3.191 30 1 GGEF O=C1C[C@H](SCCO)[C@@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1 27986097 ZNBFRJCLZIRIND-SKCLQVRLSA-N 378.493 3.310 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@](C)(O)[C@H](OC(C)=O)CCC(C)=CCC[C@@]2(C)O 2356800253 PWGSPFGUUJFZGF-XZAAFUHCSA-N 394.508 3.209 30 1 GGEF C=C(C)[C@@]12CC[C@@H](C)[C@@](CCC3=CCOC3=O)(C(=O)O1)[C@@H]2CCC(=O)OC 14694286 UNZYHCJVLIBLEH-MGTBRSBRSA-N 376.449 3.107 30 1 GGEF biogenic N#Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1 146065306 HVJQNZKHRZZYHJ-UHFFFAOYSA-N 391.818 3.290 30 1 GGEF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]12C 255207063 DOETVHHSMBAUKN-CEKOCYBQSA-N 386.488 3.446 30 1 GGEF N#Cc1nc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2nc1C#N 587137732 IPVICIHFEINLSP-UHFFFAOYSA-N 377.564 3.318 30 1 GGEF COC(=O)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587877199 YCVFGUITARNKTC-UHFFFAOYSA-N 391.254 3.080 30 1 GGEF COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC 587900854 RMFACSPWNJJPOF-UHFFFAOYSA-N 390.735 3.351 30 1 GGEF O=C(O)Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895871 KSUKPFPJVGGIAI-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF CCCN=c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc[nH]1 587884561 MWWGIBYEAYXRDC-UHFFFAOYSA-N 376.287 3.343 30 1 GGEF CC1=C2CCc3cc(C(=O)Oc4ccc(C(N)=O)cc4)ccc3N2CCC1=O 28348828 ADJANSBAFJCXLH-UHFFFAOYSA-N 376.412 3.004 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC3(N)CC3)c(C)c2)cc1 113412111 KXLFVMSIZKGREN-SFHVURJKSA-N 376.500 3.332 30 1 GGEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(SC)c1 2356301165 RPKAWTYZQZHKCV-SCTDSRPQSA-N 388.581 3.358 30 1 GGEF CC[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@H](CC)[C@@H]2[C@H]1C(O)=C1C(=O)N[C@H](C)C1=O 2356516075 KTPOKQIHMGTZDC-CJRVOBHESA-N 375.509 3.148 30 1 GGEF C[C@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356626589 CWDZBHQRTKLAAL-SGLNWQSTSA-N 392.580 3.371 30 1 GGEF C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@H](COCc1ccccc1)C(=O)O 253635663 ZNACXDXLLZVMDM-AYOQOUSVSA-N 387.501 3.122 30 1 GGEF CCOC(=O)c1nc(C)oc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890896 YTGBYBZDVPSJME-UHFFFAOYSA-N 395.242 3.177 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ncc(O)cc1I 587917818 UHVMMXNXTCXTGS-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21 5841340 VDSWAYVUYIUVIN-UHFFFAOYSA-N 384.443 3.276 30 1 GGEF N#Cc1ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c(O)c1 3955004 MMLYUYVMWHQPCZ-UHFFFAOYSA-N 384.189 3.110 30 1 GGEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn(C)c2ccccc12 28871188 CYGPZGPUQYTDIU-YBFXNURJSA-N 386.433 3.050 30 1 GGEF COc1c2c(c(O)c3c(OC)c(C)ccc13)C(=O)C1=CC[C@](C)(O)C[C@@H]1[C@H]2O 13368545 DLWWLZQHBLQMBR-CYYCYGDNSA-N 384.428 3.188 30 1 GGEF biogenic C[C@H](C(=O)O)N1C(=O)/C(=C/C(=O)Nc2ccccc2)S/C1=N\c1ccccc1 72116998 YTSWEJGGKLRSMZ-ZSINOLLTSA-N 395.440 3.245 30 1 GGEF COC(=O)c1ccc(-c2c(C#N)n(O)c3cc(C(F)(F)F)ccc3[n+]2=O)cc1 139328789 DMPMSJCYWFOVIS-UHFFFAOYSA-N 390.297 3.137 30 1 GGEF C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195290541 YTZHJGKIZPAONK-PDAQORPDSA-N 378.501 3.171 30 1 GGEF COC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CC4)C3)nc2)cc1 142360928 KOYHCABPNRURJQ-KRWDZBQOSA-N 390.487 3.154 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)c1cccnc1 95864537 QXQWJCUCIXQIDE-FDFHNCONSA-N 387.414 3.380 30 1 GGEF Cc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)Cc3cccnc3)[C@@H]2CO)cc1 95661850 RSINUFHUWWCRHI-VDKIKQQVSA-N 397.478 3.479 30 1 GGEF COc1ccc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)nc(N)c2C#N)cc1 95586860 QOMQBMRBVJIEGL-UHFFFAOYSA-N 394.456 3.250 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N1CCC1=O 587879537 SPVRVQBFLNSIAZ-UHFFFAOYSA-N 387.266 3.441 30 1 GGEF CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 169723413 UYUVNWVIOKKWNQ-FUHWJXTLSA-N 399.403 3.063 30 1 GGEF N#CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818294 FBJSJDCYJIMOOH-ZDUSSCGKSA-N 384.848 3.094 30 1 GGEF CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N\NC(N)=S)cc3)cc21 27106294 SMLQDCCTDXVYIJ-UUYOSTAYSA-N 383.473 3.133 30 1 GGEF C=C(C)[C@@H]1Oc2cc(OC)c(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O 2356537526 VNPPJKYMEPSMRI-VQTJNVASSA-N 388.416 3.329 30 1 GGEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C[C@H](O)[C@H]2C)[C@@H]1C=O 2356599487 BPOAUUYTDMETDO-IXNMJCBLSA-N 376.493 3.258 30 1 GGEF C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195290528 YTZHJGKIZPAONK-CEFDMXTISA-N 378.501 3.171 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)c1cccnc1 95869432 QXQWJCUCIXQIDE-VSKRKVRLSA-N 387.414 3.380 30 1 GGEF COc1cccc(F)c1-c1ccccc1/C=N/NCCN1CCC[C@H](C(=O)O)C1 95593049 VJUFNSAQVQMYTA-YSGZUTGPSA-N 399.466 3.221 30 1 GGEF CC[C@H](C)[C@H](S)C[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)CC 253633268 IHTWVOPNLZPQFP-AUKGUFSJSA-N 394.581 3.302 30 1 GGEF N=c1[nH]c2ccc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587894324 YWAUFZVOTMGBGU-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF CC(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2C[C@H](O)[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]12C 238779540 FSHUIIVAVDOQGB-BHFBAPGTSA-N 378.509 3.028 30 1 GGEF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnc(C#N)s3)nc2c1 587020430 ATJSYXAEXKRNMM-UHFFFAOYSA-N 377.223 3.497 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1O 587880213 HIXJSWOBDLPFMM-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF COC(=O)[C@@H]1CC(=O)N(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)C1 587907535 MYXUUQHGMKORFM-MRXNPFEDSA-N 383.831 3.274 30 1 GGEF C=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C 169326691 CQFFQKYBSCXZRX-WCVJEAGWSA-N 397.256 3.485 30 1 GGEF N#Cc1cc(Cl)c2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2c1 587127605 ZEEGPERIKSOZRN-UHFFFAOYSA-N 386.742 3.443 30 1 GGEF Cn1ncc2cc(O)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886454 HMPRZERNWDHFJF-UHFFFAOYSA-N 388.254 3.296 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc(C#N)cc1)=C\CC[C@@]1(C)O[C@@H]21 1772644466 SSHPQCSKLJWWJH-RAZIKTDJSA-N 393.439 3.471 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H]2OC(C)=O 13299630 RLFYIIYBXGSPOM-PGYAEUFSSA-N 392.492 3.432 30 1 GGEF in-man COC(=O)CCCC#CC#C[C@@H](O)CCCC=CC#CC=CBr 2356386271 BFSOELHRHKBEDS-SFHVURJKSA-N 377.278 3.336 30 1 GGEF COc1c(O)ccc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c12 27655133 UKOWFHFNIXJHAM-IPQOISQHSA-N 389.411 3.013 30 1 GGEF CN(C)c1ccc(/C=N/Nc2cc(N/N=C/c3ccc(N(C)C)cc3)[nH]n2)cc1 71335025 QLUGCRHYBALEBO-HOFJZWJUSA-N 390.495 3.434 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCCC[C@H]2C(N)=O)c1 587904728 VOBPFRRMMKPPTG-IBGZPJMESA-N 396.874 3.228 30 1 GGEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)o2)c1 100446231 LPQPFPGAFHYYBZ-VZCCSQPZSA-N 385.416 3.055 30 3 GGEF N#Cc1nc(CCCN2CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1 64503469 PQTUVUOTFUHROL-UHFFFAOYSA-N 376.382 3.299 30 1 GGEF CS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73166255 GPCYWIOJCNFMQO-UHFFFAOYSA-N 399.251 3.260 30 1 GGEF C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2C[C@H](OC(=O)C2=C)[C@@](C)(O)CC[C@@H]1OC(C)=O 2356542532 VEGIEKPNLCORMR-LJOUCLAASA-N 392.492 3.225 30 1 GGEF COC(=O)[C@@H](C#N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587903501 HOIMKKHADZPKEQ-INIZCTEOSA-N 384.775 3.437 30 1 GGEF N#Cc1ccc(C(=O)N2CCOC[C@@H](Oc3ccc(C(F)(F)F)cc3)C2)cc1 2356287781 PVVRCKPRVFFFHG-SFHVURJKSA-N 390.361 3.497 30 1 GGEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)N(C)C)cc(C#N)c21 71340562 XXJQWWRKSFEGDW-NRFANRHFSA-N 383.448 3.093 30 1 GGEF COC1=C[C@H](C(=O)NCc2ccccn2)[C@@]2(C)Cc3ccccc3[C@H]2CC1=O 38142281 LYHORZLOYXEBLX-PWHSHALESA-N 376.456 3.163 30 3 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@H]1O 40866228 YRPPVUYTLWMKBK-XUMSXVBISA-N 378.509 3.100 30 1 GGEF COCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82158987 NEDURZBATHYFFJ-UHFFFAOYSA-N 387.443 3.004 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)c4cccnc4)[C@H]3CO)cc2)cc1 95897969 HGIGHZKGHYDAEV-RJGXRXQPSA-N 399.450 3.250 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c[nH]cc(I)c1=N 587917286 GBKGUDWSMISGGL-UHFFFAOYSA-N 384.604 3.161 30 1 GGEF O=C[C@@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518971 RQUDEOLIYXWJIS-XMMPIXPASA-N 391.467 3.462 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(C(=O)O)c1 587877271 BLRSERYTUIQLGS-UHFFFAOYSA-N 392.238 3.416 30 1 GGEF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](C#N)(C4)C3)C1 101371192 CBTVRLOVCKXLPL-LQKOXFQCSA-N 389.496 3.440 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)OC(=O)C(C)=CC)[C@H]12 2356524020 NEAIAFLYTVAUET-FMHACRAZSA-N 390.476 3.494 30 1 GGEF O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c1ccc(O)c2CN1CCCNCC1 95561998 SYXGRVJAKXGVFV-MTJSOVHGSA-N 389.455 3.285 30 1 GGEF CCOC(=O)c1nn(-c2c(Cl)cc(C(=O)O)cc2Cl)c(OCC)c1C#N 587876571 RHOMCYBZTMRMOP-UHFFFAOYSA-N 398.202 3.324 30 1 GGEF C=CCN(C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)OCC 587569107 FBVXEYOWPOTNJQ-QZTJIDSGSA-N 383.400 3.367 30 1 GGEF C[C@H](CNC(=O)N(C)C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 169706480 SMKHDTZAUKIAIW-MRXNPFEDSA-N 378.476 3.182 30 1 GGEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)C(=O)NC1=O 2356631957 UMQMXLLNFXQTIE-UHFFFAOYSA-N 391.471 3.254 30 1 GGEF COc1ccc(/C=N/OC(=O)CN2C[C@H](C)O[C@@H](C)C2)cc1OC1CCCC1 45254241 VFOPPVBXNMBKGL-ZZPFTBFSSA-N 390.480 3.003 30 1 GGEF C#CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21 253947129 NVTRRXDBSKXYAG-IRCQIZBASA-N 386.411 3.420 30 1 GGEF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586973703 QTNUQDYUDMKEDZ-IBGZPJMESA-N 375.457 3.417 30 1 GGEF C#CCN(c1ccc(F)cc1Cl)S(=O)(=O)[C@H]1CCCC=C1C(=O)OCC 1857551570 XAMKPXTVNSWUMO-KRWDZBQOSA-N 399.871 3.291 30 1 GGEF C[C@H](O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1 29407473 SMAOMULRWRKCDR-ZDUSSCGKSA-N 386.469 3.390 30 1 GGEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3CNCCN3)cc2)c1 27200409 FIFIFHHKQXWADB-PKTZIBPZSA-N 390.531 3.357 30 1 GGEF COc1cc2[nH]c(=O)[nH]c2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 28224992 KMRDOZYIDUQFKP-UHFFFAOYSA-N 393.462 3.310 30 1 GGEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587878844 WHAJDKLHWVOCDM-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF CCCn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587879485 QQMNIRPZTCKECV-UHFFFAOYSA-N 379.291 3.201 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2ccnc2c(Cl)n1 587891085 MSLQOJRJEPCMBU-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF C[C@@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O 169368118 UGIUMAONBACZQP-DHEICHNQSA-N 391.464 3.095 30 1 GGEF N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)c1 3956030 NYPJUDRQNLROCS-OAQYLSRUSA-N 378.432 3.311 30 1 GGEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(Br)cc1 103180623 AJOAJGCPGPQIRZ-CAPFRKAQSA-N 377.238 3.125 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356454202 CBAPLTCHHBGQDY-FNGGEKSCSA-N 376.449 3.058 30 1 GGEF CC[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@H](CC)[C@@H]2[C@@H]1C(O)=C1C(=O)N[C@@H](C)C1=O 2356516076 KTPOKQIHMGTZDC-HENKWWBVSA-N 375.509 3.148 30 1 GGEF CN/C(=N\CC[C@@H](c1ccc(F)cc1)c1ccccn1)NCCCc1c[nH]cn1 26174673 YBOAWDIQYFCHGM-FQEVSTJZSA-N 394.498 3.264 30 1 GGEF C=CCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 66100702 JTIVTRSXDXGBTO-UHFFFAOYSA-N 388.427 3.157 30 1 GGEF CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccccc3C)n2)C1 82069626 LGOKUVAIHQGSDW-QGZVFWFLSA-N 380.444 3.459 30 1 GGEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)CO)[C@H]2[C@H](OC(C)=O)C[C@@]1(O)C3 2356331071 VAXDNENIVKCKGW-WROLTSLESA-N 390.520 3.029 30 1 GGEF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCC#N 4055596 WFZSYTYPPTYJOJ-IEBWSBKVSA-N 383.835 3.470 30 1 GGEF CNC1=C(N(C(C)=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O 100437317 GNKWCHIIQXJAPH-UHFFFAOYSA-N 399.244 3.312 30 3 GGEF N#Cc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1 64548551 AZYZTHDPAFRWSK-UHFFFAOYSA-N 397.442 3.472 30 1 GGEF C[C@H](NC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1)c1ccco1 26826963 CCNOUXJFCMJQGC-GCMSVZMUSA-N 387.467 3.233 30 1 GGEF C#CC=C[C@@H]1[C@@H]2[C@H]3C[C@@H]4O[C@](Br)([C@H]2[C@H]4O3)[C@]1(Br)CC 2356652332 XAQWUXTZRKVJKC-YWXYHIHOSA-N 388.099 3.243 30 1 GGEF CN(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CO 587881251 RIWNONFVDHMGOM-UHFFFAOYSA-N 391.298 3.262 30 1 GGEF Cc1ncc(C(=O)O)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881751 ZMWKMYZTOQKNHN-UHFFFAOYSA-N 391.254 3.414 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@@H](O)CO2 587884873 UAWDBFQRYXMFCY-KRWDZBQOSA-N 376.239 3.130 30 1 GGEF N#Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587892642 WWEYZOQLIPPMFJ-UHFFFAOYSA-N 377.202 3.420 30 1 GGEF COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C#N)cc4)C3)c2cc1OC 14956429 GWIPZYBIMCNGCR-MRXNPFEDSA-N 376.416 3.176 30 1 GGEF COC(=O)[C@@H](NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O)C(C)C 103001234 ACJJPCNZGWBWBS-CJNGLKHVSA-N 377.481 3.394 30 1 GGEF CCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl 66167131 XYICMYJYZTVUGH-GZIVZEMBSA-N 378.820 3.016 30 1 GGEF CO[C@@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c2c1nc1ccccc13 13433012 RDUYTERZAINXAH-IBGZPJMESA-N 387.439 3.460 30 1 GGEF biogenic,in-vitro Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)cc1N 587878274 VPMCSWPVFKDRJR-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF CCC=CC(=O)NC[C@@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 2356595896 XBGPDPQTBGUJBN-LJQANCHMSA-N 387.439 3.460 30 1 GGEF COC(=O)[C@]1(c2cccc(OCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO 29135310 RBSUCNUKTNDLBX-REWPJTCUSA-N 391.423 3.355 30 1 GGEF Cc1nc(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1 219311353 BHLVXHBFLZCTGC-RUENVJTFSA-N 398.507 3.257 30 1 GGEF CCCCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O 73129526 ZPDVFQAFZHMWJF-JOCHJYFZSA-N 391.471 3.092 30 1 GGEF Cc1n[nH]c(/C(O)=N/S(C)(=O)=O)c1Cc1cccc(-c2ccc(F)cc2)c1 95555488 ZRDMLZHOLIWTKX-UHFFFAOYSA-N 387.436 3.379 30 1 GGEF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1 95897612 GFCHHJHQHLJENX-ZRBLBEILSA-N 399.450 3.250 30 1 GGEF Cc1nc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1 587881151 HLTLNMXKGKIYKO-UHFFFAOYSA-N 384.650 3.161 30 1 GGEF CN[C@H](C)C(=O)Nc1cc(-c2ccc(OC)nc2)cc(C#Cc2ccccc2)n1 1772625086 SQIFKCAJUJSUEH-MRXNPFEDSA-N 386.455 3.098 30 1 GGEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@H](O)C2)cc1 4847357 KQYQIZYVCBPUQL-BLRPHQBRSA-N 385.416 3.227 30 1 GGEF CN1CCc2cn(C)nc2[C@@]1(c1cccc(C#N)c1)c1cccc(CN2CCC2)c1 963953633 BOFVXMGHNVWWFB-RUZDIDTESA-N 397.526 3.277 30 1 GGEF O=C1CSCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 13580066 FLIJILGCMICRSV-ZDUSSCGKSA-N 396.237 3.496 30 1 GGEF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 169366597 KBDBECGVTNGPEN-FDTBGVKSSA-N 385.548 3.133 30 1 GGEF CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)N(C)C)cc2)cn1 169706432 SZVAUHQEBPFIGV-DLBZAZTESA-N 379.508 3.289 30 1 GGEF COc1ccc(N=C2SCC(c3ccc([N+](=O)[O-])cc3)=NN2CCO)cc1 263591778 DHZMDZXINRITIP-UHFFFAOYSA-N 386.433 3.036 30 3 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nccn2c1 587891067 MAXPLPFNDUQACB-UHFFFAOYSA-N 383.238 3.223 30 1 GGEF C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CC(C)C)c1=O 13776409 MUWGQLKAMQEDNZ-MDZDMXLPSA-N 396.878 3.010 30 1 GGEF COC(=O)[C@]12O[C@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356359273 HJMIYSASFRQAAW-YADHBBJMSA-N 379.412 3.044 30 1 GGEF N#Cc1ccc(Br)cc1Oc1ccccc1C(=O)CC(=O)C(=O)O 28112057 MZRLVTBCNRYOPE-UHFFFAOYSA-N 388.173 3.340 30 1 GGEF CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21 100821279 DYAAPRUNBKMNMF-GASCZTMLSA-N 376.468 3.143 30 1 GGEF CCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1 28710461 KGKXIEIPVOCZPO-UHFFFAOYSA-N 393.421 3.298 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=CC(=CC(C)=O)N4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356583942 NMHIDUZCVVWJOI-UZZNCIHVSA-N 390.483 3.179 30 1 GGEF N#Cc1ccc(N2C(=O)[C@H]3Cc4ccc(N)cc4N3C2=S)cc1C(F)(F)F 1772630682 KUNUSGVTEMSDJB-OAHLLOKOSA-N 388.374 3.222 30 1 GGEF N#Cc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/NC(=N)N)cc3)cc2)cc1 1772620314 FMGUZQIDWIPFRH-CIOBDNPFSA-N 381.443 3.488 30 1 GGEF CC(=O)O[C@@H]1/C=C/[C@@](C)(CCC=C(C)C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O 1772654143 YBWWNLHMCKGQIJ-YGVAGOPISA-N 376.493 3.426 30 1 GGEF Cc1cc2c(cc1Cl)S[C@@H]([C@H](C#N)C(=O)c1ccccc1)NS2(=O)=O 3611278 YDORUSFUMOMLCK-PXAZEXFGSA-N 392.889 3.381 30 1 GGEF C=C(C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@H]2CC[C@H]3O[C@@]3(C)[C@]21C 238764777 GJIDPWBARSOWCZ-PDOGPFKTSA-N 376.449 3.058 30 1 GGEF O=C1Nc2ccc3ncsc3c2[C@H]1/C=N/c1ccc2c(c1)CS(=O)(=O)C2 169685191 CEZKUHAOXFVYTL-ZBJGXZLRSA-N 383.454 3.163 30 1 GGEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCCN(Cc3ccccc3)C1)O2)NO 116483650 GZYLNFIIWXKNGA-YIEPXFBBSA-N 392.455 3.205 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CCC=C(C)[C@H]2OC(C)=O 2356529784 RRXAEZZJPPNOCX-FWXAAJKCSA-N 390.476 3.001 30 1 GGEF C[C@]12[C@H](O)C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356658168 IOESFCJFZOAUMQ-JGPFDPTISA-N 398.499 3.341 30 1 GGEF O=C(NCCC/N=C/c1cc(Br)ccc1O)c1ccccc1O 45351862 JWXHUHQQMXMJRO-YBFXNURJSA-N 377.238 3.099 30 1 GGEF CCCCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84712065 KEKCSTVTNSHXFS-UVTDQMKNSA-N 391.541 3.077 30 1 GGEF COc1cc(/C=C/C2=CC(=O)/C(=C/c3cc(O)c(O)c(OC)c3)O2)ccc1O 238769224 BXNWFNIGVKOQSG-YESCTYCLSA-N 382.368 3.358 30 1 GGEF COc1ccc2c(c1)[C@H]1CN/C(=C\C(=O)c3cccc(Cl)c3)C(=O)N1CC2 96934354 OJSDGAPANBUOMI-ZYNFKGNASA-N 382.847 3.144 30 1 GGEF CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473168846 LOFSKKXVEAIYRR-PXAZEXFGSA-N 396.896 3.205 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2ccccc2)c1C(N)=O 587903261 YQQHPTMLLFGZDM-UHFFFAOYSA-N 379.847 3.401 30 1 GGEF COC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(OC)=CC1=O 587353553 QZVDHTNXTWANID-IFMALSPDSA-N 396.370 3.272 30 1 GGEF CC1(C)OB(c2ccc([C@]3(C)NCCc4nc5ccccn5c43)cc2)OC1(C)C 962988409 NXMFPFCOVPJOLH-QHCPKHFHSA-N 389.308 3.043 30 1 GGEF CC1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2cccc(C#N)c2)CC1 2356687603 UFHMQFLMJUITGH-VWPQPMDRSA-N 395.551 3.122 30 1 GGEF C=CCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21 2356864836 WADUILXEQZWZHD-UNMCSNQZSA-N 391.604 3.149 30 1 GGEF Cn1cc(S(=O)(=O)c2cc(C#N)c3oc4c(c3c2)CNCC4)c2ccccc21 147619686 RGCVLABUYJPAGR-UHFFFAOYSA-N 391.452 3.275 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCOCC1 95897864 HYENLNSJBZOUSL-FSSWDIPSSA-N 394.446 3.098 30 1 GGEF C=CC[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)[C@@H](CC(C)C)C(=O)N1 103265351 SPWCGGLDHUQEQO-WMZOPIPTSA-N 385.439 3.412 30 1 GGEF C=C(C)[C@@H](O)CCC(=C[C@H](CC(C)=CCOC(C)=O)OC(C)=O)COC(C)=O 2356533676 OMBKFHNXWHDAKA-SFTDATJTSA-N 396.480 3.024 30 1 GGEF COc1ccccc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)s1 82065216 JQYDQGHBWLQRIR-HNNXBMFYSA-N 385.489 3.208 30 1 GGEF O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2 96916807 IXNMJGORXMJZOQ-UONOGXRCSA-N 388.588 3.337 30 1 GGEF CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 169723411 UYUVNWVIOKKWNQ-WMZOPIPTSA-N 399.403 3.063 30 1 GGEF COc1cccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c1 27522175 OOULXVFUPPJNIJ-GUOLPTJISA-N 398.440 3.183 30 1 GGEF O=C(CCC1=CCCN(CCCCc2ccc(Br)cc2)C1=O)NO 64527428 VXHSMVAFKLXFKV-UHFFFAOYSA-N 395.297 3.216 30 1 GGEF CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1CCc2ccccc21 71318546 GHEZILJZCGFHBE-OAHLLOKOSA-N 388.493 3.172 30 1 GGEF Cc1cc([N+](=O)[O-])ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887326 KGYAPUQTARDQPO-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@H]32)C1 17352958 LLUBVGAUALLRPJ-HVOFBMEKSA-N 375.465 3.235 30 1 GGEF O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C1/Nc2ccc(Br)cc2C1=O 101652547 ROJGZUJAGZZPGX-YPKPFQOOSA-N 386.161 3.329 30 1 GGEF CC(=N[C@H]1C(=O)N(c2ccccc2)N(C)[C@@H]1C)c1cc2ccccc2oc1=O 2356314364 DVJAATZFODMYRL-FOIQADDNSA-N 375.428 3.253 30 1 GGEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1cccc(Br)c1 29039298 MCAVTDQRMMYTSG-UHFFFAOYSA-N 397.276 3.385 30 1 GGEF COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccco3)n2)cc1 96910391 VSAKVOHSXMZTOE-UHFFFAOYSA-N 382.401 3.053 30 1 GGEF C#CCOc1ccc(-c2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)cc1 587563042 BQEDTYXSQQSKAH-UHFFFAOYSA-N 383.473 3.272 30 1 GGEF COC(=O)c1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cn1 587229702 BTNDMTYXEVRIJH-UHFFFAOYSA-N 384.399 3.290 30 1 GGEF C=CCN1CCN(C(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)CC1 1772633783 ZZFCXZNRAIGNCL-UHFFFAOYSA-N 386.459 3.050 30 1 GGEF C[C@H](CCOc1ccc(/C=N/O)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857558906 CSLOLDWDZXBAQC-WTJYETQFSA-N 397.479 3.040 30 1 GGEF C[C@@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@H]2CCCC[C@H]12)C(=O)O 34804285 UGIUMAONBACZQP-VBGAQSJDSA-N 391.464 3.095 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1 95897691 FIJJOKJIBGILHF-VABKMULXSA-N 388.442 3.204 30 1 GGEF C=CCc1cccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587204198 VUJWKQINZIIKJI-QGZVFWFLSA-N 379.416 3.214 30 1 GGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3c(C#N)cnn3c2)N1 587790962 DMBSVKCNKTWURM-FVMDXXJSSA-N 386.228 3.126 30 1 GGEF C#Cc1cccc2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587796007 PMJPOOHEPPVJOP-DGIBIBHMSA-N 385.236 3.299 30 1 GGEF CCOC(=O)C[C@@]1(CS)N[C@H](C)Cc2cc(Br)c(F)cc21 587842903 HDVAWPKGBUXTIQ-PSLIRLAXSA-N 376.291 3.201 30 1 GGEF COc1cc(N)c(I)cc1-c1nc2cccc(C#N)c2[nH]1 587178880 NNXWGBFNYISGCG-UHFFFAOYSA-N 390.184 3.297 30 1 GGEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356575737 ZLGGXAQFLUDHSB-FEOMXJOVSA-N 398.499 3.341 30 1 GGEF COc1c(O)c2c(c(O)c1C(C)(C)O)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C=O 14761551 RCISAMDHQOFOIR-XUSGNXJCSA-N 376.449 3.183 30 1 GGEF biogenic CC1(N[C@H]2CC[C@@H](n3cc(C(N)=O)c(Nc4ccccc4)n3)[C@@H](C#N)C2)CC1 222980246 VROUQYLMZYYKSO-UWWQBHOKSA-N 378.480 3.101 30 1 GGEF CC(=O)O[C@H]1C[C@@]2(C)C(C)=CC(=O)C[C@@H]2[C@@]2(C)CC[C@](C)([C@H](O)CO)C[C@H]12 238765927 AKGPGMWXHSRVTN-LVXVCZMBSA-N 378.509 3.029 30 1 GGEF N#Cc1c[nH]c([C@@]2(C(Cl)(Cl)Cl)NCCc3nc4ccccn4c32)c1 962982553 IVBUCGNUJZRJEN-OAHLLOKOSA-N 380.666 3.294 30 1 GGEF C[C@](CCc1ccc(-c2ccccc2Cl)cc1)(C(=O)NO)S(C)(=O)=O 169708129 ZEGVPZHNISXVBG-SFHVURJKSA-N 381.881 3.248 30 1 GGEF O=C1Nc2c(ccc3ccccc23)/C1=C\c1cccc(/C=N/NC2=NCCN2)c1 1857598214 ZUAYRMKARIGKQJ-OUDSLWFUSA-N 381.439 3.215 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(O)CC[C@@H]1O 2356437171 JFAUVIHJDLKYTJ-IFDAXIGBSA-N 380.525 3.226 30 1 GGEF CC[C@]12CCCN3CC[C@]4(c5ccccc5N(OC(C)=O)[C@@H]4[C@H](C(=O)OC)C1)[C@H]32 2356447266 OFMSIOISDQGMNQ-IOYVKDBASA-N 398.503 3.049 30 1 GGEF C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)([C@H]2OC)C1(C)C 2356565555 CNYVQGODTCVLML-LKFPXLSTSA-N 386.532 3.339 30 1 GGEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1 95667723 XASLCGPLMJQHLH-VSKRKVRLSA-N 376.456 3.341 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)ncnn12 587890440 GVKTUTDDHJOBEK-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF N#Cc1cc(F)c(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(F)c1 1772584866 CJNMJHYWMBVVBL-UHFFFAOYSA-N 393.401 3.135 30 1 GGEF CC(=O)N(O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21CO 2356608723 GPRPCDRSJAFGHU-BZARAMFOSA-N 390.568 3.491 30 1 GGEF COc1cc(Br)c([C@H](N)c2nc3cccc(C#N)c3[nH]2)cc1OC 586977232 ZYYFMYYIEJZVQM-HNNXBMFYSA-N 387.237 3.262 30 1 GGEF C[C@H](N)[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884999 UCNUCDVMKXZXQH-RNODOKPDSA-N 391.298 3.084 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(C(=O)O)c1O 587893778 CVEGSESJIKQPPG-UHFFFAOYSA-N 396.201 3.247 30 1 GGEF C[C@@](CCc1ccc(OCCCC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686592 GVVXORWGNBEIMB-HXUWFJFHSA-N 397.537 3.277 30 1 GGEF CC(=O)c1ccc(/C(C)=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)cc1 1857647292 NOVMTHZULPPXGW-YXHNNJLCSA-N 379.441 3.385 30 1 GGEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)C[C@H](OC(=O)CC(C)C)[C@H]2[C@](O)(C(C)C)CC[C@@]12C 2356423609 HSSQDYHMGNIPPC-YQNFWTGSSA-N 396.524 3.241 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@@H]2OC(=O)C(C)=CC 2356629602 KTEUCPFBTTWNQY-CNQQXYBASA-N 390.476 3.352 30 1 GGEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(CO)cc21 96907010 DNORWOZNEQDUEV-UHFFFAOYSA-N 383.473 3.454 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(N)=O 587880168 GBLYQZFXNVASNI-UHFFFAOYSA-N 375.255 3.111 30 1 GGEF CCN1C(=O)N(CC)[C@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccc(OC)cc1 1857646517 TYCIBAFHRKFHBF-KGXXSMPGSA-N 387.509 3.158 30 1 GGEF CCCc1c(COc2ccc(Cc3nnn[nH]3)cc2)ccc(/C(C)=N\O)c1O 28004563 AAMKSTAAYLMYJM-QRVIBDJDSA-N 381.436 3.226 30 1 GGEF C/N=C/CNC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)Cc1c[nH]nc1-2 66075025 GEGFDYWNWIDUJJ-GEVRCRHISA-N 386.415 3.296 30 1 GGEF C=CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1[C@](C)(C(=O)OC)CCC[C@@]12C 2356511677 LYLWHZZEBDGTTP-NHCUHLMSSA-N 388.416 3.161 30 1 GGEF C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H](c3ccc(O)c(OC)c3)[C@@H]1C)[C@@H]2OC(C)=O 38557831 ZCLWBGXLYWCXHJ-OEYDJLRNSA-N 386.444 3.358 30 1 GGEF CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cc(C#C[C@@H](C)O)cs1 35983421 KFEHHZPMKZASLY-YJYMSZOUSA-N 390.468 3.310 30 1 GGEF C[C@H](CO)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886471 QXQCLXCBJNLUQB-CQSZACIVSA-N 392.282 3.463 30 1 GGEF COC(=O)[C@H]1CC(=O)N(c2cccc(C#Cc3cc(Cl)ccc3OC)c2)C1 587904992 GBRBHNLWKMWBNL-INIZCTEOSA-N 383.831 3.274 30 1 GGEF COC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(OC)=CC1=O 587353558 QZVDHTNXTWANID-RBBKRZOGSA-N 396.370 3.272 30 1 GGEF C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCC=C 13657548 GLNDWEJKUGXYMS-UHFFFAOYSA-N 385.489 3.415 30 3 GGEF CC1=NC[C@@H](c2cn(S(=O)(=O)c3ccccc3C#N)c3ccc(C)cc23)N1 1857599384 PSYCGSHIWWCPCO-SFHVURJKSA-N 378.457 3.121 30 1 GGEF CN(/N=C/c1ccnc2ccccc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 73280191 MKANMEGRRDWBDN-VXLYETTFSA-N 396.319 3.430 30 1 GGEF O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1cccc(Oc2ccccc2)c1 35270773 OOSNAMAGFDJCOX-OAQYLSRUSA-N 390.439 3.459 30 1 GGEF CCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73163677 NTHPJPXOOOQFQS-UHFFFAOYSA-N 392.860 3.305 30 1 GGEF O=Cc1cccn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587890365 CMFIMGIJYNVQRI-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)c(C)c1 587902337 RGSUSWDNPJZXQJ-INIZCTEOSA-N 383.831 3.494 30 1 GGEF CCOC(=O)c1nn(C(=O)c2cc(Cl)ccc2Cl)c(OCC)c1C#N 587874797 GUEFXZQDGVPYMS-UHFFFAOYSA-N 382.203 3.325 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1O 587880140 DYZKRZMYDYNNAE-UHFFFAOYSA-N 394.254 3.427 30 1 GGEF C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(O)c(OC)c3)[C@H]1C)[C@H]2OC(C)=O 2356379561 ZCLWBGXLYWCXHJ-YNRTXSJUSA-N 386.444 3.358 30 1 GGEF C[C@@H](C#Cc1cccs1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656050 MHPSHDZJUBGRON-JTQLQIEISA-N 397.843 3.271 30 1 GGEF Cc1cccc2nc([C@@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12 114790060 BGZVIUZOGAWXHP-CQSZACIVSA-N 397.442 3.087 30 1 GGEF CC=C(C)C(=O)O[C@H]1[C@H](C(C)C)[C@@H](OC(C)=O)[C@H]2O[C@@]2(C)CCC=C(C)[C@H]1O 2356458476 OBTMSZCOALAQMT-GGBLUBDUSA-N 394.508 3.327 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@H]1C[C@@H](C)OC2=O 2356617568 IXYWHKVYGVAWAE-UGFHNGPFSA-N 392.835 3.298 30 1 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@H]([C@@H](C)O)N(C)C1=O 2356719526 ALZYMNAJOKGMOH-AIPXLRATSA-N 387.520 3.410 30 1 GGEF O=C(NCCCC/N=C/c1cc(Br)ccc1O)c1ccccc1O 45349757 OMYAETYHOOLCBL-UDWIEESQSA-N 391.265 3.489 30 1 GGEF COc1ccc(-c2ccccc2/C=N/NCCN2CCC[C@H](C(=O)O)C2)cc1 95596100 HZYIISOCPZUXQB-WWJLXRQJSA-N 381.476 3.082 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OC[C@@H]2O 587884903 UNIDWBVUSYSXNZ-KRWDZBQOSA-N 376.239 3.130 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)s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c1ccc(-c2cc(F)c(F)c(F)c2)cc1 584905052 WUJRZUJJQZMYBN-MRXNPFEDSA-N 380.366 3.480 30 1 GGEF in-vitro CCOC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889277 XHCLHWYRNQPELB-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF C=CCN1C(=O)[C@@H](CC(=O)NCCCC)[C@]2(C(=O)OCC)CCCCCC=C12 203464859 WMVUUTVQUGUWEP-VGOFRKELSA-N 390.524 3.335 30 3 GGEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(CO)on2)[C@]13C(=O)O 100992578 KEFORPPEFDMXIE-NVIVFOFPSA-N 399.487 3.343 30 1 GGEF COc1cc2c3c(c1)O[C@](CCCC=O)(CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587430580 VTIRSACLIHYHCC-YCRPNKLZSA-N 389.448 3.075 30 1 GGEF N=C(NO)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880033 NZTIOMMQUNPQPD-UHFFFAOYSA-N 376.243 3.008 30 1 GGEF N#Cc1cccnc1NCc1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1 587230296 RVQBJVJDMHKKSB-UHFFFAOYSA-N 391.485 3.476 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=C[C@H](OC(C)=O)CC(C)=CCC[C@]1(C)O[C@@H]21 2356414045 OEFRYLWZQUPISQ-YENHRIDLSA-N 390.476 3.001 30 1 GGEF Cc1nn(C)c(-n2ccnc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 28473854 DRMQHNBFJGHYDV-FSJBWODESA-N 395.463 3.420 30 1 GGEF N#Cc1ccc(-c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)cc1 45258876 UZASDBDYSINQNV-SFHVURJKSA-N 376.372 3.308 30 1 GGEF COc1ccc(/C=N/c2nc(N)ncc2Cc2cc(OC)c(O)c(OC)c2)cc1 1772640388 VMXLTKGGRQZKJU-FOKLQQMPSA-N 394.431 3.132 30 1 GGEF Cc1ccccc1[C@H](C)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735612 ZZUNCDMEACMLMW-JVPBZIDWSA-N 387.501 3.162 30 1 GGEF CC(=O)OC[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 1857536591 QFXMMLCXOVKRRP-JPTGAJLTSA-N 388.504 3.397 30 1 GGEF CC(=O)OCC#CCN1CCN(C2c3ccccc3CCc3ccccc32)CC1 29566577 FQXWKAVYRDFWGJ-UHFFFAOYSA-N 388.511 3.059 30 1 GGEF C[C@@]1(c2cc(CC(=O)c3cnc(CCC#N)cn3)ccc2F)CCSC(N)=N1 96172073 SMFDTVXFIBCDLP-FQEVSTJZSA-N 397.479 3.164 30 1 GGEF CCCC/C(CC)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O 653794458 WJMKAEWMFARREX-OYLDMMOPSA-N 386.477 3.128 30 1 GGEF N=c1[nH]cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587889087 RJYIGTXPNPIAFP-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF COc1ccc(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)cc1 2356311056 GHVWYGZYDMPNPV-UHFFFAOYSA-N 383.444 3.287 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(C)C)[C@@H]12 2356435775 OPPJRRHVTZBWTQ-NCXUSEDFSA-N 376.449 3.270 30 1 GGEF CC[C@H](C)C=C(C)C=CC=CC(=O)[C@@H]1C(=O)[C@H](c2ccc(O)cc2)CN(O)[C@@H]1O 2356838204 LREHMUMCFOZCBV-NAYXZEDJSA-N 399.487 3.358 30 1 GGEF N#Cc1ccc(S(=O)(=O)NCCc2ccc([C@@H](O)c3ccccc3)cc2)cc1 40943147 SEEKXMUMAGSBBK-QFIPXVFZSA-N 392.480 3.161 30 1 GGEF C/C(=N\N/C(N)=N\C(=O)/C=C/c1ccccc1)c1ccc(Br)cc1 49089189 SWHYEDFCKVSZGM-QBJCQPOYSA-N 385.265 3.317 30 1 GGEF COC(=O)/C=C\ON=C(N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906238 VZDPUBMXRRHLPG-QXMHVHEDSA-N 384.819 3.072 30 1 GGEF C=CCCn1cc(-c2cc(F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857578151 IFILOJYOQZJYIC-UHFFFAOYSA-N 395.434 3.184 30 1 GGEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@@H]2F)C1=O 53006978 UKSFSVDAAWLYGY-ZWKOTPCHSA-N 390.361 3.124 30 1 GGEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([C@H]3CNCCN3)cc2)c1 27200427 FIFIFHHKQXWADB-XZOQPEGZSA-N 390.531 3.357 30 1 GGEF COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 26150957 APDOSTGCDGSEDY-UHFFFAOYSA-N 380.791 3.422 30 1 GGEF CC=C(C)C(=O)O[C@@H](CCC(C)(C)O)c1cc(O)c2c(c1O)C(=O)C=CC2=O 2356461377 DVLUPVYLLRLAMD-INIZCTEOSA-N 388.416 3.135 30 1 GGEF Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3nc(C)cc(C#N)n3)CC2)nc1 71340482 LNSCXGSOFFKSIA-IEBWSBKVSA-N 378.480 3.077 30 1 GGEF C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)CC(=O)C[C@]2(C)[C@H]1CC/C(C)=C\CO 39179652 AHIPHYZNSMHQBT-ITOMHQBLSA-N 378.509 3.197 30 1 GGEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]2(O)[C@@H](OC(C)=O)CC[C@H](C)[C@@]12C 238775415 LHSDHMPOZLNSQN-VVUPDRAPSA-N 390.432 3.044 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CCO)c(F)c1 587894374 GZSLXPALUHLEKP-UHFFFAOYSA-N 380.246 3.378 30 1 GGEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)nc2c1 587270021 HONDJVPZQDHRDF-ZDUSSCGKSA-N 386.209 3.348 30 1 GGEF C[C@](O)(COc1ccccc1C(F)(F)F)C(=O)N1CCc2c(C#N)cccc21 169313289 HKSQXYRDGXGQEU-IBGZPJMESA-N 390.361 3.296 30 1 GGEF C=C1C[C@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@H]1O 58536552 YRPPVUYTLWMKBK-WGBUYDCDSA-N 378.509 3.100 30 1 GGEF CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2 28963216 YFCPSQZZKYAUKP-UHFFFAOYSA-N 388.815 3.239 30 1 GGEF C[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 45337753 AVSSFSHFBAMAJN-LUSLAPLESA-N 394.471 3.424 30 1 GGEF CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 40368888 FPBZYYUMJANNLN-FDTBGVKSSA-N 387.564 3.357 30 1 GGEF COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1F 96927971 NJWCAZRJXFXAHH-MRXNPFEDSA-N 385.410 3.218 30 1 GGEF N[C@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897888 YYLIKOVLLUZDTH-MRXNPFEDSA-N 382.272 3.489 30 1 GGEF CC(C)(C)OC(=O)N(Cc1nc2cc(Cl)nc(C#N)c2[nH]1)C[C@@H]1CCCO1 587197057 HPFNONFQYRYZNW-NSHDSACASA-N 391.859 3.399 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(CO)oc2c1 587888386 KLLGGIIOIMNLLT-UHFFFAOYSA-N 389.238 3.337 30 1 GGEF COC(=O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587893719 AFKFTDPMPJTYHH-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587881373 WHIXJNDNHRKGKO-UHFFFAOYSA-N 392.238 3.037 30 1 GGEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC[C@H]1Cc1ccc(O)cc1 28129308 IJUIVXVQSCYBCL-FUHWJXTLSA-N 386.879 3.364 30 1 GGEF CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](N)COP(=O)(O)O 95636497 AYGOSKULTISFCW-KURKYZTESA-N 397.493 3.236 30 1 GGEF in-vitro N#Cc1cc(Cl)c2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587202669 KLQDJQRNZXUDPM-HNNXBMFYSA-N 398.806 3.010 30 1 GGEF C=C(CC(=O)NCc1ccc(F)cc1F)C(=O)NCc1ccc(F)cc1F 1857540343 FGBRBJSINVISFV-UHFFFAOYSA-N 380.341 3.122 30 1 GGEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cnccn2)CC1 2356683800 DMNAQKTVHWQKIX-SLFFLAALSA-N 381.524 3.284 30 1 GGEF C=C(C(=O)Oc1ccccc1C(=O)OC)[C@@H](O)c1ccc(Br)cc1 72175235 QPRAYXNAUHCAOK-MRXNPFEDSA-N 391.217 3.431 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1 95896141 YNIGVYRTJSNRIP-VWPQPMDRSA-N 376.456 3.341 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)cc1O 587877991 LONUMOIACYTIHA-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)cnc1Br 587912876 AIDPPJKZJFNEKD-UHFFFAOYSA-N 381.613 3.088 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCCNC2 587884500 MWPIOPHMKBYXEW-UHFFFAOYSA-N 389.282 3.186 30 1 GGEF O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)CNCC1=N2 13580001 QQLZIELEAMKHSY-HNNXBMFYSA-N 377.213 3.159 30 1 GGEF CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 169289990 FPBZYYUMJANNLN-QHHRZPEUSA-N 387.564 3.357 30 1 GGEF N#Cc1cnc2cc([C@@H]3CCCN(C(=O)c4cc(C(F)(F)F)no4)C3)[nH]c2c1 1857564559 IHPGBNGMXKSPSM-LLVKDONJSA-N 389.337 3.461 30 1 GGEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1O 34215764 ZDDYROFVYQUUSR-DIHPLBBDSA-N 378.509 3.002 30 1 GGEF CC(C)(C#N)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21 218232415 IOWIUOGZVIQGPP-CYBMUJFWSA-N 375.432 3.024 30 1 GGEF CC(=O)c1ccccc1-c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1 82065560 ZXZCTTASJSVLBR-NRFANRHFSA-N 391.471 3.340 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 587906087 QZGFPTHLXQUJKW-GOSISDBHSA-N 383.831 3.438 30 1 GGEF CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc3c(c2)OCO3)C1=O 1772656184 HXRGACPNKXMCLO-BOPFTXTBSA-N 379.368 3.242 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@H]3C[C@H]12 2356589586 KORREFUCEHZSEK-BFUACXKISA-N 390.476 3.003 30 1 GGEF C=CCCC[C@H](O)C[C@@H]1CC[C@]2(CC[C@H](C)[C@H]([C@H](O)CC=CCCO)O2)O1 2356739690 UFINFOBIPVLSLP-YVZLVKDNSA-N 382.541 3.474 30 1 GGEF O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccccc2)cc1 40414064 CKLZDMBNAUWUEQ-OAQYLSRUSA-N 387.439 3.376 30 1 GGEF C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1 95591236 OSTYBKGPXMJZRP-QKKBWIMNSA-N 396.878 3.220 30 1 GGEF COc1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1 95897618 GFCHHJHQHLJENX-DNVJHFABSA-N 399.450 3.250 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)\C=C/C(O)=C1/C(=O)CNC1=O)[C@H]2C 238785803 WWRZQUIPJGHZFD-YAXMRHQPSA-N 387.476 3.122 30 1 GGEF C/N=C1/N[C@@H](c2cccc(NC(=O)c3ccc[nH]3)c2)CN1C(=O)OC(C)(C)C 473122361 RQQIPVHLGKFTBI-MRXNPFEDSA-N 383.452 3.134 30 1 GGEF CN1C(=O)N(c2ccccc2)[C@@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@@H]21 1857757349 SNMUXPCNIPMPFA-FXMCELIBSA-N 377.473 3.100 30 1 GGEF C/C(=N/Nc1ccccc1)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 71331599 QHNWVIXXCDXROT-SWGUEZCWSA-N 393.443 3.339 30 1 GGEF N#Cc1nc(NCc2ccc(-c3ccsc3)cc2)c2ncn(CCCO)c2n1 40953737 RMGQKKYSNYMJRE-UHFFFAOYSA-N 390.472 3.421 30 1 GGEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccc(F)c([N+](=O)[O-])c1 45318072 HMKIICIVRKQVLD-LJQANCHMSA-N 382.347 3.500 30 1 GGEF C=C(C)c1ncc(C(N)=O)c(Nc2ccc(CC(=O)NCC(C)(C)C)cc2)n1 96938267 WULOTCMTYXBHCY-UHFFFAOYSA-N 381.480 3.057 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1N 587880418 KVMVWLYFUCKEFY-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF CC(=O)N=C1C=C(C)C2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C(C)=C1 962972406 USKRXEMOSDPFHL-NYRJJRHWSA-N 394.805 3.306 30 1 GGEF C[C@@](O)(CSc1ccccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28022547 CDNBBHGMJBXAPS-MRXNPFEDSA-N 381.379 3.454 30 1 GGEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O 589682 QBMZGDNAUXCNJO-UHFFFAOYSA-N 377.849 3.234 30 1 GGEF CON/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@]1(C)CC(C(F)(F)F)=NN1 28821064 OHHAAWRVFIONQS-ZDUSSCGKSA-N 393.291 3.428 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)CN(C)[C@@H]1C2 29487003 GSTYJRWRSMNLET-COVSOMHOSA-N 382.504 3.100 30 1 GGEF C=C(C)[C@H](O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1 84587386 RSFSMBFMVJOURC-MRXNPFEDSA-N 384.384 3.196 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCOCC1 95897863 HYENLNSJBZOUSL-BHIFYINESA-N 394.446 3.098 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(N4CCOCC4)cc1)[C@@H](C2)C3=O 587443930 MXXZMXADYVGQJE-CVDCTZTESA-N 390.439 3.088 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587402123 YPVPMEBDMJFYRG-ZSEKCTLFSA-N 383.448 3.204 30 1 GGEF CN(Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928797 JJAGGSVNJHKZND-UHFFFAOYSA-N 396.806 3.187 30 1 GGEF COc1cc(OC)cc(OC2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)c1 13652346 AMAWRKUVFOQIEI-UHFFFAOYSA-N 376.748 3.023 30 1 GGEF C#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)[C@H](CCCO)[C@@H](OCC)O1 13656543 QEAHGRLXCGLYAP-JKSBSHDWSA-N 399.512 3.400 30 3 GGEF CCCCCCCCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 43587125 ONYHUFIHESZQGE-QHCPKHFHSA-O 391.427 3.447 30 1 GGEF C=CCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 602581 SAXAYHMYYCKQFS-UHFFFAOYSA-N 391.379 3.145 30 1 GGEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@@H](O)[C@@H]12 2356416070 HQARFHQMWNQSHT-MXEMCNAFSA-N 376.493 3.439 30 1 GGEF Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2snc(SCc3ccccc3)n12 6229327 QMTYUSOLIMYTSR-UHFFFAOYSA-N 394.481 3.104 30 3 GGEF CC(=N)[C@@H](C#N)C(=O)CSc1nnc(-c2ccccc2Br)o1 8581124 NNZHTNOOWVHUMC-SNVBAGLBSA-N 379.239 3.340 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)[C@@H](C)CC)C(=C)[C@@H]12 2356633333 UOSPANIJYZDROZ-KBEVKJOQSA-N 388.460 3.272 30 1 GGEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 49115055 JNUAQNJRAJEFFU-GOSISDBHSA-N 386.404 3.122 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc(F)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906633 KKYIJKMXAPOAQO-QTLGSODGSA-N 381.403 3.486 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1 95896145 YNIGVYRTJSNRIP-KCZVDYSFSA-N 376.456 3.341 30 1 GGEF CCCC[C@@H](N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 1772612186 RKZAEFXANZSOEP-YHYVQYDKSA-N 380.488 3.162 30 1 GGEF N#CC(C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2cccs2)c1 12524321 YHCSGQPLWGHHSJ-UHFFFAOYSA-O 397.443 3.351 30 1 GGEF N/C(=N\CCCc1c[nH]cn1)NCCC[C@H](c1ccc(F)cc1)c1ccccn1 13816249 LATRARGFEILASK-HXUWFJFHSA-N 394.498 3.393 30 1 GGEF C=CC1=C2C=C(C3CC3)N(C3CC3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817655 ZOSBVEBSFZDLHP-QHCPKHFHSA-N 391.423 3.485 30 3 GGEF C[C@H](Oc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1)c1ccccc1 169686533 MEPPBDPLQKRERO-MGPUTAFESA-N 391.489 3.068 30 1 GGEF CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857636873 WFURHGQSYMLPGD-VNKRGGKPSA-N 383.536 3.322 30 1 GGEF CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C#N)cc2)CC4)CC1 28525988 JRDLISSMNWQRBD-UHFFFAOYSA-N 397.482 3.061 30 1 GGEF Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1 72176236 CKDQKKHRBBRACM-VQHVLOKHSA-N 375.428 3.080 30 1 GGEF CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1CO 95897888 AWRYHAWADZBOAG-ACRUOGEOSA-N 379.460 3.134 30 1 GGEF CCOC(=O)c1cnc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)nc1N 299825282 FLCVMWRBQGVDQI-GFCCVEGCSA-N 385.445 3.244 30 1 GGEF CCOC(=O)c1nn(C)c(OC(F)F)c1C#Cc1cc(Cl)ccc1OC 587914716 GQEIEEIJWSHDLL-UHFFFAOYSA-N 384.766 3.260 30 1 GGEF CN1CCN(C)/C(=N/c2cc(Cl)c(C#N)cc2C(=O)Nc2ccccc2)C1 169302739 OEPQJOFGXUCSSY-LYBHJNIJSA-N 381.867 3.371 30 1 GGEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 253685024 UYGFMYCDFZUFFD-ALWSKEKMSA-N 376.493 3.044 30 1 GGEF CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)ccc5c4CCN([C@@H]2C#N)[C@@H]13 101369984 DBNUMCZFTYVJMM-DKHNVOEFSA-N 393.487 3.156 30 1 GGEF CC1=N/C(=C/c2cccc(C)c2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103188099 TYJYPZMSUDPOPW-KTYVIOSCSA-N 391.500 3.358 30 1 GGEF N#Cc1cccc(NC(=O)NCCCN2CCO[C@@H](Cc3ccccc3)C2)c1 29395905 KOSHMHIOFCLBRL-NRFANRHFSA-N 378.476 3.013 30 1 GGEF CC(=O)N(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12CO 136378659 GPRPCDRSJAFGHU-PQHDWWGMSA-N 390.568 3.491 30 1 GGEF COc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878600 MBIBDLNTNLSRQY-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C(=O)O)c1N 587876471 GJXZPQVESAFBTI-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)nn2ccnc12 587891323 YKFMSIAEHGGPPR-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccncc1)=CCC[C@@]1(C)O[C@@H]21 1857597692 ZTYCEFKFXSMZFH-MAGJBEBYSA-N 395.455 3.394 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)(C)O)[C@H]12 2356632442 BNJXCVJHJPMDGV-WVONTNGXSA-N 394.508 3.161 30 1 GGEF Cc1cc(C2=C(c3cc(F)cc(F)c3)C(=O)C(C)(C)O2)ccc1S(N)(=O)=O 82184805 XWXMTVMCIMIOTD-UHFFFAOYSA-N 393.411 3.167 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)Cc1ccncc1 95797160 HOESIKAZXRTODT-AOHZBQACSA-N 387.483 3.461 30 1 GGEF COC1=C(OC)C(=O)C(C/C=C/c2c(Cl)nc3sccn23)=C(C)C1=O 1662913 LURPELKBTNREGD-GQCTYLIASA-N 378.837 3.425 30 1 GGEF Cc1onc(-c2ccc(Cl)cc2)c1/C=N/OCCN1CCC[C@@H](C(=O)O)C1 1857549957 IVGFQNXWFZZAGV-UGVMZYNRSA-N 391.855 3.451 30 1 GGEF CCCCC[C@H](O)C#C[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@H]2C(F)(F)[C@H]1O 26404342 CBLJBAMYHQOPFV-NWPQMLFMSA-N 386.435 3.101 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@]2(CO[C@@H](c3ccoc3)C2=O)[C@@H]1C 238764174 GCVWFZBCIYANBS-RYXXHOLXSA-N 388.460 3.452 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@H](CO)N3)c1 95878568 DSNYIWWXPOATMW-FGCOXFRFSA-N 397.482 3.365 30 1 GGEF CS(=O)(=O)c1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 586927177 UAHCIKZRFAHHHX-UHFFFAOYSA-N 376.235 3.268 30 1 GGEF Cc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1 1772638295 IQCUPXHCEKGZJY-UHFFFAOYSA-N 376.504 3.071 30 1 GGEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@H](C)CC[C@@H](OC(=O)[C@@H](C)CC)[C@@H]1[C@@H]2OC(C)=O 14407346 RLFYIIYBXGSPOM-ALKMWWJCSA-N 392.492 3.432 30 1 GGEF endogenous,in-man O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1 1857539832 IABGABHQOYYTAP-FMQUCBEESA-N 397.412 3.031 30 1 GGEF C[C@H]1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O 1857563156 ORXZYLUNARJXOL-LJQANCHMSA-N 389.499 3.387 30 1 GGEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)C[C@@H]3N4)cc2)c1 100106959 PSTUJDKPDLGGPT-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1nc2ccccc2o1 1911584272 BDSQRLWVDWUCBA-VCHYOVAHSA-N 394.250 3.293 30 1 GGEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@H]1O 195348823 YRPPVUYTLWMKBK-LEHZBQOVSA-N 378.509 3.100 30 1 GGEF COc1ccc(C(=O)/C(C)=C/c2ccc(OC)c(OP(=O)(O)O)c2)cc1 45387295 RFQIWODVYKDEKO-ZRDIBKRKSA-N 378.317 3.462 30 1 GGEF CC(=O)O[C@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](OC(=O)C(C)C)[C@]3(C)[C@@H]1C 238760772 HFPCDKQMYPUXGW-AIIIWRRKSA-N 376.449 3.500 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nn[nH]c1-c1ccccc1 587890327 APZYTDSRDHRREQ-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1c(N)cccc1Br 587935506 BELKKXFJYXJSEN-UHFFFAOYSA-N 381.226 3.026 30 1 GGEF N#CCCN1N=C(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)OCC1=O 1772623468 ANVAVASMVCIWJY-UHFFFAOYSA-N 382.807 3.026 30 1 GGEF O=C(O)COCCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 13738928 GQHSIAHKOHCABI-YVURAWIMSA-N 393.443 3.189 30 1 GGEF C=CCNC(=O)[C@@H](CCCCC)N(CCCn1ccnc1)C(=O)c1cccnc1 28952952 RKYUEMJBXKMAKX-HXUWFJFHSA-N 397.523 3.062 30 1 GGEF O/N=C(\NC[C@H]1CCCO1)c1cccnc1Oc1c(F)c(F)cc(F)c1F 72186638 SYGAKUZBSUVXLU-SECBINFHSA-N 385.317 3.335 30 1 GGEF CC(=O)ON(OCc1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 138998472 RPBCIHYIPPRQRE-UXHICEINSA-N 382.416 3.043 30 1 GGEF investigational O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#CCO)ccn23)c1 147328779 NJUCVOVDJYMKDK-UHFFFAOYSA-N 388.349 3.029 30 1 GGEF COc1cccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95897617 GFCHHJHQHLJENX-VABKMULXSA-N 399.450 3.250 30 1 GGEF Cc1ccc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889958 HUXPIRIDVHLIHU-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc1C 587881016 FDXOIFWPDTVZTN-UHFFFAOYSA-N 391.254 3.315 30 1 GGEF COc1ccc([N+](=O)[O-])nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890037 LVQPFELUIDRQAT-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccc(N3CCOCC3)cc1)CC2=O 587474835 KJVWVFOCGHSDJF-HSZRJFAPSA-N 395.455 3.241 30 1 GGEF COC1=CC2(C=C(OC)C1=O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354798 VXSHOSWLTCHGPW-LJQANCHMSA-N 396.370 3.272 30 1 GGEF COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO 28464438 PDVUDIVBEVJJEB-UHFFFAOYSA-N 393.399 3.041 30 1 GGEF C[C@H]1N=C(c2ccccc2)c2ccccc2N(C/C(O)=N/C[C@H]2CCCO2)C1=O 34861069 VYKJTMPOFFZMSH-SJLPKXTDSA-N 391.471 3.395 30 1 GGEF COc1ccc(/C=N/n2cnc3c(oc4nc(C(F)(F)F)ccc43)c2=O)cc1 653690529 SLSTXQCYCFFEKE-LIMNOBDPSA-N 388.305 3.447 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)c(C)c1 587902338 RGSUSWDNPJZXQJ-MRXNPFEDSA-N 383.831 3.494 30 1 GGEF C[C@@H](CN)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886223 LXRQFRGNCSHMPH-AWEZNQCLSA-N 391.298 3.430 30 1 GGEF COc1cc(N)cc(OC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877615 CQCDPAKAVUZTDY-UHFFFAOYSA-N 393.270 3.303 30 1 GGEF COc1cccc(C#Cc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)c1 1772570464 JWYTUQAMUTXWQD-UHFFFAOYSA-N 398.462 3.406 30 1 GGEF N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(Cl)cc2)cc1 1772642075 QBWOOJYXKCSJKA-UHFFFAOYSA-N 396.922 3.416 30 1 GGEF Cc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1ccc(Br)cc1C(=O)O 5926524 QQLAEODVSPSLHM-VHEBQXMUSA-N 377.154 3.137 30 1 GGEF N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 13470904 RAWKSIKXMYXSHO-QFIPXVFZSA-N 397.478 3.186 30 1 GGEF Cc1ccccc1[C@H](C#N)/C(=N/NC(N)=S)C(=O)Nc1c(C)cccc1C 17195659 GQZNNBHFTBPONK-YKTMHCBJSA-N 379.489 3.047 30 1 GGEF CC[N+]1=C(/C=C/c2cccc(O)c2)N(C(C)C)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857536278 ODZWPDLIRWEJDR-JSJGNVMISA-O 389.475 3.377 30 1 GGEF CCO[P@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)NO 58537930 DWFUVVZGNJNHKO-UZTOHYMASA-N 388.404 3.391 30 1 GGEF CC[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@H](CC)[C@@H]2[C@@H]1C(O)=C1C(=O)N[C@H](C)C1=O 2356516078 KTPOKQIHMGTZDC-QVLDIIAISA-N 375.509 3.148 30 1 GGEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@]2(C(C)=O)CO1 2356657979 ZYZWUJQEZGXAGI-DGWYWNJTSA-N 394.895 3.212 30 1 GGEF C=CC[C@]12C(=O)C=C3OCO[C@]34C[C@@]41[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356773274 VJYIUEFLOIAKCV-FIPAJIEJSA-N 382.412 3.320 30 1 GGEF O=C1C=C(C(F)(F)F)[C@H]2C=C(N(CC(F)(F)F)CC(F)(F)F)C=C[C@@H]2N1 34799918 WXGRCQUDXNZTTN-SCZZXKLOSA-N 394.237 3.470 30 1 GGEF CCOC(=O)N1C/C(=C\c2cccc(N)c2)C(=O)/C(=C/c2cccc(N)c2)C1 49088449 VYGQXMPFTMQHID-BEQMOXJMSA-N 377.444 3.359 30 1 GGEF C[C@]12CC(C(F)(F)F)=NN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 40762181 IRGTWFBYPCLEEY-CYBMUJFWSA-N 390.243 3.426 30 1 GGEF COc1cc(C)cc(OC)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1 222309441 NEJLNMVCACTDEX-UHFFFAOYSA-N 378.392 3.187 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@H]23)cc1 95873511 PGRCEALDLIVZEQ-ZLNRFVROSA-N 397.563 3.037 30 1 GGEF O/N=C1/C[C@@]2(N3CCOCC3)[C@H]3CC/C(=N\O)[C@H]2C[C@@]1(Cc1ccccc1)C3 299816771 QNEAMANBFQKGEZ-KDEZATSSSA-N 383.492 3.171 30 1 GGEF CN(Cc1nc2cc(Cl)cc(F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928548 CMHXCFLKOKMEEK-UHFFFAOYSA-N 378.816 3.048 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F 587896658 WBLMROPTSDGROP-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)[nH]1 587890666 QCBDZKSQAWNKTK-UHFFFAOYSA-N 387.064 3.189 30 1 GGEF Cc1cc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)ccc1-c1ccc(C(=O)O)cc1 586881631 WZFIIEDGOOEUOD-UHFFFAOYSA-N 380.367 3.388 30 1 GGEF N#Cc1nc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2nc1C#N 586961327 UYOQEZIDVPCRMY-GDLZYMKVSA-N 398.451 3.135 30 1 GGEF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1CC#N 962963829 ITQJHYHNCXPUAO-PBHICJAKSA-N 379.794 3.248 30 1 GGEF COc1ccc(C2(C#N)CCN(C3(C(=O)O)CC3)CC2)cc1OC1CCCC1 13588516 RRJPEYOSPIREFT-UHFFFAOYSA-N 384.476 3.491 30 1 GGEF COc1ccc(/C=C/C(=O)NO)cc1OCC(=O)Nc1ccc(F)c(Cl)c1 169337121 ZHQKCMDRPOSUNB-XVNBXDOJSA-N 394.786 3.024 30 1 GGEF C#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1 1857570575 SQUDDFMMLBYRHE-HZHRSRAPSA-N 378.453 3.118 30 1 GGEF C=CCCn1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857580490 OWQNTPSDYOZXJM-UHFFFAOYSA-N 395.434 3.184 30 1 GGEF COc1ccc2c(c1)C(=O)C(C1=C(Cl)C(=O)c3ccccc3C1=O)=C(O)C2=O 59829352 BVUMTUQJCBRNFY-UHFFFAOYSA-N 394.766 3.458 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95872021 SNBBKNUDURTCQG-BHDDXSALSA-N 394.496 3.295 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O 96924019 IANYMHOTRFEPAM-KBXRYBNXSA-N 395.455 3.423 30 1 GGEF COC(=O)[C@@]1(CC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963095696 DAXQXDOVYUKYNF-AUSIDOKSSA-N 392.430 3.359 30 1 GGEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356504760 DOETVHHSMBAUKN-UPUUWXKTSA-N 386.488 3.446 30 1 GGEF CN/N=C(\C)[C@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807277 YCBFGMOJGGMQJD-UVWKUKEZSA-N 393.487 3.404 30 1 GGEF N/C(=N\C(=O)C[C@H](c1ccccc1)c1ccc(F)cc1)NCCCc1c[nH]cn1 40394524 DXMSZROEMTUWSL-HXUWFJFHSA-N 393.466 3.135 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@@](O)(COC(C)=O)CC/C=C(\C)CC/C=C/3C 238752155 GLJMBPCZLHLZOZ-SIYWSLKXSA-N 390.476 3.003 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCOCC1 95668210 WMFNBUOETDZNHU-BHDDXSALSA-N 394.446 3.098 30 1 GGEF CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2ccccc21 98084938 JQIVLEPSSHABDU-RELWKKBWSA-N 381.505 3.023 30 1 GGEF Nc1cc(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894363 GNKRWRWREOLZJU-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587229855 COPVUHRPNPLSIU-STQMWFEESA-N 394.397 3.490 30 1 GGEF C[C@H](O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F 587896602 UYXKVIICKXHCCH-NSHDSACASA-N 381.234 3.291 30 1 GGEF CN(C)/C=C1/C(=O)CC[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962636380 NTTCAXXXIAFFAG-GBIDSCBQSA-N 387.527 3.437 30 1 GGEF CC1=NC[C@H](c2cn(S(=O)(=O)c3ccccc3C#N)c3ccc(C)cc23)N1 1857599383 PSYCGSHIWWCPCO-GOSISDBHSA-N 378.457 3.121 30 1 GGEF O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCS 26161209 MNRKTFQXTOZXHW-UHFFFAOYSA-N 392.484 3.147 30 1 GGEF N#CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21 253928545 SUOJCSDDWVPJCL-UHFFFAOYSA-N 381.417 3.362 30 1 GGEF CCOC(=O)[C@@H]1Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2NC1=O 587908177 VCLCSLYCIFYPHS-QGZVFWFLSA-N 383.831 3.422 30 1 GGEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890771 UYHXUCQWBJENOJ-UHFFFAOYSA-N 379.243 3.047 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@@H](O)CCC=CC(=O)C2 1857555616 LUNPQPBTPNQDSU-RYUDHWBXSA-N 382.840 3.202 30 1 GGEF C=C(c1ccc(C)c(O)c1O)[C@@H](C[C@H](O)C(C)(C)OC)OC(=O)C(C)=CC 2356434840 GONLGJQVJGQQBZ-SJORKVTESA-N 378.465 3.473 30 1 GGEF CCCCCCN1C(=O)/C(=N/NS(=O)(=O)c2ccccc2)c2ccccc21 40847393 UAWJGXIWLADRSP-XUTLUUPISA-N 385.489 3.296 30 1 GGEF CCO[C@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O 238756324 FYSABPSXOXYZFC-WEMPKCCASA-N 388.460 3.060 30 1 GGEF COc1cc(CO)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878765 SXVGNFJUQZSCEN-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893984 NJNHXEZFKAOAOB-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF Cc1c([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587764824 RJZLOTRJCNQPRX-BTDLBPIBSA-N 377.261 3.322 30 1 GGEF C[C@@](O)(C[S@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017400 CGVXZIKBTNOKCZ-XGCWNURASA-N 396.390 3.074 30 1 GGEF C[C@@H]1CC/C(=N/Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 40632478 MFGXELBBSOGAKT-OTPGIYSBSA-N 381.219 3.419 30 1 GGEF NC(=S)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896034 JQLSDJBGFYDAIM-UHFFFAOYSA-N 377.296 3.338 30 1 GGEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2c1OCO2 587879213 MLPMLZNVJIECGD-UHFFFAOYSA-N 390.222 3.245 30 1 GGEF COc1cc2c(cc1OC)[C@](C)([C@@H]1OC1(C)C)N(C(=O)c1ccccc1N)CC2 963147225 BNECHLWLLNYPNY-FYYLOGMGSA-N 396.487 3.377 30 1 GGEF CN1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(F)(F)CC1 201211538 UQEKQAGMHSWEHA-QFIPXVFZSA-N 383.442 3.182 30 1 GGEF C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587257493 BWGNGTIXHMXSFI-LJQANCHMSA-N 386.477 3.122 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cc(C)n(Cc2ccccc2F)n1 587945907 TVXFHBWYGRZLJU-UHFFFAOYSA-N 399.422 3.373 30 1 GGEF N#Cc1nc2cc(Cl)ccc2nc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 5582512 LVMRJHSZXZHQMG-UHFFFAOYSA-N 394.822 3.390 30 1 GGEF CC(C)(C)OC(=O)N1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)[C@H]2CC[C@H]1C2 169306933 RHSRAWAZWZYTEB-RYUDHWBXSA-N 380.444 3.480 30 1 GGEF C=CCN1C[C@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)OC1=O 209404021 WIOXVKBKRQSELI-QFIPXVFZSA-N 391.515 3.400 30 1 GGEF COc1cc(OC)cc(C(=O)NC2=CC(=O)/C(=C3\Nc4ccccc4O3)C=C2)c1 103718576 NXVMRCYYIQYAKH-OQKWZONESA-N 390.395 3.173 30 3 GGEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1 27209923 RGTIOWVYHQFURD-SDLXJUDFSA-N 384.457 3.400 30 1 GGEF C=C[C@](C)(O)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@]21C)OC(C)=O 2356742047 OBNAQLNMMYXKOK-LBYDKSIMSA-N 380.525 3.418 30 1 GGEF C=C(C)[C@@H](O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1 84587394 RSFSMBFMVJOURC-INIZCTEOSA-N 384.384 3.196 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCOCC1 95668050 WMFNBUOETDZNHU-BHIFYINESA-N 394.446 3.098 30 1 GGEF CCOC(=O)c1nn(C(=O)CNc2cccc(Cl)c2C)c(OCC)c1C#N 587876061 KUNLIRVFNDJTFO-UHFFFAOYSA-N 390.827 3.044 30 1 GGEF C[C@@H]1COCCN1c1cc(C#Cc2cccnc2)c2ccnc(-c3cc[nH]n3)c2n1 1911576418 RWXHVVLROWZSKK-MRXNPFEDSA-N 396.454 3.040 30 1 GGEF CCOC(=O)[C@]1(C)/C(=N/Nc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1 102880755 QPHUIARYXQDTIZ-UZXYXVAJSA-N 399.834 3.046 30 3 GGEF CC(C)CN(CCc1ccc2c(c1)OCO2)Cc1ccc(/C=C/C(=O)NO)o1 96915105 NYRIRSQXDOHLAZ-SOFGYWHQSA-N 386.448 3.228 30 1 GGEF C[C@](CCc1ccc(-c2cnc3ccccc3c2)cc1)(C(=O)NO)S(C)(=O)=O 473214423 ORLVIBBCZWERPU-NRFANRHFSA-N 398.484 3.143 30 1 GGEF N=C(NO)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882648 IVLLJNHESVVGNZ-UHFFFAOYSA-N 376.243 3.008 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(=N)[nH]cc1I 587917895 VSGMHFLKAPDADP-UHFFFAOYSA-N 384.604 3.161 30 1 GGEF N[C@@H](CCO)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879453 DTMLKPWVVUFBLC-IBGZPJMESA-N 391.298 3.086 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)n[nH]1 587890673 QGIKETJKJVGJKY-UHFFFAOYSA-N 387.064 3.189 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)/C=C\C=C\[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169361064 IXYWHKVYGVAWAE-XROIBZFNSA-N 392.835 3.298 30 1 GGEF C#CCOc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12 27863429 JBCDEDMCUOZYQA-UHFFFAOYSA-N 398.466 3.240 30 1 GGEF CCC=CCC1=C(CCCC[C@@H](CCC(=O)OC)OC(C)=O)[C@H](O)CC1=O 2356843337 NKVKFUCSRJQDFL-OXJNMPFZSA-N 380.481 3.418 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O 473171803 VXMMHPAQXRLXQI-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF COc1cc2c3c(c1)O[C@@]1([C@@H](C#N)CN(C(=O)OC(C)(C)C)C14CC4)[C@@H](C2)C3=O 587445889 YRWQKQDMQUTSIH-XUHFEKCNSA-N 396.443 3.104 30 1 GGEF O=CNc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893793 DLUBBZANTXKCAC-UHFFFAOYSA-N 379.218 3.411 30 1 GGEF C[C@@H](O)CN[C@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350598 GIAUTDREOJJTRS-QVKFZJNVSA-N 384.443 3.023 30 1 GGEF C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356398481 SQOCWKNXBUYSGR-LNLFQRSKSA-N 395.469 3.263 30 1 GGEF CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@H]1[C@H](C#N)C(=O)OCC 29464697 QVLJEJGYBPEKCU-WMZOPIPTSA-N 398.459 3.256 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356604629 BPUOQMDWUJDQGF-AEQYPJFUSA-N 398.499 3.343 30 1 GGEF CCOC(=O)c1nn(Cc2cccc(Br)c2)c(OCC)c1C#N 587876664 SVLWHMQWUARYTK-UHFFFAOYSA-N 378.226 3.141 30 1 GGEF O=C[C@H](Oc1ccc(Cl)cc1)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233221 TXTMSUBPXHSZOD-SLFFLAALSA-N 396.830 3.175 30 1 GGEF COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466576 DTVXBNDIMDRBBV-GOSISDBHSA-N 380.469 3.228 30 1 GGEF in-vivo CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(CO)on2)[C@]13C(=O)O 137989119 KEFORPPEFDMXIE-YKKXXSMHSA-N 399.487 3.343 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95898096 GMLMGXOKFZUTJK-ZDXQCDESSA-N 387.483 3.461 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)n1cnc(C)c1 587919398 NJZNMUYIVPSBTB-UHFFFAOYSA-N 386.860 3.490 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(S)c(C(=O)O)c1 587896338 LGWVFQRLUXHVJU-UHFFFAOYSA-N 395.267 3.086 30 1 GGEF N=c1nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c[nH]1 587887895 DLFAJBFVTSNYNZ-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF C[C@@](CCc1ccc(-c2cnc3ccccc3c2)cc1)(C(=O)NO)S(C)(=O)=O 169708213 ORLVIBBCZWERPU-OAQYLSRUSA-N 398.484 3.143 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3Cc4ccccc4C3)nc2)cc1 113412384 ZRLRWIWACMRNFA-GOSISDBHSA-N 396.494 3.464 30 1 GGEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)Cc3cccnc3)[C@H]2CO)cc1 95667527 RSINUFHUWWCRHI-CUYJMHBOSA-N 397.478 3.479 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C 238780865 ZKZMDXUDDJYAIB-IGUHIKQPSA-N 378.509 3.434 30 1 GGEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887431 NDHADUBFZHDSCE-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF O=C1Nc2ccccc2[C@@H]1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1 169685176 FMWOSOQYOAWCGC-BBJIBYMTSA-N 398.469 3.382 30 1 GGEF C[C@H]1CCC/C=C2\C(=O)C=C[C@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]23 100268832 YVGHORPQLXYUJK-XGJBGMROSA-N 382.412 3.190 30 1 GGEF COc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1F 59278085 LRBOAGIZFLDHTE-INVULMLHSA-N 396.418 3.172 30 1 GGEF C[C@@H](NC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1)c1ccco1 26826959 CCNOUXJFCMJQGC-HUSFYUSLSA-N 387.467 3.233 30 1 GGEF N#C[C@@H](c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1 34506608 HHPADGYFHUJULV-AWEZNQCLSA-N 375.461 3.440 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)C1CCOCC1 95896149 ZQPHBNSDSIZAPN-BHDDXSALSA-N 380.488 3.249 30 1 GGEF COc1nc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880940 CZODMRZNKBNXHQ-UHFFFAOYSA-N 384.650 3.156 30 1 GGEF COCO[C@@H]1/C=C/[C@@](C)(CCC=C(C)C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O 1772623528 FFNUFKUMROPTDY-YGVAGOPISA-N 378.509 3.483 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)C/C=C/[C@@](C)(O)CCC[C@H](C)[C@H]2OC(C)=O 15157082 CGVZYHBETIKAGN-RJIWBZKTSA-N 392.492 3.081 30 1 GGEF O=C1C2=C(C(=O)c3ccccc31)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 73297631 CEOLJNXIPQIRDO-ZHRRBRCNSA-N 390.826 3.341 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(-c2nnc(S)nc2O)c1 587918736 GZKXSTMHUAZTBJ-UHFFFAOYSA-N 384.848 3.177 30 1 GGEF CNC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587875280 QMYYOENQOPZQNK-UHFFFAOYSA-N 389.282 3.258 30 1 GGEF CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@H]32)C1 17352960 LLUBVGAUALLRPJ-NDJIEACQSA-N 375.465 3.235 30 1 GGEF C=CCOc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1 1857607642 WQOOVSYQNLPKTR-NRFANRHFSA-N 375.472 3.481 30 1 GGEF Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)C2=C3C(=O)C(=O)C(C(C)C)=C2)o1 1857617244 ISMHZZWSUVFLTE-KSFYIVLOSA-N 382.460 3.446 30 1 GGEF C#Cc1ccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(CC(C)C)cc3)C2)cc1 28959606 BKZLQQQUYHQIRN-JOCHJYFZSA-N 396.556 3.419 30 1 GGEF C=CCCC[C@H](O)C[C@@H]1CC[C@]2(CC[C@H](C)[C@@H]([C@@H](O)CC=CCCO)O2)O1 2356739687 UFINFOBIPVLSLP-KKFDQILXSA-N 382.541 3.474 30 1 GGEF CN(O)C(=O)/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1 45315676 WQBMPMMALGTIDB-ZHACJKMWSA-N 393.487 3.066 30 1 GGEF C=C(C1CCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1 85549807 GOHSWGBXIWFSMW-TZWCSUAMSA-N 377.573 3.175 30 1 GGEF biogenic,in-vitro CNC[C@H]1[C@@H](c2ccc(C#CCC3CCCC3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95668350 PKTUAZLCQDGTEO-RBZQAINGSA-N 394.559 3.293 30 1 GGEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253638270 OEMKUEDWDSBGFI-ZDSVHURQSA-N 382.500 3.277 30 1 GGEF COc1ccc(/C=C2\c3cc(OC)c(OC)c(OC)c3CC[C@@H]2O)cc1C#N 299861170 KRNSTHWUOJISDM-LTXFRBGYSA-N 381.428 3.440 30 1 GGEF Cc1c([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587764826 RJZLOTRJCNQPRX-QGHHPUGFSA-N 377.261 3.322 30 1 GGEF Cc1c([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587584276 ZFQFDFNZPDJIBP-NQIIRXRSSA-N 375.384 3.205 30 1 GGEF O=C1C(Br)=CC([N+](=O)[O-])=C/C1=C\NNc1nc2ccccc2s1 13125139 BPKQNTLMGVGECS-BQYQJAHWSA-N 393.222 3.119 30 3 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC(C)(C)C3)n2)cc1 113412244 ZCPTYWZGTOWOBB-KRWDZBQOSA-N 376.504 3.180 30 1 GGEF Cc1ccc(-c2ccccc2[C@@H]2[C@@H](CO)N(C(=O)Cc3cccnc3)[C@H]2C#N)cc1 95667364 RSINUFHUWWCRHI-ARNLJNQMSA-N 397.478 3.479 30 1 GGEF CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430524 VEMAPNJMWHQPBO-VGSWGCGISA-N 377.396 3.163 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(COC(CN3CCCCC3)=CC1=O)CC2=O 587475604 QBQDNHYCPLVZFS-QFIPXVFZSA-N 385.460 3.018 30 1 GGEF CCOC(=O)c1c[nH]c2cc(C#Cc3cc(Cl)ccc3OC)cnc2c1=O 587910051 IRGGIHIXIOHVLM-UHFFFAOYSA-N 382.803 3.162 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NCC(=O)N2 587884540 OGGHNCMDVLUASO-UHFFFAOYSA-N 388.254 3.068 30 1 GGEF COC(=O)c1c[nH]c(=N)nc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906734 QEXGEFZPBROPLN-UHFFFAOYSA-N 393.830 3.405 30 1 GGEF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1CC#N 962963835 ITQJHYHNCXPUAO-WMLDXEAASA-N 379.794 3.248 30 1 GGEF CCO/C=C(/C(=O)C(F)(F)F)[C@@]1(C(F)(F)F)NCCc2c(C)ccnc21 963070116 FDESGXDIVAWZCL-KOTGUFOOSA-N 382.304 3.345 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12 2356349214 XHBHYMSLBWDFRZ-YXUXOOTASA-N 378.465 3.352 30 1 GGEF CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1 40934863 VZTOWBHCXVGEFP-RMVXJAJNSA-N 386.540 3.433 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(F)cc1 82139720 YWWPXPXFHYWVPE-UHFFFAOYSA-N 392.438 3.152 30 1 GGEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]431)C2=O 40972858 XCRBRZWMQVMPIY-OQOGLVOPSA-N 396.439 3.461 30 1 GGEF O=C(CCCCCNc1nc(Cl)nc2c1ncn2Cc1ccccc1)NO 653706324 KXSQYCVGIABCMB-UHFFFAOYSA-N 388.859 3.006 30 1 GGEF CC(=O)N(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889906 FJYMRDOYZYLOBF-UHFFFAOYSA-N 390.270 3.082 30 1 GGEF Cc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])[C@]21NCCc2c(Cl)cc(Cl)cc21 963117432 YSTWSSNXAXJLID-AEFFLSMTSA-N 393.226 3.255 30 1 GGEF CC1(C)OB(c2ccc([C@@]3(C)NCCc4nc5ccccn5c43)cc2)OC1(C)C 962988407 NXMFPFCOVPJOLH-HSZRJFAPSA-N 389.308 3.043 30 1 GGEF COc1ccc(Cl)cc1C#Cc1[nH]c2ncnc(O)c2c1Br 587912697 VXSQRTVFFJVQMO-UHFFFAOYSA-N 378.613 3.488 30 1 GGEF COc1cc(C#N)c(OC)n1-c1nn(COc2ccccc2F)cc1Cl 587945528 KTKYPPRCOJIAJS-UHFFFAOYSA-N 376.775 3.392 30 1 GGEF Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(N=[N+]=[N-])ccc3nc-2c1=O 13755553 BKWDVVZKFOSNME-UHFFFAOYSA-N 379.767 3.179 30 1 GGEF CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1 13836511 LMDWTEGDIUBQOZ-ZHIWTBQHSA-N 390.520 3.479 30 1 GGEF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCC#N 4055597 WFZSYTYPPTYJOJ-MJGOQNOKSA-N 383.835 3.470 30 1 GGEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253638265 OEMKUEDWDSBGFI-JYVKSROUSA-N 382.500 3.277 30 1 GGEF CN1C(=O)C[C@@H]2CN[C@](C#N)(c3cccc(OC(F)(F)F)c3)c3cccc1c32 963025780 MTEMLCBWLCYTKO-CWTRNNRKSA-N 387.361 3.406 30 1 GGEF C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857614602 QTCUERDGVMTVMO-SFHVURJKSA-N 389.333 3.217 30 1 GGEF O=C1C=C(Nc2ccc(F)cc2)C(=O)c2c1noc2NCCN1CCCCC1 101272890 IERDZZKGDMGIMP-UHFFFAOYSA-N 384.411 3.087 30 1 GGEF CN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1 49072177 ABIUFIYFFWDIDH-DXRVJIQQSA-N 376.460 3.489 30 1 GGEF CN(C)c1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879776 IYYCXIHWMCOIII-UHFFFAOYSA-N 376.287 3.352 30 1 GGEF CC(=O)c1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878761 SSMINLQVSRSEJQ-UHFFFAOYSA-N 375.255 3.489 30 1 GGEF N#C[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 169688954 VRKOFIHMRBWOJW-RFAUZJTJSA-N 389.205 3.416 30 1 GGEF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C#N)cc2c1 115831281 MTGCEAYTDNXZMD-UHFFFAOYSA-N 399.410 3.068 30 1 GGEF CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(OC)ccc2[nH]1)C(C)C 45484607 ZBABTKUZXKCXRY-ACJLOTCBSA-N 390.484 3.087 30 1 GGEF CC1(C)CCC[C@@]2(C)O[C@@H]2C[C@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@H]1O 87723338 CQEAEPZYRXMVIL-FDNYNCRQSA-N 390.476 3.194 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1 95898099 GMLMGXOKFZUTJK-WPFOTENUSA-N 387.483 3.461 30 1 GGEF Cc1ccc(C(N)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878749 SGQIESMRBCQJTQ-UHFFFAOYSA-N 375.255 3.111 30 1 GGEF N[C@@H](CCO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883364 IKTMXCXZZOUKJA-IBGZPJMESA-N 391.298 3.086 30 1 GGEF Cc1cccc2n1cc(/C=C/c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C 26825566 FLJGPQIAXFNQIN-PSJWAGLYSA-N 387.511 3.197 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(CO2)[C@@H](CCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@@H]13 2356786932 TUWIOVPLTXSCOF-PACCEGMYSA-N 388.460 3.282 30 1 GGEF CCCCC[C@H](O)C#C[C@@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C(F)(F)[C@@H]1O 40447799 CBLJBAMYHQOPFV-RTGDPYHWSA-N 386.435 3.101 30 1 GGEF C[C@@H]1CN(c2ccc(N3CCNC[C@H]3C)cc2C#N)CCN1Cc1ccccc1 199267702 DZTVXDZTQCYDKK-WOJBJXKFSA-N 389.547 3.067 30 3 GGEF COCc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1 45339631 CMSITDQAFHMFNR-VOTSOKGWSA-N 388.416 3.469 30 1 GGEF CCCCCC(=O)NCCC[N@@+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C 253666913 HQGLTMUVZGGYQH-FGDDKPPBSA-O 377.549 3.476 30 1 GGEF Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)nc(Nc2ccc(C#N)cc2)n1 299867709 YMHPPAODSJFFQC-UHFFFAOYSA-N 384.399 3.289 30 1 GGEF O=C1C[C@@H](c2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C=C1O 299828292 HZRKBGSHFNWQJJ-HNNXBMFYSA-N 391.876 3.359 30 1 GGEF COc1ccc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890016 KOIZOEULCGKSNX-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)cc1C(=O)O 587893471 VFEKNICYUGJKND-UHFFFAOYSA-N 396.201 3.247 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(I)n1 587918022 XWBGRQWWUFMXJJ-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF CCCCCCCOC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963487782 DHPBTVUKDKWXQO-LAUBAEHRSA-N 377.481 3.418 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3C[C@H]4CCC[C@H]4C3)n2)cc1 113409559 YXQRQKFILNNGPO-YHYVQYDKSA-N 388.515 3.180 30 1 GGEF C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(OC)cn3)ccc2F)N=C(N)S1 68197553 RIMDLOYRRDVOKF-SFHVURJKSA-N 387.440 3.057 30 1 GGEF CN/C(=N\CC[C@H](c1ccc(F)cc1)c1ccccn1)NCCCc1c[nH]cn1 26174677 YBOAWDIQYFCHGM-HXUWFJFHSA-N 394.498 3.264 30 1 GGEF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@@H](C)[C@@H](O3)[C@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356714524 AFAXFXGTXQUJRU-JXILXPGXSA-N 392.492 3.384 30 1 GGEF Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1NC(=O)CC#N 71316495 HBIPBTDYBOTCKH-UHFFFAOYSA-N 384.399 3.140 30 1 GGEF Cc1ccc(-n2cnc3c(N4CCOCC4)nc(-c4ccc(C#N)cc4)nc32)cc1 49792573 RRAPMUIBWQKUHS-UHFFFAOYSA-N 396.454 3.499 30 1 GGEF O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4occc4c3)n2)s1 40575771 RXMYACQZBLYQID-UHFFFAOYSA-N 382.445 3.267 30 1 GGEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 253677872 MVSNUOQYIMBCLK-RDDNRRHFSA-N 390.520 3.412 30 3 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1O 587878433 CVYRHFVMBDPZIP-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF C=C(C)[C@H](OC(=O)C=C(C)C)C(=O)c1c(OC)cc(OC)c2ccc(=O)oc12 15257276 DHOIEDGWWICFBO-FQEVSTJZSA-N 386.400 3.447 30 1 GGEF biogenic,in-vitro CN1CCN(CCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1 1857771109 ZRJOTPWGJSMAJI-LVZFUZTISA-N 392.499 3.362 30 1 GGEF CC(=O)OC[C@]1([C@@H]2C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@]34C)O2)O[C@@H]1CO 2356336038 GWONDNYOBDCCGQ-KJHUPWGBSA-N 380.525 3.470 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@@H]2OC(=O)CC(C)C 14407419 VZNFGMWFDBTXKT-KQUJQSGDSA-N 392.492 3.432 30 1 GGEF biogenic C#CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767101 IAKPHCRMDVGEBO-ODXCJYRJSA-N 399.263 3.346 30 1 GGEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@H]1O2 254074631 CVGWYDBQFQBYKB-DOEDBZELSA-N 390.476 3.001 30 1 GGEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)Cc1ccccc1 26397470 MTYVRVLHDHKHKY-SFTDATJTSA-N 396.487 3.206 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@@H]2O)CCC=C(C)C(=O)O 2356440603 IJYNRXGMDZDCJS-WFXMLNOXSA-N 378.465 3.042 30 1 GGEF CC(C)(CF)c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1 221879701 OOOSPZXUMNHXIJ-QBIMZIAESA-N 399.470 3.198 30 1 GGEF CCn1c(-c2nonc2N)nc2cncc(C#Cc3cc(Cl)ccc3OC)c21 587911510 JQDQHLAFBNWDLR-UHFFFAOYSA-N 394.822 3.145 30 1 GGEF NC(=S)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896552 OIVMCMIRQRFEHF-UHFFFAOYSA-N 392.311 3.359 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC[C@@]1(C)O[C@@H]1C[C@H]2OC(C)=O 1857556099 AFNYTVQQWSRVAJ-MBYLXDGQSA-N 392.492 3.225 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(C#N)c31)[C@H]1CC[C@H](C2)N1 100633088 RHVNCMJYFRGNIB-RDTXWAMCSA-N 377.469 3.232 30 1 GGEF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@H]1CC4=O)[C@@]31CC=C(C(C)C)OC1 2356563507 GZJZQFLMLDVBRN-MNDLPYFZSA-N 399.531 3.353 30 1 GGEF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@@H]3CC[C@@H]4[C@]5(C=O)CCCC(C)(C)[C@@H]5CC[C@@]14[C@@H]23 2356793321 HFBVZFJBCJCDQZ-WJASCDPZSA-N 390.476 3.223 30 1 GGEF CO/N=C(/c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(C)cc2)no1 653774557 OBZKCHNDQWHRTG-XLNRJJMWSA-N 383.404 3.470 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nn(CO)c2ccccc12 587890880 YKMBJJVSWKGONL-UHFFFAOYSA-N 388.254 3.003 30 1 GGEF CCn1cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587761704 CKDVYVRALIAOKP-DIFFPNOSSA-N 377.261 3.496 30 1 GGEF COC(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893749 BLSPRVTYVMSYDP-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF CN1c2ccccc2C(=O)[C@@H](/C(S)=N/c2ccc(Cl)cc2)S1(=O)=O 18066646 RZVOLUKUIALKLV-HNNXBMFYSA-N 380.878 3.331 30 1 GGEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 169341501 LLUBVGAUALLRPJ-QANIOEDFSA-N 375.465 3.235 30 1 GGEF C[C@@]1(C#N)CCc2cc(-c3c[nH]c(=N)c(-c4ccc5c(c4)CCNC5=O)n3)ccc21 1857580996 PSEXHBWDBVPGKL-DEOSSOPVSA-N 395.466 3.237 30 1 GGEF C[C@@H]1CC/C(=N\Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 101173830 YXGDFQQKNOXXIB-VYWIYRJKSA-N 381.219 3.419 30 1 GGEF C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H]([C@H](C)O)N(C)C1=O 101829289 OWLLKWVVYKECIA-NBKBZDBKSA-N 387.520 3.410 30 1 GGEF C=C(C)CNC(=O)C(C)(C)[C@@H]1C=C[C@@]2(COCOC)[C@@H](O)CC(C)=C[C@H]2C1 84704019 QIGHDAFCAFANST-GHDARCQNSA-N 377.525 3.215 30 1 GGEF O=CC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882450 ANIXYUONGAAMAW-UHFFFAOYSA-N 388.250 3.014 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1[N+](=O)[O-] 587262129 OUVMFQSTSCKFBF-UHFFFAOYSA-N 379.159 3.321 30 1 GGEF COc1ccc(/C=C2\CN(CC(=O)O)c3ccc(C)cc3C2=O)c(OC)c1OC 103208798 KQFIMUZVBPRWIU-XNTDXEJSSA-N 397.427 3.192 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3Cl)n1)CC2 113844128 IPTUCKHDHNGQHC-OAHLLOKOSA-N 395.850 3.280 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cnc(Cl)[nH]c-2n1 587086586 DMYOBRRYZRJOHG-UHFFFAOYSA-N 398.597 3.040 30 1 GGEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587881647 VEMNYZGWYHQLSY-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Nc1ncnc2scc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587898212 FAKJQOGLMVYEPL-UHFFFAOYSA-N 391.283 3.291 30 1 GGEF O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863668 IHZHFIKEGVXLHF-UHFFFAOYSA-N 397.232 3.070 30 1 GGEF C=C1/C=C(/C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1 169305965 LCMZUWGOWDQRBC-ZLQYXBEGSA-N 378.509 3.363 30 1 GGEF Cc1cc2ncn(-c3nc4ccccc4nc3[C@@H](C#N)S(C)(=O)=O)c2cc1C 1633729 GTDCBXFXPAKOLN-GOSISDBHSA-N 391.456 3.195 30 1 GGEF O=C(CCCCCNC(=O)NC(=O)/C(=C/c1ccccc1)c1ccccc1)NO 59260276 YBCCWUFALLZBCH-KNTRCKAVSA-N 395.459 3.119 30 1 GGEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@H]2[C@@H]3[C@@H](CC[C@](C)(C#N)[C@@H]3O)[C@@](C)(C#N)C[C@H]2O)O1 2356690593 DHWCRSNZCPDTKZ-SPHAHBDWSA-N 399.535 3.302 30 1 GGEF COc1ccc(COc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1OC 40917608 ZMHZTWVVIRYIQX-DEOSSOPVSA-N 393.483 3.091 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCOCC1 95668046 WMFNBUOETDZNHU-FSSWDIPSSA-N 394.446 3.098 30 1 GGEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1 145552017 GPAJMPPOAYJSIV-OAHLLOKOSA-N 385.475 3.491 30 1 GGEF CN(C)C(=O)c1ccc2c(c1)[C@](CC#N)(c1cccc(OCC(F)F)c1)NCC2 962926463 OZXFQTXVCJKIOK-QFIPXVFZSA-N 399.441 3.335 30 1 GGEF Cc1c(F)ccc2c1[C@@](C)(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)NCC2 962095278 WPRXOFQDDWUKFT-JOCHJYFZSA-N 382.288 3.238 30 1 GGEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1Br)C(C)(C)C 13806490 MNQSBFHWFZESSM-XAWGOECBSA-N 376.254 3.175 30 1 GGEF COc1cc(-c2n[nH]c3c2[C@H](c2ccco2)[C@@H](C#N)C(=N)O3)cc(OC)c1OC 169690660 YHWFWDFTIUSLKT-ABAIWWIYSA-N 394.387 3.337 30 1 GGEF CSc1cccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 169708115 XGWAPHKEVYMWBD-LJQANCHMSA-N 393.530 3.317 30 1 GGEF C[C@](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O 169708138 LHOOAJOXNNJDNY-SFHVURJKSA-N 399.871 3.387 30 1 GGEF N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccc(F)c(F)c4)C[C@@H]3F)[nH]c2c1 2356704237 MCPORUXQERZWMA-QFBILLFUSA-N 386.377 3.452 30 1 GGEF CC(=O)OCC=C(CO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1O[C@]12C 2356769649 KSFPKPWLSKMJRE-QITLPRDUSA-N 380.525 3.229 30 1 GGEF CO[C@]12CCCC[C@@H]1c1ccc(F)cc1/C2=N/OC[C@H](O)CNC(C)(C)C 34801621 HRBIWFBRCHMSNN-AJLAAPAASA-N 378.488 3.352 30 1 GGEF C[C@@H]1CC/C(=N\Nc2ccccc2C(F)(F)F)c2ncc(C(=O)O)c(=O)n21 40466434 GTEXBZLZXNBKTL-MFGCIEOTSA-N 380.326 3.131 30 1 GGEF CCc1ncnc(N2CCC(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1 148854024 LPGOIQYONPWJMY-UHFFFAOYSA-N 375.398 3.195 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O 473166263 FVNBSBGNENHAFN-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1C(=O)O 587889834 ZHXFZOICHSBYHK-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)[C@H]1CC=C[C@@H]21 587277115 PHUYYJBGXQHOTA-PEBVRCNWSA-N 398.386 3.139 30 1 GGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(C#N)ccc12 587789253 ARCFWDFWTGNWIN-YYSFKGJASA-N 386.224 3.190 30 1 GGEF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(C#N)cc3[nH]2)CC1 5963015 UPIYXGWFALWDAQ-UHFFFAOYSA-N 388.475 3.217 30 1 GGEF Cc1ccc(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2C)cc1C 17836478 HUKGSFITHFXNIA-BMCXAMSBSA-N 379.489 3.047 30 1 GGEF COc1ccc2c(CC(C)(C)NC[C@@H](O)COc3ccccc3C#N)c[nH]c2c1 28127536 HKTFLXRFWACSPB-GOSISDBHSA-N 393.487 3.399 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@H]2C(C)=CCCC(C)=CCC[C@@]1(O)COC(C)=O 2356535645 GLJMBPCZLHLZOZ-DNVBULBTSA-N 390.476 3.003 30 1 GGEF Cc1ccc(/C(=N/O)NCCN2CCCCC2)c(OCc2cccc(F)c2)n1 72184330 UDUYCRULOLRKSK-UHFFFAOYSA-N 386.471 3.319 30 1 GGEF CCC[C@]1([C@H](NC(=O)OCC)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49072921 UYKKKKZFJXOHIF-NQIIRXRSSA-N 399.447 3.115 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)/C=C/C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O 140945455 IXYWHKVYGVAWAE-WWUULAEOSA-N 392.835 3.298 30 1 GGEF CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO 95898046 FHQNTJUBGIRGFL-YPAWHYETSA-N 379.504 3.389 30 1 GGEF N=c1[nH]c2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2c(Cl)[nH]1 586911426 YCBJNGKCJSKZEQ-CQSZACIVSA-N 377.876 3.020 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCC2=O)c1 587882340 VRVAXHISGHVVJV-UHFFFAOYSA-N 387.266 3.441 30 1 GGEF COc1cc(/C=C/C(O)=C/C(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 103544440 HBIQXNIGKLGXTQ-BMIMBMKZSA-N 386.400 3.263 30 1 GGEF biogenic,in-vitro C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(OC)cc1OC 103876361 VJHREDZAOXMKSZ-ATPAHOSSSA-N 399.403 3.115 30 1 GGEF C=CCCC[C@H](O)C[C@@H]1CC[C@]2(CC[C@H](C)[C@H]([C@@H](O)CC=CCCO)O2)O1 2356739689 UFINFOBIPVLSLP-PCPGVINSSA-N 382.541 3.474 30 1 GGEF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@@H]3CC[C@@H]4[C@]5(C=O)CCCC(C)(C)[C@@H]5CC[C@]14[C@@H]23 2356793319 HFBVZFJBCJCDQZ-GJXZKRPASA-N 390.476 3.223 30 1 GGEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)CC[C@H]3O)=CC2=O 14723467 CAEKPXPCBHMMGC-CQSZACIVSA-N 378.380 3.187 30 1 GGEF biogenic C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F 253648887 XYDNPTJGIVWGBA-GOYXSIDFSA-N 378.484 3.005 30 1 GGEF CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473170923 STNULZSXEPGCMT-KRWDZBQOSA-N 396.896 3.205 30 1 GGEF C[C@H](CN)Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879558 UPQZPUGKVZHEJC-CQSZACIVSA-N 391.298 3.430 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1S(N)(=O)=O 587914042 UMBWZMMLIBKMBN-UHFFFAOYSA-N 389.782 3.415 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=CC(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356737840 JMTHLUHBEVAPSO-MBSMBMGWSA-N 398.499 3.341 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)c1ccccn1 95897835 VXLVCMBFNRIAOQ-FSSWDIPSSA-N 387.414 3.380 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](OC(C)=O)[C@@]21C 2356429273 QBQNQLFIKUUYCI-QGABBXNOSA-N 378.509 3.434 30 1 GGEF CCOC(=O)c1cc([C@@H]2CCN(c3ccccc3)C2=O)c(C(=O)/C=C(/C)O)[nH]1 102957491 ZPCWZHVQKBCJTQ-HVCHUGMYSA-N 382.416 3.356 30 1 GGEF C=C1CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@@H](C1)O[C@H]2[C@H]34 2356802303 SBXMFEOGOJEIPF-GTGSTNGMSA-N 378.509 3.100 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C=CCC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255270862 UANBPOFVSIOQIA-WJOMKSSHSA-N 398.499 3.341 30 1 GGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(C#N)ccc12 587793722 KTNQGYWOLODXDL-NIVTXAMTSA-N 386.224 3.190 30 1 GGEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(=O)(=O)NC 587918104 ALVDQXAJOXMRHU-UHFFFAOYSA-N 379.865 3.055 30 1 GGEF COC(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2n1 586911513 ZSUTWWJWLKZGIF-IBGZPJMESA-N 385.464 3.394 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cnc1Cl 587880864 BPCDQYHGKCSBJK-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(Br)cc1 103538506 VINBJGVDIQRNJO-MNWMYKRDSA-N 376.214 3.103 30 1 GGEF N#Cc1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1 28823833 JIHFKASOSYQECO-BEFAXECRSA-N 395.388 3.364 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O 587907225 HICBJVLCPJWOMA-UHFFFAOYSA-N 397.814 3.209 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@@](C)(O)CCC=C(C)[C@H]2OC(C)=O 2356529783 RRXAEZZJPPNOCX-ATUYINLCSA-N 390.476 3.001 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)CC=C(C)C)C1=O 6031901 HVPDKSONVUABMQ-AVKZDSLQSA-N 386.444 3.447 30 1 GGEF biogenic,in-vitro N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccc2o1 210936220 OCSYPKAFNVRUIM-UHFFFAOYSA-N 389.367 3.026 30 1 GGEF COc1cc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)ccc1O 49089919 APJJWSCNUDCLSE-REZTVBANSA-N 375.479 3.410 30 1 GGEF COP(=O)(OC)C(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 263591102 AERFIKUZZQYUPT-UHFFFAOYSA-N 382.378 3.121 30 3 GGEF COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1[N+](=O)[O-] 653794078 HVVSBUHLMALFCZ-KPKJPENVSA-N 385.372 3.452 30 1 GGEF N#Cc1ccc(F)c(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)c1 150138884 GBVOJAIZQAGSGZ-HXUWFJFHSA-N 391.406 3.001 30 1 GGEF C=CC[C@]12C[C@]34OCOC3=CC(=O)[C@@]41[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356420547 FQBJZTADXLWGBG-FIPAJIEJSA-N 382.412 3.320 30 1 GGEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(C(N)=O)c1 113411275 COFLIQPKLPXTBO-MRXNPFEDSA-N 378.472 3.041 30 1 GGEF C#Cc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1 28868962 CQLNLMLQKSNCPW-UHFFFAOYSA-N 391.515 3.009 30 1 GGEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNC)c(OC)c1 43450414 WQCGFSJYZBLDLZ-SFHVURJKSA-N 380.529 3.021 30 1 GGEF O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2cccs2)cc1 40933217 HBEDNENASUYMPO-IBGZPJMESA-N 393.468 3.437 30 1 GGEF N#Cc1nc(NCc2ccc(-c3cccs3)cc2)c2ncn(CCCO)c2n1 40955349 AGTNMLSQZUWRFQ-UHFFFAOYSA-N 390.472 3.421 30 1 GGEF CN1C(=O)[C@@H]([N+](=O)[O-])[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587511809 JESYILDZICNELB-IRLDBZIGSA-N 392.411 3.048 30 1 GGEF N#Cc1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2c1 587890501 JYQBHXNKZHZRPO-UHFFFAOYSA-N 383.238 3.223 30 1 GGEF COCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466579 DTVXBNDIMDRBBV-SFHVURJKSA-N 380.469 3.228 30 1 GGEF C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@@]1(O)CN2CCC1CC2 27707039 FDTPDCGRDPYHTO-RUZDIDTESA-N 394.559 3.024 30 1 GGEF COc1cccc2c(=O)c3c(OC[C@]4(C)CO4)cc(OC[C@]4(C)CO4)cc3oc12 140069796 NTYQDZHWCMEGAD-FGZHOGPDSA-N 398.411 3.290 30 1 GGEF CO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O 96933290 PKJMKVUVJHKWBS-TWVDJZNCSA-N 378.509 3.292 30 1 GGEF N#Cc1nc(Cl)cc2nc(-c3cncc(I)c3)[nH]c12 587184093 DJUONMWFBVZXFI-UHFFFAOYSA-N 381.564 3.150 30 1 GGEF O=C(O)Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894352 ZRPIFWQHBNAPIE-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCCCO)c1 587882284 SHYFCUXPLKUJSE-UHFFFAOYSA-N 392.282 3.465 30 1 GGEF CCOC(=O)c1nn(Cc2ccc(Br)cc2)c(OCC)c1C#N 587875417 FFXXBNCVFIACHQ-UHFFFAOYSA-N 378.226 3.141 30 1 GGEF Cc1ccc(F)c(C(=O)Nc2ccc(C#Cc3ccc4nc(N)cn4n3)cc2)c1 1772585811 XVHXHKROMDBDGP-UHFFFAOYSA-N 385.402 3.411 30 1 GGEF CC1(C)CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccccc4)n3)[C@@H](C#N)C2)C1 222975292 XLRCGKVRLMMXGE-AYBZRNKSSA-N 392.507 3.301 30 1 GGEF N#CCCN1CCC(n2c(C[C@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1 95562530 WKQIRKOOEYBXBJ-MRXNPFEDSA-N 378.480 3.185 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95896241 DFXWGRNHAPTZTD-CQOQZXRMSA-N 383.451 3.170 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2nnc3c(O)ncnc32)cc1 587906069 QIWLMKAPIYDWBJ-UHFFFAOYSA-N 391.818 3.037 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(S)c([N+](=O)[O-])c1 587897164 VZZPCQBOHWHXHP-UHFFFAOYSA-N 396.255 3.296 30 1 GGEF CC(C)[C@H]1C[C@H](COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1 209705281 UXFRLCSTYRJUCE-DENIHFKCSA-N 390.483 3.420 30 1 GGEF COc1cccc(-c2csc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c2)c1 82065254 TVOOEGZBKYQRIA-KRWDZBQOSA-N 385.489 3.208 30 1 GGEF CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](c2ccc(N)cc2)O1 40423026 BCMOFUJWFUDLJX-WNSKOXEYSA-N 391.423 3.428 30 1 GGEF CC(=O)OC[C@@]12[C@@H](O)C[C@H](C)[C@@](C)(CC(=O)c3ccoc3)[C@@H]1CC[C@H]1O[C@]12C 238773202 VBEPKLODQJEUBJ-CVBDIMQFSA-N 390.476 3.376 30 1 GGEF C=CCN(CC=C)CCCCn1cnc2c(=O)nc(Nc3ccccc3)[nH]c21 13644880 VKFKZKOLOJWSKL-UHFFFAOYSA-N 378.480 3.317 30 1 GGEF N#Cc1cncc(Oc2ccc3c(c2C(F)F)[C@H](O)C(F)(F)S3(=O)=O)c1 1857747047 ASNDCRBLPOKXJR-ZDUSSCGKSA-N 388.298 3.097 30 1 GGEF COc1ccc(Oc2cccc([C@H]3C4=C(CNCC4=O)Nc4n[nH]cc43)c2)cc1 118042220 YNULELVUDUIQRP-HXUWFJFHSA-N 388.427 3.194 30 1 GGEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3CNCCN3)cc2)c1 27200414 FIFIFHHKQXWADB-GOTSBHOMSA-N 390.531 3.357 30 1 GGEF COc1cccc(-c2ccc(-c3cccc(Cl)c3)n2CC(=O)N=C(N)N)c1 29039739 BNPRKQMBIWQCCD-UHFFFAOYSA-N 382.851 3.284 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C(=O)OCc3ccccc3)C[C@H]1C#N)O2 587393226 GTCHOHHYOOQUCH-ZHRRBRCNSA-N 391.427 3.073 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(N2CCN(C)CC2)c1 587903783 PRQCOYRFYKYBCL-UHFFFAOYSA-N 384.863 3.198 30 1 GGEF COC1=C(OC)[C@@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)c2ccccc2C1=O 963614209 WVEQRAYTHNNXEJ-ZAMGYDSWSA-N 395.455 3.182 30 1 GGEF N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1 168595417 ZVCWEEOZDQVHGO-ZDUSSCGKSA-N 381.379 3.025 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]12 2356632443 BNJXCVJHJPMDGV-XNIBCGMJSA-N 394.508 3.161 30 1 GGEF CC(=O)[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(-c2ccccc2)c1 82061635 MAXXIYMCBQZQHY-LEWJYISDSA-N 391.471 3.095 30 1 GGEF C#C[C@@H]1CCC[C@@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151305 SWFLAEUIFSXPNH-BBEGDGIKSA-N 376.478 3.408 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=CC(=O)[C@H](O)CC1 2356606074 BVKOTAZOMFVYMH-SMLXAWGOSA-N 399.531 3.141 30 1 GGEF CC1(C)C2=Nc3ccccc3[C@@]23C[C@@]2(NC(=O)O3)[C@H](C#N)N3CCC[C@@H]3C[C@H]12 2356631724 MJAHQBSZAYUSFL-PEHCJVNRSA-N 376.460 3.253 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C(=O)C=CC(=O)C(=O)CC1 2356744004 UQJRPHZVSNESQX-KYDIXZHGSA-N 397.515 3.349 30 1 GGEF CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21 36286532 BTAAUCXCDDCOHW-UHFFFAOYSA-N 388.464 3.442 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCOCC1 95668547 NSGKBVMQVRWKBX-BHIFYINESA-N 394.446 3.098 30 1 GGEF CC[C@H](/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO 96086373 BKSPTJGGAGGDSV-QVOLLGHISA-N 381.428 3.323 30 1 GGEF CCCCCCCCN=c1nc(N)c2ncn(Cc3ccccc3)c2c(N)n1 653842851 NMGDQHUPSFOWTK-UHFFFAOYSA-N 379.512 3.300 30 1 GGEF COC1=C(OC)[C@@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)c2ccccc2C1=O 963614205 WVEQRAYTHNNXEJ-JCQPUDPBSA-N 395.455 3.182 30 1 GGEF O=C(NO)c1ccc(N[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 169089679 BVYKJJVMJBRGCE-HNNXBMFYSA-N 380.231 3.330 30 1 GGEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N\O)cc2/C1=N\O 101658904 VNKDWVYACUXTCR-OEOFUSTESA-N 399.204 3.224 30 1 GGEF Cc1ccc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C#N)CC2)cc1 1911579647 FBCLCJGHHDLWLY-UHFFFAOYSA-N 391.563 3.187 30 1 GGEF CC(C)O[C@@H]1C=C([C@H](O)c2ccc(F)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 28656141 GUDNNFPAYUGYBL-FGTMMUONSA-N 394.439 3.094 30 1 GGEF N#C[C@@H](c1ccnc(NCCCn2ccnc2)n1)c1nc2ccccc2s1 38445771 MRTFHTIQARUYFQ-AWEZNQCLSA-N 375.461 3.440 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2nccc12 587891275 WEUNEDYZAOOCPO-UHFFFAOYSA-N 388.254 3.360 30 1 GGEF N#Cc1n[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888090 CNPVHJLTBJBAAV-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF CN(C)/C=C1\C(=O)CC[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962636376 NTTCAXXXIAFFAG-CUCSPVLUSA-N 387.527 3.437 30 1 GGEF O=C1C(Oc2ccc(O)cc2)=C(Oc2ccc(O)cc2)C(=O)c2ncccc21 1857642762 RIGVMAYRBNHZDF-UHFFFAOYSA-N 375.336 3.241 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356292132 LTSUHZVLAVIGAM-DRRHNWJESA-N 376.836 3.394 30 1 GGEF CC[C@]12CCCN3CC[C@]4(c5ccccc5N(OC(C)=O)[C@@H]4[C@@H](C(=O)OC)C1)[C@H]32 2356447318 OFMSIOISDQGMNQ-JMXIGGHKSA-N 398.503 3.049 30 1 GGEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356868020 PZEIRMABYGRNGV-ACRUOGEOSA-N 381.544 3.452 30 1 GGEF C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 38394567 POVHJBCPTKTTDX-CPFSXVBKSA-N 394.196 3.168 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C\CC[C@]2(COC(C)=O)O1 195505399 KMXSIXIXRFATQL-IKVQTDPJSA-N 390.476 3.352 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](O)C[C@@H](OC(C)=O)[C@@]21C 238754538 QBQNQLFIKUUYCI-JDQAEWLXSA-N 378.509 3.434 30 1 GGEF C/N=C1/N[C@H](c2cccc(NC(=O)c3ccco3)c2)CN1C(=O)OC(C)(C)C 473120555 OIOGSPWBPGMPGZ-HNNXBMFYSA-N 384.436 3.399 30 1 GGEF CCCCCCCCCCCCCCCCNC[C@@H](O)[C@@H](O)[C@H](O)CO 653773245 IPCCMQWSEUDYFD-NJDAHSKKSA-N 375.594 3.132 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)c(OC)c1 587904002 YNLYBOAVYLOWNA-UHFFFAOYSA-N 385.847 3.229 30 1 GGEF O=C[C@H](Oc1ccc(Cl)cc1)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233223 TXTMSUBPXHSZOD-UFYCRDLUSA-N 396.830 3.175 30 1 GGEF COC(=O)[C@]1(CC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963095706 DAXQXDOVYUKYNF-XXBNENTESA-N 392.430 3.359 30 1 GGEF CN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccc(O)cc4)cc(c23)C1=O 1772625564 XDPFJFOVXKXQSB-UHFFFAOYSA-N 384.435 3.103 30 1 GGEF O=C1C=C/C(=C/NN2CCN(C3c4ccccc4-c4ccccc43)CC2)C=C1O 13118244 VSKOGGYCHLGBFI-MSUUIHNZSA-N 385.467 3.343 30 3 GGEF C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857614601 QTCUERDGVMTVMO-GOSISDBHSA-N 389.333 3.217 30 1 GGEF CCO[C@@H]1C2=C(C(=O)[C@]3(C)C(=O)C=C(C)[C@@H]23)[C@@]23CCCC(C)(C)[C@H]2[C@H]1OC3=O 2356477731 FUCXDKONOSGQMZ-VANBXEJUSA-N 384.472 3.174 30 1 GGEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2[N+](=O)[O-])C2CCNCC2)cc1 1911585558 DUKVZZHLOIZUPT-MDZDMXLPSA-N 390.443 3.260 30 1 GGEF CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)C(=O)O1 28709356 LDNKPUPPXNUOIG-BESKYLIDSA-N 378.428 3.352 30 1 GGEF C[C@H]1CC[C@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1 72183723 RHOOOFDCTYFPPD-IIEDYDQKSA-N 378.436 3.463 30 1 GGEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC1 72103732 OWLDFJVDKINGSU-QJOMJCCJSA-N 391.374 3.173 30 1 GGEF CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C#N)cc1C#N 45320706 SAPYMAGZLJWDRG-UHFFFAOYSA-N 389.463 3.039 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCOCC1 95668555 NSGKBVMQVRWKBX-YPAWHYETSA-N 394.446 3.098 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1C(=O)O 587877994 LRBALCIXJYHLCQ-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF N=c1[nH]c2c(F)ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587896137 ODIYDXVWZDOCEB-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF COc1cc2c3c(c1)O[C@H](c1cccn1-c1nccc(OC)c1C#N)[C@@H](C2)C3=O 587432905 ZYZGCLGISFMIRL-QKKBWIMNSA-N 387.395 3.250 30 1 GGEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1/NC(=O)C(=O)NC1=O 209969623 DNBYIRPIGWYFFR-LDADJPATSA-N 391.471 3.254 30 1 GGEF COc1ccccc1-c1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95896142 YNIGVYRTJSNRIP-URVUXULASA-N 376.456 3.341 30 1 GGEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(SC)n1 587896203 KOAZJEWFYBBWOC-UHFFFAOYSA-N 396.299 3.224 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cnc(C#CCO)c(NC(=O)C(C)(C)C)c1 587908907 FAHXQRSOZDONLI-UHFFFAOYSA-N 396.874 3.472 30 1 GGEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 1857652987 NHIQEXKBDFVXBC-OAQYLSRUSA-N 390.439 3.499 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC3(N)CC3)c(C)c2)cc1 113412114 KXLFVMSIZKGREN-GOSISDBHSA-N 376.500 3.332 30 1 GGEF CC(C)(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 27310364 BOLCGBQAKSTBLH-PMACEKPBSA-N 396.487 3.254 30 1 GGEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccco1 72123551 IHFGIQPNVHHNGM-CQSZACIVSA-N 380.857 3.020 30 1 GGEF N#C[C@H](Cc1ccc(OCc2ccccc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323836 ODYJNVQNAFLEJI-WEMPKCCASA-N 393.462 3.096 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)CC/C=C(\C)CO)C1=O 33954404 CHECMYQEPPEBEW-MMRILZFCSA-N 386.444 3.449 30 1 GGEF in-vitro COC(=O)/C(=C1/OC(O)=C(c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1 40847020 ZBPAJHNLYKPXRJ-HTXNQAPBSA-N 382.368 3.114 30 1 GGEF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)CC#N)cc3)C2)cc1 142315541 ORAADFKHPHHPEG-INIZCTEOSA-N 379.460 3.444 30 1 GGEF O=Cc1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12 587891181 RLXNZUFKQMBJRR-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(CO)c(F)c1 587892782 YPQXFHNXJIKNMJ-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF CCOc1cc(/C=C\c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1OC(F)F 587129016 AMURVOOHLBHVOJ-XQRVVYSFSA-N 382.330 3.267 30 1 GGEF CCN1C(=O)N(c2ccccc2)[C@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@@H]21 1857763426 FFXQRSNHHWEXKO-WUKIHTMNSA-N 391.500 3.490 30 1 GGEF COc1ccc2[nH]c(C)c/c(=N/N=C\c3cc(OC)c(OC)cc3OC)c2c1 64599921 LTIJPUGKPQSJFP-UUYOSTAYSA-N 381.432 3.446 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356570732 UANBPOFVSIOQIA-NMFLDQOASA-N 398.499 3.341 30 1 GGEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Cl)cnc1Cl 221637406 QNKDUXBBFBFRMK-UHFFFAOYSA-N 392.132 3.216 30 1 GGEF CC[C@H](C)[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 238750831 KOMWQYMOXRULMO-ONEFTUAMSA-N 396.480 3.173 30 1 GGEF COc1ccc(Cl)cc1C#Cc1[nH]c(=N)ccc1I 587917141 CAUPGXLLFSOXJL-UHFFFAOYSA-N 384.604 3.161 30 1 GGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(C#N)ccc12 587793720 KTNQGYWOLODXDL-DYBLOJMWSA-N 386.224 3.190 30 1 GGEF COC(=O)C1=C(Nc2cccc(OC)c2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772632059 YJJKADFKGSFBPI-SXGWCWSVSA-N 391.383 3.008 30 1 GGEF Cc1cccc(NC(=O)c2cccc(N3CCc4nc(CS)ncc4C3)n2)c1 169710087 UJMIEBMNAZBYPR-UHFFFAOYSA-N 391.500 3.425 30 1 GGEF O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1C/C(=N\O)C(=O)N1c1cccs1 1911573646 ABRCUVAJIWIZPZ-DZUMZMOTSA-N 398.271 3.307 30 1 GGEF CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C 1911576838 RWHOYIGMJVFHBE-ICSRJNTNSA-N 390.524 3.300 30 1 GGEF C=C[C@@](C)(O)[C@H](C[C@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@@]21C)OC(C)=O 85643612 OBNAQLNMMYXKOK-WSRFSEFUSA-N 380.525 3.418 30 1 GGEF biogenic,in-vitro C=C(C)C(=O)OCCOc1ccc(O)n1-c1cccc(C2=NC(C)(C)CO2)c1 587935586 NVVJNJMHCSZCDU-UHFFFAOYSA-N 384.432 3.236 30 1 GGEF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=CCC[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1C(C)C 2356458468 OBTMSZCOALAQMT-DPAHKSBWSA-N 394.508 3.327 30 1 GGEF CC[C@H]1C(C)=C[C@H]2C[C@H](C)[C@H](O)[C@H](CC)[C@@H]2[C@@H]1/C(O)=C1/C(=O)N[C@@H](C)C1=O 238741212 KTPOKQIHMGTZDC-VBAVWVPHSA-N 375.509 3.148 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587731040 HFPFVXFVLGSLGT-QAGHZCBJSA-N 383.261 3.431 30 1 GGEF CN1Cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2C1=O 587888588 OEGIFTWJLBIEBZ-UHFFFAOYSA-N 387.266 3.289 30 1 GGEF CS(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895770 IUWCXSIMIDBGIE-UHFFFAOYSA-N 396.295 3.107 30 1 GGEF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCC#N 4207547 LBSBRAVMPRKCGZ-PKOBYXMFSA-N 383.835 3.470 30 1 GGEF CC[C@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2)C1=O 138252098 VSLZFFVKYRPVOQ-NRFANRHFSA-N 399.468 3.173 30 1 GGEF CC1CCN(c2ncc(C(=O)NCC3CC3)c(-c3ccc(C#N)cc3)n2)CC1 82158548 LBAFASJVPXXMIS-UHFFFAOYSA-N 375.476 3.391 30 1 GGEF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O 238746718 SCABSDJTZPTGMT-AVONXAARSA-N 392.492 3.273 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@@]3(C)[C@H](OC(=O)CC(C)C)[C@H]12 238778251 NIDWPWZFCXNRLD-POGPBNCUSA-N 390.476 3.494 30 1 GGEF CCCCCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5 473117279 YFNREDITTYUZBJ-QVGHQYEOSA-N 399.531 3.476 30 1 GGEF CCCCCCCCCCCCCC(=O)C1=C(O)[C@@H]([C@@H](O)C(=O)O)OC1=O 2356343381 NIYLVPFPYGJVPN-MSOLQXFVSA-N 384.469 3.440 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCC4)C3)n2)cc1 113412290 SUWZSHPUSRMUGI-SFHVURJKSA-N 388.515 3.324 30 1 GGEF CN(C)CCn1c([C@H]2C[C@@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120425 KKLRZFCXMVBPRB-UUWJFWACSA-N 390.487 3.388 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1F 587893275 PKBSBKOGHJHIOY-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF COC(=O)c1cc(C)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587890161 SMMPKHGVVQUBPI-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF NC(=O)c1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892690 XVVALPPFQPBMQS-UHFFFAOYSA-N 397.208 3.081 30 1 GGEF COc1cc2c(cc1OC)[C@@](C)([C@@H]1OC1(C)C)N(C(=O)c1ccccc1N)CC2 963147229 BNECHLWLLNYPNY-GGAORHGYSA-N 396.487 3.377 30 1 GGEF C[C@@H]1C[C@H]2S[C@@H]2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169298791 XWJDXDGGORWTHF-WSGSENCDSA-N 380.849 3.408 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@]3(C)C[C@H]12 2356384640 VCTPXYJLUDNLSJ-JVMZHYLRSA-N 392.492 3.430 30 1 GGEF CCCCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO 147362903 JSLJXGGWCIEQGT-UHFFFAOYSA-N 382.511 3.015 30 1 GGEF CCOc1ccc(-c2nn(C(=O)CS)c(=O)c3ccccc23)cc1OCC 587669251 CJIULYYUYBXSNQ-UHFFFAOYSA-N 384.457 3.431 30 1 GGEF COc1ccc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880157 SEOMMYHQWOMZFF-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\N4C(=N)SCC4=O)C[C@H]3[C@@H]1CC[C@@H]2O 169323979 PKCKNJXHPDUORF-NAQMANCOSA-N 399.516 3.281 30 1 GGEF C[C@]1(C#N)CCc2cc(-c3c[nH]c(=N)c(-c4ccc5c(c4)CCNC5=O)n3)ccc21 1857580997 PSEXHBWDBVPGKL-XMMPIXPASA-N 395.466 3.237 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@@H](C(=O)OC)[C@@]1(C)CC[C@H]2O1 2356396022 ZACPWGHMKVROGF-KAPSBNDVSA-N 392.492 3.323 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@H]12 2356527157 XMTJEDUWRNHIIT-VRRLNDPFSA-N 390.476 3.003 30 1 GGEF C=C1[C@@H](OC(=O)[C@H](C)CC)CC2=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356633334 UOSPANIJYZDROZ-RFSLAMMXSA-N 388.460 3.272 30 1 GGEF CO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCF)c2cnccc21 42989849 UMHGEVBTISKYKG-LYBHJNIJSA-N 381.411 3.078 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2F)C1 95595431 LDLUPFLWZMALFG-IXBOPPFXSA-N 387.430 3.352 30 1 GGEF N#Cc1nc(Cl)cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587148596 IXDRGECJZYJPLY-SNVBAGLBSA-N 387.777 3.277 30 1 GGEF CC#CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802503 VTUQYCVMUHHIIX-UHFFFAOYSA-N 390.535 3.101 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@@H]1C2 29487009 GSTYJRWRSMNLET-BQRMZNRMSA-N 382.504 3.100 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]12C 27554857 ZKZMDXUDDJYAIB-VTNJRNCZSA-N 378.509 3.434 30 1 GGEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1CCO 2356847249 OVFLBUBMFUWQCS-LRTDBIEQSA-N 391.895 3.006 30 1 GGEF O=C1NC(=S)N=C(O)/C1=C\c1ccc(/C=C/C(=O)c2ccccc2F)cc1 84597548 DTPFSAUWANRKQW-MDZDMXLPSA-N 380.400 3.476 30 1 GGEF C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2OC(C)=O 238777507 OLEWIVTYEADTEE-YNRTXSJUSA-N 384.428 3.372 30 1 GGEF COc1cccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)c1 1857766268 JRBAJUGLMANFEG-BQYQJAHWSA-N 379.416 3.466 30 1 GGEF C=CCN1C(=O)CSc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc21 3040920 RIYHAQWHBWKIKS-UHFFFAOYSA-N 395.528 3.173 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(C)C)[C@H]12 2356435773 OPPJRRHVTZBWTQ-HCXYKTFWSA-N 376.449 3.270 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)C=C[C@@](C)(O)COC(C)=O 2356488858 BMMACXIDZCGXSC-LEFDEBKBSA-N 376.493 3.356 30 1 GGEF COc1ccc(-n2nc(C#C[C@H](C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1 28098308 YZGUSJRDXUSEBT-INIZCTEOSA-N 390.443 3.366 30 1 GGEF CC(C)C[C@H](NC(=O)c1cc(-c2ccncc2)c(Cl)s1)C(=O)NCC#N 82065581 DDJWMHOOYSOZJC-AWEZNQCLSA-N 390.896 3.248 30 1 GGEF Cc1ccc(/C(COc2ccc(Br)cc2)=N\NC(N)=S)cc1 473112602 FPEKJVLSBFDPEY-CYVLTUHYSA-N 378.295 3.374 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1[N+](=O)[O-] 587888272 JLQBTLFGBMUBDO-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CC(=O)C(=C1SCCCS1)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962913140 QRWLTXBDWQQLIT-KBXCAEBGSA-N 381.494 3.311 30 1 GGEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)CO)[C@@H]2[C@H](OC(C)=O)C[C@@]1(O)C3 2356331064 VAXDNENIVKCKGW-HPWBSTQBSA-N 390.520 3.029 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)[C@@H](C)CC 2356557730 ZIAKXVCANFJVSV-KGZHVNODSA-N 392.492 3.432 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)C=CC=C(C)CO)C1=O 2356589592 KRJVRTQHLJDFAL-DMZKTXOQSA-N 384.428 3.225 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1 587917640 OHSLEDMMZGPNET-UHFFFAOYSA-N 392.860 3.385 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385568 DMTPIRIOFCTIFI-VGOFRKELSA-N 378.428 3.449 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCCC(=O)O)cc1 587917382 IURDMTZDURDYQU-UHFFFAOYSA-N 392.860 3.387 30 1 GGEF COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C)CC3)c2)c(OC)c1 1857546958 IVXXOWNANLKDHA-BQYQJAHWSA-N 382.460 3.057 30 1 GGEF COc1cc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC 1857556722 MZYJIEFDXWTJKL-UUYOSTAYSA-N 380.485 3.382 30 1 GGEF C[C@@H](CCOc1ccc(/C=N/O)cc1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857558905 CSLOLDWDZXBAQC-DTVDJLOLSA-N 397.479 3.040 30 1 GGEF CC[C@H](C)NC(=O)c1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C)cn12 1857612027 TURLTMIZEWFQBP-AWEZNQCLSA-N 375.432 3.295 30 1 GGEF COCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 40423107 IEOXQIYOOGMONS-JLHYYAGUSA-N 379.460 3.377 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2c(F)cccc2F)C1 95596490 OKVLOTNUUQZAJD-IXBOPPFXSA-N 387.430 3.352 30 1 GGEF N#Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cn1 96168809 OCJDEDDGUFIUBJ-UHFFFAOYSA-N 380.411 3.226 30 1 GGEF N#Cc1cc(Br)c2[nH]c(-c3cnc4ncnn4c3C(F)F)nc2c1 587129474 ZRFZCFCVYXNKHA-UHFFFAOYSA-N 390.151 3.239 30 1 GGEF COC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]12C 169529869 ZMRJLIHLGUOEPR-FSASGHHFSA-N 392.492 3.276 30 1 GGEF N#CCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)OCc1ccccc1 82065678 HFGJQDQJTBYVSL-GOSISDBHSA-N 393.468 3.379 30 1 GGEF CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1 45339199 ZHVWBUHPSWVAML-SFHVURJKSA-N 389.908 3.252 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587760353 XUYXFEAXQCMTGI-BMLIUANNSA-N 377.261 3.322 30 1 GGEF Cc1cccc2sc(N/C(O)=N/S(=O)(=O)n3cnc4ccccc43)nc12 1863902 DIORWCKGVSTKSA-UHFFFAOYSA-N 387.446 3.073 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCC3)n2)cc1 113233610 DWYAAFOKFUBCQN-KRWDZBQOSA-N 376.504 3.322 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)/C=C/C=C\[C@@H]1O[C@H]1C[C@H](C)OC2=O 85817039 IXYWHKVYGVAWAE-HHMAJGNHSA-N 392.835 3.298 30 1 GGEF CCCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@H](c4ccccc4)N3N2)cc1 473122724 JTZVIVSTNLFICQ-LJQANCHMSA-N 389.459 3.396 30 1 GGEF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)cc(Br)c2[nH]1 587226514 ZPGMADJDMPLADF-NSHDSACASA-N 399.248 3.281 30 1 GGEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc(F)c(F)c2)c(C(=O)OC)c1 169725523 RIVGROGLGITPDW-OAHLLOKOSA-N 386.354 3.476 30 1 GGEF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1 14594467 VOKSXQHAXBBDMM-QFIPXVFZSA-N 398.411 3.301 30 1 GGEF biogenic C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CCC(=C)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12 40393053 KEZSKLRXKBNYBG-BYVBUPAYSA-N 388.460 3.270 30 1 GGEF CC(=S)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3SC[C@@H]12 299869682 VCPUFPJVDXGAQR-IRXDYDNUSA-N 396.497 3.357 30 1 GGEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587407175 YOLAKIZRESUFKV-JLCFBVMHSA-N 385.460 3.369 30 1 GGEF COC(=O)CN(C)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1[N+](=O)[O-] 587902361 SLNVLMSMZCUYBY-UHFFFAOYSA-N 388.807 3.266 30 1 GGEF Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC1CCC1 168310650 LFBYBZUQHTWBLI-QHCPKHFHSA-N 390.439 3.150 30 1 GGEF C=C(C)[C@@H](O)CCC(=C[C@@H](CC(C)=CCOC(C)=O)OC(C)=O)COC(C)=O 2356533675 OMBKFHNXWHDAKA-RTWAWAEBSA-N 396.480 3.024 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(O[C@H]3CCN(C)C3)cc2)cc1 113413714 VHPBIALUXOSINK-UUOWRZLLSA-N 376.500 3.236 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc(O)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906649 RTQQGIWYKNEGBO-QTLGSODGSA-N 379.412 3.053 30 1 GGEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473170924 STNULZSXEPGCMT-QGZVFWFLSA-N 396.896 3.205 30 1 GGEF CCOC(=O)c1nn(C(=O)c2cc(Cl)c(O)c(Cl)c2)c(OCC)c1C#N 587876115 LCQRRGAELJNMPZ-UHFFFAOYSA-N 398.202 3.031 30 1 GGEF O=Cc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878620 MUIQCHWRMSDBJZ-UHFFFAOYSA-N 390.222 3.215 30 1 GGEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C 587889892 DXBMMOIFSNGBRO-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF COCCNc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889343 YKNKTNCHOFIOST-UHFFFAOYSA-N 392.286 3.157 30 1 GGEF CC[N@+]1(C)CC2=C(C1)/C(=C(/N)O)C(=NC(=O)Nc1ccc(Cl)cc1)S2 1772650910 ORJUZWXLUFPOJA-QFIPXVFZSA-O 379.893 3.480 30 1 GGEF C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(O)c(OC)c3)[C@@H]1C)[C@H]2OC(C)=O 2356379563 ZCLWBGXLYWCXHJ-ZUUAEQEUSA-N 386.444 3.358 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=CC(=CC(C)=O)N4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356583941 NMHIDUZCVVWJOI-UYVZPMHFSA-N 390.483 3.179 30 1 GGEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(OC)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356630896 JAMZEOSUOWUTMU-HLGJXAIUSA-N 392.492 3.486 30 1 GGEF CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cc(C#C[C@H](C)O)cs1 35983420 KFEHHZPMKZASLY-DJJJIMSYSA-N 390.468 3.310 30 1 GGEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)C[C@H]2O)cc1 40584738 JKSSIQNMGMGVEO-GRVPHDJPSA-N 385.416 3.227 30 1 GGEF CC(C)=C1C[C@H]2[C@](C)(OC=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)CC[C@]2(C)CC1=O 238784742 ZECWNWQJWMQGJY-GFAHJZQKSA-N 378.465 3.123 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)O2 587388591 FDAPQEVJWRFXLU-RBZFPXEDSA-N 376.453 3.174 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C#N)c(SCC(=O)O)nc1C)O2 587411288 YZORRCVNZLSEBS-HXUWFJFHSA-N 397.456 3.210 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3c4cccnc4c4ncccc4c3[nH]2)C1=O 587038230 FCTSYYSOLVLZNG-ZDUSSCGKSA-N 389.440 3.452 30 1 GGEF N#Cc1cc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2cc1C#N 587117528 CVIUOTSCDOTMNC-UHFFFAOYSA-N 383.293 3.225 30 1 GGEF Cc1ccc(S(=O)(=O)NN=C2C[C@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)cc1 169352485 JGRBKXVLELNSQT-IYBDPMFKSA-N 392.521 3.219 30 1 GGEF N#C[C@@H]1C(=N)N(c2ccc(F)cc2)C2=C([C@@H]1c1ccc(O)cc1)S(=O)(=O)CC2 169688580 XTWVMZXFXRJLTM-FUHWJXTLSA-N 397.431 3.282 30 1 GGEF Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 1857611655 MSNMXJGUICGVME-UHFFFAOYSA-N 385.855 3.165 30 1 GGEF CC(C)C[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1 36287336 FQUZKOFMRJWANS-LEWJYISDSA-N 381.472 3.319 30 1 GGEF CNc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587889254 IDIAEIZVCSGSAD-UHFFFAOYSA-N 393.230 3.049 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1C(=O)O 587878379 AFRJYUMIGRQZHZ-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF Cc1c(F)ccc2c1[C@](C)(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)NCC2 962095291 WPRXOFQDDWUKFT-QFIPXVFZSA-N 382.288 3.238 30 1 GGEF C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)O 11688107 ZNACXDXLLZVMDM-LZQZEXGQSA-N 387.501 3.122 30 1 GGEF CNC(=O)N(O)[C@H]1N(/N=C\c2c(F)cccc2Cl)C(=S)SC1(C)C 13142376 UYDOWVVNHQCTFT-KHEAKSIKSA-N 390.893 3.282 30 1 GGEF N#C[C@@H]1CC(F)(F)CN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2 1857572969 SVZJKAXGIPHYOI-INIZCTEOSA-N 381.382 3.216 30 1 GGEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCCN(Cc3ccccc3)C1)O2)NO 116483648 GZYLNFIIWXKNGA-LBQODKDLSA-N 392.455 3.205 30 1 GGEF CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21 28958221 WFNRSIKLRUTKMJ-UHFFFAOYSA-N 397.504 3.311 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12 2356648841 QZMGWKYDRYCVCR-OHHNFCFSSA-N 376.449 3.104 30 1 GGEF CCNC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(C)=O 199721048 RAFXAVGJRFJQPX-NJDAHSKKSA-N 399.487 3.337 30 3 GGEF O=C(C1CC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95878314 BHOIEWGBBUNIHQ-UEVCKROQSA-N 390.458 3.312 30 1 GGEF Cc1cc(C#N)ccc1[C@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623723 BTXAPRHKAOPWDE-DLBZAZTESA-N 376.334 3.454 30 1 GGEF CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1 6024417 COWPWAPHSMUXSM-HQMFNGAOSA-N 398.459 3.052 30 3 GGEF Cc1cc2ncn(-c3nc4ccccc4nc3[C@H](C#N)S(C)(=O)=O)c2cc1C 5552971 GTDCBXFXPAKOLN-SFHVURJKSA-N 391.456 3.195 30 1 GGEF C[C@]12C(=O)C=C(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](OS(=O)(=O)O)C[C@@H]12 12493791 AWUIWQRSWWITFQ-BWGYWEJQSA-N 384.494 3.448 30 1 GGEF endogenous,in-man C=C(C)/C=C/c1ccc2c(c1O)[C@](O)(c1ccc(OC)cc1)[C@@H](OC)C(=O)N2 14638651 QBZBACCGHXCJIP-KJXQILNXSA-N 381.428 3.193 30 1 GGEF C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169313930 YTZHJGKIZPAONK-QGHDJDNNSA-N 378.501 3.171 30 1 GGEF C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723471 VFGLOQVGJPDFIT-WMZOPIPTSA-N 386.404 3.335 30 1 GGEF COc1cc(/C=N/c2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc(OC)c1OC 103207870 RQODRSLLCAFVLI-UMYHVIPVSA-N 381.432 3.323 30 1 GGEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)NO)cc3)o2)SC1=S 28710840 JEMOFKHXRLPBKD-GDNBJRDFSA-N 386.454 3.453 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@@H](C)OC(=O)C(C)=CC)cc2[C@H]1OC(C)=O 2356466510 ISHULZYKQRCMJB-ZNZDAUKMSA-N 388.416 3.351 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C=C(C)C)CC[C@H]1C)[C@@H]2OC(C)=O 2356646251 VMCZNYKLNCTKIC-VZSDOWLISA-N 390.476 3.352 30 1 GGEF CC1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2cccc(C#N)c2)CC1 2356687601 UFHMQFLMJUITGH-ONTIZHBOSA-N 395.551 3.122 30 1 GGEF C=C1C=C[C@H]([C@H](C)CCC)OC(=O)[C@H](C)[C@H](O)[C@@H]2O[C@@H]2[C@H](C)C[C@H]2O[C@@H]2C1 2356800951 RGTLDDPSOUAZHT-RXSJMZQPSA-N 378.509 3.409 30 1 GGEF COC(=O)[C@H]1N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-] 36375772 WWEBOVFTBDOWQR-ROUUACIJSA-N 396.403 3.449 30 1 GGEF CCCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)NO)cc1)[n+]2C 40475010 UIIUPPPPJBSOPR-WSDLNYQXSA-N 397.528 3.160 30 1 GGEF CCOC(=O)C1=C(C)N/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)C1=O 95586360 ASYPKXPVTQNELI-RIYZIHGNSA-N 391.349 3.241 30 1 GGEF N#Cc1c(NCc2ccc(F)cc2)sc2c1CCN(C(=O)c1ccn[nH]1)C2 299866771 WUAGFWVSHPLBOW-UHFFFAOYSA-N 381.436 3.293 30 1 GGEF C[C@@H](N)[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885001 UCNUCDVMKXZXQH-ZUOKHONESA-N 391.298 3.084 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C=C(C(=O)N[C@@H](C)CO)CO2 587908787 JEAINTFKRYVMIF-AWEZNQCLSA-N 397.858 3.021 30 1 GGEF CC(C)[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)N(C)C(=O)OCc1ccccc1 587198747 MVMLEZYIZFGQFI-INIZCTEOSA-N 389.419 3.062 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)([C@@H]1CCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437614 KGJIZJCDFFUKAG-WDUKFBBWSA-N 384.432 3.104 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(O)ncnc12 587888443 HSRLYKVMCLAJBX-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CC[C@H](C(=O)O)C1 1857552994 GKHIAOHGTDTCNS-OHHQFBAHSA-N 386.423 3.258 30 1 GGEF C=C1c2c(ccc3c2OCO3)CCN(C)[C@H]1c1cc2c(cc1C(=O)OC)OCO2 2356848728 PHYBDOMOFCMYJM-HXUWFJFHSA-N 395.411 3.173 30 1 GGEF CC1(C)OC2=C(C(=O)/C(=N\O)c3ccccc32)[C@H]1n1cc(-c2ccccc2)nn1 96937846 BUXXDJNNDVPMGG-AXVPLRHPSA-N 386.411 3.467 30 1 GGEF O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)c(C3CC3)nc2c1)NO 96934293 KOGSPXQDGNAZKQ-YRNVUSSQSA-N 375.428 3.035 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2cncnc2)[C@H](CO)N3)c1 95878567 DSNYIWWXPOATMW-OYDLWJJNSA-N 397.482 3.365 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(OC)c2)[C@@H]1CO 95871667 YNNCCZKNVCPHMY-HKBOAZHASA-N 379.460 3.134 30 1 GGEF Nc1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878741 RTWWFVURYYCJBF-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cnc(I)c(O)c1 587917235 FHNZYFMSOULGLH-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF COc1ccc(Cl)cc1C#Cc1nn(C)c(NC(C)=O)c1Br 587913599 YKWGZUXAVKCIAC-UHFFFAOYSA-N 382.645 3.203 30 1 GGEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1ccncc1)[C@@H](C2)C3=O 587429716 AJOYDOWIDIXEHC-KSFYIVLOSA-N 386.411 3.356 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(C(=O)O)c1 587885657 REYAHLMJEPWPRO-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962702482 AAJLQTPMPUXPIF-FOIQADDNSA-N 387.357 3.424 30 1 GGEF C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962922723 GSWFCGPWWGSWFH-JPYJTQIMSA-N 399.535 3.172 30 1 GGEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)C[C@@H](O)[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169356109 QSSKWSLARRHYAM-BDQSHOTHSA-N 382.500 3.277 30 1 GGEF C[C@@H](Oc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1)c1ccccc1 169686532 MEPPBDPLQKRERO-FOIQADDNSA-N 391.489 3.068 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC 2356407419 XYHZPYVQGUNXAA-SHUHUVMISA-N 390.476 3.455 30 1 GGEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)c1cccnc1 82065037 OKCOJXXTWIBKMT-OALUTQOASA-N 380.448 3.104 30 1 GGEF COc1ccc(/C=N/OC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1OC1CCCC1 45254239 VFOPPVBXNMBKGL-RULQDBOMSA-N 390.480 3.003 30 1 GGEF CC1(C)CC=C(c2cc([C@@H](O)C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146939606 GEOPFJKBDKWBHT-QGZVFWFLSA-N 394.431 3.245 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)C[C@@H](O)[C@@H]12 238777127 OEFRYLWZQUPISQ-LPUUHDHWSA-N 390.476 3.001 30 1 GGEF N#Cc1c[nH]c2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587887983 AEOWRGZDFOQIIG-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(Br)nn(C)c1NC(C)=O 587913578 XNSDTGOHBQTKMP-UHFFFAOYSA-N 382.645 3.203 30 1 GGEF N#Cc1n[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885542 NOBLNWIQSWODBE-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF CN(C)CC(=O)Nc1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1 1772619355 OTCRKVFJKKKCMT-ZZEZOPTASA-N 388.518 3.011 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc(O)c3)cc2)nc1C 1857617605 PDGZTKKHVLPSJZ-AFUMVMLFSA-N 389.484 3.431 30 1 GGEF COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 35984390 KNXCHAFCSTUPHS-BEQMOXJMSA-N 395.455 3.360 30 1 GGEF C=CCN(CC=C)c1nc(NCC(C)(C)CO)nc(Oc2ccc(OC)cc2)n1 82067155 QPTFYZXVJWIOMR-UHFFFAOYSA-N 399.495 3.281 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCOCC1 95667546 NSGKBVMQVRWKBX-FKBYEOEOSA-N 394.446 3.098 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(O)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906650 RTQQGIWYKNEGBO-MBKCZMESSA-N 379.412 3.053 30 1 GGEF N#Cc1ncc2nc1OCCCCCOc1cc(N)c(Cl)cc1NC(=O)N2 14958241 UCCBARCDWWSAOR-UHFFFAOYSA-N 388.815 3.169 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)CC(C)C 139753372 VZNFGMWFDBTXKT-BDNNBPSYSA-N 392.492 3.432 30 1 GGEF biogenic CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896334 OTEJFTOCOGIGOC-UHFFFAOYSA-N 396.295 3.107 30 1 GGEF Cc1cc(C)n(-c2nc(N/N=C/c3cccnc3)nc(Nc3ccccc3)n2)n1 5091974 LZBHBPOJQALREZ-LPYMAVHISA-N 385.435 3.259 30 1 GGEF C[C@H](O)CN[C@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350599 GIAUTDREOJJTRS-YCRPNKLZSA-N 384.443 3.023 30 1 GGEF CCOC(=O)c1c(C)oc2c1c(/C=N/N1CCN(C)CC1)c(O)c1ccccc12 5510645 BHCYZOMDESKFKA-YDZHTSKRSA-N 395.459 3.358 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@H](OC(C)=O)C[C@@H]1O 2356426197 ZDDYROFVYQUUSR-ZIINTYDKSA-N 378.509 3.002 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC 2356407418 XYHZPYVQGUNXAA-NJCLPOECSA-N 390.476 3.455 30 1 GGEF C[C@H]1CC/C(=N/Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 100761274 IHQXBZZISKGVHI-BXZKHMCUSA-N 381.219 3.419 30 1 GGEF CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 142848548 BVKOTAZOMFVYMH-XKKPCDTGSA-N 399.531 3.141 30 1 GGEF O=C(NO)c1ccc(CNCc2ccc3cc(Br)ccc3n2)cc1 1772590614 OZPBCINWVGTSDK-UHFFFAOYSA-N 386.249 3.406 30 1 GGEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCCc3ccccc3)n2)o1 3938193 QNMRZSAQEYBJNR-UHFFFAOYSA-N 397.504 3.208 30 1 GGEF C#CCOc1ccc([C@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1OC 101654159 RRHWXYCUDOMINK-HXUWFJFHSA-N 391.379 3.454 30 1 GGEF CC(C)(C)c1ccc(CS(=O)(=O)Nc2ccc(/C=C\C(=O)NO)cc2)cc1 103208613 HEYOTJDDLVYXGZ-JYRVWZFOSA-N 388.489 3.445 30 1 GGEF CCO[C@@H]1C2=C(C(=O)[C@]3(C)C(=O)C=C(C)[C@H]23)[C@@]23CCCC(C)(C)[C@H]2[C@H]1OC3=O 2356477728 FUCXDKONOSGQMZ-GGFJYNCDSA-N 384.472 3.174 30 1 GGEF COCCCNS(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587918574 XKRLDAYVFSRKPQ-UHFFFAOYSA-N 393.892 3.063 30 1 GGEF COc1ccc(OC)c(/C=C2\CNC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 103179599 UJAPGEYQHMRGMV-BEQMOXJMSA-N 395.455 3.360 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N\OCCCN)CC[C@@]43C)[C@@H]1CC[C@H]2O 118927302 ZPKNISUANZUGFX-CIDWNOLBSA-N 378.557 3.082 30 1 GGEF C#C[C@@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 473162620 GCUIJBFFHDSMDP-JBKQDOAHSA-N 378.490 3.320 30 1 GGEF O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897390 AOSFPXSFLFGGKW-UHFFFAOYSA-N 382.268 3.392 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(Cl)c1C(=O)O 587889065 FIIMTNGGQBRGHA-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2n1 587089261 NPBFMWFTNIMVMM-UHFFFAOYSA-N 393.190 3.049 30 1 GGEF O=C1Nc2ccc3ncsc3c2[C@@H]1/C=N/c1ccc2c(c1)CS(=O)(=O)C2 169685190 CEZKUHAOXFVYTL-XLYNVKOHSA-N 383.454 3.163 30 1 GGEF Cc1cc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(F)cc1 169708164 GGGLAGCMSUDIBG-IBGZPJMESA-N 379.453 3.042 30 1 GGEF CC=CC=CC=Cc1cc(O)c2c3c1C1=C(CO[C@H](CO)C1)C(=O)[C@@]3(C)OC2=O 2356664948 ORBXWZSWCVYENA-PSLXWICFSA-N 394.423 3.041 30 1 GGEF C/C(=N/Nc1ccccc1)c1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71331594 QHNWVIXXCDXROT-HJSGEXACSA-N 393.443 3.339 30 1 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 40392653 YRPPVUYTLWMKBK-UZZJMUIASA-N 378.509 3.100 30 1 GGEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3)nn2)O1 40896756 POSLJENSVYZFAY-RPHTVSPISA-N 394.519 3.337 30 1 GGEF N#C[C@H]1CCN(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)C1 145893309 GQQSOCPPMGHRJR-KFWWJZLASA-N 392.488 3.458 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCCO2 587884107 DAGGPIOEWYCYNC-UHFFFAOYSA-N 376.239 3.475 30 1 GGEF COc1ccc(CN)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878639 NQDBZNINANUKRI-UHFFFAOYSA-N 377.271 3.171 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2c1CCNC2 587896884 ZZVISJADAFTHLO-UHFFFAOYSA-N 391.273 3.489 30 1 GGEF N#Cc1cccc(-n2cc(C(=O)OC3C[C@H]4COC[C@@H](C3)N4)c3ccccc32)c1 1772631605 IKGMUMSDCLTYQW-JJTKIYQPSA-N 387.439 3.178 30 1 GGEF CCCc1cnc(N2C[C@H](S)C[C@H]2CNCc2cc(F)ccc2F)nc1 13607955 TZPQMHFSXQOAEF-DLBZAZTESA-N 378.492 3.374 30 1 GGEF COc1cc(O)c2c(c1Cl)C[C@@H](O)/C=C\CC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169295682 YXIXMWJMLDYKJG-AUNSBMPMSA-N 382.840 3.010 30 1 GGEF COC(=O)[C@@H]1C[C@]23CN(C)C[C@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC=C(C(C)C)OC1 203454050 GZJZQFLMLDVBRN-UYIXATTHSA-N 399.531 3.353 30 1 GGEF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)Cc1ccccc1 26397466 MTYVRVLHDHKHKY-LEWJYISDSA-N 396.487 3.206 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1 95898091 DGEMMPDKDCWCNC-YPAWHYETSA-N 376.431 3.326 30 1 GGEF CCCCCC(=O)NCCC[N@@+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C 253666926 HQGLTMUVZGGYQH-UTBIRPSLSA-O 377.549 3.476 30 1 GGEF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(C)(=O)=O)c(C#N)c1)CC2=O 587482925 FMCMHYDSKQKGJZ-SFHVURJKSA-N 385.441 3.326 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)c1ccccn1 95897834 VXLVCMBFNRIAOQ-FKBYEOEOSA-N 387.414 3.380 30 1 GGEF COC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885195 XVSFDFYSJUURAS-UHFFFAOYSA-N 390.266 3.419 30 1 GGEF N#Cc1cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1C#N 587150351 SUIBMGCWYKEXRW-CQSZACIVSA-N 377.354 3.101 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587262575 YAMRWXHSSYFOBC-UHFFFAOYSA-N 379.159 3.321 30 1 GGEF CC1=C[C@@H]2/C=C(\C)CCC(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 13373829 UQJRPHZVSNESQX-XZANXSDHSA-N 397.515 3.349 30 1 GGEF C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1 13919075 ZBGKXIUDBXMCLF-YEJXKQKISA-N 375.382 3.309 30 1 GGEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc(F)cc2F)c(C(=O)OC)c1 169725509 GPKYXHLWKIJDIV-MRXNPFEDSA-N 386.354 3.476 30 1 GGEF CC(=O)NC1=CC(=O)c2ccc(-c3[nH]ccc4c5ccccc5nc3-4)nc2C1=O 101033397 MBSBKIGHTQEZBM-UHFFFAOYSA-N 382.379 3.129 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(=C)[C@@H]1CC[C@](C)(CC[C@H]2OC(C)=O)O1 238731817 PWDPVXSFDHMCGJ-FNSJINJNSA-N 392.492 3.225 30 1 GGEF CC[C@]1([C@@H]2C(=O)C=C(C)OC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587836133 ZASXZHSGYRJBDZ-LGTHJIGGSA-N 396.256 3.374 30 1 GGEF C=C(C)[C@H]1CCC(C)=CCC[C@](C)(O)[C@H](O)CCC(COC(C)=O)=C[C@@H]1O 1857742075 HNEXRHIGEGXOGT-MBDNFAEBSA-N 380.525 3.442 30 1 GGEF COc1ccc(CO[C@@H](CCCCC(=O)NO)C(=O)Nc2ccccc2)cc1 28956979 OZJXHJVEBWDACK-IBGZPJMESA-N 386.448 3.285 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)c(C(=O)O)c1OC 587899281 ABARPOVUMPDQLQ-UHFFFAOYSA-N 376.792 3.472 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(N3CCOCC3)cc1)O2 587402075 XDFYJSTVSSYOOH-JOCHJYFZSA-N 377.444 3.188 30 1 GGEF CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1 13797370 ZDCLAWKUXDCGDW-GOSISDBHSA-N 391.514 3.098 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1cccc(OCCF)c1)C[C@H]2O 1857535562 MSNHUBXBKQRGPM-HSZRJFAPSA-N 383.463 3.377 30 1 GGEF CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21 100821258 YREVWYJUWQLUFX-FZNQNYSPSA-N 377.452 3.177 30 1 GGEF C[C@@H]1CCC(/C=N/c2ccc(C(F)(F)F)cc2)=C2NC=C(C(=O)O)C(=O)N21 100771013 BMVDCEBYLUAMQR-RHTPEETPSA-N 379.338 3.202 30 1 GGEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@]2(C)C[C@H]2C[C@@H](C)[C@@](O)(CC1)O2 2356512406 RVAPVOIDEZXMQO-AYPIPXPOSA-N 394.508 3.449 30 1 GGEF CCCCCCCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356296075 KDOQFUDLUOOMEC-SFHVURJKSA-N 390.552 3.418 30 1 GGEF CN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1 64527993 YOCXNQGSQYLPLF-UHFFFAOYSA-N 389.425 3.214 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(=C)[C@H]1CC[C@@](C)(CC[C@@H]2OC(C)=O)O1 2356551089 PWDPVXSFDHMCGJ-XVLZDAOXSA-N 392.492 3.225 30 1 GGEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)c1cccnc1 82065038 OKCOJXXTWIBKMT-RBUKOAKNSA-N 380.448 3.104 30 1 GGEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 143167992 FLIHMBQDBZWUAD-NJLCPYSLSA-N 386.444 3.101 30 1 GGEF biogenic,in-vitro CCOC(=O)c1nn(C(=O)Nc2cc(OC)ccc2Cl)c(OCC)c1C#N 587875008 MKYMYHQHVDYFID-UHFFFAOYSA-N 392.799 3.072 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cnc(Cl)cn12 587890755 UGFNAUGWYRFWOY-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF N#C[C@@H]1C[C@H]1c1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 1772624359 DOWVTWKIXIRDDR-GXSJLCMTSA-N 393.756 3.239 30 1 GGEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](CS)Cc1ccccc1 26393442 VUVGGMKIMHUWTJ-QFBILLFUSA-N 382.485 3.069 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=CC[C@]21C 2356496605 LKDBMCQRUCJSIR-ZLMPPKKHSA-N 386.444 3.289 30 1 GGEF N#CCNC(=O)[C@@H](CCSc1ccccc1Cl)NC(=O)c1ccccc1 82064842 AVVCHCXAKJQEDB-MRXNPFEDSA-N 387.892 3.261 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)N2 587913837 KIPOPVRAUYIMDK-KRWDZBQOSA-N 381.737 3.450 30 1 GGEF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586961165 FXUZDOOZTUDWQY-ZCFIWIBFSA-N 380.355 3.384 30 1 GGEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(N)ccc21 587890714 RQQOFMNDLYUDGM-UHFFFAOYSA-N 387.270 3.173 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587757177 NMLZUKJTLDMIBE-QGHHPUGFSA-N 377.261 3.322 30 1 GGEF C=C1C(=O)O[C@H]2/C=C(\C)C/C=C/[C@@](C)(O)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@@H]12 15157142 KFHRWZQCLONLCX-VAHXAMIJSA-N 390.476 3.001 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@@H]3CCNC3)cc2)cc1 113411618 BECYURGHQXMVCO-XMSQKQJNSA-N 376.500 3.142 30 1 GGEF COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2c(=O)[nH]c2ccccc12 64746355 HJUYVUAGVKWJOF-DARPEHSRSA-N 377.444 3.238 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1ccncc1 95871982 AAJOACRDBODUSW-GPXNEJASSA-N 383.451 3.170 30 1 GGEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(N)cc1 473224151 JZPZWRCEWDXENH-UHFFFAOYSA-N 384.392 3.268 30 1 GGEF CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587437520 GHBPBHCEYUPVHB-IVZQSRNASA-N 394.427 3.373 30 1 GGEF O=C(NO)[C@H]1COC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(F)c2)=N1 13474903 ZPUWKFVFBNTWDC-CQSZACIVSA-N 398.312 3.074 30 1 GGEF CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O 28572074 GWERFVJRQFKXQG-UHFFFAOYSA-N 377.354 3.395 30 1 GGEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O 35815593 INCMLVABIJDPHM-CLBOVIMVSA-N 386.444 3.033 30 1 GGEF CC(=NNC(=S)Nc1ccccc1I)c1ccccn1 254076625 JJPHEFXBDVUGNK-UHFFFAOYSA-N 396.257 3.397 30 1 GGEF CC(=O)Nc1ncc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895928 LGYZFYSUQIJPLT-UHFFFAOYSA-N 394.233 3.196 30 1 GGEF N#Cc1ncc(F)c(N(CCc2ccccc2)Cc2ccc3c(c2)OCO3)n1 1772611524 BHTCTPVTXHHKBE-UHFFFAOYSA-N 376.391 3.465 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@@H]2O[C@H]2CC1 2356333757 WEANQMQJACYEMJ-NTLWEQJWSA-N 378.465 3.100 30 1 GGEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OCC)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 103554365 ILBHWUNTSALJSP-XRLCPBJWSA-N 390.476 3.265 30 1 GGEF biogenic,in-vitro C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O 40392946 GRJHSZYKCJKCBK-SKDRFNHKSA-N 381.441 3.074 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)C1CCOCC1 95872033 XMBBMDRUUDORIL-VSKRKVRLSA-N 380.488 3.249 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C 238783987 XYHZPYVQGUNXAA-CZSIPBOLSA-N 390.476 3.455 30 1 GGEF COC(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2n1 586911514 ZSUTWWJWLKZGIF-LJQANCHMSA-N 385.464 3.394 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)c(C)c1 587902393 TVXGGAKWDMDTOE-SFHVURJKSA-N 382.847 3.274 30 1 GGEF O=C1Nc2ccccc2[C@H]1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1 169685177 FMWOSOQYOAWCGC-PZUDMAOCSA-N 398.469 3.382 30 1 GGEF Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC1CCC1 168310547 LFBYBZUQHTWBLI-HSZRJFAPSA-N 390.439 3.150 30 1 GGEF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCC#N 4153324 UYYRDRATCLIWPN-TZIWHRDSSA-N 393.443 3.216 30 1 GGEF O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO 40896383 ATRIOAVZXXVRHX-UDVGQSQZSA-N 386.276 3.451 30 1 GGEF in-vivo CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 84710729 LEBFBYRNCKITGV-UHFFFAOYSA-N 385.431 3.102 30 1 GGEF CCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC 84614470 QBZTYOLLKGGCEG-UZLBHIALSA-N 388.501 3.164 30 1 GGEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)/C=C/[C@@](C)(O)COC(C)=O 238764906 BMMACXIDZCGXSC-DBDHSHERSA-N 376.493 3.356 30 1 GGEF C[C@@H](CO)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886470 QXQCLXCBJNLUQB-AWEZNQCLSA-N 392.282 3.463 30 1 GGEF Cc1ccccc1-c1cn(S(=O)(=O)c2ccccc2)c2c1C(=O)C(=O)C=C2 1772630623 ILZZAGGOFGKUGE-UHFFFAOYSA-N 377.421 3.479 30 1 GGEF CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 205098266 GXECWLWWAWBZEU-UHFFFAOYSA-N 383.455 3.480 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CCC4)C3)nc2)cc1 113412459 NZPCVGPGIUPXLS-SFHVURJKSA-N 388.515 3.324 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@]2(C=C[C@H]1OC1(C)C)COC(C)=O 2356558913 PTNNKASIHILQBL-CHPFXJTMSA-N 390.476 3.099 30 1 GGEF CCC#CCOC(=O)CN(C)C(=O)c1csc(-c2ccccc2OCC)n1 82074104 YBUYLUGHHNAART-UHFFFAOYSA-N 386.473 3.237 30 1 GGEF CCCCCCC[C@H]1C(=O)C(=O)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587407180 YOLAKIZRESUFKV-RCDICMHDSA-N 385.460 3.369 30 1 GGEF COc1ccc(C(=O)c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1OC 1911574939 OJVJMMRPHMKZRZ-JXMROGBWSA-N 378.384 3.002 30 1 GGEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(CO)on2)[C@]13C(=O)O 28017328 KEFORPPEFDMXIE-IBCWHEAJSA-N 399.487 3.343 30 1 GGEF COc1cccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)N=C(N)N)c1 29039737 LGEFKGLOFWNTBH-UHFFFAOYSA-N 382.851 3.284 30 1 GGEF N#Cc1cccnc1C(=O)N[C@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1 95592756 SFPHLFHZUAYDLI-SJORKVTESA-N 382.851 3.078 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2F)C1 95594783 LIFRGUCUOKAKCK-IXBOPPFXSA-N 387.430 3.352 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1CC[C@H]2O 587889177 WLZAQXBAONGFQS-GOSISDBHSA-N 375.255 3.078 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nnc(S)n2c1 587896760 PKWAPVKQCGLPDX-UHFFFAOYSA-N 391.283 3.035 30 1 GGEF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(C#N)nc(Cl)cc2[nH]1 587039058 PACRKUZHQRXIJN-UHFFFAOYSA-N 377.817 3.348 30 1 GGEF NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1 15924673 LJKUTKAAQDWCQF-UHFFFAOYSA-N 379.393 3.057 30 3 GGEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2OCc2ccccc2)C1 1857588629 FXZRNKBMIAGMDV-VRMLFSPKSA-N 382.460 3.413 30 1 GGEF Cc1cc2c(cc1Cl)S[C@@H]([C@@H](C#N)C(=O)c1ccccc1)NS2(=O)=O 3611274 YDORUSFUMOMLCK-SJCJKPOMSA-N 392.889 3.381 30 1 GGEF CC(C)C[C@H](C(=O)NCC#N)c1ccc(NC(=O)NCc2ccncc2)cc1 59701565 QGMCEXPZFZHCKX-IBGZPJMESA-N 379.464 3.173 30 1 GGEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@@]3(C)C[C@H]12 238757506 VCTPXYJLUDNLSJ-PLQRWTHISA-N 392.492 3.430 30 1 GGEF COc1ccc(C(=O)CS/C(N)=N/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] 68583879 VRCLDWDHSUYEHW-UHFFFAOYSA-N 390.377 3.074 30 1 GGEF biogenic N[C@@H](N=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897808 WHHZHFXTPYVKRA-INIZCTEOSA-N 382.272 3.489 30 1 GGEF CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587228569 SVSLXWRXEACHNT-UHFFFAOYSA-N 381.498 3.219 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@](O)(COC(C)=O)CCC=C(C)CCC=C3C 2356535647 GLJMBPCZLHLZOZ-OUUKCGNVSA-N 390.476 3.003 30 1 GGEF CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1cc(C#C[C@H](C)O)cs1 35983418 KFEHHZPMKZASLY-ORAYPTAESA-N 390.468 3.310 30 1 GGEF O/C(=N\n1cnnc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573748 KAIHVQLTPHSGRX-BYPYZUCNSA-N 396.116 3.033 30 1 GGEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1[N+](=O)[O-] 587878938 YYFQNINTFCRMBY-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF N#Cc1cccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12 587268962 FOLPSCDJFKINFJ-UHFFFAOYSA-N 375.388 3.363 30 1 GGEF COC(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878807 ANIRJTSPACYOEK-UHFFFAOYSA-N 390.266 3.419 30 1 GGEF COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CC[C@@H](C(=O)O)C1 1857552993 GKHIAOHGTDTCNS-DXRSZSRVSA-N 386.423 3.258 30 1 GGEF CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1 2356375219 VRWFEVIVOZKBJA-JOCHJYFZSA-N 396.395 3.077 30 1 GGEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)CO)[C@H]2[C@@H](OC(C)=O)C[C@@]1(O)C3 2356331061 VAXDNENIVKCKGW-FSGVSIJHSA-N 390.520 3.029 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)[C@H](O)C[C@@H]2OC(C)=O 2356508806 QXDYJWCVEXJQGL-KPYMMKSZSA-N 392.492 3.225 30 1 GGEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O 34802732 QDWSVWMOWVHELW-GFCCVEGCSA-N 384.461 3.058 30 1 GGEF C[C@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NO)CC(C(F)(F)F)=NN1 49786021 ZQISMRAFMUTXLA-GFCCVEGCSA-N 379.264 3.256 30 1 GGEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CO 43307886 YCQFEQCXDVEQBK-UXHICEINSA-N 397.604 3.114 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C/CC[C@]2(COC(C)=O)O1 195505401 KMXSIXIXRFATQL-AJJRQZIMSA-N 390.476 3.352 30 1 GGEF CC(C)(C)OC(=O)Nc1c(CCCC=O)[nH]c2ccc(S(C)(=O)=O)cc12 587650541 NEEPUIIGLSZWQW-UHFFFAOYSA-N 380.466 3.440 30 1 GGEF Cn1cc2cc(O)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587886098 BSKOTCYGXZATHO-UHFFFAOYSA-N 388.254 3.296 30 1 GGEF CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929724 ZJEPTCKVAPHFIC-UHFFFAOYSA-N 394.378 3.274 30 1 GGEF CCOC(=O)CN/C(S)=N/C(=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1 84634702 QYHWSRLITRTLQM-UHFFFAOYSA-N 386.433 3.112 30 1 GGEF Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@]3(c3cc(C#N)ccc3F)CO2)on1 223179254 YKSVZEYWELDDKS-LHNNODEJSA-N 386.452 3.417 30 1 GGEF COCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158827 CTNUYXMYRZIKGB-HOTGVXAUSA-N 393.491 3.192 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccccn1 95869279 VGPMJAQMNIESMC-CUYJMHBOSA-N 399.494 3.045 30 1 GGEF COc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(C2CC2)n1 96167295 PYKHPQALSQAILK-RHSMWYFYSA-N 392.459 3.306 30 1 GGEF N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(OC(F)(F)F)c1 13612597 UBLDULOJSRFRFJ-UHFFFAOYSA-N 380.351 3.057 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95896139 YNIGVYRTJSNRIP-JAXLGGSGSA-N 376.456 3.341 30 1 GGEF CN(C)c1ccc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)cc1 299854957 AQEGUOMHNZZZHC-UHFFFAOYSA-N 387.436 3.155 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)NC2CC2)c1 587919376 MHSJDIRRHBDYCU-UHFFFAOYSA-N 391.876 3.198 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(CCc3cccc(F)c3)cc2)[C@H]1CO 1772582019 IRJRVVDHLFDSLD-VSKRKVRLSA-N 395.478 3.383 30 1 GGEF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@@H]12 2356420591 HVJNKDNXBZAINT-LYFDXPKJSA-N 390.520 3.028 30 1 GGEF CCOC(=O)[C@H](Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O 101104511 IZOITMSEMANYEA-INIZCTEOSA-N 383.831 3.280 30 1 GGEF C=C(C)COC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2c2ccc(OC)cc2)C=C1 104019835 QWBKXUBVNVTQTF-UZYVYHOESA-N 377.444 3.214 30 3 GGEF COc1ccc2c(CC(C)(C)NC[C@H](O)COc3ccccc3C#N)c[nH]c2c1 28127542 HKTFLXRFWACSPB-SFHVURJKSA-N 393.487 3.399 30 1 GGEF Cn1c(=O)c2cc(C#C[Si](C)(C)C)ccc2n2cnc(C(=O)OC(C)(C)C)c12 170098830 ZHNHRBPYLNHOJB-UHFFFAOYSA-N 395.535 3.370 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(OCc3cn(C)cn3)c2)cc1 142351120 JBRWYEXBHLMPTP-GOSISDBHSA-N 387.483 3.466 30 1 GGEF CCC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccc(C#N)cc3)ccc1N(C)[C@H]2CO 95878082 BJYUXHRDWLPNLL-RZFNWQHOSA-N 375.472 3.336 30 1 GGEF NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ncc12 587885364 FMMIJBAWHYKEOD-UHFFFAOYSA-N 387.270 3.039 30 1 GGEF COc1ccc(-c2ccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c(O)c2)cc1OC 587927649 VLWCDXVSSOQACX-UHFFFAOYSA-N 398.382 3.153 30 1 GGEF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586961157 FXUZDOOZTUDWQY-LURJTMIESA-N 380.355 3.384 30 1 GGEF O=C1C=CC(=C2C=C(C(=O)Nc3c(F)cc(F)cc3Br)NO2)C=C1 13119878 ZIXSMTALQSLMNT-UHFFFAOYSA-N 395.159 3.034 30 3 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)=CC[C@@H]2OC(C)=O 2356426425 YJMPAMCVOGBCMR-BUVBBLFWSA-N 392.492 3.225 30 1 GGEF N#Cc1c(NN)nc(NN)nc1-c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 103272922 MDAYBSFQZKKANI-UHFFFAOYSA-N 390.838 3.388 30 1 GGEF C=CCC1=C[C@]2(OC)[C@@H](OC(C)=O)[C@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 2356516828 LCYNORHWGQHDLP-YSQXHMCWSA-N 384.428 3.167 30 1 GGEF CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C 27856158 AAZZRQOLTDMXGV-UHFFFAOYSA-N 393.572 3.409 30 1 GGEF CN(C)CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 38308372 RSGFYZCTBZEMGX-SDNWHVSQSA-N 392.503 3.292 30 1 GGEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CC[C@@H](C)O)c2ccccc21 38142810 JSGXNWDDMGLTLC-MRXNPFEDSA-N 376.460 3.463 30 1 GGEF C[C@@H]1CC/C(=N/Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 40465878 IHQXBZZISKGVHI-OTPGIYSBSA-N 381.219 3.419 30 1 GGEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2cccc([N+](=O)[O-])c2)nn1 141516689 ALVRGEGYRAZIRZ-RMKNXTFCSA-N 379.332 3.039 30 1 GGEF CC(=O)OC[C@H](C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@@H]1C(C)(C)CCC[C@]21C 238737232 JDNNFLXSRBMCSQ-CXXVGTOLSA-N 390.476 3.043 30 1 GGEF COC(=O)c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1 586911098 VWGCOGAJJLGIBA-FQEVSTJZSA-N 385.464 3.394 30 1 GGEF CN(C)/C=C1/C(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587332232 CTLOJFAROMZKCJ-SISYHRPVSA-N 381.403 3.437 30 1 GGEF C=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 13758399 IJXCCPJHVTWNTJ-VWPQPMDRSA-N 395.455 3.085 30 1 GGEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@H](C(=C)C)C(=O)C=C(C)C(=O)[C@H]1OC(C)=O 2356459335 INCMLVABIJDPHM-SFFNPBHPSA-N 386.444 3.033 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3C[C@@H]4CCC[C@H]4C3)nc2)cc1 261192075 ZOQPVJFYMDXYGH-VSDWSMLSSA-N 388.515 3.180 30 1 GGEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccncc5)C[C@@H]3N4)cc2)c1 100106388 JOKQVWKPGNRWAO-YXFZHOHLSA-N 394.478 3.129 30 1 GGEF CC[C@H](C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1 2356581007 HKVYPGSRVJADQC-QLUBBOPCSA-N 398.455 3.094 30 1 GGEF C=C1[C@H](O)C[C@H]2[C@](C)(CC(=O)C[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CCO 2356618581 AHIPHYZNSMHQBT-AHJNKEMKSA-N 378.509 3.197 30 1 GGEF N#C[C@H](c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1 34506610 HHPADGYFHUJULV-CQSZACIVSA-N 375.461 3.440 30 1 GGEF C=C1CC/C=C(\C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@@H]1O2 84641338 CVGWYDBQFQBYKB-PUSMEUJESA-N 390.476 3.001 30 1 GGEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CCC1=O 40391275 RPKHAXXJGNCVSE-PBJDTQCZSA-N 376.493 3.308 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95896178 CDRIBYHMJPWMGG-YPAWHYETSA-N 394.496 3.295 30 1 GGEF COC(=O)c1cccc(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880088 PWWPGQXUOINZAY-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF CCCN1C(=O)/C(=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21 13136953 SBWQYLUZBQMATM-NJNXFGOHSA-N 395.503 3.249 30 1 GGEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 1857646175 CKRXCEPYOAECBQ-JLKBWNLUSA-N 382.401 3.091 30 1 GGEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccco2)cc1 100447298 YPQVDPVTVLJMNP-QORCEKLMSA-N 397.427 3.279 30 3 GGEF COc1c2c(c(O)c3c(OC)c(C)ccc13)C(=O)C1=CC[C@](C)(O)C[C@@H]1[C@@H]2O 13368546 DLWWLZQHBLQMBR-VNMLXUOPSA-N 384.428 3.188 30 1 GGEF biogenic COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(OC)c([N+](=O)[O-])c1 587899488 FHKFLXXGHSZRMZ-UHFFFAOYSA-N 375.764 3.452 30 1 GGEF CCOC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@@H]1c1ccc(C#N)cc1 13125892 ASQFKZOIBQVSCC-HXUWFJFHSA-N 375.428 3.362 30 3 GGEF C=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CC3)cc1 13781414 ARJWFIGFOOVYAR-HNNXBMFYSA-N 391.471 3.410 30 1 GGEF C[C@@](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O 169708137 LHOOAJOXNNJDNY-GOSISDBHSA-N 399.871 3.387 30 1 GGEF C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1F)[C@@H](C(=O)OC)[C@@H]1[C@@]3(C)CC[C@H](O)[C@]1(C)C(=O)OC 2356453597 DAYMQQMZXAMXSG-WINRJAGNSA-N 394.483 3.056 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 2356648838 QZMGWKYDRYCVCR-BWZHCXAASA-N 376.449 3.104 30 1 GGEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356824597 GWKUITZXYAEOJR-HUIQTSFVSA-N 398.499 3.197 30 1 GGEF CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O)O 40165561 AYGOSKULTISFCW-KZNAEPCWSA-N 397.493 3.236 30 1 GGEF endogenous,in-man CC[C@@]12CCCN3CC[C@]4(c5ccccc5N(OC(C)=O)[C@@H]4[C@H](C(=O)OC)C1)[C@H]32 238765391 OFMSIOISDQGMNQ-OESNXZKLSA-N 398.503 3.049 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@@H]23)cc1 95873510 PGRCEALDLIVZEQ-RJGXRXQPSA-N 397.563 3.037 30 1 GGEF Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1 96272706 RHGQQJBPMLIXAP-UHFFFAOYSA-N 387.461 3.445 30 1 GGEF CCCCCCCCCCCCCCCCN(C)C[C@@H](O)[C@H](O)[C@H](O)CO 653859583 NFTPFWUNDNDGQC-VSKRKVRLSA-N 389.621 3.475 30 1 GGEF N#Cc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)ccc1O 587188609 QZQHOYSGMIYORK-UHFFFAOYSA-N 396.575 3.460 30 1 GGEF O=C1/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)Sc2ccccc21 4714197 QKQCILZOWMPVBN-CPNJWEJPSA-N 381.453 3.254 30 1 GGEF O=C[C@H](Cc1ccc(O)cc1)NC(=O)N(Cc1ccccc1)N1CCCCC1 103261735 RSEJKISLWZRGSV-FQEVSTJZSA-N 381.476 3.115 30 1 GGEF CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)Nc3ccc4ccccc4c3)[C@H]12 29062296 GEGLYXVNUUBTMD-VXSKQWLSSA-N 398.418 3.097 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@]1(C)CC[C@@H]2O1 238738381 SBHQTFJDBYTNNZ-YERFVPTOSA-N 392.492 3.465 30 1 GGEF C=CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1[C@@](C)(C(=O)OC)CCC[C@@]12C 238743797 LYLWHZZEBDGTTP-RTWAWAEBSA-N 388.416 3.161 30 1 GGEF Cc1ccccc1Nc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)(C)C 96272703 BITMRSCNJDVZIS-UHFFFAOYSA-N 386.477 3.397 30 1 GGEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587890492 JLRCUNHJIFSYGL-UHFFFAOYSA-N 379.243 3.209 30 1 GGEF COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587886048 ZBLQQUNQQYIHOZ-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF CC[C@]1([C@@H]2C(=O)C=C(C)OC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587832277 JFAWAJGZAOIPHP-AWBWRCJSSA-N 396.256 3.374 30 1 GGEF CCOC(=O)c1nn(C(=O)c2ccc(Cl)c(Cl)c2)c(OCC)c1C#N 587874677 FPTKATKQRBSKIE-UHFFFAOYSA-N 382.203 3.325 30 1 GGEF COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=NOC3CCC3)c2c1 1857588502 BHNQJJUYKIATQE-JQOQJDEVSA-N 381.476 3.296 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccc(C#N)cc4)ccc31)[C@H]1CC[C@H](C2)N1 116587914 HUBRFUMLGFYFAB-RDTXWAMCSA-N 377.469 3.232 30 1 GGEF CN(C)c1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)cc1 29038247 LEASDKVLAXCRCO-LYYWERACSA-N 396.472 3.066 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccc(C#N)cc4)ccc31)[C@@H]1CC[C@@H](C2)N1 116587908 HUBRFUMLGFYFAB-KSSFIOAISA-N 377.469 3.232 30 1 GGEF N#Cc1cccc(CONC(=O)c2cc(Br)c(Br)[nH]2)c1 71341485 HZRQQVLTNCUALA-UHFFFAOYSA-N 399.042 3.273 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2cccc(OC)c2)cc1 40866281 CWTQLPARGRCVGO-YDZHTSKRSA-N 393.447 3.111 30 1 GGEF CN1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO 95875371 XOKMPFCSEYGAFJ-SGNDLWITSA-N 378.491 3.080 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C\C(O)=C1\C(=O)CNC1=O)[C@H]2C 238785799 WWRZQUIPJGHZFD-WFVABAOWSA-N 387.476 3.122 30 1 GGEF CNCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877763 USLAPYFQKGNUDY-UHFFFAOYSA-N 377.271 3.129 30 1 GGEF CN1C(=O)C[C@H]2CN[C@](C#N)(c3cccc(OC(F)(F)F)c3)c3cccc1c32 963025788 MTEMLCBWLCYTKO-HXPMCKFVSA-N 387.361 3.406 30 1 GGEF CC[C@H](C)[C@@H](C[C@@H](S)[C@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 169312934 IHTWVOPNLZPQFP-JCZGSWPSSA-N 394.581 3.302 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@@]3(C)C[C@@H]12 2356384641 VCTPXYJLUDNLSJ-OCESGMEZSA-N 392.492 3.430 30 1 GGEF CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@@H]1[C@@H](C#N)C(=O)OCC 29464694 QVLJEJGYBPEKCU-SJLPKXTDSA-N 398.459 3.256 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C 2356477683 DMGXAFCAJJJRDI-VUCQXWEOSA-N 390.476 3.448 30 1 GGEF C=C[C@](C)(O)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@@]21C)OC(C)=O 2356742048 OBNAQLNMMYXKOK-QEYSUVLUSA-N 380.525 3.418 30 1 GGEF Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CC#Cc1ccccc1 64447023 JINBUKAYMLVOMA-UHFFFAOYSA-N 389.842 3.494 30 1 GGEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 198802539 UYGFMYCDFZUFFD-YCYMDWBLSA-N 376.493 3.044 30 1 GGEF in-vitro CC(=O)Nc1c(C#N)cnn1-c1ncnc2sc3c(c12)-c1ccccc1CC3 43020583 JELFGIUQUGCXNJ-UHFFFAOYSA-N 386.440 3.473 30 1 GGEF N#Cc1cccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586943080 VCVPRGUDHFXQSK-UHFFFAOYSA-N 395.271 3.262 30 1 GGEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)[C@@H]1CC=C[C@H]21 587277114 PHUYYJBGXQHOTA-JKDFXYPNSA-N 398.386 3.139 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)c(F)cc3[nH]2)C1=O 587039896 XDIIQSMTSJSETQ-NSHDSACASA-N 384.230 3.257 30 1 GGEF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@@H]3CC[C@@H]4[C@]5(C=O)CCCC(C)(C)[C@@H]5CC[C@@]14[C@H]23 2356793320 HFBVZFJBCJCDQZ-OMSVXHAFSA-N 390.476 3.223 30 1 GGEF N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3)CC2)cc1 66111600 HKBROKDVXLXQPR-UHFFFAOYSA-N 399.498 3.151 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)c4cccnc4)[C@H]3C#N)cc2)cc1 95897966 HGIGHZKGHYDAEV-ZRBLBEILSA-N 399.450 3.250 30 1 GGEF CCOC(=O)c1nn(C(=O)COc2cc(C)ccc2Cl)c(OCC)c1C#N 587875480 VECXOQGNZWLSHN-UHFFFAOYSA-N 391.811 3.011 30 1 GGEF C[C@H]1CC/C(=N/Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 101171245 MFGXELBBSOGAKT-BXZKHMCUSA-N 381.219 3.419 30 1 GGEF C#CCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1 22924444 WMPBOLSQXBJOKQ-XMMPIXPASA-N 389.543 3.007 30 1 GGEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN1CCSCC1 587899147 UBTWLKQGXZKYIG-UHFFFAOYSA-N 383.344 3.261 30 1 GGEF CN(CCc1ccccn1)C(=S)N/N=C(\c1ccccc1)c1ccccn1 13222846 WMWKYCLHXOCJDY-HIXSDJFHSA-N 375.501 3.278 30 1 GGEF COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c(Br)cccc31)C2=O 101658894 YRAMCSAMVNTKEC-SQFISAMPSA-N 399.200 3.207 30 1 GGEF C=C1CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@H]4[C@@H](C1)O[C@H]2[C@H]34 2356802306 SBXMFEOGOJEIPF-ZYHZHBGASA-N 378.509 3.100 30 1 GGEF C[C@@]12[C@@H](O)C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253638099 MGKUIGIGPUEYOC-WIKUARJRSA-N 382.500 3.277 30 1 GGEF CCC1=CC(=O)[C@H]([C@]2(CC)c3cc(OC)c(OC)cc3C[C@H](C)N2C)C(=O)O1 962636684 STMIGTPSLZJNBI-JYYJXNPCSA-N 387.476 3.222 30 1 GGEF N#CC1(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nn3)cc2)CC1 203851945 NMYPMCFXTDBCSO-UHFFFAOYSA-N 381.439 3.234 30 1 GGEF C/C(=N\O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041260 CPZZPVRAQQJBTN-NSKAYECMSA-N 385.427 3.262 30 1 GGEF O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCSCC1 28963861 XNNFIMSALCDNKV-RMKNXTFCSA-N 380.469 3.497 30 1 GGEF Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1Br)C(=O)N2 42889489 PDXSGCQYGYVBCK-UHFFFAOYSA-N 389.278 3.400 30 1 GGEF COC1=C[C@@H](C(=O)NCc2ccccn2)[C@@]2(C)Cc3ccccc3[C@@H]2CC1=O 169332540 LYHORZLOYXEBLX-YDHSSHFGSA-N 376.456 3.163 30 1 GGEF CCN1C(=O)[C@]2(c3ccccc31)c1c(C)nn(-c3ccccc3)c1OC(=N)[C@@H]2C#N 169691757 BKDPQXANXPGKNH-SBUREZEXSA-N 397.438 3.343 30 1 GGEF Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)C)cc1 28710458 KECGMRJJNYCKKG-UHFFFAOYSA-N 393.421 3.296 30 1 GGEF CC1=C2OCCCCCCN3C(=O)[C@](O)(c4cc(F)ccc43)[C@]2(C)SC1=O 71319338 YSEPEEHKLNDHHA-WOJBJXKFSA-N 391.464 3.257 30 1 GGEF Cc1nc(N/N=C/c2cccnc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1 473114707 PCWNIIDVWFFUPS-VXLYETTFSA-N 382.405 3.453 30 1 GGEF N#Cc1ncc(-c2nc3c(Br)cnc(Br)c3[nH]2)s1 587022493 YXSSPKFNZQNFRZ-UHFFFAOYSA-N 385.044 3.478 30 1 GGEF OCCC#Cc1cncc(OC[C@]2(Cc3cccc(Cl)c3)CCCNC2)c1 1857593709 FELNQYDJHSITSC-QFIPXVFZSA-N 384.907 3.460 30 1 GGEF CC1=C(C(=O)OCc2cccnc2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 1857770958 ICILFDOJPPHSMA-NRFANRHFSA-N 390.439 3.499 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 253685311 WOQBUFGEWLXSNN-ALWSKEKMSA-N 376.493 3.044 30 1 GGEF N#Cc1ccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)cc1 64454362 SAVFSQKRSRGFBL-UHFFFAOYSA-N 394.390 3.006 30 1 GGEF CS(=O)(=O)O[C@H]1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1 34229525 SZGLHSXCKPBUQC-NSHDSACASA-N 385.894 3.048 30 1 GGEF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1 45321374 DJZNIZCARKSSDE-UHFFFAOYSA-N 397.452 3.243 30 1 GGEF Cc1cc(Nc2ccc3c(n2)C(=O)N(C/C(O)=N/CC2CCCCC2)C3)n(C)n1 82084031 SEHDDRRNCRODRM-UHFFFAOYSA-N 396.495 3.360 30 1 GGEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)OCC)CC4)[C@H]3C[C@H]12 82051609 VLIDGLKYDMEAAQ-ZPXGPAEQSA-N 390.524 3.075 30 1 GGEF COc1ccccc1[C@H](C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N 82065421 KPOAOVJUBKKZJV-APWZRJJASA-N 395.459 3.124 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1 95898090 DGEMMPDKDCWCNC-BHDDXSALSA-N 376.431 3.326 30 1 GGEF COc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587878150 PDCCLOQQVQXGCP-UHFFFAOYSA-N 393.270 3.303 30 1 GGEF C[C@@](O)(C#Cc1cc(Cl)cc(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857543014 RHVYUHUSPJGOII-LJQANCHMSA-N 395.875 3.407 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356292133 LTSUHZVLAVIGAM-FRQROOTJSA-N 376.836 3.394 30 1 GGEF N#C[C@H](c1ccnc(NCCCn2ccnc2)n1)c1nc2ccccc2s1 38445772 MRTFHTIQARUYFQ-CQSZACIVSA-N 375.461 3.440 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896153 FUCQZHVZFGOCPU-ZLNRFVROSA-N 388.442 3.204 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)Cc1ccncc1 95864475 HOESIKAZXRTODT-GPXNEJASSA-N 387.483 3.461 30 1 GGEF CN(C)Cc1cc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878506 ICJLWOXNJDXAFP-UHFFFAOYSA-N 391.298 3.471 30 1 GGEF CC[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735593 VSQPNZDSQUXZGW-QRVBRYPASA-N 387.501 3.244 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)CC=CC(C)(C)O)C1=O 2356383133 BOPUOIHQJXMJIR-IPQOISQHSA-N 386.444 3.447 30 1 GGEF C=CCc1cc(CCCCCC(=O)OC)ccc1C#C[C@@]1(O)CN2CCC1CC2 1540168 XRZORRQLEUYYNV-RUZDIDTESA-N 395.543 3.499 30 1 GGEF C[C@]12C(=O)C=C(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](OS(=O)(=O)O)C[C@@H]12 118913661 AWUIWQRSWWITFQ-FALLLSTISA-N 384.494 3.448 30 1 GGEF endogenous,in-man COCCCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(C#N)cc2)n1 82158645 BPJQRRSFXKXVPU-UHFFFAOYSA-N 379.464 3.090 30 1 GGEF COc1cccc(C(=O)On2c(-c3cccc(F)c3)nc3ccccc3c2=O)c1 299852329 QLOQWBCCVKMHER-UHFFFAOYSA-N 390.370 3.480 30 1 GGEF Cc1nc2c(c(N(C)c3ccc(OCCCCCC(=O)NO)cc3)n1)CCC2 653726665 YUAKVYNOFMVTES-UHFFFAOYSA-N 384.480 3.486 30 1 GGEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893800 DPVUIKWSUZMNIB-UHFFFAOYSA-N 393.245 3.203 30 1 GGEF N[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897887 YYLIKOVLLUZDTH-INIZCTEOSA-N 382.272 3.489 30 1 GGEF CCOc1ccc(-c2c(C#N)c(N)nc(SCc3cc[nH]n3)c2C#N)cc1 1857755266 WUMQZHAFUISVIJ-UHFFFAOYSA-N 376.445 3.488 30 1 GGEF CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OCO)c1 2356352486 UYFWXBWBKRELPM-MRXNPFEDSA-N 377.481 3.068 30 1 GGEF CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 96892365 IJRNJILITQTTQC-OTWHNJEPSA-N 388.508 3.429 30 1 GGEF CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(OC)cc4)cc3[C@H]21 95878023 CMSPTCAZFHNDME-KWOQKUFVSA-N 390.483 3.181 30 1 GGEF Cc1cc(C)cc([C@@H]2C(=O)N[C@@H]3CC(=O)C=C[C@@]34C(c3ccccc3)=CC(=O)N24)c1 1857632117 PHHNLJBPKQDFLP-GZGNHOFSSA-N 398.462 3.037 30 1 GGEF C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CCC[C@@]5([C@@H]3[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1OC(C)=O 2356586527 CYXHAGXGFVRAOH-DSVKNOEXSA-N 385.548 3.392 30 1 GGEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O 5500999 UNANGSVPQLIDNW-ALLJEULLSA-N 388.460 3.250 30 1 GGEF biogenic CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)NC[C@H]4CCCO4)cn3)c2O1 72183022 WKTOYMHMPZFNMH-MRXNPFEDSA-N 383.448 3.492 30 1 GGEF CC1(C)C=C2CC(O)=C3C(=O)[C@@H](c4cc5c(cc4O)OCO5)COC3=C2CO1 95486014 LBNYHCZFGLCFNK-CYBMUJFWSA-N 384.384 3.009 30 1 GGEF biogenic,in-vitro O=C(NO)c1ccc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1 299864494 RMJVKZFRLDEYOS-OAHLLOKOSA-N 380.231 3.330 30 1 GGEF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc(C#N)cc(Br)c2[nH]1 587267622 NTXVFENGHMDFRX-UHFFFAOYSA-N 389.213 3.473 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cnnc2)cc1 587885743 CRONZCZRMRJTMD-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2OCc2ccccc2)C1 1857588628 FXZRNKBMIAGMDV-KMUCBOENSA-N 382.460 3.413 30 1 GGEF C[S@@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73224907 BWRWARXRSYCARL-CUNXSJBXSA-N 381.497 3.025 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@H]2O1 40395184 SBHQTFJDBYTNNZ-HZFQQVEYSA-N 392.492 3.465 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)N2CCN(C)CC2)cc1 587906181 UBPLOJWILDLSQP-UHFFFAOYSA-N 382.891 3.065 30 1 GGEF CCc1ccc(NC(=O)[C@H](C)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1 3321760 KUHWJEBRGQMLLO-ZDUSSCGKSA-N 389.477 3.353 30 3 GGEF CC=C[C@@H]1C(C)=C[C@@H]2CC[C@H](C)C[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O 2356332733 JKLSVNLLSFWULH-PNTFAOKJSA-N 387.520 3.411 30 1 GGEF C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H]([C@@H](C)O)N(C)C1=O 101829282 OWLLKWVVYKECIA-PEMSCFSTSA-N 387.520 3.410 30 1 GGEF N#CCCCn1c(Cn2c(=O)n(C(F)F)c3ccncc32)nc2ccccc21 28821014 XFGSYUHPSPKRPG-UHFFFAOYSA-N 382.374 3.295 30 1 GGEF C[C@]1(C(=O)NCCC#N)CCN1C(=O)c1ccccc1CCc1ccccc1 61898604 BPXWCEPVAMBRHB-HSZRJFAPSA-N 375.472 3.106 30 3 GGEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(C)(=O)=O)c(C#N)c1)CC2=O 587482921 FMCMHYDSKQKGJZ-GOSISDBHSA-N 385.441 3.326 30 1 GGEF Cn1nc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891768 OBMVZDOPLWFRPN-UHFFFAOYSA-N 390.192 3.456 30 1 GGEF CN1CCc2c(Br)cccc2[C@@]1(C=O)c1ccc([N+](=O)[O-])cc1 963290139 UJAQEXIYDSWXID-QGZVFWFLSA-N 375.222 3.288 30 1 GGEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccc(F)c(F)c2)c(C(=O)OC)c1 169725524 RIVGROGLGITPDW-HNNXBMFYSA-N 386.354 3.476 30 1 GGEF CCOC(=O)C(/C=N/c1sc2c(c1C(=O)OC)CCCC2)=C(\O)OCC 103538096 GCJVKEUXWLGRQB-ZPLLKZDASA-N 381.450 3.485 30 1 GGEF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(C4(C#N)CC4)cn3)C2)cc1 142230621 PRBSUHPCHSOQKK-HNNXBMFYSA-N 376.460 3.101 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95898097 GMLMGXOKFZUTJK-AKFKNWHVSA-N 387.483 3.461 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCCN1CCOCC1 587899941 HPHVPTBXYFCFCS-UHFFFAOYSA-N 399.874 3.272 30 1 GGEF O=C(COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)N[C@H]1CCOC1=O 1857603704 NBDIYNZUBQQWIX-URPWPPKMSA-N 399.830 3.047 30 1 GGEF COc1ccc(OC)c(/C=C2\COC/C(=C\c3ccc(OC)c(O)c3)C2=O)c1 1857631289 NRCTXBITUFAVRQ-WDBVYENDSA-N 382.412 3.484 30 1 GGEF O=C(NO)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 26670691 YOZFGFQUBUJIAN-UHFFFAOYSA-N 384.413 3.399 30 1 GGEF CC(=O)O[C@@H]1O[C@H]2C[C@@H]3[C@](C)([C@@H]4C[C@@H]5C=CO[C@@H]5O4)[C@H](C)CC[C@@]13[C@@]1(CO1)C2 2356601491 XGLCMVKMPXZYOC-VSEVRGNYSA-N 390.476 3.151 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896068 OSHHDPKESHRUEH-ZLNRFVROSA-N 388.442 3.204 30 1 GGEF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1 586878728 DGVCWTPTQJNZNP-UHFFFAOYSA-N 380.367 3.388 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1n[nH]c2ncnc(Cl)c12 587890339 BBXPONHKEBFENB-UHFFFAOYSA-N 394.649 3.024 30 1 GGEF Nc1nc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587881720 YEGCUZBKAYMFHB-UHFFFAOYSA-N 384.650 3.040 30 1 GGEF CN(C)C(=O)c1ccc(NC2=NNC(=C3C=CC(=O)C=C3)c3ccccc32)cc1 13126121 DJVGMCMJTXLACK-UHFFFAOYSA-N 384.439 3.172 30 3 GGEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12 2356349212 XHBHYMSLBWDFRZ-BYIJLXJXSA-N 378.465 3.352 30 1 GGEF C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2OC(C)=O 2356676191 OLEWIVTYEADTEE-ZUUAEQEUSA-N 384.428 3.372 30 1 GGEF C=C1[C@H]2CC[C@@]3([C@H]([C@H]2O)[C@]24[C@@H](OC)CCC(C)(C)[C@H]2C[C@H]3[C@H]4N(C)CC)[C@@H]1O 2356718429 VHNCOQUXBOPWJU-LNYFEFNQSA-N 389.580 3.082 30 1 GGEF C=C(C)[C@H]1C[C@H](O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C/[C@@H]1O 95594086 YYUGIKUARXIIGN-FKJKANQRSA-N 378.509 3.458 30 1 GGEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C#N)c2c1 587621693 XQGMQIFHQCYAML-UHFFFAOYSA-N 386.389 3.066 30 1 GGEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1OC 587903285 BSAYZWSDGSVQRR-UHFFFAOYSA-N 375.764 3.452 30 1 GGEF CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)N(C)C)cc2)cn1 169706431 SZVAUHQEBPFIGV-IAGOWNOFSA-N 379.508 3.289 30 1 GGEF C=CC[C@@H]1C[C@]2(OC)[C@H](C)[C@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O 2356349785 OAMMTVKNLCCRSI-BNSWSQFDSA-N 376.449 3.391 30 1 GGEF CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3Cl)on2)c1 103226143 OZKXXWYRKLYWDQ-UHFFFAOYSA-N 399.838 3.195 30 1 GGEF CCN(CC)S(=O)(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 31676159 IDJJKAPCJNICIG-UHFFFAOYSA-N 384.461 3.044 30 1 GGEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(C)C(=O)CO 40441912 FXBVINCSIJOIGL-PHLOQUCOSA-N 390.495 3.171 30 1 GGEF CCCCCCC/C=C/[C@H]1O[C@@]23C(=O)O[C@]4(C[C@H](O)C[C@H]4[C@H]2C=C1C)C[C@H]3O 85646400 WLNUWQMGOYCODU-GFFGDELSSA-N 390.520 3.434 30 1 GGEF N/C(=N\C(=O)C[C@@H](c1ccccc1)c1ccc(F)cc1)NCCCc1c[nH]cn1 40394525 DXMSZROEMTUWSL-FQEVSTJZSA-N 393.466 3.135 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1 95898086 DGEMMPDKDCWCNC-FSSWDIPSSA-N 376.431 3.326 30 1 GGEF CC(C)(NC(N)=O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 146886564 VKMRDZOSQGVFSC-UHFFFAOYSA-N 392.463 3.394 30 1 GGEF COc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1OC 299825510 YQEBWNNIYSPWDE-QGMBQPNBSA-N 376.210 3.387 30 1 GGEF CNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879338 BPFGSQWPJBTOCE-UHFFFAOYSA-N 375.255 3.063 30 1 GGEF N#Cc1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878514 IJKQITUUJGXMLD-UHFFFAOYSA-N 387.222 3.274 30 1 GGEF C[C@](O)(C[S@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017405 CGVXZIKBTNOKCZ-CBZJRKILSA-N 396.390 3.074 30 1 GGEF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)CCCCC2)cc1F 225257635 JOTOJZKKVTWOJE-UHFFFAOYSA-N 394.468 3.245 30 1 GGEF COc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)C2CCC2)[C@H]1CO 95667323 QTSZKQFQUHEWSD-URVUXULASA-N 376.456 3.341 30 1 GGEF Cn1ccnc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341948 KUHLOIRXDSFFQX-RXVVDRJESA-N 377.375 3.433 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)[C@@H](C)N2C(=O)CCC2=O)cc1 587905088 KOEBDKLELHGQJA-CQSZACIVSA-N 395.842 3.469 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)n[nH]c1C1CC1 587880248 IDCPNCGULANCFM-UHFFFAOYSA-N 392.242 3.003 30 1 GGEF CS(=O)(=O)Cc1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685189 QPATWQLFAUBHBI-KMDAILJESA-N 385.470 3.279 30 1 GGEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(F)cc1 28827270 VLEICLMZSWRDOO-UHFFFAOYSA-N 392.438 3.128 30 1 GGEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccccc1 26381334 VUVGGMKIMHUWTJ-LPHOPBHVSA-N 382.485 3.069 30 1 GGEF N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1nccs1 72181608 HWQRBIQRGAZWGS-UHFFFAOYSA-N 395.469 3.056 30 1 GGEF CN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1 49072179 ABIUFIYFFWDIDH-IENJSVCTSA-N 376.460 3.489 30 1 GGEF COc1cccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)c3ccccn3)[C@H]2CO)c1 95872044 SYVOOQIJRHTUBY-RJGXRXQPSA-N 399.450 3.250 30 1 GGEF CN1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1 95875369 XOKMPFCSEYGAFJ-SMIHKQSGSA-N 378.491 3.080 30 1 GGEF O=CCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879553 UOJIDLJTDJENHP-UHFFFAOYSA-N 376.239 3.282 30 1 GGEF C=CCN(C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)OCC 587569108 FBVXEYOWPOTNJQ-ROUUACIJSA-N 383.400 3.367 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12 2356382123 NIDWPWZFCXNRLD-QTKAYYCXSA-N 390.476 3.494 30 1 GGEF C=C1CCC[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)[C@H](OC(C)=O)C[C@]4(C)C[C@]12O 2356798231 OZYPAMRZFQWDEE-WHVWYTALSA-N 376.493 3.332 30 1 GGEF CCc1cccc(S(=O)(=O)/N=C(\O)Nc2ncc(Br)s2)c1 45339545 CDARLLLKPJHKBU-UHFFFAOYSA-N 390.284 3.183 30 1 GGEF in-vitro CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065086 GKHREPFEKFJACW-IRXDYDNUSA-N 377.510 3.089 30 1 GGEF C[C@]12CC[C@@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N\OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O 95554271 ZPKNISUANZUGFX-YZSPBPGXSA-N 378.557 3.082 30 1 GGEF CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587882687 JRZAPYXEDWMBOF-UHFFFAOYSA-N 391.298 3.432 30 1 GGEF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)cc(Br)c2[nH]1 587277555 YCJUDRGYMOYMPI-QMMMGPOBSA-N 375.186 3.105 30 1 GGEF N#Cc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1C(F)(F)F 587128007 FGHWYUBGBREHSG-UHFFFAOYSA-N 379.252 3.496 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(CC(F)(F)F)cn1 587892781 MTPXOGPCHVKBDB-UHFFFAOYSA-N 390.192 3.463 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)[C@@H](O)C[C@@H]2OC(C)=O 2356508805 QXDYJWCVEXJQGL-GUUIKRHKSA-N 392.492 3.225 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]21C 2356519812 PXDWHOGTDYNMHZ-TWYSBDEFSA-N 388.460 3.369 30 1 GGEF C=C[C@]12CN(C(=O)OCC)CC[C@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2 2356752306 XMPQHDBGVZIIJS-WTNAPCKOSA-N 398.459 3.012 30 1 GGEF C=C(C)C/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12 71280479 SCSSZXFNHBOMBS-UHFFFAOYSA-N 378.457 3.414 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)[C@H](O)C[C@H]2OC(C)=O 238747927 QXDYJWCVEXJQGL-GUYLSHLJSA-N 392.492 3.225 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C1=O 587038287 GCLVHDIYRKJQHE-GFCCVEGCSA-N 380.351 3.246 30 1 GGEF COC1=CC(=CN/N=C(/C(=O)c2ccccc2)c2ccccc2)C=C(OC)C1=O 13118414 LKGULPVLKGHFHS-NJNXFGOHSA-N 388.423 3.390 30 3 GGEF N#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl 169324830 JGWIEHZNLZLGKQ-UHFFFAOYSA-N 391.818 3.290 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 1857623536 XMFOZWPYGNDNKK-UXMFAGORSA-N 398.499 3.341 30 1 GGEF C[S@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73224908 BWRWARXRSYCARL-WXVAWEFUSA-N 381.497 3.025 30 1 GGEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNC)c(OC)c1 43450412 WQCGFSJYZBLDLZ-GOSISDBHSA-N 380.529 3.021 30 1 GGEF COc1ccccc1-c1csc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1 82065335 OBNKTNFNIVOCQN-INIZCTEOSA-N 385.489 3.208 30 1 GGEF O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1cccc(Br)c1 96934336 UCPNJHZTNWVFFK-PNDHZVEESA-N 397.272 3.245 30 1 GGEF COCc1c(N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878073 ZBASZELJZLLCBF-UHFFFAOYSA-N 377.271 3.432 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CN2CCN(C)CC2)cc1 587905155 NEXYRFWVRODHTI-UHFFFAOYSA-N 382.891 3.179 30 1 GGEF Cn1ccnc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341946 KUHLOIRXDSFFQX-NQIIRXRSSA-N 377.375 3.433 30 1 GGEF CCn1cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587761706 CKDVYVRALIAOKP-PIGZYNQJSA-N 377.261 3.496 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(CO)cc1F 587891644 DFJCXLFXCFKEQD-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF N#Cc1c(O)nc(SCc2cccc(C(=O)NO)c2)nc1-c1cccs1 1772644214 CDQQWCLOMUMQMM-UHFFFAOYSA-N 384.442 3.194 30 1 GGEF CCOC(=O)c1sc2cc(Oc3ccnc(C(=O)NC)c3)ccc2c1C#N 1772590555 OKCHHTSKJYHQJM-UHFFFAOYSA-N 381.413 3.497 30 1 GGEF CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1 13555499 LMNSIDFBLDEQGO-LTRAUPRXSA-N 396.472 3.264 30 3 GGEF C=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 13758415 HZWJRQHKZPBREB-QKLQHJQFSA-N 375.465 3.341 30 1 GGEF C=C(C)C=Cc1ccc2c(c1O)[C@](O)(c1ccc(OC)cc1)[C@@H](OC)C(=O)N2 2356420148 QBZBACCGHXCJIP-RBBKRZOGSA-N 381.428 3.193 30 1 GGEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2ccccc2C1 103222912 HFHHFULFAGHDDL-GFUUNDCYSA-N 377.444 3.315 30 1 GGEF C=CCCC[C@H](O)C[C@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@H](CC=CCCO)O2 2356480986 YOCZDEFHAIBEAQ-RKYRPXKFSA-N 382.541 3.474 30 1 GGEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]2[C@]1(C)OC(C)=O 2356716604 SCABSDJTZPTGMT-KKXYHZGYSA-N 392.492 3.273 30 1 GGEF CC[C@H](O)c1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 43151350 YHIWRNUXTCDIEZ-FQEVSTJZSA-N 393.468 3.286 30 1 GGEF N#Cc1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144110181 SFXNQGRNNCIIBY-GOSISDBHSA-N 389.415 3.136 30 1 GGEF Cc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148219849 KKCKQAQSHHVSCO-UHFFFAOYSA-N 391.866 3.275 30 1 GGEF CCOC(=O)c1cc([C@@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)/C=C(/C)N)[nH]1 5543823 XGXCNPTUDNINHQ-LOKCTGBGSA-N 391.537 3.399 30 1 GGEF CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2cnccn2)cc1 1857748365 DRMQOESLRZXREY-SRZZPIQSSA-N 387.534 3.354 30 1 GGEF CCC1=CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@]42CN(C)C1 2356425976 UTUJKBUHRNZPHE-XLCBWDQYSA-N 385.504 3.107 30 1 GGEF COC1=C(c2ccc(OC)cc2)C(=O)C(=O)C(c2ccc(OC)cc2)=C1OC 2356550698 RVHMPIHHNZVLMH-UHFFFAOYSA-N 380.396 3.271 30 1 GGEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNCC)c(OC)c1 44247410 QCQQQSTVDBSNKR-IBGZPJMESA-N 394.556 3.411 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@H]12 2356382121 NIDWPWZFCXNRLD-HTJFHPCASA-N 390.476 3.494 30 1 GGEF Cc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(CC#N)c2)nc1 222634981 OICINHGTSQCGHN-MSOLQXFVSA-N 387.443 3.023 30 1 GGEF COc1cccc([C@]2(CCCC#N)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922685 GJTOXAJXFFDOLU-QHCPKHFHSA-N 377.488 3.480 30 1 GGEF O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 19904160 KSKPDSZJMQNRRQ-KRWDZBQOSA-N 385.803 3.393 30 1 GGEF COc1cc(NC(=O)c2ccc(C#N)cc2)ccc1NS(=O)(=O)C(F)(F)F 1857593101 SHFVSVAENDUQLO-UHFFFAOYSA-N 399.350 3.081 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C 2356464514 MNVRAOVFMUQPHL-BTZPKTIDSA-N 390.476 3.455 30 1 GGEF CC1=C[C@@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC(=O)[C@]2(C)O[C@H]2CCC(C)=CCC1 2356586025 JOVYFBWUUNMLHV-FFUNNMLOSA-N 375.509 3.289 30 1 GGEF CC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1 221933130 JPRBAWSCVHJEHX-BJESRGMDSA-N 387.483 3.248 30 1 GGEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C\[C@@H](C)C1 148977212 LRQSUMUIBKNZKW-AWJXAEAHSA-N 396.549 3.416 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3F)ccc1N[C@H]2CO 95667967 DQLIPAPDGMBRBC-HYVJGQCMSA-N 378.447 3.312 30 1 GGEF COc1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1 95897616 GFCHHJHQHLJENX-ZLNRFVROSA-N 399.450 3.250 30 1 GGEF Cc1cc(OC[C@]2(c3ccccc3)C[C@@H]2C(=O)N=c2ccc(C#N)c[nH]2)cc(C)n1 473135460 QCSHHDMYTXAHSG-QPPBQGQZSA-N 398.466 3.362 30 1 GGEF C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12 299828701 SBVXZSHFMCCSAS-UHFFFAOYSA-N 381.229 3.296 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)c([N+](=O)[O-])c1 587892339 QHPWMKTVASXCPY-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CCNS(=O)(=O)C2CC2)cc1 587918223 HLCPEYVKFPHZHT-UHFFFAOYSA-N 389.904 3.373 30 1 GGEF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586936846 ATDGTPVEXKFELK-GFCCVEGCSA-N 379.445 3.050 30 1 GGEF C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCOCC3)cc21 3050278 QYNBXVVEFNUQMB-UHFFFAOYSA-N 380.469 3.456 30 1 GGEF COc1ccc(CO[C@H](CCCCC(=O)NO)C(=O)Nc2ccccc2)cc1 28956981 OZJXHJVEBWDACK-LJQANCHMSA-N 386.448 3.285 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356611360 UEYXHFVQQGVQGL-FNGGEKSCSA-N 376.449 3.058 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 2356737866 XIPCRMWPXWHXFY-NMJODBOBSA-N 378.509 3.002 30 1 GGEF CC(C)C[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1 36287333 FQUZKOFMRJWANS-SFTDATJTSA-N 381.472 3.319 30 1 GGEF CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO 95898044 FHQNTJUBGIRGFL-BHIFYINESA-N 379.504 3.389 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cncc(Cl)n12 587890402 FJJKTTHFNQIMKD-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C 168147590 SCTROFAFVZDPGV-JOCHJYFZSA-N 378.428 3.006 30 1 GGEF CC(C)[C@@H]1C[C@H](COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1 209705255 UXFRLCSTYRJUCE-KNQAVFIVSA-N 390.483 3.420 30 1 GGEF O=C1/C(=C/c2ccc(O)cc2)Oc2c1c(O)cc(O)c2-c1ccc(O)c(O)c1 1857751344 FGCBGPFBKRVZNH-IDUWFGFVSA-N 378.336 3.498 30 1 GGEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 1857765691 QRUQBPVCSZWQQT-OAQYLSRUSA-N 390.439 3.499 30 1 GGEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccco2)cc1 100447302 YPQVDPVTVLJMNP-KUTDGVADSA-N 397.427 3.279 30 3 GGEF Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/O 29044244 JFOADMWQXWRMGB-YCPBAFNGSA-N 377.383 3.148 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)CC[C@H]2O1 2356807969 YIDCIKXOFUNWFN-HWQAQQKDSA-N 392.492 3.225 30 1 GGEF CC(=O)/C=C/[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 40393216 DNLDAHHULAHYBC-FBZGKKRMSA-N 394.471 3.174 30 1 GGEF COc1ccccc1-c1ccccc1[C@H]1[C@@H](CO)N(C(=O)C2CCC2)[C@H]1C#N 95668262 QTSZKQFQUHEWSD-TUNNFDKTSA-N 376.456 3.341 30 1 GGEF O=Cc1nc2ccccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890408 FNKGHPNBTAECFY-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF C[C@@](CCc1ccc(-c2ccccc2Cl)cc1)(C(=O)NO)S(C)(=O)=O 169708128 ZEGVPZHNISXVBG-GOSISDBHSA-N 381.881 3.248 30 1 GGEF Cc1nc(C(=O)N(C)Cc2ccc(C(=O)NO)cc2)cc2c1[nH]c1ccccc12 1857775229 YSJJTXLHAXNFHX-UHFFFAOYSA-N 388.427 3.416 30 1 GGEF CCOC(=O)C1[C@H]2CC[C@H]1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 102952785 BWRSURNCUXHFCI-LFVMAQABSA-N 376.369 3.270 30 1 GGEF N#Cc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1 64573202 GGDINBVCDGNASK-AWEZNQCLSA-N 377.473 3.098 30 1 GGEF C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@H]1c1ccccc1 29308177 XXTJSCZDJAZXOP-DLZWTQKGSA-N 376.481 3.161 30 1 GGEF COc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCCCN(O)C3=O)cc2)cc1 29129903 ZCLGRPDLXFVIIK-GOSISDBHSA-N 391.445 3.032 30 1 GGEF C=CCCC[C@H](O)C[C@@H]1CC[C@@]2(CC[C@@H](C)[C@H]([C@H](O)C/C=C\CCO)O2)O1 36408550 UFINFOBIPVLSLP-JCKOQQHWSA-N 382.541 3.474 30 1 GGEF CC(C)[C@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 96901771 IJRNJILITQTTQC-QRVBRYPASA-N 388.508 3.429 30 1 GGEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2c(C(=O)OCC)cc(OC)cc12 238732652 GXBWKFQJYXUWAB-RIYHHTFRSA-N 396.487 3.350 30 1 GGEF COC(=O)[C@H]1CC(=O)N(c2ccccc2C#Cc2cc(Cl)ccc2OC)C1 587902368 DHMQIBFYROBBRT-INIZCTEOSA-N 383.831 3.274 30 1 GGEF Cc1cc(C#Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1[N+](=O)[O-] 587262411 RMOYTNBUPVGSRP-UHFFFAOYSA-N 376.416 3.012 30 1 GGEF CCNCC(=O)Nc1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1 1772639249 UYJWWCAUHARNGL-UZYVYHOESA-N 388.518 3.059 30 1 GGEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 104046367 JMLSNNAFGHAIRP-YDJIHCHBSA-N 394.471 3.211 30 3 GGEF CCCCCC(=O)NCCC[N+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C 28973432 HQGLTMUVZGGYQH-VYOJZBOUSA-O 377.549 3.476 30 1 GGEF CC(=CCC[C@](C)(O)[C@H]1CC2=C(O1)[C@H](O)CCC2=O)CCC=C(C)C(=O)O 2356645428 QETAPCLLJJFFKU-OPYAIIAOSA-N 378.465 3.042 30 1 GGEF CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)Nc3cccc4ccccc34)[C@H]12 29062495 NNWHNJLTGPYXGK-XQSDAZGWSA-N 398.418 3.097 30 1 GGEF CCCCCCCCCCCCCCO[C@@H](CNC(=N)N)Cc1nnn[nH]1 43273862 FJQWRUHFEGKHGY-QGZVFWFLSA-N 381.569 3.312 30 1 GGEF CC1CCN(c2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)CC1 82158570 YLXODTBZLIZKCD-UHFFFAOYSA-N 375.476 3.488 30 1 GGEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2cncnc2)[C@@H](CO)N3)cc1 95877788 OJPSSNMDLMWGJB-ZTCOLXNVSA-N 397.482 3.365 30 1 GGEF N#Cc1c(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892301 PETFCHYABDQBBY-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF N#Cc1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cc1C#N 586956191 YYGKKXCPUPNJQN-UHFFFAOYSA-N 397.847 3.021 30 1 GGEF Cc1sc2c(c1C)CCN[C@]2(CC#N)c1ccc(N2CCN(C)CC2)cc1 963027633 QGBFCKYUHQMTMR-JOCHJYFZSA-N 380.561 3.420 30 1 GGEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1 169307308 UNUONCSKVQYJDM-MOPGFXCFSA-N 385.471 3.263 30 1 GGEF CC(C)CC(=O)c1ccc2c(c1)[C@@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2 169685137 KKKIPUHVQOUJTL-ZTBJCTOSSA-N 399.472 3.001 30 1 GGEF N#Cc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1 1857556571 NFYPYIIFMGNLPU-UHFFFAOYSA-N 382.228 3.014 30 1 GGEF COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1cc([N+](=O)[O-])ccc1O 1857636637 FVCVJIOTLQOHIO-MRXNPFEDSA-N 386.404 3.077 30 1 GGEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@H]1O 3871704 CTPOHARTNNSRSR-FDPWYIJTSA-N 398.499 3.286 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OCC)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356497258 ILBHWUNTSALJSP-MRBCGUHKSA-N 390.476 3.265 30 1 GGEF COc1cccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1 100369522 LUKHVYWOHOTHHJ-QKDOTCOFSA-N 387.436 3.424 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1 113411718 FTGDHOMMZRUQSG-AWEZNQCLSA-N 390.409 3.308 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356570731 UANBPOFVSIOQIA-ADIYBXDDSA-N 398.499 3.341 30 1 GGEF CC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1/C(C)=C/C=C\[C@H](C)/C=C/CC(C)C 238789411 DPOPAXHJZJBKAU-NGXVGLQISA-N 376.493 3.138 30 1 GGEF CC[C@]1([C@H]2C(=O)C=C(C)OC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587832279 JFAWAJGZAOIPHP-COJQNKITSA-N 396.256 3.374 30 1 GGEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962702483 AAJLQTPMPUXPIF-MGPUTAFESA-N 387.357 3.424 30 1 GGEF CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1 1857640158 MIKJZSSGWVFBKS-UHFFFAOYSA-N 376.445 3.488 30 1 GGEF CCN1C(=O)N(CC)[C@@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccc(OC)cc1 1857646516 TYCIBAFHRKFHBF-DXPXXDETSA-N 387.509 3.158 30 1 GGEF C=C(C1CCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1 2356365160 GOHSWGBXIWFSMW-DGYCAGFBSA-N 377.573 3.175 30 1 GGEF O=C(/C=C/c1ccc2c(c1)[C@@H](O)CC1(CCN(Cc3ccccc3)CC1)O2)NO 73224749 HVBDDBUKWJWNSG-JCOOBLOPSA-N 394.471 3.056 30 1 GGEF COc1cc(CCN/C=C2\C=C(Cl)C=C(Cl)C2=O)c([N+](=O)[O-])cc1OC 138259263 VXXQTPSPAGJQNA-PKNBQFBNSA-N 399.230 3.456 30 3 GGEF N#C[C@H](Cc1ccc2c(cnc3cc(F)ccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 226100252 QJNLKABXJHEPTA-TVZIFOOBSA-N 388.446 3.218 30 1 GGEF CC(=O)Nc1cc2c(ccn2-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1C 84712713 VTLVHYIODZODFB-UHFFFAOYSA-N 385.431 3.386 30 1 GGEF C=C(C)COc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 146064799 FGZYHGSQWXMZED-FQEVSTJZSA-N 397.504 3.351 30 1 GGEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C(C)C)[C@@H]12 238745805 OPPJRRHVTZBWTQ-IUWJMTMHSA-N 376.449 3.270 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cccc(Br)c3[nH]2)cc1[N+](=O)[O-] 587261757 HVGINNKXLFISBH-UHFFFAOYSA-N 388.177 3.382 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c[n+]([O-])ccc2c1 587884085 COVKCIGDMMTYMP-UHFFFAOYSA-N 385.250 3.490 30 1 GGEF N#CCC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889398 ZGFCTPUAVNDRNZ-UHFFFAOYSA-N 386.238 3.195 30 1 GGEF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Cl)nc(C#N)c4[nH]3)cc12 587038015 OYULYQUVZKPOME-QMMMGPOBSA-N 399.867 3.231 30 1 GGEF O=c1[nH]c2ccccc2nc1-c1ccccc1NC/C(O)=N/C[C@H]1CCCO1 3045660 FWGRYWDVLJCIJI-CQSZACIVSA-N 378.432 3.138 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=C/C(=C\C(C)=O)N4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 200663414 NMHIDUZCVVWJOI-ASUBQZNMSA-N 390.483 3.179 30 1 GGEF CN(C)C/C(O)=N/c1nc2cc3nc(/N=C(\O)CN(C)C)sc3cc2s1 27180086 VBACVKROBJUHLJ-UHFFFAOYSA-N 392.510 3.205 30 1 GGEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887477 OROZSQJVHMHISU-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF CNC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894027 PJFZKWMAADCVHR-UHFFFAOYSA-N 393.245 3.203 30 1 GGEF C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12 59182250 JTYPGOPRFOHQFJ-AWEZNQCLSA-N 384.384 3.065 30 1 GGEF biogenic,in-vitro CC1(C)C2=Nc3ccccc3[C@@]23C[C@]2(NC(=O)O3)[C@H]1C[C@@H]1CCCN1[C@H]2C#N 2356631723 MJAHQBSZAYUSFL-FPVYODSKSA-N 376.460 3.253 30 1 GGEF N#C[C@H](C1CCCCC1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219319337 LWNCMOYGNIEUBB-LJQANCHMSA-N 394.498 3.459 30 1 GGEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72102501 IESOAUGVUZTNQE-SNVBAGLBSA-N 385.317 3.335 30 1 GGEF O=C(O)Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894193 UQXMWOCRGAIUGN-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF C=C(C)[C@@H]1C(=O)C=C(C)C(=O)[C@H](OC(C)=O)[C@H](C(=C)C)CCC2=C[C@H]1OC2=O 2356459333 INCMLVABIJDPHM-HKJQZYRSSA-N 386.444 3.033 30 1 GGEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5cccnc5)C[C@@H]3N4)cc2)cc1 100101589 YQGYXFVIUGYHFS-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@H]2F)C1=O 53006976 UKSFSVDAAWLYGY-QZTJIDSGSA-N 390.361 3.124 30 1 GGEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@@H]2F)C1=O 53006977 UKSFSVDAAWLYGY-ROUUACIJSA-N 390.361 3.124 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@H]12 2356634597 KFHRWZQCLONLCX-VWEWRVINSA-N 390.476 3.001 30 1 GGEF C=C1[C@@H](OC(=O)CC(C)C)CC2=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356654048 VMZPMJZNNBIDDN-XRULBBBTSA-N 388.460 3.272 30 1 GGEF Cc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)Cc3cccnc3)[C@H]2CO)cc1 95667359 RSINUFHUWWCRHI-GIFXNVAJSA-N 397.478 3.479 30 1 GGEF CCCCCCC[C@@]1(O)CC2=C(CO1)C(=O)c1c(cc(OC)c(O)c1O)C2=O 238737012 ZBLKUFOXYCLHOV-NRFANRHFSA-N 390.432 3.251 30 1 GGEF CC/C=C/C(=O)NC[C@@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 238746073 XBGPDPQTBGUJBN-ROSSNEFBSA-N 387.439 3.460 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(Cl)cn1 587888931 DOZGWNFPHDISHW-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1OC 587887595 UBCDXKCVIKDVIW-UHFFFAOYSA-N 379.243 3.116 30 1 GGEF C#CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769482 NSLZIQCLCDVAGE-YUNKPMOVSA-N 399.263 3.346 30 1 GGEF CC(=O)OC[C@H](C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C 156754687 JDNNFLXSRBMCSQ-KRQBBKCRSA-N 390.476 3.043 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1ccccc1OCCF)C[C@@H]2O 1857542005 FFCJXHYQEYMDJR-QFIPXVFZSA-N 383.463 3.377 30 1 GGEF N#Cc1c(NC(=O)c2cc(OCC(N)=O)ccc2Cl)sc2c1CCCC2 103264051 PNHBEQABIFIGDV-UHFFFAOYSA-N 389.864 3.268 30 1 GGEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)O 43202000 WGCJJIBXHZNEPP-UHFFFAOYSA-N 399.394 3.154 30 1 GGEF COC1=C(OC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587811983 YEQDGCURGUJKCY-MGNBDDOMSA-N 396.256 3.351 30 1 GGEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884112 FXIVURQESYKBFE-UHFFFAOYSA-N 375.255 3.063 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c([N+](=O)[O-])c1 587881333 UDTQKMYSTKWOSI-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF Cc1cc([N+](=O)[O-])cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889656 RKKGBKOJJXJVDL-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587893575 YCFRPQLNVWJHBS-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CC(C)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887672 XVRXMZOEIOVOQM-UHFFFAOYSA-N 377.275 3.314 30 1 GGEF CC(=O)Oc1cccc2c1C(=O)C1=C[C@H]3C[C@H]4CO[C@@](CC=C(C)C)(C3=O)[C@@]14O2 1857543223 IWLDNXUZYJKXGS-DZWXGZLXSA-N 394.423 3.196 30 1 GGEF CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3c(N)cccc3F)O[C@@H]1C2 1857552698 JNDOITUAOKFKBQ-DFVSYVKXSA-N 386.276 3.280 30 1 GGEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 1857640969 IKMCKCPOKDVLJZ-JLKBWNLUSA-N 382.401 3.091 30 1 GGEF C[C@H](C#Cc1cccs1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656053 MHPSHDZJUBGRON-SNVBAGLBSA-N 397.843 3.271 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=CC[C@@]21C 2356496603 LKDBMCQRUCJSIR-LMIIEUPDSA-N 386.444 3.289 30 1 GGEF O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1cccc(Oc2ccccc2)c1 35270767 OOSNAMAGFDJCOX-NRFANRHFSA-N 390.439 3.459 30 1 GGEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CCC2)CC1 220937461 BPLUBVXNILZPHL-UHFFFAOYSA-N 396.470 3.122 30 1 GGEF CC(C)C[C@@](C)(O)c1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299825274 FIOFSEHTRJVXMN-IFMALSPDSA-N 395.459 3.058 30 1 GGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3c(C#N)cnn3c2)N1 587790963 DMBSVKCNKTWURM-JDNHERCYSA-N 386.228 3.126 30 1 GGEF COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)c1 103990234 ISXFINQXBOAMRD-LAFOYAEKSA-N 390.395 3.305 30 3 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3C[C@H]4CCC[C@H]4C3)n2)cc1 113409557 YXQRQKFILNNGPO-BULFRSBZSA-N 388.515 3.180 30 1 GGEF CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 28569978 LVEKKKOEMDTYBD-UHFFFAOYSA-N 390.412 3.063 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@H]21 2356626622 DNLZLOKORIRWAI-MACLSUTQSA-N 390.476 3.001 30 1 GGEF CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](CC=C2C)[C@@H]1C 2356645591 WWRZQUIPJGHZFD-CJJLUVRUSA-N 387.476 3.122 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(O[C@@H]3CCN(C)C3)cc2)cc1 113413710 VHPBIALUXOSINK-MHECFPHRSA-N 376.500 3.236 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](CCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@@H]13 2356786933 TUWIOVPLTXSCOF-ZRJJWSOFSA-N 388.460 3.282 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@H]2O1 34721822 SBHQTFJDBYTNNZ-LFAVWFGJSA-N 392.492 3.465 30 1 GGEF O/N=C1/C[C@@]2(N3CCOCC3)[C@@H]3CC/C(=N\O)[C@@H]2C[C@@]1(Cc1ccccc1)C3 195514520 QNEAMANBFQKGEZ-SKZSKPEESA-N 383.492 3.171 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896069 OSHHDPKESHRUEH-ZRBLBEILSA-N 388.442 3.204 30 1 GGEF N#Cc1cnn(C(=O)N2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1 299823822 ATQGOVCLTGCFSF-UHFFFAOYSA-N 387.443 3.333 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cc([N+](=O)[O-])c1 587883065 UXHOEWZMAAXVQN-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF COc1ccc(Cl)c2c1CCNC21CCN(C(=O)c2ccc(C#N)cc2)CC1 963270696 QTBYZDJDGWWKNS-UHFFFAOYSA-N 395.890 3.497 30 1 GGEF O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCC[C@H]32)cc1 1772574982 AMHMTADRKQMPBW-HXUWFJFHSA-N 389.455 3.418 30 1 GGEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC)C2(C)C 1857627101 QYNNSGRYULDQQR-YBKNFEPASA-N 390.520 3.194 30 1 GGEF C=CC[C@@H]1C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O 2356349788 OAMMTVKNLCCRSI-RERAUARKSA-N 376.449 3.391 30 1 GGEF N#Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 28529565 ROVVFMMVPKOMBY-UHFFFAOYSA-N 375.432 3.240 30 1 GGEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@]2(OC)OC[C@@]3(C)O[C@]23CC1 2356805394 VHVKMEOAAXNUOX-YYDGMXKLSA-N 392.492 3.444 30 1 GGEF COc1ccccc1[C@@H](C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N 82065422 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3.459 30 1 GGEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CCC1=O 195198924 RPKHAXXJGNCVSE-ADSGZPHMSA-N 376.493 3.308 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](/C(=C/CO)CO)C[C@H]3O[C@@]312 58519420 SELARUZWLUOYFE-NSFMWEDBSA-N 376.537 3.049 30 1 GGEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCC3=CCCCC3)n2)o1 28759087 VVGGFTKXRWIMOF-UHFFFAOYSA-N 387.509 3.466 30 1 GGEF C=C(C(=O)OC)[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C[C@@H]1CC 2356651030 AGEICTTZLXNHHA-QTLCSOKXSA-N 396.487 3.384 30 1 GGEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2[N+](=O)[O-])cc1O 116757315 BKHNLDQVVSRLCV-YBSXJGAUSA-N 383.356 3.270 30 1 GGEF CCCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73169460 STRSTNFXQCOCRS-UHFFFAOYSA-N 392.860 3.387 30 1 GGEF Cn1nnnc1/N=C(\O)N1CCC2(CC1)CC(c1ccc(F)c(Cl)c1)C2 73160999 XAVXSOXIUWWHLN-UHFFFAOYSA-N 378.839 3.208 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCCO 587879118 JWXQCPGXFFTINF-UHFFFAOYSA-N 378.255 3.075 30 1 GGEF C[C@H](Oc1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1)c1ccccc1 169686531 MEPPBDPLQKRERO-YWZLYKJASA-N 391.489 3.068 30 1 GGEF N#Cc1ccc(CN=c2[nH]c3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1 1857564562 IYZYBMARCVYTHS-UHFFFAOYSA-N 397.394 3.200 30 1 GGEF CCCCCCCC(=O)NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 34717645 JEMREIODGRRMCB-KRWDZBQOSA-N 392.521 3.436 30 1 GGEF Cc1cc(C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877291 CKIUYFURABOOAQ-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF C#CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769474 NSLZIQCLCDVAGE-FKIZINRSSA-N 399.263 3.346 30 1 GGEF C=C(C)COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC 963465307 BMEWPEQSOBYAKK-LAUBAEHRSA-N 383.444 3.352 30 1 GGEF Cc1ccnc2c1CCN[C@@]2(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 963073379 PTKPUXNCVDSGJK-QFIPXVFZSA-N 382.288 3.238 30 1 GGEF CO[C@H](C)[C@]1(CC#N)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963185179 KPPFRDHCPPKWIF-UQHVFFSPSA-N 376.762 3.102 30 1 GGEF C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC 1772641042 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376.456 3.341 30 1 GGEF CC(C)(Cc1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1)[N+](=O)[O-] 11422399 LAYFYVAWRJMLET-SFHVURJKSA-N 375.469 3.250 30 1 GGEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@@]12C 2356423607 HSSQDYHMGNIPPC-KBWSPFRESA-N 396.524 3.241 30 1 GGEF CC(C)=C(CO)C[C@@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356370249 OEHZIHMQTHMCMM-XZOQPEGZSA-N 398.455 3.168 30 1 GGEF CO[C@]12CCCC[C@@H]1c1ccc(F)cc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26955734 HRBIWFBRCHMSNN-GBNCVXIASA-N 378.488 3.352 30 1 GGEF C=C(CCC(C)C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1 2356703856 XIWOSZSAWJPJMA-MWGJNXKLSA-N 379.589 3.421 30 1 GGEF C#CCNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12 71295586 CKBJXWGBCBLAAX-UHFFFAOYSA-N 390.453 3.045 30 1 GGEF C#CCn1cnc(C[C@@H](CO)Nc2nccc(-c3cc4ccccc4s3)n2)c1 45390847 MYGFWENQRHGWCT-KRWDZBQOSA-N 389.484 3.204 30 1 GGEF CC[C@@H](C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(CCN=N3)[C@H]21 238753637 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COc1ccc(F)cc1-c1ccccc1/C=N/NCCN1CCC[C@H](C(=O)O)C1 95594511 DUDMNCJVQBNQGH-YSGZUTGPSA-N 399.466 3.221 30 1 GGEF N#Cc1ccc(-c2ccc(-c3nncn3-c3ccc(N4CCNCC4)cc3)o2)cc1 299826743 SGQPFUFLNQMOHW-UHFFFAOYSA-N 396.454 3.476 30 1 GGEF C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723470 VFGLOQVGJPDFIT-AEFFLSMTSA-N 386.404 3.335 30 1 GGEF CCN1C(=O)N(CC)[C@H]2[C@H]1N=C(SC)N2/N=C/C=C/c1ccc(OC)cc1 1857646518 TYCIBAFHRKFHBF-NVKYLEEGSA-N 387.509 3.158 30 1 GGEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@H]3[C@@H]2F)cc1 53007033 UZRGPQNCKURULM-RTBURBONSA-N 386.398 3.293 30 1 GGEF C=C1[C@@H](OC(C)=O)C[C@@]23COC(=O)C2=CC[C@H]2c4occc4C(=O)C[C@]1(C)[C@@H]23 139222175 YMTVHZDOUFZPRS-UQFSBYMBSA-N 382.412 3.337 30 1 GGEF Cc1ccccc1[C@H](C)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735606 ZZUNCDMEACMLMW-KYNGSXCRSA-N 387.501 3.162 30 1 GGEF C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O 101834754 JKLSVNLLSFWULH-YLSRRJJHSA-N 387.520 3.411 30 1 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100897880 LKQGPHHDCXKQMW-SKSQCXPCSA-N 395.802 3.362 30 1 GGEF CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@H]2[C@H]1O 2356725552 OQFXTROEGKHUNA-ODCIOILUSA-N 376.493 3.059 30 1 GGEF Cc1cc(CCC(=O)O)ccc1-n1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1 35907410 GBWZWWMRUGIEDL-UHFFFAOYSA-N 391.431 3.314 30 1 GGEF CCCc1c(COc2ccc(/C=N/NC(=N)N)cc2)ccc(C(=O)CC)c1O 38723009 TUJFUBGJRSXFHG-WYMPLXKRSA-N 382.464 3.333 30 1 GGEF in-vitro C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C\CC[C@]2(COC(C)=O)O1 195505403 KMXSIXIXRFATQL-BOEVTEEVSA-N 390.476 3.352 30 1 GGEF C=C(C)[C@H](O)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12 59182249 JTYPGOPRFOHQFJ-CQSZACIVSA-N 384.384 3.065 30 1 GGEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(Cl)n1 587889714 ADRCNKOLRMDZPO-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(C#N)ccc12 587789251 ARCFWDFWTGNWIN-LZVRBXCZSA-N 386.224 3.190 30 1 GGEF C#Cc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587595100 MTBHEOBMZDLCJH-CVDCTZTESA-N 383.359 3.183 30 1 GGEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1N 587891634 CZSOBWKMUMCOOA-UHFFFAOYSA-N 380.250 3.467 30 1 GGEF COc1ccc(OC)c2[nH]c(=O)c(CC/N=C(\O)Cc3ccc(F)cc3)cc12 4032785 HYIJLQTUDXWNMH-UHFFFAOYSA-N 384.407 3.426 30 1 GGEF C=C(C(=O)OC)[C@H](CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/[C@@]1(C)CCC(=O)O1 200465457 GICRDLNNQZAEEW-YCELWOGJSA-N 378.465 3.291 30 1 GGEF O=C(COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O 1857570718 GVGBKCMZQBDMLV-HKMNZKMDSA-N 399.830 3.047 30 1 GGEF CC(=O)O[C@@H]1C=C[C@@](C)(CCC=C(C)C)CC=C(CO)C(=O)C=C[C@@]1(C)O 1857743867 YBWWNLHMCKGQIJ-BHIFYINESA-N 376.493 3.426 30 1 GGEF Cc1cccc(C[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C(=O)NCC#N)c1 1857752288 CCRAZEZDKODGEX-FQEVSTJZSA-N 377.488 3.273 30 1 GGEF COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2 101658838 NYTOIQMFKVKANY-SQFISAMPSA-N 399.200 3.207 30 1 GGEF CC[C@H](C)[C@H](C[C@@H](S)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 29549667 IHTWVOPNLZPQFP-BHHKEHIISA-N 394.581 3.302 30 1 GGEF C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118930349 OEMKUEDWDSBGFI-AFTAHOEJSA-N 382.500 3.277 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](CCC[C@@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356751117 JNHPBAOKJPVXPD-FACIQBDNSA-N 398.496 3.397 30 1 GGEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCCCC2)no1)NO 34230141 GIAVIYZYXMFIGR-MRXNPFEDSA-N 392.500 3.425 30 1 GGEF O=C1C=C[C@@]2(C=C1Cl)OC[C@H](c1cccc(I)c1)O2 96916799 BXDYYRNLOHCNLY-ZIAGYGMSSA-N 388.588 3.337 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(F)c1F 587893596 YQSNCONULVIMLZ-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF COC1=C/C(=C/c2c(N)n3c(-c4ccccc4)csc3nc2=O)C=CC1=O 5701507 WSRLPKLTXILXIT-FMIVXFBMSA-N 377.425 3.058 30 3 GGEF COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c(C#N)c2)n1 206768585 XKWNKVBOJARZTP-UHFFFAOYSA-N 379.395 3.221 30 1 GGEF OCCC#Cc1ccc(OC[C@]2(Cc3cccc(Cl)c3)CCCNC2)cn1 1857588147 KVFPOMUPXTUTOY-QFIPXVFZSA-N 384.907 3.460 30 1 GGEF O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)c(-c3ccc(O)c(O)c3)c(O)c21 1857752408 MEBVPSVMQJPCAI-FMQZQXMHSA-N 394.335 3.203 30 1 GGEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O 2356716607 SCABSDJTZPTGMT-YHBROIRLSA-N 392.492 3.273 30 1 GGEF CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069603 OZPJJAUUELFAMZ-SFHVURJKSA-N 380.444 3.459 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC 299834356 LFRPIEBOCOLPAZ-NSLJXJERSA-N 398.411 3.379 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1Oc1c[nH]c(=N)[nH]c1=N 587916828 RXXVKKMKUQKQBR-UHFFFAOYSA-N 384.798 3.295 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1C(=O)O 587880956 DCMQIECKFSFXJG-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF NC(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879572 VCHIFRWCZGMJML-UHFFFAOYSA-N 376.243 3.194 30 1 GGEF CC(=O)/C(=C(\C(=O)O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 1492379 GVTWQCCQMGSVGX-WUKNDPDISA-N 378.833 3.328 30 1 GGEF O=[N+]([O-])c1ccccc1S(=O)(=O)NN=C(c1ccccc1)c1ccccc1 1857579280 ALFUQXRWFJABKZ-UHFFFAOYSA-N 381.413 3.326 30 1 GGEF CCOC(=O)C1=C(C)N(CC)/C(=N\N=C(/C)c2cc3ccccc3oc2=O)C1 1857752562 BMKMNIYHCFBKMM-VUYAUAEQSA-N 381.432 3.478 30 1 GGEF COC(=O)[C@@]12O[C@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356359271 HJMIYSASFRQAAW-FGZHOGPDSA-N 379.412 3.044 30 1 GGEF CCO[C@@H]1C2=C(C(=O)[C@]3(C)C(=O)C=C(C)[C@@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@H]1OC3=O 2356477730 FUCXDKONOSGQMZ-SXOWEXCGSA-N 384.472 3.174 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@@]2(C)O[C@H]2CC1 2356752613 CMMSHXJIVVKGEQ-HXHBTQRASA-N 392.492 3.491 30 1 GGEF COc1cccc2c(=O)c3c(OC[C@@]4(C)CO4)cc(OC[C@]4(C)CO4)cc3oc12 140070061 NTYQDZHWCMEGAD-YADHBBJMSA-N 398.411 3.290 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)n[nH]1 587891672 LPPNGHRLKNTCOC-UHFFFAOYSA-N 376.165 3.446 30 1 GGEF C=C(C)C(=O)OCCOC(=O)C[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587477402 BYKRXLHNLGOUNY-OAQYLSRUSA-N 390.432 3.121 30 1 GGEF N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12 169312164 YUCQGCQXOAXMDQ-SFHVURJKSA-N 384.439 3.146 30 1 GGEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2OC)nn1 1857769809 RPKOCMOXFYZYHS-CMDGGOBGSA-N 379.416 3.466 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]12 2356540418 WVPPLOSRTXOZAP-XHMTVPDMSA-N 394.508 3.161 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95877905 AKDQVLRZZKCBPR-JMUQELJHSA-N 378.447 3.312 30 1 GGEF CCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95587555 QIQBZAGIWZMJJI-UHFFFAOYSA-N 380.462 3.352 30 1 GGEF CC(C)Oc1ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 586929733 ZOXNQBFGKVEKRN-UHFFFAOYSA-N 384.461 3.042 30 1 GGEF CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356337892 GRUVGBVSXJLAOU-LPINMEDASA-N 390.476 3.043 30 1 GGEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)Cc1ccccc1 26390951 VUVGGMKIMHUWTJ-VQIMIIECSA-N 382.485 3.069 30 1 GGEF CCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43628012 RZDZZBTWBKGKDC-KRWDZBQOSA-N 375.425 3.438 30 1 GGEF C[C@@]1(c2cnc(C#N)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333231 BQTFWAJQGHBGGJ-CTNGQTDRSA-N 375.359 3.467 30 1 GGEF COC(=O)C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3[C@H]2C=C1 1772620786 ZHHRXSGKGNSUCV-LEEXQRRLSA-N 397.438 3.039 30 1 GGEF CO/N=C1/C=C\C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 169296288 NAFCPJAGNZDFOZ-PFLWTFKASA-N 393.823 3.125 30 1 GGEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C\[C@@H](C)C1 169304761 LRQSUMUIBKNZKW-ZKISCFIXSA-N 396.549 3.416 30 1 GGEF O=[N+]([O-])c1ccc(S(=O)(=O)/N=C(\O)Nc2cccc(C(F)(F)F)c2)cc1 26493332 YJIIJYIWHMPOEL-UHFFFAOYSA-N 389.311 3.328 30 1 GGEF C[C@@H](Cc1ccc(C#Cc2cnc(N3CCCCC3)nc2)cc1)NC(=O)C1CC1 113414130 AZNMGMAAWYJXSC-SFHVURJKSA-N 388.515 3.324 30 1 GGEF C=C(C(C)=O)[C@H](C)CO[C@@H]1O[C@]2(C)O[C@H]([C@H](C)C(=C)C(C)=O)OC[C@H]2[C@@H]1C 2356755523 SRGOTLJVNAXXBC-CZEPMSHDSA-N 380.481 3.263 30 1 GGEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CO)s1 28821893 OMFHWMCQIMSSCM-CQSZACIVSA-N 388.489 3.339 30 1 GGEF CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71297131 VDUXYEAIYRCQAF-IFXJQAMLSA-N 380.444 3.164 30 1 GGEF COc1ccc(N[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1 49784824 BREQNUBZQXSUPD-FQEVSTJZSA-N 394.383 3.369 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(O[C@@H](C)C(F)(F)F)nc2)cc1 142352995 OLENDAMPCNKJBY-KBPBESRZSA-N 391.393 3.273 30 1 GGEF N#Cc1nc(N2CCOCC2)nc(N(c2ccccc2F)C2CCCCC2)n1 96928161 DVJXUQCIGVUWTD-UHFFFAOYSA-N 382.443 3.190 30 1 GGEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881211 QCBIWSGKECVFDK-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21 11616376 CTPOHARTNNSRSR-HLYNMHGZSA-N 398.499 3.286 30 1 GGEF Cc1cc2c(c(=O)n1Cc1cccnc1)[C@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169691481 IKKGARBTWVRJTL-RTBURBONSA-N 384.439 3.436 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@@](C)(O)CC[C@@H]2OC(C)=O 2356616236 SXSOYTHMKCYVOO-RWKKZROESA-N 392.492 3.225 30 1 GGEF CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C[C@@H](C)O)OC=C2C1=O 2356716906 BIATXOJBBJSKDT-WCYJSBMESA-N 376.449 3.008 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(OC)c3)cc2)[C@H]1CO 95897886 AWRYHAWADZBOAG-NJYVYQBISA-N 379.460 3.134 30 1 GGEF COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3OC)C2=O)c1OC 299823137 KETWMVAPZGAUOA-JYFOCSDGSA-N 395.455 3.360 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)c2ccccc2OC)C=C1C 2356392666 LHWPFTHTDTXEHQ-IRFCIJBXSA-N 396.531 3.419 30 1 GGEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccccn5)C[C@@H]3N4)cc2)cc1 100101688 SOJGVIAEHNGDQR-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc2c(c1)OCCO2)CCC3 28949233 RNQNPUCXNRYPRG-UHFFFAOYSA-N 397.481 3.323 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@@H]2CC[C@@H]3O[C@]3(C)[C@@]21C 2356673049 GJIDPWBARSOWCZ-PNGLKSESSA-N 376.449 3.058 30 1 GGEF O=C(NO)c1cc2ccc(CN(CCO)C(=O)Nc3ccccc3)cc2s1 96928983 XVMKSVBCFXTQCT-UHFFFAOYSA-N 385.445 3.047 30 1 GGEF [N-]=[N+]=Nc1cccc(C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1 95808930 KWGBZIZMKFGGNS-UHFFFAOYSA-N 376.420 3.197 30 1 GGEF COC(=O)c1ccnc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587876784 MVAXDJONVALEST-UHFFFAOYSA-N 391.254 3.080 30 1 GGEF N#Cc1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586942753 IGLNKVYJWKKJGF-UHFFFAOYSA-N 395.271 3.262 30 1 GGEF N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2cccnc2)CC1 1772583674 BXUKYBNPCSXYEX-UHFFFAOYSA-N 375.407 3.496 30 1 GGEF CC1CCN(c2cc(N3CCOCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 29039433 FAGARJGZRYAALA-UHFFFAOYSA-N 394.475 3.476 30 1 GGEF CC[C@H](C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1 2356581006 HKVYPGSRVJADQC-MESLWTKFSA-N 398.455 3.094 30 1 GGEF Cc1cccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)c1 13672903 HBQJAKFDOKWIIU-UHFFFAOYSA-N 381.498 3.081 30 1 GGEF C[C@]1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1 1857637450 HKJLEAVBPICPPH-YQLZSBIMSA-N 383.536 3.058 30 1 GGEF CC1=C(O)C(=O)[C@]23[C@H](C)CC[C@@H]2[C@@H](C)CO[C@@]32Oc3cc(O)cc(CO)c3C=C12 2356848074 PCFXNYBHUVSXEK-GFFJRFHVSA-N 398.455 3.470 30 1 GGEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@H](O)C2)cc1F 40585307 QJCVCXAAWYCHCZ-OAHLLOKOSA-N 388.391 3.105 30 1 GGEF COc1cc([C@H](O)c2nc(/C(O)=N/CC(C)C)cs2)cc(OC)c1OC 82078883 OLJIGSFGLAHXON-HNNXBMFYSA-N 380.466 3.211 30 1 GGEF C=C(C)C(=O)OCCOC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521704 JDOFVRZGWNEUKE-JOCHJYFZSA-N 386.444 3.342 30 1 GGEF CCn1cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587761378 AYQCVPJHYZYMJC-PIGZYNQJSA-N 377.261 3.496 30 1 GGEF N#Cc1nc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2nc1C#N 587164545 VVLDAXNTASWOBX-UHFFFAOYSA-N 383.346 3.155 30 1 GGEF N=c1[nH]cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)csc12 587899092 RWJWVDXVXULYHZ-UHFFFAOYSA-N 391.283 3.121 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OCCN)c1 587883141 YHKRKFRQQWLGAN-UHFFFAOYSA-N 391.298 3.350 30 1 GGEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4cc(N)ccc4N3C2=S)cc1C(F)(F)F 1772630354 UFBVJCLJYAKAHS-HNNXBMFYSA-N 388.374 3.222 30 1 GGEF Cc1nc2c(s1)C(=O)C=C(Nc1ccc(I)cc1)C2=O 27525392 GEPGTRXJMIXSCB-UHFFFAOYSA-N 396.209 3.431 30 1 GGEF CC(C)C[C@H](C(=O)NCC#N)c1csc(-c2ccc(N3CCOCC3)cc2)n1 59701660 JKBXZUMBJZWLNJ-SFHVURJKSA-N 398.532 3.416 30 1 GGEF Cc1ccc(S(=O)(=O)OCCC2=CC(=O)CCN2Cc2ccccc2)cc1 61948202 UMIKGHNLUOSTDP-UHFFFAOYSA-N 385.485 3.449 30 3 GGEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1C[C@H]3N(C)CC2 1911572135 SBQXZROAPGSYPJ-LJQANCHMSA-N 376.456 3.418 30 1 GGEF NCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882208 PIYZXKWGTBOXIG-UHFFFAOYSA-N 377.271 3.041 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1 587906817 UBVUTFLWJHLQGS-UHFFFAOYSA-N 391.818 3.200 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(F)cc(Br)c3[nH]2)C1=O 587038222 FBSFIMALRGNTII-SNVBAGLBSA-N 384.230 3.257 30 1 GGEF COC(=O)c1ccoc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877172 XPCDIAUOVCXZGK-UHFFFAOYSA-N 380.227 3.278 30 1 GGEF CN1C(=O)C[C@H]2CN[C@@](C#N)(c3cccc(OC(F)(F)F)c3)c3cccc1c32 963025777 MTEMLCBWLCYTKO-BUXKBTBVSA-N 387.361 3.406 30 1 GGEF Cc1cc2c(cc1O)[C@@](CC#N)(CCOCc1ccccc1)N[C@H](C(=O)O)C2 963547942 CHWURBUQBJPTHI-SIKLNZKXSA-N 380.444 3.015 30 1 GGEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)c1c-2nc(C(N)=O)n1C(F)F 215773138 HQMFQPFCBZKDAO-UHFFFAOYSA-N 389.377 3.280 30 1 GGEF CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21 3190848 SMUCIPZRAXPYHT-OQLLNIDSSA-N 391.880 3.028 30 3 GGEF Cc1ccc(C2=C(c3cnn[nH]3)C(=O)N[C@@](C#CC3CC3)(C(F)(F)F)C2)cc1 1772603356 IRURZLPZORGWME-LJQANCHMSA-N 386.377 3.258 30 1 GGEF O=C(N[C@H](CS)Cc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 13589423 JBOIWHYIZJJDLX-PMACEKPBSA-N 398.528 3.445 30 1 GGEF C=CCSc1nc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)n2n1 1857611960 KGLDRIGIARFFPK-UHFFFAOYSA-N 395.536 3.206 30 1 GGEF CCCCCCCC=C[C@@H]1O[C@]23C(=O)O[C@]4(C[C@@H]2O)C[C@H](O)C[C@@H]4[C@H]3C=C1C 2356409905 WLNUWQMGOYCODU-TWCVXEJPSA-N 390.520 3.434 30 1 GGEF CCN(CC)CCC[C@@H](C)Nc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 3649588 WTEBMFGFXQFQKO-OAHLLOKOSA-N 383.496 3.240 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12 100089588 DNLZLOKORIRWAI-HSRCVKCWSA-N 390.476 3.001 30 1 GGEF in-vitro CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(-n3cccc3)cc2)cc1 103224112 FFCLXCXTZHWHHY-PXLXIMEGSA-N 396.472 3.138 30 1 GGEF CC[C@@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2)C1=O 138251988 VSLZFFVKYRPVOQ-OAQYLSRUSA-N 399.468 3.173 30 1 GGEF Cc1ccc(OCCN)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879742 HKXCMKHXTVZMPW-UHFFFAOYSA-N 391.298 3.350 30 1 GGEF N=c1[nH]cnc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888163 ISEYASKCAPBMCZ-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF Nc1cc(C(=O)O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895412 DRLZHVFTQPJFGO-UHFFFAOYSA-N 383.256 3.046 30 1 GGEF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCC#N 4153326 UYYRDRATCLIWPN-CTNGQTDRSA-N 393.443 3.216 30 1 GGEF CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 71297129 VDUXYEAIYRCQAF-AUUYWEPGSA-N 380.444 3.164 30 1 GGEF C[C@@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NO)CC(C(F)(F)F)=NN1 49786022 ZQISMRAFMUTXLA-LBPRGKRZSA-N 379.264 3.256 30 1 GGEF C#CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587598177 WWGOTNFRXJQODA-RDPSFJRHSA-N 397.386 3.229 30 1 GGEF CC[C@H](C)[C@@H](C[C@H](S)[C@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 169312932 IHTWVOPNLZPQFP-MCRSOVSTSA-N 394.581 3.302 30 1 GGEF COc1cc2c(cc1C(=O)NO)CC[C@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857565911 LAIWLYMFOIPKQL-PGRDOPGGSA-N 381.476 3.267 30 1 GGEF NC(N)=Nc1nc(C(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)cs1 29570849 ZEOVIMJQHZIHHM-UHFFFAOYSA-N 387.277 3.217 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C/C(=N\O[C@H]5CCNC5)CC[C@@]43C)[C@@H]1CCC2=O 40412498 PQAZNXJOGIJRGR-SYFFIITHSA-N 388.552 3.304 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2c(F)cccc2F)C1 95596489 OKVLOTNUUQZAJD-WJNWYLSZSA-N 387.430 3.352 30 1 GGEF CCOC(=O)c1scnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898789 NIUMNTXCNQGCLB-UHFFFAOYSA-N 397.283 3.337 30 1 GGEF C=C(NN=C1SCC(=O)N1CC(=O)c1ccc(C)cc1)c1ccc(OC)cc1 957871402 JXHNPRMGQFORDM-UHFFFAOYSA-N 395.484 3.293 30 1 GGEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1CC[C@@]2(C)[C@]12CO2 27637570 GACZVGNZIYTCAY-RLFCDOPRSA-N 392.492 3.180 30 1 GGEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)[nH]c3ccccc23)C[C@H](N)[C@H]1O 66112535 WNQOFXHYLVXRPB-HFBFHVOCSA-N 376.456 3.026 30 1 GGEF CC1CCN(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)CC1 82158670 NSRWKFHDYFMDPQ-UHFFFAOYSA-N 375.476 3.488 30 1 GGEF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(OC)cc2)[C@@H]1C#N 95667786 UFEZKVQLSJGZLO-HBMCJLEFSA-N 379.460 3.134 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@H]12 2356634594 KFHRWZQCLONLCX-BHNQRHOYSA-N 390.476 3.001 30 1 GGEF CN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@H]2C#N 24963803 XGUIMGJMQKZRGM-LLVKDONJSA-N 377.275 3.300 30 1 GGEF in-vivo C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1 40409381 WGDVDWPPNILGMG-GJLUKNDPSA-N 378.509 3.434 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(O)CCC[C@H](C)[C@H]2OC(C)=O 238761894 CGVZYHBETIKAGN-RVFMDDJZSA-N 392.492 3.081 30 1 GGEF C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 95556859 DPGSGMKMVPXXPU-FVQBIDKESA-N 396.466 3.026 30 1 GGEF C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC)C2(C)C 299852371 QYNNSGRYULDQQR-JQSWMKJRSA-N 390.520 3.194 30 1 GGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3c(C#N)cnn3c2)N1 587795414 ONRPGQHLDSCPAO-JDNHERCYSA-N 386.228 3.126 30 1 GGEF CCOC(=O)c1nn(C(=O)Nc2ccc(C)cc2Cl)c(OCC)c1C#N 587875300 RAAISSPIVAZZAO-UHFFFAOYSA-N 376.800 3.372 30 1 GGEF Cc1sc2c(c1C)CCN[C@@]2(CC#N)c1ccc(N2CCN(C)CC2)cc1 963027639 QGBFCKYUHQMTMR-QFIPXVFZSA-N 380.561 3.420 30 1 GGEF CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 169723410 UYUVNWVIOKKWNQ-AEFFLSMTSA-N 399.403 3.063 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 1857549186 JAEYGNGDBKODDR-GEHVOCGJSA-N 395.381 3.199 30 1 GGEF Cc1ncc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881538 OWFOKDJFKXZXJH-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CN=c1[nH][nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886387 GMEFDZIXEHJMRW-UHFFFAOYSA-N 387.270 3.044 30 1 GGEF O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2cccc(F)c2)C1=O 1772614346 TUXQHZNUMFRNDI-UHFFFAOYSA-N 381.384 3.310 30 1 GGEF C=CCNC(=O)n1c(-c2ccc(OC)cc2)cc(=O)c2c(OC)cc(OC)cc21 1857640330 IJEPAZUTNMSGPP-UHFFFAOYSA-N 394.427 3.438 30 1 GGEF CC/N=C(\NCC)N/N=C/C=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 26835761 KFSSSAIDGZSYON-FPXYSFAISA-N 375.500 3.005 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@]1(C)CC[C@@H](O1)/C(C)=C\C[C@H]2OC(C)=O 238742272 YJMPAMCVOGBCMR-VZRKVVRVSA-N 392.492 3.225 30 1 GGEF CC1(C)Oc2ccc(-c3cc(C#N)ccc3F)cc2[C@@]2(COC(N)=N2)C12COC2 148951495 GSTHBYLKRBWKOI-QFIPXVFZSA-N 393.418 3.092 30 1 GGEF O=C(O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890412 FSJYPZIYFVTNTH-BQYQJAHWSA-N 378.211 3.395 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](OC(C)=O)C[C@H]1O 2356426194 ZDDYROFVYQUUSR-DQSBVALTSA-N 378.509 3.002 30 1 GGEF COC(=O)CC#C[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1 199722972 OHABBKBHZVHGSO-LAUBAEHRSA-N 391.533 3.425 30 3 GGEF Cn1cc(-c2cc(C#CCO)c3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cn1 144907115 ODPNTZRVCFACJY-HXUWFJFHSA-N 384.357 3.210 30 1 GGEF Cn1[nH]c(=N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885177 YFWCYORGYNGIKW-UHFFFAOYSA-N 387.270 3.003 30 1 GGEF CCn1cc(-c2ccc(C#N)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21 1772578850 CJQFHXLZAZLLDF-UHFFFAOYSA-N 376.435 3.109 30 1 GGEF CC#CC[C@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21 11616378 CTPOHARTNNSRSR-YGKBHIDTSA-N 398.499 3.286 30 1 GGEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2c1ccc(O)c(OC)c1 2356397098 GSRGQKYQEBYBAG-DZWXGZLXSA-N 398.455 3.358 30 1 GGEF COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccncc4)[nH]c3C2=O)cc1 3588114 VDCLTHUTSDCIGB-UHFFFAOYSA-N 380.791 3.422 30 1 GGEF COc1ccc(S(=O)(=O)[C@@H](CCCCc2ccccc2)CC(=O)NO)cc1 3939228 UDXFDWQRRZOFEH-IBGZPJMESA-N 391.489 3.146 30 1 GGEF N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)C1CCCCC1 103276848 FWMIBWJLYQXMOL-UHFFFAOYSA-N 384.352 3.079 30 1 GGEF C=CC[C@]12C(=O)C=C3OCO[C@]34C[C@]41[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 103568749 VJYIUEFLOIAKCV-UVTXNONVSA-N 382.412 3.320 30 1 GGEF biogenic,in-vitro C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cccc(C)c2)cc1OC 29126400 NDGPQTQSDZSTQT-HSZRJFAPSA-N 391.467 3.065 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356574180 PSKVGMBQJICKNV-GPUAKUCWSA-N 388.460 3.414 30 1 GGEF C=CCNC(=S)NN=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356805897 AEFQIOXYGQKPFM-UHFFFAOYSA-N 392.484 3.070 30 1 GGEF COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccccc3OC)S2)ccc1O 653735912 ALYZSISDPJZBNX-SXGWCWSVSA-N 384.413 3.079 30 1 GGEF O=C(CC1CC1)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857551848 NTFRXTZRHZAHBL-SFHVURJKSA-N 378.350 3.234 30 1 GGEF O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc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biogenic,in-vitro COc1ccc(-c2cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c2)cc1 82065518 ROERRNFLNAOCSD-FQEVSTJZSA-N 379.460 3.146 30 1 GGEF N#Cc1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587000989 BHPWFTGCIZALOJ-UHFFFAOYSA-N 397.232 3.165 30 1 GGEF Fc1ccc(CC/N=C2\N=C(NCCc3ccc(F)cc3)c3nccnc32)cc1 26675509 PYUMQMNDLKYYMF-UHFFFAOYSA-N 391.425 3.337 30 1 GGEF CCC=CC(=O)NC[C@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 2356595895 XBGPDPQTBGUJBN-IBGZPJMESA-N 387.439 3.460 30 1 GGEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N\CCOC 36379171 FTIJQUXPLMYHEU-INIZCTEOSA-N 399.413 3.121 30 3 GGEF CCOC(=O)[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73242368 KUEKZBXCINTDCU-INIZCTEOSA-N 381.819 3.268 30 1 GGEF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587268233 YCIJHJMIIWOLEM-MRVPVSSYSA-N 375.186 3.220 30 1 GGEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 169308535 UYGFMYCDFZUFFD-JTMYMWHESA-N 376.493 3.044 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12 2356574182 PSKVGMBQJICKNV-ZPXGPAEQSA-N 388.460 3.414 30 1 GGEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1 148976799 CGUZQJIBCFQKJK-IRICKYKRSA-N 384.900 3.292 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428745 QNQNUYJQGHMWSE-PMAPCBKXSA-N 391.423 3.349 30 1 GGEF Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2-n2ccnc2)cc1 5846460 SIGJPFWZEKQQEH-GOSISDBHSA-N 389.440 3.163 30 1 GGEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)CC)CC[C@]2(C)C[C@@H]1OC(C)=O 2356505374 CJFLOEYIQWKUBV-CQSHLORDSA-N 378.465 3.496 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@H]1O)C(=O)[C@@H](O)CC2)CCC=C(C)C(=O)O 2356575924 IBSUBHFSOZBARY-CDXJDZJCSA-N 378.465 3.042 30 1 GGEF O=C(/C=C/c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1)NO 35050430 NLXSQFUTGUCCGY-MDZDMXLPSA-N 379.441 3.248 30 1 GGEF O=C(NO)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 141914485 YGVKLOQEGNQXDE-UHFFFAOYSA-N 392.337 3.164 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(OC)c3)ccc1N[C@H]2CO 95662652 HRPDRVZGBDOZHJ-APTRMMRNSA-N 390.483 3.181 30 1 GGEF COc1ccc(Cn2cc(/C=C/C(=O)CC(=O)C(=O)O)c3ccccc32)cc1 96285866 WJYQIQYFFWHLEF-CMDGGOBGSA-N 377.396 3.324 30 1 GGEF Cc1nc(O)c(C#N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881281 JSNAKQVCICMJCD-UHFFFAOYSA-N 388.254 3.293 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1NC1CC1 587887602 ULCHZWUOVKETLI-UHFFFAOYSA-N 389.286 3.255 30 1 GGEF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C#N)c(C)c23)C1=O 1772654442 HXEGFBJTSGMKGQ-UHFFFAOYSA-N 381.442 3.242 30 1 GGEF C/C(=N\CCN1CCN(C(=O)c2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O 22802779 TYPUAMKBWSMEIN-JJIBRWJFSA-N 397.519 3.107 30 1 GGEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C[C@](C)(O)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@@H]12 238768943 MISONEVIRFNWCQ-UNNSTRIXSA-N 380.525 3.226 30 1 GGEF CC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146940552 ULQIABMWLAQDQC-UHFFFAOYSA-N 379.420 3.149 30 1 GGEF CC(=O)OC/C=C/C#CC#C/C=C\C=C\[C@H](CCOC(C)=O)OC(=O)C=C(C)C 238787299 BVSZAUUZUURPHD-RNNOAKKZSA-N 398.455 3.056 30 1 GGEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(C#N)cc1 299860720 JQWUBBCOQOLZJT-UHFFFAOYSA-N 384.399 3.289 30 1 GGEF CCOC(=O)c1nn(Cc2ccccc2Br)c(OCC)c1C#N 587877012 XOCJFKANJMWYGC-UHFFFAOYSA-N 378.226 3.141 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3c4cccnc4c4ncccc4c3[nH]2)C1=O 587038229 FCTSYYSOLVLZNG-CYBMUJFWSA-N 389.440 3.452 30 1 GGEF C[C@@H](CNC(=O)N(C)C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 169706479 SMKHDTZAUKIAIW-INIZCTEOSA-N 378.476 3.182 30 1 GGEF COc1ccc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)cc1O 71331899 QVJQNACHOAYMML-VQHVLOKHSA-N 379.416 3.105 30 1 GGEF CCOc1cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)ccc1OCCO 169693086 IUANHSPUTHGLKT-FCHUYYIVSA-N 397.471 3.371 30 1 GGEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@@H]4[C@H](C(=O)OC)[C@@]3(C2)[C@@H]1F 2356453596 DAYMQQMZXAMXSG-WDMUVYDKSA-N 394.483 3.056 30 1 GGEF Cc1cccc(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2=O)c1C 27626502 JIBVFKRNXAJERA-UHFFFAOYSA-N 399.498 3.269 30 1 GGEF Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1 96272709 HTDQJSDBTIZCHX-UHFFFAOYSA-N 387.461 3.445 30 1 GGEF CC1(C)CC=C(c2cc([C@H](O)C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146939414 GEOPFJKBDKWBHT-KRWDZBQOSA-N 394.431 3.245 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95866762 VGPMJAQMNIESMC-OYRHQHFDSA-N 399.494 3.045 30 1 GGEF C[C@]1(c2cnc(C#N)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333238 BQTFWAJQGHBGGJ-TZIWHRDSSA-N 375.359 3.467 30 1 GGEF N#Cc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878816 VGEZBHGFWNAJIS-UHFFFAOYSA-N 387.222 3.274 30 1 GGEF N#Cc1ccc(CCN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772599587 ORYYNVUEAXEESE-IYARVYRRSA-N 385.475 3.336 30 1 GGEF CSc1ccc(C/N=C(\O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 4881698 UWYLQMWLCNGHOM-SFHVURJKSA-N 390.530 3.252 30 1 GGEF N#Cc1cccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)N=C(N)N)c1 29039778 OCQCTPCXDWSICU-UHFFFAOYSA-N 377.835 3.147 30 1 GGEF Cc1ccc(C#CC[C@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)NC2=O)cc1 26024201 UXZJDVJEMOIBBO-HXUWFJFHSA-N 399.493 3.198 30 1 GGEF N#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1 64528497 XOMDFOOFZKLOQX-UHFFFAOYSA-N 390.409 3.423 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)[C@@H](O)C[C@H]2OC(C)=O 2356508804 QXDYJWCVEXJQGL-FLJSELCOSA-N 392.492 3.225 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CC[C@H]2OC(C)=O 2356743832 FKJVUNAVIADAQC-HWQAQQKDSA-N 392.492 3.225 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C=CC(=O)C(=O)CC1 2356744007 UQJRPHZVSNESQX-YJYCZLHESA-N 397.515 3.349 30 1 GGEF C=CCc1ccccc1OC[C@@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1 39213248 GSIUCNYGLYIVEV-HNNXBMFYSA-N 396.395 3.038 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@@H](C)CC)[C@@H]1[C@H]2OC(C)=O 238754134 RLFYIIYBXGSPOM-OATMBDEBSA-N 392.492 3.432 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12 238761265 ZSVSIVPCUGBQGA-ZGSTYTLOSA-N 392.492 3.082 30 1 GGEF CC[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735596 VSQPNZDSQUXZGW-OTWHNJEPSA-N 387.501 3.244 30 1 GGEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(OC)c2)c(C(=O)OC)c1 169725541 LIQTXJDDQIGBRY-SFHVURJKSA-N 380.400 3.206 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3O)cc2)nc1C 1857556803 ZJPYGBXGHNRQCZ-AFUMVMLFSA-N 389.484 3.431 30 1 GGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2c(C(=O)OCC)cc(OC)cc12 2356570386 GXBWKFQJYXUWAB-HVCISYHMSA-N 396.487 3.350 30 1 GGEF N#Cc1ccc(CCNc2nccc(-c3cccc(CN4CCNCC4)c3)n2)cc1 45190365 LIECPDZQSDXNNQ-UHFFFAOYSA-N 398.514 3.075 30 1 GGEF C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 254019868 ZNDLMMWGIFFBCM-WTIAFYNJSA-N 399.535 3.494 30 1 GGEF COC(=O)c1cncc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877228 ZECKNUZNDVLUPC-UHFFFAOYSA-N 391.254 3.080 30 1 GGEF N#Cc1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586950487 GLYCYGWQBRPCMK-UHFFFAOYSA-N 395.488 3.367 30 1 GGEF CCOC(=O)c1nn(C(=O)COc2ccc(Cl)c(C)c2)c(OCC)c1C#N 587874606 CXIMCVISAQTTHC-UHFFFAOYSA-N 391.811 3.011 30 1 GGEF COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c(OC)c1OC 103213644 WEBGVWCDRAZGPD-CSKARUKUSA-N 382.368 3.421 30 1 GGEF COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1F 138239830 KKCJWBLUJHRPGB-UHFFFAOYSA-N 390.432 3.484 30 1 GGEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc2ccccc2o1 82064535 HCBQIRABICROGC-KRWDZBQOSA-N 393.468 3.104 30 1 GGEF COc1cc2c(cc1OC)[C@](C)([C@H]1OC1(C)C)N(C(=O)c1ccccc1N)CC2 963147234 BNECHLWLLNYPNY-JTHBVZDNSA-N 396.487 3.377 30 1 GGEF COc1ccc(/C=C2\CN(C)C/C(=C\c3cccnc3)C2=O)c(OC)c1OC 1857570486 SHGGKPQKWBIEJY-ODPUSEOTSA-N 380.444 3.089 30 1 GGEF COc1ccc(Nc2c(N/N=C/c3ccc(C(C)(C)C)cc3O)c(=O)c2=O)cc1 1857761892 QAPIVVKIIRBJAV-FSJBWODESA-N 393.443 3.484 30 1 GGEF COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1 45318044 OAJUMLCSJOEUON-UHFFFAOYSA-N 399.424 3.439 30 1 GGEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 40392655 YRPPVUYTLWMKBK-LMOYKPAGSA-N 378.509 3.100 30 1 GGEF O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO)c1ccccc1 95559255 KTDVXRMDSWQUCS-NRFANRHFSA-N 390.439 3.112 30 1 GGEF C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12 13326329 JBDONQKFZUGHPT-NGTAYILCSA-N 386.444 3.046 30 1 GGEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(OC)cc1 103199190 JCAKZNJEGSWDPY-HYHOCUEZSA-N 388.489 3.370 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)CCC=C(C)CO)C1=O 2356745089 CHECMYQEPPEBEW-MCMMXHMISA-N 386.444 3.449 30 1 GGEF CC1=C2OCCCCCN3C(=O)[C@@](O)(c4cc(Cl)ccc43)[C@@]2(C)SC1=O 71319267 NTVOMOYEEPUNQJ-OALUTQOASA-N 393.892 3.381 30 1 GGEF Cc1sc(NC(=O)CCCCCCC(=O)NO)nc1-c1cccc(N)c1 66260213 DLABHZIDTCIVPG-UHFFFAOYSA-N 376.482 3.485 30 1 GGEF CCCCCCCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O 38155277 XISJJISMOBKXNI-UHFFFAOYSA-N 379.526 3.454 30 1 GGEF C=C(C)C/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12 71282419 DYIGNEBNVYLHGK-UHFFFAOYSA-N 392.440 3.134 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)c1ccccn1 95797538 XZUBKCIVHWMRBZ-YPAWHYETSA-N 387.414 3.380 30 1 GGEF O=Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCO2 587886030 IXQFFIBDVSPBDE-UHFFFAOYSA-N 390.222 3.245 30 1 GGEF CCOc1cc(C#N)cc(C#Cc2cc(Cl)ccc2OC)c1OCC(=O)O 587900060 KZJPINSGKUZLAV-UHFFFAOYSA-N 385.803 3.482 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O 13412579 MQJGAHXKAZGEGI-NSLJXJERSA-N 398.411 3.379 30 1 GGEF endogenous,in-man C[C@@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@H]2CCCC[C@H]12)C(=O)O 34804279 UGIUMAONBACZQP-ALOGGDSTSA-N 391.464 3.095 30 1 GGEF N#Cc1nc(NCc2cccc(-c3ccsc3)c2)c2ncn(CCCO)c2n1 40974866 ROQSYDCGYWIBSQ-UHFFFAOYSA-N 390.472 3.421 30 1 GGEF Cc1ncnc(-c2cc(Cl)cc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1 148675918 RBSJKRGQWCFSJB-UHFFFAOYSA-N 391.862 3.184 30 1 GGEF C=CC[C@]12C[C@@]34OCOC3=CC(=O)[C@@]41[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 95913970 FQBJZTADXLWGBG-KSBVLXMOSA-N 382.412 3.320 30 1 GGEF biogenic,in-vitro C=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)O)CC3)cc1 13781413 ARJWFIGFOOVYAR-OAHLLOKOSA-N 391.471 3.410 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(C#N)cc1 169349998 ZWPBIYJBGCOGIG-DGWKUGOOSA-N 395.455 3.143 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(C)C)[C@H]12 2356435774 OPPJRRHVTZBWTQ-MKXGPGLRSA-N 376.449 3.270 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C 2356454204 CBAPLTCHHBGQDY-XFVORWGISA-N 376.449 3.058 30 1 GGEF CC1=C(C(N)=O)C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N1 95588142 ALTNOIYUSCNHRB-OQLLNIDSSA-N 389.377 3.385 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1 95866910 HOESIKAZXRTODT-AKFKNWHVSA-N 387.483 3.461 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cnc(Cc2ccc(F)cc2)nc1 587945929 PHDWFZRTRZTOPV-UHFFFAOYSA-N 397.406 3.201 30 1 GGEF O=C(/C=C/c1nccn1-c1nccs1)/C=C/c1nccn1-c1nccs1 1857651607 JPLZKWBIQVWLNH-ZPUQHVIOSA-N 380.458 3.267 30 1 GGEF C=CC(=O)c1ccc(O)c(-c2cc(C(=O)CC)ccc2OS(=O)(=O)O)c1 1857655157 NILYTVDRORBGCT-UHFFFAOYSA-N 376.386 3.202 30 1 GGEF C=C1C[C@@H](OC(C)=O)C=C(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12 253839209 HQARFHQMWNQSHT-VMWCBLBWSA-N 376.493 3.439 30 1 GGEF C[C@@H]1O[C@]23CC[C@H]([C@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](O)CC[C@]12C 2356444080 JCRLDSCFBFVIJA-CIZHKSDGSA-N 376.537 3.478 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356292134 LTSUHZVLAVIGAM-PXMRGAAZSA-N 376.836 3.394 30 1 GGEF Cc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)NC2=O)cc1 26024192 UXZJDVJEMOIBBO-FQEVSTJZSA-N 399.493 3.198 30 1 GGEF C=C1C=C[C@H]([C@H](C)CCC)OC(=O)[C@H](C)[C@H](O)[C@@H]2O[C@@H]2[C@H](C)C[C@@H]2O[C@H]2C1 2356800950 RGTLDDPSOUAZHT-OLTLWEEDSA-N 378.509 3.409 30 1 GGEF CCNc1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 40949509 HVYFTVFIEUKSKZ-UHFFFAOYSA-N 378.457 3.275 30 1 GGEF C=CCNC(=S)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br 199734423 MVLACZRIBIZABS-RCBQFDQVSA-N 396.354 3.118 30 3 GGEF NS(=O)(=O)c1cccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1 299835490 WTGZLMXNOMRPGX-CYBMUJFWSA-N 375.471 3.342 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@@H](C)CC)[C@H]1[C@@H]2OC(C)=O 13299632 RLFYIIYBXGSPOM-BYHUWLFXSA-N 392.492 3.432 30 1 GGEF in-man CN1C(=O)C[C@@](C#N)(C(=O)Nc2nc3ccc(F)cc3s2)[C@H]1c1ccccc1 203470020 DBMLLYAXMJROQH-XLIONFOSSA-N 394.431 3.487 30 3 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccc(Cl)cc2)C1 1857600507 GUCVCMMDFJLDAM-UELYTORLSA-N 377.897 3.302 30 1 GGEF C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(SC)c1 2356301164 RPKAWTYZQZHKCV-LNLFQRSKSA-N 388.581 3.358 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(C#N)c31)[C@@H]1CC[C@H](C2)N1 96175308 RHVNCMJYFRGNIB-KDOFPFPSSA-N 377.469 3.232 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cnc1Cl 587881316 JZJROKGUSDZDTQ-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF O=Cc1cccn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc12 587889822 YQZOUJIUGODIQU-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF C=C(CCC(C)C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1 2356703857 XIWOSZSAWJPJMA-PIBZIWMISA-N 379.589 3.421 30 1 GGEF N#C[C@@H](Cc1ccc2c(cnc3cc(F)ccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 226100262 QJNLKABXJHEPTA-XCLQVSSVSA-N 388.446 3.218 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(Br)nc2nc[nH]c(O)c1-2 587912328 LSUZYHODQAHMBJ-UHFFFAOYSA-N 378.613 3.439 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C1=O 587039025 OIJINAMEQZGSMX-KRWDZBQOSA-N 393.472 3.187 30 1 GGEF C=C(C(=O)OC)[C@H](CCC(C)=O)C[C@@H]1O[C@]1(C)CC=C[C@@]1(C)CCC(=O)O1 2356418337 GICRDLNNQZAEEW-SQBLYHGDSA-N 378.465 3.291 30 1 GGEF CC=CC=CC=Cc1cc(O)c2c3c1C1=C(CO[C@H](CO)C1)C(=O)[C@]3(C)OC2=O 2356664947 ORBXWZSWCVYENA-LFVRLGFBSA-N 394.423 3.041 30 1 GGEF C[C@](O)(COc1ccc(O)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1911574335 UOXUMEPBIKRPOH-KRWDZBQOSA-N 380.322 3.051 30 1 GGEF CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587881259 RMSOYEPPIIXLTF-UHFFFAOYSA-N 376.287 3.005 30 1 GGEF NC(=S)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895869 HTOACSZJJYNQEP-UHFFFAOYSA-N 392.311 3.359 30 1 GGEF C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)C(=O)C[C@H]2C=C(C(=O)O2)[C@H](OCC)C1 2356803378 XAQVNFZBFAPRJC-PBFPGSCMSA-N 388.416 3.034 30 1 GGEF N#CCNC(=O)[C@H](Cc1csc2ccccc12)NC(=O)OCc1ccccc1 82065331 HFGJQDQJTBYVSL-SFHVURJKSA-N 393.468 3.379 30 1 GGEF C=CCN1[C@H](CC(C)C)COc2cc(N3CCSCC3)ccc2S1(=O)=O 96020506 RXCLRJIOVFADIF-QGZVFWFLSA-N 396.578 3.224 30 3 GGEF Cc1ccc(O)c2c3c(nn12)CC[C@](C)(NC(=O)c1ccc(C#N)cc1F)C3 299863767 QAFVFZMXEDBWKJ-NRFANRHFSA-N 378.407 3.037 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760357 XUYXFEAXQCMTGI-DYZYQPBXSA-N 377.261 3.322 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)nc1 587889596 OSCLUOWWKMZJBS-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF CCC1=CC(=O)[C@H]([C@]2(CC)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)C(=O)O1 962636691 STMIGTPSLZJNBI-XOJPMGEXSA-N 387.476 3.222 30 1 GGEF Cc1ccccc1[C@@H](C)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735603 ZZUNCDMEACMLMW-ZMYBRWDISA-N 387.501 3.162 30 1 GGEF C=C1/C=C(/C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C\[C@@H](C)C1 169305964 LCMZUWGOWDQRBC-OFZKFHMDSA-N 378.509 3.363 30 1 GGEF CCOc1ccc([C@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc1OC(=O)C1CC1 169690958 PWPQJEBYXOGSMM-CXAGYDPISA-N 380.404 3.074 30 1 GGEF N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cc1 45286858 ZWCYFDQTIRPWQI-SFHVURJKSA-N 376.372 3.308 30 1 GGEF N#CCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573666 WSMMAUVBQHJOHH-YFKPBYRVSA-N 383.113 3.478 30 1 GGEF biogenic O=C(/C=C/c1ccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)cc1)NO 35050435 OXKATUPKSIUGOH-ZHACJKMWSA-N 393.468 3.172 30 1 GGEF COc1ccc(/C=C/C(=O)/C=C/c2nc3cc([N+](=O)[O-])ccc3n2C)cc1O 73222931 JUTUBZZUWZACSG-HCUSPQTFSA-N 379.372 3.491 30 1 GGEF O=C1C=C/C(=C\Nn2c(-c3ccco3)csc2=Nc2cccnc2)C(O)=C1 263592243 WYGJXNGOAJIPOD-FJKRLEAESA-N 378.413 3.445 30 3 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Br)c(F)c3[nH]2)C1=O 587038482 JHGFUZDXRFCVLP-VIFPVBQESA-N 384.230 3.257 30 1 GGEF CCCN=c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587887293 JKWZMLIDKKLVEK-UHFFFAOYSA-N 376.287 3.343 30 1 GGEF Cc1cc(-c2ccc(F)cc2)ccc1CC[C@](C)(C(=O)NO)S(C)(=O)=O 169708159 ITVWWIKWOATONP-LJQANCHMSA-N 379.453 3.042 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H](C(C)C)[C@@H]1O 2356421448 KPSMZNLLIYQFGY-VLRXXATKSA-N 394.508 3.327 30 1 GGEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1 103203710 PHARIRKMBOEMOP-ATXWFHBDSA-N 395.434 3.454 30 1 GGEF CO/N=C(\C)c1ccc2ncc([C@@H](O)c3c(F)cc4ncccc4c3F)n2n1 96170311 UKOHZYVLIPEGSG-AYWKJTEJSA-N 383.358 3.008 30 1 GGEF O=Cc1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888863 QYOWMUQNQCPJAS-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccc(N)cc21 587890784 VDCYUIRCVNJQMP-UHFFFAOYSA-N 387.270 3.173 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@H](O)CO2 587884875 UAWDBFQRYXMFCY-QGZVFWFLSA-N 376.239 3.130 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC[C@@H]2CO2)cc1 587886360 NYZYRXUPRVJGQI-GOSISDBHSA-N 390.266 3.481 30 1 GGEF N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1 204965740 BJDGQAVKQKUHAD-VPJDZLOFSA-N 394.262 3.258 30 1 GGEF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C1 102205957 QFHQNYNKVWEMBX-VGSWGCGISA-N 397.475 3.123 30 1 GGEF CN(Cc1ccccc1)/C(=N\[N+](=O)[O-])N(Cc1ccccc1)C[C@H]1CCOC1 103291668 DMSLKBJYKDBYCQ-SQYHMDOVSA-N 382.464 3.205 30 1 GGEF C=CCN1C(=O)[C@]2(C3=C(C(=O)c4ccccc4C3=O)[C@H]3CCCN32)c2ccccc21 73295713 FQNGOFGOKADRKP-KBMIEXCESA-N 396.446 3.268 30 1 GGEF Cn1c(=O)n(-c2ccc(C#N)cc2)c2c3cc(-c4ccc(N)nc4)ccc3ncc21 653842878 WFUJGTNGZPPLAL-UHFFFAOYSA-N 392.422 3.393 30 1 GGEF COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587890137 RBUYRVWQTPSGAH-UHFFFAOYSA-N 384.650 3.156 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@@H]1C#N 587476580 PZTQKJHYVRWSOF-ZSEKCTLFSA-N 386.448 3.439 30 1 GGEF N#Cc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1 13601675 ZOQPAYLJRHTLQQ-OAQYLSRUSA-N 380.407 3.104 30 1 GGEF N#Cc1ccccc1S(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1258246936 ABGOCEUBMVROMN-GPQLQYNLSA-N 397.544 3.142 30 1 GGEF O=C1C[C@@H](SCCO)[C@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1 27986081 ZNBFRJCLZIRIND-AUAXGQTGSA-N 378.493 3.310 30 1 GGEF CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(OCCC(F)(F)F)nc2)cc1 142357604 XWBARYIDPMNKOW-ZDUSSCGKSA-N 377.366 3.405 30 1 GGEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1 95896146 YNIGVYRTJSNRIP-TUNNFDKTSA-N 376.456 3.341 30 1 GGEF NC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(F)cc1 473116727 XQNMRFSPZVXIOH-RGEXLXHISA-N 382.258 3.205 30 1 GGEF Cc1nn(C)c(C)c1/C=C/C(=O)c1c(CO)oc2cc(Br)cnc12 587273703 NWSDCUPSCJZNJM-SNAWJCMRSA-N 390.237 3.329 30 1 GGEF C[C@H](O)[C@H](CC#CCCCC(=O)O)CCC[C@@H](O)COc1ccc(F)cc1 169316995 KPKAVUQNMDPCES-YQVWRLOYSA-N 380.456 3.381 30 1 GGEF Cn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N/c1ccc(C#N)cc1 101158350 RVSQEUXNCQWDNK-ZBJSNUHESA-N 393.428 3.280 30 1 GGEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(NS(C)(=O)=O)cc2)n1 29125920 LEVYARFEOGGFPR-UHFFFAOYSA-N 393.390 3.433 30 1 GGEF C/C(=N/NC(=S)Nc1ccc(I)cc1)c1ccccn1 84653210 NRNNRLWHLIPYQW-ZDLGFXPLSA-N 396.257 3.397 30 1 GGEF N#CCNC(=O)[C@H](CCSc1ccccc1Cl)NC(=O)c1ccccc1 82064841 AVVCHCXAKJQEDB-INIZCTEOSA-N 387.892 3.261 30 1 GGEF CC(C)C[C@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)NCC#N 82065352 XXALDNOYIDMSEY-KRWDZBQOSA-N 381.501 3.298 30 1 GGEF N#Cc1cccnc1C(=O)N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1 95592758 SFPHLFHZUAYDLI-IAGOWNOFSA-N 382.851 3.078 30 1 GGEF COc1ccc(C)[nH]/c1=N\S(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1 96258216 CRHLETHKBQEMTI-UHFFFAOYSA-N 379.441 3.160 30 1 GGEF Nc1cnc(NC2CC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881723 YIYIAWDYZRTXJN-UHFFFAOYSA-N 389.286 3.255 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C 2356459701 WOQBUFGEWLXSNN-SIWQHBIYSA-N 376.493 3.044 30 1 GGEF COc1ccc(-n2nc(C#CCN(O)C(C)=O)cc2-c2ccc(C)cc2)cc1 28022811 UQFMYJHHHMTMFA-UHFFFAOYSA-N 375.428 3.446 30 1 GGEF C[C@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@@H](C)O1 118600479 GNNIDQWFVPVSBY-BETUJISGSA-N 379.489 3.421 30 1 GGEF CCCC=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@@]3(C)[C@@]1(C)[C@@]21CO1 2356473627 LLGZYQNOOOCMRJ-RZLXNCGWSA-N 386.488 3.491 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 2356870719 XUAKCUKUNPSUIW-HJNCDNDRSA-N 398.499 3.437 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440441 ZSEBRFQZHCPWQB-DDVAMESESA-N 398.459 3.352 30 1 GGEF Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@H]1CCN(C[C@H]2CO2)C1 1857617461 GTNZKSPATFVADY-GJZGRUSLSA-N 375.432 3.072 30 1 GGEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@]2(OC)OC[C@]3(C)O[C@]32CC1 2356805393 VHVKMEOAAXNUOX-KHSAKVFQSA-N 392.492 3.444 30 1 GGEF O=C1C2=C(C(=O)c3ccccc31)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 73297629 CEOLJNXIPQIRDO-OPAMFIHVSA-N 390.826 3.341 30 1 GGEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(CC(=O)OCC)ccc1-2 95601560 HIOYZDQVIBVGLY-UHFFFAOYSA-N 395.503 3.467 30 1 GGEF COc1ccccc1-c1ccccc1/C=N/NCCN1CCC[C@H](C(=O)O)C1 95594582 OFUGNVDJDPRGQW-WORIPGKHSA-N 381.476 3.082 30 1 GGEF Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c1 473165361 BJCRICJDXJXSSZ-JMIUGGIZSA-N 377.396 3.376 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nccc(Cl)n2n1 587890391 DSWBRFUNTSSBLZ-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1O 587889738 WHSACKBDVHJZLQ-UHFFFAOYSA-N 377.227 3.007 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c([N+](=O)[O-])c1 587894543 ODIKWEHLXVKXMG-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF C=CCN1C[C@@H](CN2CCN(C(c3ccccc3)c3ccccc3)CC2)OC1=O 209404056 WIOXVKBKRQSELI-JOCHJYFZSA-N 391.515 3.400 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)c2ccccc2OC)C=C1C 2356392668 LHWPFTHTDTXEHQ-ZVDOUQERSA-N 396.531 3.419 30 1 GGEF COc1cccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc2)c1 82064987 KBJZZNOFAUADFL-FQEVSTJZSA-N 379.460 3.146 30 1 GGEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586947456 ZEWOEHZZWAVADL-QGZVFWFLSA-N 397.500 3.416 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(O)c1 587881223 QLTBCLBCBDQTIF-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF C[C@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O 169368121 UGIUMAONBACZQP-MBXGIMRQSA-N 391.464 3.095 30 1 GGEF COC(=O)C1=C2C=C(C)OC=C2[C@](C)(O)C1=CC(=O)[C@@H](C)CCCCCCO 2356435982 WGHKHGDABDZHGB-RCDICMHDSA-N 390.476 3.113 30 1 GGEF CC(=CCC[C@](C)(O)[C@@H]1CC2=C(CC[C@H](O)C2=O)O1)CCC=C(C)C(=O)O 2356395003 JWYZXXJKVUAVGS-MDKPJZGXSA-N 378.465 3.042 30 1 GGEF O=C1/C(=N/Nc2cccc3ccccc23)C=C(S(=O)(=O)O)c2cccnc21 136512037 ZQXBFRSVNIWZDZ-CJLVFECKSA-N 379.397 3.128 30 1 GGEF aggregator O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(O)c1F 587894465 LCIIVJQJOZDIGW-UHFFFAOYSA-N 396.201 3.247 30 1 GGEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)O2 66124371 WGVZEUZLQNMEIK-AZUAARDMSA-N 379.387 3.272 30 1 GGEF C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 45347583 YTZHJGKIZPAONK-OQPLESRZSA-N 378.501 3.171 30 1 GGEF C[C@@H]1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 253634662 IHQXBZZISKGVHI-MRVPVSSYSA-N 381.219 3.419 30 1 GGEF COC1=C(OC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587811991 YEQDGCURGUJKCY-YPMLDQLKSA-N 396.256 3.351 30 1 GGEF Clc1cc(Cl)c(OCCOc2cccnc2)c(/C=N/n2cnnc2)c1 1772578736 KWUHKNFOKSBHLR-GZIVZEMBSA-N 378.219 3.320 30 1 GGEF CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2cccc(Cl)c2)[C@@H]1O 3915560 SADDEOBQPPLBOL-MSOLQXFVSA-N 395.850 3.323 30 1 GGEF O=C(NO)[C@H]1COC(c2ccc(OCc3cccc(F)c3)c(C(F)(F)F)c2)=N1 70463385 UUOVEWMOBZUAHW-CQSZACIVSA-N 398.312 3.074 30 1 GGEF C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2c(C)cc(=O)oc12 96939308 MTWDCBLZDAZYRR-GRSHGNNSSA-N 398.331 3.460 30 1 GGEF CNC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894728 XQCDDCIPVYHJEM-UHFFFAOYSA-N 393.245 3.203 30 1 GGEF C#CCN(c1ccc(F)cc1Cl)S(=O)(=O)[C@@H]1CCCC=C1C(=O)OCC 1857551571 XAMKPXTVNSWUMO-QGZVFWFLSA-N 399.871 3.291 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@@H]4C3)nc2)cc1 113409501 ZOQPVJFYMDXYGH-JJEOQYAHSA-N 388.515 3.180 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H](O)CC1 2356606073 BVKOTAZOMFVYMH-JGZQXKDSSA-N 399.531 3.141 30 1 GGEF C#CC=C[C@@H]1[C@@H]2[C@H]3C[C@@H]4O[C@](Br)([C@H]2[C@H]4O3)[C@@]1(Br)CC 2356652330 XAQWUXTZRKVJKC-REECGULKSA-N 388.099 3.243 30 1 GGEF CO/N=C1\C=C\C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 139745056 NAFCPJAGNZDFOZ-HCTQDAHCSA-N 393.823 3.125 30 1 GGEF C=C1CC/C=C(/C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@@H]1O2 195516814 CVGWYDBQFQBYKB-QJPBZCQGSA-N 390.476 3.001 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)NC(C)C)[C@H]3C#N)cc2)cc1 95897640 KXASBJHTAOFEGV-HBMCJLEFSA-N 379.460 3.132 30 1 GGEF N#Cc1cc(Br)c2nc(-c3cccnc3SCC(=O)O)[nH]c2c1 586966932 MCHSWPONCXJRFK-UHFFFAOYSA-N 389.234 3.436 30 1 GGEF COc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587881560 QHMVESZTFCWRKV-UHFFFAOYSA-N 388.254 3.288 30 1 GGEF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C#N)c2[nH]1 586935084 GGSJCVQMKCXJLZ-MRXNPFEDSA-N 386.502 3.207 30 1 GGEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@@H](CS)CCCc1ccccc1 13449856 HZUPSRUQNULXMU-OAHLLOKOSA-N 379.503 3.441 30 1 GGEF COC(=O)[C@H](O)[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O 1857569930 LQIYGNYYARRQLG-SKUNZHCOSA-N 378.465 3.050 30 1 GGEF C[N+]1(CC(=O)c2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2 100371774 REFUXNZBPJQVLU-GKHHAURXSA-N 394.491 3.286 30 1 GGEF in-man CN1CCC2(CC1)NC(=O)c1c(c3ccc(Cl)c(Cl)c3n1C)[C@@H]2C#N 65662086 XGUIMGJMQKZRGM-NSHDSACASA-N 377.275 3.300 30 1 GGEF C#CC=C[C@@H]1[C@H]2[C@H]3[C@H]4O[C@@H]2C[C@@H]4O[C@@]3(Br)[C@]1(Br)CC 2356652331 XAQWUXTZRKVJKC-XNFPVENVSA-N 388.099 3.243 30 1 GGEF C=CCN1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(OC)cc2)CC1 72101574 BFTVPNMHQOOAGV-ATJXCDBQSA-N 382.464 3.130 30 1 GGEF N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)s2)cc1 45245337 YXEKTTURXATJHB-AWEZNQCLSA-N 382.401 3.369 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)O2 587397225 YGPJURHBKNXWFB-LHSJRXKWSA-N 385.464 3.452 30 1 GGEF Cc1cc(C#N)ccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623731 BTXAPRHKAOPWDE-IAGOWNOFSA-N 376.334 3.454 30 1 GGEF COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/C1CCN(C)CC1)c1ccccc1 169721341 IMCOBEBDZLOVCF-LWGCSBEDSA-N 391.471 3.092 30 1 GGEF CO/N=C1\CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857637755 VJSJQQNZCOIINF-BCPRUYEDSA-N 396.535 3.310 30 1 GGEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@H]2[C@H]3[C@H](O)[C@@](C)(C#N)CC[C@H]3[C@@](C)(C#N)C[C@H]2O)O1 2356690594 DHWCRSNZCPDTKZ-WRNZBNOSSA-N 399.535 3.302 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@H]3OC(C)=O)[C@H](OC(=O)/C(C)=C/C)[C@H]12 238762795 BNMPGZXXANYEBO-TUUPNMTKSA-N 388.460 3.414 30 1 GGEF CC(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890603 OKKAYXHORWVWBC-UHFFFAOYSA-N 393.270 3.435 30 1 GGEF CCOc1ccc([C@]2(C=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587443998 XRSWNWOVGSNTDE-ZHRRBRCNSA-N 382.412 3.334 30 1 GGEF CC1(N[C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccccc4)n3)[C@@H](C#N)C2)CC1 222980181 VROUQYLMZYYKSO-HFTRVMKXSA-N 378.480 3.101 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1 95897627 QXEFZOODZOHVHJ-FIXSFTCYSA-N 383.451 3.170 30 1 GGEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 299861525 IJIZQHZXBYFAJE-KAVGSWPWSA-N 398.396 3.301 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NC(C)(C)C)c1 587918501 UQTKFQYIACKLDH-UHFFFAOYSA-N 378.881 3.220 30 1 GGEF C[C@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127885 BLXDQKPVHQTFFY-SCSAIBSYSA-N 398.711 3.431 30 1 GGEF CN1C(=O)[C@H]([N+](=O)[O-])[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587511812 JESYILDZICNELB-RBBKRZOGSA-N 392.411 3.048 30 1 GGEF C[C@]12C(=O)C=C(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](OS(=O)(=O)O)C[C@@H]12 2356312130 AWUIWQRSWWITFQ-NPZBEBTCSA-N 384.494 3.448 30 1 GGEF CCN(CC)CCC[C@H](C)Nc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 3649589 WTEBMFGFXQFQKO-HNNXBMFYSA-N 383.496 3.240 30 1 GGEF COC(=O)C(=C1OC(O)=C(c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1 2356754865 ZBPAJHNLYKPXRJ-UHFFFAOYSA-N 382.368 3.114 30 1 GGEF CC(=O)OCC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@]1(O)[C@H]1CO1 238740081 NFSPDPRRYJCIFH-LGTDKUFPSA-N 376.493 3.047 30 1 GGEF N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Nc2nc3ccccc3s2)CC1 299847045 DVEDPPHQIHEHDP-JYJNAYRXSA-N 383.521 3.124 30 1 GGEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CO 587877343 FUSIWXDXJSYRMD-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(C)C(=O)[C@H]1C#N 587484714 FXDAYDVZOIFMHT-OPAMFIHVSA-N 376.412 3.322 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(F)cc(Br)c3[nH]2)C1=O 587038219 FBSFIMALRGNTII-JTQLQIEISA-N 384.230 3.257 30 1 GGEF CCOc1ccc([C@@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc1OC(=O)C1CC1 169690957 PWPQJEBYXOGSMM-DYVFJYSZSA-N 380.404 3.074 30 1 GGEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@H](C)C1=O 2356334209 BISKIPFYEROROF-BURNTYAHSA-N 392.536 3.465 30 1 GGEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(OC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356630898 JAMZEOSUOWUTMU-OVGGMQKISA-N 392.492 3.486 30 1 GGEF CCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O 38155355 MBCYDVXEMDWKEJ-INIZCTEOSA-N 380.466 3.240 30 1 GGEF C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1 254019847 ZNDLMMWGIFFBCM-OIBXWCBGSA-N 399.535 3.494 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1[N+](=O)[O-] 587261682 GGPKQLWHEGATOS-UHFFFAOYSA-N 388.723 3.181 30 1 GGEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)N4)cc2)cc1F 169710013 GKQJTUJNAOVIAL-KQVJYAISSA-N 388.446 3.200 30 1 GGEF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C#N)(C4)C3)C1 101371188 CBTVRLOVCKXLPL-ZEYFJDOVSA-N 389.496 3.440 30 1 GGEF Cc1ccc(C2=C/C(=C3/C=CC=CC3=O)NC(N/N=C/c3cccnc3)=N2)cc1 103974529 KSCLLYJXBLLQEU-AAUFWEOUSA-N 381.439 3.263 30 3 GGEF Cc1ccc(S(=O)(=O)NC(=NC#N)Nc2c3c(cc4c2CCC4)CCC3)cc1 1911577569 WNDFUWZMMIUFBZ-UHFFFAOYSA-N 394.500 3.200 30 1 GGEF Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12 95564448 BGZVIUZOGAWXHP-AWEZNQCLSA-N 397.442 3.087 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)c(F)c2)C1 95594130 LXTDMWZXKIWTFQ-VEMXNMSTSA-N 387.430 3.352 30 1 GGEF CCn1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587578502 AMIPRNDDAJLTQZ-GHTZIAJQSA-N 375.384 3.379 30 1 GGEF C#CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587598178 WWGOTNFRXJQODA-YKSBVNFPSA-N 397.386 3.229 30 1 GGEF Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C 1772657720 CRTFPNCZXZINQK-GCBPPVMSSA-N 377.492 3.099 30 1 GGEF CC/N=C1/C(=O)c2ccccc2C(O)=C1NC(=O)c1cc(OC)cc(OC)c1 100788097 GTXCQJKZKHYAQT-OQKWZONESA-N 380.400 3.018 30 1 GGEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C/[C@@H](C)C1 29232213 LRQSUMUIBKNZKW-MEAVKYDDSA-N 396.549 3.416 30 1 GGEF C=CCc1ccccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1 39213247 GSIUCNYGLYIVEV-OAHLLOKOSA-N 396.395 3.038 30 1 GGEF O=C(Nc1ccccc1)c1ccnc(N2CCc3nc(CS)ncc3C2)c1 169710088 PXOFGJCQYXLZIQ-UHFFFAOYSA-N 377.473 3.116 30 1 GGEF N#Cc1ccc(-c2nnc3cncc(OC[C@H](O)c4ccc(F)c(F)c4)n23)cc1 1857597592 HHHWRCNBDNZMPN-KRWDZBQOSA-N 393.353 3.054 30 1 GGEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1 2356375220 VRWFEVIVOZKBJA-QFIPXVFZSA-N 396.395 3.077 30 1 GGEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 20028916 DKUQQVWAFYSFQU-OORSRTGKSA-N 399.443 3.409 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@@H]21 2356626623 DNLZLOKORIRWAI-ZJICWGJPSA-N 390.476 3.001 30 1 GGEF CC(=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CCC=C(C)C(=O)O 2356645427 QETAPCLLJJFFKU-LQWHRVPQSA-N 378.465 3.042 30 1 GGEF N#CCCN1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1 95558252 IHGDOACPUGCURU-UHFFFAOYSA-N 392.507 3.432 30 1 GGEF C#Cc1cccc2c1[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587793713 KPYQGIXIOQKFQP-DGIBIBHMSA-N 385.236 3.299 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)([C@@H]1CCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437612 KGJIZJCDFFUKAG-HTZUNMPGSA-N 384.432 3.104 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C-](C#N)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 169688672 LZFIZEAUWAVFEA-MRXNPFEDSA-N 382.352 3.156 30 1 GGEF COc1cccc(-c2ccccc2/C=N/NCCN2CCC[C@H](C(=O)O)C2)c1 95595457 PBKXOFVDTFKAQM-WWJLXRQJSA-N 381.476 3.082 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5cccc(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906638 JBCWXFLOLCJZRY-MBKCZMESSA-N 381.403 3.486 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C2(NS(C)(=O)=O)CC2)cc1 587918286 KMSCXYWTZBMDJI-UHFFFAOYSA-N 375.877 3.287 30 1 GGEF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586936847 ATDGTPVEXKFELK-LBPRGKRZSA-N 379.445 3.050 30 1 GGEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCC)C3 1772570743 FXOMWWRTTQFKGZ-LJQANCHMSA-N 399.487 3.491 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95872011 AAJOACRDBODUSW-AKFKNWHVSA-N 383.451 3.170 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760356 XUYXFEAXQCMTGI-BTDLBPIBSA-N 377.261 3.322 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(F)cc1[N+](=O)[O-] 587896309 PQYAZXDSGKPSAM-UHFFFAOYSA-N 382.178 3.146 30 1 GGEF COC(=O)c1ccnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586910624 RVMGIOVMSNKWAT-SFHVURJKSA-N 385.464 3.394 30 1 GGEF COC1(OC)CC(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cccc(F)c3)c2)C1 1772570142 VCLAAAADDKVCFX-WOJBJXKFSA-N 396.418 3.494 30 1 GGEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)oc2ccccc2c1=O 8381920 MPTPSLJOZWZSRT-TVSCDJBNSA-N 376.368 3.095 30 1 GGEF COc1ccc(CCn2nnnc2CCCC[C@H](S)CCS)cc1OC 28823710 JAWCTLXKGLOOPG-HNNXBMFYSA-N 396.582 3.264 30 1 GGEF Cc1sc2nc(SCC#N)n(-c3ccc4c(c3)OCCO4)c(=O)c2c1C 28949245 AMQWKCRHVNPBOD-UHFFFAOYSA-N 385.470 3.451 30 1 GGEF N#Cc1ccc(S(=O)(=O)NCCc2ccc([C@H](O)c3ccccc3)cc2)cc1 40943148 SEEKXMUMAGSBBK-JOCHJYFZSA-N 392.480 3.161 30 1 GGEF C=C1CC[C@H]2C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@H]1COC(C)=O 139561839 SKANFNBWTGAQPT-MFPFFRNPSA-N 380.481 3.432 30 1 GGEF COc1cccc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)nc(N)c2C#N)c1 95590175 ZUNXHNJYZVFCMF-UHFFFAOYSA-N 394.456 3.250 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1C 587900045 JIZBDNSZKVGGQV-INIZCTEOSA-N 383.831 3.494 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CC2)o1 587890564 MKRAISBYVPPUOK-UHFFFAOYSA-N 391.254 3.189 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1C(F)(F)F 587891904 RUHMXZUTILKFQH-UHFFFAOYSA-N 376.165 3.446 30 1 GGEF COC1CCC2(CC1)Cc1ccc(C#CC(C)(C)C)cc1[C@]21N=C(N)N(C)C1=O 201259556 ZGVRPROAMZUMQG-FXLJNVFASA-N 393.531 3.198 30 1 GGEF C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC)c1 1857649345 YAXSICBLXBDINR-LJQANCHMSA-N 385.416 3.374 30 1 GGEF CN1C(=O)N(c2ccccc2)[C@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@H]21 1857757352 SNMUXPCNIPMPFA-YPGPQBPASA-N 377.473 3.100 30 1 GGEF N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)c1 3956127 GQSUNYAVOXEBCY-JOCHJYFZSA-N 389.459 3.113 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(CO)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356527155 XMTJEDUWRNHIIT-BEZXDORVSA-N 390.476 3.003 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)[C@H](C)CC)C(=C)[C@@H]12 2356633332 UOSPANIJYZDROZ-GXTLMWJDSA-N 388.460 3.272 30 1 GGEF Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(Br)ccc2O)c(O)c1 49068411 FRHMGBFHANTLNF-QDBSGRMGSA-N 391.265 3.406 30 1 GGEF O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccc(Cl)cc1Cl 145925971 MQBILAHAEWPJFZ-UHFFFAOYSA-N 386.216 3.008 30 1 GGEF Cc1ccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)Cc3cccnc3)[C@H]2CO)cc1 95667368 RSINUFHUWWCRHI-SONWIMMPSA-N 397.478 3.479 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCOCC1 95668535 NSGKBVMQVRWKBX-BDTNDASRSA-N 394.446 3.098 30 1 GGEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C(=O)O 587890219 WCQVWHIZVBNUAA-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Cc1ccc(-n2ccnc2SCc2nc3nc(C#N)c(C#N)nc3[nH]2)c(C)c1 586967162 YEWPIXVZHOISQE-UHFFFAOYSA-N 386.444 3.191 30 1 GGEF CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)C1 587651455 UDHMESZLMXKMQZ-GFCCVEGCSA-N 389.477 3.167 30 1 GGEF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1CC#N 962963831 ITQJHYHNCXPUAO-RHSMWYFYSA-N 379.794 3.248 30 1 GGEF CC(=CCc1cc(C(=O)O)cc(CC[C@@H](C)C(=O)C=CC(C)(C)O)c1O)CO 2356399108 MQIPJISWCOTCGQ-OAHLLOKOSA-N 390.476 3.036 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]12C 27554862 ZKZMDXUDDJYAIB-VAHRBOLPSA-N 378.509 3.434 30 1 GGEF C[C@H]1CC/C(=N\Nc2ccccc2C(F)(F)F)c2ncc(C(=O)O)c(=O)n21 40466436 GTEXBZLZXNBKTL-HZJUAFKKSA-N 380.326 3.131 30 1 GGEF C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 45347586 YTZHJGKIZPAONK-ZAWPXSLDSA-N 378.501 3.171 30 1 GGEF Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(OC(F)(F)F)cc1)c(C#N)[n+]2[O-] 40421402 AWLSIUNBAMYQFS-UHFFFAOYSA-N 375.306 3.161 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(CO)c1 587885456 JIJPNQSGIFSXAY-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF Cc1ccsc1-c1sc(/C=N/NC[C@H]2CNC[C@H](C(=O)O)C2)cc1C 1857567987 SAVONMPGNDPRNP-LEDPUSKWSA-N 377.535 3.327 30 1 GGEF N#CCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573668 WSMMAUVBQHJOHH-RXMQYKEDSA-N 383.113 3.478 30 1 GGEF biogenic COc1nc(OC)nc(-c2cc(C(=O)c3ccc(C)cc3)n3ccc(C#N)cc23)n1 473114063 LSINMPKYQDIBDC-UHFFFAOYSA-N 399.410 3.220 30 1 GGEF COC(=O)c1c[nH]c(=N)nc1-c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905020 HRTIGSQFTKELSA-UHFFFAOYSA-N 393.830 3.405 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(F)c(Br)c3[nH]2)C1=O 587038285 GCKLNICHCMLWGF-VIFPVBQESA-N 384.230 3.257 30 1 GGEF COC(=O)c1[nH]c(=N)c(C#Cc2cc(Cl)ccc2OC)cc1Br 587902785 OYCLUVMWAKLEQW-UHFFFAOYSA-N 395.640 3.105 30 1 GGEF O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1/C=C/c1ccccc1 5483925 ZUVRJWJFKYEFPE-MZSMZMLFSA-N 391.423 3.314 30 3 GGEF CCc1nc2c(o1)C(=O)C(Nc1ccc([N+](=O)[O-])cc1)=C(Br)C2=O 45245104 DSBWJCBITGXEDH-UHFFFAOYSA-N 392.165 3.243 30 1 GGEF CC(C)OC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21 45303303 IHVBPNGXWKLQTI-QGZVFWFLSA-N 397.450 3.494 30 1 GGEF CC[C@@H](C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@@]3(C1=O)C2=O 137651826 FJNXVNRYBMBVDI-PLFROOKWSA-N 376.493 3.395 30 1 GGEF CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)n1 142330221 QQLFYSKKSGHDHO-HNNXBMFYSA-N 394.475 3.207 30 1 GGEF 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 95486299 PEMYQKCCIHCGME-XAPVIXHLSA-N 390.476 3.042 30 1 GGEF biogenic,in-vitro CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(F)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906634 KKYIJKMXAPOAQO-MBKCZMESSA-N 381.403 3.486 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(=O)O)ccc1Cl 587890194 UVKJVVGWBPRRSL-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cnn(S(=O)(=O)c2ccc(C)cc2)c1 587919627 RHIYBAKOQDZCCO-UHFFFAOYSA-N 386.860 3.490 30 1 GGEF CC[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735601 VSQPNZDSQUXZGW-FHWLQOOXSA-N 387.501 3.244 30 1 GGEF C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@@H]1c1ccccc1 29308186 XXTJSCZDJAZXOP-XHJSXGDGSA-N 376.481 3.161 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)C3=CC[C@]21C 2356496604 LKDBMCQRUCJSIR-ZAAUVRQSSA-N 386.444 3.289 30 1 GGEF C=C1CCC[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)[C@H](OC(C)=O)C[C@]4(C)C[C@@]12O 2356798228 OZYPAMRZFQWDEE-CGXUPHRESA-N 376.493 3.332 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCOCC1 95668543 NSGKBVMQVRWKBX-FDFHNCONSA-N 394.446 3.098 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)O 587909532 YOYXZIKSTBRWMA-UHFFFAOYSA-N 383.831 3.457 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@H](C)O)C1=O 2356504457 SAVBYHHROQZLEY-IYJPLOKTSA-N 387.520 3.458 30 1 GGEF C/C(O)=N\CC/N=C(\O)[C@]1(C)Cc2c(-c3cccc(C(=N)O)c3)ccnc2O1 61903978 YUQRCFUDNNBIDV-FQEVSTJZSA-N 382.420 3.258 30 3 GGEF C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962922722 GSWFCGPWWGSWFH-FDDCHVKYSA-N 399.535 3.172 30 1 GGEF C/C(C[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\NC(N)=S 15919677 XHLDAIZLKVYAIV-HJGVYBFFSA-N 381.457 3.230 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)c2ccc(C#N)cc2)C=C1C 2356531420 YOIRHZCSFGGKJX-BHDDXSALSA-N 391.515 3.282 30 1 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@H]([C@H](C)O)N(C)C1=O 2356719528 ALZYMNAJOKGMOH-QZCCZMMYSA-N 387.520 3.410 30 1 GGEF N#Cc1c(=NCc2ccc(Cl)cc2)[nH]n2c(=O)cc(Cc3ccccc3)[nH]c12 473247921 JOQARTIGIMJAEW-UHFFFAOYSA-N 389.846 3.172 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnnc(O)c2c1 587885018 WXQKVEZZEMEWLK-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587881194 PRBOCDKJAWKJAJ-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O 103251557 ILEGKQBIIBREPC-BRWVUGGUSA-N 390.361 3.207 30 1 GGEF CC1=C(OC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O 85850307 OYEKGHBUFYUDSS-UHFFFAOYSA-N 390.347 3.121 30 1 GGEF CC1(C)[C@@H]2CC[C@@H](CCCO)[C@]13CC(=O)C(CCC[C@H]1CCNC(N)=N1)=C3C2 85549600 XCKQSOOFBWIRJP-QPHKYOTMSA-N 387.568 3.318 30 1 GGEF biogenic,in-vitro Cc1cccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299862432 MZJAEJXDLDIGLX-BJKOFHAPSA-N 389.451 3.231 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)O 587885239 CUSDRQCBDBUICW-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF CCOc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1N 587885859 VOLBMOHQBQWHML-UHFFFAOYSA-N 392.286 3.388 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC[C@H]3CC3(C)C)nc2)cc1 113412398 LMVQVUPOPZONNM-IIBYNOLFSA-N 376.504 3.402 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC[C@H]2CO2)c1 587882244 QOSXNSNIGTZVKT-SFHVURJKSA-N 390.266 3.481 30 1 GGEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@@H]1O2 254074632 CVGWYDBQFQBYKB-LVCSPDSFSA-N 390.476 3.001 30 1 GGEF CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1 29044431 IHENPELYHGNHBT-KBKYJPHKSA-N 392.438 3.485 30 1 GGEF CNC[C@@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1ccc(O)c(OC)c1 2356637865 IJURXWQVFXSMRR-INIZCTEOSA-N 391.508 3.111 30 1 GGEF CC[C@H](C)C=C(C)C=CC=CC(=O)[C@@H]1C(=O)[C@H](c2ccc(O)cc2)CN(O)[C@H]1O 2356838203 LREHMUMCFOZCBV-HFBFHVOCSA-N 399.487 3.358 30 1 GGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3c(C#N)cnn3c2)N1 587795417 ONRPGQHLDSCPAO-XXFAHNHDSA-N 386.228 3.126 30 1 GGEF N#Cc1nc(Cl)cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c12 587259305 ITTPDNPWOVICOA-ZDUSSCGKSA-N 398.854 3.189 30 1 GGEF CC(C)c1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O 1772637890 CTQQHQOKIYCGHI-UHFFFAOYSA-N 381.457 3.334 30 1 GGEF O=C1C(Cl)=C(C2=C(N3CC3)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 1772638777 GAJRLMUNMYXKIZ-UHFFFAOYSA-N 389.794 3.207 30 1 GGEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)C[C@H](N)[C@@H]1O 66105129 CFSUKXLPJJCSBT-RGGPELTISA-N 377.440 3.291 30 1 GGEF Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1 66252246 GRKAFAIQXCQNBM-UHFFFAOYSA-N 382.467 3.147 30 1 GGEF CC=CC=CC=Cc1cc(O)c2c3c1C1=C(CO[C@@H](CO)C1)C(=O)[C@]3(C)OC2=O 2356664949 ORBXWZSWCVYENA-QKFKETGDSA-N 394.423 3.041 30 1 GGEF C=CC[C@]12C(=O)C=C3OCO[C@]34C[C@@]41[C@@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356773276 VJYIUEFLOIAKCV-SJXKYXSZSA-N 382.412 3.320 30 1 GGEF COc1cc(OC)c2c(c1Cl)C[C@@H](O)/C=C/CC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 43017091 NFTHHRKFJPFBSB-LRMXSPJMSA-N 396.867 3.313 30 1 GGEF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C 95921021 ARTBSYNHBBHIBV-HSYQSNAQSA-N 395.540 3.245 30 1 GGEF in-vitro C#CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587598176 WWGOTNFRXJQODA-HYBUGGRVSA-N 397.386 3.229 30 1 GGEF N#C[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715954 PVJTVOVWNJIFRK-DOTOQJQBSA-N 382.288 3.350 30 1 GGEF CC1=C[C@@]2(CC(C)(C)C1=O)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962648636 WAYPTQXVHDPHAC-PKTZIBPZSA-N 378.472 3.474 30 1 GGEF C=CCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCCC 12726622 FSGGUSDAOMXTHA-UHFFFAOYSA-N 377.441 3.162 30 3 GGEF Cc1c(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 6520283 YGVMMJFZOUIBOL-CIAFOILYSA-N 399.907 3.458 30 1 GGEF N#CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 7764911 BVGDIXNOSRVKMS-IBGZPJMESA-N 377.400 3.072 30 1 GGEF O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1cccc(C(F)(F)F)c1 103192761 JMKVSINXYNMKIZ-UHFFFAOYSA-N 382.342 3.487 30 1 GGEF CCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 64446565 HQRHAJLPTASLQZ-UHFFFAOYSA-N 393.557 3.480 30 1 GGEF Clc1cc(-c2nc3ccccn3c2/C=N/NC2=NCCN2)c(Cl)s1 73067708 ZEDGGXNENVOOSF-DNTJNYDQSA-N 379.276 3.252 30 1 GGEF CCN(CC)CCOc1nc2cccnc2nc1C#Cc1ccc(OC)cc1 72181269 YOLZIYRDCBXROW-UHFFFAOYSA-N 376.460 3.154 30 1 GGEF CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1 36216657 LTECTMXOGCEIFY-PTGBLXJZSA-N 376.863 3.437 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)NC(C)C)[C@H]3CO)cc2)cc1 95897641 KXASBJHTAOFEGV-PCCBWWKXSA-N 379.460 3.132 30 1 GGEF N#Cc1cnn(/C(=N/C2CCCC2)C(=O)c2ccc(Br)cc2)c1N 299829767 LEBBALKAGDJISP-OQKWZONESA-N 386.253 3.172 30 1 GGEF NC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894160 CIIVYTBYFMKUGI-UHFFFAOYSA-N 394.233 3.334 30 1 GGEF O=C(Cc1csc(NC(=O)c2cccc(SC(F)(F)F)c2)n1)NO 28467667 YOAHRTSLLYGRSA-UHFFFAOYSA-N 377.369 3.055 30 1 GGEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccsc2C#N)cc1)C(=O)NCC#N 82065522 IZDLAKNDMFZJKF-KRWDZBQOSA-N 380.473 3.071 30 1 GGEF O/C(=N\n1cnnc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573751 KAIHVQLTPHSGRX-SCSAIBSYSA-N 396.116 3.033 30 1 GGEF biogenic N#Cc1cccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950924 MGSLIHUOIXUXQP-UHFFFAOYSA-N 395.488 3.367 30 1 GGEF N#Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587889959 HWTUHOQUHCNMFI-UHFFFAOYSA-N 379.634 3.019 30 1 GGEF NCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886672 VFYVCTSWDDPMJD-UHFFFAOYSA-N 377.271 3.041 30 1 GGEF COC(=O)C1=CC2=NC(N/N=C/c3ccc4ccccc4n3)=C3CC=CN3[C@H]2C=C1 1772657293 GYDFGGZRAPJXTI-PGLVWIQMSA-N 397.438 3.039 30 1 GGEF CC[N+]1=C(/C=C/c2cccc(O)c2)N(C(C)C)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536277 ODZWPDLIRWEJDR-ITWZMISCSA-O 389.475 3.377 30 1 GGEF CC1(C)OC[C@@H]([C@@]2(C)CC[C@@H]3[C@]4(CC[C@@H]5[C@](C)(CO)C[C@@H](O)C[C@@]35C)O[C@H]42)O1 1857564317 NTMRIADIJNIKAY-BAQVKWCISA-N 394.552 3.261 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3F)o2)C1 1857576362 CRXAUVUXNAWDHN-PPBHMWLHSA-N 393.846 3.363 30 1 GGEF C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c4c(c23)OCCO4)c1 653861921 ZTFLPLUQKZDWQE-INIZCTEOSA-N 389.411 3.294 30 1 GGEF COC(=O)c1ccnc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc12 587230801 ZQDQXBYEXUQRHW-UHFFFAOYSA-N 384.399 3.290 30 1 GGEF Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN(C)C)ccc2[nH]1 14949822 BKDLAIFMKAORSS-YSURURNPSA-N 386.431 3.082 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@@H]2CC[C@@H]3O[C@@]3(C)[C@]21C 2356673048 GJIDPWBARSOWCZ-PAOQDBAKSA-N 376.449 3.058 30 1 GGEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1 2356846673 OPLNCYWNGUJXHQ-QHCPKHFHSA-N 398.503 3.393 30 1 GGEF CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1 73159108 MRJCPNBIHXIUFQ-LJQANCHMSA-N 392.521 3.407 30 1 GGEF in-vitro COc1cccc(-c2ccccc2/C=N/NCCN2CCC[C@@H](C(=O)O)C2)c1 95595458 PBKXOFVDTFKAQM-IERINAHZSA-N 381.476 3.082 30 1 GGEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C(=O)C[C@H]21 142597908 ZIMFRCGRQYSZJW-KCOOCBJMSA-N 390.476 3.174 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896155 FUCQZHVZFGOCPU-DNVJHFABSA-N 388.442 3.204 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc2c1OCC(=O)N2 587913564 WSKWKMJEYVVIJK-UHFFFAOYSA-N 393.624 3.237 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579928 GAYWWQVINOTOKB-NQIIRXRSSA-N 375.384 3.205 30 1 GGEF CC(=O)Nc1ncc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881447 MDHVNEYWJUIVJA-UHFFFAOYSA-N 390.270 3.366 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587402121 YPVPMEBDMJFYRG-LRTDBIEQSA-N 383.448 3.204 30 1 GGEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@H]2c1ccc(O)c(OC)c1 2356397101 GSRGQKYQEBYBAG-NONVMONDSA-N 398.455 3.358 30 1 GGEF O=C1C(Cl)=C(Nc2ccc(C(=O)N3CCOCC3)cc2)C(=O)c2ccccc21 102973332 XRXZZRULZPVOIV-UHFFFAOYSA-N 396.830 3.101 30 1 GGEF Oc1ccc([C@H]2C/C(=N\NC(=S)N3CCCC3)c3ccc(O)cc3O2)cc1 64251822 DEBGOOACXVESOW-DTBMRADHSA-N 383.473 3.296 30 1 GGEF NC(N)=N/N=C/c1c(-c2ccc(Cl)c(Cl)c2Cl)nc2n1CCS2 26717478 WMVRIUZMAHKQSI-PTXOJBNSSA-N 389.699 3.223 30 1 GGEF O=C(NO)c1ccc(N[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 169089604 BVYKJJVMJBRGCE-OAHLLOKOSA-N 380.231 3.330 30 1 GGEF C=C(C(=O)OC)[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C[C@H]1CC 2356651028 AGEICTTZLXNHHA-HIBPSGHXSA-N 396.487 3.384 30 1 GGEF C#CC=C[C@@H]1[C@H]2[C@H]3[C@H]4O[C@@H]2C[C@@H]4O[C@@]3(Br)[C@@]1(Br)CC 2356652329 XAQWUXTZRKVJKC-FWZOCJLNSA-N 388.099 3.243 30 1 GGEF CCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1 73219718 ZWCOWYNKHWGVNN-UHFFFAOYSA-N 387.566 3.271 30 1 GGEF CCCCCCC[n+]1ccn(CC(=O)c2ccc(NS(C)(=O)=O)cc2)c1 44201948 BNDMFMRDZIIZNM-UHFFFAOYSA-O 378.518 3.000 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)c1ccccn1 95897833 VXLVCMBFNRIAOQ-FDFHNCONSA-N 387.414 3.380 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@@H](O)CC/C=C\C(=O)C2 299821406 LUNPQPBTPNQDSU-XSCYXQHBSA-N 382.840 3.202 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncnc(O)c12 587888195 JLFHXGGBAIOIKB-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1S 587896514 NWQOZAQHWNJQHF-UHFFFAOYSA-N 396.255 3.296 30 1 GGEF COC1=C/C(=C/NNc2nc(-c3cccs3)c(NC(C)=O)s2)C=CC1=O 13123020 NJIZEJPACLBGQV-PKNBQFBNSA-N 388.474 3.300 30 3 GGEF C/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(C#N)cc1 103167299 OFPLYYXRAJKUOT-SSDVNMTOSA-N 386.253 3.107 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@@H]23)cc1 95873509 PGRCEALDLIVZEQ-VABKMULXSA-N 397.563 3.037 30 1 GGEF NC(=S)N/N=C(\COc1ccc(F)cc1)c1ccc(Br)cc1 473115921 VTLIIBYXHVAVLU-XMHGGMMESA-N 382.258 3.205 30 1 GGEF O=Cc1n[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885846 UYZJHZGEJAXCTF-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OC)c(S(N)(=O)=O)c1 587918183 FQJHWNGSEONAJG-UHFFFAOYSA-N 386.256 3.058 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587882949 PBNUYVKAWZJHNG-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF N#Cc1nc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2nc1C#N 587089852 CXDYREUBXZCVHN-UHFFFAOYSA-N 388.153 3.021 30 1 GGEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CCC1=O 5500303 RPKHAXXJGNCVSE-CZKZIXMHSA-N 376.493 3.308 30 1 GGEF Cc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1C 13742853 OFVFGEBWFQCALW-UXHICEINSA-N 389.459 3.287 30 1 GGEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3C(=O)C[C@H]12 2356563866 PDDQOPSHCYJCNP-UAMLPYHUSA-N 376.449 3.085 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)CC[C@H]2O1 2356807968 YIDCIKXOFUNWFN-FNSJINJNSA-N 392.492 3.225 30 1 GGEF Nc1cc2cccnc2nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889326 JKVBZVWTNUXBGB-UHFFFAOYSA-N 385.254 3.229 30 1 GGEF CN(Cc1ccccc1)/C(=N\[N+](=O)[O-])N(Cc1ccccc1)C[C@@H]1CCOC1 103291666 DMSLKBJYKDBYCQ-VSRNGQBXSA-N 382.464 3.205 30 1 GGEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O 44417500 ZYSZQKWXLCILHD-JVGWPHRLSA-N 389.492 3.484 30 1 GGEF COCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575715 QADFBNKJQJPIGV-YFKPBYRVSA-N 388.129 3.211 30 1 GGEF biogenic COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1F 587895731 KHVHJWWZFYYRRZ-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF COC1=C(OC)[C@@]2(C=C(C)C1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587806381 AEZJEEWJWWBDJY-YPMLDQLKSA-N 396.256 3.351 30 1 GGEF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cncc(C#N)c3)c(F)c2)C(=O)O1 13648780 IPUHVCJFJHSNFM-HGOIYWCMSA-N 398.369 3.021 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@H]1O)C(=O)CC[C@@H]2O)CCC=C(C)C(=O)O 2356440602 IJYNRXGMDZDCJS-UEXGIBASSA-N 378.465 3.042 30 1 GGEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1F 28888687 WFXPFRXCICBYRJ-QPSGOUHRSA-N 383.196 3.123 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)(c1cncc(Br)c1)[C@@H](C2)C3=O 587419910 UXSRBESIKGONGG-KBXCAEBGSA-N 385.217 3.409 30 1 GGEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)[C@@H]1CC=C[C@@H]21 587277117 PHUYYJBGXQHOTA-QFSBIZTOSA-N 398.386 3.139 30 1 GGEF C[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/Cc3cccnc3)c2)C1 6058693 QZNWEDFSBDXAGN-CQSZACIVSA-N 391.468 3.146 30 1 GGEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H]1O[C@]1(C)C/C=C/C(C)(C)O 14776352 CGXAJBTWWMSBAI-VBNMGWCBSA-N 390.432 3.064 30 1 GGEF CC[C@H]1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2 1857569812 RRQDXVLCGBXZKN-QGZVFWFLSA-N 380.473 3.374 30 1 GGEF C=C(C)[C@H](CO)Oc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1 238773016 YTXVFIPADGACSH-SFHVURJKSA-N 398.411 3.499 30 1 GGEF C[C@@]12[C@@H](O)C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253638096 MGKUIGIGPUEYOC-PHADDGDASA-N 382.500 3.277 30 1 GGEF CCN(CC)c1ccc(-c2nn(C(=O)CS)c(=O)c3ccccc23)c(O)c1 587670106 NWYUTINSNFEXOL-UHFFFAOYSA-N 383.473 3.185 30 1 GGEF C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CCC[C@@]5([C@@H]3[C@H]2O)[C@@H]4N(CC)C6)[C@@H]1OC(C)=O 2356586528 CYXHAGXGFVRAOH-XMLAQTLESA-N 385.548 3.392 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@@]21C 2356621873 SXRBHYPRWFCQIS-GBYPVUMRSA-N 378.509 3.434 30 1 GGEF C=C1[C@@H](OC(=O)[C@@H](C)CC)CC2=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356633331 UOSPANIJYZDROZ-AXYOEIONSA-N 388.460 3.272 30 1 GGEF CC(C)(CNC(=O)c1ccccc1O)CC1=C(O)C(=O)c2ccccc2C1=O 73198075 FJGRCAJVHMWTCH-UHFFFAOYSA-N 379.412 3.430 30 1 GGEF COC(=O)c1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883115 WVVAUAVGPPPYBN-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NCCC(=O)O 587917041 XYQNJNQBOKJKNV-UHFFFAOYSA-N 375.783 3.092 30 1 GGEF COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2cc(F)ccc2c1C(=O)OC 587636099 QVEAIBHRIHDDKI-UHFFFAOYSA-N 399.378 3.091 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C[C@@H](C)O 587888950 TWUWCNUXJPFQTM-CYBMUJFWSA-N 391.298 3.331 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1 1857602005 GXLBNNYXUZCGMT-RKAGPGIJSA-N 375.831 3.132 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(O)CC[C@@H]1O 2356437170 JFAUVIHJDLKYTJ-CQZUVULGSA-N 380.525 3.226 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)CC=CC(C)(C)O)C1=O 2356383134 BOPUOIHQJXMJIR-VERVWZFWSA-N 386.444 3.447 30 1 GGEF N#Cc1nc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2nc1C#N 586961332 UYOQEZIDVPCRMY-LJAQVGFWSA-N 398.451 3.135 30 1 GGEF C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@H]23 2356440002 JNAUHZYEDHLHAJ-YZDADXEPSA-N 384.428 3.270 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@@H]2c1ccc(=O)oc1 2356752638 GINUJYZEMXGGKW-LHHGQYJASA-N 398.499 3.341 30 1 GGEF C=CCN1CCN(/C(=N\O)c2ccc(C)nc2OCc2cccc(F)c2)CC1 72182448 ANWRLLIZXKJIJV-GFMRDNFCSA-N 384.455 3.048 30 1 GGEF CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](C)OP(=O)(O)O)cc1 38141790 ZLSJHMNVJOYWQI-PBHICJAKSA-N 386.429 3.353 30 1 GGEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962702485 AAJLQTPMPUXPIF-YWZLYKJASA-N 387.357 3.424 30 1 GGEF C[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/Cc3cccnc3)c2)C1 6010801 QZNWEDFSBDXAGN-AWEZNQCLSA-N 391.468 3.146 30 1 GGEF CC(=N/NC(=S)N1CCCCCC1)/C(C)=N\NC(=S)N1CCCCCC1 5850216 IUBJLNZJBWCARU-IKBKFCNISA-N 396.630 3.239 30 1 GGEF CCC1=CC[C@@]2(CO1)[C@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@]42CN(C)C1 203454038 UTUJKBUHRNZPHE-RZNREFDUSA-N 385.504 3.107 30 1 GGEF COC(=O)C1=C(Nc2ccc(F)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O 205451969 OKFBKFSERQIYJO-DHDCSXOGSA-N 379.347 3.139 30 1 GGEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C(=O)C[C@@H]12 2356563867 PDDQOPSHCYJCNP-YHEJVBIMSA-N 376.449 3.085 30 1 GGEF CN1CCN(c2ccc(NC(=O)c3cc(C#N)co3)c(N3CCCCC3)c2)CC1 29047573 JPWRKOPEOOXIMW-UHFFFAOYSA-N 393.491 3.146 30 1 GGEF CN1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO 95875368 XOKMPFCSEYGAFJ-TZRRMPRUSA-N 378.491 3.080 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95898101 GMLMGXOKFZUTJK-WMTXJRDZSA-N 387.483 3.461 30 1 GGEF Nc1ccc2nccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888594 JVTOROGJMCSRKZ-UHFFFAOYSA-N 385.254 3.229 30 1 GGEF COc1ccc(N/C=C2/C(=O)c3ccccc3[C@]23NCCc2c(C)ccnc23)cn1 963073590 VXGNPVYVFJFZKT-HAKLDRHFSA-N 398.466 3.375 30 1 GGEF N#Cc1ccccc1-n1cc(C(=O)OC2C[C@H]3COC[C@@H](C2)N3)c2ccccc21 1772606262 UGWFFYYUPHFKGM-JWTNVVGKSA-N 387.439 3.178 30 1 GGEF O=C(Nc1ccccc1)c1cccc(N2CCc3nc(CS)ncc3C2)n1 169710086 VSUYESMEHROHBO-UHFFFAOYSA-N 377.473 3.116 30 1 GGEF CCN1C(=O)N(CC)[C@@H]2N=C(SC)N(/N=C/C=C/c3ccc(OC)cc3)[C@@H]21 1857646519 TYCIBAFHRKFHBF-WVJXVFICSA-N 387.509 3.158 30 1 GGEF COc1ccc([C@@H]2C3=C(CCCC3)Nc3nc(CC#N)[nH]c(=O)c32)cc1OC 103175693 ZLVMXHWQDYKWEG-GOSISDBHSA-N 378.432 3.239 30 1 GGEF C#CCN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2 27322989 WMWSMDGLGALBGG-UHFFFAOYSA-N 375.863 3.337 30 1 GGEF CCOC(=O)C[C@]1(CS)N[C@@H](C)Cc2cc(Br)c(F)cc21 587842902 HDVAWPKGBUXTIQ-BJOHPYRUSA-N 376.291 3.201 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1CCC[C@H]2O 587887807 AVBHEXYRUOMEPV-LJQANCHMSA-N 389.282 3.469 30 1 GGEF [N-]=[N+]=Nc1cnnc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880688 XXDAGYGSLHCFJE-UHFFFAOYSA-N 377.191 3.141 30 1 GGEF C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1 14946167 IXHJCEGFLJGSFI-RPPGKUMJSA-N 384.447 3.478 30 1 GGEF CC[C@H](C)[C@H](S)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC 169312936 IHTWVOPNLZPQFP-BYUHPEARSA-N 394.581 3.302 30 1 GGEF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@@H]1C1=CC(=O)C[C@@H](O)[C@@]13C 169356108 QSSKWSLARRHYAM-ZZSLSMJOSA-N 382.500 3.277 30 1 GGEF CCOC(=O)[C@](O)(c1ccc(N/C=C2\C=CC=CC2=O)c(C)c1)C(F)(F)F 104005857 ALDGGBWOINCEQO-IYPOZPNPSA-N 381.350 3.299 30 3 GGEF Cc1cn2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2c(C#Cc2ccsc2)n1 29124908 FSLBECRQRSQGBO-IYBDPMFKSA-N 379.485 3.353 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@H]([C@@H]21)[C@]1(C3)C(=O)C[C@]2(C(C)C)C[C@@H]21 2356555144 KJEFCMKUWNRMAU-MRXBSSTRSA-N 382.500 3.443 30 1 GGEF C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Br)ccc1O 49066799 KOMCJIBCESFJKE-VSMYLPJWSA-N 377.238 3.098 30 1 GGEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 95543857 XFJRIMVZWXYRHY-PMIVHWTLSA-N 385.416 3.413 30 1 GGEF N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCc1ccccc1C(F)(F)F 95584985 SWERUAOTVCSVIL-UHFFFAOYSA-N 386.333 3.489 30 1 GGEF CCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 254093251 PPDXCJJGCZHNFV-SFTDATJTSA-N 380.444 3.201 30 1 GGEF C[C@]12C(=CC(=O)C[C@@H]1O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253853872 QSSKWSLARRHYAM-RUUXQIAESA-N 382.500 3.277 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC[C@H]3C)n2)cc1 261083706 CEHPEUIEXVWRRG-ZWKOTPCHSA-N 376.504 3.322 30 1 GGEF COC1=CC2(C=C(OC)C1=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354797 VXSHOSWLTCHGPW-IBGZPJMESA-N 396.370 3.272 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2[n+]([O-])c1 587889221 WTPOMSKXNKYDQG-UHFFFAOYSA-N 385.250 3.490 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1O 587880535 PYXAQNFBXVEDOW-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF CCCCCCCOC(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963487783 DHPBTVUKDKWXQO-UWJYYQICSA-N 377.481 3.418 30 1 GGEF CC/C(=N/Cc1cccnc1)c1c(O)nc(=O)n(-c2ccc(Cl)cc2)c1O 1779673423 RGBPIASMJNJMRP-JCMHNJIXSA-N 384.823 3.091 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=C[C@H](OC(C)=O)CC(C)=CCC[C@@]1(C)O[C@@H]21 2356414037 OEFRYLWZQUPISQ-DUZSTJMQSA-N 390.476 3.001 30 1 GGEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@H]12 100058712 CTPOHARTNNSRSR-RWMDTFAWSA-N 398.499 3.286 30 1 GGEF in-vitro C[C@H](C#Cc1ccccc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656026 PRFHKUZGQBCNAA-GFCCVEGCSA-N 391.814 3.210 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(C)=O)=C1C[C@@H](OC(=O)CC(C)C)C(=C)[C@@H]12 2356654045 VMZPMJZNNBIDDN-FRTACKCFSA-N 388.460 3.272 30 1 GGEF CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1 1911583150 ZDSKXOHRNJDALA-UHFFFAOYSA-N 380.400 3.457 30 1 GGEF C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 5764468 JHKCCDZKVDAGJH-SLHNCBLASA-N 376.474 3.440 30 1 GGEF CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O 206848533 KWEXZQZQGLFDSE-PMCDXHSFSA-N 385.451 3.224 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccc(C#N)cc4)ccc31)[C@H]1CC[C@@H](C2)N1 116587910 HUBRFUMLGFYFAB-KBXCAEBGSA-N 377.469 3.232 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CCC[C@@H](C)[C@H]2OC(C)=O 2356511513 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3.428 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3cccc(F)c3)cn2)cc1O[C@@H]1CCCNC1 1857566875 JSWJLERLQUMRQX-GOSISDBHSA-N 390.422 3.424 30 1 GGEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1Cc1cc(=O)nc(N)[nH]1 135964190 CRAUFOUSIJZATA-IVAIEVSASA-N 387.524 3.435 30 1 GGEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc2c(c1)OCO2)CCC3 28949227 RKHFUJOTQGWXBY-UHFFFAOYSA-N 383.454 3.280 30 1 GGEF C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@@H]1c1ccccc1 29308182 XXTJSCZDJAZXOP-FIEBPNJBSA-N 376.481 3.161 30 1 GGEF N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CCCN3CCCC3)c2n1 66136387 WXMSCWVURUSJAB-UHFFFAOYSA-N 383.406 3.206 30 1 GGEF CCc1ccccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 73310073 CSKIDMXWGMWUQK-HXUWFJFHSA-N 375.490 3.157 30 1 GGEF COc1ccc2[nH]c(C)c/c(=N/N=C/c3cc(OC)c(OC)cc3OC)c2c1 45188722 LTIJPUGKPQSJFP-WSDLNYQXSA-N 381.432 3.446 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)c1cccnc1 95796940 QXQWJCUCIXQIDE-BHDDXSALSA-N 387.414 3.380 30 1 GGEF CO[C@H]1CCC2=C(C[C@@H]3C([C@H](C)CC[C@H](O)C(C)(C)O)=CC[C@]3(C)O2)C1=O 238779111 UWIMHIVGWQTLQY-SXRVWNEDSA-N 378.509 3.292 30 1 GGEF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@@]1(C)OC(C)=O 238742133 SCABSDJTZPTGMT-AEFVMSQCSA-N 392.492 3.273 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(O)cc2[nH]1 587088724 AHKBANHIGUWPGK-UHFFFAOYSA-N 378.175 3.351 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)CC)[C@H]1[C@@H]2OC(C)=O 13299628 RLFYIIYBXGSPOM-BLBWDHJNSA-N 392.492 3.432 30 1 GGEF in-man N/C(=N\CCCc1c[nH]cn1)NCCC[C@@H](c1ccc(F)cc1)c1ccccn1 13816253 LATRARGFEILASK-FQEVSTJZSA-N 394.498 3.393 30 1 GGEF COc1cc(OC)cc([C@H]2c3c(-c4cccnc4)n[nH]c3OC(=N)[C@@H]2C#N)c1 169691046 WWRHDNBHFILJNR-HZPDHXFCSA-N 375.388 3.130 30 1 GGEF C[C@@H]1CN(C(=O)Cc2ccccc2)CCN1C(=S)Nc1ccc(C#N)cc1 1857611670 NXEKIMZJULEAKU-MRXNPFEDSA-N 378.501 3.030 30 1 GGEF N#Cc1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598848 YNXLSUJDPKIMBQ-GCJKJVERSA-N 384.347 3.073 30 1 GGEF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)c1 586935755 KPVGISOTUVEDDL-UHFFFAOYSA-N 397.382 3.135 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(C(=O)O)c1 587882553 FTWXWXPYDMRVNO-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF COc1c(C(=O)/C(=N/Nc2ccc(C(=O)O)cc2)C(C)=O)c(O)cc2occc12 17257024 OYLAIYUAOKLGQO-OQKWZONESA-N 396.355 3.085 30 1 GGEF COc1cccc(/C=C/c2[nH]c(=S)nc(O)c2C#N)c1OC(C)(C)C(=O)O 1857586914 FKICEOYGRQBDCT-BQYQJAHWSA-N 387.417 3.137 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@@H]12 2356481198 HWDPMGWYCSSUGU-VVPBIQLBSA-N 392.492 3.082 30 1 GGEF C=C(C)C(=O)Nc1cc(C#N)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 218986763 JOFXXRVSABDSHL-UHFFFAOYSA-N 375.388 3.188 30 1 GGEF C[C@@H]1NC(c2ccnc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 45506322 QAVVXTWZLRCUOV-ZSEKCTLFSA-N 375.382 3.309 30 1 GGEF Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(Br)ccc2O)c(O)c1 49068409 FRHMGBFHANTLNF-HMASQMOLSA-N 391.265 3.406 30 1 GGEF O=C(/C=C/c1ccc(/C=C(/C(=O)NN2CCCC2)c2ccc(F)cc2)cc1)NO 141856850 IMYHYCVJQYVAFT-NIYSLLANSA-N 395.434 3.012 30 1 GGEF COc1cc(F)ccc1-c1ccccc1/C=N/NCCN1CCC[C@H](C(=O)O)C1 95598144 KPOKBMCIFRIDRL-YSGZUTGPSA-N 399.466 3.221 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@@]3(C)[C@H](OC(=O)/C(C)=C/C)[C@H]12 238742972 PSKVGMBQJICKNV-JGAKJYCFSA-N 388.460 3.414 30 1 GGEF Cc1csc([C@](O)(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)C(F)(F)F)n1 587092745 AMOHLEWVKSXWDY-CYBMUJFWSA-N 387.774 3.241 30 1 GGEF COC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887191 DTCSWRCNBZILHT-UHFFFAOYSA-N 392.242 3.277 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)cn1 587889708 UVUKWORLXUOSJE-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF O=C1Oc2ccccc2[C@@]2(c3ccsc3CCN2Cc2ccco2)[C@@H]1[N+](=O)[O-] 962714108 QOJLWNMBIVXMQM-UYAOXDASSA-N 396.424 3.207 30 1 GGEF C=CCc1c(-c2ccccc2)n(C2=NNC(=S)N[C@@H]2N)c2ccc(F)cc12 169346622 POJBOOLBNFINOV-SFHVURJKSA-N 379.464 3.100 30 1 GGEF COc1ccc([C@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 103175341 AQHCFXLRZRKIPE-GOSISDBHSA-N 387.848 3.279 30 1 GGEF C=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1[C@H]2c1ccc(-c2ccc(F)cc2)cc1 100087824 VCQWIBPPNHWAFO-AERCQKQUSA-N 386.492 3.090 30 1 GGEF C=C(C)[C@H]1Oc2cc(OC)c(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O 2356537527 VNPPJKYMEPSMRI-WOJBJXKFSA-N 388.416 3.329 30 1 GGEF CCc1ncnc(-c2ccc(Cl)c(C(=O)NC)c2)c1C#Cc1ccc(N)nc1 148660996 DUNUKPZUSFAJGJ-UHFFFAOYSA-N 391.862 3.096 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95866806 OSHHDPKESHRUEH-YTFSRNRJSA-N 388.442 3.204 30 1 GGEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255287278 ZLGGXAQFLUDHSB-UZXBVNGWSA-N 398.499 3.341 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@H]1C#N 587476570 PZTQKJHYVRWSOF-ASSNKEHSSA-N 386.448 3.439 30 1 GGEF N#Cc1cc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587265869 SBZGFKHUPOVSCH-NSHDSACASA-N 391.309 3.310 30 1 GGEF C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1Nc1cc(O)ccc12 2356486788 DOQZQYIDQPDFDY-ZEYPLWLESA-N 389.455 3.461 30 1 GGEF C=C(CC)C(=O)c1ccc(OCC(=O)OCCOCCO)c(Cl)c1Cl 28463285 VRQUWNJFCWXBFT-UHFFFAOYSA-N 391.247 3.073 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]2[C@@]1(C)OC(C)=O 2356620888 HTVXGFJKRJQQIP-ILVBKBHOSA-N 394.508 3.353 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)C(=O)NCC2 587898455 ISHSCRISNIYFPH-UHFFFAOYSA-N 393.295 3.051 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCC3)n2)cc1 113233612 DWYAAFOKFUBCQN-QGZVFWFLSA-N 376.504 3.322 30 1 GGEF Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\O)NC(C)C 28710452 HQLBEBXHZPENNE-UHFFFAOYSA-N 393.421 3.296 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21 95878264 DQLIPAPDGMBRBC-FRGLQRNOSA-N 378.447 3.312 30 1 GGEF Cc1cc(NC(=O)c2ccc(C#N)cc2)ccc1NS(=O)(=O)C(F)(F)F 1857594842 TVEMNXIDMJHFBK-UHFFFAOYSA-N 383.351 3.381 30 1 GGEF O=C1Nc2ccc(C(=O)Nc3cccnc3)cc2/C1=C1/Nc2ccccc2C1=O 100105336 DBWUCPIIJVVDAG-HNENSFHCSA-N 382.379 3.306 30 1 GGEF C=CCCC[C@H](O)C[C@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@@H](CC=CCCO)O2 2356480984 YOCZDEFHAIBEAQ-DRGMGAIOSA-N 382.541 3.474 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@@H]2CC=C(C)[C@H](O)C2)C1=O 2356510962 SIVSBSFQPTVVGC-KHUYAWJKSA-N 398.455 3.447 30 1 GGEF COC1=C(OC)C(=O)c2c(cc3c(ncn3C)c2-c2ccc(OC)cc2)C1=O 96938727 BPQZWCILIAWVSC-UHFFFAOYSA-N 378.384 3.132 30 1 GGEF O=Cc1cc(F)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892393 RMIBSRXGPPTVDC-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1C1CCOCC1 1772597721 GURMECOKUZULQS-UHFFFAOYSA-N 391.431 3.039 30 1 GGEF C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(F)(F)c2ccc(F)cc2F)C1=O 1857594453 TYICNHXGQFQLFG-GOSISDBHSA-N 391.324 3.395 30 1 GGEF C=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 100805855 CQFFQKYBSCXZRX-FPCVCCKLSA-N 397.256 3.485 30 1 GGEF C=CC[C@]12C[C@]34OCOC3=CC(=O)[C@@]41[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356420546 FQBJZTADXLWGBG-DVYCCXHJSA-N 382.412 3.320 30 1 GGEF CO/N=C1/C=C/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 139871367 NAFCPJAGNZDFOZ-KSUYMVDSSA-N 393.823 3.125 30 1 GGEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3ccc(O)cc3)[C@@H]2CC1 40934003 KJGCXABWIPKWFF-HUHALWPVSA-N 385.504 3.360 30 1 GGEF C#CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767095 IAKPHCRMDVGEBO-MPBGBICISA-N 399.263 3.346 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccncc2)c1 587885907 WRMSQHBOCRMWKB-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1 14949220 PHMSPIZKLQNZQG-UHFFFAOYSA-N 398.470 3.247 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@H](/C=C(\C)C2=O)C1(C)C 101909364 WOQBUFGEWLXSNN-AHUQOVQWSA-N 376.493 3.044 30 1 GGEF C=C(C)[C@@H](CO)Oc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1 2356483333 YTXVFIPADGACSH-GOSISDBHSA-N 398.411 3.499 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nnc(C)n2c1 587891351 ZWYIUBLVAXSLAL-UHFFFAOYSA-N 387.270 3.363 30 1 GGEF CC(C)CC(=O)c1ccc2c(c1)[C@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2 169685138 KKKIPUHVQOUJTL-CBVHTYNASA-N 399.472 3.001 30 1 GGEF CN1C(=O)N(c2ccccc2)[C@@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@H]21 1857757350 SNMUXPCNIPMPFA-XYVUXPBQSA-N 377.473 3.100 30 1 GGEF CC[C@]12CCCN3CC[C@]4(c5ccccc5N(OC(C)=O)[C@@H]4[C@H](C(=O)OC)C1)[C@@H]32 2356447264 OFMSIOISDQGMNQ-FFROMMOVSA-N 398.503 3.049 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(C)C)[C@@H]12 2356435772 OPPJRRHVTZBWTQ-FCGDIQPGSA-N 376.449 3.270 30 1 GGEF CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](O)[C@@H]1C(C)=CC=C[C@H](C)C=CCC(C)C 2356729062 DPOPAXHJZJBKAU-GFACEEGYSA-N 376.493 3.138 30 1 GGEF N#Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)C3CC3)cc2F)cnc1N 224736598 DQRPTBDUPMAGMN-UHFFFAOYSA-N 394.431 3.340 30 1 GGEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587888929 DOIGEFSFXRMJPR-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF Cn1nnc2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587876379 DHTCUCIEEFTYOL-UHFFFAOYSA-N 387.270 3.180 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCO)cc1 587885640 AMWDEFGTLJNUGT-UHFFFAOYSA-N 378.255 3.075 30 1 GGEF CCO/C=C(/C(=O)C(F)(F)F)[C@]1(C(F)(F)F)NCCc2c(C)ccnc21 963070118 FDESGXDIVAWZCL-MSKHEQNASA-N 382.304 3.345 30 1 GGEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)Nc3cccc4ccccc34)[C@H]12 169364479 NNWHNJLTGPYXGK-FTEFRGGVSA-N 398.418 3.097 30 1 GGEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)o2)c1 100446237 LPQPFPGAFHYYBZ-LYHOESIGSA-N 385.416 3.055 30 3 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@@H]12 2356382124 NIDWPWZFCXNRLD-WDMRIIIPSA-N 390.476 3.494 30 1 GGEF CNCCOc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O 85597128 VUEZVKOVBBJXPR-GQCTYLIASA-N 399.487 3.395 30 1 GGEF biogenic,in-vitro C=CCC1=C[C@]2(OC)C(=O)[C@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 45316217 FLIHMBQDBZWUAD-AAGXAIDPSA-N 386.444 3.101 30 1 GGEF N#Cc1ccc(Nc2nccc(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1 299856985 DKYYWUKOAVZMMK-UHFFFAOYSA-N 390.359 3.018 30 1 GGEF C=CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890756 UHEONHAAYAPIJK-UHFFFAOYSA-N 391.254 3.213 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC[C@@H]2CO2)c1 587882243 QOSXNSNIGTZVKT-GOSISDBHSA-N 390.266 3.481 30 1 GGEF O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cccc(Cl)c3n2)c1)NO 1772602066 BBKDCNJOQVPHKN-VQHVLOKHSA-N 388.832 3.240 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@H]3CCNC3)cc2)cc1 113411625 BECYURGHQXMVCO-AVRDEDQJSA-N 376.500 3.142 30 1 GGEF COc1ccccc1-c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)C2CCC2)[C@H]1CO 95667335 QTSZKQFQUHEWSD-RZUBCFFCSA-N 376.456 3.341 30 1 GGEF C[C@]12C(=CC(=O)C[C@@H]1O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 253853866 QSSKWSLARRHYAM-JXRRXTNKSA-N 382.500 3.277 30 1 GGEF C#CCOc1ccc(-c2nc3cc(S(=O)(=O)NCCCC)ccc3[nH]2)cc1 587564041 NJEXMXCCTHLRCJ-UHFFFAOYSA-N 383.473 3.320 30 1 GGEF C=CCCn1cc(-c2ccc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857565013 IPJBCIJCPIYZEC-UHFFFAOYSA-N 391.471 3.354 30 1 GGEF CC=C(C)C(=O)NC[C@@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 2356432707 JVXRZQHXFSTRRG-LJQANCHMSA-N 387.439 3.460 30 1 GGEF C[C@](O)(CSc1cccnc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28086782 IEMLHUVFBKHLTL-INIZCTEOSA-N 381.379 3.454 30 1 GGEF Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1 28646572 OWEXMEXQPHQESZ-UHFFFAOYSA-N 391.862 3.011 30 1 GGEF O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc2ccccc2c1 72101691 XIXJNNPCTNFSCW-UHFFFAOYSA-N 392.459 3.085 30 1 GGEF N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1 71296118 YWTAKDXVVAFCSC-UHFFFAOYSA-N 398.514 3.264 30 1 GGEF O/N=C1/C[C@@]2(N3CCOCC3)[C@H]3CC/C(=N\O)[C@@H]2C[C@@]1(Cc1ccccc1)C3 195514522 QNEAMANBFQKGEZ-QTPVWPSPSA-N 383.492 3.171 30 1 GGEF N=c1[nH]c2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc-2c(Cl)[nH]1 587090267 OLBQAWWQYDYFDC-UHFFFAOYSA-N 387.593 3.295 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428790 QXLSONMBSNFLNI-YVHKJVDXSA-N 377.396 3.041 30 1 GGEF COC(=O)CCS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587917460 KGWJJYYZEQLMTP-UHFFFAOYSA-N 392.860 3.085 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/OCCN)CC[C@]12O 3944491 FHRFLDXBGQKLCM-BUFBARBPSA-N 378.557 3.082 30 1 GGEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@@H]2C3=O)OCO5)O1 59729282 GMPWOFIFBQYNHH-YSGRDPCXSA-N 378.380 3.415 30 1 GGEF C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OCOC)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3 102950981 LNQMYAWOOWNRCF-UHCOOQJHSA-N 392.492 3.123 30 1 GGEF Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2o1 28646599 KLLNLSPMXXNKJB-UHFFFAOYSA-N 397.438 3.103 30 1 GGEF CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C1N 114107923 RGDDXRTUMSIBKJ-OAQYLSRUSA-N 379.439 3.469 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356604630 BPUOQMDWUJDQGF-MVTPHRBASA-N 398.499 3.343 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)C[C@H](C)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356760719 HSUUFYRWOHLUQZ-UNRCUKIWSA-N 376.449 3.080 30 1 GGEF CN(C)c1cccc2c(S(=O)(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cccc12 29043212 DSGYLTUOQVLKCL-DEDYPNTBSA-N 398.444 3.126 30 1 GGEF C=C1CCC[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)[C@H](OC(C)=O)C[C@@]4(C)C[C@@]12O 2356798230 OZYPAMRZFQWDEE-VMQUQCCTSA-N 376.493 3.332 30 1 GGEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587878635 NJXXOOGKLKLGFV-UHFFFAOYSA-N 388.210 3.484 30 1 GGEF C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)cc2)n1 1857563479 ZGMXUTNNXVERIY-UHFFFAOYSA-N 399.892 3.069 30 1 GGEF CO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041253 BIGLUOGTKFYENL-LUOAPIJWSA-N 399.454 3.434 30 1 GGEF O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1cccc(I)c1)O2 96916797 BXDYYRNLOHCNLY-UONOGXRCSA-N 388.588 3.337 30 1 GGEF CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587881364 VZWKKCMMPKREQR-UHFFFAOYSA-N 376.287 3.352 30 1 GGEF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587194666 XLTAJRPEKMYAGX-JTQLQIEISA-N 378.864 3.000 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(-n2ccnc2)c1 587885076 VFESFAGFGGKKBO-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)n2c1 1772602334 YNXUQGHIKVMXOA-UHFFFAOYSA-N 383.814 3.413 30 1 GGEF CC(=CCc1cc(C(=O)O)cc(CC[C@H](C)C(=O)C=CC(C)(C)O)c1O)CO 2356399107 MQIPJISWCOTCGQ-HNNXBMFYSA-N 390.476 3.036 30 1 GGEF CC1=N/C(=C/c2ccccc2F)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103187949 LBLQZXYMQILSDJ-JGYDOUFFSA-N 395.463 3.189 30 1 GGEF CC1(C)CC(=O)C(S(=O)(=O)NCc2ccccc2)=C(NCc2ccccc2)C1 103187233 IKCHDUCWNVEFDT-UHFFFAOYSA-N 398.528 3.497 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=CC(=CC(C)=O)N4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356583939 NMHIDUZCVVWJOI-IZFXNUPESA-N 390.483 3.179 30 1 GGEF C=C(C)[C@@H](CCC1=C[C@H](CC(C)=O)OC1=O)Cc1oc(C=O)cc1C(=O)OC 2356794470 HXBPGMSZYJJGNZ-HOCLYGCPSA-N 388.416 3.225 30 1 GGEF N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224555533 JZCQHTFAPWKLNA-UHFFFAOYSA-N 377.383 3.169 30 1 GGEF C[C@@](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)(C(=O)NO)S(C)(=O)=O 145284944 NEYIEJYRKVDVFP-HXUWFJFHSA-N 386.473 3.076 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)ccc([N+](=O)[O-])c1O 587877260 BDABAQVMZVQXOM-UHFFFAOYSA-N 395.198 3.023 30 1 GGEF COC(=O)c1ncc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896316 QDDGSNAUXWPIGI-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587229491 HDYZAEOYXDGQIM-UHFFFAOYSA-N 396.410 3.440 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(=C)[C@H]1CC[C@@](C)(CC[C@H]2OC(C)=O)O1 2356551088 PWDPVXSFDHMCGJ-QFJIJFTOSA-N 392.492 3.225 30 1 GGEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356868022 PZEIRMABYGRNGV-PCCBWWKXSA-N 381.544 3.452 30 1 GGEF Cn1cncc1CCNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1 34554613 RIMQLZSCJYYTPV-CQSZACIVSA-N 375.461 3.130 30 1 GGEF COc1cc2c3c(c1)O[C@@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433474 QVBRIQKHMKTJBK-QOKQMOMRSA-N 389.448 3.074 30 1 GGEF COc1ccc(Cl)cc1C#CC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12 587913016 UBSXXFABVRRHJG-SVGFKBNWSA-N 375.812 3.200 30 1 GGEF C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 13580979 PBDLETFMTMGDKP-KRWDZBQOSA-N 382.313 3.485 30 1 GGEF COc1ccc(C(=O)NO)cc1OCc1noc(-c2cccc(Cl)c2)n1 1857570845 VGMMCWHMDQYMOS-UHFFFAOYSA-N 375.768 3.097 30 1 GGEF COc1ccc(F)cc1-c1ccccc1/C=N/OCCN1CC[C@H](C(=O)O)C1 1857610378 XMFNCDJCVYJGCW-OHHQFBAHSA-N 386.423 3.258 30 1 GGEF N#Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)cc1 1857635707 VNOIISWSHOWBRB-HNNXBMFYSA-N 399.255 3.359 30 1 GGEF C[C@@](O)(C[S@@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017390 CGVXZIKBTNOKCZ-CRYYWNKWSA-N 396.390 3.074 30 1 GGEF O=C1/C(=N\O)c2ccc(C(F)(F)F)cc2N1Cc1cc(F)cc2c1OCOC2 42989756 PLUWSSWFPDEZMD-HAHDFKILSA-N 396.296 3.436 30 1 GGEF CNC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894037 PTJYUCUIXACGAP-UHFFFAOYSA-N 393.245 3.203 30 1 GGEF C[C@H](NC(=O)[C@H](CC(=O)[C@@H](C)S)Cc1ccc(-c2ccccc2)cc1)C(=O)O 1772642966 RTNYNKKYGNTNNV-KHYOSLBOSA-N 399.512 3.379 30 1 GGEF N#Cc1ncc(F)c(N(CCOc2ccccc2)Cc2ccc3c(c2)OCO3)n1 1772635832 YQNBIFUKFDRBSV-UHFFFAOYSA-N 392.390 3.302 30 1 GGEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@H](O)[C@H]12 2356416071 HQARFHQMWNQSHT-NCYKPQTJSA-N 376.493 3.439 30 1 GGEF CCO[P@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)NO 28090011 DWFUVVZGNJNHKO-XHCCPWGMSA-N 388.404 3.391 30 1 GGEF COc1c(O)cc(/C=C/C(=O)c2ccc(O)cc2O)cc1C1=C(C)COC1=O 238785306 BQEPWFXDUDTZOM-ZZXKWVIFSA-N 382.368 3.038 30 1 GGEF Cc1nn(CCC#N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879188 LTWSDUZIKZYMIG-UHFFFAOYSA-N 389.286 3.431 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385566 DMTPIRIOFCTIFI-JTSKRJEESA-N 378.428 3.449 30 1 GGEF O=C1C=C/C(=C/Nn2c(-c3ccccc3)n[nH]c2=S)C=C1Br 13126104 PITHFKXGQWADGP-KTKRTIGZSA-N 375.251 3.453 30 3 GGEF CC(=O)c1ccc2c(c1)[C@@H](/N=C(\NC#N)Nc1ccccc1)[C@H](O)C(C)(C)O2 13741489 YMAVQBVUUHDIJC-MOPGFXCFSA-N 378.432 3.001 30 1 GGEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050040 HFJAVCPWJSWAEM-FUHWJXTLSA-N 398.806 3.370 30 1 GGEF CC(C)(C)c1ccc(CN(O)C(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1 28458613 CVIUWFPYBLVFIM-UHFFFAOYSA-N 390.505 3.316 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)C[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356760717 HSUUFYRWOHLUQZ-LIOOLXTKSA-N 376.449 3.080 30 1 GGEF CCOC(=O)[C@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73242370 KUEKZBXCINTDCU-MRXNPFEDSA-N 381.819 3.268 30 1 GGEF COc1ccccc1[C@@H](C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N 82065420 KPOAOVJUBKKZJV-LPHOPBHVSA-N 395.459 3.124 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)NC(C)C)CCCCN3[C@H]2CO)cc1 95873514 PGRCEALDLIVZEQ-XPWALMASSA-N 397.563 3.037 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@@H](OC(C)=O)[C@@]1(C)CC[C@@H]2O1 238746970 SBHQTFJDBYTNNZ-BDTXQGIKSA-N 392.492 3.465 30 1 GGEF O=C(NO)c1ccc(N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1 299864493 RMJVKZFRLDEYOS-HNNXBMFYSA-N 380.231 3.330 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C(=O)OCc3ccccc3)C[C@H]1C#N)O2 587393223 GTCHOHHYOOQUCH-OPAMFIHVSA-N 391.427 3.073 30 1 GGEF Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587888937 DUQFAJGQWXMXBV-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N\CCc1cccnc1 15935435 HLUFKXYNJJNRAK-FQEVSTJZSA-N 378.476 3.094 30 3 GGEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1 169367898 CGUZQJIBCFQKJK-UEEXATQZSA-N 384.900 3.292 30 1 GGEF COc1c2c(c(O)c3c(OC)c(C)ccc13)C(=O)C1=CC[C@@](C)(O)C[C@H]1[C@H]2O 38896465 DLWWLZQHBLQMBR-FIRDEBMASA-N 384.428 3.188 30 1 GGEF C[C@H](O)[C@H](CC#CCCCC(=O)O)CCC[C@H](O)COc1ccc(F)cc1 216662025 KPKAVUQNMDPCES-SCTDSRPQSA-N 380.456 3.381 30 1 GGEF CC(C)C1=CC[C@H](CN2C(=O)c3ccccc3S2(=O)=O)[C@@]12C=CC(=O)CC2 653796707 WVMMLQWXDKSHIG-VFNWGFHPSA-N 385.485 3.339 30 1 GGEF N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CNC(=O)c1cc3ccccc3[nH]1)CC2 1772597642 ZCBXYIZYCUOYFO-FPOVZHCZSA-N 384.483 3.464 30 1 GGEF C[C@@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)N(C)C 113412326 AVAHMYWAKZZMQT-INIZCTEOSA-N 378.476 3.010 30 1 GGEF Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C#N)cc3)co2)n1 95580158 DMHSYFVBDUAXLD-UHFFFAOYSA-N 379.397 3.121 30 3 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587402120 YPVPMEBDMJFYRG-ASSNKEHSSA-N 383.448 3.204 30 1 GGEF C[C@@H]1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O 1857563155 ORXZYLUNARJXOL-IBGZPJMESA-N 389.499 3.387 30 1 GGEF COc1ccc([C@@H](Oc2ccc(C#N)cc2)[C@H](C)NC(=O)C(C)(F)F)cn1 1857647641 KNEHMHCZUXBZLW-SJCJKPOMSA-N 375.375 3.242 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@H]2O[C@H]2CC1 2356333763 WEANQMQJACYEMJ-WKRCXCSHSA-N 378.465 3.100 30 1 GGEF CCOC(=O)/C=C/c1c(C)nc2n(c1=O)[C@@H](C)CC/C2=N\Nc1ccccc1 28257720 LZKJZMXHJVQPKE-GYUFHTNHSA-N 380.448 3.299 30 1 GGEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 103993784 CKZVGPRIRMJPOL-SBOLGIJOSA-N 399.443 3.471 30 1 GGEF N#Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 84652400 UWYGZZFQJXFQQF-UHFFFAOYSA-N 390.428 3.070 30 1 GGEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(C#N)s2)cc1)C(=O)NCC#N 82065270 LCIXPOYCWPHUPD-KRWDZBQOSA-N 380.473 3.071 30 1 GGEF Cc1nc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880969 DISAYLXNJCVBDP-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cn2cc(CO)nc2c(Br)n1 587912618 LUHRHYISEDWGKZ-UHFFFAOYSA-N 392.640 3.046 30 1 GGEF O=C1/C(=C/c2ccc(O)c(O)c2)CN(C2CC2)C/C1=C\c1ccc(O)c(O)c1 1857771001 RRONRELGFIHQNU-BGPOSVGRSA-N 379.412 3.023 30 1 GGEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(C)=O 2356441753 DAQJZMZCFFUHCO-ZLGIVVLRSA-N 390.476 3.455 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@@H]12 2356661741 NGWQDKKTVTWATK-NCXUSEDFSA-N 390.432 3.076 30 1 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@H]1O 40866230 YRPPVUYTLWMKBK-INJMPRLESA-N 378.509 3.100 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95896143 YNIGVYRTJSNRIP-RZUBCFFCSA-N 376.456 3.341 30 1 GGEF N#CC1(c2ccc(-c3ccc4c(c3)SC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 299869015 SYXYPACNTDHSTN-HOTGVXAUSA-N 379.441 3.096 30 1 GGEF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587268234 YCIJHJMIIWOLEM-QMMMGPOBSA-N 375.186 3.220 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1 587905943 NPLMUEXFXKXPGS-SFHVURJKSA-N 383.831 3.324 30 1 GGEF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)C(F)(F)C1 587131866 DZIDDMPYPHVJTH-QMMMGPOBSA-N 383.786 3.453 30 1 GGEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)CO)[C@@H]2[C@@H](OC(C)=O)C[C@@]1(O)C3 2356331067 VAXDNENIVKCKGW-LRHKBDGESA-N 390.520 3.029 30 1 GGEF C#CCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1 22924450 WMPBOLSQXBJOKQ-DEOSSOPVSA-N 389.543 3.007 30 1 GGEF CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(C#N)c2)c1 29044776 JPNWTWIZJFXVAS-LUOAPIJWSA-N 398.430 3.052 30 1 GGEF COC1=C[C@H](C(=O)NCc2ccccn2)[C@@]2(C)Cc3ccccc3[C@@H]2CC1=O 66136295 LYHORZLOYXEBLX-YYDVJCTNSA-N 376.456 3.163 30 1 GGEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=C[C@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 2356714541 AQQYZHDRTDSOER-NITZCXFCSA-N 378.509 3.421 30 1 GGEF N#CCCN(CCC#N)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772648970 FGAPZHJAHSVFBN-WKILWMFISA-N 376.468 3.009 30 1 GGEF CC1=N/C(=C/c2ccccc2C)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103188094 XBIJTOURBAZPDE-KTYVIOSCSA-N 391.500 3.358 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCOCC1 95667541 NSGKBVMQVRWKBX-FSSWDIPSSA-N 394.446 3.098 30 1 GGEF C[C@@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 254194356 XMFOZWPYGNDNKK-TWTBIFKISA-N 398.499 3.341 30 1 GGEF CCOC(=O)CC[C@@]1(c2ccc(C#N)cc2)c2ccsc2CCN1C(N)=O 962697236 FZMRTUGFAPBOJS-HXUWFJFHSA-N 383.473 3.143 30 1 GGEF CC1=CC[C@@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CNC1=O)[C@H]2C 100303280 WWRZQUIPJGHZFD-MOSYNERXSA-N 387.476 3.122 30 1 GGEF in-vitro CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@H]1O[C@@]2(C)O[C@@H](CC=C2C)[C@@H]1C 2356645590 WWRZQUIPJGHZFD-CCHXNVSMSA-N 387.476 3.122 30 1 GGEF C[C@@](CCc1ccc(Sc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 73295700 CWUXMNDZRICHTN-GOSISDBHSA-N 379.503 3.079 30 1 GGEF CCCCC(=O)OCc1ccc([C@@]2(COC(C)=O)CO2)c(OC(=O)C(C)C)c1 238733195 VZWZCSQJKGQEDQ-OAQYLSRUSA-N 392.448 3.270 30 1 GGEF C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1 1772628929 OSVUXZDRPXMCOG-LLVKDONJSA-N 390.421 3.016 30 1 GGEF N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 1772586930 NAHYDLCBWFSEJF-UHFFFAOYSA-N 381.443 3.014 30 1 GGEF C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1 13656558 QEAHGRLXCGLYAP-HYFFOGBASA-N 399.512 3.400 30 3 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/OCCCN)CC[C@]12O 13808984 CKPNOQUCOCLXEJ-BLRJPLCCSA-N 392.584 3.472 30 1 GGEF C[C@]1(C(=O)NCCC#N)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61927597 SPUUYJLBXXGZKL-HSZRJFAPSA-N 375.472 3.229 30 3 GGEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(=C)CC[C@H]3OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356673236 KEZSKLRXKBNYBG-AHMLEJMPSA-N 388.460 3.270 30 1 GGEF CCC1=CC[C@@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 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30 1 GGEF COC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880097 QDUUMFXJKSBGOH-UHFFFAOYSA-N 376.239 3.490 30 1 GGEF COc1cccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)c1 59277379 CRDAWGWEVDUYPL-UKRUMFJESA-N 378.428 3.033 30 1 GGEF C[C@@H](O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1 29407469 SMAOMULRWRKCDR-CYBMUJFWSA-N 386.469 3.390 30 1 GGEF C=C1[C@@H]2[C@H](OC)[C@](C(=O)CCc3cccc(CCCO)c3)(C[C@H]2CO)C1(C)C 2356565557 CNYVQGODTCVLML-NRTAZHGZSA-N 386.532 3.339 30 1 GGEF CC[C@H](C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1 2356581008 HKVYPGSRVJADQC-QTLPULKOSA-N 398.455 3.094 30 1 GGEF C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@@]1(O)[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1C[C@H]2O 2356658167 IOESFCJFZOAUMQ-HYUOFNBHSA-N 398.499 3.341 30 1 GGEF CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OCO)c1 85630776 UYFWXBWBKRELPM-XAVKZTDYSA-N 377.481 3.068 30 1 GGEF biogenic,in-vitro C/C=C(/C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@]1(COC(C)=O)CO1 238762594 YRRJFKMEPWJMEN-XLPSYMGOSA-N 390.432 3.046 30 1 GGEF CC(=O)OC/C=C(\CO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1O[C@@]12C 238773861 KSFPKPWLSKMJRE-KSXWKRIHSA-N 380.525 3.229 30 1 GGEF Cc1nn(CCC#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885806 UCEOGLRNGMGKQY-UHFFFAOYSA-N 375.259 3.122 30 1 GGEF Cc1ccc([C@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 13816099 KOBGFFQPCHDLPG-FQEVSTJZSA-N 376.508 3.172 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@H](O)CC=C(C)C)C1=O 6067116 HVPDKSONVUABMQ-ZNVLZIIHSA-N 386.444 3.447 30 1 GGEF in-vitro COC1=C[C@H](C(=O)NCc2ccccn2)[C@]2(C)Cc3ccccc3[C@@H]2CC1=O 66136294 LYHORZLOYXEBLX-YCRNBWNJSA-N 376.456 3.163 30 1 GGEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)CC)CC[C@]2(C)C[C@H]1OC(C)=O 2356505376 CJFLOEYIQWKUBV-NWUWZPLHSA-N 378.465 3.496 30 1 GGEF C[C@](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)(C(=O)NO)S(C)(=O)=O 473214421 NEYIEJYRKVDVFP-FQEVSTJZSA-N 386.473 3.076 30 1 GGEF COc1ccc(NC(=O)COc2ccnc(Nc3ccc(C#N)cc3)n2)cc1 299855933 CBFLEACTOLVXEM-UHFFFAOYSA-N 375.388 3.118 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)O2 587397226 YGPJURHBKNXWFB-QKKBWIMNSA-N 385.464 3.452 30 1 GGEF O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCC[C@@H]32)cc1 1772574981 AMHMTADRKQMPBW-FQEVSTJZSA-N 389.455 3.418 30 1 GGEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)c([N+](=O)[O-])c1OC 169688845 LTYGIJKYBFACKN-OAHLLOKOSA-N 398.395 3.444 30 1 GGEF C#CCOc1cc([C@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)ccc1OC 101895541 RMXLOZBISNPHAP-HXUWFJFHSA-N 391.379 3.454 30 1 GGEF C/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCC[C@@H]2C1 1911583849 GOAAJYHWLDKFKM-HJQVIKLGSA-N 383.423 3.160 30 1 GGEF N#Cc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893474 VGRRGIFMNPPBMG-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF C=CCNC(=S)N/N=C/c1cc2c(cc1O)OCC(c1ccc(O)cc1)=C2 1772615976 JEIBJDXBBUYTAI-SSDVNMTOSA-N 381.457 3.015 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](/C=N/OCCN)CC[C@]12O 27214968 FHRFLDXBGQKLCM-VOWSBOEESA-N 378.557 3.082 30 1 GGEF CN(C)CCNC(=O)c1cccc2nc3ccc4c(NCC#N)cccc4c3nc12 27854189 WVAIBSCPDIUYOG-UHFFFAOYSA-N 398.470 3.163 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1ccncc1 95872006 AAJOACRDBODUSW-WPFOTENUSA-N 383.451 3.170 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCCC2)nc1 587887318 KCFFXRQXNBXPGG-UHFFFAOYSA-N 389.286 3.094 30 1 GGEF C[C@@H]1CC/C(=N\Nc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 101171235 MFGXELBBSOGAKT-VYWIYRJKSA-N 381.219 3.419 30 1 GGEF O=C1C[C@H](SCCO)[C@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1 27986087 ZNBFRJCLZIRIND-ZPFBEIOYSA-N 378.493 3.310 30 1 GGEF C[C@@H](C#Cc1ccsc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656046 IQCGSVRSPVJKMH-JTQLQIEISA-N 397.843 3.271 30 1 GGEF CC=C(C)C(=O)O[C@H](CCC(C)(C)O)c1cc(O)c2c(c1O)C(=O)C=CC2=O 2356461378 DVLUPVYLLRLAMD-MRXNPFEDSA-N 388.416 3.135 30 1 GGEF C=C1C=C[C@H]([C@H](C)CCC)OC(=O)[C@H](C)[C@H](O)[C@@H]2O[C@@H]2[C@H](C)C[C@H]2O[C@H]2C1 2356800952 RGTLDDPSOUAZHT-YNHJZOENSA-N 378.509 3.409 30 1 GGEF C/N=C(/NC)SCc1nc2ccccc2c(=O)n1-c1cc([N+](=O)[O-])ccc1C 33828677 YNXYWHAXQTYEBY-UHFFFAOYSA-N 397.460 3.041 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(F)cnc2[nH]1 587089502 SOATWNZKRSZJBY-UHFFFAOYSA-N 381.154 3.179 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1[C@H](C)O 587889389 ZAKLVLGCAUCYBM-ZDUSSCGKSA-N 377.271 3.461 30 1 GGEF N#C[C@@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715978 PVJTVOVWNJIFRK-WBVHZDCISA-N 382.288 3.350 30 1 GGEF COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c(O)c1C 1857557435 HZYIXHJGPMSMAU-BQYQJAHWSA-N 382.460 3.024 30 1 GGEF Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1 100811451 RXACNOPCOXTCRT-KBPBESRZSA-N 377.897 3.287 30 1 GGEF CC[C@H](C)[C@H](C[C@@H](S)[C@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 29549664 IHTWVOPNLZPQFP-AQQQZIQISA-N 394.581 3.302 30 1 GGEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O 34802727 QDWSVWMOWVHELW-LBPRGKRZSA-N 384.461 3.058 30 1 GGEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2cccc(Br)c2C1=O 653848978 QPWNOSITQGGYFW-OWBHPGMISA-N 386.161 3.329 30 1 GGEF CCCCCCCc1[nH]c2c(C(=O)O)cccc2c1C(=O)N[C@H]1CCOC1=O 587638158 MMEFVACLKFQRBO-INIZCTEOSA-N 386.448 3.424 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cn[nH]c2c1 587888041 BOBQQVQGKPKYHB-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)c(C)c1 587902392 TVXGGAKWDMDTOE-GOSISDBHSA-N 382.847 3.274 30 1 GGEF C#CCN[C@@H]1CCc2c(OCCc3cc(NC(=O)CO)ccc3Cl)cccc21 1857618432 DBJIOEZSGAIEKY-HXUWFJFHSA-N 398.890 3.102 30 1 GGEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(F)c([N+](=O)[O-])c1 45318075 HMKIICIVRKQVLD-IBGZPJMESA-N 382.347 3.500 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O 473171805 VYCOFVNCONTKAD-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(=O)n(C(C)C)c2s1 103263661 XATCLTUMHJWJDN-UHFFFAOYSA-N 382.449 3.114 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O 103002958 UTVMTZSDFPYLRX-BKUYFWCQSA-N 389.407 3.197 30 1 GGEF in-vivo COc1ccc(OC)c(NC2=CC(=O)c3cnc4cccc(O)c4c3C2=O)c1 101894825 JHHBZHWMRSMOJJ-UHFFFAOYSA-N 376.368 3.333 30 1 GGEF CC(=O)O[C@@H]1CC(=O)[C@H]([C@@H]2[C@H](C(C)=CCC=C(C)C)C[C@H](O)[C@@H]2C=O)[C@@H]1C 2356609601 HJHGIJNGBVVBMA-AFOQMHGPSA-N 376.493 3.258 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](CCC[C@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356751122 JNHPBAOKJPVXPD-OXMIBSBGSA-N 398.496 3.397 30 1 GGEF C[N+](C)(C)[C@H](CCOc1ccc(Br)cc1Br)C(=O)O 95558902 WSYAJSUDDFHTBT-LLVKDONJSA-O 396.099 3.140 30 1 GGEF N#Cc1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598853 YNXLSUJDPKIMBQ-XMSQKQJNSA-N 384.347 3.073 30 1 GGEF C[C@H](CN)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886224 LXRQFRGNCSHMPH-CQSZACIVSA-N 391.298 3.430 30 1 GGEF O=CCc1ccc(C[C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962999286 VJUUGDZJKFGGDQ-HOTGVXAUSA-N 379.790 3.242 30 1 GGEF CCOC(=O)c1cc([C@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)/C=C(/C)N)[nH]1 5543820 XGXCNPTUDNINHQ-OIZKETEYSA-N 391.537 3.399 30 1 GGEF CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1 1857760261 NXVTZWGZZGMQMN-UHFFFAOYSA-N 391.406 3.221 30 1 GGEF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCC#N 4207545 LBSBRAVMPRKCGZ-IEBWSBKVSA-N 383.835 3.470 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(=C)[C@H]1CC[C@@](C)(CC[C@@H]2OC(C)=O)O1 2356551090 PWDPVXSFDHMCGJ-YBHNGBFFSA-N 392.492 3.225 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=CC(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356737842 JMTHLUHBEVAPSO-RFAJLIJZSA-N 398.499 3.341 30 1 GGEF CC(C)OC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cc(C#N)[nH]c21 45245666 QPDQBBDQBXYDFG-QGZVFWFLSA-N 397.450 3.494 30 1 GGEF C=C(C)[C@H](O)[C@@H](O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 198594463 HHLSDNCZICXJDV-ROUUACIJSA-N 386.400 3.142 30 1 GGEF CCCCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O 653795292 RXEQKQWCMVIJMS-OYLDMMOPSA-N 386.477 3.128 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)CCO2 587887977 GGUSUFKCGOZLCB-UHFFFAOYSA-N 388.250 3.451 30 1 GGEF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cs1 587014576 TUNMEOFCDFDTMJ-UHFFFAOYSA-N 380.433 3.454 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])c1CO 587877612 PYTPWQYYLFQLKX-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)C(=O)NC1=O 28972524 DNBYIRPIGWYFFR-PDGQHHTCSA-N 391.471 3.254 30 1 GGEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 2356441751 DAQJZMZCFFUHCO-NJCLPOECSA-N 390.476 3.455 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(CO)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356527154 XMTJEDUWRNHIIT-AIYVTKCESA-N 390.476 3.003 30 1 GGEF Cc1nnc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)o1 73279157 OEQNGEPOBUWCDW-MRXNPFEDSA-N 391.818 3.445 30 1 GGEF CC(C)(C(=O)O)c1ccc(Nc2nn([C@@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1 221144994 HOMAJRFFAOZJQW-SUMWQHHRSA-N 395.463 3.343 30 1 GGEF COC(=O)c1ccc2c(c1)N=C(c1c[nH]c3cc(C(=O)OC)ccc13)/C2=N/O 299866520 WBOUVHUDKQFYTC-PTGBLXJZSA-N 377.356 3.054 30 1 GGEF COC(=O)c1ncc(Br)nc1C#Cc1cc(Cl)ccc1OC 587910741 QIOKNVPOTFRKCS-UHFFFAOYSA-N 381.613 3.088 30 1 GGEF COc1cc2c(cc1OC)[C@@](C)([C@H]1OC1(C)C)N(C(=O)c1ccccc1N)CC2 963147231 BNECHLWLLNYPNY-GMAHTHKFSA-N 396.487 3.377 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]32C(=O)C=CC(=O)C(=O)CC1 2356744005 UQJRPHZVSNESQX-OLAVPOATSA-N 397.515 3.349 30 1 GGEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CCCC2)no1)NO 38446013 BVHVBQPFFANDCW-OAHLLOKOSA-N 378.473 3.035 30 1 GGEF CNC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(F)cc1 473115885 VDQAJESSQKRGQW-HKWRFOASSA-N 396.285 3.465 30 1 GGEF CS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCO)nn1 473135780 KVQNNNUTTHIKCJ-UHFFFAOYSA-N 389.562 3.080 30 1 GGEF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473168847 LOFSKKXVEAIYRR-SJCJKPOMSA-N 396.896 3.205 30 1 GGEF C=C1C[C@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CCC1=O 58566685 RPKHAXXJGNCVSE-DDPWGDNVSA-N 376.493 3.308 30 1 GGEF CC(=O)O[C@@H]1O[C@H]2C[C@@H]3[C@](C)([C@@H]4C[C@@H]5C=CO[C@@H]5O4)[C@@H](C)CC[C@@]13[C@@]1(CO1)C2 2356601492 XGLCMVKMPXZYOC-ZZRSPODOSA-N 390.476 3.151 30 1 GGEF COc1cc2c3c(c1)O[C@]1([C@H](C#N)CN(C(=O)OC(C)(C)C)C14CC4)[C@@H](C2)C3=O 587445888 YRWQKQDMQUTSIH-QOAZOABKSA-N 396.443 3.104 30 1 GGEF COC(=O)c1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878904 YCTQOQBMJRGJNA-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF Cc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 831242 UFDYZAPZXVKHSJ-HAVVHWLPSA-N 393.834 3.312 30 3 GGEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)Cc3cccnc3)[C@H]2C#N)cc1 95667352 RSINUFHUWWCRHI-JBRSBNLGSA-N 397.478 3.479 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(CO)c1F 587893065 LDTQXNQZCJSHJQ-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF CCOC(=O)c1nc(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1 587908970 NMUHMBCWLQOMMA-UHFFFAOYSA-N 382.803 3.162 30 1 GGEF C=CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCC=C 12477620 REWDFCVZQQTTPA-UHFFFAOYSA-N 393.415 3.077 30 3 GGEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1 72124563 WKVAITJZJBYHQA-KRWDZBQOSA-N 390.896 3.427 30 1 GGEF COc1ccc2c(c1C#CCO)CCC=C2c1cc(OC)c(OC)c(OC)c1 84633887 XCAHMKSEMAFRLX-UHFFFAOYSA-N 380.440 3.443 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(N)(=O)=O)c1 587914118 YWQNHPKHHNYAKV-UHFFFAOYSA-N 389.782 3.415 30 1 GGEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccc(N3CCOCC3)cc1)CC2=O 587474837 KJVWVFOCGHSDJF-QHCPKHFHSA-N 395.455 3.241 30 1 GGEF Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C 1772640658 QZGVQWZHOUQPHG-GCBPPVMSSA-N 392.507 3.360 30 1 GGEF Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O 169689788 WLZMCQIJPWIKSQ-ZMOGYAJESA-N 396.406 3.257 30 1 GGEF N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12 1857656624 MLJKHSWYZHQWGO-UHFFFAOYSA-N 375.432 3.195 30 1 GGEF C=CC[C@H]1C=C[C@@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 8582361 ZNDLMMWGIFFBCM-MZSCDTRLSA-N 399.535 3.494 30 1 GGEF COc1ccc(-c2cc3ccc(OC)c(OC)c3c(=O)n2CCC=O)cc1OC 103278294 LMPJUOWBTOIUOT-UHFFFAOYSA-N 397.427 3.292 30 1 GGEF CO[C@](C)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1 146684330 KUQDIQPCRUIPEJ-JOCHJYFZSA-N 399.491 3.177 30 1 GGEF Cc1ccccc1N(Cc1cn(CC#N)nn1)C1=CC(=O)c2ccccc2C1=O 299828340 UQIBTLCWEPXCIN-UHFFFAOYSA-N 383.411 3.080 30 1 GGEF CNCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587878050 YNRFCFMRPOWJOD-UHFFFAOYSA-N 391.298 3.432 30 1 GGEF N#C[C@H]1C[C@H]1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203846015 FPOXQQCJBCFJPA-MJGOQNOKSA-N 381.439 3.306 30 1 GGEF C[C@@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 103170756 SICDEVVHDDYYDI-HXUWFJFHSA-N 386.499 3.436 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](O)[C@]21C 2356621874 SXRBHYPRWFCQIS-QKJAKYAGSA-N 378.509 3.434 30 1 GGEF CC(=O)OCC=C1CC[C@H](O)[C@](C)(CCC[C@@H](C)C(=O)C=CC(C)(C)O)OC1 2356738585 VZSXVXIRSOUARL-BUVFEPMLSA-N 396.524 3.109 30 1 GGEF CC(C)C[C@H](NC(=O)c1ccccc1CCc1ccccc1)C(=O)NCC#N 82065058 WVOHTHPDMCXRAF-NRFANRHFSA-N 377.488 3.256 30 1 GGEF N#Cc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 145419229 WBBBFKGKUNXOGR-LJQANCHMSA-N 387.443 3.476 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=N)[nH]n1C(C)C 587881025 FQNYDANLEVRKJH-UHFFFAOYSA-N 379.291 3.202 30 1 GGEF CCOC1=C(OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587354019 SURHQCPYEUFCJR-JTSKRJEESA-N 398.386 3.496 30 1 GGEF C=C(C)[C@H]1C[C@H](O)C(C)=CCC[C@@]2(C)O[C@@H]2CCC(COC(C)=O)=C[C@@H]1O 1857626383 YYUGIKUARXIIGN-CDJZJNNCSA-N 378.509 3.458 30 1 GGEF CCN(CC)CCNC(=S)SCC1=C(C)C(=O)c2ccccc2C1=O 1857751115 BXQSVFDXVGHFTC-UHFFFAOYSA-N 376.547 3.332 30 1 GGEF C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 1378521 VMOGDMMVXJPMFD-GOSISDBHSA-N 384.505 3.357 30 3 GGEF CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@H]2[C@H](O)[C@H]1O 2356771386 WQHOJHWOTYEJBV-QITVNOGNSA-N 390.520 3.028 30 1 GGEF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@@H]3CC[C@@H]4[C@]5(C=O)CCCC(C)(C)[C@@H]5CC[C@]14[C@H]23 2356793318 HFBVZFJBCJCDQZ-FVYYKUSZSA-N 390.476 3.223 30 1 GGEF C#CCOc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587889525 MWRJCSCIHDESJZ-UHFFFAOYSA-N 387.266 3.419 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H]2OC(C)=O 13299626 RLFYIIYBXGSPOM-FQILINBWSA-N 392.492 3.432 30 1 GGEF in-man CCc1ccc(/C=C2\SC(N[C@H](CC(=O)O)c3ccc(C#N)cc3)=NC2=O)o1 28816685 RKAFYJVQKGLUJB-KGTJKXQDSA-N 395.440 3.490 30 1 GGEF CC1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccco3)n2)CC1 82142292 GAGRJWCBJRDZTA-UHFFFAOYSA-N 392.463 3.242 30 1 GGEF CCc1nc2cc(Cl)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1 96934299 DRLAOVNZDDOIAG-CMDGGOBGSA-N 397.862 3.374 30 1 GGEF CC(=NNC(=S)Nc1cccc(I)c1)c1ccccn1 254077777 NOHGJWJQBAAVFP-UHFFFAOYSA-N 396.257 3.397 30 1 GGEF 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 254016551 LLUBVGAUALLRPJ-QBUOIHNDSA-N 375.465 3.235 30 3 GGEF CC(C)(O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587881990 IPJMTXJGROHCCA-UHFFFAOYSA-N 377.271 3.326 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385570 DMTPIRIOFCTIFI-VGSWGCGISA-N 378.428 3.449 30 1 GGEF CS(=O)(=O)c1cc(-c2nc3cccc(C#N)c3[nH]2)cc([N+](=O)[O-])c1Cl 586925280 GKXDPBYSLYDUIQ-UHFFFAOYSA-N 376.781 3.067 30 1 GGEF COC(=O)c1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880175 SSBMCJAOTJYVRG-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)c(C(=O)O)c1 587892532 SYNYQRIMAPBALW-UHFFFAOYSA-N 396.201 3.247 30 1 GGEF COC1=C(OC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587811988 YEQDGCURGUJKCY-XTZNXHDOSA-N 396.256 3.351 30 1 GGEF C=C(C)[C@H]1C[C@H](O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C\[C@@H]1O 169296279 YYUGIKUARXIIGN-ACRYGUNRSA-N 378.509 3.458 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H](C(C)C)[C@H]1O 2356421446 KPSMZNLLIYQFGY-QDRUEPRISA-N 394.508 3.327 30 1 GGEF Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F 71315961 XFWWFAZDNHHJBC-LJQANCHMSA-N 378.419 3.486 30 1 GGEF CC(=O)OC/C=C1\CC[C@@H](O)[C@](C)(CCC[C@H](C)C(=O)/C=C\C(C)(C)O)OC1 85999550 VZSXVXIRSOUARL-AFWHXYSUSA-N 396.524 3.109 30 1 GGEF O=C1C[C@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc12 40656265 AGDDARIVSOORRX-KRWDZBQOSA-N 395.436 3.078 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)c1O 587876459 GEDITFJVGFJIEV-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF NC(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882420 ZEAWBWJACLVRKZ-UHFFFAOYSA-N 376.243 3.194 30 1 GGEF Cn1cncc1C#Cc1ccn2c(-c3cccc(NC(=O)NC4CC4)c3)cnc2c1 169704768 AIWMSFOWCBTMKC-UHFFFAOYSA-N 396.454 3.419 30 1 GGEF CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/NC(N)=S)cc3)cc21 1483344 SMLQDCCTDXVYIJ-WSDLNYQXSA-N 383.473 3.133 30 1 GGEF CCOc1cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)ccc1OCCO 6492168 IUANHSPUTHGLKT-VXKWHMMOSA-N 397.471 3.371 30 1 GGEF CC#C[C@H]1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101862821 IWPLJEVPDSNRHR-WPKBUWHJSA-N 375.881 3.153 30 1 GGEF CN(C)c1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)cc1 29038248 LEASDKVLAXCRCO-VNPYPLLHSA-N 396.472 3.066 30 1 GGEF COc1cc(C(=O)c2c(C#N)oc3c(O)c(OC)ccc23)cc(OC)c1OC 72142735 BFELXBREUXKJES-UHFFFAOYSA-N 383.356 3.275 30 1 GGEF CS[C@@H](C)C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065101 FBODSGFQLYZALF-SZMVWBNQSA-N 391.537 3.477 30 1 GGEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCC2)c1)NO 49089512 XYWOQDSCIWZFQS-ZHACJKMWSA-N 376.460 3.318 30 1 GGEF CC(C)(I)[C@@H]1CC2=C(O1)C(=O)c1cccc(O)c1C2=O 49112376 UNMOFBZMOPXICL-JTQLQIEISA-N 384.169 3.028 30 1 GGEF COC(=O)Nc1nc2cc([S@@](=O)c3c[nH]c4ccc(C#N)cc34)ccc2[nH]1 299821575 FXXBUXNCSXUHBQ-HHHXNRCGSA-N 379.401 3.261 30 1 GGEF COC1=C(OC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587811062 MLYGCZZCUZQQHM-YPMLDQLKSA-N 396.256 3.351 30 1 GGEF N#Cc1cccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587186506 VXPLFJAUSQSCQN-CYBMUJFWSA-N 388.212 3.282 30 1 GGEF COC(=O)c1sc(N)c(C(=O)OC)c1CC#Cc1cc(Cl)ccc1OC 587918740 HCSFSEJNXBWQIH-UHFFFAOYSA-N 393.848 3.160 30 1 GGEF COC(=O)c1ncc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881703 XQHKQBNICVCKQQ-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)cc(Br)c1O 587910732 PYAAYICERAUUHF-UHFFFAOYSA-N 382.597 3.310 30 1 GGEF Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3ccc4nc(N)cn4n3)c2)c1 1772586487 UODZNDNCURDUNY-UHFFFAOYSA-N 385.402 3.411 30 1 GGEF COc1ccc2c([C@H]3CC(=O)C4=C(C3)OC(=N)[C@@H](C#N)[C@@H]4C)cc(=O)oc2c1 169728467 APARNJZWNFSNRG-PGUXBMHVSA-N 378.384 3.286 30 1 GGEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@@H](N)C=C1 2356846672 OPLNCYWNGUJXHQ-HSZRJFAPSA-N 398.503 3.393 30 1 GGEF COC(=O)[C@]12O[C@H]1[C@H](OC(C)=O)[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)C2=O 34538181 XQWPWNOLICOIOA-WSPPHXGASA-N 392.492 3.060 30 1 GGEF COc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)C2CCC2)[C@@H]1CO 95667330 QTSZKQFQUHEWSD-SJBKTWHCSA-N 376.456 3.341 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440444 ZSEBRFQZHCPWQB-KHJUTWJGSA-N 398.459 3.352 30 1 GGEF N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c12 586983303 ATNHOYAQORBBLU-JTQLQIEISA-N 376.645 3.488 30 1 GGEF CC=C(C)C(=O)NC[C@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 2356432706 JVXRZQHXFSTRRG-IBGZPJMESA-N 387.439 3.460 30 1 GGEF COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(=O)[nH]c2ccccc12 64573968 JDWSZTDCKCPHIR-YYDJUVGSSA-N 389.455 3.382 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)[nH]1 587880684 XRMHDTSVTZLWPW-UHFFFAOYSA-N 379.243 3.127 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCN(C)CC2)c(C)c1 587903360 CZFWGEIYICSKON-UHFFFAOYSA-N 382.891 3.444 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@H]1CO 1772576864 XCWIDXAVLWXDRG-NJYVYQBISA-N 379.460 3.134 30 1 GGEF Cn1c(-c2ccc(Cl)cc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21 13861453 LFMWMGADNPPIMY-UHFFFAOYSA-N 381.867 3.313 30 1 GGEF CCc1nn2c(/C=N/N=C3NC(=O)[C@H](CC)S3)c(-c3ccccc3)nc2s1 1857618107 DQRQQVQXNQDJOT-UZPSYVQNSA-N 398.517 3.352 30 1 GGEF C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O 68266898 HRELUEGGLLSMRX-GOSISDBHSA-N 381.881 3.248 30 1 GGEF Nc1nc(C#C[C@H](O)c2csc3ccccc23)cn2nc(-c3ccco3)nc12 28356036 JQHMGMXEOHYYOA-HNNXBMFYSA-N 387.424 3.266 30 1 GGEF C#CCn1cc(-c2cccs2)nc1CCc1nc2c(OC)ccc(C)n2n1 117864992 QRNHHWABHJNYNZ-UHFFFAOYSA-N 377.473 3.390 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)CC=C(C)C)C1=O 6031778 HVPDKSONVUABMQ-SIMDFCGZSA-N 386.444 3.447 30 1 GGEF biogenic,in-vitro N#CC1(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)CCC1 221217133 TZIWLFKVKUYMKV-UHFFFAOYSA-N 398.417 3.266 30 1 GGEF Cc1cc2c(cc1C)[n+](=O)c(C(=O)/C=C/c1ccc3c(c1)OCO3)c(C)n2O 138193322 DIIKXQVGGAQFSJ-GQCTYLIASA-N 379.392 3.343 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(OC)c2)cc1 40914523 PYBWCZHBDNJDHC-CIAFOILYSA-N 379.420 3.434 30 1 GGEF N#CCCNC(=O)CCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@@H]21 96902097 JHIMOYUXPVLJRG-SFHVURJKSA-N 378.476 3.175 30 1 GGEF COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O 299854206 VZMVUYCLEBBZBG-NBVRZTHBSA-N 395.455 3.065 30 1 GGEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc(-n3cnnn3)cc2[nH]1 586909643 HMOMEENFYNIUPQ-OAQYLSRUSA-N 394.479 3.188 30 1 GGEF Cc1csc(C#CC23C[C@@H]4C[C@H](C2)CC(NC(=O)c2ccn(C)n2)(C4)C3)n1 1772629428 MRLACXAIJJPCKP-XBLGPDGASA-N 380.517 3.306 30 1 GGEF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OC[C@@H]4CO4)c(C)c3)[nH]c2c1 1857566319 OWLBSXMIICMPCB-HNNXBMFYSA-N 382.416 3.002 30 1 GGEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@@H]3[C@H]2F)cc1 53007034 UZRGPQNCKURULM-OALUTQOASA-N 386.398 3.293 30 1 GGEF C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC 26973831 YLQBSSFZOXXRNR-OTWHNJEPSA-N 388.508 3.053 30 1 GGEF C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@H]2c1ccc(=O)oc1 2356752637 GINUJYZEMXGGKW-FNIPHTHXSA-N 398.499 3.341 30 1 GGEF N#Cc1cnc(NC(=O)Nc2cccc(CCNCc3ccc(F)cc3)c2)cn1 140089386 YAMSRXYRTYDIKQ-UHFFFAOYSA-N 390.422 3.464 30 1 GGEF O=C(O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879345 OSYSCMSGVKXVEN-UHFFFAOYSA-N 376.239 3.331 30 1 GGEF N#C[C@@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 169688953 VRKOFIHMRBWOJW-BJOHPYRUSA-N 389.205 3.416 30 1 GGEF C[C@]12C[C@@H](O)[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@@H]1C1=CC(=O)CC[C@@]13C 118930348 OEMKUEDWDSBGFI-QNQKXDKOSA-N 382.500 3.277 30 1 GGEF CC(=O)OC[C@]12[C@@H](CC[C@H]3O[C@@]31C)[C@@](C)(CC(=O)c1ccoc1)[C@@H](C)C[C@H]2O 2356420994 VBEPKLODQJEUBJ-JTFLOQLGSA-N 390.476 3.376 30 1 GGEF C=C1[C@@H](OC(=O)C(C)=CC)CC2=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356498508 XIQWDHNAEDDDOI-GSEOLPGOSA-N 386.444 3.192 30 1 GGEF CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@H]2[C@H](O)[C@H]1O 2356771384 WQHOJHWOTYEJBV-LYFDXPKJSA-N 390.520 3.028 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95896240 DFXWGRNHAPTZTD-WMTXJRDZSA-N 383.451 3.170 30 1 GGEF O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1 653701074 NWWXWOFPOPUGQK-UHFFFAOYSA-N 379.501 3.292 30 1 GGEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(=O)O 587877312 DIFDISUYJJMZSB-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF COc1ccc(C#Cc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1 1772641891 GAAHMAZCKGRMIZ-UHFFFAOYSA-N 398.462 3.406 30 1 GGEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C 19366531 MOPAGBUTUMYKRR-IEGUWTFLSA-N 393.531 3.464 30 1 GGEF CC(=O)OC[C@H](O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 2356661825 RPTPONKTNSDVKG-HKZQYKGFSA-N 386.488 3.014 30 1 GGEF C[C@]12CC[C@@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 31483171 XMFOZWPYGNDNKK-VUQJFAEZSA-N 398.499 3.341 30 1 GGEF CC(C)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NCC#N 82065175 FCNACVIMJAXVIO-FQEVSTJZSA-N 379.460 3.050 30 1 GGEF CC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1 230565028 XJWAWOWNUMCQQZ-LBPRGKRZSA-N 388.518 3.188 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F 587895081 BTEHBGVHRCUZDT-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF CC(=O)NCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879248 NEAAURJQQICDKO-UHFFFAOYSA-N 389.282 3.340 30 1 GGEF COC1=C(OC)[C@@]2(C=C(C)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587810159 SNRXBNMQJIIDHE-YPMLDQLKSA-N 396.256 3.351 30 1 GGEF CCCCCCCNC(=O)CC[C@H]1NC(=O)c2cc(Cl)ccc2NC1=O 1772589581 YOOWCONATLJOAN-MRXNPFEDSA-N 379.888 3.257 30 1 GGEF N#Cc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1 1857569503 QZMLVSKBQLEDQK-UHFFFAOYSA-N 382.228 3.014 30 1 GGEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)CO)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356337894 GRUVGBVSXJLAOU-WRMVBYCNSA-N 390.476 3.043 30 1 GGEF COC(=O)C1(C(=O)OC)CCC[C@@]2(C=O)[C@@H]1CC[C@@H]1[C@@H](C)c3ccoc3C[C@H]12 2356357736 UICODADYHFQXOT-CRCWRXOOSA-N 388.460 3.283 30 1 GGEF COc1cccc([C@@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1 103219563 QUIFQDFUUUWBMT-SFHVURJKSA-N 387.848 3.279 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)[C@@H](CO)N(C)C1=O 2356484582 ZTPMRDYXXHRMRU-SRMVRKIQSA-N 387.520 3.411 30 1 GGEF O=C(O)CCCC=CCC#CC#CC#CCOC(=O)C=Cc1ccc(O)cc1 2356598556 UGVOYXYFLWZKOM-UHFFFAOYSA-N 376.408 3.160 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)CCC=C(C)CO)C1=O 2356745091 CHECMYQEPPEBEW-XMHCIUCPSA-N 386.444 3.449 30 1 GGEF Nc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCCO2 587885689 BLOOYGOFVINJKJ-UHFFFAOYSA-N 391.254 3.057 30 1 GGEF CCOC1=C(OCC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587801394 KZSJUHBFLYINAE-VVVCHXIZSA-N 384.245 3.185 30 1 GGEF CC(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1=O 587891019 JYWZXWUDZOSHSK-UHFFFAOYSA-N 377.271 3.446 30 1 GGEF CCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 14243908 IRBUWHNHRNBYPA-QRPXNZHTSA-N 387.561 3.130 30 1 GGEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O 2356472717 GVSUDWOOKFNOHM-DVRVPYBTSA-N 390.476 3.355 30 1 GGEF C=C[C@](C)(CCC=C(C)CCC=C(C)C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O 2356533996 VRQSNFOOJDBOLR-AHJNKEMKSA-N 396.524 3.430 30 1 GGEF COC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 2356615207 ZMRJLIHLGUOEPR-RCONOJERSA-N 392.492 3.276 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@@H]1C[C@H](C)OC2=O 2356617567 IXYWHKVYGVAWAE-TUKIKUTGSA-N 392.835 3.298 30 1 GGEF N#Cc1ccccc1NC(=O)O[C@@H]1COCCN(c2nc3ccccc3o2)C1 2356738402 GTXYARFMTMXVMB-HNNXBMFYSA-N 378.388 3.153 30 1 GGEF CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCC2 84712711 SKNLEANJYIIITK-UHFFFAOYSA-N 387.447 3.218 30 1 GGEF CN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222974842 YTWLQRKOBJUYNS-PVUWLOKVSA-N 386.887 3.174 30 1 GGEF COCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1 82159451 IISWLFLJBJGZSY-UHFFFAOYSA-N 393.491 3.478 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2F)C1 95595521 MXXBPMDHIAVKDP-SQAVSUBZSA-N 387.430 3.352 30 1 GGEF CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN(C)C)cccc3nc21 653686925 NNQAGKOEXSXXQN-XTCLZLMSSA-N 389.503 3.393 30 1 GGEF C[C@@]1(c2cnc(C#N)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333236 BQTFWAJQGHBGGJ-FPOVZHCZSA-N 375.359 3.467 30 1 GGEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1 169307310 YAWKKOIIXMDNPX-QUCCMNQESA-N 385.471 3.263 30 1 GGEF CCCCC[C@H](O)C#C[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@H]2C(F)(F)[C@@H]1O 26404337 CBLJBAMYHQOPFV-FFSGGZRZSA-N 386.435 3.101 30 1 GGEF C=CCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356874874 ZVYAOJUUFYFWGU-IRLDBZIGSA-N 391.604 3.149 30 1 GGEF C=C1CCC[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H](O)[C@]2(C)CC[C@@H]1O2 38496680 WUFJYPLWWXQZJB-GCGYEZPTSA-N 392.492 3.081 30 1 GGEF C#Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2ccc(OC)nc2C(F)(F)F)n1 43072601 FFUTZEOOGWFPMZ-SNVBAGLBSA-N 378.354 3.362 30 1 GGEF CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222974980 YTWLQRKOBJUYNS-VMGRFDJRSA-N 386.887 3.174 30 1 GGEF O=C1C=C[C@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2 96916805 IXNMJGORXMJZOQ-KBPBESRZSA-N 388.588 3.337 30 1 GGEF C#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1 653886972 SYCYMWZFELUOFO-UHFFFAOYSA-N 377.400 3.151 30 1 GGEF C=CCN(CC=C)CC(=O)N1N=C(C)C[C@H]1c1cc(Br)ccc1O 653726499 DHSSVAVFBXKHEM-INIZCTEOSA-N 392.297 3.478 30 1 GGEF CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3C3CC3)cc(=O)n12 653844001 UVDUHADZLZCIGC-UHFFFAOYSA-N 392.484 3.154 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587731017 HFPFVXFVLGSLGT-MOCULFSLSA-N 383.261 3.431 30 1 GGEF Cn1cc(/C=C/C(=O)c2cccc(OC(F)(F)F)c2)cc1/C=C/C(=O)NO 13643603 MFNYIZLDBNYRDS-KQQUZDAGSA-N 380.322 3.338 30 1 GGEF COc1cccc(CN(C(=O)N[C@H](C=O)Cc2ccccc2)N2CCCCC2)c1 103261738 DPZGJLRCKGTPQX-NRFANRHFSA-N 395.503 3.418 30 1 GGEF C#CCOc1ccc([C@@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1OC 101654165 RRHWXYCUDOMINK-FQEVSTJZSA-N 391.379 3.454 30 1 GGEF CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(F)(F)F)n1C1CC2C1 205812412 SAHJPLPTOQDDQH-UHFFFAOYSA-N 389.377 3.222 30 1 GGEF N#Cc1ccc(-c2nnc3cncc(OC[C@@H](O)c4ccc(F)c(F)c4)n23)cc1 1857597593 HHHWRCNBDNZMPN-QGZVFWFLSA-N 393.353 3.054 30 1 GGEF CNC[C@@H](C)CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OCO)c1 2356352485 UYFWXBWBKRELPM-INIZCTEOSA-N 377.481 3.068 30 1 GGEF CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN([C@@H]13)[C@H]2C#N 101014353 FZCZLOFDJGNUSG-LECAQMOUSA-N 393.487 3.156 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCO)cc2)ccc1O 49045765 XPDQVUIWFVNAER-ZESFLVPWSA-N 382.412 3.027 30 1 GGEF C=C(NC(=O)/C(C)=C/C=C\CCCCCCC)C(=O)N/C(=C\OC)C(=O)OC 85931937 WCQZHMYXJPCKJF-YKISTCFVSA-N 392.496 3.256 30 1 GGEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@H](OC(=O)C(C)C)[C@@H]12 238757264 OPPJRRHVTZBWTQ-NHEMCHMRSA-N 376.449 3.270 30 1 GGEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587892144 ZUBMRPYBDJYPFG-UHFFFAOYSA-N 390.192 3.456 30 1 GGEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587191652 WRTOYRXIJJUXJM-HNNXBMFYSA-N 389.419 3.053 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95898100 GMLMGXOKFZUTJK-CQOQZXRMSA-N 387.483 3.461 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([C@@H](CC(=O)O)C(=O)O)ccc1OC 587900524 OIKCSSMMQHBUBC-MRXNPFEDSA-N 388.803 3.400 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(C)C(=O)[C@@H]1C#N 587484708 FXDAYDVZOIFMHT-AOMKIAJQSA-N 376.412 3.322 30 1 GGEF Cc1c(O)ccc2c1[C@@](CC#N)(c1ccc(OC(C)C)cc1)N[C@H](C(=O)O)C2 963470968 MKRRMMLPFVUKQV-PGRDOPGGSA-N 380.444 3.244 30 1 GGEF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OCCCC#N 963529757 XKOUQXMOGGHKFB-HRAATJIYSA-N 396.443 3.080 30 1 GGEF COC(=O)C1=C(Nc2ccccc2OC)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772578385 KUPBCDASGLJBEA-YBEGLDIGSA-N 391.383 3.008 30 1 GGEF CCNC(=O)NC[C@@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 169706481 FXRGLLVUUYCCEK-MRXNPFEDSA-N 378.476 3.230 30 1 GGEF Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1 104009253 ZFTWOEGAIHXURK-NHFXJNLRSA-N 393.487 3.072 30 3 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCc3cn[nH]c3)cc2)cc1 113411768 ULACQIXMRDNBEL-GOSISDBHSA-N 387.483 3.498 30 1 GGEF C=CCN1C(=O)[C@@]2(C3=C(C(=O)c4ccccc4C3=O)[C@@H]3CCCN32)c2ccccc21 73295715 FQNGOFGOKADRKP-DFBJGRDBSA-N 396.446 3.268 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1 95796859 HOESIKAZXRTODT-ZDXQCDESSA-N 387.483 3.461 30 1 GGEF Cc1onc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1COc1ccc(Cl)cc1 587076454 TXDQUKIOEOCSBV-UHFFFAOYSA-N 391.778 3.292 30 1 GGEF C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 169723473 VFGLOQVGJPDFIT-FUHWJXTLSA-N 386.404 3.335 30 1 GGEF C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O 59114242 HUHFBMZFDZXFIC-MRXNPFEDSA-N 376.460 3.228 30 1 GGEF Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2 45496491 OVKGJGZSUDUXGB-FCDQGJHFSA-N 398.507 3.012 30 1 GGEF C=CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82224338 UJZYBYNIMAFDFG-SFHVURJKSA-N 380.492 3.203 30 1 GGEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OCC)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 238753299 ILBHWUNTSALJSP-WDYMSEKXSA-N 390.476 3.265 30 1 GGEF biogenic COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)c4cccnc4)[C@H]3CO)cc2)cc1 95897970 HGIGHZKGHYDAEV-XPWALMASSA-N 399.450 3.250 30 1 GGEF Cc1c(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)n[nH]c1-c1cccc(C#N)c1 150273713 RRJOLEAKLZXBCZ-LJQANCHMSA-N 387.443 3.170 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3ccc(F)cc3)cn2)cc1O[C@@H]1CCCNC1 1857594073 JTHNQOYOKKXVMD-GOSISDBHSA-N 390.422 3.424 30 1 GGEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccn5)C[C@@H]3N4)cc2)c1 100106382 PFRBKMNQOAFONG-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF COc1cc(/C=C\C(O)=C/C(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 212559232 HBIQXNIGKLGXTQ-ABVIYKRTSA-N 386.400 3.263 30 1 GGEF N#Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3-n3c2nc2ccccc2c3=O)cc1 473085169 VOPINZWJALDEDE-XMMPIXPASA-N 393.402 3.080 30 1 GGEF Cc1nn2c(COCc3cn(CC#N)nn3)c(-c3ccc(Cl)cc3)nc2s1 473247231 BXOAJLBAEUZEGJ-UHFFFAOYSA-N 399.867 3.252 30 1 GGEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587407177 YOLAKIZRESUFKV-PEBXRYMYSA-N 385.460 3.369 30 1 GGEF N#Cc1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586954029 YHYPPBPDCANSFB-UHFFFAOYSA-N 381.442 3.359 30 1 GGEF C[C@](CCc1ccc(OCCCC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686593 GVVXORWGNBEIMB-FQEVSTJZSA-N 397.537 3.277 30 1 GGEF C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 1378520 VMOGDMMVXJPMFD-SFHVURJKSA-N 384.505 3.357 30 3 GGEF CC(=O)O[C@@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72182912 VDOGPGCFWWHLQS-KPZWWZAWSA-N 388.416 3.096 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@H]1C#N 587476576 PZTQKJHYVRWSOF-LRTDBIEQSA-N 386.448 3.439 30 1 GGEF COCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889668 RWFWZSGWAIKRQB-UHFFFAOYSA-N 379.243 3.082 30 1 GGEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1[N+](=O)[O-] 587894657 UICBJMFGYNRNHM-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587881426 XJAYUUOXNACYOG-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](NC=O)CC1=CC(=O)CC[C@@]13C 169302516 KVBJBZCYMNTSGT-RJKHXGPOSA-N 385.504 3.319 30 1 GGEF COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C/C4=N/OCC3CC3)c2c1 1857555021 LABPUHVXSKVWPR-VPQYGOLMSA-N 381.476 3.154 30 1 GGEF Cc1cccc(OCCN(C)Cc2cc(=O)n3c([nH]c4ccccc43)c2C#N)c1 1857597517 UHSFYBBXHHUGKF-UHFFFAOYSA-N 386.455 3.472 30 1 GGEF C[C@@](O)(CSc1cccnc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28086776 IEMLHUVFBKHLTL-MRXNPFEDSA-N 381.379 3.454 30 1 GGEF C=CCC1=C[C@]2(OC)[C@@H](OC(C)=O)[C@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C 2356516826 LCYNORHWGQHDLP-OIEYCUSISA-N 384.428 3.167 30 1 GGEF CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1 219806320 HZCLSSBYCNNVNM-INIZCTEOSA-N 385.420 3.010 30 1 GGEF C/C(=N\NC(=S)Nc1ccccc1I)c1ccccn1 84653570 JJPHEFXBDVUGNK-VCHYOVAHSA-N 396.257 3.397 30 1 GGEF CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)c2)n1 84619478 WMODXSKMIFEZMW-UHFFFAOYSA-N 388.479 3.333 30 1 GGEF CO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H]([C@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O 96933291 PKJMKVUVJHKWBS-QZFITCGQSA-N 378.509 3.292 30 1 GGEF O=C(C1CC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21 95878361 PXMDQLYJPRELIV-NMNUPHIUSA-N 390.458 3.312 30 1 GGEF COc1ccc(Cl)cc1C#Cc1nc(I)ccc1O 587917812 UCMCUDWHTFPWAJ-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF CCOC(=O)C[C@@]1(CS)N[C@@H](C)Cc2cc(Br)c(F)cc21 587842905 HDVAWPKGBUXTIQ-VFZGTOFNSA-N 376.291 3.201 30 1 GGEF O=C1c2c(O)cccc2Cc2ccc([C@H](Cc3ccccc3)C(=O)NO)c(O)c21 13606207 MNJDGHLVULNYSC-KRWDZBQOSA-N 389.407 3.065 30 1 GGEF O=C(O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C\c1ccc(O)cc1 3940883 UGVOYXYFLWZKOM-XTXIKLMYSA-N 376.408 3.160 30 1 GGEF C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1cccs1 4965236 HSJDQRHOXOAPNE-KRWDZBQOSA-N 398.513 3.286 30 3 GGEF CCCCS(=O)(=O)/N=C(\O)Nc1sc2c(c1C(=O)OCC)CCCC2 28565296 GJIVBQZMGXPSHL-UHFFFAOYSA-N 388.511 3.259 30 1 GGEF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356714525 AFAXFXGTXQUJRU-MLNIABQZSA-N 392.492 3.384 30 1 GGEF CC(C)OC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21 45303304 IHVBPNGXWKLQTI-KRWDZBQOSA-N 397.450 3.494 30 1 GGEF N#CCNC(=O)[C@H](CSCc1ccc(Cl)cc1)NC(=O)c1ccccc1 82064811 YCLLVUJKGGGKPD-KRWDZBQOSA-N 387.892 3.012 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)CC(C)=CCCC(C)=CCC[C@]2(COC(C)=O)O1 299815881 KMXSIXIXRFATQL-KIZRIRGWSA-N 390.476 3.352 30 1 GGEF COc1ccc(C(=O)c2ccccc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1F 587144937 SAIXCLPRJPXYLE-UHFFFAOYSA-N 398.357 3.142 30 1 GGEF COc1cc(/C=C/C(O)=N/C/C(O)=N/[C@H](Cc2ccccc2)C(=O)O)ccc1O 15261975 RMZPPYWIJILVLC-XAVKZTDYSA-N 398.415 3.023 30 1 GGEF endogenous,in-man C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356811357 BNPVOUPSLCJCPA-KOKJVSMPSA-N 398.499 3.437 30 1 GGEF COc1cc(/C=C/C2=CC(=O)/C(=C\c3cc(O)c(O)c(OC)c3)O2)ccc1O 210849149 BXNWFNIGVKOQSG-WSJMPXRGSA-N 382.368 3.358 30 1 GGEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCOCC1 299825405 XZOJVQNBWLZANO-CMDGGOBGSA-N 383.444 3.138 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(COC(CN3CCCCCC3)=CC1=O)CC2=O 587473896 CTUTYBJCBYZNMS-HSZRJFAPSA-N 399.487 3.408 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2=NCCO2)c1 587881774 AYRLSJOIAIZUAI-UHFFFAOYSA-N 387.266 3.481 30 1 GGEF COC(=O)c1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882612 HSQNHOOQCLTRMK-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1 204965776 BJDGQAVKQKUHAD-OSQNNJELSA-N 394.262 3.258 30 1 GGEF Cc1ccc2nc(NC(=O)c3ccc(C#N)cc3)c(C(=O)NC3CCCC3)n2c1 1857594565 OGLMORUQKLERRH-UHFFFAOYSA-N 387.443 3.439 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(O)CC[C@H]1O 2356437173 JFAUVIHJDLKYTJ-MWRXJBPCSA-N 380.525 3.226 30 1 GGEF C=C[C@](C)(CCC=C(C)CCC=C(C)C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356534002 VRQSNFOOJDBOLR-LILSUDLASA-N 396.524 3.430 30 1 GGEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Cl)ncc1Cl 221638323 WMRWBDWWAOADQO-UHFFFAOYSA-N 392.132 3.216 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)CC(C)C)C(=C)[C@@H]12 238747438 VMZPMJZNNBIDDN-GIUOSPMZSA-N 388.460 3.272 30 1 GGEF COc1c(F)cc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893067 LIRCYPWBXCFAMD-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF C/C(Nc1cc(C)cc(C)c1)=[N+](\C)CCNS(=O)(=O)c1ccc(Cl)cc1 15952872 PBFNOSDIIXWECH-UHFFFAOYSA-O 394.948 3.408 30 3 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@H](C)[C@@H](C)O)CN(C)[C@H]1C2 253633039 GSTYJRWRSMNLET-QDOULVBYSA-N 382.504 3.100 30 1 GGEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@@H](O)C2)cc1 13975248 KQYQIZYVCBPUQL-HZSHHLKBSA-N 385.416 3.227 30 1 GGEF CC(=O)Nc1ccc2c(c1)/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccccc1-2 169332618 IOHNIGNYWNRBRX-XMSLFVONSA-N 381.476 3.143 30 1 GGEF O=C(NO)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1 205704717 MOOBPKBFBOECGY-UHFFFAOYSA-N 379.338 3.267 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(=C)CC[C@H]3OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356673240 KEZSKLRXKBNYBG-IAPNPCGSSA-N 388.460 3.270 30 1 GGEF C=C(CCC(C)C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@@H]2C1 2356703858 XIWOSZSAWJPJMA-QTTNWMCISA-N 379.589 3.421 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2F)C1 95595522 MXXBPMDHIAVKDP-VSRRSJTHSA-N 387.430 3.352 30 1 GGEF Nc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587892221 NNZCYKBWVYDAIW-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF COc1cc(CCN)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878664 OKMCPBMVTWVDPK-UHFFFAOYSA-N 391.298 3.214 30 1 GGEF CCOC1=C(OCC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 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CC[C@]12CCCN3CC[C@]4(c5ccccc5N(OC(C)=O)[C@@H]4[C@@H](C(=O)OC)C1)[C@@H]32 2356447261 OFMSIOISDQGMNQ-CMUWLQQYSA-N 398.503 3.049 30 1 GGEF COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CN2CCOCC2)cc1 299863188 OTPYUICLVWTJPS-NBVRZTHBSA-N 382.416 3.202 30 1 GGEF O=CNc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893805 DUAOJVWXQWAIKV-UHFFFAOYSA-N 379.218 3.411 30 1 GGEF COC(=O)c1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587896589 PBUAPQBIZAZXEN-UHFFFAOYSA-N 398.267 3.258 30 1 GGEF Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@]21NCCc2c(Cl)cc(Cl)cc21 963118120 YSTWSSNXAXJLID-WMZOPIPTSA-N 393.226 3.255 30 1 GGEF N#Cc1ccc(Nc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccn2)cc1 1772658137 VKZGPYXIRVXSQJ-UHFFFAOYSA-N 375.413 3.369 30 1 GGEF C[C@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860702 AGQQBDPTOFPFJY-QFIPXVFZSA-N 387.347 3.100 30 3 GGEF CCc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1 219297625 UQUJAZLXHZCONU-QOIOWGMHSA-N 398.507 3.203 30 1 GGEF O=CCCc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888134 GSFZNUZMAXCOOE-UHFFFAOYSA-N 375.255 3.230 30 1 GGEF CCOC(=O)C(=NOCc1ccccc1)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387092 NBBOGBKZDNMWBO-JOCHJYFZSA-N 396.443 3.437 30 1 GGEF Oc1nc(S)nc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12 587090340 ROGDJPKYGFLDIP-UHFFFAOYSA-N 386.199 3.272 30 1 GGEF CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cc2cc(Cl)ccc2[nH]c1=O 103283162 DSTBMZQNTOEDMK-INIZCTEOSA-N 387.892 3.344 30 1 GGEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@@H]4OCC 2356803405 XBJXAQOLFVUVAI-WTNOFXFJSA-N 378.509 3.449 30 1 GGEF CC(C)C[C@H](NC(=O)c1cc(-c2ccco2)c(Cl)s1)C(=O)NCC#N 82065571 LKOOEJIXXGYZTA-LBPRGKRZSA-N 379.869 3.446 30 1 GGEF CC[C@]1([C@H]2C(=O)C=C(C)OC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587836135 ZASXZHSGYRJBDZ-OETHJERPSA-N 396.256 3.374 30 1 GGEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)O1 962714012 PQMHQJKZFGDZCQ-TZQYPOLLSA-N 378.394 3.399 30 1 GGEF CCc1ncnc(N[C@@H](C)c2ccc3c(c2)N/C(=N\CCO)CO3)c1Cl 28887641 GHBMQXWJPXROQS-NSHDSACASA-N 375.860 3.061 30 1 GGEF COc1ccc(Nc2nc(C#N)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1 43119585 ZGYODANIQNAQIN-SECBINFHSA-N 379.342 3.252 30 1 GGEF CC(=O)OC/C=C1\CC[C@H](O)[C@@](C)(CCC[C@H](C)C(=O)/C=C/C(C)(C)O)OC1 238738339 VZSXVXIRSOUARL-KYZOFSQFSA-N 396.524 3.109 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)c1cccnc1 95897880 SBKQYWOTNLCGOO-FKBYEOEOSA-N 387.414 3.380 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95897628 QXEFZOODZOHVHJ-WMTXJRDZSA-N 383.451 3.170 30 1 GGEF CO/N=C1/C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 169296286 NAFCPJAGNZDFOZ-YAEMVONFSA-N 393.823 3.125 30 1 GGEF CCCCCCCCCCCCCC(=O)C1=C(O)[C@H]([C@H](O)C(=O)O)OC1=O 2356343388 NIYLVPFPYGJVPN-ZWKOTPCHSA-N 384.469 3.440 30 1 GGEF CNS(=O)(=O)c1ccc(-c2cccc([C@@H](CC(C)C)C(=O)NCC#N)c2)cc1 59701685 GSQNEYMBWNLDSX-HXUWFJFHSA-N 399.516 3.031 30 1 GGEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)c(F)c2)cc1)NO 59278090 OTLANCPCHDXHRP-CYBPPMFUSA-N 384.382 3.303 30 1 GGEF N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1 113825719 KLBVVXUNATZXRZ-UHFFFAOYSA-N 384.443 3.458 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccc(C#N)cc4)ccc31)[C@@H]1CC[C@H](C2)N1 116587911 HUBRFUMLGFYFAB-KDOFPFPSSA-N 377.469 3.232 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@@]1(O)CC(C)=CCCC(C)=CCC[C@@]2(COC(C)=O)O1 2356506794 KMXSIXIXRFATQL-XMGTWHOFSA-N 390.476 3.352 30 1 GGEF CN(C)CCn1c([C@@H]2C[C@@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120424 KKLRZFCXMVBPRB-FTXPIHLZSA-N 390.487 3.388 30 1 GGEF CC1=C2OCCCCCCN3C(=O)[C@](O)(c4cc(F)ccc43)[C@@]2(C)SC1=O 71319337 YSEPEEHKLNDHHA-VQTJNVASSA-N 391.464 3.257 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C/C(=N\O)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O 49807564 MQLMFSLYBAHPSA-MMSVYNLWSA-N 375.513 3.370 30 1 GGEF Cc1cc(N/N=C/c2ccc(NS(C)(=O)=O)cc2)c2cc3c(cc2n1)OCO3 84704113 VAGNLTRQYDHZTQ-KEBDBYFISA-N 398.444 3.089 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95897836 VXLVCMBFNRIAOQ-YPAWHYETSA-N 387.414 3.380 30 1 GGEF COc1cc2c3c(c1)O[C@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433473 QVBRIQKHMKTJBK-HCQWSFJTSA-N 389.448 3.074 30 1 GGEF CCN1C(=O)N(CC)[C@H]2[C@H]1N=C(SC)N2/N=C/C=C/c1ccccc1OC 1857753193 ISEAYDRBLSFJMC-LAQZMQNZSA-N 387.509 3.158 30 1 GGEF Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 6130693 CHWNQKIZEDLWAC-UHFFFAOYSA-N 376.504 3.435 30 3 GGEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCC(=O)O)c2n1 64549847 WOLAGMUBXAIPDK-UHFFFAOYSA-N 391.218 3.092 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@H](C)O)C1=O 2356504459 SAVBYHHROQZLEY-UIFISMKESA-N 387.520 3.458 30 1 GGEF C=C(C(C)=O)[C@H](C)CO[C@@H]1O[C@]2(C)O[C@H]([C@H](C)C(=C)C(C)=O)OC[C@H]2[C@H]1C 2356755526 SRGOTLJVNAXXBC-YBDWRQRQSA-N 380.481 3.263 30 1 GGEF CCOC(=O)CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C 72136221 ZEQNVXPTQKMIOR-MRXNPFEDSA-N 384.354 3.198 30 1 GGEF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 26002592 KBDBECGVTNGPEN-LBYRQTAISA-N 385.548 3.133 30 1 GGEF C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(OC(F)(F)F)cc1 26170737 QNILYXSRWBQADM-UHFFFAOYSA-N 388.349 3.044 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95601291 VXLVCMBFNRIAOQ-VSKRKVRLSA-N 387.414 3.380 30 1 GGEF CCOC(=O)[C@@]1([C@@H](C#N)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426337 BNJWBKHHTCKANI-HYFFOGBASA-N 377.396 3.052 30 1 GGEF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C#N)c2[nH]1 586935083 GGSJCVQMKCXJLZ-INIZCTEOSA-N 386.502 3.207 30 1 GGEF NCc1cc(F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893205 NGTGGUOGANJDQZ-UHFFFAOYSA-N 383.225 3.441 30 1 GGEF COc1cccc(OCc2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)c1 587781610 LRRWOGNZCIYENT-UHFFFAOYSA-N 382.383 3.302 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573123 XSESCRDCQKNHOD-XXHMAFKTSA-N 381.384 3.205 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC[C@H]2CO2)cc1 587886362 NYZYRXUPRVJGQI-SFHVURJKSA-N 390.266 3.481 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C#N)cc1)=CCC[C@@]1(C)O[C@@H]21 1857743870 SSHPQCSKLJWWJH-IHFIDZABSA-N 393.439 3.471 30 1 GGEF CC(C)(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1OC(F)(F)F 103254748 CJNNMPWWFJQGRZ-UHFFFAOYSA-N 382.342 3.214 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C/CC[C@@]2(COC(C)=O)O1 195516524 KMXSIXIXRFATQL-XRGSNFBISA-N 390.476 3.352 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nncc(O)c2c1 587887016 ZTLPXRPEBCBEHR-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCC#N 4207548 LBSBRAVMPRKCGZ-HKUYNNGSSA-N 383.835 3.470 30 1 GGEF C[C@@H]1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1 28883777 LRPYIWILECQEBQ-GFCCVEGCSA-N 394.447 3.321 30 1 GGEF N#C/N=C(\NCCCCCCC(=O)NOC1CCCCC1)Nc1ccncc1 103247755 VCNYSEPIVAUHHV-UHFFFAOYSA-N 386.500 3.251 30 1 GGEF CC[C@H](C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 28883897 VXUDPWOVHWIGEK-JTQLQIEISA-N 387.383 3.344 30 1 GGEF C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2c3ccccc3nc-2c1O 101804262 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390.476 3.376 30 1 GGEF COc1cc(C=CC(O)=CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 2356423932 HBIQXNIGKLGXTQ-LJQANCHMSA-N 386.400 3.263 30 1 GGEF O=C1C[C@@H](SCCO)[C@@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1 27986092 ZNBFRJCLZIRIND-MZUKKMROSA-N 378.493 3.310 30 1 GGEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)O2 66124369 WGVZEUZLQNMEIK-QUCCMNQESA-N 379.387 3.272 30 1 GGEF COc1ccc2c(c1)[C@@H]1CN/C(=C\C(=O)c3cccc(Cl)c3)C(=O)N1CC2 96934353 OJSDGAPANBUOMI-LOHYDARVSA-N 382.847 3.144 30 1 GGEF COc1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)c3ccccn3)[C@@H]2CO)c1 95872046 SYVOOQIJRHTUBY-ZLNRFVROSA-N 399.450 3.250 30 1 GGEF C=CCN1[C@H](Cc2ccccc2)COc2cccc(N3CCCC3)c2S1(=O)=O 96020491 BEGMFWHCWXCBPE-LJQANCHMSA-N 398.528 3.467 30 3 GGEF O=C(CCS)Nc1cccc(Nc2nccc(=Nc3cc(C4CC4)[nH]n3)[nH]2)c1 473082427 HOQRDOJMKQYQRN-UHFFFAOYSA-N 395.492 3.245 30 1 GGEF CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(C(=O)O)cccc3nc21 653688937 AWFDDFXIRCWAJB-LYBHJNIJSA-N 376.416 3.029 30 1 GGEF 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SNYXMGHWVYASLV-PQGPKVBOSA-N 394.508 3.449 30 1 GGEF C=CCn1c(=Cc2ccccc2)c(O)nc(=Cc2ccc(Cl)c(Cl)c2)c1=O 299857570 NPOJOKKQMHIWLQ-UHFFFAOYSA-N 399.277 3.099 30 1 GGEF CNc1[nH]nc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587889190 WGKVKHQQGRTJCL-UHFFFAOYSA-N 388.258 3.017 30 1 GGEF CCOc1ccc2cc(C(N)=O)/c(=N\N=C(/S)Nc3ccccc3)oc2c1 4574794 MZOMMGUXXAYOIP-RELWKKBWSA-N 382.445 3.144 30 1 GGEF C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H]([C@H](C)O)N(C)C1=O 101829295 OWLLKWVVYKECIA-SPJZPKJUSA-N 387.520 3.410 30 1 GGEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356657406 FLIHMBQDBZWUAD-BSOLYCLYSA-N 386.444 3.101 30 1 GGEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@H](O)[C@@H]23)O1 2356690591 DHWCRSNZCPDTKZ-AFFXBKMUSA-N 399.535 3.302 30 1 GGEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1ccccn1 35298365 LWUYABGGUMDVGT-UHFFFAOYSA-N 375.432 3.360 30 1 GGEF CC[C@@H](C)NC(=O)c1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C)cn12 1857612028 TURLTMIZEWFQBP-CQSZACIVSA-N 375.432 3.295 30 1 GGEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCOS(C)(=O)=O 26403716 CPKWXSLEBCOMJX-CRSSMBPESA-N 394.533 3.346 30 1 GGEF CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](O)[C@@H]1C(C)=CC=C[C@@H](C)C=CCC(C)C 2356729061 DPOPAXHJZJBKAU-CODJPFMTSA-N 376.493 3.138 30 1 GGEF C[C@](CCc1ccc(-c2ccc3[nH]ccc3c2)cc1)(C(=O)NO)S(C)(=O)=O 145315403 ZQWXJRYACXVYDY-FQEVSTJZSA-N 386.473 3.076 30 1 GGEF CC[C@H](C)C(=O)Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCN=CNN 2356307155 NMSBRIALCFWNMA-AWEZNQCLSA-N 393.495 3.034 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F 82151499 JVCRSLCGGXHSKI-UHFFFAOYSA-N 392.438 3.152 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)c1ccccn1 95866530 XZUBKCIVHWMRBZ-VSKRKVRLSA-N 387.414 3.380 30 1 GGEF CCS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1 299870079 VUSBBKCOXGTGTA-KBPBESRZSA-N 387.427 3.016 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)n2ccnc2C)cc1 587919518 PRUBYXOMHGYJFG-UHFFFAOYSA-N 386.860 3.490 30 1 GGEF CC/N=C1\S[C@@H](C(=O)Nc2cccc(Br)c2)CC(=O)N1CC 13545771 DHZKLNCLTQFYMQ-UWENYHRYSA-N 384.299 3.118 30 3 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC 2356407417 XYHZPYVQGUNXAA-JWPKLBNJSA-N 390.476 3.455 30 1 GGEF CC(C)N1C(=O)C(=O)N=C1/N=C(/Nc1ccc(Cl)c(Cl)c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c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)c1ccccn1 95897832 VXLVCMBFNRIAOQ-BHIFYINESA-N 387.414 3.380 30 1 GGEF CC[C@H](C)[C@H](C[C@@H](S)[C@@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O 253633269 IHTWVOPNLZPQFP-CJBAZIHXSA-N 394.581 3.302 30 1 GGEF COc1ccc(/C(COc2ccc(Br)cc2)=N\NC(N)=S)cc1 473114685 OUPAWPNYHLBLTO-CYVLTUHYSA-N 394.294 3.074 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cn(-c2ccccc2)nn1 587876494 GSSHCDVFFGDFJP-UHFFFAOYSA-N 399.281 3.479 30 1 GGEF COC(=O)c1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890118 QHDUMXMDRUDCDC-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF N#Cc1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 19365920 ZPXUAIPWHIGGTI-UHFFFAOYSA-N 394.544 3.161 30 1 GGEF CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)COc1ccc(O)cc1C#N 28132036 AMMJVFKSVGGOPS-GOSISDBHSA-N 379.460 3.096 30 1 GGEF COc1c(O)c2c(c(O)c1C(C)(C)O)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C=O 14761555 RCISAMDHQOFOIR-QKVFXAPYSA-N 376.449 3.183 30 1 GGEF biogenic CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@@H]32)C1 254016549 LLUBVGAUALLRPJ-ONQGJCSASA-N 375.465 3.235 30 3 GGEF COc1ccc(Cl)cc1C#Cc1ncc(N)cc1I 587917533 LYZCRWLKQBETKE-UHFFFAOYSA-N 384.604 3.330 30 1 GGEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447600 TUNKUIUXMUUSBG-CKNGIIGNSA-N 398.455 3.269 30 1 GGEF Cc1cc(C#N)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623734 BTXAPRHKAOPWDE-IRXDYDNUSA-N 376.334 3.454 30 1 GGEF COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C(C)C)C2)ccc1C(=O)O 169342822 STIUBRUMWDMBIN-QGZVFWFLSA-N 379.420 3.003 30 1 GGEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12 101704825 UATCWTXNLKHVAG-FMIVXFBMSA-N 391.423 3.500 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428748 QNQNUYJQGHMWSE-STSQHVNTSA-N 391.423 3.349 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)/C=C/C=C(\C)CO)C1=O 15221975 KRJVRTQHLJDFAL-DNZFIZMHSA-N 384.428 3.225 30 1 GGEF in-vitro CC(=O)OC[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 1857536592 QFXMMLCXOVKRRP-OZIBOATISA-N 388.504 3.397 30 1 GGEF C#C/C=C(\c1ccc(F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 3826600 WSBFJHNIOJCZRM-YAXRCOADSA-N 383.448 3.409 30 1 GGEF Cc1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1 170124773 LGCRRSOMHDQIOD-UHFFFAOYSA-N 383.253 3.017 30 1 GGEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O 2356472720 GVSUDWOOKFNOHM-ZYOFANERSA-N 390.476 3.355 30 1 GGEF Cn1cc2c(nc(/N=C(\O)c3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1 49112010 YOTLFZMKUGEPLL-UHFFFAOYSA-N 387.378 3.453 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)cc(C)c3[nH]2)C1=O 587038689 LBANCXSNGSVHPR-NSHDSACASA-N 380.267 3.426 30 1 GGEF CC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)s1 169708970 JZAUVZHRNFQAMR-LJPSSGMGSA-N 399.541 3.371 30 1 GGEF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)nc(NC(C)(C)C#N)[nH]1)C1CC1 1857773130 QDXATNXZLOTYRV-SNVBAGLBSA-N 391.401 3.299 30 1 GGEF COc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@]1(C)CC(C(F)(F)F)=NN1 28710471 QSZPJVJMFYPWFT-ZDUSSCGKSA-N 394.275 3.194 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356477681 DMGXAFCAJJJRDI-NRAJJLLSSA-N 390.476 3.448 30 1 GGEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@@]2(OC)CCCN2C1=O 2356580290 RRSWIGIDOYZHAH-QFIPXVFZSA-N 379.460 3.067 30 1 GGEF CCCCCCCC(=O)NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717644 JEMREIODGRRMCB-QGZVFWFLSA-N 392.521 3.436 30 1 GGEF O=C(C1CC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21 95878313 BHOIEWGBBUNIHQ-PMOQBDJRSA-N 390.458 3.312 30 1 GGEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C 473179308 CQXVLZHFSPUCGL-WSIJOFGPSA-N 382.522 3.191 30 1 GGEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C 473170625 CQXVLZHFSPUCGL-GZZXEUMKSA-N 382.522 3.191 30 1 GGEF C#Cc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587595101 MTBHEOBMZDLCJH-WMZHIEFXSA-N 383.359 3.183 30 1 GGEF COc1ccc(C2=CN=C(N)N/C2=C2\C=CC(OCc3ccccc3)=CC2=O)cc1 103756029 BSOVCJOKPNZUML-BSYVCWPDSA-N 399.450 3.448 30 3 GGEF CN(C)c1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1 59282964 HELXSMXDPWPVKR-UZOMKDOTSA-N 391.471 3.090 30 1 GGEF N#C[C-](C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1 101740434 ICAAARZPNMZRHO-UHFFFAOYSA-N 390.406 3.129 30 1 GGEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(C)C(=O)CO 2356509900 FXBVINCSIJOIGL-HOGMHMTRSA-N 390.495 3.171 30 1 GGEF C=CCNC(=O)[C@H](CCCCC)N(CCCn1ccnc1)C(=O)c1cccnc1 28952954 RKYUEMJBXKMAKX-FQEVSTJZSA-N 397.523 3.062 30 1 GGEF C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1OC(C)=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C 2356676189 OLEWIVTYEADTEE-VMSGBOEMSA-N 384.428 3.372 30 1 GGEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@@H]4[C@H]3[C@H]2O[C@@H]4C1 238763094 LFEWQPDIOATPMH-SIFIKJKSSA-N 376.493 3.308 30 1 GGEF C=CS(=O)(=O)OC[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 621485804 MAUCDVHQMTZGHN-NSHDSACASA-N 378.277 3.336 30 1 GGEF COc1cc2c3c(c1)O[C@]1(c4ccccc4Oc4[nH]c(=N)c(C#N)cc41)[C@@H](C2)C3=O 587432367 JQZBBUZQCRSRPH-NPMXOYFQSA-N 397.390 3.171 30 1 GGEF N#Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587888831 QPAGJOUEHIEDLC-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 169312878 GSTYJRWRSMNLET-UNYZBHEASA-N 382.504 3.100 30 1 GGEF CC/C(O)=C1/C(=O)N(O)c2cc(NC(=O)c3cnc4ccccc4n3)ccc21 103238394 GADGMYUVZRSJKZ-ZCXUNETKSA-N 376.372 3.297 30 1 GGEF C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@H]2c1ccc(O)c(OC)c1 103241587 GSRGQKYQEBYBAG-NAUUYRRVSA-N 398.455 3.358 30 1 GGEF CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C\CO2 28962732 NKNMSTDMAMXLJV-IHWYPQMZSA-N 386.799 3.015 30 1 GGEF O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCO 653699882 DGHLFKIEZHPVMZ-UHFFFAOYSA-N 379.501 3.292 30 1 GGEF C#Cc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587595104 MTBHEOBMZDLCJH-XXBNENTESA-N 383.359 3.183 30 1 GGEF CSc1nc(Oc2ccc(F)cc2Cl)cc(-n2ncc(C#N)c2N)n1 632470 PSZBZFHMGFVVKI-UHFFFAOYSA-N 376.804 3.423 30 1 GGEF COc1ccc2[nH]cc(CC(C)(C)NC[C@H](O)COc3ccccc3C#N)c2c1 26730853 FBZXCTCJIZJFCP-SFHVURJKSA-N 393.487 3.399 30 1 GGEF C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(C)C(=O)CO 2356509899 FXBVINCSIJOIGL-DLCSVNPKSA-N 390.495 3.171 30 1 GGEF C=C1[C@H](O)C[C@@H]2[C@](C)(COC(C)=O)CC(=O)C[C@@]2(C)[C@H]1CCC(C)=CCO 2356618583 AHIPHYZNSMHQBT-MNVIUDHYSA-N 378.509 3.197 30 1 GGEF C/C(=N/Nc1ccccc1)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71331596 QHNWVIXXCDXROT-RSSKQJEVSA-N 393.443 3.339 30 1 GGEF CCCCCCCCO[C@H]1CN(CCCCCCCC)[C@H](CO)[C@@H](O)[C@@H]1O 136984169 RWKOVOXJMUKENB-CIAFKFPVSA-N 387.605 3.491 30 1 GGEF COc1ccc(/C=N/OC[C@@H](O)CN2CCCCC2)cc1OC1CCCC1 45256786 VYCRRTNAJMLVRI-OVBDPADQSA-N 376.497 3.214 30 1 GGEF COc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95897614 GFCHHJHQHLJENX-RJGXRXQPSA-N 399.450 3.250 30 1 GGEF Cc1nn(-c2ccc(C#N)cn2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 95566081 IBSAYGVPSSLDKN-UHFFFAOYSA-N 397.841 3.407 30 1 GGEF Cc1onc(-c2nc3cc(C#N)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079559 KVGASLCPVLJSLR-UHFFFAOYSA-N 383.755 3.204 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cnnc2)c1 587882301 TYXAJVQDVIWYPO-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF COC(=O)c1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893730 AUSFKKWDOHANJC-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF N[C@@H](N=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883062 UWALQQMXBVXOLZ-SFHVURJKSA-N 376.243 3.428 30 1 GGEF Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1 169325483 YEHICOPAHZXGLD-VXLYETTFSA-N 396.363 3.045 30 1 GGEF O=C1Nc2ccc(-c3cnco3)cc2[C@H]1/C=N/c1ccc2c(c1)CS(=O)(=O)C2 169685193 SJEPMZVFPSMGMK-FNSZPUAPSA-N 393.424 3.208 30 1 GGEF COc1cc(F)ccc1Oc1cc(C#N)ccc1C(=O)Nc1cc[nH]c(=O)c1 143155579 IBHSESFTJVMJEA-UHFFFAOYSA-N 379.347 3.439 30 1 GGEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962702484 AAJLQTPMPUXPIF-QRWLVFNGSA-N 387.357 3.424 30 1 GGEF COc1cccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)c1 29038259 ZIWCYJBBQMKDRL-SSINPHCUSA-N 383.429 3.008 30 1 GGEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(O)c(O)c4)c(OC)c(=O)c3c2O)O1 14827712 KEZIEAVJBCMKNF-AWEZNQCLSA-N 382.368 3.465 30 1 GGEF biogenic N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95896177 CDRIBYHMJPWMGG-FSSWDIPSSA-N 394.496 3.295 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CN 587882463 BBPGPMCHVBHQGJ-UHFFFAOYSA-N 377.271 3.171 30 1 GGEF Cc1ccc(C(=O)O)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889758 ATDZWCKYZRVTFE-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF C#Cc1cccc2c1[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587796009 PMJPOOHEPPVJOP-GIGQVBGESA-N 385.236 3.299 30 1 GGEF C[C@@H](Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO)c1ccccc1 13981305 IDJHTRCRTCGYIP-SOGBHIHOSA-N 379.460 3.284 30 1 GGEF CC(C)(C)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 3933535 RQPCQXRFBGZJFW-QGZVFWFLSA-N 384.871 3.185 30 1 GGEF C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O 101834759 JKLSVNLLSFWULH-CFIQXEJASA-N 387.520 3.411 30 1 GGEF NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1 27628095 HCISEPPUWNHOJL-IWGRKNQJSA-N 376.504 3.129 30 1 GGEF CCCCC[C@@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(OC)C2=O 28369732 FRXKOACBPBYNTE-KXPUMZMLSA-N 388.460 3.309 30 1 GGEF CC(C)OC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cc(C#N)[nH]c21 45245667 QPDQBBDQBXYDFG-KRWDZBQOSA-N 397.450 3.494 30 1 GGEF CS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1 13798604 XUIIEFRDBMIDAY-UHFFFAOYSA-N 382.529 3.364 30 1 GGEF C[C@@H](Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1)NC(=O)N(C)C 169706435 MNVUJUNWOIUSIM-INIZCTEOSA-N 377.492 3.043 30 1 GGEF Cn1nncc1-c1cc(-c2ccc(C(N)=O)cc2)cc(-c2ccc(C#N)cc2)n1 1857768395 YDJYDBQBBGOBCN-UHFFFAOYSA-N 380.411 3.182 30 1 GGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2c(C(=O)OCC)cc(OC)cc12 2356570387 GXBWKFQJYXUWAB-SVBQBFEESA-N 396.487 3.350 30 1 GGEF CC1=C2OCCCCCN3C(=O)[C@](O)(c4cc(Cl)ccc43)[C@]2(C)SC1=O 71319270 NTVOMOYEEPUNQJ-RTBURBONSA-N 393.892 3.381 30 1 GGEF C#Cc1cccc(NC(=O)CCc2nc(Cc3ccc(NC(C)=O)cc3)no2)c1 40917707 ARXGDQJNYMIKHU-UHFFFAOYSA-N 388.427 3.171 30 1 GGEF CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070910 VBSQQCWWYQGTFH-AWEZNQCLSA-N 386.473 3.284 30 1 GGEF CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)c(C#N)cc2[nH]1)C[C@H]1CCCO1 587197990 YJJVRLACKQCEPL-OAHLLOKOSA-N 381.436 3.222 30 1 GGEF Cc1cc(C(N)=O)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878248 UCZDENHUGGBVST-UHFFFAOYSA-N 389.282 3.420 30 1 GGEF C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169313931 YTZHJGKIZPAONK-GKYRHYPQSA-N 378.501 3.171 30 1 GGEF Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2-n2cccn2)cc1 1634457 UOFNOEFFNCNADQ-GOSISDBHSA-N 389.440 3.163 30 1 GGEF N#C/N=C1\N(CCCCCOc2ccc(Cl)cc2)C(=O)CN1c1ccncc1 100013745 BHUPUKJDOBHJST-HIXSDJFHSA-N 397.866 3.470 30 1 GGEF N#C[C@@H]1CN(CC2CCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220678261 HJEXZCPJGIHJOY-DNVCBOLYSA-N 396.470 3.051 30 1 GGEF N#Cc1n[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886131 DDENQEPGTWUXMH-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](/C=N/OCCCN)CC[C@]12O 27213313 CKPNOQUCOCLXEJ-BZXGMVKHSA-N 392.584 3.472 30 1 GGEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccccc12 28871288 WIIIUNYKSWAJNS-UDWIEESQSA-N 384.417 3.106 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H](CO)N1C(=O)C1CCC1 95896070 OSHHDPKESHRUEH-RJGXRXQPSA-N 388.442 3.204 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1 95898088 DGEMMPDKDCWCNC-BDTNDASRSA-N 376.431 3.326 30 1 GGEF O=C1C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]1Cc1c(F)cccc1Cl 957634017 CHVZAPLYRLQZHD-CQSZACIVSA-N 387.794 3.492 30 1 GGEF C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 13656564 LMFUITGIIYZKAL-RBBKRZOGSA-N 383.488 3.272 30 3 GGEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118930346 MGKUIGIGPUEYOC-DJDRFMBTSA-N 382.500 3.277 30 1 GGEF CCCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C 26836516 CRBFNMDHEATTHB-FSJBWODESA-N 381.529 3.140 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1O 2356737867 XIPCRMWPXWHXFY-UHKZQNDXSA-N 378.509 3.002 30 1 GGEF N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 71295540 AAKZKXONERDTDD-UHFFFAOYSA-N 398.514 3.264 30 1 GGEF C=C1CC/C=C(/C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@H]1O2 195516812 CVGWYDBQFQBYKB-DJJHDZKBSA-N 390.476 3.001 30 1 GGEF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC=C(C(C)C)OC1 84669258 GZJZQFLMLDVBRN-NEBPJVMRSA-N 399.531 3.353 30 1 GGEF COC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCCCC3)nc2)cc1 142361408 QFVWAFFOQCHFQQ-KRWDZBQOSA-N 378.476 3.154 30 1 GGEF Cc1cc2c(cc1O)[C@](CC#N)(CCOCc1ccccc1)N[C@H](C(=O)O)C2 963547943 CHWURBUQBJPTHI-UGKGYDQZSA-N 380.444 3.015 30 1 GGEF CCN1C(=O)[C@@]2(c3ccccc31)c1c(C)nn(-c3ccccc3)c1OC(=N)[C@@H]2C#N 169691756 BKDPQXANXPGKNH-GAJHUEQPSA-N 397.438 3.343 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C#N)c4)ccc31)[C@@H]1CC[C@@H](C2)N1 101471600 SRJDLGFCKJGRDS-KSSFIOAISA-N 377.469 3.232 30 1 GGEF O=C1/C(=C\c2ccc(OCCCCCCO)cc2O)Oc2c1ccc(O)c2O 27430044 SDXICWDWNCNVCK-WOJGMQOQSA-N 386.400 3.351 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)CO 2356538986 YFIFGPUPHNBCSZ-NKGVLGIYSA-N 382.497 3.081 30 1 GGEF C=C[C@]12CN(C(=O)OCC)CC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2 2356752305 XMPQHDBGVZIIJS-HSQYWUDLSA-N 398.459 3.012 30 1 GGEF CO[C@]12CCCC[C@H]1c1ccc(F)cc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26955751 HRBIWFBRCHMSNN-RZHHEJMOSA-N 378.488 3.352 30 1 GGEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)CCC3=O)=CC2=O 15121610 KCSUDZWNTHIHKX-UHFFFAOYSA-N 376.364 3.336 30 1 GGEF biogenic NCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879450 PSKVOSFGXOQPRP-UHFFFAOYSA-N 377.271 3.041 30 1 GGEF COC(=O)c1nc(C)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897610 MCVROJSEIOZCSJ-UHFFFAOYSA-N 397.283 3.255 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428744 QNQNUYJQGHMWSE-IEGUWTFLSA-N 391.423 3.349 30 1 GGEF Cn1ccc2c(-c3ccc(OCC4CNC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772652996 PRBIJRWMLZHRQB-UHFFFAOYSA-N 387.365 3.124 30 1 GGEF CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@H]2F 1857578175 LOMMPXLFBTZENJ-BBWFWOEESA-N 383.347 3.289 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95897690 FIJJOKJIBGILHF-ZLNRFVROSA-N 388.442 3.204 30 1 GGEF N#Cc1ccc(OCCCOc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)cc1 141528212 WUAITDUFVPZLFO-UHFFFAOYSA-N 382.328 3.126 30 1 GGEF CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N/O)cc1 473227486 OXSUHSQWSLABCN-XDHOZWIPSA-N 376.434 3.247 30 1 GGEF N#Cc1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019544 NGXNWWNIZLCBTP-UHFFFAOYSA-N 375.413 3.440 30 1 GGEF CC(C)(C)c1[nH]nc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880274 IIPOMDYRTCNNGM-UHFFFAOYSA-N 380.275 3.430 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cnon3)cc2)cc1 113411431 CQKFAQRAOVQPIG-MRXNPFEDSA-N 375.428 3.229 30 1 GGEF C=CC[C@@]1(C(=O)OC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375680 WXTZEPFLTIMEIQ-NFBKMPQASA-N 395.455 3.454 30 1 GGEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C/C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O 238783777 DAQJZMZCFFUHCO-HWKJAKDBSA-N 390.476 3.455 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccnc1Br 587888808 AZZCRWMWOXYRKL-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF N[C@H](CCO)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879454 DTMLKPWVVUFBLC-LJQANCHMSA-N 391.298 3.086 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(NC2=NCCN2)ccc2nccnc12 587911738 PCKCNXDYRHCZKE-UHFFFAOYSA-N 377.835 3.063 30 1 GGEF Cc1nn2c(nc(NCCCc3n[nH]c(N)c3C#N)c3ccccc32)c1Cl 12541387 YTDFXCWAAFLEQC-UHFFFAOYSA-N 380.843 3.066 30 1 GGEF N#Cc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 1258096144 WGOORTAQXZLZTC-YVNJGZBMSA-N 397.544 3.142 30 1 GGEF C=C(C)[C@H](O)CCC(=C[C@@H](CC(C)=CCOC(C)=O)OC(C)=O)COC(C)=O 2356533674 OMBKFHNXWHDAKA-NHCUHLMSSA-N 396.480 3.024 30 1 GGEF C[C@]1(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3C(=O)C[C@@H]12 2356563868 PDDQOPSHCYJCNP-ZHFAOOELSA-N 376.449 3.085 30 1 GGEF CC(C)(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O 71329402 OVPVIDHIFIVMSL-UHFFFAOYSA-N 397.450 3.315 30 1 GGEF C=CCN(C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)OCC 587569102 FBVXEYOWPOTNJQ-MSOLQXFVSA-N 383.400 3.367 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc([N+](=O)[O-])c1O 587893765 CFPSKDBQHIUOKL-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ncc12 587885238 CSSIHJMSQQXWCS-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF O=C(N[C@@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1 13738057 QHBXTFDXKVCACS-MSOLQXFVSA-N 389.542 3.278 30 1 GGEF C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(-c4ccccc4)no3)ncn1-2 13781520 HFBRXRSNOBFVKY-SFHVURJKSA-N 393.406 3.471 30 1 GGEF COc1c(O)ccc2cc(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c12 27655136 UKOWFHFNIXJHAM-AMXDTQDGSA-N 389.411 3.013 30 1 GGEF CC#CC[C@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@H]12 100058715 CTPOHARTNNSRSR-VJDDUVOVSA-N 398.499 3.286 30 1 GGEF in-vitro C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2[C@@H](OC(C)=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 71404441 WVPPLOSRTXOZAP-GTRIHBNGSA-N 394.508 3.161 30 1 GGEF O=C1C[C@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc2ccccc2c1 40786181 GYWSTFSOYNDFSY-SFHVURJKSA-N 395.436 3.078 30 1 GGEF O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)NO 95591332 FKKNUDQXXSMJHE-CCHVVGMOSA-N 375.381 3.237 30 1 GGEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1 95555368 YOIFKTNHQMFUDH-IAGOWNOFSA-N 390.487 3.031 30 1 GGEF CC1(C)OC2=C(C(=O)/C(=N\O)c3ccccc32)[C@@H]1n1cc(-c2ccccc2)nn1 96937847 BUXXDJNNDVPMGG-JHGYQWQCSA-N 386.411 3.467 30 1 GGEF O=CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882151 MWBUCEHIMWJSIR-UHFFFAOYSA-N 376.239 3.282 30 1 GGEF Nc1cc(F)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893377 QUOAKWPWVYVFLP-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CCN(CC)CCC/N=C1\N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC 15937424 WTFYOZSZGJNBKT-FQEVSTJZSA-N 386.540 3.188 30 3 GGEF N#Cc1cccc(Cl)c1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1 169324848 WMATUPRBHATHNK-UHFFFAOYSA-N 391.818 3.290 30 1 GGEF CO/N=C1/C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 43060765 NAFCPJAGNZDFOZ-ATNJALQASA-N 393.823 3.125 30 1 GGEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H](NCc2ccc(F)cc2)[C@@H](F)C1 49034193 IMKUZWUGEOGWJS-XJTQXBNASA-N 381.426 3.439 30 1 GGEF C=C1C[C@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@]4(C)[C@H]5OCCN5[C@@H]1O[C@@H]3[C@@H](OC(C)=O)[C@H]42 255218564 HSZMQRORNAEJTB-HDBROUDFSA-N 399.531 3.484 30 1 GGEF C=CCc1cccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12 587134665 UJVWXQIBYXRIFS-UHFFFAOYSA-N 381.379 3.187 30 1 GGEF Nc1c(F)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892959 ICTHWIAOIFDQJN-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF COC(=O)c1ccc(N2CCOCC2)c(C#Cc2cc(Cl)ccc2OC)c1 587900757 RMTGOKIQZGLRSV-UHFFFAOYSA-N 385.847 3.372 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579929 GAYWWQVINOTOKB-RXVVDRJESA-N 375.384 3.205 30 1 GGEF O=C(NO)[C@H]1COC(c2ccc(OCc3ccccc3C(F)(F)F)c(F)c2)=N1 13474905 IAFKXZUKEUBOKU-CQSZACIVSA-N 398.312 3.074 30 1 GGEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OC(F)F)cc3)c2c1 1857569322 NQNNZQMNLFFUIU-UHFFFAOYSA-N 380.310 3.064 30 1 GGEF N#Cc1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1 1857759971 CATXMGHCDKCVDR-OQLLNIDSSA-N 384.438 3.494 30 1 GGEF CC(C)(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1 29133232 ZHEHWUZZTBEFJO-UHFFFAOYSA-N 375.494 3.254 30 1 GGEF C=C(C)[C@]1(O)C[C@@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@]2(C)OC(C)=O)CC1=O 2356743056 XORCRDBQZLFCPU-QKINTPNGSA-N 392.492 3.273 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@]2(C)O[C@H]2CC1 2356752612 CMMSHXJIVVKGEQ-GPHNJDIKSA-N 392.492 3.491 30 1 GGEF C#Cc1cccc(NC(=O)c2cc(OCCCCCCC(=O)NO)ccc2O)c1 84654037 ISLKJNNRZPTFNN-UHFFFAOYSA-N 396.443 3.461 30 1 GGEF C[C@H]1CCc2cc(-c3ncncc3C#N)ccc2N1C(=O)c1ccc(O)cc1O 653665223 CHWXLTDPQZWFAM-ZDUSSCGKSA-N 386.411 3.408 30 1 GGEF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)c(C#N)cc2[nH]1 587265771 SPTBULLGANSROF-VIFPVBQESA-N 377.320 3.296 30 1 GGEF COc1ccc([C@]2([C@H](F)C#N)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962764255 KYFZHFWYKXLVDD-SCTDSRPQSA-N 392.352 3.446 30 1 GGEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@]2(OC)OC[C@@]3(C)O[C@@]23CC1 2356805392 VHVKMEOAAXNUOX-BLCKVISQSA-N 392.492 3.444 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2 217050713 WJNTWPSDKYZENI-MALLOTDXSA-N 380.824 3.410 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(OC)cc2)cc1 40407505 QSZMJRUZGFSOPG-CIAFOILYSA-N 379.420 3.434 30 1 GGEF N#CC1(n2cc([C@@H](NC(=O)c3cn4ccsc4n3)C3CCCCC3)nn2)CC1 95558575 KWCJFWQNWLMVSQ-INIZCTEOSA-N 395.492 3.051 30 1 GGEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1ccc(OCCOC)cc1-2 95601938 VHINIQCUJFGLBJ-UHFFFAOYSA-N 383.492 3.387 30 1 GGEF O=C(O)CCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1 653699886 FHLXJPRIWLJGKM-UHFFFAOYSA-N 393.484 3.384 30 1 GGEF O=C(/C=C/N1CCc2c(ccnc2N[C@H]2CC[C@H](O)CC2)C1)c1ccccc1O 653887861 YNZBFOMHCJWGIJ-DUAOBZINSA-N 393.487 3.257 30 1 GGEF COc1cc(N)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878005 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COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)cc1C(F)(F)F 587913654 AXACTVMVBMQPGM-UHFFFAOYSA-N 389.782 3.415 30 1 GGEF COc1ccc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587878006 XODQVBZLKMIUJP-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF N=c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c[nH]1 587886709 PYVFHYJNFPNIEO-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(F)c(Br)c3[nH]2)C1=O 587038284 GCKLNICHCMLWGF-SECBINFHSA-N 384.230 3.257 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2oc(CO)cc2c1 587888501 LVMKDAYHFXAZEH-UHFFFAOYSA-N 389.238 3.337 30 1 GGEF COC(=O)c1cc(-c2[nH]nc3cnc4cc(OC)c(OC)cc4c23)ccc1C#N 169704844 PPAGWOOHJUUOLU-UHFFFAOYSA-N 388.383 3.454 30 1 GGEF CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O 1857573544 UODZPFZHXUXNPW-UHFFFAOYSA-N 383.448 3.324 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O 101673338 OHSMGUZDDMBFSC-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF COc1ccccc1-c1cc(-c2cccc(NS(C)(=O)=O)c2)nc(N)c1C#N 95590652 RZPPQSXTFBHRHH-UHFFFAOYSA-N 394.456 3.250 30 1 GGEF Cc1nn(CC#N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878834 AZTGARFBQSFEON-UHFFFAOYSA-N 375.259 3.041 30 1 GGEF NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587879988 AMSYWWKFGVDGPJ-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1 104030300 YWAQCHLBXSDNLH-HQMFNGAOSA-N 398.459 3.050 30 3 GGEF Cc1ccc(C2=NN=C3[C@H](F)CC4=C([C@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 1857540703 SEMIQEDIBNCCEI-WMLDXEAASA-N 393.418 3.029 30 1 GGEF CCn1cc(-c2nc(/N=C/c3ccc(F)cc3)n[nH]2)c(=O)c2ccc(C)nc21 1857569166 JKRMTAAXZARGTC-LSHDLFTRSA-N 376.395 3.400 30 1 GGEF CCCC=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@@]1(C)[C@@]21CO1 2356473626 LLGZYQNOOOCMRJ-KOSFVJEOSA-N 386.488 3.491 30 1 GGEF N#CCCCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2ccccc21 28824474 KOZSNNUPDRXPEN-UHFFFAOYSA-N 399.454 3.200 30 1 GGEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880941 HBZCKSQMOXPPDL-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587437521 GHBPBHCEYUPVHB-QRQCRPRQSA-N 394.427 3.373 30 1 GGEF COC(=O)c1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 13132135 NQQCVEIHHRVJHY-HNNXBMFYSA-N 386.839 3.376 30 3 GGEF C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC=C 13657555 SUFAEPYWQDIJAB-UHFFFAOYSA-N 391.880 3.452 30 3 GGEF CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C4=CC(=O)CC4)c3)c12 206748852 NPPFMVWKGKAIIP-UHFFFAOYSA-N 390.399 3.029 30 1 GGEF O=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2s1 28226109 HFNHAUYGBNSUGI-UHFFFAOYSA-N 396.487 3.150 30 1 GGEF CC(C)(C)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1 222979115 WWBMGKPWIHUPNW-UWWQBHOKSA-N 380.496 3.347 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)C1CCOCC1 95872035 XMBBMDRUUDORIL-YPAWHYETSA-N 380.488 3.249 30 1 GGEF CCCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@@H](c4ccccc4)N3N2)cc1 473122720 JTZVIVSTNLFICQ-IBGZPJMESA-N 389.459 3.396 30 1 GGEF CC(C)(C)OC(=O)NC1(c2nc3cc(Cl)nc(C#N)c3[nH]2)CCC(O)CC1 587236579 ATHJHBVLMUKRLO-UHFFFAOYSA-N 391.859 3.138 30 1 GGEF CN(Cc1nc2ccc3c(c2[nH]1)CCCC3)S(=O)(=O)c1ccc(C#N)cc1 586928602 GBJMVCYOXZIKOA-UHFFFAOYSA-N 380.473 3.134 30 1 GGEF CCCCCCCC(=O)NCCCc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587228807 YTPCTTGMHGKZBK-UHFFFAOYSA-N 379.526 3.376 30 1 GGEF O=C(O)CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](C#C[C@@H](O)C3Cc4ccccc4C3)[C@@H]2C1 26154952 NESUQTAFEVGEOI-XSVQEGJOSA-N 394.511 3.354 30 1 GGEF CC(C)C[C@H](NC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)NCC#N 82065371 WISRKEDTQYMZJL-NRFANRHFSA-N 392.503 3.453 30 1 GGEF N#Cc1ccnc(N=c2[nH]c(C3CC3)c(C3CCN(C4COC4)CC3)s2)c1 473160706 ZDBCVOUBHOHGIX-UHFFFAOYSA-N 381.505 3.031 30 1 GGEF NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880369 KILHWCVYJITLPB-UHFFFAOYSA-N 385.634 3.049 30 1 GGEF Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587892554 SZLFGRYWKMPYTM-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF O=CCc1ccc(C[C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962999285 VJUUGDZJKFGGDQ-CVEARBPZSA-N 379.790 3.242 30 1 GGEF CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 169289989 FPBZYYUMJANNLN-PLOVCHRTSA-N 387.564 3.357 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1 1857591562 BRWRMOSLKYGVBI-QVJAEPELSA-N 396.274 3.487 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)CO 2356538985 YFIFGPUPHNBCSZ-FBSOPKPWSA-N 382.497 3.081 30 1 GGEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@H]1OC1(C)C)COC(C)=O 40421053 PTNNKASIHILQBL-DUZLCAMESA-N 390.476 3.099 30 1 GGEF Cc1cccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1C 169708127 CMLYWAPGWQPCIU-HXUWFJFHSA-N 375.490 3.212 30 1 GGEF C=C1C[C@@H](OC(C)=O)[C@H]2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc1ccoc1 34950912 UVJSXDGDMYHLIG-OCFWJZSCSA-N 388.460 3.185 30 1 GGEF COc1cc2c(C#CCCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC 36388785 BSXUZVWXQJUTIW-UHFFFAOYSA-N 389.407 3.473 30 3 GGEF CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12 34891546 DXCPBIXBBLLGOZ-HXUWFJFHSA-N 381.428 3.488 30 1 GGEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CC[C@H](C)O)c2ccccc21 38142809 JSGXNWDDMGLTLC-INIZCTEOSA-N 376.460 3.463 30 1 GGEF CCC#CCOC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070909 VBSQQCWWYQGTFH-CQSZACIVSA-N 386.473 3.284 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC[C@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12 238746438 RRXAEZZJPPNOCX-YWAGRQFYSA-N 390.476 3.001 30 1 GGEF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C#N)cc4[nH]3)CC2)cc1 586954671 HHJSRSPHJVBMBW-UHFFFAOYSA-N 380.473 3.311 30 1 GGEF CN1CCc2cn(C)nc2[C@]1(c1cccc(C#N)c1)c1cccc(CN2CCC2)c1 963953636 BOFVXMGHNVWWFB-VWLOTQADSA-N 397.526 3.277 30 1 GGEF Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(C=O)c(=O)c1C#N 103201863 CJZMMZWBWOUIAL-UHFFFAOYSA-N 382.217 3.193 30 1 GGEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221940161 KGWZJXYUHORUBO-XARGGIHNSA-N 399.494 3.174 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2OC(C)=O 238731331 AVAGQVZSHJYDED-ZOFXXABISA-N 390.476 3.352 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C 230540732 WOQBUFGEWLXSNN-YCYMDWBLSA-N 376.493 3.044 30 1 GGEF in-vitro Cc1c(/C=C\C(=O)c2c(CO)oc3cc(Br)cnc23)cnn1C 587273164 ILUDNAOQKSUTQO-ARJAWSKDSA-N 376.210 3.021 30 1 GGEF O=C1C=CC(=C2NN=C(SCC(=O)c3ccccc3)N2Cc2ccco2)C=C1 104024781 YVBHWWWBUITQKH-UHFFFAOYSA-N 391.452 3.479 30 3 GGEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992960 LCBFROAAJLRRGE-PJCCXHTNSA-N 386.360 3.305 30 1 GGEF CC(=O)O[C@@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@@H](O)C[C@H]2C(C)=CCC=C(C)C)[C@@H]1C 2356609602 HJHGIJNGBVVBMA-GSAJCZKYSA-N 376.493 3.258 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@@H]2CC[C@@H]3O[C@@]3(C)[C@@]21C 2356673046 GJIDPWBARSOWCZ-BHLDKMMYSA-N 376.449 3.058 30 1 GGEF C=C(C)[C@H](O)[C@H](O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 198594447 HHLSDNCZICXJDV-ZWKOTPCHSA-N 386.400 3.142 30 1 GGEF COc1cc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587877748 FNMZDTVTMPTUDE-UHFFFAOYSA-N 394.254 3.427 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440448 ZSEBRFQZHCPWQB-WEBUEUPWSA-N 398.459 3.352 30 1 GGEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@H]32)C1 17352962 LLUBVGAUALLRPJ-NWUJQAFJSA-N 375.465 3.235 30 1 GGEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 20028915 DKUQQVWAFYSFQU-DUZICROTSA-N 399.443 3.409 30 1 GGEF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 40812831 KBDBECGVTNGPEN-QHHRZPEUSA-N 385.548 3.133 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)Cc1ccncc1 95797312 HOESIKAZXRTODT-FIXSFTCYSA-N 387.483 3.461 30 1 GGEF N#CCCn1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c(-c2cccs2)n1 962900539 RKAKNOVIOOFNSO-WMZOPIPTSA-N 396.447 3.353 30 1 GGEF OCCC#Cc1ccc(OC[C@@]2(Cc3cccc(Cl)c3)CCCNC2)cn1 1857588146 KVFPOMUPXTUTOY-JOCHJYFZSA-N 384.907 3.460 30 1 GGEF O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O 101658922 CNDKXGAIIABMLH-HPBCLWJWSA-N 389.289 3.371 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCC4)[C@H]3C#N)cc2)cc1 95896193 KYXPIIUGPSOMRQ-BHDDXSALSA-N 376.456 3.341 30 1 GGEF COc1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95897615 GFCHHJHQHLJENX-VJBWXMMDSA-N 399.450 3.250 30 1 GGEF C#Cc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587595094 MTBHEOBMZDLCJH-AUSIDOKSSA-N 383.359 3.183 30 1 GGEF C#C[C@@H]1CCC[C@@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151307 SWFLAEUIFSXPNH-SPKLELGKSA-N 376.478 3.408 30 1 GGEF C=CC[C@]12C[C@]34OCOC3=CC(=O)[C@@]41[C@@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356420549 FQBJZTADXLWGBG-SJXKYXSZSA-N 382.412 3.320 30 1 GGEF C=CC[C@@H]1C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@@]2(OC)CC1=O 2356349786 OAMMTVKNLCCRSI-HLVYHMRXSA-N 376.449 3.391 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1O 2356426196 ZDDYROFVYQUUSR-QJGYOZDHSA-N 378.509 3.002 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CCC=C(C)[C@@H]2OC(C)=O 2356770641 CVGWYDBQFQBYKB-DJIXWYQQSA-N 390.476 3.001 30 1 GGEF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 2356811356 BNPVOUPSLCJCPA-FWWONGRVSA-N 398.499 3.437 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnc(Cl)nn12 587890961 ZXWJNBNJKJFVFN-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF COc1ccc(O)c(C(=O)OC[C@@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 28458806 LUCHBWYFJKLKHP-LBPRGKRZSA-N 396.395 3.475 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)C=CC=C(C)CO)C1=O 2356589594 KRJVRTQHLJDFAL-WHEQGISXSA-N 384.428 3.225 30 1 GGEF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@H]32)C1 254016546 LLUBVGAUALLRPJ-IJQKITLXSA-N 375.465 3.235 30 3 GGEF COc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587878016 MJPGBIGAUSSQJO-UHFFFAOYSA-N 393.270 3.303 30 1 GGEF N#Cc1ccc(Nc2nccc(NS(=O)(=O)c3cc(F)cc(F)c3)n2)cc1 1772620476 QRBAENRTRTWLKA-UHFFFAOYSA-N 387.371 3.171 30 1 GGEF CC/N=C(\NCC)N/N=C/c1ccc(/C=C/c2cn3c(C)cccc3[n+]2C)cc1 26825561 OYBWBGVHIAQNPH-FHQWYMMOSA-N 389.527 3.152 30 1 GGEF CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@@H]4O[C@@H]4C)[C@](C)([C@]34CO4)[C@@]2(C)CC1 2356619106 TWNZVTVBOFBEQD-KBPDHXPTSA-N 386.488 3.491 30 1 GGEF COc1ccc(CNC(=O)Nc2cccc(-c3csc(N=C(N)N)n3)c2)cc1 45195534 LZTZGBHPIYQVGC-UHFFFAOYSA-N 396.476 3.045 30 1 GGEF CCNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC 587918427 REAMGLVTLLABHT-UHFFFAOYSA-N 379.865 3.055 30 1 GGEF CCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1 1857595011 BNXSDYXWLAYIAK-UHFFFAOYSA-N 378.469 3.357 30 1 GGEF Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1C#N 28192397 NUZVDYXODBWSKA-UHFFFAOYSA-N 377.429 3.250 30 1 GGEF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@@H](C)[C@@H](O3)[C@@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356714526 AFAXFXGTXQUJRU-OPHUTFBOSA-N 392.492 3.384 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCOCC1 95897865 HYENLNSJBZOUSL-BHDDXSALSA-N 394.446 3.098 30 1 GGEF C=C1C(=O)O[C@H]2/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]3O[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 238773569 KFHRWZQCLONLCX-WNVYSRJUSA-N 390.476 3.001 30 1 GGEF C[C@@H]1CCC[C@@H](N=C2NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)[C@@H]1C 1857610676 ZIPGMJXWYYGHJY-IIAWOOMASA-N 387.553 3.472 30 1 GGEF C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@]1(O)CN2CCC1CC2 3809407 AUKBHEHVTGSWSW-DEOSSOPVSA-N 381.516 3.109 30 1 GGEF CC(C)=CC[C@@H](OC(=O)c1cccnc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770180 JRJLXJZJIQCVPU-GOSISDBHSA-N 393.395 3.380 30 1 GGEF CC(=O)OCC=C1CC[C@H](O)[C@@](C)(CCC[C@H](C)C(=O)C=CC(C)(C)O)OC1 2356738589 VZSXVXIRSOUARL-XUEUYAKLSA-N 396.524 3.109 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356870718 XUAKCUKUNPSUIW-HALPLKSISA-N 398.499 3.437 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579931 GAYWWQVINOTOKB-WIYYLYMNSA-N 375.384 3.205 30 1 GGEF COc1cc2c3c(c1)O[C@@](C=O)(Cc1cccc(Br)c1)[C@@H](C2)C3=O 587419034 RJRYPWSOXBHEFV-HNAYVOBHSA-N 387.229 3.386 30 1 GGEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587877198 YCJIKPZEGDDLDG-UHFFFAOYSA-N 380.227 3.278 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c([N+](=O)[O-])c1 587895120 COMKHFUTHKANBW-UHFFFAOYSA-N 382.178 3.146 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cccn2)n1 587889927 GHCZHHLCEDBWKG-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2nc(S)[nH]c12 587897254 YLKLKTJBCYMCFT-UHFFFAOYSA-N 391.283 3.264 30 1 GGEF CN1C[C@H](CNC(=O)c2ccc(C#N)cc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 103297488 OIHGZNVTEMOEHY-AMHTUMDSSA-N 398.510 3.440 30 1 GGEF CCn1cc(-c2nnc(S)n2/N=C/c2ccccc2)c(=O)c2ccc(C)nc21 72180369 HLAPSFGJBTUHRG-SRZZPIQSSA-N 390.472 3.154 30 1 GGEF C[C@@H]1CC/C(=N\Nc2cccc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21 40466480 NUJXFYUASPQEIU-MFGCIEOTSA-N 380.326 3.131 30 1 GGEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O 32067566 UNANGSVPQLIDNW-QLEMLULZSA-N 388.460 3.250 30 1 GGEF biogenic COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@@H](O)CC/C=C/C(=O)C2 299821404 LUNPQPBTPNQDSU-JZYUNNQISA-N 382.840 3.202 30 1 GGEF COc1cccc(OC/C(=N\NC(N)=S)c2ccc(Br)cc2)c1 473113311 IPZIWEFWEHEKIC-XDJHFCHBSA-N 394.294 3.074 30 1 GGEF O/N=C/c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2ncccc12 653704590 HDZYPLNQDGTGHS-LIMNOBDPSA-N 386.337 3.492 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccccc2Cl)C1 1857588407 JAWFXPBEAHRBLG-UMMGLKEPSA-N 377.897 3.302 30 1 GGEF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCC#N 4207546 LBSBRAVMPRKCGZ-MJGOQNOKSA-N 383.835 3.470 30 1 GGEF CN(C)CCO/N=C1\CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12 27192004 AIISYGZXILMWBQ-HEIQEMHJSA-N 392.584 3.295 30 1 GGEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)s2)C1=O 138241982 RCOHGHOJUKEVII-UHFFFAOYSA-N 376.455 3.210 30 1 GGEF CCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C)O1 139425252 URORQPMTQDJIPF-HXJXPZHGSA-N 379.504 3.314 30 1 GGEF C[C@@](CCc1ccc(-c2ccc3[nH]ccc3c2)cc1)(C(=O)NO)S(C)(=O)=O 145315199 ZQWXJRYACXVYDY-HXUWFJFHSA-N 386.473 3.076 30 1 GGEF C=CCN1[C@@H](CC(C)C)COc2cccc(N3CCSCC3)c2S1(=O)=O 96020509 JACOEXWSWHRIKZ-INIZCTEOSA-N 396.578 3.224 30 3 GGEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)OCC(=O)OC(C)(C)C 299841245 YTLMPHWVHUMIAV-SPTCMTKZSA-N 378.465 3.050 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F 587916228 GPHGAOCPIGBWSB-MRXNPFEDSA-N 375.783 3.205 30 1 GGEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 169313949 MGKUIGIGPUEYOC-TYWLRARWSA-N 382.500 3.277 30 1 GGEF NC(N)=NC(=O)N1Cc2c(-c3c(F)cc(F)cc3F)ccc(F)c2C2(CC2)C1 203411861 DLSIAYGLZBZDFG-UHFFFAOYSA-N 392.356 3.151 30 1 GGEF C/C=C(\C)C(=O)[C@@H](CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13 103195067 TUGFWGXRDRSBQN-QHKMVGIOSA-N 399.450 3.303 30 1 GGEF CC(=O)OC[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 118932753 QFXMMLCXOVKRRP-WWSUJNAZSA-N 388.504 3.397 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@H]4C3)nc2)cc1 113409495 ZOQPVJFYMDXYGH-PDIWNELESA-N 388.515 3.180 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2ccccc2)cc1 40873830 AASWQYZCODNYNZ-OEAKJJBVSA-N 377.448 3.145 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2c(c1)CCNC2 587896716 XJONOABSSKYPTC-UHFFFAOYSA-N 391.273 3.489 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC[C@@H](O)C(=C)CCC[C@H](C)[C@H]2OC(C)=O 15157071 OOHDDUMWAHQLNE-XYLNTWQVSA-N 392.492 3.081 30 1 GGEF COc1ccc(/C=N/n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1 73159212 HHCMLBXLMWGRBQ-SSDVNMTOSA-N 393.834 3.435 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(C)=O 33830715 RLFYIIYBXGSPOM-PHVSSLGGSA-N 392.492 3.432 30 1 GGEF biogenic,in-vitro COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)CC/C=C(\C)CO)C1=O 33954406 CHECMYQEPPEBEW-KOYXELSNSA-N 386.444 3.449 30 1 GGEF in-vitro C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2OC(=O)CC(C)C 14407413 VZNFGMWFDBTXKT-VZSDOWLISA-N 392.492 3.432 30 1 GGEF biogenic COc1cc(NS(C)(=O)=O)cc(OC)c1Oc1ccc(C#N)c(Cl)c1 653873765 ALBDCSZUIZWSIO-UHFFFAOYSA-N 382.825 3.393 30 1 GGEF NCc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879469 FBMRFABAFULFLA-UHFFFAOYSA-N 392.242 3.071 30 1 GGEF COC1=C(OC)[C@]2(C=C(C)C1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587806380 AEZJEEWJWWBDJY-XTZNXHDOSA-N 396.256 3.351 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N(C)C3CCCC3)nc2)cc1 113409397 TYKWCCBNJUQBLJ-QGZVFWFLSA-N 376.504 3.322 30 1 GGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2c(C(=O)OCC)cc(OC)cc12 2356570385 GXBWKFQJYXUWAB-BGXPRYDISA-N 396.487 3.350 30 1 GGEF O/N=C1/C[C@@]2(N3CCOCC3)[C@H]3CC/C(=N\O)[C@@H]2C[C@]1(Cc1ccccc1)C3 195514518 QNEAMANBFQKGEZ-BCBRPJIISA-N 383.492 3.171 30 1 GGEF CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069602 OZPJJAUUELFAMZ-GOSISDBHSA-N 380.444 3.459 30 1 GGEF CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1 142365137 DGJSFHMFYKOGDA-ZDUSSCGKSA-N 376.382 3.438 30 1 GGEF CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2cccc(OC)c2)[C@@H]1C#N 95871665 YNNCCZKNVCPHMY-PWRODBHTSA-N 379.460 3.134 30 1 GGEF CC[C@H](C)[C@@H](O)[C@@H](CCC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 238739357 JNHPBAOKJPVXPD-HLMBZOQJSA-N 398.496 3.397 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)O)c1 587904725 VMDCKRUPXPWEOL-SFHVURJKSA-N 383.831 3.324 30 1 GGEF COC(OC)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888570 OTQUZVOCDPSHMG-UHFFFAOYSA-N 393.270 3.390 30 1 GGEF N#Cc1cccc2c(O[C@H]3CC[C@H](CNC(=O)c4ccon4)CC3)ccnc12 1772592379 CZSVKYOFKOKXIO-KOMQPUFPSA-N 376.416 3.462 30 1 GGEF COC(=O)c1ccc2nc(-c3cnc(C)[nH]3)c(NCc3ccc(C#N)cc3)n2c1 1857577983 NRTYFPIAPHHUGZ-UHFFFAOYSA-N 386.415 3.303 30 1 GGEF COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc([N+](=O)[O-])ccc1O 1857636636 FVCVJIOTLQOHIO-INIZCTEOSA-N 386.404 3.077 30 1 GGEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1 1857770026 HNNNNCJHQALGTE-ONEGZZNKSA-N 394.387 3.365 30 1 GGEF C#CCn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21 101785474 NVTRRXDBSKXYAG-KRUHZOQQSA-N 386.411 3.420 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(Cl)nc3)n1)CC2 113846179 GUSIXONWBMQKIS-INIZCTEOSA-N 395.850 3.280 30 1 GGEF CC(C)=CC[C@H](OC(=O)c1cccnc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770182 JRJLXJZJIQCVPU-SFHVURJKSA-N 393.395 3.380 30 1 GGEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCCC(=O)NO)CC2)cc1 73129892 SHANCBKSPMUJDL-UHFFFAOYSA-N 382.526 3.061 30 1 GGEF CCC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O 238732417 RHTHBCVSUTVZBX-GAJHUEQPSA-N 383.488 3.446 30 1 GGEF Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1 299862708 NPUOTDOSOBIIIR-BJKOFHAPSA-N 389.451 3.231 30 1 GGEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(C(=O)OC)n1)CC2=O 587489101 SAMRRUBCQJAJFY-NRFANRHFSA-N 380.400 3.301 30 1 GGEF COc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587878217 RSXUSMORFSIJOM-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(Cl)cc1)C(=O)OCC 8681083 NVARRWMJOCLJGV-RGVLZGJSSA-N 377.828 3.279 30 1 GGEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccco2)cc1 100447286 YPQVDPVTVLJMNP-OSOLSZNYSA-N 397.427 3.279 30 3 GGEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)O[C@H]4OCC 2356803404 XBJXAQOLFVUVAI-WQMAJOMYSA-N 378.509 3.449 30 1 GGEF CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2sccc2c1 73169696 LSURBVCXYPJWOW-QGZVFWFLSA-N 398.550 3.468 30 1 GGEF N#Cc1cc(S(=O)(=O)Nc2ncccn2)ccc1Oc1ccc(F)c(F)c1 473201192 WLGQMOXVSUIIPE-UHFFFAOYSA-N 388.355 3.220 30 1 GGEF N#Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n[nH]c12 587890357 BZFIBSNJIMUGHH-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF CN(C)C(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879934 LJGNVBUDRZRUHA-UHFFFAOYSA-N 389.282 3.406 30 1 GGEF O=C(Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O)NOCc1ccccc1 12352723 NQSXLQDSUVJXKV-YDZHTSKRSA-N 392.411 3.345 30 1 GGEF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2ccc(C#N)cc2)cc1 169303952 NUEJTAQXVQDRGW-UHFFFAOYSA-N 392.440 3.315 30 1 GGEF CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(=O)OC)[C@H](C)O)C1 1857560759 VKZNVVXTSDTIDC-YRPNKDGESA-N 398.588 3.314 30 1 GGEF CC(C)(C#Cc1ccc([C@H]2Nc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O 1857637100 IVMRYBRYNPGRCB-QGZVFWFLSA-N 380.448 3.235 30 1 GGEF C=C(C)C=Cc1ccc2c(c1O)[C@](O)(c1ccc(OC)cc1)[C@H](OC)C(=O)N2 2356420146 QBZBACCGHXCJIP-IFMALSPDSA-N 381.428 3.193 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@@H](C)O)C1=O 2356504456 SAVBYHHROQZLEY-BDITXRPFSA-N 387.520 3.458 30 1 GGEF CC1=C(O)C(=O)[C@]23[C@H](C)CC[C@@H]2[C@H](C)CO[C@@]32Oc3cc(O)cc(CO)c3C=C12 2356848075 PCFXNYBHUVSXEK-JOGNMYSJSA-N 398.455 3.470 30 1 GGEF N#Cc1cc(Cl)c2[nH]c(-c3nccnc3I)nc2c1 587185997 CJCPJPJWEQDOSY-UHFFFAOYSA-N 381.564 3.150 30 1 GGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(C#N)ccc12 587793723 KTNQGYWOLODXDL-YYSFKGJASA-N 386.224 3.190 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)O)n1 587889767 AVJAQYSUCFROFC-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356811358 BNPVOUPSLCJCPA-YHDGVBRUSA-N 398.499 3.437 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H](CO)N1C(=O)C1CCC1 95896071 OSHHDPKESHRUEH-XPWALMASSA-N 388.442 3.204 30 1 GGEF CCO[C@H]1C2=C(C(=O)[C@]3(C)C(=O)C=C(C)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O 238756767 FUCXDKONOSGQMZ-XMNOWBNGSA-N 384.472 3.174 30 1 GGEF CCN(CC)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887709 ZFKIGMWQYZOBNW-UHFFFAOYSA-N 391.302 3.340 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccccn1 587880564 RIKDRIZCQFWRAR-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF Cc1nn(-c2ccccc2)c(C)c1/C=N\n1c(S)nnc1-c1ccncc1 15988024 DYPXGFTVAJPWLY-MTJSOVHGSA-N 375.461 3.314 30 1 GGEF C[C@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O 169368119 UGIUMAONBACZQP-SHHFMVBBSA-N 391.464 3.095 30 1 GGEF Cc1ccc(C2=NN=C3[C@@H](F)CC4=C([C@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 1857540704 SEMIQEDIBNCCEI-YOEHRIQHSA-N 393.418 3.029 30 1 GGEF CCc1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1 170124777 NZDHWXCIDIKWKY-UHFFFAOYSA-N 397.280 3.271 30 1 GGEF N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OCC1CCC1 218385043 HGXOGENWAIQBNI-UHFFFAOYSA-N 390.447 3.127 30 1 GGEF Cc1cc(C#Cc2nc3c(F)cnc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587261835 IYCLRPOWOSOYEG-UHFFFAOYSA-N 375.157 3.476 30 1 GGEF COc1cc2c(cc1C(=O)NO)CC[C@@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857565912 LAIWLYMFOIPKQL-XMSQKQJNSA-N 381.476 3.267 30 1 GGEF COc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1 1857617539 BDBGHPMFNSTXPR-QZQOTICOSA-N 382.441 3.132 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)CC=CC(C)(C)O)C1=O 2356383132 BOPUOIHQJXMJIR-AMXDTQDGSA-N 386.444 3.447 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356611580 BNMPGZXXANYEBO-KFFFPCEGSA-N 388.460 3.414 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)C4CCC4)[C@H]3CO)cc2)cc1 95896191 KYXPIIUGPSOMRQ-FDFHNCONSA-N 376.456 3.341 30 1 GGEF COc1cccn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587890918 YXNCBLRMOLENAE-UHFFFAOYSA-N 388.254 3.360 30 1 GGEF C#CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767090 IAKPHCRMDVGEBO-FKIZINRSSA-N 399.263 3.346 30 1 GGEF CC(C)(Oc1ccc(Br)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 586997420 WWYWDJNYNGFMCK-UHFFFAOYSA-N 383.209 3.173 30 1 GGEF COC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2[C@](C)(C(=O)OC)CCC[C@]12C 2356615208 ZMRJLIHLGUOEPR-XAKYZHLCSA-N 392.492 3.276 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@@H]12 2356635494 ZSVSIVPCUGBQGA-SAKJOGAUSA-N 392.492 3.082 30 1 GGEF O=C(O)CCCC=CC[C@H]1[C@H](C=CC(=O)CCc2ccccc2)[C@H](O)C[C@H]1O 2356711958 HHEYLKRDELKWGI-FNAHDJPLSA-N 386.488 3.304 30 1 GGEF O=C(/C=C/c1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1)NO 35050404 PPCLQOJNJRFAIP-ZHACJKMWSA-N 379.441 3.248 30 1 GGEF C=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N 45167572 LMTFIZFOYIOSQJ-UHFFFAOYSA-N 393.285 3.288 30 1 GGEF C#CCN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 40975747 WSMDUFXNRNQYMR-UHFFFAOYSA-N 386.434 3.245 30 1 GGEF CS(=O)(=O)c1ccc(-c2cccc([C@@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1 96916830 TYYRMBXTSJLKGU-FQEVSTJZSA-N 382.437 3.236 30 1 GGEF Cc1ccc(C(=O)/C=C/c2ccc([C@H]3N=C(N(C)C)NC(=N)N3)cc2)c(C)c1 1857771713 VAFPYEOZEFSNKJ-GPVYEGESSA-N 375.476 3.243 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2CC[C@H](C)C[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O 2356332735 JKLSVNLLSFWULH-WFDFBAKTSA-N 387.520 3.411 30 1 GGEF CC(C)(C)c1nc2cc(S(=O)(=O)CCC#N)ccc2n1CC1CCOCC1 29046549 DBDACIKZCRHEIT-UHFFFAOYSA-N 389.521 3.448 30 1 GGEF CC(=O)N[C@@H]1C=C(C)C=C[C@H](O)CC=C(C)C=C[C@@H](O)CC=C(C)C(=O)[C@H]1C 2356668582 UTURGGMCWRWPTG-BDKRGJGYSA-N 387.520 3.163 30 1 GGEF CCCCCCCCCCCCCCO[C@H](CNC(=N)N)Cc1nnn[nH]1 43273860 FJQWRUHFEGKHGY-KRWDZBQOSA-N 381.569 3.312 30 1 GGEF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(C#N)cc(Br)c2[nH]1 587093797 GXZYEFIAAHNYKF-LURJTMIESA-N 375.148 3.327 30 1 GGEF CC1=C[C@]2(CC(C)(C)C1=O)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962648006 WAYPTQXVHDPHAC-GOTSBHOMSA-N 378.472 3.474 30 1 GGEF COC(=O)C[C@@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]12C 169529866 ZMRJLIHLGUOEPR-CUTPAOIFSA-N 392.492 3.276 30 1 GGEF CSc1cccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 169708114 XGWAPHKEVYMWBD-IBGZPJMESA-N 393.530 3.317 30 1 GGEF C=C1C[C@H](c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1=O 3981531 OSODQJGOYAOQOV-LJQANCHMSA-N 377.396 3.296 30 1 GGEF CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN([C@@H]2C#N)[C@@H]13 101014348 FZCZLOFDJGNUSG-DKHNVOEFSA-N 393.487 3.156 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)c2ccc(C#N)cc2)C=C1C 2356531419 YOIRHZCSFGGKJX-BDTNDASRSA-N 391.515 3.282 30 1 GGEF C=C(CC=C[C@H](C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)C1=C(O)C[C@H](C)OC1=O 2356538646 MFAWEONLRJRJLC-MMMWYMCRSA-N 394.464 3.094 30 1 GGEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc3ccc(Cl)cc3c(=O)[nH]2)[C@@H]1O 40950373 AYPWXHGLNPLZDC-SJORKVTESA-N 396.834 3.133 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1 95898098 GMLMGXOKFZUTJK-AOHZBQACSA-N 387.483 3.461 30 1 GGEF N#Cc1cc(F)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587891637 DAJDAZBTPJGYTJ-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF CCOC(=O)[C@H]1Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2NC1=O 587908176 VCLCSLYCIFYPHS-KRWDZBQOSA-N 383.831 3.422 30 1 GGEF N#Cc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1857758923 UEVLDXYDFXGRML-FEEIMYBTSA-N 394.477 3.455 30 1 GGEF COc1ccc(O)c(C(=O)OC[C@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 101021148 LUCHBWYFJKLKHP-GFCCVEGCSA-N 396.395 3.475 30 1 GGEF Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(C)c3ccccc31)C1=C(CC(C)(C)CC1=O)O2 199741567 LGACJMZFLFULEI-QHCPKHFHSA-N 391.423 3.246 30 3 GGEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 253677865 MVSNUOQYIMBCLK-HQRXTUECSA-N 390.520 3.412 30 3 GGEF COc1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889783 AWZUGNZEKHLGII-UHFFFAOYSA-N 379.243 3.116 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(C#N)cc1 169349999 ZWPBIYJBGCOGIG-DUXRQXQSSA-N 395.455 3.143 30 1 GGEF CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1C#N 95897890 AWRYHAWADZBOAG-PWRODBHTSA-N 379.460 3.134 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1 95604100 FUCQZHVZFGOCPU-VABKMULXSA-N 388.442 3.204 30 1 GGEF CC(=O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894294 XPPXDJIDJCGZOP-UHFFFAOYSA-N 379.218 3.441 30 1 GGEF CCNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880414 ZJUBXOAPGICKST-UHFFFAOYSA-N 389.282 3.454 30 1 GGEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@H](CS)CCCc1ccccc1 13449860 HZUPSRUQNULXMU-HNNXBMFYSA-N 379.503 3.441 30 1 GGEF Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccccc1 34517392 JPPOUTPIWIFHEQ-OAQYLSRUSA-N 399.498 3.066 30 1 GGEF CS[C@@H](C)C[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065102 FBODSGFQLYZALF-JQHSSLGASA-N 391.537 3.477 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95877906 AKDQVLRZZKCBPR-RZFNWQHOSA-N 378.447 3.312 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C[C@@H](C)C(=O)O)cc1 587917486 KRCFKPAXSMMPNV-CYBMUJFWSA-N 392.860 3.243 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1[N+](=O)[O-] 587887626 VSNHGIGGTGACQY-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF Cc1nnc(-c2ccncc2N2CCC(C(=O)N3CCC[C@]3(C)C#N)CC2)s1 1857593358 FTJOKWWGXIVPNE-HXUWFJFHSA-N 396.520 3.030 30 1 GGEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccncc5)C[C@@H]3N4)cc2)c1 100106391 JOKQVWKPGNRWAO-FVRPBGSPSA-N 394.478 3.129 30 1 GGEF O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(C(F)(F)F)cc1 103192758 KZAUOPVLQVFIFH-UHFFFAOYSA-N 382.342 3.487 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O 2356737868 XIPCRMWPXWHXFY-UTNDXIFNSA-N 378.509 3.002 30 1 GGEF CS(=O)(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 586950796 MLTDRVFGZMPTJF-UHFFFAOYSA-N 380.351 3.492 30 1 GGEF C=CCOc1ccc(OCC=C)n1-c1cc(C(=O)O)ncc1Br 587939218 JFEAWEFPJYAEBV-UHFFFAOYSA-N 379.210 3.463 30 1 GGEF N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CC1 205102706 NDBRXRRLFKEWFF-UHFFFAOYSA-N 381.439 3.234 30 1 GGEF C/C(CC(=O)Nc1nnc(-c2ccc(O)cc2)s1)=N\c1ccc([N+](=O)[O-])cn1 103193923 YIMIPYRQUXYBPM-VXLYETTFSA-N 398.404 3.335 30 1 GGEF N#Cc1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 64235809 WAJOIUMBBNDPHS-UHFFFAOYSA-N 394.390 3.006 30 1 GGEF N#Cc1nc2[nH]ccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880587 SGVORCFSMKNHTG-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF CN(C)/C=C1\C(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332230 CTLOJFAROMZKCJ-MRLNFSDASA-N 381.403 3.437 30 1 GGEF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Cl)nc(C#N)c2[nH]1 587266936 QOHUNIQWPJJWNH-ZETCQYMHSA-N 387.743 3.472 30 1 GGEF CC(=O)C(=C1SCCCS1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962913143 QRWLTXBDWQQLIT-KSSFIOAISA-N 381.494 3.311 30 1 GGEF O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O 1772614228 MAYNTTXPWGCILG-UHFFFAOYSA-N 376.149 3.477 30 1 GGEF Cc1ccc(C(=O)C(=C2NCCN2)c2c(Cl)c(F)c(C#N)c(F)c2C#N)cc1 45336822 OTACIQGOMQLPMD-UHFFFAOYSA-N 398.800 3.414 30 1 GGEF CC(=O)NC(=O)[C@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccc(C(F)(F)F)cc1 95807822 MTAPZUWOPDHQJR-IUDXMDPDSA-N 376.334 3.466 30 1 GGEF COCCn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587879061 HPBGKOLXULLWJG-UHFFFAOYSA-N 394.302 3.164 30 1 GGEF CC[C@]1([C@@H]2C(=O)C=C(C)OC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587832280 JFAWAJGZAOIPHP-ORCHDJNQSA-N 396.256 3.374 30 1 GGEF N=c1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c[nH]1 587886176 FPHPZRJOPRQSSH-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF O/N=C(\NC[C@@H]1CCCO1)c1cccnc1Oc1c(F)c(F)cc(F)c1F 72186637 SYGAKUZBSUVXLU-VIFPVBQESA-N 385.317 3.335 30 1 GGEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H]1CO 95869270 PNKXBFTWOVMUMI-UEVCKROQSA-N 387.483 3.336 30 1 GGEF Cc1cccnc1[C@@]1(c2cccc(C#N)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916437 DSLRTAODIYDLRF-REWPJTCUSA-N 387.414 3.292 30 1 GGEF COC(=O)C1=C2C=C(C)OC=C2[C@](C)(O)/C1=C/C(=O)[C@@H](C)CCCCCCO 14696178 WGHKHGDABDZHGB-JVEVTSHPSA-N 390.476 3.113 30 1 GGEF COC(=O)c1ccc(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2Cl)cc1 28455884 ZDNJJNJISXPLQS-UHFFFAOYSA-N 388.228 3.474 30 1 GGEF CO[C@@]12CCCC[C@@H]1c1ccc(F)cc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26955723 HRBIWFBRCHMSNN-JZECTIDQSA-N 378.488 3.352 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C=CC(=O)[C@H](O)CC1 2356606075 BVKOTAZOMFVYMH-XWWFGKQJSA-N 399.531 3.141 30 1 GGEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)[C@H](OC)O[C@@H](OC)[C@H]12 2356818037 DPXXDQSBLSMEGK-XGAGZNTDSA-N 378.509 3.495 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCC4)[C@H]3C#N)cc2)cc1 95896187 KYXPIIUGPSOMRQ-BDTNDASRSA-N 376.456 3.341 30 1 GGEF C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2 145583936 BDQZBWJOZWIRHU-BVSLBCMMSA-N 375.428 3.096 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@H]3CO)cc2)cc1 95896186 KYXPIIUGPSOMRQ-BHIFYINESA-N 376.456 3.341 30 1 GGEF N=c1[nH]c2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587896163 OIFKZGQHYRPOFI-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCOCC3)cc2O)cc1 1772606915 CYWXKBMBRHHBKW-BJMVGYQFSA-N 396.443 3.185 30 1 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CCC1=O 40391269 RPKHAXXJGNCVSE-LHTCVZJESA-N 376.493 3.308 30 1 GGEF COc1ccc(/C=C/C(=O)c2cc(CN3CCOCC3)c(OC)cc2O)cc1 40918663 IRJIWVPDCZSMBW-VMPITWQZSA-N 383.444 3.138 30 1 GGEF C#CCOc1cc([C@@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)ccc1OC 101895544 RMXLOZBISNPHAP-FQEVSTJZSA-N 391.379 3.454 30 1 GGEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCN(C)C)c2ccccc21 28569966 UOLGNQXDHOHYJH-UHFFFAOYSA-N 375.476 3.253 30 1 GGEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@H]2F)C1=O 53006974 UKSFSVDAAWLYGY-MSOLQXFVSA-N 390.361 3.124 30 1 GGEF N#Cc1ccc(C(=O)C[C@]2(O)c3ccccc3-n3c2nc2ccccc2c3=O)cc1 473085153 VOPINZWJALDEDE-DEOSSOPVSA-N 393.402 3.080 30 1 GGEF NC(=S)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895397 DFPPLVRACZIFPA-UHFFFAOYSA-N 377.296 3.338 30 1 GGEF CN(C)/C=C1\C(=O)CC[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962636383 NTTCAXXXIAFFAG-JKMNCXGHSA-N 387.527 3.437 30 1 GGEF COc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 66259875 NJOUYROALUIOFM-UHFFFAOYSA-N 397.478 3.452 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@H]12 2356481199 HWDPMGWYCSSUGU-XQDQSHOXSA-N 392.492 3.082 30 1 GGEF C=C1[C@@H]2C(=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@@H]23)C[C@H]1OC(=O)CC(C)C 2356654047 VMZPMJZNNBIDDN-KRZXBLKESA-N 388.460 3.272 30 1 GGEF C=C1c2c(ccc3c2OCO3)CCN(C)[C@@H]1c1cc2c(cc1C(=O)OC)OCO2 2356848727 PHYBDOMOFCMYJM-FQEVSTJZSA-N 395.411 3.173 30 1 GGEF N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1 82158226 YWYHWXBABMENQU-UHFFFAOYSA-N 384.439 3.384 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)c1cccnc1 95897877 SBKQYWOTNLCGOO-BHIFYINESA-N 387.414 3.380 30 1 GGEF O=Cc1cccc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880263 VCZPOSNYPHIUKQ-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(=N)[nH]cc2C(=O)O)cc1 587906544 KBNJXTJSAIFWBI-UHFFFAOYSA-N 379.803 3.316 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2c(Cl)nnc2c1 587891292 WYERLPNUAUHKHF-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF O=C(CCCCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO 28528057 DLKFRKYWOFVIRQ-UHFFFAOYSA-N 375.494 3.299 30 1 GGEF CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C[C@H](C)O)OC=C2C1=O 2356716905 BIATXOJBBJSKDT-RXDHQFPFSA-N 376.449 3.008 30 1 GGEF CC[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 261179646 VSQPNZDSQUXZGW-GUDVDZBRSA-N 387.501 3.244 30 1 GGEF O=S(=O)(c1ncccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(F)(F)F 587126400 ACPAGLDNAZLFGO-UHFFFAOYSA-N 399.247 3.475 30 1 GGEF Cc1cncc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587088821 CPXLSNXYRUAOJH-UHFFFAOYSA-N 377.191 3.349 30 1 GGEF CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CC)C1=O 1772627652 DTIKZCZWZVTDEW-SFHVURJKSA-N 396.576 3.025 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)/C=C/C=C(\C)CO)C1=O 15221972 KRJVRTQHLJDFAL-RHLQBWKRSA-N 384.428 3.225 30 1 GGEF in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCCC(F)(F)F)nc2)cc1 113411720 FTGDHOMMZRUQSG-CQSZACIVSA-N 390.409 3.308 30 1 GGEF O=C(/C=C/c1ccc2c(c1)[C@H](O)CC1(CCN(Cc3ccccc3)CC1)O2)NO 73224750 HVBDDBUKWJWNSG-FHVRUZERSA-N 394.471 3.056 30 1 GGEF N#Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)cc2)cc1 73298015 QOSYXUMQDCFJBA-NFQUHZNNSA-N 385.423 3.346 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(OC)c4)cc3[C@@H]21 95877734 HRPDRVZGBDOZHJ-WNOPAQSVSA-N 390.483 3.181 30 1 GGEF C=C(C)[C@H]1Oc2cc(OC)c(C(C)=O)cc2[C@@H]1OC(=O)/C(=C\C)COC(C)=O 238731006 VNPPJKYMEPSMRI-CDVIMESPSA-N 388.416 3.329 30 1 GGEF CCc1ccc2c(c1)[C@]1(NCCc3c(C)ccnc31)c1cc(C#N)c(N)nc1O2 963073473 VFAHGASZTOYLSJ-QHCPKHFHSA-N 383.455 3.345 30 1 GGEF C[C@@](O)(C#Cc1cccc(-n2cc(Cl)c3c[nH]c(=N)nc32)c1)c1nccs1 1857559782 CSNSYLOGBJIUCW-LJQANCHMSA-N 395.875 3.202 30 1 GGEF COc1cc(/C=C/C(=O)c2c(C)n(O)c3ccccc3[n+]2=O)cc(OC)c1OC 138256104 AOYIVWNYGQRTJO-MDZDMXLPSA-N 397.407 3.023 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c2cnccc12 587888678 QFBUQEWAJYNLNB-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] 587877879 VJAKAYYAMIPNNP-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] 587893297 PZBTUDYAPXHMSI-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N 13676595 XQLNGZGAQZEDSJ-IBGZPJMESA-N 379.460 3.429 30 1 GGEF C=CCc1cc(CCCCCC(=O)OC)ccc1C#C[C@]1(O)CN2CCC1CC2 3809414 XRZORRQLEUYYNV-VWLOTQADSA-N 395.543 3.499 30 1 GGEF C=C(C)COC1=CC(=O)/C(=C2/N=C(N)NC(C)=C2Oc2ccccc2OC)C=C1 100444049 YDUQIAJPOIBXAU-CAPFRKAQSA-N 393.443 3.093 30 3 GGEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1C[C@@H](OC(C)=O)C(=C)[C@H]12 2356494597 JBDONQKFZUGHPT-HMGBVJPOSA-N 386.444 3.046 30 1 GGEF C=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@H](C)OC)c3)C=C21 148965107 PIQQUZGHEORYDI-HNNXBMFYSA-N 376.460 3.310 30 1 GGEF C[C@]12C(=CC(=O)C[C@@H]1O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253853877 QSSKWSLARRHYAM-WBOUQOQDSA-N 382.500 3.277 30 1 GGEF CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C 587396448 KZTJXUJHAHVJBU-NRFANRHFSA-N 381.432 3.473 30 1 GGEF N#Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCO2 587886201 KVZWLHWKNLTGNV-UHFFFAOYSA-N 387.222 3.304 30 1 GGEF CCOC(=O)[C@@H](C)SC1=NN/C(=C2/C=CC=CC2=O)N1c1ccc(C)cc1 104008718 MUQJXJZZDMDRTG-ZFDMEJTGSA-N 383.473 3.267 30 3 GGEF CON/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@@]1(C)CC(C(F)(F)F)=NN1 28821062 OHHAAWRVFIONQS-CYBMUJFWSA-N 393.291 3.428 30 1 GGEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H](O)[C@@]2(C)CC[C@H]1O2 2356770640 CVGWYDBQFQBYKB-CFBOQIOASA-N 390.476 3.001 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)c(O)c(OC)c2)ccc1O 210849186 JXWBSNFQYIMYKL-XOKGJFMYSA-N 384.384 3.076 30 1 GGEF CCCCCCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1 43706247 NHOFNSUYRWYMES-LJQANCHMSA-N 380.554 3.458 30 1 GGEF N=c1[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc2o1 587895727 KGONJYBASHXKQZ-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c([N+](=O)[O-])c(F)c1 587891925 ICJWHHNFOIGPAC-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF N#Cc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188085 NGKKHNGGKBTBKY-UHFFFAOYSA-N 385.168 3.354 30 1 GGEF CN(C)CCO/N=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13809033 QMFSFBKEEUVYRQ-FSEIELGUSA-N 392.584 3.439 30 1 GGEF O=C(O)C[C@H]1SC(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O 1857560086 FLHNTXKNQKOYQV-BTZNOAQDSA-N 392.440 3.231 30 1 GGEF CCCCOc1ccc(C(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)cc1 1857580962 IGDLRVINDZVIJS-MDWZMJQESA-N 384.432 3.246 30 1 GGEF Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2 118090753 OBSKVOBXRPKVLG-UHFFFAOYSA-N 380.477 3.004 30 1 GGEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CO)s1 28821894 OMFHWMCQIMSSCM-AWEZNQCLSA-N 388.489 3.339 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1O 587878499 HRRDSWHVJQTCRH-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)c2c(c1)CCO2 587886217 LDIWXATXSQHYBW-UHFFFAOYSA-N 390.266 3.131 30 1 GGEF CCOC(=O)[C@H](O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)OCO2 587910170 MUCWEPJTEVFJAE-GOSISDBHSA-N 388.803 3.074 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@@H]12 2356382122 NIDWPWZFCXNRLD-HYSHPYSWSA-N 390.476 3.494 30 1 GGEF COc1cc2cc(CCOC(=O)c3ccc(C#N)cc3)oc(=O)c2cc1OC 36388706 KTWFONFSVSPFAA-UHFFFAOYSA-N 379.368 3.081 30 3 GGEF C=C(C(=O)OCCCN1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73315051 VWJPYHQPPVLKSX-DBVUQKKJSA-N 388.552 3.065 30 1 GGEF C=C[C@]1(O)c2ccc(C(=O)N3CCN(C)CC3)cc2Oc2ccc(Cl)cc21 45356648 KRFTWIGDDOPHGW-NRFANRHFSA-N 384.863 3.255 30 1 GGEF CS[C@H](C)C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065099 FBODSGFQLYZALF-NJAFHUGGSA-N 391.537 3.477 30 1 GGEF N[C@H]1COc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884628 OXICEQSLQWRELO-KRWDZBQOSA-N 375.255 3.096 30 1 GGEF O=C(CCCCCCNC(=O)c1cc2cc(Br)ccc2[nH]1)NO 13490063 BTXTXCJNBCOTSR-UHFFFAOYSA-N 382.258 3.116 30 1 GGEF N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl 3814713 RWFQVGQYGYLUOT-UHFFFAOYSA-N 393.255 3.365 30 1 GGEF CCCCCC(=O)NCCC[N+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C 28973437 HQGLTMUVZGGYQH-ACMNECOWSA-O 377.549 3.476 30 1 GGEF CN(C)CCO/N=C1\CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12 27191992 AIISYGZXILMWBQ-OITTWLBUSA-N 392.584 3.295 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)nc1Cl 587881158 HOUPKTNRRPYFSW-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(N2CCOCC2)c2c(n1)CCCN2 587913273 MNEBITWTDQZRBF-UHFFFAOYSA-N 383.879 3.338 30 1 GGEF Nc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCO2 587886713 VRUXUSZYGYPPOX-UHFFFAOYSA-N 377.227 3.015 30 1 GGEF COCCOc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880482 NPVZFCUCXQMZQQ-UHFFFAOYSA-N 393.270 3.124 30 1 GGEF Cc1cc(N(C)C)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887550 RNFUGLNDQRSFEB-UHFFFAOYSA-N 376.287 3.473 30 1 GGEF COC1=CC(=O)C=C(OC)C12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348761 HPLWOLDJTYAVLV-FQEVSTJZSA-N 396.370 3.272 30 1 GGEF C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962922724 GSWFCGPWWGSWFH-MBSDFSHPSA-N 399.535 3.172 30 1 GGEF COc1ccc(Cl)c2c1CCN[C@@H]2c1ccc(B2OC(C)(C)C(C)(C)O2)o1 963260071 VXTWSRHIYPYZNI-GOSISDBHSA-N 389.688 3.476 30 1 GGEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNC)C3 1772619054 CILKGBBSKZYLSC-GOSISDBHSA-N 385.460 3.101 30 1 GGEF COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1 1485906 ZBIYSEFCPUXCRC-OAQYLSRUSA-N 399.468 3.129 30 1 GGEF C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2OC(C)=O 238753605 LCYNORHWGQHDLP-VFRLFEIDSA-N 384.428 3.167 30 1 GGEF C#C[C@@H]1CCC[C@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963151313 SWFLAEUIFSXPNH-UHYGZKCKSA-N 376.478 3.408 30 1 GGEF CCOCCN1CCN(CC/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)CC1 1772653292 RFNIWQKPDAIPNR-UHFFFAOYSA-N 396.645 3.060 30 1 GGEF N#Cc1cc2c(cc1Cl)Sc1nnc(Nc3ccccc3)n1S2(=O)=O 5939114 YNBBKSNKYBJFFX-UHFFFAOYSA-N 389.849 3.248 30 1 GGEF CC1(C)OC[C@@H]([C@@]2(C)CC[C@H]3[C@]4(C)C[C@H](O)C[C@@](C)(CO)[C@H]4CC[C@@]34O[C@@H]42)O1 1857564319 NTMRIADIJNIKAY-JJSVMDECSA-N 394.552 3.261 30 1 GGEF CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)NC[C@@H]4CCCO4)cn3)c2O1 72183021 WKTOYMHMPZFNMH-INIZCTEOSA-N 383.448 3.492 30 1 GGEF Cn1cc(-c2cc(C#CCO)c3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cn1 144907304 ODPNTZRVCFACJY-FQEVSTJZSA-N 384.357 3.210 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)c(F)c2)C1 95594129 LXTDMWZXKIWTFQ-GDQCRLHRSA-N 387.430 3.352 30 1 GGEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@@H](c3cccnc3)CO2)cc1 474609921 XIJULSWEWIXTBU-HXUWFJFHSA-N 387.443 3.133 30 1 GGEF N[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)N=O 587883923 DTEVOQLANKSCSC-GOSISDBHSA-N 390.270 3.298 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1[N+](=O)[O-] 587262544 WNQSXEQDZMMLQI-UHFFFAOYSA-N 379.159 3.321 30 1 GGEF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587229853 COPVUHRPNPLSIU-OLZOCXBDSA-N 394.397 3.490 30 1 GGEF Cc1cc2nc(C#N)c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc2cc1C 5582513 LLXVMAZTEPNSQR-UHFFFAOYSA-N 388.431 3.353 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1 1857578432 PZLIPKWEUMUWOO-WESIQLJASA-N 375.856 3.224 30 1 GGEF CC(C)(C#Cc1ccc([C@@H]2Oc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O 1857750782 JIIIOFJAIFKMQQ-KRWDZBQOSA-N 381.432 3.202 30 1 GGEF COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1 66259915 OGWQBBWUAWYTIK-UHFFFAOYSA-N 397.478 3.452 30 1 GGEF C[C@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356626587 CWDZBHQRTKLAAL-IZFONHCESA-N 392.580 3.371 30 1 GGEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(O)c(O)c4)c(OC)c(=O)c3c2O)O1 14827710 KEZIEAVJBCMKNF-CQSZACIVSA-N 382.368 3.465 30 1 GGEF biogenic Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587889774 XTUDSFDVJVDDSQ-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c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c1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)C[C@@H]2O)cc1 40584736 JKSSIQNMGMGVEO-AABCQZNVSA-N 385.416 3.227 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)COC(=O)N2 587887826 AWVTULNZUMBBOA-UHFFFAOYSA-N 390.226 3.161 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)C1=O 587039019 OEDPKVORQAGZJI-KRWDZBQOSA-N 389.440 3.452 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCOCC2)c(N)c1 587902521 XPQAMNRTTXKHSW-UHFFFAOYSA-N 386.879 3.042 30 1 GGEF Nc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880222 UDLPCVUTAKCIHM-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF COc1cc(F)ccc1-c1ccccc1/C=N/OCCN1CC[C@H](C(=O)O)C1 1857540818 BDOUQLULEUPDIB-OHHQFBAHSA-N 386.423 3.258 30 1 GGEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1 2356364821 ZNEISZSMEQFCHD-HDYBDWILSA-N 389.580 3.307 30 1 GGEF CN1C(=O)C=C[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C#CCCCO 26002600 KBDBECGVTNGPEN-QAGMZRMBSA-N 385.548 3.133 30 1 GGEF C=CCn1ncc(Br)c(C#Cc2cc(Cl)ccc2OC)c1=O 587912489 PWVOQGKEHXIQIY-UHFFFAOYSA-N 379.641 3.254 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1[N+](=O)[O-] 587261467 CCOLHUHAYTYTHO-UHFFFAOYSA-N 378.266 3.033 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCC(=O)N2 587884436 KOYDPLYCRSCASA-UHFFFAOYSA-N 389.238 3.035 30 1 GGEF N#Cc1c(NCCCN)sc(C(=O)c2ccc(Br)s2)c1N 1857533865 RKOJBIGDJNRBJW-UHFFFAOYSA-N 385.312 3.018 30 1 GGEF CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2 169997203 SNBBNIBMHQGUBE-KRWDZBQOSA-N 393.519 3.179 30 1 GGEF in-vivo C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(Cl)c2)n1 1857585981 JYLCBZMBFBSWLG-UHFFFAOYSA-N 399.892 3.069 30 1 GGEF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@@H]3CC4C[C@@H]2CC(C#N)(C4)C3)C1 101371199 CBTVRLOVCKXLPL-ONXVTJRLSA-N 389.496 3.440 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCn3ccnc3)cc2)cc1 113411706 WHBMXMHGZSLLNN-LJQANCHMSA-N 387.483 3.429 30 1 GGEF CS(=O)(=O)O[C@@H]1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1 34229524 SZGLHSXCKPBUQC-LLVKDONJSA-N 385.894 3.048 30 1 GGEF CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@@H](C)CC(=O)O)C(C)=CC[C@@H]2[C@](C)(C=O)[C@H]1O 85933554 VYWAGYYNZVRSSG-NGESLJTNSA-N 394.508 3.368 30 1 GGEF CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)[C@@H](O)[C@@H]1O 255277747 WQHOJHWOTYEJBV-HAEIOEHTSA-N 390.520 3.028 30 1 GGEF Cc1cccc(C)c1[C@@]1(C=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964891 JXSASXIZYQGXPV-IFXJQAMLSA-N 379.790 3.276 30 1 GGEF COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1 14972063 VLROHFCAQABUTJ-UHFFFAOYSA-N 379.464 3.074 30 1 GGEF COc1ccc(C#Cc2ccc(C(=O)N3CCCC4(C3)OCCO4)cc2)cc1 169302597 ASYGBBXXRMDBMG-UHFFFAOYSA-N 377.440 3.074 30 1 GGEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21 1533689 CTPOHARTNNSRSR-ZVFYYJPISA-N 398.499 3.286 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H]12 2356540415 WVPPLOSRTXOZAP-PNNQKZSISA-N 394.508 3.161 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@]4(C)C[C@@]12O 2356793378 KKZDTAKQLNWWOP-VTJKKSGASA-N 376.493 3.332 30 1 GGEF CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN)cc1 73239949 ZHSGAQXQNLRADO-FQEVSTJZSA-N 394.471 3.185 30 1 GGEF COc1cccc2cc(C(=O)Nc3c(C#N)ncn3-c3ccccc3)c(=N)oc12 84714200 MWZSRENIWOXJIM-UHFFFAOYSA-N 385.383 3.231 30 1 GGEF CS(=O)(=O)c1ccc(-c2cccc([C@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1 96916832 TYYRMBXTSJLKGU-HXUWFJFHSA-N 382.437 3.236 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cccc(Br)c1N 587935623 DFOJHKJZCVDFNJ-UHFFFAOYSA-N 381.226 3.026 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c(N)c1C 587876538 HJPLQJUUTCWERB-UHFFFAOYSA-N 376.287 3.485 30 1 GGEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1 587878477 GVHSZWRYJIKSPJ-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF COc1cccc(C#CCOC(=O)c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1 13833622 HECAGPOVSQDOSN-UHFFFAOYSA-N 383.787 3.104 30 1 GGEF CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 169723412 UYUVNWVIOKKWNQ-SJLPKXTDSA-N 399.403 3.063 30 1 GGEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCC)cc1 3798907 LIPFBXPZJPFEMC-UHFFFAOYSA-N 388.471 3.011 30 1 GGEF C=CCNC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 13817616 GNWUGUKBYCPDJD-INIZCTEOSA-N 393.487 3.376 30 1 GGEF C=CCN(CC=C)c1nc(NC[C@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1 82067088 SQEQMUOAWXAXQN-GOSISDBHSA-N 397.479 3.442 30 1 GGEF C=C(C)[C@H]1CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1O 95596050 HNEXRHIGEGXOGT-WSSYEJODSA-N 380.525 3.442 30 1 GGEF Cc1nc(C)n2nc(-c3ccccc3)nc(NCCNc3ccc(C#N)cn3)c12 116406963 VVNOBFBZOPLADT-UHFFFAOYSA-N 384.447 3.199 30 1 GGEF Cc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1 149279689 DIOLEFMMYVTRHD-UHFFFAOYSA-N 391.519 3.074 30 1 GGEF CS(=O)(=O)Cc1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685188 QPATWQLFAUBHBI-UJHWAJGWSA-N 385.470 3.279 30 1 GGEF CNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882785 MGYBFMOTSCOOBN-UHFFFAOYSA-N 375.255 3.063 30 1 GGEF O=NCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887189 DQHPOQQKBRDOQT-UHFFFAOYSA-N 377.231 3.235 30 1 GGEF CC(C)(O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897579 KJLZSJLEDOUURY-UHFFFAOYSA-N 383.300 3.388 30 1 GGEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)CO)[C@@H](C)C1=O 2356334211 BISKIPFYEROROF-NCYKPQTJSA-N 392.536 3.465 30 1 GGEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCOCC1 103005570 BUPMNLHSTXGVPW-GYHWCHFESA-N 391.427 3.107 30 1 GGEF CC(=O)[C@@H](C#N)NC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(-c2ccccc2)c1 82061639 MAXXIYMCBQZQHY-NHCUHLMSSA-N 391.471 3.095 30 1 GGEF COC1=C(OC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587811058 MLYGCZZCUZQQHM-MLCYQJTMSA-N 396.256 3.351 30 1 GGEF COc1cc2c3c(c1)O[C@H](c1cnc(C#N)c(NC(=O)C(C)(C)C)c1)[C@@H](C2)C3=O 587433649 STBCIWNNLCJINP-VBKZILBWSA-N 391.427 3.435 30 1 GGEF Ic1cnc2nc(C=NOCc3ccccc3)[nH]c2c1 587189423 AVMNVEZFBKTFEZ-UHFFFAOYSA-N 378.173 3.113 30 1 GGEF COc1ccc(Cc2c(N)nn3c(N)c(C#N)c(-c4ccc(F)cc4)nc23)cc1 957653523 PHDZYODWGIFOEO-UHFFFAOYSA-N 388.406 3.171 30 1 GGEF O=C1C=CC(Br)=C/C1=C\Nn1c(-c2ccccc2)n[nH]c1=S 13126098 RHJDPYYIWFVYCO-PKNBQFBNSA-N 375.251 3.453 30 3 GGEF N#Cc1ccccc1-c1cc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)ncn1 28823828 LIQBVODJDKFMCM-BEFAXECRSA-N 395.388 3.364 30 1 GGEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2 72125134 ARVCFMJELQIOOU-UHFFFAOYSA-N 382.917 3.246 30 1 GGEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3cccc(OC)c3)c2C)C1=O 95592702 YQDMAZSOUNZYNO-YBFXNURJSA-N 380.444 3.453 30 1 GGEF O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO 112965611 BYONQPGKUFXDPQ-ATVHPVEESA-N 396.447 3.292 30 1 GGEF C[C@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@H]2CCCC[C@@H]12)C(=O)O 299809891 UGIUMAONBACZQP-MUIHSYOGSA-N 391.464 3.095 30 1 GGEF N=c1[nH]cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587886615 NPGOZWRJUXRCOH-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1 1857578330 RPUNBQQEWLVURT-CMDGGOBGSA-N 398.253 3.256 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)CO 2356538987 YFIFGPUPHNBCSZ-QVTQBDIJSA-N 382.497 3.081 30 1 GGEF C=C(C(C)=O)[C@H](C)CO[C@@H]1O[C@]2(C)O[C@H]([C@H](C)C(=C)C(C)=O)OC[C@@H]2[C@@H]1C 2356755525 SRGOTLJVNAXXBC-MUFZICMXSA-N 380.481 3.263 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC[C@@H]3C)n2)cc1 113410677 CEHPEUIEXVWRRG-MSOLQXFVSA-N 376.504 3.322 30 1 GGEF COC(=O)C1=C2C=COC(C)=C2[C@](C)(O)C1=CC(=O)[C@H](C)CCCCCCO 2356439735 BJRVUWKADRHSIV-JLCFBVMHSA-N 390.476 3.113 30 1 GGEF CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356504759 DOETVHHSMBAUKN-MPOANZNHSA-N 386.488 3.446 30 1 GGEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@H]4[C@@H](C1)O[C@H]2[C@H]34 2356608989 LFEWQPDIOATPMH-UCDVTDCQSA-N 376.493 3.308 30 1 GGEF N#Cc1cnccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1 96283273 DFAZAWOIHSCDTM-INJWLFRUSA-N 376.504 3.064 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)C1CCOCC1 95872042 XMBBMDRUUDORIL-BHDDXSALSA-N 380.488 3.249 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587880989 ISSWVMGZORRBLQ-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)cc1 1857642610 XLFARLSIVRFVGA-JXMROGBWSA-N 398.466 3.170 30 1 GGEF CC1=N/C(=C/c2ccc(C)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103188102 HSSFWLUYZLOTKA-KTYVIOSCSA-N 391.500 3.358 30 1 GGEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(OC(F)(F)F)ccc41)[C@@H]32 28639903 MQUZWGZAMFADFH-BRWVUGGUSA-N 379.334 3.338 30 1 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H]([C@@H](C)O)N(C)C1=O 2356580340 OWLLKWVVYKECIA-AIPXLRATSA-N 387.520 3.410 30 1 GGEF CCC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2 71329609 GLDQUPKNVVPTGP-GZBFAFLISA-N 380.514 3.063 30 1 GGEF COc1cc([C@@H](O)c2nc(/C(O)=N/CC(C)C)cs2)cc(OC)c1OC 82078882 OLJIGSFGLAHXON-OAHLLOKOSA-N 380.466 3.211 30 1 GGEF N#Cc1cccnc1C(=O)N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1 95592757 SFPHLFHZUAYDLI-IRXDYDNUSA-N 382.851 3.078 30 1 GGEF Cc1ncc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881518 NWHSFFDLQAPZQO-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Nc1c([N+](=O)[O-])ccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892038 JWUXNAFEKABWBX-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCO)cc1 587886770 YAUONJMICMPMEP-UHFFFAOYSA-N 377.271 3.108 30 1 GGEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 169313950 MGKUIGIGPUEYOC-RHXGLJJJSA-N 382.500 3.277 30 1 GGEF C=C(CC(=O)NCc1cc(F)ccc1F)C(=O)NCc1cc(F)ccc1F 1857540318 WVYPZUNFKHYOLA-UHFFFAOYSA-N 380.341 3.122 30 1 GGEF Cc1onc(-c2ccc(Cl)cc2)c1/C=N/OCCN1CCC[C@H](C(=O)O)C1 1857549956 IVGFQNXWFZZAGV-FPQGOQEYSA-N 391.855 3.451 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1 1857556660 AMGVOEFVKDLIAS-PTFKFJSFSA-N 395.381 3.199 30 1 GGEF CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 219946278 ZZHOJTIIWHVSBP-GOSISDBHSA-O 398.501 3.344 30 1 GGEF in-vitro COC(=O)c1ccnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586910623 RVMGIOVMSNKWAT-GOSISDBHSA-N 385.464 3.394 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587757173 NMLZUKJTLDMIBE-BTDLBPIBSA-N 377.261 3.322 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-] 587912313 LFXXUOQXCBRKPZ-UHFFFAOYSA-N 383.585 3.053 30 1 GGEF Cc1ccc(C2=NN=C3[C@@H](F)CC4=C([C@@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 1857540701 SEMIQEDIBNCCEI-PBHICJAKSA-N 393.418 3.029 30 1 GGEF O=C(CCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO 1911577580 YGFSEWGMMQRLQY-UHFFFAOYSA-N 382.420 3.349 30 1 GGEF CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 1911582700 QDLQWVBUGGQYHL-UHFFFAOYSA-N 388.367 3.040 30 1 GGEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C(=O)OC)[C@H]1CCC1=CCOC1=O 2356472718 GVSUDWOOKFNOHM-LFWOZUSOSA-N 390.476 3.355 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356481196 HWDPMGWYCSSUGU-FKIIXJSCSA-N 392.492 3.082 30 1 GGEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3oc4ccccc4c3C2)CC1 95552764 YKCUNHHFUOCOEH-IAGOWNOFSA-N 391.471 3.296 30 1 GGEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CC2)[C@H]1CO 95795572 PNKXBFTWOVMUMI-PMOQBDJRSA-N 387.483 3.336 30 1 GGEF O=C1C2=C(C(=O)c3ccccc31)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]21 254141536 CEOLJNXIPQIRDO-AOMKIAJQSA-N 390.826 3.341 30 1 GGEF CCOc1cc(/C=C/c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1OC(F)F 587129015 AMURVOOHLBHVOJ-GQCTYLIASA-N 382.330 3.267 30 1 GGEF CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880660 WKZMEYPDRAEPMS-UHFFFAOYSA-N 399.661 3.310 30 1 GGEF COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587890285 YXRYZCBIJMVPOQ-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1 13472087 NPJOTTITGQHAPT-UHFFFAOYSA-N 390.455 3.317 30 1 GGEF CN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)CC1 1857543500 BTCRVOSSSRQIBO-DHZHZOJOSA-N 398.890 3.389 30 1 GGEF Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CNCC2 118098745 ZKMSUMAVYUJHED-UHFFFAOYSA-N 380.477 3.004 30 1 GGEF C=C1CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356802304 SBXMFEOGOJEIPF-MANGYCAOSA-N 378.509 3.100 30 1 GGEF CC(C)(C)n1cc(C#N)c2cc([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)cnc21 962916236 CHLGLWHASVLNLY-HKUYNNGSSA-N 392.434 3.490 30 1 GGEF CCOc1ccc(N=Cc2c(O)nc(=O)n(-c3ccc(C)c(C)c3)c2O)cc1 1779592303 RTHJELIXFZGEHI-UHFFFAOYSA-N 379.416 3.410 30 1 GGEF CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C 13816486 ZEQNVXPTQKMIOR-INIZCTEOSA-N 384.354 3.198 30 3 GGEF C=C1C[C@@H](OC(C)=O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12 169358434 HQARFHQMWNQSHT-KVJQMXDXSA-N 376.493 3.439 30 1 GGEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 1857652986 NHIQEXKBDFVXBC-NRFANRHFSA-N 390.439 3.499 30 1 GGEF O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1 7993093 SFKBWKKERLGPNL-LZYBPNLTSA-N 389.658 3.121 30 1 GGEF CC(=O)OC[C@]12[C@@H](CC[C@@H]3O[C@]31C)[C@@](C)(CC(=O)c1ccoc1)[C@@H](C)C[C@H]2O 2356420992 VBEPKLODQJEUBJ-AVTHERKISA-N 390.476 3.376 30 1 GGEF CCN1C(C)=C(C(=O)OC)[C@@H](c2cccs2)N/C1=N\CCc1ccccn1 66124538 CFEHMLBOAUUWKQ-GOSISDBHSA-N 384.505 3.155 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@H]([C@@H]21)[C@]1(C3)C(=O)C[C@]2(C(C)C)C[C@H]21 2356555146 KJEFCMKUWNRMAU-XJYGUHHGSA-N 382.500 3.443 30 1 GGEF Cn1cnc(CCNc2nccc([C@@H](C#N)c3nc4ccccc4s3)n2)c1 36424223 OVSRYNZJXPTZSB-CQSZACIVSA-N 375.461 3.130 30 1 GGEF CCO/C(O)=N/C1=NC(=N)N(OCc2ccc(Cl)c(Cl)c2)C(C)(C)N1 45209649 VLRDVZHWMJZRGG-UHFFFAOYSA-N 388.255 3.308 30 1 GGEF O=Cc1ccc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879720 GKWNIOOCOQJHKO-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF COc1cc(C#N)c(OC)n1C[C@@H](c1cccc(Br)c1)N(C)C 587940604 MLMMULYRBNMWOL-HNNXBMFYSA-N 378.270 3.442 30 1 GGEF N#Cc1nc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2nc1C#N 587033676 ZVDKRRYALBRJLP-UHFFFAOYSA-N 396.233 3.323 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(CO)c1 587881030 JMCTULLTQWWHFC-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)O)c1O 587877942 VXZODNDNLRCHSB-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF COc1c(C(=O)/C(=N/Nc2ccccc2)C(C)=O)c(O)c(OC)c2occc12 17257028 PRSLJBWDGGLZJL-PXLXIMEGSA-N 382.372 3.395 30 1 GGEF CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1 2629427 UXDXQXWYDLKKNC-UHFFFAOYSA-N 377.448 3.340 30 3 GGEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H](O)CCO)C1 2356364822 ZNEISZSMEQFCHD-LKPASEQESA-N 389.580 3.307 30 1 GGEF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCC#N 4055598 WFZSYTYPPTYJOJ-PKOBYXMFSA-N 383.835 3.470 30 1 GGEF O=C(NOCc1ccccc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27984975 LPFFQDGMAXADNG-WSDLNYQXSA-N 378.384 3.416 30 1 GGEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C(=O)OC)[C@@H]1CCC1=CCOC1=O 2356472719 GVSUDWOOKFNOHM-XWOARTFESA-N 390.476 3.355 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)[C@@]3(CCN=N3)[C@@H]21 2356552460 QRDGYKIJVJGEHY-WVDDAMHNSA-N 390.480 3.368 30 1 GGEF C[C@@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356626590 CWDZBHQRTKLAAL-VHZIMFALSA-N 392.580 3.371 30 1 GGEF N#Cc1ccc(-c2nccnc2O[C@H]2C[C@H](Nc3ncc4ccccc4n3)C2)cn1 146152566 YDKMRBYJGPLDIO-HDICACEKSA-N 395.426 3.375 30 1 GGEF O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1cc(Cl)ccc1Cl 145517490 LZPGAYRRMJTPIS-UHFFFAOYSA-N 386.216 3.008 30 1 GGEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C 473170628 CQXVLZHFSPUCGL-VIVHBNLFSA-N 382.522 3.191 30 1 GGEF CCN1C(=CC=C2C=CC(=O)C=C2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536286 SARALGFBBJJCJX-YADHBBJMSA-N 388.467 3.312 30 1 GGEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 82230814 DKUQQVWAFYSFQU-OASRVJIHSA-N 399.443 3.409 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@@H]23)cc1 95873515 PGRCEALDLIVZEQ-YTFSRNRJSA-N 397.563 3.037 30 1 GGEF CCOC1=C(OCC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587801393 KZSJUHBFLYINAE-HUTHGQBESA-N 384.245 3.185 30 1 GGEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587877801 GWTWOOIHAVPVLV-UHFFFAOYSA-N 387.222 3.274 30 1 GGEF CCOC(=O)/C(=N/Nc1sc2c(c1C(=O)OCC)CCCCC2)C(C)=O 1857755097 BWOWYUXOGDIWAR-XDJHFCHBSA-N 380.466 3.114 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC[C@H]3CC3(C)C)nc2)cc1 113412394 LMVQVUPOPZONNM-HRAATJIYSA-N 376.504 3.402 30 1 GGEF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=CC(=O)CCc1ccccc1 2356711956 HHEYLKRDELKWGI-CBPXPLCBSA-N 386.488 3.304 30 1 GGEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@@]1(C)OC(C)=O 2356716605 SCABSDJTZPTGMT-MCEIDBOGSA-N 392.492 3.273 30 1 GGEF COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1 36388595 FXKCHILSXLSMCB-PKOBYXMFSA-N 379.460 3.327 30 3 GGEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085588 UHRJKCVYJMHODO-QGZVFWFLSA-N 383.473 3.448 30 1 GGEF C=CCOc1c(OC)c(OC)cc2c1C(=O)[C@@H]1[C@H]2Nc2ccccc2[C@@H]1C(=O)O 95591426 AXVXKOLHNPHUJQ-SZMVWBNQSA-N 395.411 3.416 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(C)=O 257532435 RLFYIIYBXGSPOM-BRYUPENKSA-N 392.492 3.432 30 1 GGEF endogenous,in-man O=C(O)COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882303 UBRVUMTUYCPQLF-UHFFFAOYSA-N 392.238 3.167 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@@H](O)CC2)CCC=C(C)C(=O)O 2356575925 IBSUBHFSOZBARY-MDKPJZGXSA-N 378.465 3.042 30 1 GGEF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)cc1 28883832 YOTNKSNGBVAWOM-UHFFFAOYSA-N 380.420 3.440 30 1 GGEF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)C1CC1 139043456 VMFQOGCTHQREDF-LJQANCHMSA-N 376.460 3.214 30 1 GGEF COc1cc(OC[C@@H]2CO2)ccc1/C=C/C(=O)c1ccc(OC[C@H]2CO2)cc1 66251715 YZYBEIZCXZYDRY-WWUOSCAMSA-N 382.412 3.147 30 1 GGEF COc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(Cl)n1 96167303 PDAHPFXIZOIXET-TZMCWYRMSA-N 386.839 3.082 30 1 GGEF COC(=O)c1nc(N)c(Br)cc1C#Cc1cc(Cl)ccc1OC 587902824 QEMKJBPMKYCIFP-UHFFFAOYSA-N 395.640 3.275 30 1 GGEF CN(C)c1nc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880939 CXDWWVXDDGQWJW-UHFFFAOYSA-N 397.693 3.213 30 1 GGEF Cc1cc(C(=O)O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887539 QYCHJTMDWBZXSD-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Cc1ccnc2c1CCN[C@]2(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 963073374 PTKPUXNCVDSGJK-JOCHJYFZSA-N 382.288 3.238 30 1 GGEF N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4cccnc4)n23)cc1 1857557198 SGCMTPIMULNSSI-UHFFFAOYSA-N 398.451 3.384 30 1 GGEF C[C@](O)(CSc1ccccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c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c1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1cccnc1 35298367 BBDILVUYIQYENE-UHFFFAOYSA-N 375.432 3.360 30 1 GGEF CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1 84732509 ZSSWXMJOSBUALT-UHFFFAOYSA-N 395.463 3.103 30 1 GGEF N#Cc1ccc(OC2CCN(C(=O)Nc3cc(-c4ccccn4)[nH]n3)CC2)cc1 653784848 HLACLWSFBGESKM-UHFFFAOYSA-N 388.431 3.419 30 1 GGEF NCCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894733 XUSJRFATOKMPCM-UHFFFAOYSA-N 379.262 3.344 30 1 GGEF COCn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587881205 IQSHHIYMJNHGCC-UHFFFAOYSA-N 380.275 3.121 30 1 GGEF Cc1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1C 169708131 BGWLSUWALDZIQD-HXUWFJFHSA-N 375.490 3.212 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=CC(=CC(C)=O)N4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356583940 NMHIDUZCVVWJOI-OLCDPMAZSA-N 390.483 3.179 30 1 GGEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1O[C@]1(C)CC=CC(C)(C)O 2356682987 CGXAJBTWWMSBAI-YCRPNKLZSA-N 390.432 3.064 30 1 GGEF C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H]1C[C@@H]4C(C)(C)CC[C@H](OC)[C@@]4([C@@H]1N(C)CC)[C@@H]3[C@@H]2O 2356718428 VHNCOQUXBOPWJU-JRTTXKKBSA-N 389.580 3.082 30 1 GGEF COc1cccc(-c2cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c2)c1 82065510 FGNJJKCDCYAUIB-FQEVSTJZSA-N 379.460 3.146 30 1 GGEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587230638 VTYRISMGHYXXJI-UHFFFAOYSA-N 393.414 3.084 30 1 GGEF CC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587882123 LZYSDNBALWNBGY-UHFFFAOYSA-N 376.243 3.057 30 1 GGEF COc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962764252 KYFZHFWYKXLVDD-AOIWGVFYSA-N 392.352 3.446 30 1 GGEF N#Cc1cc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)ccc1F 150252188 GCJSVFLXXGOFON-HXUWFJFHSA-N 391.406 3.001 30 1 GGEF COc1ccc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)c(OC)c1OC 1857543782 ZXRGDHZTKDGBHJ-JYFOCSDGSA-N 380.444 3.089 30 1 GGEF N#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccccc2)n2c1CCC2 45245312 ZJYBLPJAQHXXRS-UHFFFAOYSA-N 396.406 3.359 30 1 GGEF Cc1nn(C)cc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579926 GAYWWQVINOTOKB-GHTZIAJQSA-N 375.384 3.205 30 1 GGEF COC(=O)c1c(C)[nH]c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880166 FUKDDRVJDMQAOJ-UHFFFAOYSA-N 393.270 3.435 30 1 GGEF C[C@](O)(C#Cc1cccc(-n2cc(Cl)c3c[nH]c(=N)nc32)c1)c1nccs1 1857559781 CSNSYLOGBJIUCW-IBGZPJMESA-N 395.875 3.202 30 1 GGEF C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21 3051302 WWDATGFAYIDQCQ-UHFFFAOYSA-N 393.512 3.372 30 3 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1 102967071 KMXSIXIXRFATQL-MGRIULBKSA-N 390.476 3.352 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@@H]21 2356626621 DNLZLOKORIRWAI-CQZAQUGVSA-N 390.476 3.001 30 1 GGEF N#Cc1nc(NCc2cccc(-c3ccccc3)c2)c2ncn(CCCO)c2n1 40975949 XPRAVWVEAFPXFC-UHFFFAOYSA-N 384.443 3.359 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC(C)C)[C@@H]2CO)cc1 95897954 OGDXBQMLTIYFLZ-SFHLNBCPSA-N 379.460 3.132 30 1 GGEF C#CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769479 NSLZIQCLCDVAGE-ODXCJYRJSA-N 399.263 3.346 30 1 GGEF N[C@H](N=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897809 WHHZHFXTPYVKRA-MRXNPFEDSA-N 382.272 3.489 30 1 GGEF Cc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 13672899 GKIDBIFAZSJMOC-UHFFFAOYSA-N 381.498 3.081 30 1 GGEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2C1=O 101658918 AWGNGVXKXZCWQR-QUARYECHSA-N 384.189 3.229 30 1 GGEF Cc1c(NC(=O)c2cccc(COc3ccccc3)n2)cccc1C(=O)NO 28467148 YQIPMHVLXNHGAS-UHFFFAOYSA-N 377.400 3.340 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@H]1C[C@H](C)OC2=O 2356617566 IXYWHKVYGVAWAE-CQDKDKBSSA-N 392.835 3.298 30 1 GGEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2ccc(O)cc12 28769383 ARHQUJLYKIOODS-UHFFFAOYSA-N 378.392 3.273 30 1 GGEF C=C([C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 49051840 DAQJZMZCFFUHCO-FYMXAINHSA-N 390.476 3.455 30 1 GGEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccnc(Cl)c1Cl 221635332 IZCSJPUOTHSFOH-UHFFFAOYSA-N 392.132 3.216 30 1 GGEF CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1 96272694 KPXBMBHMKZGRRP-UHFFFAOYSA-N 391.424 3.276 30 1 GGEF COc1cncc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587089311 QFKXNLFQHGYJNA-UHFFFAOYSA-N 393.190 3.049 30 1 GGEF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1 586939172 YKVWQUHNYSLSMX-JTQLQIEISA-N 389.868 3.227 30 1 GGEF CCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 592528 PPDXCJJGCZHNFV-LEWJYISDSA-N 380.444 3.201 30 1 GGEF Oc1ccc([C@@H]2C/C(=N\NC(=S)N3CCCC3)c3ccc(O)cc3O2)cc1 58487544 DEBGOOACXVESOW-KOXKPCSVSA-N 383.473 3.296 30 1 GGEF CCCCOc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1 29569772 ZFUQNLSXRYXLLT-UHFFFAOYSA-N 390.494 3.089 30 1 GGEF CCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C)O1 139425392 URORQPMTQDJIPF-ZUEZHPSSSA-N 379.504 3.314 30 1 GGEF C[C@]12CC[C@@H]3[C@H](C[C@@H](O)[C@H]4C/C(=N\OCCCN)CC[C@@]43C)[C@@H]1CC[C@H]2O 254094744 ZPKNISUANZUGFX-ZKGZWETLSA-N 378.557 3.082 30 1 GGEF N#C[C@H]1CC(F)(F)CN1C(=O)C1CCN(c2cnccc2-c2ccccn2)CC1 1857599768 FWXCBRUQOAFDHC-MRXNPFEDSA-N 397.429 3.120 30 1 GGEF CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N/CCOC)S3 101832566 KXFHBLWHCXQIAD-VXPUYCOJSA-N 375.494 3.190 30 3 GGEF CC#C[C@@H]1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101862818 IWPLJEVPDSNRHR-RVZJWNSFSA-N 375.881 3.153 30 1 GGEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(C(=O)NCC(C)C)cc2)s1 36184992 YPDDZAHBJWMEHU-CQSZACIVSA-N 385.489 3.197 30 1 GGEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1 45374708 XGWAGRDZMPYGIY-MOSHPQCFSA-N 388.212 3.452 30 1 GGEF CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2c(F)cc(F)cc2F)cc1 653791265 AXCHTCYWQHQVEJ-MRXNPFEDSA-N 380.366 3.480 30 1 GGEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1[N+](=O)[O-] 587888956 UDSYGCMNIZMXFI-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF N=C(N)c1ccc(NC(=NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1 1772593363 GHZXDPRSAXNLNR-UHFFFAOYSA-N 399.502 3.377 30 1 GGEF Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1ccc3ccccc3c1)C(=O)N2 1772588047 MTNGWRMRNDCHJB-WSDLNYQXSA-N 387.468 3.303 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@@]3(C)C[C@H]12 2356384639 VCTPXYJLUDNLSJ-IIAGYUOSSA-N 392.492 3.430 30 1 GGEF CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@H]1[C@@H](C#N)C(=O)OCC 29464701 QVLJEJGYBPEKCU-AEFFLSMTSA-N 398.459 3.256 30 1 GGEF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1C=CC(=O)CCc1ccccc1 2356711957 HHEYLKRDELKWGI-DXBBTUNJSA-N 386.488 3.304 30 1 GGEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O 473171667 UPJZJOAUFLFFAR-JAIQZWGSSA-N 395.386 3.377 30 1 GGEF CCOC(=O)c1nn(C(=O)[C@@H](C)Oc2ccccc2Cl)c(OCC)c1C#N 587874554 BKTGKPZXHLJWRE-LLVKDONJSA-N 391.811 3.091 30 1 GGEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1 587878793 UURVQUQAVHJXDX-UHFFFAOYSA-N 375.255 3.489 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2oc(=N)[nH]c2c1 587890308 ZUFQWUQYLZHLCG-UHFFFAOYSA-N 399.237 3.129 30 1 GGEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)cc(C(=O)NO)n2C 1857569991 LSUDPXFGCSEQMT-UHFFFAOYSA-N 382.416 3.385 30 1 GGEF N#Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)C(F)(F)F)c(F)c2)cc1 1857592643 QZOZQFDVNFITGK-UHFFFAOYSA-N 387.314 3.211 30 1 GGEF CCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)c1ccccc1 43362164 HRHHXPUJPZYLHI-KSEOMHKRSA-N 379.541 3.479 30 1 GGEF CN(C)CCn1c([C@@H]2C[C@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120426 KKLRZFCXMVBPRB-AYLUNBTKSA-N 390.487 3.388 30 1 GGEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(C(N)=O)cc21 96907009 QJTKUOGUPMANHF-UHFFFAOYSA-N 396.472 3.060 30 1 GGEF COc1ccc([C@@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 103175343 AQHCFXLRZRKIPE-SFHVURJKSA-N 387.848 3.279 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1Br)C(=O)NC2=O 587907445 MFKMNZCOBOTPEU-UHFFFAOYSA-N 390.620 3.395 30 1 GGEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@@H]4[C@@H](C(=O)OC)[C@@]3(C2)[C@@H]1F 2356453594 DAYMQQMZXAMXSG-HXMMLJSYSA-N 394.483 3.056 30 1 GGEF C[C@@H]1CC/C(=N\Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 100761264 IHQXBZZISKGVHI-VYWIYRJKSA-N 381.219 3.419 30 1 GGEF O=C(/C=C(O)/C=C/c1ccc(O)c(C(=O)O)c1)/C=C/c1ccc(O)c(C(=O)O)c1 101077269 WVYCSVFXTFQCTM-XVVYLEPSSA-N 396.351 3.232 30 1 GGEF O=c1nc2c(ncn2Cc2ccccc2)c(C#CC2CC2)n1Cc1ccccc1 27649084 NIOKNMHRUMHVKT-UHFFFAOYSA-N 380.451 3.451 30 1 GGEF C[C@@H](O)CC#Cc1ccc2oc(=O)c(-n3cc(-c4ccsc4)nn3)cc2c1 36388800 AWGMAQTWQYFIRL-CYBMUJFWSA-N 377.425 3.225 30 3 GGEF CN1C(=O)/C(=N\NC(=S)Nc2ccccc2)c2cc(OC(F)(F)F)ccc21 40980423 RPXKTWSPOPHKTM-HMAPJEAMSA-N 394.378 3.252 30 1 GGEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1)C(=O)NCC#N 82065260 RMPUXFZUPGTQSJ-IBGZPJMESA-N 385.414 3.416 30 1 GGEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253638267 OEMKUEDWDSBGFI-UUWOCQBXSA-N 382.500 3.277 30 1 GGEF CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2)c1)C(=O)NO 473169308 NDLSXKFXYYCFEY-SJCJKPOMSA-N 396.896 3.205 30 1 GGEF CC(=O)Nc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587889176 GZSYOWPRELDPIF-UHFFFAOYSA-N 390.270 3.366 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(O)c1 587881255 RLDUGPCZWLEVBA-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF Cc1c([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587764825 RJZLOTRJCNQPRX-DYZYQPBXSA-N 377.261 3.322 30 1 GGEF CCCCCCCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803936 RKGOJPTZXHKAKX-QFIPXVFZSA-O 377.400 3.057 30 1 GGEF in-vitro CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2[C@H]3CC4C[C@@H]2C[C@](C#N)(C4)C3)C1 101371194 CBTVRLOVCKXLPL-KXHPMRHCSA-N 389.496 3.440 30 1 GGEF COc1ccc(/N=C2\C(=O)N(CCN3CCOCC3)c3ccc(Cl)cc32)cc1 87721939 GTHYLUXDUILSMT-ATJXCDBQSA-N 399.878 3.148 30 1 GGEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(OC)cc2)OC1=O 42852315 FYIKMDDQKMZVKP-ZMGMYCJBSA-N 376.449 3.427 30 1 GGEF N#Cc1ccc(O[C@H]2CC[C@H](NS(=O)(=O)C(F)(F)F)CC2)cc1Cl 653873766 AMFHXCAGSKYZAM-XYPYZODXSA-N 382.791 3.341 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587880769 BSJZKPTWRICXBU-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1-n1cccc1 587887587 SYVIDUKCUYOXLD-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF COc1cc(C#N)c(OC)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943189 PRZIQYYGDQCZTR-UHFFFAOYSA-N 384.161 3.484 30 1 GGEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc(F)cc2OC)c(C(=O)OC)c1 169725529 SLTXRMBSQFZLPX-QGZVFWFLSA-N 398.390 3.345 30 1 GGEF CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1 113632125 JRWQDVOHQWLANK-HNNXBMFYSA-N 396.482 3.329 30 1 GGEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=C[C@@H](O)CC1=C(C)C(=O)[C@](C)(O)O1 2356714543 AQQYZHDRTDSOER-ZPFMKOPRSA-N 378.509 3.421 30 1 GGEF C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)C1=CC[C@@H]2c1ccc(=O)oc1 2356752639 GINUJYZEMXGGKW-RHSDDMCRSA-N 398.499 3.341 30 1 GGEF Cc1cc(-c2n[nH]c(-c3ccc(OC[C@@H]4COC(C)(C)O4)c(C#N)c3)n2)ccn1 40866353 FCMPZTIURZMRLQ-QGZVFWFLSA-N 391.431 3.244 30 1 GGEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)OCC)CC4)[C@H]3C[C@H]12 82051607 VLIDGLKYDMEAAQ-ACMVSEJYSA-N 390.524 3.075 30 1 GGEF COc1cc(/C=C2\CNC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 98084330 GRJGVIBUFAPUPZ-QJZPKIEXSA-N 395.455 3.360 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc2nccnc12 587887832 BAURNTIPYNVWCG-UHFFFAOYSA-N 385.254 3.350 30 1 GGEF CN(C)Cc1ccn2c(-c3nc(N)ncc3C#N)c(-c3ccc(F)cc3)nc2c1 28963796 RJTHXUMKEOYAFE-UHFFFAOYSA-N 387.422 3.113 30 1 GGEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cccc(C)c2)cc1OC 29126399 NDGPQTQSDZSTQT-QHCPKHFHSA-N 391.467 3.065 30 1 GGEF CC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@H]1O 33820106 CTPOHARTNNSRSR-KAIDSIDVSA-N 398.499 3.286 30 1 GGEF C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1C[C@H]2O 255219918 IOESFCJFZOAUMQ-POKKAXBESA-N 398.499 3.341 30 1 GGEF CC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882558 FXRIDAHORCNSPY-UHFFFAOYSA-N 391.254 3.368 30 1 GGEF C=C1[C@]2(C)C=C(C)[C@@H](n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]1(C)[C@@H]1CCCS1 5964510 TXTMIJWSWZUDTG-UDKICSLYSA-N 395.528 3.489 30 1 GGEF O=C(CCCCCCCCc1ccc(O)c(O)c1)C1=C(O)C[C@H](O)CC1=O 155617546 VNUOQDKYXMTUDP-HNNXBMFYSA-N 376.449 3.476 30 1 GGEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)C[C@@H]3N4)cc2)cc1 100108311 GBKBADZVBSALHV-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CNC1=O)[C@H]2C 100303291 WWRZQUIPJGHZFD-NLQQNNJPSA-N 387.476 3.122 30 1 GGEF in-vitro O=C(CCCCCCSc1nc(CCc2ccccc2)cc(=O)[nH]1)NO 35050448 QCVQAJUNQSWWLY-UHFFFAOYSA-N 375.494 3.103 30 1 GGEF C#CCNC(=O)Nc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428229 IVFONFIYWVZEJY-VGSWGCGISA-N 376.412 3.113 30 1 GGEF C=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802505 SRZNBUCHXJTXRC-UHFFFAOYSA-N 378.524 3.263 30 1 GGEF N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12 169312166 KECCJDBJEXGJCW-KRWDZBQOSA-N 384.439 3.146 30 1 GGEF CCN1C(=CC=C2C=CC(=O)C=C2)N(C(C)C)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536284 SARALGFBBJJCJX-FGZHOGPDSA-N 388.467 3.312 30 1 GGEF COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(C)cc3)c2)cc1 103172749 GZZYSSPUMIIITG-UHFFFAOYSA-O 376.436 3.182 30 1 GGEF COc1c(O)ccc2cc(C(=O)N3C[C@H]4C[C@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c12 101334183 UKOWFHFNIXJHAM-VERVWZFWSA-N 389.411 3.013 30 1 GGEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@@H](O)[C@@H]23)O1 2356690592 DHWCRSNZCPDTKZ-POBBZENXSA-N 399.535 3.302 30 1 GGEF O=C(/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO 35050434 DTCBXPNHMFDOBM-ZHACJKMWSA-N 393.468 3.172 30 1 GGEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1C[C@@H]3N(C)CC2 1911572132 SBQXZROAPGSYPJ-IBGZPJMESA-N 376.456 3.418 30 1 GGEF N#Cc1ccc2c(c1)c(O)nn2C(=O)c1cncc(SCc2ccccc2)n1 40379612 VJPSOKKOTWRSIS-UHFFFAOYSA-N 387.424 3.384 30 1 GGEF CC[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 261179643 VSQPNZDSQUXZGW-CEXWTWQISA-N 387.501 3.244 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2cc(F)ccc2n1 587896653 VXEUVYOJGUONSR-UHFFFAOYSA-N 376.218 3.491 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(Br)cc2c(=O)[nH]ccn12 587912633 UFBKPOASNIMNMO-UHFFFAOYSA-N 377.625 3.452 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3(O)CCCCC3)cc2)nc1C 1857540463 OBIYJKXSQNGUCC-MFKUBSTISA-N 395.532 3.372 30 1 GGEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(OCc3ccccc3)cc2)C1 1857615983 VSBFGTPZENVNLR-KMUCBOENSA-N 382.460 3.413 30 1 GGEF Cc1nc2c3c(c(/C(O)=N/S(C)(=O)=O)cn2c1C)CC[C@H](c1ccccc1)O3 28867238 DOMDMQXXGWOZDU-QGZVFWFLSA-N 399.472 3.282 30 1 GGEF CC[C@H](C)[C@@H](S)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC 34803150 IHTWVOPNLZPQFP-IRIMSJTPSA-N 394.581 3.302 30 1 GGEF COC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CC4)C3)nc2)cc1 142361173 KOYHCABPNRURJQ-QGZVFWFLSA-N 390.487 3.154 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95872012 AAJOACRDBODUSW-WMTXJRDZSA-N 383.451 3.170 30 1 GGEF CC(C)(C)OC(=O)Cn1cc(COCC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)nn1 1772633382 WIYDCFRPDIGSJA-CIQWILMHSA-N 390.528 3.424 30 1 GGEF CCOC(=O)[C@@](O)(c1ccc(N/C=C2\C=CC=CC2=O)c(C)c1)C(F)(F)F 104005854 ALDGGBWOINCEQO-YLZCUGDYSA-N 381.350 3.299 30 3 GGEF O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2C1=O 101304175 WNIPCLVASGBUHK-OWBHPGMISA-N 386.161 3.329 30 1 GGEF C=CCCC[C@H](O)C[C@H](O)CC[C@@]12CC[C@H](C)[C@@H](O1)[C@H](CC=CCCO)O2 2356480987 YOCZDEFHAIBEAQ-ZOJFBHTKSA-N 382.541 3.474 30 1 GGEF CCOC(=O)C[C@@]1(CS)N[C@H](C)Cc2ccc(F)c(Br)c21 587844914 PJAQUWAENPCISG-PSLIRLAXSA-N 376.291 3.201 30 1 GGEF Oc1nc(O)c2ccc(/C(Cl)=N/Nc3ccc(Br)cc3)nc2n1 587366342 NCEVIEWYTBRJIC-NHDPSOOVSA-N 394.616 3.211 30 1 GGEF CCCCCCCCNC(=O)Sc1ccccc1C(=O)N[C@@H](C)C(N)=O 38155278 MVJZAAYCYKUFMU-AWEZNQCLSA-N 379.526 3.452 30 1 GGEF CS[C@H](C)C[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065100 FBODSGFQLYZALF-NXHRZFHOSA-N 391.537 3.477 30 1 GGEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(C(F)(F)F)c2)n1 221148815 QHFTXUDSGLRLAA-MFKMUULPSA-N 378.358 3.394 30 1 GGEF C=CCc1cccc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12 587272871 QPWPOORBAFGVKT-INIZCTEOSA-N 379.420 3.098 30 1 GGEF CCn1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587578505 AMIPRNDDAJLTQZ-WIYYLYMNSA-N 375.384 3.379 30 1 GGEF Cc1c([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587762058 CVIURPIVGOLMPU-BMLIUANNSA-N 377.261 3.322 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(CO)c2c1 587886850 REMWCZPMWXFLPC-UHFFFAOYSA-N 388.254 3.072 30 1 GGEF COc1ccc(C(=O)NO)cc1OCc1noc(-c2ccc(Cl)cc2)n1 1857592593 KNBFTVXHYRLTNI-UHFFFAOYSA-N 375.768 3.097 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H]2CC=C(C)[C@H](O)C2)C1=O 2356510963 SIVSBSFQPTVVGC-UVFYXSJVSA-N 398.455 3.447 30 1 GGEF CC(=O)OC[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 118932756 QFXMMLCXOVKRRP-NBXBSOGZSA-N 388.504 3.397 30 1 GGEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCCOC)cc(C#N)c21 71332170 HCROJDTZQTYIOS-NRFANRHFSA-N 386.448 3.416 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@H]2OC(C)=O 199751368 XMTJEDUWRNHIIT-VKZBYXBESA-N 390.476 3.003 30 1 GGEF C=CC[C@@H]1C=C[C@@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1 254019856 ZNDLMMWGIFFBCM-PTUXOGIPSA-N 399.535 3.494 30 1 GGEF CC(C)(O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887165 CEQIXQVFODXUFN-UHFFFAOYSA-N 377.271 3.326 30 1 GGEF O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1/C=C/c1ccccc1 5483918 ZUVRJWJFKYEFPE-FRQAAFSZSA-N 391.423 3.314 30 3 GGEF C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(F)(F)c2ccc(F)cc2F)C1=O 1857594454 TYICNHXGQFQLFG-SFHVURJKSA-N 391.324 3.395 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@@]4(C)C[C@]12O 2356793376 KKZDTAKQLNWWOP-KKFDQILXSA-N 376.493 3.332 30 1 GGEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccc2c1 28871268 SDAGGAYSPROREN-UDWIEESQSA-N 384.417 3.106 30 1 GGEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNCC)c(OC)c1 44247408 QCQQQSTVDBSNKR-LJQANCHMSA-N 394.556 3.411 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(COC(CN3CCCCCC3)=CC1=O)CC2=O 587473897 CTUTYBJCBYZNMS-QHCPKHFHSA-N 399.487 3.408 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2n[nH]c(C)c2[N+](=O)[O-])c1C 587902699 MMUDABIRIOSSHR-UHFFFAOYSA-N 385.811 3.491 30 1 GGEF CCOCN1C2=C(C(=O)Nc3ccsc3)C(=O)CCN2c2ccc(F)cc21 13817223 MQVRBNACIXKHIR-UHFFFAOYSA-N 387.436 3.331 30 1 GGEF C=CCN=c1[nH]c(=NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]s1 1857565738 HEXLYSAFVAPOSO-UHFFFAOYSA-N 377.779 3.296 30 1 GGEF C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)ccc2OC)c1 6921116 NQOKAWUYANRQJX-UHFFFAOYSA-N 398.843 3.204 30 1 GGEF CCC[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1 100811571 XVTJACPWZSNDNS-DJPFJPOOSA-N 376.566 3.366 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(Cl)nc3)n1)CC2 113846181 GUSIXONWBMQKIS-MRXNPFEDSA-N 395.850 3.280 30 1 GGEF CC(=O)O[C@@H]1O[C@H]2C[C@@H]3[C@](C)([C@@H]4C[C@@H]5C=CO[C@@H]5O4)[C@H](C)CC[C@@]13[C@]1(CO1)C2 2356601490 XGLCMVKMPXZYOC-UUXBYZKVSA-N 390.476 3.151 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@H]21 2356626620 DNLZLOKORIRWAI-AUTRXYTDSA-N 390.476 3.001 30 1 GGEF CC(C)N1CC(=O)N=C1N/C(=N/c1ccc(Cl)c(Cl)c1)N1CCCC1 72118317 GUTYBISBHZPEED-UHFFFAOYSA-N 382.295 3.273 30 1 GGEF CN/N=C(\C)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807276 YCBFGMOJGGMQJD-KUOAAUPISA-N 393.487 3.404 30 1 GGEF CCCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 43587126 ONYHUFIHESZQGE-HSZRJFAPSA-O 391.427 3.447 30 1 GGEF CCn1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587761703 CKDVYVRALIAOKP-APPDUMDISA-N 377.261 3.496 30 1 GGEF COCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887669 XTGVERXCLGFPHK-UHFFFAOYSA-N 393.270 3.124 30 1 GGEF Cc1cnc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881591 RUSPQSCDCWOHDT-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)O 11688108 ZNACXDXLLZVMDM-IPELMVKDSA-N 387.501 3.122 30 1 GGEF CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1 13555501 LMNSIDFBLDEQGO-YZNZPZSRSA-N 396.472 3.264 30 3 GGEF Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1 13798051 RXACNOPCOXTCRT-VMZNBEPHSA-N 377.897 3.287 30 1 GGEF O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccncc3)cc1)C2)NO 28951913 IFRRSKDLVRTGSJ-XBXARRHUSA-N 385.423 3.423 30 1 GGEF Cc1cc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N=c2ccc(C#N)c[nH]2)cc(C)n1 473135462 QCSHHDMYTXAHSG-XUZZJYLKSA-N 398.466 3.362 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1[N+](=O)[O-] 587261511 CNCPDDBONJDNKG-UHFFFAOYSA-N 378.266 3.033 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)O2 587397227 YGPJURHBKNXWFB-SPLOXXLWSA-N 385.464 3.452 30 1 GGEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887582 STDUBIGWGPPFKP-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CCOC(=O)c1ncsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587899217 XFZRNNOZFFWLFU-UHFFFAOYSA-N 397.283 3.337 30 1 GGEF CCCCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C 1772610339 QVXKELIRLNDKDF-UHFFFAOYSA-N 377.452 3.037 30 1 GGEF CC(C)(C#Cc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O 1857752078 MFWZSPMQCLLWEH-UHFFFAOYSA-N 378.432 3.203 30 1 GGEF N#Cc1ccc(C2CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)cc1 66074191 HXXVAGOZLLKCRG-UHFFFAOYSA-N 387.439 3.249 30 1 GGEF N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1O[C@@H]1CCCNC1 82152830 WVKQZFKFRKWFMD-CYBMUJFWSA-N 380.839 3.424 30 1 GGEF COc1cc2c3c(c1)O[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587430579 VTIRSACLIHYHCC-BTYIYWSLSA-N 389.448 3.075 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1CN1CCN(C)CC1 587901458 DHWRUPBQNPVFIF-UHFFFAOYSA-N 399.878 3.404 30 1 GGEF COc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)c1 1772571747 BFABWEDNSAXZNN-UHFFFAOYSA-N 393.420 3.179 30 1 GGEF CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12 102970773 VYCDHFWLNPVFGH-VCHYOVAHSA-N 378.454 3.458 30 1 GGEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2[N+](=O)[O-])ccc1O 116760311 LNSAEBZJESSXMF-YBSXJGAUSA-N 383.356 3.270 30 1 GGEF CC(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 28883854 NXRIHMQKSPRTPY-UHFFFAOYSA-N 387.383 3.201 30 1 GGEF COc1c(O)c2c(c(O)c1C(C)(C)O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C=O 14761553 RCISAMDHQOFOIR-LAJNKCICSA-N 376.449 3.183 30 1 GGEF biogenic CNCc1cc(OC)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878527 IYWUBJPVLJMHOX-UHFFFAOYSA-N 391.298 3.432 30 1 GGEF COC1=CC(=CNNc2ncc(C(F)(F)F)cc2Cl)C=C(OC)C1=O 13123063 MEVNDWPDVSVCRU-UHFFFAOYSA-N 375.734 3.198 30 3 GGEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 1857616269 MVSNUOQYIMBCLK-KFMSFQHZSA-N 390.520 3.412 30 1 GGEF Cn1ccnc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2nc3c(c(N)c21)CCCC3 1857617610 QGBLQLXFWZAPJE-QGZVFWFLSA-N 378.476 3.444 30 1 GGEF N#Cc1cncc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1 1857747046 ASNDCRBLPOKXJR-CYBMUJFWSA-N 388.298 3.097 30 1 GGEF COC(=O)c1cc2ccccc2n1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 3783792 VCLAKGYAFDHQHF-UXHICEINSA-N 376.412 3.421 30 1 GGEF Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O 8671502 LXBKQPKSTVRBKQ-SSDVNMTOSA-N 393.834 3.440 30 1 GGEF C[C@H]1CC(NCCc2ccccc2)=CC(=O)[C@H]1C(=O)NCCc1ccccc1 26674597 IDJZPJPXTCLKFY-MBSDFSHPSA-N 376.500 3.287 30 1 GGEF Cc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1 28114646 NLFCLJPNQJYXHL-UHFFFAOYSA-N 379.437 3.069 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC[C@@H](C(=O)OC)[C@@]1(C)CC[C@H]2O1 2356396023 ZACPWGHMKVROGF-MRXRAUTISA-N 392.492 3.323 30 1 GGEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@H]2c1ccc(O)c(OC)c1 2356397100 GSRGQKYQEBYBAG-MWWDPVSPSA-N 398.455 3.358 30 1 GGEF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@@H]12 2356420594 HVJNKDNXBZAINT-UWFREXJQSA-N 390.520 3.028 30 1 GGEF COc1cc2c3c(c1)O[C@@H](c1cnc(C#N)c(NC(=O)C(C)(C)C)c1)[C@@H](C2)C3=O 587433650 STBCIWNNLCJINP-XOBRGWDASA-N 391.427 3.435 30 1 GGEF CCOC(=O)CS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587918093 ZYOXUSNPKRKNAG-UHFFFAOYSA-N 392.860 3.085 30 1 GGEF O=C(/C=C/c1cccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1)NO 35050411 BMMFOHWVLAPQSW-MDZDMXLPSA-N 393.468 3.172 30 1 GGEF CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO 169349171 YFPIGRVZHDCNID-UHFFFAOYSA-N 380.495 3.095 30 1 GGEF N#Cc1nc(Cl)cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587118629 PIXDILHRXKDMTC-UHFFFAOYSA-N 393.716 3.402 30 1 GGEF CCn1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587578503 AMIPRNDDAJLTQZ-NQIIRXRSSA-N 375.384 3.379 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCC[C@](C)(O)C=CC[C@@]3(C)O[C@H]3C[C@H]12 2356529786 RRXAEZZJPPNOCX-ZYSXZPBFSA-N 390.476 3.001 30 1 GGEF CC(=O)N[C@@H]1C=C(C)C=C[C@H](O)CC=C(C)C=C[C@@H](O)CC=C(C)C(=O)[C@@H]1C 2356668585 UTURGGMCWRWPTG-ZHHKINOHSA-N 387.520 3.163 30 1 GGEF COc1cccc([C@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1 103219561 QUIFQDFUUUWBMT-GOSISDBHSA-N 387.848 3.279 30 1 GGEF C=CCO[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356844648 NXOWDPQSGSJORW-NHCUHLMSSA-N 390.439 3.300 30 1 GGEF N#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCCCC2)cc1 40955320 NNDBOCHBMVOTRM-UHFFFAOYSA-N 378.461 3.092 30 1 GGEF COc1ccccc1-c1ccccc1[C@H]1[C@H](C#N)N(C(=O)C2CCC2)[C@H]1CO 95668253 QTSZKQFQUHEWSD-ONTIZHBOSA-N 376.456 3.341 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O 473168000 IYMHJOBWAFXAAI-NVMNQCDNSA-N 383.787 3.412 30 1 GGEF COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCC(=O)NO 653707418 MKODGSUIQQUUKN-UHFFFAOYSA-N 386.383 3.186 30 1 GGEF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)cc(Br)c2[nH]1 586962094 OHHLXWJBFWCDIK-ZCFIWIBFSA-N 391.254 3.128 30 1 GGEF C[C@@H]1N=C(c2ccccc2)c2ccccc2N(C/C(O)=N/C[C@@H]2CCCO2)C1=O 34861067 VYKJTMPOFFZMSH-WMZOPIPTSA-N 391.471 3.395 30 1 GGEF C[C@H]1CC/C(=N\Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 40465881 IHQXBZZISKGVHI-CCLVPQBZSA-N 381.219 3.419 30 1 GGEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1cccc(-c3ccc(F)cc3)c1)C2 72124538 YFPQGKXMFHQXOH-IBGZPJMESA-N 393.374 3.427 30 1 GGEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1sccc1Br 82064738 BTHJDXRBXRUQMW-ZDUSSCGKSA-N 398.326 3.219 30 1 GGEF N#Cc1cnn2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587585246 CVVZVZRVUDDLBY-YLJYHZDGSA-N 384.351 3.009 30 1 GGEF CC[C@]1([C@H]2C(=O)C=C(C)OC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587832281 JFAWAJGZAOIPHP-QIGVCLAPSA-N 396.256 3.374 30 1 GGEF COC(=O)c1cc([N+](=O)[O-])c(C#Cc2cc(Cl)ccc2OC)cc1OC 587900424 LYVOKXBSDQRZCF-UHFFFAOYSA-N 375.764 3.452 30 1 GGEF C=C1CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356802305 SBXMFEOGOJEIPF-WHHOJJGFSA-N 378.509 3.100 30 1 GGEF CS(=O)(=O)c1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916720 VDZYHMYWXIXMON-HXUWFJFHSA-N 382.437 3.236 30 1 GGEF Nc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1 299836511 HBYLIWOLVZTJDC-STZFKDTASA-N 397.416 3.396 30 1 GGEF CCCn1ncc(Br)c(C#Cc2cc(Cl)ccc2OC)c1=O 587912555 RUZNISWGYBFKTF-UHFFFAOYSA-N 381.657 3.478 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(CO)cc2[nH]1 587089280 OJVMWBDJKIXBHS-UHFFFAOYSA-N 392.202 3.138 30 1 GGEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O 5501005 UNANGSVPQLIDNW-XDEPDNQISA-N 388.460 3.250 30 1 GGEF biogenic N#Cc1ccccc1CN(c1ccc([N+](=O)[O-])c(Br)c1)n1cnnc1 1857606630 CXRKTLMZZSGIMW-UHFFFAOYSA-N 399.208 3.290 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587757175 NMLZUKJTLDMIBE-DYZYQPBXSA-N 377.261 3.322 30 1 GGEF Cc1ccc(C2=C(c3cnn[nH]3)C(=O)N[C@](C#CC3CC3)(C(F)(F)F)C2)cc1 1772603355 IRURZLPZORGWME-IBGZPJMESA-N 386.377 3.258 30 1 GGEF O=C(/C=C/c1ccc(CONC(=O)c2csc(-c3ccccc3)n2)cc1)NO 1857539585 IMZZOJOCRUWQEW-ZHACJKMWSA-N 395.440 3.190 30 1 GGEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@]2(C)C[C@H]2C[C@H](C)[C@@](O)(CC1)O2 2356512407 RVAPVOIDEZXMQO-QJUHAYJYSA-N 394.508 3.449 30 1 GGEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050038 HFJAVCPWJSWAEM-SJLPKXTDSA-N 398.806 3.370 30 1 GGEF C#Cc1cccc2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587793714 KPYQGIXIOQKFQP-GIGQVBGESA-N 385.236 3.299 30 1 GGEF O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2-c1ccc(O)c(O)c1 1857750601 CLGVTJAVRZUUCU-FMQZQXMHSA-N 394.335 3.203 30 1 GGEF C=C(CCC(C)C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1 2356703855 XIWOSZSAWJPJMA-DGYCAGFBSA-N 379.589 3.421 30 1 GGEF C=C(C)[C@]1(O)C[C@H]2[C@](C)(OC(C)=O)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)CC1=O 2356743054 XORCRDBQZLFCPU-HTFPWXHTSA-N 392.492 3.273 30 1 GGEF COCCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1 28646575 DNUXXTPTCFYQTL-UHFFFAOYSA-N 393.878 3.257 30 1 GGEF C=CCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356874876 ZVYAOJUUFYFWGU-UNMCSNQZSA-N 391.604 3.149 30 1 GGEF COc1cc(OC)cc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2C)c1 45190455 DYKFCWQQUISJGG-UHFFFAOYSA-N 397.416 3.430 30 1 GGEF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C#N)c(C#N)cc4[nH]3)cc12 587037236 GKFOQHLOTOVQBW-SNVBAGLBSA-N 389.444 3.054 30 1 GGEF N=C(NO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894376 HBNWUZPVPMIARH-UHFFFAOYSA-N 394.233 3.147 30 1 GGEF Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@H]1CCN(C[C@@H]2CO2)C1 1857566004 GTNZKSPATFVADY-LSDHHAIUSA-N 375.432 3.072 30 1 GGEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(OC(C)=O)C=CC[C@]3(C)O[C@@H]3C[C@H]12 2356565586 DIHRMBHCZSHQKA-XJGHEGDSSA-N 390.476 3.289 30 1 GGEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C[C@H](O)[C@H]2C)[C@H]1C=O 2356599486 BPOAUUYTDMETDO-BJPPZKAMSA-N 376.493 3.258 30 1 GGEF Cc1ccc2n(c1)cc(/C=C/c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C 26827024 DNFBZMOSYZEECG-BUZHGLPPSA-N 387.511 3.197 30 1 GGEF C=C(C/C=C/[C@@H](C(=O)O)[C@H](O)[C@@H](C)CC)CCC(=O)C1=C(O)C[C@@H](C)OC1=O 238751784 MFAWEONLRJRJLC-ZEFCQYFWSA-N 394.464 3.094 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)c1cccnc1 95605672 SBKQYWOTNLCGOO-FSSWDIPSSA-N 387.414 3.380 30 1 GGEF COc1cc(O)c(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877689 FMFZNXRWWKOAEE-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF C[C@@H](CN)Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879557 UPQZPUGKVZHEJC-AWEZNQCLSA-N 391.298 3.430 30 1 GGEF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1 586939173 YKVWQUHNYSLSMX-SNVBAGLBSA-N 389.868 3.227 30 1 GGEF O=C(NO)C1(NS(=O)(=O)c2ccc3c(c2)oc2ccccc23)CCCCC1 3817501 AUMFMPSPQGXIBA-UHFFFAOYSA-N 388.445 3.073 30 1 GGEF CCOC(=O)[C@@]1(C)/C(=N/Nc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1 102880759 QPHUIARYXQDTIZ-YYTOJMEDSA-N 399.834 3.046 30 3 GGEF Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1 66066474 RJAACRNKBHMRGF-KNTRCKAVSA-N 389.433 3.147 30 1 GGEF CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCC#CCCC(=O)OC 27880205 FULLLJDVTYEDFK-ULZKJYGBSA-N 378.509 3.177 30 1 GGEF CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)C)CC[C@]3(C)O2)C1=O 2356770419 PKJMKVUVJHKWBS-TZVXGSHHSA-N 378.509 3.292 30 1 GGEF O=C(NO)[C@H](Cc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 35270756 XINNBNKQDAPZQI-OAQYLSRUSA-N 388.467 3.299 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1 95898087 DGEMMPDKDCWCNC-VSKRKVRLSA-N 376.431 3.326 30 1 GGEF Cc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1 299869937 VRIPMQKPFGIJOH-ODPUSEOTSA-N 383.425 3.368 30 1 GGEF N#Cc1cc(O)cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587189781 DUPXVYRTVHVCLO-UHFFFAOYSA-N 396.575 3.460 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CNC(=O)N2 587884981 WHSQZVGTMQKDGZ-UHFFFAOYSA-N 388.254 3.339 30 1 GGEF Cc1[nH]c2c[nH]c(=N)nc2c1-c1cccc(C#C[C@](C)(O)c2nccs2)c1 1857601030 DMGCKUBTROHASO-FQEVSTJZSA-N 375.457 3.062 30 1 GGEF CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO 147374848 IYNWHVIBRDTPGU-VOTSOKGWSA-N 394.522 3.341 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)O)cc1 587905942 NPLMUEXFXKXPGS-GOSISDBHSA-N 383.831 3.324 30 1 GGEF N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)n2c1 1772627084 GPDRPMWKBMJMGR-UHFFFAOYSA-N 383.814 3.413 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OC)(C=C3C)[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356287588 MEANJZNKYIPBNJ-DNLJFXLDSA-N 376.449 3.080 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)c2ccccc2OC)C=C1C 2356392667 LHWPFTHTDTXEHQ-QKNQBKEWSA-N 396.531 3.419 30 1 GGEF CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@H]12 100058706 CTPOHARTNNSRSR-ONUBZDCHSA-N 398.499 3.286 30 1 GGEF in-vitro C=CCC1=C[C@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 101299607 FLIHMBQDBZWUAD-LTALHYLXSA-N 386.444 3.101 30 1 GGEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C 96921687 ZECIXPXSTBBHEA-UHFFFAOYSA-N 379.399 3.325 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(-n2[nH]c(C)c(CCO)c2=O)cc1 587907082 DLUKPPXFMMTZEE-UHFFFAOYSA-N 382.847 3.071 30 1 GGEF CC(=O)Nc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879699 FOHFPDFSNFSNQX-UHFFFAOYSA-N 390.270 3.244 30 1 GGEF CCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21 587888464 LHKQZGYTRDSRAI-UHFFFAOYSA-N 387.270 3.468 30 1 GGEF CCOC(=O)CC[C@]1(c2ccc(C#N)cc2)c2ccsc2CCN1C(N)=O 962697235 FZMRTUGFAPBOJS-FQEVSTJZSA-N 383.473 3.143 30 1 GGEF CCO[P@@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)NO 13472498 DWFUVVZGNJNHKO-WINIVTDRSA-N 388.404 3.391 30 1 GGEF CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 36338597 MTWKPLOOPDPZCJ-SFHVURJKSA-O 393.614 3.376 30 1 GGEF C/C(=N/Nc1ccccc1)c1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 71331597 QHNWVIXXCDXROT-DIPCLTNNSA-N 393.443 3.339 30 1 GGEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)C[C@@H]3N4)cc2)cc1 100101588 YQGYXFVIUGYHFS-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCc3cn[nH]c3)cc2)cc1 113411766 ULACQIXMRDNBEL-SFHVURJKSA-N 387.483 3.498 30 1 GGEF C#Cc1cccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc12 150157610 VYUVGFPNMUTKOT-UHFFFAOYSA-N 380.411 3.333 30 1 GGEF O=C(NO)c1ccc(N[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1 168961729 YZMMIKVAAIZQTM-HNNXBMFYSA-N 379.338 3.042 30 1 GGEF CCOC(=O)c1nn(C(=O)[C@H](C)Oc2ccccc2Cl)c(OCC)c1C#N 587874555 BKTGKPZXHLJWRE-NSHDSACASA-N 391.811 3.091 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](CCC[C@@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356751120 JNHPBAOKJPVXPD-GELUBGBASA-N 398.496 3.397 30 1 GGEF CCOc1ccccc1[C@](N)(c1nc2cc(C#N)c(C#N)cc2[nH]1)C(F)(F)F 587091575 GDCVSYHLYKOPQE-SFHVURJKSA-N 385.349 3.470 30 1 GGEF Cn1[nH]c(=N)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886613 NOJSVPKKMNZVHI-UHFFFAOYSA-N 387.270 3.003 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@@H](C)OC(=O)C(C)=CC)cc2[C@@H]1OC(C)=O 2356466509 ISHULZYKQRCMJB-VMDGZTHMSA-N 388.416 3.351 30 1 GGEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356494245 WVRZJAMAOJQSRN-OYGDUULSSA-N 386.488 3.158 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@]4(C)C[C@]12O 2356793375 KKZDTAKQLNWWOP-GFJXEVPCSA-N 376.493 3.332 30 1 GGEF CC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO 95898042 FHQNTJUBGIRGFL-FSSWDIPSSA-N 379.504 3.389 30 1 GGEF CO[C@@H]1CCC(=O)C2=C1O[C@@]1(C)CC=C([C@H](C)CC[C@H](O)C(C)(C)O)[C@H]1C2 238732350 YXQFYLGTHBJWPD-ZLUZAOEOSA-N 378.509 3.292 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cc1C(=O)O 587887637 WIFQLHGKYFFYHD-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C/[C@@H](C)C1 169304762 LRQSUMUIBKNZKW-LWELTMSXSA-N 396.549 3.416 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CCC[C@H](C)[C@H]2OC(C)=O 2356511518 CGVZYHBETIKAGN-RGUXXRPSSA-N 392.492 3.081 30 1 GGEF COc1cc(O)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=O 238768480 ZDZUEPRTVMKVKZ-UHFFFAOYSA-N 384.384 3.322 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1cccnc1 95667891 GHYPYEGRPYMMTG-AOHZBQACSA-N 383.451 3.170 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1O 587892691 XWCNDRMNYOOVMI-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ncc12 587885303 DWGNHMAHSMHRST-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF CC1=C[C@@](C)(c2cc(NC(=O)c3cnc(C#N)cn3)ccc2F)NC(=N)S1 1772640409 YQSNBBODGPCIPF-SFHVURJKSA-N 382.424 3.130 30 1 GGEF C=C(c1ccc(C)c(O)c1O)[C@H](C[C@H](O)C(C)(C)OC)OC(=O)C(C)=CC 2356434839 GONLGJQVJGQQBZ-IRXDYDNUSA-N 378.465 3.473 30 1 GGEF N#Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCC(F)(F)F)n2)cc1 82195572 BRPWQHUGUZSFLF-AWEZNQCLSA-N 380.395 3.329 30 1 GGEF NC(=O)c1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879954 MORKLGZQURCIEC-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF N=c1[nH]c(C2CC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897904 ZMTZEHUPSRNSCC-UHFFFAOYSA-N 380.300 3.450 30 1 GGEF Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2n1 587089833 ZPAOFTRNOYRZDW-UHFFFAOYSA-N 377.191 3.349 30 1 GGEF C=CCCC[C@H](O)C[C@H](O)CC[C@@]12CC[C@H](C)[C@@H](O1)[C@@H](CC=CCCO)O2 2356480985 YOCZDEFHAIBEAQ-IUVRRTPNSA-N 382.541 3.474 30 1 GGEF C=CC[C@H]1C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O 70455312 OAMMTVKNLCCRSI-JRLJOTDESA-N 376.449 3.391 30 1 GGEF biogenic,in-vitro C[C@]12c3[nH]c4ccccc4c3C[C@@H]1CC[C@@]1(O)C3=CC(=O)[C@H](O)[C@H]3CC[C@]21C 136837916 AOOJCQLUWQYYPG-IKZDRQMHSA-N 377.484 3.409 30 1 GGEF O=C(C=C1c2ccccc2CCc2ccccc21)NCCCCCC(=O)NO 40420332 NHPDHPQITSHTKG-UHFFFAOYSA-N 378.472 3.399 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(C#N)cc3)ccc1N(C)[C@H]2CO 95878081 BJYUXHRDWLPNLL-HARLFGEKSA-N 375.472 3.336 30 1 GGEF O=C(NO)c1ccc(N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1 168961630 YZMMIKVAAIZQTM-OAHLLOKOSA-N 379.338 3.042 30 1 GGEF C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@H]1c1ccccc1 29308171 XXTJSCZDJAZXOP-YAQOUWLDSA-N 376.481 3.161 30 1 GGEF C/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCC[C@H]2C1 1911583850 GOAAJYHWLDKFKM-HKNSOBRKSA-N 383.423 3.160 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]21C 238733939 BHHYRGMRSFZNGV-WAAHBIMHSA-N 378.509 3.434 30 1 GGEF CCCCCCCCCCCCCCCCNC[C@@H](O)[C@H](O)[C@H](O)CO 653859571 IPCCMQWSEUDYFD-NJYVYQBISA-N 375.594 3.132 30 1 GGEF Cc1csc([C@@](O)(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)C(F)(F)F)n1 587092756 AMOHLEWVKSXWDY-ZDUSSCGKSA-N 387.774 3.241 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)n1 587881565 QQUVJNOIAOYYAP-UHFFFAOYSA-N 379.243 3.116 30 1 GGEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(Br)c1 82064516 WBEHDAXEJYJRFZ-INIZCTEOSA-N 392.297 3.158 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2OC(C)=O 95619328 AVAGQVZSHJYDED-NWAIQIOLSA-N 390.476 3.352 30 1 GGEF endogenous,in-man CCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@H](c4ccccc4)N3N2)cc1 473128427 ZPGGIZYNNCLOFW-GOSISDBHSA-N 375.432 3.006 30 1 GGEF N#Cc1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598851 YNXLSUJDPKIMBQ-PGRDOPGGSA-N 384.347 3.073 30 1 GGEF CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccccc21 13817189 UFTGPQLLYCXPIL-UHFFFAOYSA-N 381.407 3.269 30 1 GGEF COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/C1CCN(C)CC1)c1ccccc1 169721340 IMCOBEBDZLOVCF-WBCOUHNMSA-N 391.471 3.092 30 1 GGEF C=CCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 38791446 XNDMKOYJBQLIFZ-GOSISDBHSA-O 396.485 3.120 30 1 GGEF C=C[C@@]12CN(C(=O)OCC)CC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2 66104707 XMPQHDBGVZIIJS-WTOYTKOKSA-N 398.459 3.012 30 1 GGEF CCOC(=O)C1=C(N2CCC(C)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O 169702594 FKEBEPKKNMVZFC-WJDWOHSUSA-N 381.432 3.010 30 1 GGEF COC1=C2CCCCCC(=O)CCc3ccc(O)c(c3)C(=C(OC)C1=O)C2=O 238755262 SAZOPXPJHJOHJZ-UHFFFAOYSA-N 384.428 3.268 30 1 GGEF CC(=O)OCC=C(CO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1O[C@@]12C 2356769650 KSFPKPWLSKMJRE-VTWPTRDNSA-N 380.525 3.229 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](OC(C)=O)[C@]1(C)CC[C@@H](O1)C(=C)CCC[C@@H](C)[C@@H]2O 6488191 VZRGSEITNXYROX-XDAOFUGJSA-N 392.492 3.081 30 1 GGEF N#Cc1c[nH]c(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)n1 103281344 KSSUPGRPFLARDM-UHFFFAOYSA-N 391.475 3.323 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CC[C@@H]2OC(C)=O 2356616235 SXSOYTHMKCYVOO-RLZRBERESA-N 392.492 3.225 30 1 GGEF CNc1c(C#N)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12 84597046 XTLQSYDWFZFRGT-UHFFFAOYSA-N 376.464 3.403 30 1 GGEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)/C(C)=C\C)[C@@H]12 238767359 KEZSKLRXKBNYBG-IQHQTUSASA-N 388.460 3.270 30 1 GGEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)NC(C)C)[C@H]2CO)cc1 95871784 JSSFTQYCWBISEN-HKBOAZHASA-N 379.460 3.132 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccncc1 95872008 AAJOACRDBODUSW-ZDXQCDESSA-N 383.451 3.170 30 1 GGEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587881074 LTUINXKGKBPFLC-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF N#Cc1nc(Cl)cc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c12 586983309 ATNHOYAQORBBLU-SNVBAGLBSA-N 376.645 3.488 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C=C(C(=O)N[C@H](C)CO)CO2 587908788 JEAINTFKRYVMIF-CQSZACIVSA-N 397.858 3.021 30 1 GGEF C[C@@H](CN)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882202 OZTDSOKYLKZYHE-AWEZNQCLSA-N 391.298 3.430 30 1 GGEF CCn1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587578504 AMIPRNDDAJLTQZ-RXVVDRJESA-N 375.384 3.379 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)O2 587386045 GSVUWAMROLYGRT-FQEVSTJZSA-N 376.453 3.175 30 1 GGEF N#Cc1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 1857560197 QXAOXNWNCDEGGM-UHFFFAOYSA-N 387.443 3.333 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@H](C)[C@]13C 2356477682 DMGXAFCAJJJRDI-QPBFKIEOSA-N 390.476 3.448 30 1 GGEF C[C@]12[C@H](O)C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 2356658169 IOESFCJFZOAUMQ-UNTFZJFLSA-N 398.499 3.341 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573121 XSESCRDCQKNHOD-LFRPXUGBSA-N 381.384 3.205 30 1 GGEF CCc1nccc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1C 202383872 YPOSHBMOWZCDKY-UHFFFAOYSA-N 391.496 3.400 30 1 GGEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(OC)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356630897 JAMZEOSUOWUTMU-ORVUWSRISA-N 392.492 3.486 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)C1CCOCC1 95872037 XMBBMDRUUDORIL-FDFHNCONSA-N 380.488 3.249 30 1 GGEF COCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889743 WTFZQCCHERQZJS-UHFFFAOYSA-N 393.270 3.124 30 1 GGEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)cc(OC)c1OC 1857573954 XIMRJAJPDFCREW-BEQMOXJMSA-N 380.444 3.089 30 1 GGEF Cc1ccncc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201070 SSCFMHMRAAICEV-UHFFFAOYSA-N 384.392 3.389 30 1 GGEF N#CCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636858 KIOYNJAWIYWDES-KDURUIRLSA-N 396.535 3.208 30 1 GGEF CC1=C[C@@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC(=O)[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356586026 JOVYFBWUUNMLHV-FIEIAYSHSA-N 375.509 3.289 30 1 GGEF Cc1cc(S(=O)(=O)N2CCC(CCCC(=O)NO)CC2)cc2ccccc12 36475712 VXFNAKBFDIXUIE-UHFFFAOYSA-N 390.505 3.225 30 1 GGEF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)C[C@H](O)[C@H]1O 255218827 HVJNKDNXBZAINT-HAEIOEHTSA-N 390.520 3.028 30 1 GGEF O=Cc1ccc2n[nH]c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587890829 WIGHLOAXFJZSGJ-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C 14972164 HTRJYWNEPLFXGA-MSOLQXFVSA-N 389.496 3.151 30 1 GGEF N#C[C@@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1 2342773 LDZFLUKAAFJUEB-HNNXBMFYSA-N 384.486 3.330 30 3 GGEF COc1ccc(S(=O)(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc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c1cc(O)c2c3c1C(=O)C=C1[C@@H]3c3c(c(O)cc(O)c3C(=O)C1(C)C)C2=O 4017533 IONFRYWOAORJAZ-AWEZNQCLSA-N 376.364 3.133 30 1 GGEF biogenic CCCCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O 73129524 ZPDVFQAFZHMWJF-QFIPXVFZSA-N 391.471 3.092 30 1 GGEF CCOC(=O)c1cc([C@H]2CCN(c3ccccc3)C2=O)c(C(=O)/C=C(/C)O)[nH]1 102957493 ZPCWZHVQKBCJTQ-BMOGTNHUSA-N 382.416 3.356 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)[C@]3(CCN=N3)[C@@H]21 2356552458 QRDGYKIJVJGEHY-DXVUAXGJSA-N 390.480 3.368 30 1 GGEF N#Cc1ccc(-c2ccc(Oc3cncc(NCCOCCO)n3)cc2)cc1 82068536 KOBHVGOYIXOAKD-UHFFFAOYSA-N 376.416 3.228 30 1 GGEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@H](COC(C)=O)[C@@H]1COC(=O)[C@@H]1O 140372425 PSHJQGSIUUBXHM-NINFVWNASA-N 378.509 3.498 30 1 GGEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@H]3n1cc(-c2ccccc2)nn1 96934573 SHUXNSNSUAWQJS-HNNXBMFYSA-N 377.787 3.238 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)cc(C)c3[nH]2)C1=O 587038686 LBANCXSNGSVHPR-LLVKDONJSA-N 380.267 3.426 30 1 GGEF C[C@H](C(N)=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880220 UBLKQJHGLURMID-ZDUSSCGKSA-N 389.282 3.293 30 1 GGEF C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H]([C@@H](C)O)N(C)C1=O 101829277 OWLLKWVVYKECIA-KOUQPKEBSA-N 387.520 3.410 30 1 GGEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992955 LCBFROAAJLRRGE-FDCFBWIESA-N 386.360 3.305 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC(C)(C)C3)n2)cc1 113412246 ZCPTYWZGTOWOBB-QGZVFWFLSA-N 376.504 3.180 30 1 GGEF C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CF)[C@@]2(C)CCC(=O)C=C12 2356702895 AQKQDPGSWSFRHL-RUSMUFEMSA-N 378.484 3.005 30 1 GGEF O/N=C(/c1cccnc1OCC(F)(F)F)N1CCN(c2ccc(F)cc2)CC1 72102223 QSOVEQOUUIMCLZ-JLPGSUDCSA-N 398.360 3.120 30 1 GGEF CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1 148504123 XIYLXGUWKRQALC-UHFFFAOYSA-N 377.469 3.213 30 1 GGEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O 95561662 ZSHOEUJOJHPBFX-MTJSOVHGSA-N 389.455 3.198 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@@]2(C=C[C@@H]1OC1(C)C)COC(C)=O 2356558915 PTNNKASIHILQBL-NVLKQDPOSA-N 390.476 3.099 30 1 GGEF CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1C#N 95898041 FHQNTJUBGIRGFL-BDTNDASRSA-N 379.504 3.389 30 1 GGEF NC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878736 RLRNLNCCRDPSFS-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF O=C(O)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886819 ZQNMIBSOTPUNCQ-UHFFFAOYSA-N 392.238 3.167 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncnc(O)c2s1 587898141 DIJIAQZZXRTOHR-UHFFFAOYSA-N 392.267 3.414 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(CO)[nH]c2c1 587886809 QMTCUWUHAUNWCP-UHFFFAOYSA-N 388.254 3.072 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1 587913787 HKRAFMYTRTXMPF-UHFFFAOYSA-N 389.782 3.415 30 1 GGEF N#Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)cc1 1857635708 VNOIISWSHOWBRB-OAHLLOKOSA-N 399.255 3.359 30 1 GGEF COc1c2c(c(O)c3c(OC)c(C)ccc13)C(=O)C1=CC[C@](C)(O)C[C@H]1[C@@H]2O 13368543 DLWWLZQHBLQMBR-JCHSIQAQSA-N 384.428 3.188 30 1 GGEF biogenic C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@@H]2OC(C)=O 38896466 LCYNORHWGQHDLP-IIVBGBTBSA-N 384.428 3.167 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(O[C@H](C)C(F)(F)F)nc2)cc1 142353410 OLENDAMPCNKJBY-UONOGXRCSA-N 391.393 3.273 30 1 GGEF CCOc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1F 149932458 QAWBEKVAJMYSGM-LJQANCHMSA-N 384.411 3.401 30 1 GGEF CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cn1 203852942 TWOMKSLONYYWCM-UHFFFAOYSA-N 383.455 3.480 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C=CC(=O)C2=O 587884310 IWAMXDWASBVDDK-UHFFFAOYSA-N 398.245 3.482 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C 587885502 LOZNMTKNRZKSLB-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF N#Cc1c[nH]c([C@]2(C(Cl)(Cl)Cl)NCCc3nc4ccccn4c32)c1 962982550 IVBUCGNUJZRJEN-HNNXBMFYSA-N 380.666 3.294 30 1 GGEF C=CCc1cc(/C=C/C(=O)c2cccc(NS(C)(=O)=O)c2)c(OC)cc1O 1857580091 FYOQGABDNGIYHZ-MDZDMXLPSA-N 387.457 3.397 30 1 GGEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356398483 SQOCWKNXBUYSGR-YQVWRLOYSA-N 395.469 3.263 30 1 GGEF CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21 8579373 JCWCUPNPWLPLTN-RNIAWFEPSA-N 387.443 3.434 30 1 GGEF C[N+]1(CC(=O)c2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](O)c1ccccc1)C2 100371779 REFUXNZBPJQVLU-YCJFNXDBSA-N 394.491 3.286 30 1 GGEF in-man CO[C@@]12CCCC[C@H]1c1ccc(F)cc1/C2=N/OC[C@@H](O)CNC(C)(C)C 26955744 HRBIWFBRCHMSNN-CNQOUTFJSA-N 378.488 3.352 30 1 GGEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1 26378178 SILIZLDVCNOAMI-LLVKDONJSA-N 392.799 3.176 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@H](CO)N(C)C1=O 2356484581 ZTPMRDYXXHRMRU-LCDARAJGSA-N 387.520 3.411 30 1 GGEF CN(/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2)C(C)(C)C 71319324 WFIFDHFKQCORMM-GZBFAFLISA-N 380.514 3.015 30 1 GGEF N#Cc1cccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 45287609 IYVNMSSWSOCRJT-SFHVURJKSA-N 376.372 3.308 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@@]3(COC(C)=O)O[C@@H]3C[C@H]12 147182010 KORREFUCEHZSEK-SIYWSLKXSA-N 390.476 3.003 30 1 GGEF CC(C)C[C@@H](C(=O)NCC#N)c1ccc(NC(=O)NCc2ccncc2)cc1 59701568 QGMCEXPZFZHCKX-LJQANCHMSA-N 379.464 3.173 30 1 GGEF CC=C(C)[C@]1(OCC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32 2356581622 CYVHXUJNCFKTBE-SAGMEGEUSA-N 388.460 3.224 30 1 GGEF C=CCNC(=O)[C@@H](CCCCC)N(Cc1ccncc1)C(=O)c1cccnc1 28952942 ACYDTSGNDXPNKC-HXUWFJFHSA-N 380.492 3.370 30 1 GGEF CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)cc1 222131558 XVEXWWGWAITJFF-UHFFFAOYSA-N 391.479 3.080 30 1 GGEF COC(=O)c1ccc(-c2c(C#N)n(O)c3cc(Cl)c(Cl)cc3[n+]2=O)cc1 377811971 CBKUBURNUXWKDD-UHFFFAOYSA-N 391.190 3.425 30 1 GGEF CCOC(=O)[C@@H](O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)OCO2 587910171 MUCWEPJTEVFJAE-SFHVURJKSA-N 388.803 3.074 30 1 GGEF C[C@@H]1CC(NCCc2ccccc2)=CC(=O)[C@@H]1C(=O)NCCc1ccccc1 26674588 IDJZPJPXTCLKFY-WZONZLPQSA-N 376.500 3.287 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C 2356464515 MNVRAOVFMUQPHL-CSLRNZCASA-N 390.476 3.455 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)CC(C)C)C(=C)[C@@H]12 2356654046 VMZPMJZNNBIDDN-GKBFQHABSA-N 388.460 3.272 30 1 GGEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccco1 72123550 IHFGIQPNVHHNGM-AWEZNQCLSA-N 380.857 3.020 30 1 GGEF C[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1 34340442 OCJYJJSGANKJAI-UHLUBPPHSA-N 394.196 3.168 30 1 GGEF O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1 40896577 VETFNWHZDHZTFS-UHFFFAOYSA-N 386.433 3.269 30 1 GGEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387093 NBBOGBKZDNMWBO-QFIPXVFZSA-N 396.443 3.437 30 1 GGEF N#Cc1cnn2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587585245 CVVZVZRVUDDLBY-XLIONFOSSA-N 384.351 3.009 30 1 GGEF CCOc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1 587889785 YFSKDSUFDHBKDO-UHFFFAOYSA-N 378.259 3.080 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccccc1C#N)=C\CC[C@@]1(C)O[C@@H]21 1772646475 AKNDREKQVLFGKE-XYIACHFOSA-N 393.439 3.471 30 1 GGEF CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(OC)c(C(=O)c2ccc(C#N)cc2)c1F 1772590664 QZSUFAVKQWNRCM-CXAGYDPISA-N 397.450 3.242 30 1 GGEF C=CC1=C2C=C(C3CC3)N(C3CC3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O 13817651 ZOSBVEBSFZDLHP-HSZRJFAPSA-N 391.423 3.485 30 3 GGEF CC(=O)OCC=C(COC(C)=O)[C@@H](CC=C(C)C#CC=C(C)C)OC(C)=O 2356420627 INCNWKZUKOJACC-OAQYLSRUSA-N 376.449 3.277 30 1 GGEF Cc1ccc(C(=O)/N=C(\N)N(C)c2cccc(I)c2)cc1 26935157 DVWAJWNPFHIYRL-UHFFFAOYSA-N 393.228 3.191 30 1 GGEF C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(C)=O 238759986 OLEWIVTYEADTEE-HZEQJUAISA-N 384.428 3.372 30 1 GGEF N=c1[nH]c2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2s1 587898653 KFDOQXZEQVNJCZ-UHFFFAOYSA-N 391.283 3.121 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]cnc2c1 587888283 FESGAAHTTQXYHB-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(=O)n(C(C)C)c2s1 103264830 LGFKSIAROJRJDY-UHFFFAOYSA-N 382.449 3.114 30 1 GGEF CO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041249 MTQVBIDLIJMPSF-KTZMUZOWSA-N 385.427 3.044 30 1 GGEF CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N\O)cc1 299857684 OXSUHSQWSLABCN-UNOMPAQXSA-N 376.434 3.247 30 1 GGEF CC1=C[C@H](c2ccccc2)N2NC(=NC(=O)c3ccc(OC(C)C)cc3)NC2=N1 473124829 PPXUABDUEDMMRT-LJQANCHMSA-N 389.459 3.395 30 1 GGEF O=C(O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CS)Cc1ccccc1 13738060 QHBXTFDXKVCACS-ZWKOTPCHSA-N 389.542 3.278 30 1 GGEF CCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1 14140601 VECLHVVFVIYQMM-GVDBMIGSSA-N 380.510 3.002 30 1 GGEF C=Cc1cc(C#N)cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1Cl 169711961 FUXSYWZCKDTTKK-UHFFFAOYSA-N 376.811 3.482 30 1 GGEF Cc1ccccc1[C@@H](C)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735609 ZZUNCDMEACMLMW-CCKFTAQKSA-N 387.501 3.162 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1 95662039 ZKOUALMWYSDSRC-DNVJHFABSA-N 399.450 3.250 30 1 GGEF COc1ccccc1-c1ccc([C@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95896140 YNIGVYRTJSNRIP-ONTIZHBOSA-N 376.456 3.341 30 1 GGEF COc1cc(Br)c([C@@H](N)c2nc3cccc(C#N)c3[nH]2)cc1OC 586977233 ZYYFMYYIEJZVQM-OAHLLOKOSA-N 387.237 3.262 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C1=O 587039027 OIJINAMEQZGSMX-QGZVFWFLSA-N 393.472 3.187 30 1 GGEF CCOC(=O)c1nn(-c2ccc(Br)c(C)c2)c(OCC)c1C#N 587877049 YDVLFLPEPGORLX-UHFFFAOYSA-N 378.226 3.390 30 1 GGEF COC(=O)C1(C(=O)OC)CCC[C@@]2(C=O)[C@@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@H]12 2356357739 UICODADYHFQXOT-MXKQVUDYSA-N 388.460 3.283 30 1 GGEF C=C[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356680196 YLQUEZKRWSZMBS-SIIHOXLZSA-N 382.460 3.298 30 1 GGEF CNS(=O)(=O)c1ccc(-c2cccc([C@H](CC(C)C)C(=O)NCC#N)c2)cc1 59701684 GSQNEYMBWNLDSX-FQEVSTJZSA-N 399.516 3.031 30 1 GGEF CS(=O)(=O)Nc1cccc(-c2cc(-c3cccc(F)c3)c(C#N)c(N)n2)c1 95592623 JTRFORKMIGOCFI-UHFFFAOYSA-N 382.420 3.380 30 1 GGEF CC(=O)NC(=O)[C@@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccc(C(F)(F)F)cc1 95807820 MTAPZUWOPDHQJR-NTNLXDHBSA-N 376.334 3.466 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21 95878084 BJYUXHRDWLPNLL-JMUQELJHSA-N 375.472 3.336 30 1 GGEF COc1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878953 ZJAYPAFUWYPIMA-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2nc(Cl)ccc2n1 587889747 WWMHGHZIJSCEHU-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF CC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc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c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356844647 NXOWDPQSGSJORW-LEWJYISDSA-N 390.439 3.300 30 1 GGEF COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(C#N)cc1)C2=O 103119870 BXUCZVHFAHHIOM-UHFFFAOYSA-N 395.802 3.298 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3C[C@H]4CCC[C@@H]4C3)n2)cc1 113409565 YXQRQKFILNNGPO-ZPMCFJSWSA-N 388.515 3.180 30 1 GGEF COc1ccc(OC)c(NC2=CC(=O)c3c(cnc4cccc(O)c34)C2=O)c1 101894819 ZZAPTYATMWBBNZ-UHFFFAOYSA-N 376.368 3.333 30 1 GGEF CCc1c([C@@](C)(O)CS(=O)(=O)CC)[nH]c2cc(C(F)(F)F)c(C#N)cc12 28817210 UFWYRFUNCVZCRI-INIZCTEOSA-N 388.411 3.263 30 1 GGEF C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@H]32 2356440001 JNAUHZYEDHLHAJ-OHRYMORCSA-N 384.428 3.270 30 1 GGEF C[C@H]1CC/C(=N\Nc2cccc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21 40466482 NUJXFYUASPQEIU-HZJUAFKKSA-N 380.326 3.131 30 1 GGEF CC(C)[C@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 96941838 IJRNJILITQTTQC-CEXWTWQISA-N 388.508 3.429 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1CO 95897887 AWRYHAWADZBOAG-QHAWAJNXSA-N 379.460 3.134 30 1 GGEF COc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(O)c2C#N)cc1 3649592 RODNYJWHFJDSLM-UHFFFAOYSA-N 387.443 3.056 30 1 GGEF CC(=CCC[C@](C)(O)[C@H]1CC2=C(CC[C@H](O)C2=O)O1)CCC=C(C)C(=O)O 2356395002 JWYZXXJKVUAVGS-CDXJDZJCSA-N 378.465 3.042 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@H]3CCNC3)cc2)cc1 113411622 BECYURGHQXMVCO-GCJKJVERSA-N 376.500 3.142 30 1 GGEF CC#C[C@H]1C[C@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45260662 IWPLJEVPDSNRHR-XAYKYTGQSA-N 375.881 3.153 30 1 GGEF N#Cc1c(Cl)n([C@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 49032116 CPZOONBRMDNULH-BYNQJWBRSA-N 379.602 3.062 30 1 GGEF CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2CCCO2)nc1=O 220166227 BESMJXFTEJVGFG-GOSISDBHSA-N 378.472 3.422 30 1 GGEF N#Cc1ccc2c(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)coc2c1 587279542 KRJAFRNAJNEMJW-UHFFFAOYSA-N 380.425 3.320 30 1 GGEF Nc1c(F)cc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892890 ZVZRXKQMQUEFPD-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF N#Cc1c(C(=O)/C=C/N2CCOCC2)nn(-c2ccccc2)c1-c1ccccc1 66251632 OENXDWVWAJILMZ-VAWYXSNFSA-N 384.439 3.440 30 1 GGEF CN1C(=O)CC(C)(C)c2cc(NC(=O)CCCCCCC(=O)NO)ccc21 222889586 KCARGDLUZPOPSG-UHFFFAOYSA-N 375.469 3.115 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(O[C@@H](C)C(F)(F)F)nc2)cc1 142353217 OLENDAMPCNKJBY-KGLIPLIRSA-N 391.393 3.273 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@@]3(C)[C@H](OC(=O)C(C)C)[C@H]12 238782991 QZMGWKYDRYCVCR-KSZKVXGTSA-N 376.449 3.104 30 1 GGEF CCCCN(CCc1ccc2c(c1)OCO2)Cc1ccc(/C=C/C(=O)NO)o1 96915104 PGKXGSGRVMYYMJ-VQHVLOKHSA-N 386.448 3.372 30 1 GGEF CCCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=N)[nH]1 587886052 ZCLVFZYSUMQISI-UHFFFAOYSA-N 379.291 3.113 30 1 GGEF COC(=O)[C@@H]1CC(=O)N(c2cccc(C#Cc3cc(Cl)ccc3OC)c2)C1 587904993 GBRBHNLWKMWBNL-MRXNPFEDSA-N 383.831 3.274 30 1 GGEF CC(C)(O)CC(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 13432999 SSVCWGOBJQUUGH-UHFFFAOYSA-N 375.428 3.030 30 1 GGEF biogenic CCCC1=C/C(=C2\NNC=C2c2ccc3c(c2)OCCCO3)C(=O)C=C1OC 104015289 BAQWREMCLUIZTJ-CJLVFECKSA-N 380.444 3.390 30 3 GGEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cccnc3Cl)n1)CC2 113844126 IPTUCKHDHNGQHC-HNNXBMFYSA-N 395.850 3.280 30 1 GGEF C[C@H]1O[C@]23CC[C@H]([C@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](O)CC[C@]12C 2356444082 JCRLDSCFBFVIJA-ZFGUGYRTSA-N 376.537 3.478 30 1 GGEF c1ccc(N2CCN(CCCCC/N=C3/COc4ccccc4N3)CC2)nc1 26471586 RWDBDUKKVDGKLL-UHFFFAOYSA-N 379.508 3.277 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@@H](C)O)C1=O 2356504458 SAVBYHHROQZLEY-OLYVZKODSA-N 387.520 3.458 30 1 GGEF CN(C)CCn1c([C@H]2C[C@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120427 KKLRZFCXMVBPRB-DOJOMBEPSA-N 390.487 3.388 30 1 GGEF CCCCCCCC/C=C/c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 43587307 XCUVCUUCTRZEOI-FMQYZMKESA-N 390.480 3.394 30 1 GGEF C/C=C(\C)C(=O)O[C@H](CCC(C)(C)O)c1cc(O)c2c(c1O)C(=O)C=CC2=O 238779447 DVLUPVYLLRLAMD-QHQPLOKBSA-N 388.416 3.135 30 1 GGEF C=C([C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C)[C@@H](CC=C(C)C)OC(C)=O 238778794 MNVRAOVFMUQPHL-FFUNNMLOSA-N 390.476 3.455 30 1 GGEF C=CCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21 2356864835 WADUILXEQZWZHD-RBBKRZOGSA-N 391.604 3.149 30 1 GGEF COc1cc(/C=C/C(O)=C/C(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 147081863 HBIQXNIGKLGXTQ-LHCFMRNMSA-N 386.400 3.263 30 1 GGEF N=c1[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccncc12 587888722 RQKRYGVCDYVNMQ-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF CCCOC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1 1857758327 POTLGTWATSGEQK-HYARGMPZSA-N 385.489 3.243 30 1 GGEF CN1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1 95875366 XOKMPFCSEYGAFJ-KMDXXIMOSA-N 378.491 3.080 30 1 GGEF COc1cc(NC(=O)/C=C/c2ccc(NOC(C)=O)cc2)cc(OC)c1OC 169310432 VCXBALSGAMXWST-JXMROGBWSA-N 386.404 3.254 30 1 GGEF CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C 253666918 HQGLTMUVZGGYQH-MXEPURNFSA-O 377.549 3.476 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cn2cc(C#N)nc2c(Br)n1 587912392 GRSVUINKGZMCRP-UHFFFAOYSA-N 387.624 3.425 30 1 GGEF CC(=O)OCC=C(CO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1O[C@]12C 2356769648 KSFPKPWLSKMJRE-IVRVAPHLSA-N 380.525 3.229 30 1 GGEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)CO)[C@H](C)C1=O 2356334208 BISKIPFYEROROF-BQJUDKOJSA-N 392.536 3.465 30 1 GGEF N#CCc1nn(-c2ccccc2)c(NC(=S)c2ccc(O)cc2O)c1C#N 103194625 RCZBKBSXSFPKAK-UHFFFAOYSA-N 375.413 3.009 30 1 GGEF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C=CC(=O)[C@@H](O)CC1 2356606072 BVKOTAZOMFVYMH-ADGCCGQQSA-N 399.531 3.141 30 1 GGEF CCC1=CC[C@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 84652013 UTUJKBUHRNZPHE-GSVAVMSOSA-N 385.504 3.107 30 1 GGEF N#CN/C(=N\CCCCCCOc1cccc([N+](=O)[O-])c1)Nc1ccncc1 26827902 QLTAXAUXLSOPHF-UHFFFAOYSA-N 382.424 3.468 30 1 GGEF C/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)CC/C=C(\C)C(=O)O 96933288 IBSUBHFSOZBARY-NQKOLOIPSA-N 378.465 3.042 30 1 GGEF Cc1c(C(=O)NCC#N)sc2ncnc(Nc3cccnc3OC(C)C)c12 118884037 HEMRMSZXMQKSBP-UHFFFAOYSA-N 382.449 3.179 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)/C(C)=C/C 238784391 KTEUCPFBTTWNQY-NWAIQIOLSA-N 390.476 3.352 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428786 QXLSONMBSNFLNI-HYFFOGBASA-N 377.396 3.041 30 1 GGEF CC(C)(C)OC(=O)N1CC[C@H]1c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587651417 SPYFLOBGADHSMI-HNNXBMFYSA-N 375.450 3.125 30 1 GGEF CCNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883161 ZCPYIXOPZMQPKB-UHFFFAOYSA-N 389.282 3.454 30 1 GGEF CCC=CCC1=C(CCCC[C@H](CCC(=O)OC)OC(C)=O)[C@@H](O)CC1=O 2356843339 NKVKFUCSRJQDFL-UZLBHIALSA-N 380.481 3.418 30 1 GGEF CC1(C)OC([C@@](C)(O)CCOc2c3ccoc3cc3oc(=O)ccc23)=CC1=O 13460466 XMZIWYVGSYCTAV-NRFANRHFSA-N 384.384 3.321 30 1 GGEF biogenic,in-vitro CCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21 43012619 KXFNCJMISXQWQM-DARPEHSRSA-N 392.459 3.360 30 1 GGEF CN(C[C@@]1(c2cccc(Cl)n2)CO1)S(=O)(=O)c1ccc2c(c1)CCCC2 103277542 VHETZTJVIFPRGX-IBGZPJMESA-N 392.908 3.160 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)CC(C)=CCCC(C)=CCC[C@@]2(COC(C)=O)O1 254076739 KMXSIXIXRFATQL-WAGURGNTSA-N 390.476 3.352 30 1 GGEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cc3c(cc2-c2ccccc2)OCO3)C1 1857580784 OCLQCJJOKMBMAQ-YXUUZYBBSA-N 396.443 3.229 30 1 GGEF CC(=N)[C@@H](C#N)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1 4617416 AAFUNLDOBVRFEI-SNVBAGLBSA-N 378.255 3.075 30 1 GGEF CSc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F 103303457 GGKBSUQGUPSAEK-INIZCTEOSA-N 379.478 3.272 30 1 GGEF C=CCN1[C@@H]2CN(C(=O)NC(C)C)C[C@H]1[C@H]2c1ccc(Br)cc1 100086446 BFADTQDIRSJCSK-FVQHAEBGSA-N 378.314 3.205 30 1 GGEF C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1OC(C)=O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356676190 OLEWIVTYEADTEE-ZLPDOMBGSA-N 384.428 3.372 30 1 GGEF N#C[C@H]1C[C@](O)(C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221210939 YEFJIQZFKRWDOQ-ZINOCKGTSA-N 399.882 3.385 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(O)c1[N+](=O)[O-] 587885508 MAPAIQIVYHEPEH-UHFFFAOYSA-N 394.214 3.021 30 1 GGEF CO[C@H](C)[C@@]1(CC#N)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963185175 KPPFRDHCPPKWIF-OTDPEBBPSA-N 376.762 3.102 30 1 GGEF C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)N1CCc2c(C#N)cccc21 169313282 CYCYHRPVGBSSHF-IBGZPJMESA-N 390.361 3.296 30 1 GGEF C[C@]12CC[C@@](C)(O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857637449 HKJLEAVBPICPPH-OMIWWWDHSA-N 383.536 3.058 30 1 GGEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@@H](C)C1=O 2356334210 BISKIPFYEROROF-MHTWAQMVSA-N 392.536 3.465 30 1 GGEF CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]21 28825586 CTPOHARTNNSRSR-ZIFAIESZSA-N 398.499 3.286 30 1 GGEF CC(C)NC(=N)N/C(N)=N\OCCCSc1cc(Cl)ccc1Cl 27306856 YNFAWMRRNPCIHA-UHFFFAOYSA-N 378.329 3.244 30 1 GGEF C=CCC1=C[C@@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2OC(C)=O 2356516825 LCYNORHWGQHDLP-LBZPYMTGSA-N 384.428 3.167 30 1 GGEF COc1cc(C=CC2=CC(=O)C(=Cc3cc(O)c(O)c(OC)c3)O2)ccc1O 2356530393 BXNWFNIGVKOQSG-UHFFFAOYSA-N 382.368 3.358 30 1 GGEF COc1ccc(-c2nc3c4cn(C)nc4nc(/N=C(\O)c4ccccc4)n3n2)cc1 49115673 NBXZRVOKYGLZDS-UHFFFAOYSA-N 399.414 3.323 30 1 GGEF CC(=O)N(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12 95605583 MCJHCRWPYNCYNF-UHFFFAOYSA-N 379.441 3.160 30 1 GGEF COc1ccc(N/C=C2\C(=O)c3ccccc3[C@]23NCCc2c(C)ccnc23)cn1 963073592 VXGNPVYVFJFZKT-VEWQMQJVSA-N 398.466 3.375 30 1 GGEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)c2ccccc2)C1 1857574801 BDIDALJMLZYIBD-KGFWFAMKSA-N 381.472 3.466 30 1 GGEF O=C(/C=C/c1ccc(I)cc1)c1c(O)cc(O)cc1O 13556005 ATTKOEYZWPYIFX-ZZXKWVIFSA-N 382.153 3.304 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 29487006 GSTYJRWRSMNLET-UXPGNFPBSA-N 382.504 3.100 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccco1 66124361 PQUKXIUPQZYEJG-MOPGFXCFSA-N 379.412 3.362 30 1 GGEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccccc1 72124564 WKVAITJZJBYHQA-QGZVFWFLSA-N 390.896 3.427 30 1 GGEF Cc1c([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587762064 CVIURPIVGOLMPU-QGHHPUGFSA-N 377.261 3.322 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(I)c1 587917772 SRAIGWXGSXPMQZ-UHFFFAOYSA-N 384.604 3.330 30 1 GGEF Clc1cc(Cl)cc(-c2nnn(CC#CI)n2)c1 3596910 XAMOZIKSRWGSCD-UHFFFAOYSA-N 378.988 3.043 30 1 GGEF Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1 100811454 RXACNOPCOXTCRT-ZIAGYGMSSA-N 377.897 3.287 30 1 GGEF C=CCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 27305192 ALIRUNYFEMSZKR-IPMKNSEASA-N 390.480 3.089 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=C(C)C)[C@@H]1[C@H]2OC(C)=O 2356646252 VMCZNYKLNCTKIC-WTVYPJSKSA-N 390.476 3.352 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@H](C(=O)O)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O 49802625 XXDYLZJJMHWYOK-DASMAVDUSA-N 390.524 3.240 30 1 GGEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N2C(=O)c3ccc(Cl)cc3C2=O)[C@@H]1O 40949369 PXYGSKWAABMPHW-SJORKVTESA-N 382.803 3.081 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(C#N)c31)[C@H]1CC[C@@H](C2)N1 96175307 RHVNCMJYFRGNIB-KBXCAEBGSA-N 377.469 3.232 30 1 GGEF C=C[C@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2 238789057 VJJLRVDUFIKWCM-LEKKXJIISA-O 395.479 3.060 30 1 GGEF COC(=O)Nc1nc2cc([S@](=O)c3c[nH]c4ccc(C#N)cc34)ccc2[nH]1 299821579 FXXBUXNCSXUHBQ-MHZLTWQESA-N 379.401 3.261 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C2OCCO2)s1 587898020 BBPFNGHZXWXJEW-UHFFFAOYSA-N 397.283 3.206 30 1 GGEF COC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882662 IZODMBORDMPCJQ-UHFFFAOYSA-N 376.239 3.490 30 1 GGEF CS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896210 MRRLFQHFXZRASQ-UHFFFAOYSA-N 396.295 3.107 30 1 GGEF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CO)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 1772490960 GRUVGBVSXJLAOU-FDQSAEMMSA-N 390.476 3.043 30 1 GGEF COCCOc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200836993 IHQCZZGMEFPVJF-UHFFFAOYSA-N 378.384 3.445 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@H]12 2356661740 NGWQDKKTVTWATK-MKXGPGLRSA-N 390.432 3.076 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2F)C1 95594782 LIFRGUCUOKAKCK-WJNWYLSZSA-N 387.430 3.352 30 1 GGEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587880015 BLLZGFLQZJBICB-UHFFFAOYSA-N 387.222 3.274 30 1 GGEF Cc1ccc(S(=O)(=O)N/N=C\c2c3ccccc3[n+](C)c3ccccc23)cc1 5883664 JOLIXFJVLMXCAU-UHFFFAOYSA-O 390.488 3.438 30 1 GGEF CC[C@H](C)[C@@H](S)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC 29549661 IHTWVOPNLZPQFP-ZENYQMPMSA-N 394.581 3.302 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)CC/C=C(\C)CO)C1=O 33954405 CHECMYQEPPEBEW-IKAQRAMASA-N 386.444 3.449 30 1 GGEF in-vitro C#CCOc1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 587563404 HAWPNJOCFJPGCH-UHFFFAOYSA-N 375.169 3.242 30 1 GGEF COC1=C(OC)[C@@]2(C=C(C)C1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587810146 SNRXBNMQJIIDHE-MGNBDDOMSA-N 396.256 3.351 30 1 GGEF NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n([C@@H]3CCCNC3)c2n1 1772640991 MPFTYTXJRHGYBP-LLVKDONJSA-N 377.275 3.128 30 1 GGEF COC(=O)c1ccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)o1 1857596744 IYHVFAWVQMTRPT-UHFFFAOYSA-N 380.385 3.339 30 1 GGEF C=C(NC(=O)C(C)=CC=CCCCCCCC)C(=O)NC(=COC)C(=O)OC 2356682833 WCQZHMYXJPCKJF-UHFFFAOYSA-N 392.496 3.256 30 1 GGEF C[C@@H](CNC(=O)C1CC1)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 113411091 MGAUXBPKJIRMSM-INIZCTEOSA-N 375.472 3.437 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCC(C)(C)C3)nc2)cc1 113412371 QLYMYVKEUJIVJQ-KRWDZBQOSA-N 376.504 3.180 30 1 GGEF O=C(CCCCC[C@@H]1OCCCCCCOc2ccccc2NC1=O)NO 66251114 WCTLKUHJSQSAOJ-SFHVURJKSA-N 378.469 3.419 30 1 GGEF O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO 43208345 PTSASYUIHCGRFT-VQHVLOKHSA-N 392.455 3.205 30 1 GGEF in-vivo N#Cc1ccc(Nc2nc(NCc3ccco3)nc(NCc3ccco3)n2)cn1 84672422 OSPDOTICTVATHO-UHFFFAOYSA-N 388.391 3.292 30 1 GGEF COc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1 221933045 HSHALVUMIUROOL-IIZPIQPGSA-N 375.472 3.054 30 1 GGEF Cc1cc(OC[C@]2(c3ccccc3)C[C@H]2C(=O)N=c2ccc(C#N)c[nH]2)cc(C)n1 473135461 QCSHHDMYTXAHSG-URXFXBBRSA-N 398.466 3.362 30 1 GGEF N#Cc1c(N)cc2c(c1N)[C@H](C(C#N)C#N)c1cc(Br)ccc1O2 473244683 PLVSESYWQPSFDC-OAHLLOKOSA-N 380.205 3.386 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)ccc1O 587878389 ASCWTSVYAHTFOJ-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF CCN1C(=CC=C2C=CC(=O)C=C2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857536285 SARALGFBBJJCJX-VXKWHMMOSA-N 388.467 3.312 30 1 GGEF C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@@]1(O)CN2CCC1CC2 1540164 AUKBHEHVTGSWSW-XMMPIXPASA-N 381.516 3.109 30 1 GGEF CC(=N)[C@H](C#N)C(=O)CSc1nnc(-c2ccccc2Br)o1 17511575 NNZHTNOOWVHUMC-JTQLQIEISA-N 379.239 3.340 30 1 GGEF C[C@@H]1C[C@@H](C)CN(CCN(CCNCC(C)(C)S)CC(C)(C)S)C1 28705876 LMQMLNOIZPXGBV-IAGOWNOFSA-N 375.692 3.273 30 1 GGEF CC[C@@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1 35050406 WKVHKXPXRDHPQC-HNNXBMFYSA-N 375.494 3.470 30 1 GGEF C[C@H]1CC/C(=N\Nc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(=O)n21 38153687 JECSSTJGRIXMNN-HZJUAFKKSA-N 380.326 3.131 30 1 GGEF C#CCOc1ccc(CCNC(=O)[C@@H](OC)c2ccc(Cl)cc2)cc1OC 38346046 OUKGFOGAFSLWLO-FQEVSTJZSA-N 387.863 3.407 30 1 GGEF CN(CC#N)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 40955024 VCPPKIAIBWXWSM-UHFFFAOYSA-N 387.422 3.135 30 1 GGEF C=CCN1[C@@H]2CN(C(=O)NC(C)C)C[C@H]1[C@@H]2c1ccc(Br)cc1 100088986 BFADTQDIRSJCSK-BJWYYQGGSA-N 378.314 3.205 30 1 GGEF CCc1nccc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1 202387485 QJEKXKVLFHWWRV-UHFFFAOYSA-N 377.469 3.092 30 1 GGEF CC(=O)OC[C@]1(O)OC[C@@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@H]31 253635438 QFXMMLCXOVKRRP-KBGGNQAYSA-N 388.504 3.397 30 1 GGEF N=c1[nH]c2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587895317 FNAODWMCWSDYSO-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF C[C@@](O)(COc1ccc(O)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1911574336 UOXUMEPBIKRPOH-QGZVFWFLSA-N 380.322 3.051 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@]1(C)CC[C@@H](O1)C(=C)CCC[C@H](C)[C@H]2OC(C)=O 6037478 WUFJYPLWWXQZJB-WZAYMCMVSA-N 392.492 3.081 30 1 GGEF C[C@H]1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1 28883782 LRPYIWILECQEBQ-LBPRGKRZSA-N 394.447 3.321 30 1 GGEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O 44418110 AVBAOMTURCBMEG-YYFKYVOKSA-N 391.420 3.326 30 1 GGEF C=CC[C@@H]1C=C[C@@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 169341075 ZNDLMMWGIFFBCM-ZMUDFWLFSA-N 399.535 3.494 30 1 GGEF Cc1cc(F)ccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 169708136 PZAFAJVLJUQIRZ-LJQANCHMSA-N 379.453 3.042 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(CS(=O)(=O)CCC(=O)O)c1 587917889 VGAOUZMDKPKXOI-UHFFFAOYSA-N 392.860 3.138 30 1 GGEF CC(C)c1nn(C)c2c1[C@H](c1cccc(B3OC(C)(C)C(C)(C)O3)c1)NCC2 962922991 XLYYZNZOFFXMDU-FQEVSTJZSA-N 381.329 3.078 30 1 GGEF CC(C)Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887367 LFEDRRWMNZJPAP-UHFFFAOYSA-N 378.259 3.281 30 1 GGEF NC(=S)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896363 LRJRTAJJOOJRCR-UHFFFAOYSA-N 392.311 3.359 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CC[C@@H](OC(C)=O)[C@@]1(C)CC[C@H]2O1 2356807971 YIDCIKXOFUNWFN-MBYLXDGQSA-N 392.492 3.225 30 1 GGEF N#CCCn1c(O)c(/N=N\C(=O)CNC(=O)c2cccs2)c2ccccc21 102451709 SUOJCSDDWVPJCL-DQRAZIAOSA-N 381.417 3.362 30 1 GGEF Cc1nn(C)c(-n2cccn2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 28473333 DEKMFJOUHVAUJR-YDZHTSKRSA-N 395.463 3.420 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(OC)cc4)cc3[C@@H]21 95878024 CMSPTCAZFHNDME-WNOPAQSVSA-N 390.483 3.181 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cccn2)nc1 587887566 SGNLTXSEQUAXAX-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF NC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886821 ZQYZHLKWCARXPE-UHFFFAOYSA-N 376.243 3.194 30 1 GGEF C=C1C[C@@H](c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1=O 1642838 OSODQJGOYAOQOV-IBGZPJMESA-N 377.396 3.296 30 1 GGEF COc1c(O)ccc2cc(C(=O)N3C[C@@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)[nH]c12 101334187 UKOWFHFNIXJHAM-YTEVENLXSA-N 389.411 3.013 30 1 GGEF C/C(CC(=O)Nc1nnc(-c2ccc(N)cc2)s1)=N\c1ccc([N+](=O)[O-])cn1 103192469 FAMJAFZWALXHML-KEBDBYFISA-N 397.420 3.212 30 1 GGEF C[C@@H](CNC(=O)C(F)F)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 113413883 IUOIVDJJBVPVET-AWEZNQCLSA-N 385.414 3.293 30 1 GGEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 27557746 IVDPZUHWAICFCI-NSHDSACASA-N 392.799 3.176 30 1 GGEF C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1 215983385 FGLBJQIZVOVYGZ-UHFFFAOYSA-N 382.518 3.024 30 1 GGEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](O)[C@H]3COC(C)=O)[C@H]12 34239644 RVZBKMSVVDNZDF-GADWMDBXSA-N 378.509 3.498 30 1 GGEF N#Cc1cccc(-c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 45284003 XXZJDUFIPPKMMC-SFHVURJKSA-N 376.372 3.308 30 1 GGEF C=C1CCN([C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21 13661134 XSXHOOKLMNJVEH-SFHVURJKSA-N 389.448 3.018 30 3 GGEF CC/N=C1/S[C@H](C(=O)Nc2cccc(Br)c2)CC(=O)N1CC 102265846 DHZKLNCLTQFYMQ-FUYOWACXSA-N 384.299 3.118 30 3 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@@H]12 2356648839 QZMGWKYDRYCVCR-DLUQJKKWSA-N 376.449 3.104 30 1 GGEF O/N=C/c1cn(Cc2cn(-c3ccc(Br)cc3)nn2)c2ncccc12 653704634 UPJADQQYUSJDAK-DNTJNYDQSA-N 397.236 3.236 30 1 GGEF Nc1cc2ncccc2nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889324 JKLCSADQPJJKBL-UHFFFAOYSA-N 385.254 3.229 30 1 GGEF Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2-n2ccnc2)cc1 5504043 SIGJPFWZEKQQEH-SFHVURJKSA-N 389.440 3.163 30 1 GGEF C=CCCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1 11972708 GWVYLRWWFRKNER-UHFFFAOYSA-N 381.451 3.310 30 1 GGEF C#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1F 3600063 FAQWGNFOPQAVOZ-OVCLIPMQSA-N 383.448 3.409 30 1 GGEF C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1ccccc1O 49055459 IRTFEODCBFOUMX-VSMYLPJWSA-N 377.238 3.098 30 1 GGEF CCN1CCN(C2=C(Nc3ccc(F)cc3F)C(=O)c3ccccc3C2=O)CC1 169305250 KMLBKKPBJLCFHT-UHFFFAOYSA-N 397.425 3.305 30 1 GGEF C=CC(C)(C)[C@@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(O)ccc12 209144024 DOQZQYIDQPDFDY-AVCGJXAMSA-N 389.455 3.461 30 1 GGEF O=CC(C=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883042 TUQKRAGPVRYDER-UHFFFAOYSA-N 388.250 3.185 30 1 GGEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(O)ccc12 2356486787 DOQZQYIDQPDFDY-JZWVFAODSA-N 389.455 3.461 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC[C@H](C(=O)OC)[C@@]1(C)CC[C@H]2O1 2356396025 ZACPWGHMKVROGF-XAMNNNQVSA-N 392.492 3.323 30 1 GGEF CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCC#N)cccc4c3nc12 27856244 YDSVHRVCBBQAIF-UHFFFAOYSA-N 399.454 3.130 30 1 GGEF C#CCOc1ccc(CCNC(=O)[C@H](OC)c2ccc(Cl)cc2)cc1OC 38346045 OUKGFOGAFSLWLO-HXUWFJFHSA-N 387.863 3.407 30 1 GGEF O=C1C(Br)=C(Nc2cccc(Br)c2)C(=O)c2[nH]cnc21 40428708 JAPNOJGGKSFEPA-UHFFFAOYSA-N 397.026 3.270 30 1 GGEF N#Cc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)ccc1N 587248689 FMOOJEUGFAJQEL-UHFFFAOYSA-N 395.591 3.337 30 1 GGEF COC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877967 WMJARJKLNTZVTL-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF COC(=O)[C@H]1CC(=O)N(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)C1 587907533 MYXUUQHGMKORFM-INIZCTEOSA-N 383.831 3.274 30 1 GGEF O=C[C@H](Oc1ccc(Cl)cc1)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233212 TXTMSUBPXHSZOD-AABGKKOBSA-N 396.830 3.175 30 1 GGEF C=CCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356864833 WADUILXEQZWZHD-IFMALSPDSA-N 391.604 3.149 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)C/C=C\[C@@](C)(O)CCC[C@H](C)[C@H]2OC(C)=O 38724958 CGVZYHBETIKAGN-YHQNDSPWSA-N 392.492 3.081 30 1 GGEF CCc1ccc(Oc2ccc(/C(=N/O)N3CCC(C(=O)OC)CC3)cn2)cc1 72101474 LTJKLYHRBLLOQH-ATJXCDBQSA-N 383.448 3.457 30 1 GGEF O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1 40936592 CKLZDMBNAUWUEQ-NRFANRHFSA-N 387.439 3.376 30 1 GGEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894682 VOYFXMXAQXNQFI-UHFFFAOYSA-N 393.245 3.203 30 1 GGEF O=C(O)C#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882948 PATYMNRYSHICQH-UHFFFAOYSA-N 386.234 3.140 30 1 GGEF C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)O 1535868 ZNACXDXLLZVMDM-SNRMKQJTSA-N 387.501 3.122 30 1 GGEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@H](O)[C@@H]12 2356416069 HQARFHQMWNQSHT-CGXNFDGLSA-N 376.493 3.439 30 1 GGEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1NC(=O)C(=O)NC1=O 2356544797 DNBYIRPIGWYFFR-UHFFFAOYSA-N 391.471 3.254 30 1 GGEF O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1cccc(Br)c1 96934335 UCPNJHZTNWVFFK-UWKDKTGGSA-N 397.272 3.245 30 1 GGEF C=C(OC)[C@]1(O)[C@H]2O[C@H]2C[C@H]2[C@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]12C 238775578 PXDWHOGTDYNMHZ-OTUOGLGPSA-N 388.460 3.369 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OC)(C=C3C)[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 525915054 MEANJZNKYIPBNJ-SUVYPUDVSA-N 376.449 3.080 30 1 GGEF biogenic C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5N(CC)C[C@]6(C)CCC[C@@]5([C@@H]3[C@H]2O)[C@H]46)[C@@H]1OC(C)=O 255204805 CYXHAGXGFVRAOH-ZMADIGQOSA-N 385.548 3.392 30 1 GGEF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587194668 XLTAJRPEKMYAGX-SNVBAGLBSA-N 378.864 3.000 30 1 GGEF CC(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587885853 VENYDBCCCFCGBV-UHFFFAOYSA-N 394.258 3.179 30 1 GGEF N#CCCn1c(O)c(/N=N/C(=O)CNC(=O)c2cccs2)c2ccccc21 101588262 SUOJCSDDWVPJCL-QURGRASLSA-N 381.417 3.362 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(F)cc3)n1)CC2 113844822 IEHTVDSYLAURFJ-GOSISDBHSA-N 378.407 3.371 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@](C)(O)[C@@H](OC(C)=O)CCC(C)=CCC[C@]2(C)O 2356800251 PWGSPFGUUJFZGF-LJCDUQBNSA-N 394.508 3.209 30 1 GGEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(=O)NC(C)C)cc2)s1 36184984 ZBQQOEGTDXJMGR-CYBMUJFWSA-N 387.461 3.308 30 1 GGEF Cc1nc(O)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881612 SPMDSANOGFHQPL-UHFFFAOYSA-N 394.214 3.021 30 1 GGEF N=C(N)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894273 FUBJHMDMZJQXAG-UHFFFAOYSA-N 378.234 3.127 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(CO)n1 587890100 PIRUNRMBJWJLJM-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OC)(C=C3C)[C@H](C)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356287590 MEANJZNKYIPBNJ-NCWMKQCJSA-N 376.449 3.080 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1[N+](=O)[O-] 587879905 KDJXLLSEXKYDBK-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF CCC1=CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](CC3=O)[C@@H](C(=O)OC)C[C@]42CN(C)C1 2356425977 UTUJKBUHRNZPHE-XTOXSLSASA-N 385.504 3.107 30 1 GGEF Cc1nnc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)o1 73279152 OEQNGEPOBUWCDW-INIZCTEOSA-N 391.818 3.445 30 1 GGEF CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1[N+](=O)[O-] 40380234 ZEWFWWMTUXHFKH-LZAZYHHXSA-N 382.376 3.168 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C/C(=C\CO)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O 49807731 ZHOAROLBRVDSEC-NCBDFUAQSA-N 388.552 3.458 30 1 GGEF O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccccc2)c1)NO 84757538 CTFXASBXMZFWNT-UHFFFAOYSA-N 385.420 3.039 30 1 GGEF C[C@H]1CCC(=NNc2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 253636612 SXTMSPOKHOCRMA-QMMMGPOBSA-N 381.219 3.419 30 1 GGEF CC1=C[C@@H](c2ccccc2)N2NC(=NC(=O)c3ccc(OC(C)C)cc3)NC2=N1 473124828 PPXUABDUEDMMRT-IBGZPJMESA-N 389.459 3.395 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437611 KGJIZJCDFFUKAG-CMPZQBNXSA-N 384.432 3.104 30 1 GGEF COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cn1 587088754 BCONNFBJGFNJTI-UHFFFAOYSA-N 393.190 3.049 30 1 GGEF CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N 28565662 IIKCZGQEACUCTC-YESZJQIVSA-N 381.492 3.060 30 1 GGEF COc1cccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1 100369526 LUKHVYWOHOTHHJ-UFIXSJTLSA-N 387.436 3.424 30 1 GGEF COCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158828 CTNUYXMYRZIKGB-HZPDHXFCSA-N 393.491 3.192 30 1 GGEF Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1cccc(C#N)c1 653825378 DHFAUIXCPYPEEY-UHFFFAOYSA-N 377.429 3.250 30 1 GGEF N#Cc1nc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc-2[nH]c1C#N 587081038 KHXZCUHPDDHBRH-UHFFFAOYSA-N 397.789 3.078 30 1 GGEF N#Cc1nc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2nc1C#N 587272531 UONUFUBDXGKAFW-UHFFFAOYSA-N 383.327 3.464 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C(=O)O 587888905 SBOPZQOGIMGXBH-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1 1857643019 OMNJPZRXYWVPPN-UHFFFAOYSA-N 399.454 3.392 30 1 GGEF COC(=O)C1(C(=O)OC)CCC[C@]2(C=O)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@@H]12 59585834 UICODADYHFQXOT-UTYHWBTFSA-N 388.460 3.283 30 1 GGEF biogenic,in-vitro CN/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@@]1(C)CC(C(F)(F)F)=NN1 28821054 WADHXQUGXSYCSH-CYBMUJFWSA-N 377.292 3.497 30 1 GGEF Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3cc(C#N)ccc3F)CO2)on1 148302904 YKSVZEYWELDDKS-UIJSSTANSA-N 386.452 3.417 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)/C(C)=C\C 199404711 KTEUCPFBTTWNQY-RRIKAWJQSA-N 390.476 3.352 30 1 GGEF C=C(C)C(=O)OCCOC(=O)C[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587477386 BYKRXLHNLGOUNY-NRFANRHFSA-N 390.432 3.121 30 1 GGEF C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F 58504654 XYDNPTJGIVWGBA-VGQCVLHHSA-N 378.484 3.005 30 1 GGEF COc1ccc(/C=C(/C(=O)NC2CC2)c2ccc(/C=C/C(=O)NO)cc2)cc1 59281799 PKGFSQBIBWMYNX-WYEJMNMZSA-N 378.428 3.033 30 1 GGEF CC1(C)CC=C(c2cc(-c3nnn[nH]3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103285594 OIJRPVIIHWYZLG-UHFFFAOYSA-N 388.435 3.307 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@@]2(C=C[C@H]1OC1(C)C)COC(C)=O 2356558914 PTNNKASIHILQBL-GAQXIGJGSA-N 390.476 3.099 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=C(C)C)[C@@H]1[C@@H]2OC(C)=O 2356646249 VMCZNYKLNCTKIC-KQUJQSGDSA-N 390.476 3.352 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587880943 HCYXHBYMKHFFOP-UHFFFAOYSA-N 388.210 3.484 30 1 GGEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)O1 962714010 PQMHQJKZFGDZCQ-REPCXEQLSA-N 378.394 3.399 30 1 GGEF N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21 4238392 GLHTZJIOQVNEDB-UHFFFAOYSA-N 389.440 3.408 30 1 GGEF CCN1C(=O)N(CC)[C@@H]2N=C(SC)N(/N=C/C=C/c3ccccc3OC)[C@@H]21 1857753191 ISEAYDRBLSFJMC-HEJMTVKNSA-N 387.509 3.158 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@H]23)cc1 95873513 PGRCEALDLIVZEQ-DNVJHFABSA-N 397.563 3.037 30 1 GGEF Cc1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)[nH]n1 299863147 ONWHHBPKKHKAJJ-UHFFFAOYSA-N 377.473 3.462 30 1 GGEF Nc1cccc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880081 PRERJEYGDKWPIP-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(C(=O)O)c1Cl 587889061 FEDDCTBRQXSBIP-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1 14972067 YZBDFADJOLGKFN-UHFFFAOYSA-N 379.464 3.074 30 1 GGEF CCOP(=O)(OCC)[C@@H]1[N@@](S(=O)(=O)c2ccc(C)cc2)[C@]1(C#N)CC 1857579964 IDQNOGTVILEIFN-XYJFISCASA-N 386.410 3.264 30 1 GGEF C[C@@H]1CC[C@@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1 72183724 RHOOOFDCTYFPPD-ZDXDEFSASA-N 378.436 3.463 30 1 GGEF CC1(C)OC([C@](C)(O)CCOc2c3ccoc3cc3oc(=O)ccc23)=CC1=O 13460464 XMZIWYVGSYCTAV-OAQYLSRUSA-N 384.384 3.321 30 1 GGEF biogenic C=CCN(CC=C)c1nc(NC[C@@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1 82067087 SQEQMUOAWXAXQN-SFHVURJKSA-N 397.479 3.442 30 1 GGEF CC[C@H](C(=O)O)N1Cc2sc(C#CCC3CCCCC3)cc2S1(=O)=O 95601751 ZINLDZKMVPOLIJ-OAHLLOKOSA-N 381.519 3.438 30 1 GGEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/C(C)C)C(=O)[C@]12C 621431299 SAEVVSNUPYDRPS-ZJHLSYPMSA-N 385.416 3.407 30 1 GGEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc5c(cc4[C@@H]2C3=O)OCO5)O1 59729285 GMPWOFIFBQYNHH-YSSFQJQWSA-N 378.380 3.415 30 1 GGEF biogenic N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccccn1 95798357 VGPMJAQMNIESMC-LSQMVHIFSA-N 399.494 3.045 30 1 GGEF C[C@@H]1CCC(=NNc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 253695192 YXGDFQQKNOXXIB-MRVPVSSYSA-N 381.219 3.419 30 1 GGEF COc1ccc(/C=C2\c3cc(OC)c(OC)c(OC)c3CC[C@H]2O)cc1C#N 299861171 KRNSTHWUOJISDM-WAFWZSCLSA-N 381.428 3.440 30 1 GGEF C/N=C1/N[C@@H](c2cccc(NC(=O)c3ccco3)c2)CN1C(=O)OC(C)(C)C 473120556 OIOGSPWBPGMPGZ-OAHLLOKOSA-N 384.436 3.399 30 1 GGEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887700 YYWLHYDJRNLLDB-UHFFFAOYSA-N 376.243 3.057 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nsc2nccnc12 587898437 ILGFFHKRFXEFJO-UHFFFAOYSA-N 377.256 3.104 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1[C@@H](COc1cc(F)cc(F)c1)N=O 587946242 VADITBVFMCSEEB-HNNXBMFYSA-N 396.346 3.314 30 1 GGEF Cc1ccsc1-c1sc(/C=N/NC[C@@H]2CNC[C@H](C(=O)O)C2)cc1C 1857569027 SAVONMPGNDPRNP-FILSYIEZSA-N 377.535 3.327 30 1 GGEF COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O 1857617687 HHFLOSAQDOAIHB-UHFFFAOYSA-N 380.444 3.371 30 1 GGEF CC(C)(C)C1=CC(=C(S)N2CCN(CCO)CC2)C=C(C(C)(C)C)C1=O 100436113 OJRHTCBOTJDODY-UHFFFAOYSA-N 378.582 3.265 30 3 GGEF COC(=O)N[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F 6482588 WMGCMFXSGCPPGX-XJKSGUPXSA-N 386.757 3.230 30 1 GGEF Cn1ccnc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341950 KUHLOIRXDSFFQX-WIYYLYMNSA-N 377.375 3.433 30 1 GGEF Cc1c(O)ccc2c1[C@](CC#N)(c1ccc(OC(C)C)cc1)N[C@H](C(=O)O)C2 963470963 MKRRMMLPFVUKQV-AVRDEDQJSA-N 380.444 3.244 30 1 GGEF C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@@H]23 2356439999 JNAUHZYEDHLHAJ-CWLMSFPYSA-N 384.428 3.270 30 1 GGEF CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(C)cc2)c2ccccc21 98082686 CENUASQFWXXKKE-FCDQGJHFSA-N 395.532 3.332 30 1 GGEF C[C@]12C(=CC(=O)C[C@@H]1O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253853868 QSSKWSLARRHYAM-KFLFKIIISA-N 382.500 3.277 30 1 GGEF N=c1[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587888194 JLBCASFZGSYVHX-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF Cc1cc2c(cc1O)[C@@](CC#N)(c1c[nH]c3cc(F)ccc13)N[C@H](C(=O)O)C2 963493451 WFZZBNXMSUHRLJ-RXVVDRJESA-N 379.391 3.077 30 1 GGEF COc1ccc([C@]2([C@@H](F)C#N)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962764254 KYFZHFWYKXLVDD-LNLFQRSKSA-N 392.352 3.446 30 1 GGEF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1 26398434 DNJQGIWYIXPYOP-XLIONFOSSA-N 396.512 3.157 30 1 GGEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)s1 82064751 NLVFAIGYPWZAGM-LBPRGKRZSA-N 398.326 3.219 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)NC(C)C)[C@H]3CO)cc2)cc1 95897638 KXASBJHTAOFEGV-ACRUOGEOSA-N 379.460 3.132 30 1 GGEF CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)CN(CCCCCCCC)[C@@H]1CO 136984230 HDRNNMATYPXXMH-CIAFKFPVSA-N 387.605 3.491 30 1 GGEF NC(=O)c1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880082 PUISMMLIOHLSSQ-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCC[C@@]3(CO)O[C@H]3C[C@H]12 2356527156 XMTJEDUWRNHIIT-QWPXSNKBSA-N 390.476 3.003 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(N2CCCS2(=O)=O)c1 587918959 OHDCOAQJMQHTRG-UHFFFAOYSA-N 391.876 3.297 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)CCNC2 587899232 XXZGGFSUZIZFQE-UHFFFAOYSA-N 379.312 3.411 30 1 GGEF CC(=O)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)/N=C(/C)O)cc1 1653997 KWLSQADVBIPBIW-UHFFFAOYSA-N 392.458 3.243 30 1 GGEF COC(=O)c1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2ccccc12 3783789 VJLINFRULBCDQM-UXHICEINSA-N 376.412 3.421 30 1 GGEF CCCCN/C(N)=N\c1nc2c(s1)CSc1ccc(CNC(C)=O)cc1-2 26980441 JXHPRPBPFGAXGC-UHFFFAOYSA-N 389.550 3.388 30 1 GGEF C=C(C)[C@H](O)CC/C(=C/[C@H](C/C(C)=C\COC(C)=O)OC(C)=O)COC(C)=O 238764700 OMBKFHNXWHDAKA-JZPUQMNRSA-N 396.480 3.024 30 1 GGEF CNCc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878383 ALJXTMDQRGPSNG-UHFFFAOYSA-N 377.271 3.129 30 1 GGEF CC(=O)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587885053 AOEVURKMACTPGR-UHFFFAOYSA-N 390.270 3.366 30 1 GGEF N=c1[nH]cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886956 WXVRGHSEIYCFAR-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)n1 587895826 HPDIWQSSUZUOAS-UHFFFAOYSA-N 391.283 3.087 30 1 GGEF N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccccn2)CC1 1772584517 RIHYJBYHBURMFX-UHFFFAOYSA-N 375.407 3.496 30 1 GGEF COC(=O)C1=CC2=NC(N/N=C/c3ccc4ccccc4n3)=C3CC=CN3[C@@H]2C=C1 1772657292 GYDFGGZRAPJXTI-LSCMLXDISA-N 397.438 3.039 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccccn3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857650127 OFWLZTVJYKXFDY-RAWXMELESA-N 392.459 3.096 30 1 GGEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CO)CCC[C@@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356337891 GRUVGBVSXJLAOU-JZCAMDEDSA-N 390.476 3.043 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]1O 2356421445 KPSMZNLLIYQFGY-PQEQMSGSSA-N 394.508 3.327 30 1 GGEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(CO)on2)[C@]13C(=O)O 100992580 KEFORPPEFDMXIE-GHIDGVTMSA-N 399.487 3.343 30 1 GGEF CC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@]2(C)OC=O)CC1=O 2356532840 ZECWNWQJWMQGJY-MTHPSSPSSA-N 378.465 3.123 30 1 GGEF C#CCN1C=CC(=O)[C@@H](OC(=O)NCCC)[C@H]1c1ccccc1Br 61936357 IEOJNCUKCFDCBN-IAGOWNOFSA-N 391.265 3.027 30 3 GGEF N#C[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95896201 RVHYLSMGOUQUII-BHDDXSALSA-N 389.430 3.472 30 1 GGEF CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1 96272692 ACKOXVMZLWNATE-UHFFFAOYSA-N 393.852 3.400 30 1 GGEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(C)C(=O)CO 253635430 FXBVINCSIJOIGL-XUSIIKJGSA-N 390.495 3.171 30 1 GGEF O=C(O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890413 FSJYPZIYFVTNTH-FPLPWBNLSA-N 378.211 3.395 30 1 GGEF N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1 13676277 VLRVNSBIFSUWHS-NRFANRHFSA-N 387.439 3.317 30 1 GGEF C#CCN(CC#C)c1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1N2C 95555851 GYWASKSYPPTCSH-DEOSSOPVSA-N 394.478 3.388 30 1 GGEF COc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(F)c24)CCO3)cc1 102827698 ABOJOXPLCUYAQR-UHFFFAOYSA-N 399.328 3.042 30 1 GGEF COc1ccc(Cl)cc1C#Cc1nc(Br)cn2cc(CO)nc12 587912142 BNTYMJMFXIOUGO-UHFFFAOYSA-N 392.640 3.046 30 1 GGEF C=CCc1cc2c(c(-c3cc(CC=C)c4c(c3)NC(=O)CO4)c1)OCC(=O)N2 1857556650 YHGUNINCXVXNNB-UHFFFAOYSA-N 376.412 3.472 30 1 GGEF N#Cc1ccc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCOCC2)cc1 82159488 HIRPCUDZZSJGGL-UHFFFAOYSA-N 399.454 3.100 30 1 GGEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@H](COC(C)=O)[C@@H]1COC(=O)[C@H]1O 140372587 PSHJQGSIUUBXHM-XFDVGANFSA-N 378.509 3.498 30 1 GGEF COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N(N(C)C)C(=N)[C@@H]2C#N)ccc1O 169690081 LASRMRYEXLSWMF-FZKQIMNGSA-N 382.464 3.037 30 1 GGEF O=C1C2=C(C(=O)c3ccccc31)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]21 254141538 CEOLJNXIPQIRDO-KSFYIVLOSA-N 390.826 3.341 30 1 GGEF N#Cc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1C#N 587112837 ODVGELJYSLCDBE-UHFFFAOYSA-N 394.320 3.027 30 1 GGEF NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878410 BVOUKUSFIJZUHM-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF COC(=O)c1cc(N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878572 KPTMBCUYGKYXHS-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(n1)NCCC2=O 587889841 ZJBFZGKWUWPACW-UHFFFAOYSA-N 388.254 3.097 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ncc(Cl)cn12 587890928 ZGUSBRWZWIDGEE-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nn[nH]c2cc1F 587896242 OUIDLILUHPVIOX-UHFFFAOYSA-N 377.206 3.114 30 1 GGEF COC(=O)[C@]12O[C@@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356359272 HJMIYSASFRQAAW-VXKWHMMOSA-N 379.412 3.044 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@]3(C)C[C@@H]12 2356384638 VCTPXYJLUDNLSJ-CRIFJAHKSA-N 392.492 3.430 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC 2356629601 KTEUCPFBTTWNQY-AAXDOBFRSA-N 390.476 3.352 30 1 GGEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(O)cc4[C@H]2C3=O)O1 2356643901 LHFMQYZGKSJGFH-FFZOFVMBSA-N 380.396 3.400 30 1 GGEF CC[C@H](C)[C@@H](S)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)CC 34803148 IHTWVOPNLZPQFP-AJVNXVRISA-N 394.581 3.302 30 1 GGEF CN(C)CCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 73196502 OKSFLRRJLJWYRK-IBGZPJMESA-N 393.512 3.144 30 1 GGEF CCCCCCC/C=C/[C@H]1O[C@@]23C(=O)O[C@]4(C[C@H](O)C[C@@H]4[C@H]2C=C1C)C[C@H]3O 85646396 WLNUWQMGOYCODU-OYPDADOYSA-N 390.520 3.434 30 1 GGEF COc1ccc(/C=N/OC(=O)CN2C[C@@H](C)O[C@H](C)C2)cc1OC1CCCC1 45254243 VFOPPVBXNMBKGL-QBNDSOGLSA-N 390.480 3.003 30 1 GGEF C=C1C[C@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 195192145 YRPPVUYTLWMKBK-ZMOUIXFYSA-N 378.509 3.100 30 1 GGEF Cc1[nH]nc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc12 221916336 FJRDWCVJWPJPIZ-SRYPRDQNSA-N 399.498 3.230 30 1 GGEF Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc(C#N)c3)co2)n1 95572614 XCBTUXQEOIUZQC-UHFFFAOYSA-N 379.397 3.121 30 1 GGEF Cc1c(Cl)c[nH]c(=N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880799 ADJRGGQODPJPSB-UHFFFAOYSA-N 382.678 3.473 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc(F)c1O 587893027 KEWGTAPJIXCDRC-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF CCc1ccc(NC(=O)[C@@H](C)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1 3321759 KUHWJEBRGQMLLO-CYBMUJFWSA-N 389.477 3.353 30 3 GGEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCC1CC1 1772639066 AYXVFXQHYMLPMP-UHFFFAOYSA-N 389.463 3.037 30 1 GGEF N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1 13612798 ZANIAAIOLUGYKS-UHFFFAOYSA-N 390.443 3.118 30 1 GGEF Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)Nc3ccc(F)cc3)c2c1C#N 66259390 ZJMCOLNHTZMDTD-LJQANCHMSA-N 376.391 3.004 30 1 GGEF C=C1[C@H](OC(C)=O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@]12CCC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42 2356586530 CYXHAGXGFVRAOH-ZRYKTUHTSA-N 385.548 3.392 30 1 GGEF N#Cc1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 71319134 ZEBWYFNUHUSVEG-UHFFFAOYSA-N 375.413 3.069 30 1 GGEF CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN)cc1 73239947 ZHSGAQXQNLRADO-HXUWFJFHSA-N 394.471 3.185 30 1 GGEF COc1ccc(-c2c(C)nn3c(N(CCC#N)CCCF)nc(C)nc23)c(C)n1 71316354 KWOXTVDVSQZJPQ-UHFFFAOYSA-N 397.458 3.200 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1NC1CC1 587880009 BDADYTIMZXUTEN-UHFFFAOYSA-N 375.259 3.068 30 1 GGEF COc1c(N)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893920 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C=C1C=C[C@H]([C@H](C)CCC)OC(=O)[C@H](C)[C@H](O)[C@@H]2O[C@@H]2[C@H](C)C[C@@H]2O[C@@H]2C1 2356800949 RGTLDDPSOUAZHT-GAOBVCGZSA-N 378.509 3.409 30 1 GGEF Cc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 103217976 ZVVZLPUTUYXJJN-UHFFFAOYSA-O 391.407 3.082 30 1 GGEF COc1ccc(N2CCN(c3nc4c(cc3C#N)C(=O)CC(C)(C)C4)CC2)cc1 28967510 VABYTURDPNTORJ-UHFFFAOYSA-N 390.487 3.444 30 1 GGEF CC1=C[C@@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC(=O)[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356586024 JOVYFBWUUNMLHV-AFULGHPHSA-N 375.509 3.289 30 1 GGEF N#Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O 59282952 LSXRNHJFFQIOPD-UHFFFAOYSA-N 392.217 3.493 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896154 FUCQZHVZFGOCPU-ZRBLBEILSA-N 388.442 3.204 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95667616 XASLCGPLMJQHLH-FDFHNCONSA-N 376.456 3.341 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1 95866475 HOESIKAZXRTODT-WMTXJRDZSA-N 387.483 3.461 30 1 GGEF COc1ccc2c([C@@H]3CC(=O)C4=C(C3)OC(=N)[C@@H](C#N)[C@@H]4C)cc(=O)oc2c1 169728466 APARNJZWNFSNRG-RWSFTLGLSA-N 378.384 3.286 30 1 GGEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC[C@@H]3CCOC3)cc2)s1 36185040 IGZYPOHMVONKMC-GOEBONIOSA-N 386.473 3.227 30 1 GGEF C[C@@H](O)CN[C@@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350596 GIAUTDREOJJTRS-VFNWGFHPSA-N 384.443 3.023 30 1 GGEF CCOC1=C(OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587354024 SURHQCPYEUFCJR-VGSWGCGISA-N 398.386 3.496 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCCS2(=O)=O)cc1 587919025 PICVFOPLHJIYPR-UHFFFAOYSA-N 375.877 3.284 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)C[C@H](C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356760718 HSUUFYRWOHLUQZ-NAYRWZJASA-N 376.449 3.080 30 1 GGEF COc1ccc([C@@H]2CCc3cc4c(cc3C2=NOC(C)=O)OCO4)cc1OC 254096671 ZLNILMHQBVKPMC-HNNXBMFYSA-N 383.400 3.430 30 3 GGEF COC1=C(OC)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O 43334961 AEEAURIKVRMKKC-FOWTUZBSSA-N 399.443 3.168 30 1 GGEF NC1=N[C@@](c2cc(NC(=O)C#Cc3ccccc3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226077820 LDKKKYIORTWXDX-LUQKVYGDSA-N 399.372 3.010 30 1 GGEF CC(=O)Nc1ccc2c(c1)/C(=N\O)C(c1c[nH]c3ccc(NC(C)=O)cc13)=N2 299860974 KDTDHZZZLJPLLR-LKUDQCMESA-N 375.388 3.397 30 1 GGEF COC1=C(OC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)=CC1=O 587811985 YEQDGCURGUJKCY-MLCYQJTMSA-N 396.256 3.351 30 1 GGEF N=c1[nH]n(C2CCCC2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885578 PLKKSSYQYKIGSV-UHFFFAOYSA-N 391.302 3.428 30 1 GGEF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C1 3294661 QFHQNYNKVWEMBX-JTSKRJEESA-N 397.475 3.123 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC[C@@H]3CC3(C)C)nc2)cc1 113412388 LMVQVUPOPZONNM-KKSFZXQISA-N 376.504 3.402 30 1 GGEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C(=O)C=C(C)C(=O)[C@H]1OC(C)=O 2356459334 INCMLVABIJDPHM-KRQVXIAISA-N 386.444 3.033 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C=C(C)C)CC[C@H]1C)[C@H]2OC(C)=O 2356646250 VMCZNYKLNCTKIC-NEOXLFKUSA-N 390.476 3.352 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(N3CCN(C)CC3)cc1)O2 587401749 WSQPFGSWJSWGKY-QHCPKHFHSA-N 390.487 3.103 30 1 GGEF CN[C@@H]1CCS(=O)(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587918728 GQEONEUQOYSQQM-QGZVFWFLSA-N 375.877 3.186 30 1 GGEF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)cc(Br)c2[nH]1 587226502 ZPGMADJDMPLADF-LLVKDONJSA-N 399.248 3.281 30 1 GGEF CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 34801735 KFQYZMVFFVTGGQ-MOPGFXCFSA-N 390.524 3.301 30 1 GGEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCCCN(C)C)cc2)s1 40584295 JSQPEJPAPPZMEL-OAHLLOKOSA-N 387.505 3.142 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1cccnc1 95668064 GHYPYEGRPYMMTG-GPXNEJASSA-N 383.451 3.170 30 1 GGEF CCO[C@H]1C[C@@](O)(CCC2=C(C)C(=O)[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)CO1 238781548 UYEGQRIXYLIQFR-LBDLUNCWSA-N 380.525 3.373 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2ncnc(Cl)c12 587888115 CSDABADNFWVNAN-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF Cc1nc2c3c(c(/C(O)=N/S(C)(=O)=O)cn2c1C)CC[C@@H](c1ccccc1)O3 28867243 DOMDMQXXGWOZDU-KRWDZBQOSA-N 399.472 3.282 30 1 GGEF C[C@@H]1CC/C(=N\Nc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(=O)n21 38153686 JECSSTJGRIXMNN-MFGCIEOTSA-N 380.326 3.131 30 1 GGEF O=C(NO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114765631 DNCULRMJAKAIEY-UHFFFAOYSA-N 398.507 3.265 30 1 GGEF CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 169341499 LLUBVGAUALLRPJ-PDXNDBKASA-N 375.465 3.235 30 1 GGEF O=C1C[C@H](c2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C=C1O 299828294 HZRKBGSHFNWQJJ-OAHLLOKOSA-N 391.876 3.359 30 1 GGEF C=CC[C@@]1(CNC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569645 GWDYYZBXDZQWKC-UTKZUKDTSA-N 383.400 3.415 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2ncnc(N3CCN(C)CC3)c2c1 587908579 BTYDUBLRKSJSTM-UHFFFAOYSA-N 392.890 3.443 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@@]1(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O 2356589587 KORREFUCEHZSEK-GXQSQTKBSA-N 390.476 3.003 30 1 GGEF CC(=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@@H](O)CCC2=O)CCC=C(C)C(=O)O 2356645430 QETAPCLLJJFFKU-WFXMLNOXSA-N 378.465 3.042 30 1 GGEF N[C@H](c1ccccc1)c1csc(Nc2ccc(/C(O)=N/CCCO)cn2)n1 61906299 HQLTVHUTNBCEAS-QGZVFWFLSA-N 383.477 3.017 30 3 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=CC(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356737838 JMTHLUHBEVAPSO-LQCPAYEPSA-N 398.499 3.341 30 1 GGEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356868021 PZEIRMABYGRNGV-HBMCJLEFSA-N 381.544 3.452 30 1 GGEF COc1cc(O)c2c(c1Cl)C[C@@H](O)/C=C/CC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 43020317 YXIXMWJMLDYKJG-OWLNNGPXSA-N 382.840 3.010 30 1 GGEF N#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1 95562979 SOGIMQZSVAFTIG-KRWDZBQOSA-N 377.473 3.456 30 1 GGEF O/N=C/c1cn(Cc2cn(-c3ccccc3Br)nn2)c2ncccc12 653717005 HBJMRXJEXRRNEY-DNTJNYDQSA-N 397.236 3.236 30 1 GGEF COc1cc2c3c(c1)O[C@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437613 KGJIZJCDFFUKAG-PXARDIRTSA-N 384.432 3.104 30 1 GGEF Cc1ccccc1[C@@H](C#N)/C(=N/NC(N)=S)C(=O)Nc1c(C)cccc1C 17195662 GQZNNBHFTBPONK-MANHQWRXSA-N 379.489 3.047 30 1 GGEF C#CCN[C@H]1CCc2c(OCCc3cc(NC(=O)CO)ccc3Cl)cccc21 1857618431 DBJIOEZSGAIEKY-FQEVSTJZSA-N 398.890 3.102 30 1 GGEF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C#CC1CCCCC1 28476181 IUZFEDGARXSRFZ-KDACTHKWSA-N 390.520 3.046 30 1 GGEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC13CC4CC(CC(C4)C1)C3)C2=O 40430408 WMELYZSJMQPTIY-UHFFFAOYSA-N 394.471 3.306 30 1 GGEF COc1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95897613 GFCHHJHQHLJENX-XPWALMASSA-N 399.450 3.250 30 1 GGEF COc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C#N)c(F)c1F 96934903 GMPQERBYEUXYQF-UHFFFAOYSA-N 377.416 3.265 30 1 GGEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)C(=O)CC3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221939744 NIMRNASKMAHAKY-XARGGIHNSA-N 399.494 3.174 30 1 GGEF COc1ccc(/C=C2\COC/C(=C\c3cccc(OC)c3OC)C2=O)cc1O 1857634724 LRGXQJYDQCUBDI-BTMZFSHUSA-N 382.412 3.484 30 1 GGEF O=C1C=C/C(=N\Nc2cccc3c(S(=O)(=O)O)cccc23)c2cccnc21 104005070 WGKOCTOIFCSQKE-CJLVFECKSA-N 379.397 3.050 30 3 GGEF CCOC(=O)CSC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O 101073135 DDRNFINVVWFOOB-UHFFFAOYSA-N 381.453 3.363 30 1 GGEF N#Cc1ccc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)nc1 27412769 ODZHTTRURFIITK-QGZVFWFLSA-N 395.390 3.300 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(O[C@H](C)C(F)(F)F)nc2)cc1 142353612 OLENDAMPCNKJBY-ZIAGYGMSSA-N 391.393 3.273 30 1 GGEF COc1cccc2c(=O)c3c(OC[C@@]4(C)CO4)cc(OC[C@@]4(C)CO4)cc3oc12 140069925 NTYQDZHWCMEGAD-VXKWHMMOSA-N 398.411 3.290 30 1 GGEF CO[C@H]1C[C@@H](O)C2=C(C[C@H]3[C@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O 238773631 PKJMKVUVJHKWBS-AGDMHFJJSA-N 378.509 3.292 30 1 GGEF O=S(=O)(/N=C(\O)c1nc2cc(Cl)c(Cl)cc2nc1O)c1ccccc1 605478 KEFJRXOVMHQELF-UHFFFAOYSA-N 398.227 3.336 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1F 82151322 VTOKHZSRDGDPHJ-UHFFFAOYSA-N 392.438 3.374 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2F)C1 95595430 LDLUPFLWZMALFG-WJNWYLSZSA-N 387.430 3.352 30 1 GGEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@H]3n1cc(-c2ccc(F)cc2)nn1 96934568 YHQDXPBZJIBQFS-HNNXBMFYSA-N 395.777 3.377 30 1 GGEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C(=O)OC)[C@H]1CCC1=CCOC1=O 238746937 GVSUDWOOKFNOHM-FHQLIMNDSA-N 390.476 3.355 30 1 GGEF CC(=O)Nc1cccc(C#C[C@H]2CCCCN2C(=O)COc2ccccc2)c1 299856168 ILCLSBUUEZMURH-OAQYLSRUSA-N 376.456 3.457 30 1 GGEF Cc1nn(C)cc1/C=C/C(=O)c1c(CO)oc2cc(Br)cnc12 587274384 UJCXPPUGJMNPON-ONEGZZNKSA-N 376.210 3.021 30 1 GGEF O=C1c2ncc3c(ccn3Cc3ccc(F)cc3OC(F)F)c2CCN1O 169327005 HZEJEAZVTPNTPO-UHFFFAOYSA-N 377.322 3.213 30 1 GGEF CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21 1857634632 MZOQJWDNYAZPNA-NMWGTECJSA-N 375.453 3.386 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)[C@H](CO)N(C)C1=O 2356484584 ZTPMRDYXXHRMRU-ZYQSHYKASA-N 387.520 3.411 30 1 GGEF C=C1[C@H](OC(C)=O)[C@]23CC[C@H]1[C@@H](O)[C@H]2[C@]12CCC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42 2356586529 CYXHAGXGFVRAOH-ZPHMBVMZSA-N 385.548 3.392 30 1 GGEF O=Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587894206 UYHCHXDPXWOBFS-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF Nc1ccc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880309 WNHJOKKXPVWSKK-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cn2nc(C(=O)O)cc2C)c1C 587902555 HBISNFLDCBZYDT-UHFFFAOYSA-N 398.850 3.271 30 1 GGEF CCCCOc1ccc(S(=O)(=O)/N=C(\NN)Nc2ccc(Cl)cc2)cc1 5973713 DCKYFNPZCPIOHI-UHFFFAOYSA-N 396.900 3.139 30 1 GGEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@]2(OC)CCCN2C1=O 2356580288 RRSWIGIDOYZHAH-JOCHJYFZSA-N 379.460 3.067 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)c4cccnc4)[C@H]3CO)cc2)cc1 95897967 HGIGHZKGHYDAEV-VABKMULXSA-N 399.450 3.250 30 1 GGEF N#Cc1cccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c12 586953753 RGSLDBCUWXAMPF-UHFFFAOYSA-N 381.442 3.359 30 1 GGEF CC(=O)c1ncc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896803 YWROUXHSBANUKX-UHFFFAOYSA-N 379.218 3.441 30 1 GGEF N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccnc3)c2n1 14977858 SZXMCUMCONYTJU-UHFFFAOYSA-N 375.823 3.407 30 1 GGEF Cn1ccnc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2nc3c(c(N)c21)CCCC3 1857617609 QGBLQLXFWZAPJE-KRWDZBQOSA-N 378.476 3.444 30 1 GGEF CC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 71340342 JBVFMIKHPRYXDF-UHFFFAOYSA-N 387.439 3.425 30 1 GGEF C=C(CCC(C)C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1 85549815 XIWOSZSAWJPJMA-TZWCSUAMSA-N 379.589 3.421 30 1 GGEF biogenic,in-vitro C[C@@](CCc1ccc(OCCC2CCCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686594 AENVVDCKAPJVNX-HXUWFJFHSA-N 397.537 3.277 30 1 GGEF COc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1 59275930 XYZMQRHINSTRKM-WYEJMNMZSA-N 378.428 3.033 30 1 GGEF CCCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73258991 NHNSRXWHDINKCV-SAHWJRBASA-N 385.504 3.491 30 1 GGEF O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1cccc(O)c1)N1CCCCC1 103261736 COZZPRNMSKSHQT-FQEVSTJZSA-N 381.476 3.115 30 1 GGEF C[C@H](CN)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882203 OZTDSOKYLKZYHE-CQSZACIVSA-N 391.298 3.430 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587883011 RSCQYGAFQHUQGI-UHFFFAOYSA-N 390.222 3.215 30 1 GGEF CN1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2C1=O 587884438 KRQQMDPSTFOCKC-UHFFFAOYSA-N 387.266 3.289 30 1 GGEF COc1ccccc1-c1ccc(-c2cccc(Cl)c2)n1CC(=O)N=C(N)N 29039664 DKBVPKLONQMVJC-UHFFFAOYSA-N 382.851 3.284 30 1 GGEF C[C@@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O 26731575 UGIUMAONBACZQP-CUCMXJBPSA-N 391.464 3.095 30 1 GGEF Cc1ccc(/C(=N/O)NCC[C@@H]2CCCN2C)c(OCc2cccc(F)c2)n1 72142369 FVBXSIRTTNCCLM-SFHVURJKSA-N 386.471 3.318 30 1 GGEF CC(C)(CF)c1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1 221835280 OOOSPZXUMNHXIJ-SKDZVZGDSA-N 399.470 3.198 30 1 GGEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(O)=C/C)[C@@H]12 238747127 NGWQDKKTVTWATK-HFHLYOFQSA-N 390.432 3.076 30 1 GGEF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2cnc(C3CC3)cc21 144516148 DYKHRYUHOGRALL-CYBMUJFWSA-N 395.488 3.240 30 1 GGEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1N 587894464 LBYQEJQAJVHNDI-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF COC1=C(OC)[C@]2(C=C(C)C1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587810151 SNRXBNMQJIIDHE-MLCYQJTMSA-N 396.256 3.351 30 1 GGEF Cc1c([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587762062 CVIURPIVGOLMPU-DYZYQPBXSA-N 377.261 3.322 30 1 GGEF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586973704 QTNUQDYUDMKEDZ-LJQANCHMSA-N 375.457 3.417 30 1 GGEF CCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803938 RKGOJPTZXHKAKX-JOCHJYFZSA-O 377.400 3.057 30 1 GGEF in-vitro C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O 2356441752 DAQJZMZCFFUHCO-SHUHUVMISA-N 390.476 3.455 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)C(C)=CC)C(=C)[C@@H]12 2356498506 XIQWDHNAEDDDOI-BTHPGYMESA-N 386.444 3.192 30 1 GGEF CC(=O)O[C@@H]1CC(=O)[C@H]([C@@H]2[C@H](C(C)=CCC=C(C)C)C[C@H](O)[C@@H]2C=O)[C@H]1C 2356609603 HJHGIJNGBVVBMA-LFNLVVATSA-N 376.493 3.258 30 1 GGEF CCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73277254 WAUWDQJQEHDVNF-VBURHUQHSA-N 399.487 3.018 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1 149417522 OSDCIYPOSBDCJI-HSZRJFAPSA-N 387.439 3.097 30 1 GGEF COc1ccccc1-c1ccccc1/C=N/NCCN1CCC[C@@H](C(=O)O)C1 95594583 OFUGNVDJDPRGQW-LSPPGFKNSA-N 381.476 3.082 30 1 GGEF Cn1[nH]c(=N)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888595 OHZNWRAXMJMFTL-UHFFFAOYSA-N 387.270 3.003 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1NC(=O)[C@@H]1CCC(=O)N1 587899600 DJZZCZSOGSLZGJ-SFHVURJKSA-N 382.847 3.274 30 1 GGEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890561 MHNPNTFONQKUIC-UHFFFAOYSA-N 380.227 3.474 30 1 GGEF CCCCNS(=O)(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189728 CZMVDFIDANCYAP-UHFFFAOYSA-N 386.477 3.192 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1C(=O)O 587877840 JHLAHUWJLGVBNL-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF COc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1)CC2 1772608909 QROYFSAOHCJBLJ-HMMYKYKNSA-N 386.433 3.249 30 1 GGEF CCN1CCN(C2=C(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)CC1 169340967 OPENMWPMXMLZDT-UHFFFAOYSA-N 379.435 3.166 30 1 GGEF C[C@H](Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1)NC(=O)N(C)C 169706436 MNVUJUNWOIUSIM-MRXNPFEDSA-N 377.492 3.043 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CCC=CC(=O)C2 1857555612 WJNTWPSDKYZENI-NSHDSACASA-N 380.824 3.410 30 1 GGEF CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12 1857654749 YSINTFORBPXZJN-UHFFFAOYSA-N 388.427 3.497 30 1 GGEF C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)NC2CCN(C)CC2)C1 1857770939 DBHNEWFBAUQGLN-AEFFLSMTSA-N 391.519 3.336 30 1 GGEF Cc1ccc(S(=O)(=O)N/N=C\c2c3ccccc3[n+]([O-])c3ccccc23)cc1 5884134 YCZGLHLMPRAKQV-HMAPJEAMSA-N 391.452 3.247 30 1 GGEF C[C@H](NC(=O)[C@@]1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1 26167756 KTCQIEYOEJIFPS-AOMKIAJQSA-N 383.513 3.340 30 1 GGEF COc1ccc(N[C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1 49784823 BREQNUBZQXSUPD-HXUWFJFHSA-N 394.383 3.369 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)NC(C)C)[C@H]2CO)cc1 95871780 JSSFTQYCWBISEN-QHAWAJNXSA-N 379.460 3.132 30 1 GGEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587880894 GAZXIVSELFJTCG-UHFFFAOYSA-N 391.254 3.444 30 1 GGEF Cn1c(=O)oc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884108 DBQNADPJPUILRG-UHFFFAOYSA-N 389.238 3.149 30 1 GGEF N#Cc1cc(F)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587891870 HGWOJAKRBJUAJX-UHFFFAOYSA-N 394.208 3.436 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(C=O)o2)nc1[N+](=O)[O-] 587909102 JGVVUXYNBJMBIM-UHFFFAOYSA-N 385.763 3.307 30 1 GGEF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1 45285869 OREDIHYKGISTDR-UHFFFAOYSA-N 383.425 3.314 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)C1CCOCC1 95872015 XMBBMDRUUDORIL-FKBYEOEOSA-N 380.488 3.249 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@H]1CO 95897889 AWRYHAWADZBOAG-NJDAHSKKSA-N 379.460 3.134 30 1 GGEF C[C@@H](N)[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885000 UCNUCDVMKXZXQH-XCLFUZPHSA-N 391.298 3.084 30 1 GGEF COC(=O)c1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887188 DLCBNHMXWIZPMS-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF N[C@H]1CCOc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888422 MHRVASXAZSFWOH-SFHVURJKSA-N 389.282 3.486 30 1 GGEF N=c1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c2o1 587895022 APCQYHJHUCLNJU-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF COc1cc(C#N)c(OC)n1C[C@H](c1cccc(Br)c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c2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 40466031 SXTMSPOKHOCRMA-NMEDTYGZSA-N 381.219 3.419 30 1 GGEF C=C(C)COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC 963465308 BMEWPEQSOBYAKK-UWJYYQICSA-N 383.444 3.352 30 1 GGEF COC1=C(OC)[C@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)c2ccccc2C1=O 963614212 WVEQRAYTHNNXEJ-ZLOXQWCVSA-N 395.455 3.182 30 1 GGEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N\CCc1ccccn1 15937399 OQXZOPYTPQCEQS-FQEVSTJZSA-N 396.466 3.233 30 3 GGEF C[C@](N)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 95559872 CJTZYXUUUDNHPG-SFHVURJKSA-N 388.349 3.184 30 1 GGEF Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(C#N)c2)nc1C(N)=O 103298691 CRAGUSLPNIDTST-UHFFFAOYSA-N 386.411 3.025 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NS(=O)(=O)C3CC3)cc2)cc1 113411266 FENGDXWBTGZGEH-KRWDZBQOSA-N 383.513 3.498 30 1 GGEF CC(=O)Nc1cccc2c1/C(=N/OC[C@H](O)CNC(C)(C)C)c1ccccc1-2 169330799 TWGKSOVJHZYEBA-YUBSNBEWSA-N 381.476 3.143 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@H](C)OC(=O)/C(C)=C/C)cc2[C@@H]1OC(C)=O 238742234 ISHULZYKQRCMJB-QJXDKRJGSA-N 388.416 3.351 30 1 GGEF C=C1[C@@H](OC(C)=O)C[C@@]23COC(=O)C2=CC[C@H]2c4occc4C(=O)C[C@]1(C)[C@H]23 238775721 YMTVHZDOUFZPRS-DNJSJSCJSA-N 382.412 3.337 30 1 GGEF C[C@@H](C(N)=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880219 UBLKQJHGLURMID-CYBMUJFWSA-N 389.282 3.293 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(F)cn12 587894981 JWGTXEOBESEBMX-UHFFFAOYSA-N 376.218 3.491 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2ncnc(N3CCNCC3)c2c1 587908631 DIDFZGJAGZTZND-UHFFFAOYSA-N 378.863 3.101 30 1 GGEF COc1ccc(C(=O)/C=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1772644617 OCKUBYMSWAAOSQ-YCRREMRBSA-N 397.471 3.311 30 1 GGEF COc1cc(/C=C2\CN(C)C/C(=C\c3cccnc3)C2=O)cc(OC)c1OC 1857570871 QYXOYHGIXMQOIT-YPOGWSRFSA-N 380.444 3.089 30 1 GGEF COc1ccc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1 1857621355 BXRJVJRIKLUTJY-UHFFFAOYSA-N 396.447 3.453 30 1 GGEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(C=O)CC3)c2O)c1 1857633725 KWJLUMKZJIMMQC-UHFFFAOYSA-N 392.499 3.496 30 1 GGEF C[C@]1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2C#N)CC(C(F)(F)F)=NN1 28710481 GTWZPMGSBUYYMA-CYBMUJFWSA-N 389.259 3.058 30 1 GGEF COC1=C[C@H](C(=O)NCc2ccccn2)[C@]2(C)Cc3ccccc3[C@H]2CC1=O 36381807 LYHORZLOYXEBLX-DNVFCKCGSA-N 376.456 3.163 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1 95667608 XASLCGPLMJQHLH-BDTNDASRSA-N 376.456 3.341 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)C1CCOCC1 95896148 ZQPHBNSDSIZAPN-BHIFYINESA-N 380.488 3.249 30 1 GGEF C/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@H]2O)CC/C=C(\C)C(=O)O 96933289 IJYNRXGMDZDCJS-IBHBTLNGSA-N 378.465 3.042 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@]23O[C@@H]2CC[C@H](C)[C@]13C 2356454201 CBAPLTCHHBGQDY-FFFMJZSNSA-N 376.449 3.058 30 1 GGEF Cn1cncc1CCNc1nccc([C@H](C#N)c2nc3ccccc3s2)n1 34554614 RIMQLZSCJYYTPV-AWEZNQCLSA-N 375.461 3.130 30 1 GGEF CCCCCCCCCCOc1nc(N)nc2c1ncn2CC(=O)OCC 95601415 UGUVASRNJJDORU-UHFFFAOYSA-N 377.489 3.491 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C(=O)O)c([N+](=O)[O-])c1 587903848 RHRLHUJOFDNTTK-UHFFFAOYSA-N 376.708 3.263 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CO)c1 587878723 RATUMHREJXZWTF-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1 3956011 MFRUPSPDHMUJND-QFIPXVFZSA-N 395.528 3.235 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C(=C/CO)CO)C[C@H]3O[C@@]312 27625515 SELARUZWLUOYFE-QUBUXZQJSA-N 376.537 3.049 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@]2(C=C[C@@H]1OC1(C)C)COC(C)=O 2356558916 PTNNKASIHILQBL-QZFITCGQSA-N 390.476 3.099 30 1 GGEF C=C(C)[C@]1(O)C[C@H]2[C@](C)(OC(C)=O)[C@@H](OC(=O)C(C)=CC)CC[C@]2(C)CC1=O 2356743057 XORCRDBQZLFCPU-RCUFNAHASA-N 392.492 3.273 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)CC[C@H]1C)[C@H]2OC(C)=O 257532437 RLFYIIYBXGSPOM-JTVYCAPFSA-N 392.492 3.432 30 1 GGEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(=O)O)cc1Cl 587889728 VPMKFDWIALCTRR-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cc(Cl)ccc3n2)c1)NO 1772621070 OIKUBXIMFSXOQC-XBXARRHUSA-N 388.832 3.240 30 1 GGEF COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1 3820502 XGMBTNMILCXDFB-UHFFFAOYSA-N 381.494 3.426 30 1 GGEF O=C1CCCC2=C1[C@H](c1cccc(Br)c1)C1=C(CCS1(=O)=O)N2 103303475 STHBSLDIMWHCJC-HNNXBMFYSA-N 394.290 3.173 30 1 GGEF COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1 20142967 ACCCNIRLLPIOTR-UHFFFAOYSA-N 386.455 3.386 30 3 GGEF N#Cc1cccc(-c2ccc(-c3cccc(Cl)c3)n2CC(=O)N=C(N)N)c1 29039780 XEIDEBNNXWNZFJ-UHFFFAOYSA-N 377.835 3.147 30 1 GGEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)C(C)C)c2)ccc1O 40859953 QXYFTAQRDPSOCY-VQHVLOKHSA-N 375.446 3.447 30 1 GGEF Cc1ccccc1N1C2=C(C(=O)CC(C)(C)C2)[C@]2(O)C(=O)c3ccccc3[C@]12O 299854591 AFTDSKKDKBUTJD-BJKOFHAPSA-N 389.451 3.231 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CC2)nc1 587887551 RNQYJOGXARJDHI-UHFFFAOYSA-N 375.259 3.068 30 1 GGEF CN(C)CCN1C(=O)c2cccc3cc(C#Cc4cccc(O)c4)cc(c23)C1=O 1772646304 WUYBEJRSXAOZII-UHFFFAOYSA-N 384.435 3.103 30 1 GGEF C[C@](O)(CN1CCc2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857545169 LUSHFZWMXXNPGO-IBGZPJMESA-N 389.377 3.329 30 1 GGEF Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1 3956387 DSKSAKUOHYKFIU-UHFFFAOYSA-N 376.504 3.415 30 1 GGEF CN(/N=C/c1cccc2cccnc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 73242952 DOZORKGTBWIABA-VXLYETTFSA-N 396.319 3.430 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cc(F)cc(F)c2)C1 95595078 TXXNRUQCSWXCSU-IXBOPPFXSA-N 387.430 3.352 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)C1CCOCC1 95872041 XMBBMDRUUDORIL-FSSWDIPSSA-N 380.488 3.249 30 1 GGEF CN(C)Cc1cccc(Nc2nccc(-c3ccc(NCCN)c(C#N)c3)n2)c1 230561741 KCMGZOGVSPYOCX-UHFFFAOYSA-N 387.491 3.191 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)cc(F)c3[nH]2)C1=O 587038480 JFWMOMUADMHKFR-SNVBAGLBSA-N 384.230 3.257 30 1 GGEF N#Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2cc1C#N 587145460 YZWVLQMENTZOOR-CQSZACIVSA-N 384.212 3.450 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1CO 587880115 REGMTQDAGGKUIY-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@@H]2[C@H]1O 2356725554 OQFXTROEGKHUNA-QNOXAFRZSA-N 376.493 3.059 30 1 GGEF C=C[C@](C)(CCC=C(C)CCC=C(C)C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O 2356533998 VRQSNFOOJDBOLR-BIRZXAFVSA-N 396.524 3.430 30 1 GGEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(OC(C)=O)C=CC[C@]3(C)O[C@H]3C[C@H]12 2356565583 DIHRMBHCZSHQKA-LNFCIEGESA-N 390.476 3.289 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccccc2OC)cc1 40408590 SCXQQWHRYXJQNB-CIAFOILYSA-N 379.420 3.434 30 1 GGEF C[C@@]12[C@@H](O)C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253638093 MGKUIGIGPUEYOC-HWLTVPFBSA-N 382.500 3.277 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)ccnc1Cl 587880850 BCSHEEBTRHKNLO-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF CC[C@]1([C@H]2C(=O)C=C(C)OC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587836129 ZASXZHSGYRJBDZ-GQQXEZMPSA-N 396.256 3.374 30 1 GGEF CCCCN=c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587887388 LPYSOJSMQJNFHU-UHFFFAOYSA-N 391.302 3.128 30 1 GGEF O=C(CC1CC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857551847 NTFRXTZRHZAHBL-GOSISDBHSA-N 378.350 3.234 30 1 GGEF CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2CCCO2)nc1=O 220166155 BESMJXFTEJVGFG-SFHVURJKSA-N 378.472 3.422 30 1 GGEF O=C(/C=C/c1ccn2c(CNCC(F)(F)F)c(-c3ccccc3)nc2c1)NO 136842954 QJZKDFWDWLTCSY-VOTSOKGWSA-N 390.365 3.172 30 1 GGEF COc1cc(OC)cc([C@@H]2c3c(-c4cccnc4)n[nH]c3OC(=N)[C@@H]2C#N)c1 169691045 WWRHDNBHFILJNR-CVEARBPZSA-N 375.388 3.130 30 1 GGEF C/C1=C\[C@@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC(=O)[C@]2(C)O[C@H]2CC/C(C)=C/CC1 34627065 JOVYFBWUUNMLHV-SVSJWWHZSA-N 375.509 3.289 30 1 GGEF CC(=O)Oc1cc2oc3c(c2cc1O)C(=O)C(O)=C(c1ccc(O)cc1)C3=O 238749845 VPCQTLTZSVDUJC-UHFFFAOYSA-N 380.308 3.118 30 1 GGEF COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)ccc1O 653735444 FYVULKKWMMSKGP-YVLHZVERSA-N 397.456 3.136 30 1 GGEF Cn1c(O)nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587889189 SZXAMTYVGUEJEJ-UHFFFAOYSA-N 388.254 3.296 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)N2CCOCC2)oc1Cl 587903983 XTSXAASMPZVWGV-UHFFFAOYSA-N 380.227 3.467 30 1 GGEF CC1=C[C@@]2(CC(C)(C)C1=O)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962648005 WAYPTQXVHDPHAC-DHIUTWEWSA-N 378.472 3.474 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@H](NC(=O)c1ccc(-c3ccccc3)cc1)CN2 113845787 SNPBEJKPAACSPU-FQEVSTJZSA-N 387.439 3.239 30 1 GGEF CCN1C(=O)c2c(nc(N=[N+]=[N-])n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28758492 MKBCATBOCWBEBI-KGLIPLIRSA-N 392.423 3.152 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)C(C)=CC 2356629603 KTEUCPFBTTWNQY-FLUDUKHASA-N 390.476 3.352 30 1 GGEF CC1=C(O)C(=O)[C@]23[C@H](C)CC[C@@H]2[C@@H](C)CO[C@]32Oc3cc(O)cc(CO)c3C=C12 2356848073 PCFXNYBHUVSXEK-AXDTYDOLSA-N 398.455 3.470 30 1 GGEF C#CCSc1nc(Cl)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 215975040 XDEOXKDBJGPICQ-UHFFFAOYSA-N 375.837 3.420 30 1 GGEF CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)c1ccccc1 43888206 HRHHXPUJPZYLHI-NNWRFLSQSA-N 379.541 3.479 30 1 GGEF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)C[C@@H](O)[C@@]13C 169356110 QSSKWSLARRHYAM-JXLCAYDVSA-N 382.500 3.277 30 1 GGEF C=C(C1CCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1 2356365161 GOHSWGBXIWFSMW-MWGJNXKLSA-N 377.573 3.175 30 1 GGEF CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C 27854478 LYRBPHDRIINQTN-UHFFFAOYSA-N 379.545 3.019 30 1 GGEF CCCCCCC[C@]1(O)CC2=C(CO1)C(=O)c1c(cc(OC)c(O)c1O)C2=O 2356446133 ZBLKUFOXYCLHOV-OAQYLSRUSA-N 390.432 3.251 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)C[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356760716 HSUUFYRWOHLUQZ-AHJKTGGPSA-N 376.449 3.080 30 1 GGEF C=CC(C)=CC[C@@H]1[C@]2(C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)[C@@H]2C[C@@H](O)[C@]12CO2 2356791067 GJEQHBMGDLTRIS-CTZRZKQZSA-N 378.509 3.004 30 1 GGEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1CCO 2356847250 OVFLBUBMFUWQCS-YEJXKQKISA-N 391.895 3.006 30 1 GGEF CN(C)C(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72175071 PJUOKHXQOVURFZ-UHFFFAOYSA-N 380.411 3.182 30 1 GGEF COCOc1cccc(O)c1/C=C/C(=O)CC(=O)/C=C/c1ccc(OC)c(O)c1 139690009 WZGHSOHXNGEAGB-QGHYKFKQSA-N 398.411 3.344 30 1 GGEF NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881048 KFWKCRXGHBQVKO-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](O)[C@H]1C(C)=CC=C[C@H](C)C=CCC(C)C 2356729059 DPOPAXHJZJBKAU-BWKKGPAXSA-N 376.493 3.138 30 1 GGEF CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1 96934294 SDVRJMHVMXPKQZ-PKNBQFBNSA-N 377.444 3.281 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1 95896152 FUCQZHVZFGOCPU-VJBWXMMDSA-N 388.442 3.204 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCC(=O)N2 587888119 IBDQBFHAYHCUAO-UHFFFAOYSA-N 389.238 3.035 30 1 GGEF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C#N)c(C#N)cc4[nH]3)cc12 587037235 GKFOQHLOTOVQBW-JTQLQIEISA-N 389.444 3.054 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95897837 VXLVCMBFNRIAOQ-BHDDXSALSA-N 387.414 3.380 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587878396 BFKDIIVKCCVAIZ-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF N=c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]c2cccnc12 587888121 GLBLPJVXCPNSCA-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF CCC(CC)(NC(=O)CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 40895011 DPQKVMMXFBIGGX-NRFANRHFSA-N 394.515 3.221 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@@H]3CO)cc2)cc1 95896192 KYXPIIUGPSOMRQ-YPAWHYETSA-N 376.456 3.341 30 1 GGEF CC(C)C[C@@](C)(O)c1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299825276 FIOFSEHTRJVXMN-RBBKRZOGSA-N 395.459 3.058 30 1 GGEF N=c1[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)cc2o1 587895111 CLJGRUNNGMXOKN-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF N#Cc1ccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2c1 587270600 WHNNWFHQMNGXHI-UHFFFAOYSA-N 375.388 3.363 30 1 GGEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ccnc2ccccc12 28871243 GFSHICSFPIHSQR-UDWIEESQSA-N 384.417 3.106 30 1 GGEF C=C(CC=C[C@H](C(=O)O)[C@H](O)[C@@H](C)CC)CCC(=O)C1=C(O)C[C@H](C)OC1=O 2356538648 MFAWEONLRJRJLC-XMDUPGNXSA-N 394.464 3.094 30 1 GGEF C#C/C=C\[C@H]1[C@@H]2[C@@H]3C[C@@H]4O[C@@](Br)([C@H]2[C@@H]4O3)[C@]1(Br)CC 238742590 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N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)c1 45357350 UQOIOWQYTNRMMA-UHFFFAOYSA-N 399.454 3.247 30 1 GGEF C[C@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)C1CC1 169706388 JZVYNAMYDGTCSB-MRXNPFEDSA-N 375.472 3.265 30 1 GGEF CC(C)C[C@](C)(O)c1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299825277 FIOFSEHTRJVXMN-UNMCSNQZSA-N 395.459 3.058 30 1 GGEF N=c1[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)c2o1 587896735 XQORFNWIDVZYTO-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF COC(=O)c1ccc(N2CCOCC2)cc1C#Cc1cc(Cl)ccc1OC 587901733 PKVQSIZAERKIFP-UHFFFAOYSA-N 385.847 3.372 30 1 GGEF CC[C@H](C)C[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C[C@H](C)O)OC=C2C1=O 2356716903 BIATXOJBBJSKDT-BWNADHONSA-N 376.449 3.008 30 1 GGEF C=C1CCN([C@H](C(=O)NCc2ccco2)C(C)C)S(=O)(=O)c2ccccc21 13660010 ZPVWMECRSVEMFJ-IBGZPJMESA-N 388.489 3.028 30 3 GGEF Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCCC3)nc21 13861459 WGYABTABLJZAOC-UHFFFAOYSA-N 379.439 3.188 30 1 GGEF CN(C)Cc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(CN(C)C)c1O 25974641 NICZJVOJUZVFBT-JXMROGBWSA-N 383.448 3.320 30 1 GGEF Cc1cc(O)c2c3c1C(=O)C=C1[C@H]3c3c(c(O)cc(O)c3C(=O)C1(C)C)C2=O 101719297 IONFRYWOAORJAZ-CQSZACIVSA-N 376.364 3.133 30 1 GGEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 195192135 YRPPVUYTLWMKBK-AATFAMGQSA-N 378.509 3.100 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(F)cccn12 587895182 DHEIJGYSFSQBNR-UHFFFAOYSA-N 376.218 3.491 30 1 GGEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356657407 FLIHMBQDBZWUAD-IFQOCWFZSA-N 386.444 3.101 30 1 GGEF CC(=O)OCC=C1CC[C@H](O)[C@@](C)(CCC[C@@H](C)C(=O)C=CC(C)(C)O)OC1 2356738586 VZSXVXIRSOUARL-QGCDCVKKSA-N 396.524 3.109 30 1 GGEF CNCCOc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)ccc1O 2356369949 VUEZVKOVBBJXPR-UHFFFAOYSA-N 399.487 3.395 30 1 GGEF Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1 3956046 PMJMMDJEYLHQHQ-UHFFFAOYSA-N 376.504 3.415 30 1 GGEF CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)C(=O)O1 28709361 LGHHKRNDNZAVEK-VQFGERMISA-N 382.391 3.183 30 1 GGEF CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1NC(C)(C)c1ccccc1 71330896 SVACBJJCDKJNBI-UHFFFAOYSA-N 390.509 3.420 30 1 GGEF O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4[nH]ccc4c3)n2)s1 40576348 CSXAADUWOFLQGA-UHFFFAOYSA-N 381.461 3.002 30 1 GGEF NC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)[nH]n2)cc1 222137968 MTZATWCGENNKJJ-UHFFFAOYSA-N 388.353 3.253 30 1 GGEF O=C(/C=C/c1ccc(CN(CCO)Cc2ccc(-c3ccccc3)cc2)o1)NO 96915095 YUAMRONKXXRYQJ-OUKQBFOZSA-N 392.455 3.460 30 1 GGEF COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877348 GBBBBCAZLQCZOS-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O 101658890 QORLNLSUQZXAHB-SQFISAMPSA-N 388.301 3.464 30 1 GGEF C[C@@H]1CCC/C=C2\C(=O)C=C[C@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@H]23 100268822 YVGHORPQLXYUJK-SVHDLCORSA-N 382.412 3.190 30 1 GGEF CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@H]2[C@H](O)[C@H]1O 2356771387 WQHOJHWOTYEJBV-UWFREXJQSA-N 390.520 3.028 30 1 GGEF N#Cc1ccc(C(F)(F)F)nc1N1CCN(C(=O)Nc2ccccc2)CC1 71281879 UACJERAJDGURMU-UHFFFAOYSA-N 375.354 3.326 30 1 GGEF N#CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168722 WPJWGZGPTQYLIZ-UHFFFAOYSA-N 386.459 3.032 30 1 GGEF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 586931070 UIXVYHUMXAGMRC-UHFFFAOYSA-N 379.445 3.004 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C)cc(Br)c3[nH]2)C1=O 587039920 XLDGNVJWRCZGTL-NSHDSACASA-N 380.267 3.426 30 1 GGEF C[C@@H]1CCCCCCCCC[C@@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1 13366793 CAOCHWFVLJETKN-FZDCUMRKSA-N 382.453 3.345 30 1 GGEF C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857580722 UPTPZDHQUUSVAL-IBGZPJMESA-N 391.805 3.242 30 1 GGEF C=C([C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 1857763258 DAQJZMZCFFUHCO-BLWAAJJPSA-N 390.476 3.455 30 1 GGEF N#Cc1c(O)nc(N2CCN(c3ccccc3)CC2)nc1-c1ccc(F)cc1 3649660 WMDHSTOYWOYDNC-UHFFFAOYSA-N 375.407 3.187 30 1 GGEF Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C\c1cccnc1 4459827 UPAZZUOHTPZBCK-MXAYSNPKSA-N 399.458 3.116 30 1 GGEF CC/C(=N\OCCOC)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977058 CFONVANMMJUIDE-WOJGMQOQSA-N 388.795 3.379 30 1 GGEF CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O 38155350 DBSAALJIWXWPJI-INIZCTEOSA-N 396.465 3.172 30 1 GGEF CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(Br)c1 103180618 BVGNCDGIWWZQJK-CAPFRKAQSA-N 377.238 3.125 30 1 GGEF CC/C(O)=C1/C(=O)N(O)c2cc(NC(=O)Nc3cccc(C(=O)O)c3)ccc21 103238418 IRCWRKIBCCOBLF-NXVVXOECSA-N 383.360 3.444 30 1 GGEF C=CC[C@@H]1C=C[C@@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 254019862 ZNDLMMWGIFFBCM-UEVCKROQSA-N 399.535 3.494 30 1 GGEF C#CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885045 UUJLMIRUXIUMRJ-UHFFFAOYSA-N 399.277 3.067 30 1 GGEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)C[C@H]2C[C@@H](C)[C@@](O)(CC1)O2 2356512408 RVAPVOIDEZXMQO-ZDGIKXPOSA-N 394.508 3.449 30 1 GGEF CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1 34131496 NFSXOUQPXCNXSK-XLIONFOSSA-N 396.468 3.402 30 3 GGEF CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1 104030305 YWAQCHLBXSDNLH-LAFOYAEKSA-N 398.459 3.050 30 3 GGEF CCOc1c(/C(O)=N/c2nn[nH]n2)n(Cc2ccccc2)c2ccc(OC)cc12 28766681 MAAMGSSCBJLJLE-UHFFFAOYSA-N 392.419 3.246 30 1 GGEF C/C=C(/C)[C@@]1(OCC)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23 238768450 CYVHXUJNCFKTBE-TUNSUXCPSA-N 388.460 3.224 30 1 GGEF C[C@H]1CCC(=NNc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 253695198 YXGDFQQKNOXXIB-QMMMGPOBSA-N 381.219 3.419 30 1 GGEF C=CC[C@]1(CNC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569638 GWDYYZBXDZQWKC-DYESRHJHSA-N 383.400 3.415 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C(N)=O)nn(Cc2ccccc2)c1C 587902408 FCJWOPGFMOTESV-UHFFFAOYSA-N 379.847 3.401 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(I)c[nH]c1=N 587917498 LBNDQSJIYCCMNO-UHFFFAOYSA-N 384.604 3.161 30 1 GGEF CC(=N)[C@H](C#N)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 13739660 AAFUNLDOBVRFEI-JTQLQIEISA-N 378.255 3.075 30 1 GGEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(OCc3ccccc3)cc2)C1 1857615984 VSBFGTPZENVNLR-VRMLFSPKSA-N 382.460 3.413 30 1 GGEF COc1cc(C=CC(O)=CC(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 2356423931 HBIQXNIGKLGXTQ-IBGZPJMESA-N 386.400 3.263 30 1 GGEF CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1 72109671 HKVYPGSRVJADQC-HCSAQBBQSA-N 398.455 3.094 30 1 GGEF biogenic,in-vitro CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1 96272682 IXNJTCFWJUDJQE-UHFFFAOYSA-N 390.440 3.227 30 1 GGEF C=CCn1c(-c2ccccc2)cs/c1=N\N=C\c1ccc(S(=O)(=O)O)o1 169338354 OQNFLFMECVFZEE-ONMBGNKZSA-N 389.458 3.177 30 1 GGEF COc1cc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)cc(OC)c1OC 103208910 ZGLHENKSVWKMOF-OVCLIPMQSA-N 397.427 3.192 30 1 GGEF COc1ccc(Oc2ccc(S(=O)(=O)[C@H]3CCCCN(O)C3=O)cc2)cc1 29129904 ZCLGRPDLXFVIIK-SFHVURJKSA-N 391.445 3.032 30 1 GGEF COc1ccc(C(=O)/C=C/c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)cc1 28709348 ZFVTVMFDUHPMFP-DVZTZUIZSA-N 394.427 3.053 30 1 GGEF O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882578 GUDSGDQKJBOOMS-UHFFFAOYSA-N 392.238 3.037 30 1 GGEF N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12 169312165 JYZCEZUNDURZDS-SFHVURJKSA-N 399.454 3.223 30 1 GGEF CCCC(=O)N(Cc1ccc(C#N)cc1)c1c(N[C@@H](C)C(C)(C)C)c(=O)c1=O 28229062 WANJITPBJYRYJO-AWEZNQCLSA-N 381.476 3.334 30 1 GGEF COCCCN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 40953006 RMEBXXYTHNAMKL-UHFFFAOYSA-N 393.278 3.493 30 1 GGEF CC(=O)Cn1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587879022 GGIWSRNIVJVIAH-UHFFFAOYSA-N 392.286 3.106 30 1 GGEF CCOC(=O)c1cn2cc([N+](=O)[O-])cc(C#Cc3cc(Cl)ccc3OC)c2n1 587912205 ILDPNSQMOHOABM-UHFFFAOYSA-N 399.790 3.481 30 1 GGEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050039 HFJAVCPWJSWAEM-AEFFLSMTSA-N 398.806 3.370 30 1 GGEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(F)cc3)cc1)C2 72122762 ZBSMUMRKBZNRKL-IBGZPJMESA-N 393.374 3.427 30 1 GGEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)c3cccnc3)[C@H]2C#N)cc1 95797722 ZKOUALMWYSDSRC-YTFSRNRJSA-N 399.450 3.250 30 1 GGEF Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(C#N)cc1F)C3 299863768 QAFVFZMXEDBWKJ-OAQYLSRUSA-N 378.407 3.037 30 1 GGEF COC1=C(OC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=CC1=O 587811060 MLYGCZZCUZQQHM-XTZNXHDOSA-N 396.256 3.351 30 1 GGEF COc1ccc(CCN)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878717 QSEKFGLAIWFSOE-UHFFFAOYSA-N 391.298 3.214 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2nnco2)c1 587888673 PIJYUGIAFAHIPR-UHFFFAOYSA-N 387.226 3.149 30 1 GGEF COC(=O)c1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587897075 UYQIJFKZIKHOAB-UHFFFAOYSA-N 397.283 3.134 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@H](OC(=O)C(C)C)[C@H]12 2356648840 QZMGWKYDRYCVCR-NAIAOIPJSA-N 376.449 3.104 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356425361 KOMWQYMOXRULMO-OXMIBSBGSA-N 396.480 3.173 30 1 GGEF CNC(=O)CCc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72176649 BLEHNFZQZWEAPG-UHFFFAOYSA-N 394.438 3.159 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95896179 CDRIBYHMJPWMGG-BHDDXSALSA-N 394.496 3.295 30 1 GGEF C=C1C(=O)O[C@@H]2C(=O)[C@@H](C)CCC[C@](C)(OC(C)=O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12 238754336 DIHRMBHCZSHQKA-NJPGEKBZSA-N 390.476 3.289 30 1 GGEF CCCCCCCCCCCCCCCCN(C)C[C@@H](O)[C@@H](O)[C@H](O)CO 653773254 NFTPFWUNDNDGQC-YPAWHYETSA-N 389.621 3.475 30 1 GGEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881300 STDQVWADVUDDSD-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF CCOC(=O)c1cnn(-c2ccc(C#Cc3cc(Cl)ccc3OC)cn2)c1N 587908503 YOQJWKTTZWUJKP-UHFFFAOYSA-N 396.834 3.088 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587883142 YINGOCBHHBKNQC-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF COc1cncc(OC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879538 SSPVVXIBJLHOBF-UHFFFAOYSA-N 379.243 3.116 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn(CC(F)(F)F)n1 587892165 ANIKFBVUTSJRLJ-UHFFFAOYSA-N 390.192 3.463 30 1 GGEF CC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C)c1O 1772628325 BJFCUPZGDUWSBC-CYBMUJFWSA-N 377.466 3.066 30 1 GGEF NS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 13798571 VIOYTEZUBLWNPQ-UHFFFAOYSA-N 382.529 3.030 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)o2)C1 1857561299 DGTVHUWIGRRKMP-LHMJKJCTSA-N 399.344 3.091 30 1 GGEF COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC3CC3)cc2)c1C#N 1857760853 GLWZVORVJIMWTB-UHFFFAOYSA-N 394.456 3.128 30 1 GGEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@@H](O)CCO)C1 2356364820 ZNEISZSMEQFCHD-CGGLSLMWSA-N 389.580 3.307 30 1 GGEF N/C(=N/C(=O)c1cc(Cl)c([N+](=O)[O-])cc1N)NCc1cccc2ccccc12 27094078 FNCFUXYBZPCDKT-UHFFFAOYSA-N 397.822 3.228 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(O[C@H]3CCN(C)C3)cc2)cc1 113413717 VHPBIALUXOSINK-KOSHJBKYSA-N 376.500 3.236 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3C[C@H]4CCC[C@@H]4C3)n2)cc1 113409562 YXQRQKFILNNGPO-MTNREXPMSA-N 388.515 3.180 30 1 GGEF C[C@H]1CC/C(=N\Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 40632434 YXGDFQQKNOXXIB-CCLVPQBZSA-N 381.219 3.419 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCOCC1 95668539 NSGKBVMQVRWKBX-VSKRKVRLSA-N 394.446 3.098 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 587901326 ZFNMZAQXMWSNBJ-UHFFFAOYSA-N 376.708 3.263 30 1 GGEF CS(=O)(=O)Nc1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 586951343 XCXOJDKVMYKGBL-UHFFFAOYSA-N 391.250 3.236 30 1 GGEF C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C\[C@@H](C)C1 169305963 LCMZUWGOWDQRBC-GERZOYMSSA-N 378.509 3.363 30 1 GGEF CCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 1857618948 VPXAKTJKYGZNJU-YZSQISJMSA-N 376.508 3.385 30 1 GGEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050041 HFJAVCPWJSWAEM-WMZOPIPTSA-N 398.806 3.370 30 1 GGEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@H]4OCC 2356803406 XBJXAQOLFVUVAI-YGFCNAKASA-N 378.509 3.449 30 1 GGEF C/C=C(\C)C(=O)NC[C@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 40943607 JVXRZQHXFSTRRG-BUDAPSDHSA-N 387.439 3.460 30 1 GGEF in-vitro COc1ccc(OC)c(N[C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 45315083 GLAGCVLUFNSSLD-OAQYLSRUSA-N 379.412 3.470 30 1 GGEF CC1(C)CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 220830516 BXFGDWVBWBYTHB-NYUBLWNDSA-N 398.526 3.143 30 1 GGEF C[C@H]1CN(c2ccc(N3CCNC[C@H]3C)cc2C#N)CCN1Cc1ccccc1 199270206 DZTVXDZTQCYDKK-UXHICEINSA-N 389.547 3.067 30 3 GGEF Cc1cccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1 96272700 YRZDYPYFBBTIEL-UHFFFAOYSA-N 386.477 3.397 30 1 GGEF CCCCCCC[C@H]1C(=O)C(=O)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447602 TUNKUIUXMUUSBG-NXHTTZLHSA-N 398.455 3.269 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NC(=O)CO2 587885086 XUEXBTABAFFNJV-UHFFFAOYSA-N 389.238 3.035 30 1 GGEF CC[C@H](C)[C@H](C[C@H](S)[C@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 29549658 IHTWVOPNLZPQFP-ACOUUOOQSA-N 394.581 3.302 30 1 GGEF COc1cccc(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879449 DPIQOMAEBXHGSB-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF Cc1cnc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1 204897574 NMEVNMKFJKRALT-WMZHIEFXSA-N 399.454 3.336 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)/C=C/C=C(\C)CO)C1=O 15221969 KRJVRTQHLJDFAL-SDMIDDMJSA-N 384.428 3.225 30 1 GGEF in-vitro COc1ccc(C(=O)c2c(C#N)n(CCN3CCOCC3)c3ccccc23)cc1 26834432 ZRLSKEQDZMHSMH-UHFFFAOYSA-N 389.455 3.085 30 1 GGEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 95543855 XFJRIMVZWXYRHY-AZZGVMCLSA-N 385.416 3.413 30 1 GGEF O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(OC(F)(F)F)cc1 103179038 RGEYMJQTYUJKOU-UHFFFAOYSA-N 398.341 3.367 30 1 GGEF CCN(CC)C(=O)c1cccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)c1 148681251 HITSXFZCQCJNJN-UHFFFAOYSA-N 385.471 3.311 30 1 GGEF COc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877323 DQDSUMLIIVFBLD-UHFFFAOYSA-N 389.238 3.290 30 1 GGEF CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2(F)F 1857543055 IVTOLEAPNXTWSM-GFCCVEGCSA-N 383.347 3.422 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccco1 66124359 PQUKXIUPQZYEJG-OALUTQOASA-N 379.412 3.362 30 1 GGEF O=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C(F)(F)F)c1)C2)NO 72176366 RIORLCFMTGYKNP-FNORWQNLSA-N 376.334 3.380 30 1 GGEF Cc1ccc(/C(=N/O)N(C)C2CCN(C)CC2)c(OCc2cccc(F)c2)n1 72183291 UWVSDERRBOWQGT-GFMRDNFCSA-N 386.471 3.270 30 1 GGEF COc1ccc(C(=O)C2=CCCc3c2cc(OC)c(OC)c3OC)c(O)c1O 40861939 SAIDQVCZXHCIGW-UHFFFAOYSA-N 386.400 3.345 30 1 GGEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1nccn1C 40877649 XFKXDPVEFYHYKA-LJQANCHMSA-N 380.448 3.289 30 1 GGEF N#Cc1cc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)ccc1F 43020483 HGYQVRAMBVYKQO-UHFFFAOYSA-N 384.377 3.214 30 1 GGEF N#C[C@H]1C[C@@](O)(C2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221210803 YEFJIQZFKRWDOQ-GIJMVEMTSA-N 399.882 3.385 30 1 GGEF C[C@@H]1C[C@H]2S[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 96903758 XWJDXDGGORWTHF-GTMNPGAYSA-N 380.849 3.408 30 1 GGEF CCCn1ncc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890056 MVCQWISIYYACQG-UHFFFAOYSA-N 395.246 3.219 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]c(C(=O)O)cc1Cl 587890544 LRMWRGOMWWPNOL-UHFFFAOYSA-N 385.634 3.384 30 1 GGEF O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)NO 13604343 GZXWGEYOOXXBCB-NYYWCZLTSA-N 392.436 3.054 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O 101673344 AZZOZCBKBCEJEZ-IUXPMGMMSA-N 385.322 3.037 30 1 GGEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ncccn2)CC1 2356318404 NORRWAIKVCXRDR-UFYCRDLUSA-N 381.524 3.284 30 1 GGEF CN(C)c1ccc(/C=N/NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1 29043214 BIVJPNJFQCIYJN-PXLXIMEGSA-N 396.516 3.284 30 1 GGEF COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(OC)cc1)C2=O 28520546 WKOXTWHIEVBTPV-UHFFFAOYSA-N 377.805 3.485 30 1 GGEF CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473168849 LOFSKKXVEAIYRR-YVEFUNNKSA-N 396.896 3.205 30 1 GGEF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@H]3CC[C@@H]12 26002607 KBDBECGVTNGPEN-BYKUIFLTSA-N 385.548 3.133 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@H]12 2356661739 NGWQDKKTVTWATK-HCXYKTFWSA-N 390.432 3.076 30 1 GGEF C=C(C)[C@]1(O)C[C@@H]2[C@](C)(CC[C@H](OC(=O)C(C)=CC)[C@]2(C)OC(C)=O)CC1=O 2356743055 XORCRDBQZLFCPU-IXXBJLTKSA-N 392.492 3.273 30 1 GGEF C=CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1[C@@](C)(COC=O)CCC[C@@]12C 85995693 JOEMQXOYZPPVQP-NHCUHLMSSA-N 388.416 3.161 30 1 GGEF COc1ccc(/C=C2\Cc3cc(OC)c(OC)c(OC)c3C2=O)cc1[N+](=O)[O-] 653808117 OANPKVJTGFNOBX-NTUHNPAUSA-N 385.372 3.452 30 1 GGEF CN(Cc1nc2cc(Cl)c(F)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929729 ZLZTXYPVZKNVNY-UHFFFAOYSA-N 378.816 3.048 30 1 GGEF COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1 13520756 ZBIYSEFCPUXCRC-NRFANRHFSA-N 399.468 3.129 30 1 GGEF C=C(C)C[C@]1(O)C(=O)N(Cc2cn(-c3cccnc3)nn2)c2cccc(Cl)c21 205213788 WHJKMLYQMMFAJT-HXUWFJFHSA-N 395.850 3.016 30 3 GGEF Nc1nc(C#CCOc2ccc(F)c(Cl)c2)cn2nc(-c3ccco3)nc12 34525077 FXUCHISRXZKSAL-UHFFFAOYSA-N 383.770 3.190 30 1 GGEF COCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890120 QHHRRDSPHLZEOO-UHFFFAOYSA-N 393.270 3.124 30 1 GGEF COc1cc2c(cc1OC(=O)c1ccccc1)CN1CC[C@@]23C=CC(=O)C[C@H]13 1772617801 UCOVKNCOEHIVOB-GMAHTHKFSA-N 375.424 3.269 30 1 GGEF CCOC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@H]1c1ccc(C#N)cc1 13125893 ASQFKZOIBQVSCC-FQEVSTJZSA-N 375.428 3.362 30 3 GGEF Cc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 73281015 LWVXVGBYQXXVPH-UHFFFAOYSA-N 397.435 3.232 30 1 GGEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CO 43307888 YCQFEQCXDVEQBK-PMACEKPBSA-N 397.604 3.114 30 1 GGEF O=C(C[n+]1cccc(-c2ccc(Br)cc2)n1)c1ccc(O)c(O)c1 40940396 CILXHTMLZDEIEK-UHFFFAOYSA-O 386.225 3.093 30 1 GGEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)NC(C)C)[C@H]2C#N)cc1 95897955 OGDXBQMLTIYFLZ-QKNQBKEWSA-N 379.460 3.132 30 1 GGEF O=C1Oc2ccccc2[C@]2(c3ccsc3CCN2Cc2ccco2)[C@@H]1[N+](=O)[O-] 962714106 QOJLWNMBIVXMQM-QUCCMNQESA-N 396.424 3.207 30 1 GGEF O=C1c2c(O)cccc2Cc2ccc([C@@H](Cc3ccccc3)C(=O)NO)c(O)c21 13606209 MNJDGHLVULNYSC-QGZVFWFLSA-N 389.407 3.065 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)/C=C/C=C\[C@H]1O[C@@H]1C[C@@H](C)OC2=O 14685009 IXYWHKVYGVAWAE-FYSXIRJSSA-N 392.835 3.298 30 1 GGEF C#CCN(C(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1)C1CCCCC1 15075777 KVXFGZUHUDMORU-LJQANCHMSA-N 384.495 3.401 30 3 GGEF CCN1C(=CC=C2C=CC(=O)C=C2)N(C(C)C)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857536283 SARALGFBBJJCJX-FCHUYYIVSA-N 388.467 3.312 30 1 GGEF CCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)ccc1OCCO 36023260 IUANHSPUTHGLKT-YADHBBJMSA-N 397.471 3.371 30 1 GGEF COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c2ccc2ccccc32)cc1 40914842 DJPUECOLSXMNJH-UHFFFAOYSA-N 376.441 3.491 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)c1cccnc1 95797036 QXQWJCUCIXQIDE-FSSWDIPSSA-N 387.414 3.380 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C\C(O)=C1/C(=O)CNC1=O)[C@H]2C 238736894 WWRZQUIPJGHZFD-BKRQLXLZSA-N 387.476 3.122 30 1 GGEF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587229854 COPVUHRPNPLSIU-QWHCGFSZSA-N 394.397 3.490 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1CO 587892866 FULJFOMXGBCAHO-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF COc1c(C(=O)O)csc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895046 ABTWSNCUINURLR-UHFFFAOYSA-N 398.267 3.472 30 1 GGEF COC(=O)c1ccn(Cn2nc(C)c(C#Cc3cc(Cl)ccc3OC)c2C)n1 587903055 VSKNFONYMAMTOF-UHFFFAOYSA-N 398.850 3.051 30 1 GGEF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)Cc1ccccc1 3821418 VUVGGMKIMHUWTJ-APWZRJJASA-N 382.485 3.069 30 1 GGEF O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1)NO 100895758 VKEBHJZREIEUDJ-FPYGCLRLSA-N 387.244 3.313 30 1 GGEF N#Cc1ccccc1/C=C/c1c(N2CCN(CC3CCCCC3)CC2)c(=O)c1=O 49775980 KSWHJMMTIWWPIR-ZHACJKMWSA-N 389.499 3.027 30 1 GGEF CCCCCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5 473113012 HFHLHNZEUNWCNQ-MKWLTTDUSA-N 385.504 3.086 30 1 GGEF O=C(O)CNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882271 RZQTXKHMAGAHHF-UHFFFAOYSA-N 391.254 3.200 30 1 GGEF Cc1cc2c(c(=O)n1Cc1cccnc1)[C@@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169691480 IKKGARBTWVRJTL-RBUKOAKNSA-N 384.439 3.436 30 1 GGEF CC[C@@H]1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2 1857569811 RRQDXVLCGBXZKN-KRWDZBQOSA-N 380.473 3.374 30 1 GGEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3)cc2)cn1 140076182 LMMAPTDIUNWTHF-UHFFFAOYSA-N 390.422 3.464 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(CO)oc2c1 587885838 UPBGLJKAYUNUHD-UHFFFAOYSA-N 389.238 3.337 30 1 GGEF C[C@]1(c2cnc(C#N)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333237 BQTFWAJQGHBGGJ-PZJWPPBQSA-N 375.359 3.467 30 1 GGEF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OCCCC#N 963529759 XKOUQXMOGGHKFB-KKSFZXQISA-N 396.443 3.080 30 1 GGEF NN/C(=N\S(=O)(=O)c1cc2ccccc2s1)Nc1ccc(Cl)cc1 1656673 BDJULBXPMRSJFI-UHFFFAOYSA-N 380.882 3.175 30 1 GGEF COc1cc(C(=O)ONC(=N)Cc2c[nH]c3ccccc23)cc(OC)c1OC 1857571874 IJRQMVFUWPTZJD-UHFFFAOYSA-N 383.404 3.075 30 1 GGEF CC(C)C[C@H](C(=O)NCC#N)c1ccc(NC(=O)NCc2cccnc2)cc1 59701763 LAFFFWJJJANYSC-IBGZPJMESA-N 379.464 3.173 30 1 GGEF C[C@@]1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2C#N)CC(C(F)(F)F)=NN1 28710480 GTWZPMGSBUYYMA-ZDUSSCGKSA-N 389.259 3.058 30 1 GGEF N#C[C@@H]1CCN(CC2CCC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220673690 PAPHXMGLWDVJCP-HNAYVOBHSA-N 396.470 3.051 30 1 GGEF N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1 95920756 GVDYBVYAFKPQRT-UHFFFAOYSA-N 387.374 3.289 30 1 GGEF in-vitro COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(/C=N/O)nn12 96933401 DYIJDJQBOLVHHO-PTXOJBNSSA-N 380.191 3.105 30 1 GGEF COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCC(=O)NO 653695797 KTLDGKWOHIKCNF-UHFFFAOYSA-N 386.383 3.186 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(CS(=O)(=O)[C@@H](C)C(=O)O)c1 587917882 UYONKYFXQSWDPV-ZDUSSCGKSA-N 392.860 3.136 30 1 GGEF Cn1cnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888430 HRBRYQJQSQLBLY-UHFFFAOYSA-N 397.265 3.462 30 1 GGEF O=C(O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 5809753 DLGHSYFVUXHNFI-IWGRKNQJSA-N 375.424 3.430 30 1 GGEF CN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1 13643223 WTQRLVNDANHFDI-UHFFFAOYSA-N 386.843 3.119 30 1 GGEF CCCCC[C@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(OC)C2=O 28369738 FRXKOACBPBYNTE-WAVCKPEOSA-N 388.460 3.309 30 1 GGEF COc1ccc([C@]2(c3ccc(F)cc3)N=C(c3cc(C#N)ccn3)N[C@H]2C)cn1 40979932 BARLPLQJPYXWNJ-FPTDNZKUSA-N 387.418 3.178 30 1 GGEF O=c1c2ccccc2nc2n1N[C@H](c1ccccc1)N(/N=C/c1ccccc1)C2 49802937 PFISUMPKFQPXPQ-NMWDDECMSA-N 381.439 3.489 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC(C)C)C[C@@H]23)cc1 95873512 PGRCEALDLIVZEQ-ZRBLBEILSA-N 397.563 3.037 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OC[C@H]2O 587884905 UNIDWBVUSYSXNZ-QGZVFWFLSA-N 376.239 3.130 30 1 GGEF COCc1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889981 IVQXBPSRBCQILP-UHFFFAOYSA-N 393.270 3.254 30 1 GGEF NC(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893267 OXZJIFJDINLWGR-UHFFFAOYSA-N 397.208 3.081 30 1 GGEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(C#Cc3ccccc3)s2)C1 1857570564 PWHGUHIZWWRRTG-LUJYGJGBSA-N 382.485 3.295 30 1 GGEF N[C@H]1C[C@@H](N2CCC(F)(F)C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F 1911580102 GVZIPURYHIWHSI-DGAVXFQQSA-N 386.311 3.394 30 1 GGEF NC1=N[C@@](c2cc(NCC#Cc3ccccc3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226108726 GYJKAKNMSJQHRK-YRISNDGFSA-N 385.389 3.483 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1 95896151 FUCQZHVZFGOCPU-XPWALMASSA-N 388.442 3.204 30 1 GGEF N#Cc1cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2cc1C#N 587260367 WJXGWDNFYOBHFJ-KRWDZBQOSA-N 388.431 3.013 30 1 GGEF COC(=O)c1ccc(C)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889957 HTKOTFOKAQCUHX-UHFFFAOYSA-N 391.254 3.194 30 1 GGEF CN(C)/C=C1/C(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332223 CTLOJFAROMZKCJ-IQRPKDPHSA-N 381.403 3.437 30 1 GGEF N[C@H](CCO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883365 IKTMXCXZZOUKJA-LJQANCHMSA-N 391.298 3.086 30 1 GGEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccc(O)cc4cc3c(=O)c3cc(O)cc2c31 1772574775 VEXWZVHETRARJO-PKTZIBPZSA-N 385.423 3.434 30 1 GGEF C=C(C)C=Cc1ccc2c(c1O)[C@@](O)(c1ccc(OC)cc1)[C@@H](OC)C(=O)N2 2356420149 QBZBACCGHXCJIP-UNMCSNQZSA-N 381.428 3.193 30 1 GGEF COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Nc3ccccc3)nc21 4238828 FXWMOOWIXOCNQV-UHFFFAOYSA-N 398.426 3.115 30 1 GGEF C[C@](CCc1ccc(Sc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 112928476 CWUXMNDZRICHTN-SFHVURJKSA-N 379.503 3.079 30 1 GGEF C[C@@H]1CCC(=NNc2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 253636611 SXTMSPOKHOCRMA-MRVPVSSYSA-N 381.219 3.419 30 1 GGEF CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2c(F)cc(F)cc2F)cc1 653791264 AXCHTCYWQHQVEJ-INIZCTEOSA-N 380.366 3.480 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(=O)n(CC2CC2)c1 587891223 UERTYEXEOZJYTB-UHFFFAOYSA-N 389.282 3.276 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCCO2 587888376 LSAXSHIPKNCPTE-UHFFFAOYSA-N 376.239 3.475 30 1 GGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(C#N)ccc12 587789252 ARCFWDFWTGNWIN-NIVTXAMTSA-N 386.224 3.190 30 1 GGEF N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1 3955860 PWKOZRGAKTZCHK-UHFFFAOYSA-N 392.434 3.467 30 1 GGEF CCN(C)c1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccccc2F)n1 82217104 YTDIHYCPRGGXND-UHFFFAOYSA-N 380.427 3.008 30 1 GGEF O=C1C=C[C@]2(C=C1Cl)OC[C@@H](c1cccc(I)c1)O2 96916801 BXDYYRNLOHCNLY-KBPBESRZSA-N 388.588 3.337 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896072 OSHHDPKESHRUEH-DNVJHFABSA-N 388.442 3.204 30 1 GGEF C=CCN(CC=C)CC(=O)N1N=C(C)C[C@@H]1c1cc(Br)ccc1O 653726503 DHSSVAVFBXKHEM-MRXNPFEDSA-N 392.297 3.478 30 1 GGEF CS(=O)(=O)c1ccc2[nH]c(-c3cncc(Br)c3)c(C#N)c2c1 587649286 OZLMWRSIQGFVNH-UHFFFAOYSA-N 376.235 3.268 30 1 GGEF CN(C)S(=O)(=O)c1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902681 GHYMPWBHPZTBQE-UHFFFAOYSA-N 391.452 3.473 30 1 GGEF O=Cc1c[nH]c2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888016 ASKASMPFTHEZNH-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 19904162 KSKPDSZJMQNRRQ-QGZVFWFLSA-N 385.803 3.393 30 1 GGEF CC(=O)OC[C@]12[C@@H](CC[C@H]3O[C@]31C)[C@@](C)(CC(=O)c1ccoc1)[C@@H](C)C[C@H]2O 2356420995 VBEPKLODQJEUBJ-PMBRNAONSA-N 390.476 3.376 30 1 GGEF C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1OC(C)=O)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C 2356379562 ZCLWBGXLYWCXHJ-ZLPDOMBGSA-N 386.444 3.358 30 1 GGEF COc1ccc(CCn2nnnc2CCCC[C@@H](S)CCS)cc1OC 28823709 JAWCTLXKGLOOPG-OAHLLOKOSA-N 396.582 3.264 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C 2356464516 MNVRAOVFMUQPHL-LSPRKTFTSA-N 390.476 3.455 30 1 GGEF C/C(=N/NC(=S)Nc1cccc(I)c1)c1ccccn1 84653573 NOHGJWJQBAAVFP-ZDLGFXPLSA-N 396.257 3.397 30 1 GGEF C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@@H]23)[C@@](C)(O)CC[C@H]1O 238769420 JFAUVIHJDLKYTJ-KGIOUCCPSA-N 380.525 3.226 30 1 GGEF N#Cc1ccc(Nc2nccc(OCC(=O)Nc3ccc(C#N)cc3F)n2)cc1 299863750 PWQFOQWOFLSCOL-UHFFFAOYSA-N 388.362 3.120 30 1 GGEF CCn1cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587761705 CKDVYVRALIAOKP-GTNSWQLSSA-N 377.261 3.496 30 1 GGEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc(N)cc4N3C2=S)cc1C(F)(F)F 1772630681 KUNUSGVTEMSDJB-HNNXBMFYSA-N 388.374 3.222 30 1 GGEF Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1 13470929 HPOGZLUVMBHGQK-KRWDZBQOSA-N 390.270 3.283 30 1 GGEF CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1 13473132 ZCUPJNMFZQFHTK-YVLHZVERSA-N 396.399 3.431 30 1 GGEF COc1ccc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 5130686 NYJMSXTUSXMZOS-UHFFFAOYSA-N 377.425 3.292 30 1 GGEF CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)nc2)cc1 36476255 JEXOVZLUEKJTBU-UHFFFAOYSA-N 375.432 3.159 30 1 GGEF CC(C)(C)c1ccc(C(=O)N[C@H](Cc2c(F)cccc2F)C(=O)NCC#N)cc1 82065311 PZSWAAAHOUBUBU-LJQANCHMSA-N 399.441 3.243 30 1 GGEF CC[C@@H](C(=O)O)N1Cc2sc(C#CCC3CCCCC3)cc2S1(=O)=O 95601750 ZINLDZKMVPOLIJ-HNNXBMFYSA-N 381.519 3.438 30 1 GGEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889684 SWPAKMVVGSJXRX-UHFFFAOYSA-N 376.243 3.057 30 1 GGEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(C=O)cc2)nn1 1857651232 BGFNJRDOHOBGAT-ONEGZZNKSA-N 377.400 3.270 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)CCC[C@@](C)(O)C=CC[C@@]3(C)O[C@H]3C[C@H]12 2356511520 CGVZYHBETIKAGN-WPMGLJLWSA-N 392.492 3.081 30 1 GGEF N#Cc1ccccc1CONC(=O)c1cc(Br)c(Br)[nH]1 71341441 UATAKSZQFLCOOO-UHFFFAOYSA-N 399.042 3.273 30 1 GGEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O 238782414 AFCITBAGIYUEPK-YIBSWQHHSA-N 396.480 3.431 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(N)=O)c1 587882455 AQVYOXDUBCZAOK-UHFFFAOYSA-N 375.255 3.111 30 1 GGEF COc1ccc(Cl)cc1C#CCc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] 587918043 YQMVXUIXQIWTMK-UHFFFAOYSA-N 379.821 3.255 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](CO)N(C(=O)NC(C)C)[C@H]2C#N)cc1 95871779 JSSFTQYCWBISEN-HBMCJLEFSA-N 379.460 3.132 30 1 GGEF CCNC(=O)Nc1cccc(-c2cnc3cc(C#Cc4cncn4C)ccn23)c1 150335733 XDINCDPCSFTXGX-UHFFFAOYSA-N 384.443 3.276 30 1 GGEF CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 103215698 XFVXTKSIZPZXFB-UHFFFAOYSA-N 399.414 3.173 30 1 GGEF N#CN/C(=N\CCCCCCOc1ccccc1[N+](=O)[O-])Nc1ccncc1 26830342 BFUODBVHKFEZLP-UHFFFAOYSA-N 382.424 3.468 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC[C@@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12 238746449 RRXAEZZJPPNOCX-UWTJHCRBSA-N 390.476 3.001 30 1 GGEF CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO 473168848 LOFSKKXVEAIYRR-SJKOYZFVSA-N 396.896 3.205 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587883084 VUHHPFMVYBQPOQ-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/OCCN)CC[C@]12O 13864721 SMNOMUNBNUEWQY-AUGSYOEUSA-N 392.584 3.472 30 1 GGEF Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C\c1ccco1 4459836 KNNPARRQZHDDDF-FMCGGJTJSA-N 388.431 3.314 30 1 GGEF COc1cc(-c2cc(-c3ccc(N)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC 814511 LTANNCLYGFVVLR-UHFFFAOYSA-N 377.400 3.189 30 3 GGEF CC(C)=CC(=O)[C@H](CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13 103195077 NTXMWMRNTPFFJO-GOSISDBHSA-N 399.450 3.303 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(O[C@@H]3CCN(C)C3)cc2)cc1 113413712 VHPBIALUXOSINK-HOYKHHGWSA-N 376.500 3.236 30 1 GGEF CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C#N)cc1C 45253340 MZNVBHCNVQCRMG-UHFFFAOYSA-N 378.480 3.475 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587731043 HFPFVXFVLGSLGT-YOIRWDDOSA-N 383.261 3.431 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=N)[nH]c2cccnc12 587880141 DZEWIXMDMXQWIE-UHFFFAOYSA-N 399.281 3.368 30 1 GGEF Cn1c(O)cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21 587887836 BDPIBXWIPHFNDU-UHFFFAOYSA-N 388.254 3.296 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2cccnc2)c1 587885493 KYWBYEIJLPOEQM-UHFFFAOYSA-N 399.281 3.344 30 1 GGEF C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1 13656554 GAWAPLQXTMGGJW-MGPUTAFESA-N 385.485 3.154 30 3 GGEF COC(=O)CCCC#CC#C[C@H](O)CCCC=CC#CC=CBr 2356386270 BFSOELHRHKBEDS-GOSISDBHSA-N 377.278 3.336 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(C#N)c31)[C@@H]1CC[C@@H](C2)N1 100633082 RHVNCMJYFRGNIB-KSSFIOAISA-N 377.469 3.232 30 1 GGEF O=C(/C=C/c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1)NO 35050405 JRJLZVJTNSSTDP-ZHACJKMWSA-N 379.441 3.248 30 1 GGEF COc1ccc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1 43200544 RVOHPYXQEZNVMH-UHFFFAOYSA-N 386.459 3.235 30 1 GGEF CNC(=O)c1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2)ccc1Cl 205551847 WAHCEBORWAMZFO-UHFFFAOYSA-N 376.847 3.447 30 1 GGEF COc1ccccc1N/C(N)=N/c1nc(-c2ccc(CNC(C)=O)o2)cs1 26737102 SDLKNMNZMKWPRF-UHFFFAOYSA-N 385.449 3.106 30 1 GGEF O=C(O)COc1ccc2c(c1)CC[C@H]1[C@@H]2C[C@@H](O)[C@@H]1C#C[C@@H](O)C1CCCCC1 27861294 DSGWXLBXYIRPKG-GNJRFXKQSA-N 398.499 3.121 30 1 GGEF N#Cc1cccnc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1 96283275 UZCTURIYHIJMQE-INJWLFRUSA-N 376.504 3.064 30 1 GGEF NC(N)=NC(=O)N1CCc2c(Cl)ccc(-c3c(F)cc(F)cc3F)c2C1 203410414 TZUZGBXEYMIXLQ-UHFFFAOYSA-N 382.773 3.176 30 1 GGEF COc1cc(Br)c([C@@H](N)c2nc3ccc(C#N)cc3[nH]2)cc1OC 586975013 IRNOGINNTMGEQQ-MRXNPFEDSA-N 387.237 3.262 30 1 GGEF Cc1nccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587088782 CBEFRCWZDBRXTM-UHFFFAOYSA-N 377.191 3.349 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356574179 PSKVGMBQJICKNV-GOYZHWMFSA-N 388.460 3.414 30 1 GGEF CCN(CC)C1=CC(=O)/C(=C/NN2CCN(Cc3ccc(C)cc3C)CC2)C=C1 13130348 ORZYMHZNJHWQCC-HEHNFIMWSA-N 394.563 3.174 30 3 GGEF CCCC=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@@]3(C)[C@@]1(C)[C@]21CO1 2356473628 LLGZYQNOOOCMRJ-VTYKREPGSA-N 386.488 3.491 30 1 GGEF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC3=CC(=O)CC3)c2cn1)c1ccccc1 210720489 WXWAYBQPKPIVSH-GFCCVEGCSA-N 376.420 3.499 30 1 GGEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)Cc1cccnc1 95668060 GHYPYEGRPYMMTG-AKFKNWHVSA-N 383.451 3.170 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1 95897881 SBKQYWOTNLCGOO-BDTNDASRSA-N 387.414 3.380 30 1 GGEF C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)C1CCCCC1 653782518 SWVNMEYCBQBDQJ-JFNKQFOPSA-N 398.488 3.128 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440446 ZSEBRFQZHCPWQB-RQVMVGKASA-N 398.459 3.352 30 1 GGEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587889224 WUYZZMOMYBXTLC-UHFFFAOYSA-N 379.243 3.209 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1O 587917115 BPLJOAXEKWDJLY-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF N#Cc1nc(Cl)cc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c12 586996659 IVNXTCYYGCPBIV-SNVBAGLBSA-N 376.645 3.488 30 1 GGEF C=C(C)[C@H]1CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O 169296508 HNEXRHIGEGXOGT-JXPMXAKPSA-N 380.525 3.442 30 1 GGEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc5c(cc4[C@@H]2C3=O)OCO5)O1 59729287 GMPWOFIFBQYNHH-XPGWFJOJSA-N 378.380 3.415 30 1 GGEF COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2C(C)=O)cc1OC 103203266 DUJXCUOVYCWLAK-UHFFFAOYSA-N 377.400 3.070 30 1 GGEF C=CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1[C@@](C)(C(=O)OC)CCC[C@]12C 2356511680 LYLWHZZEBDGTTP-SFTDATJTSA-N 388.416 3.161 30 1 GGEF N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221159843 ILPSWVDAKAKSED-SKDZVZGDSA-N 398.898 3.318 30 1 GGEF Cc1cc(O)c(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878246 TYVTXXCHRJKCJC-UHFFFAOYSA-N 392.238 3.416 30 1 GGEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 40949520 ZEAHEWHKQPPKQE-UHFFFAOYSA-N 381.697 3.197 30 1 GGEF COc1cc(OC[C@H]2CO2)ccc1/C=C/C(=O)c1ccc(OC[C@H]2CO2)cc1 66251717 YZYBEIZCXZYDRY-FETDAWAGSA-N 382.412 3.147 30 1 GGEF CC(C)C[C@H](NC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NCC#N 82065156 LJJZXSQVVCBYHC-FQEVSTJZSA-N 379.460 3.050 30 1 GGEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1 85544865 ZNEISZSMEQFCHD-LBHMLGFGSA-N 389.580 3.307 30 1 GGEF biogenic,in-vitro N#Cc1cccnc1C(=O)N[C@@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1 95592759 SFPHLFHZUAYDLI-DLBZAZTESA-N 382.851 3.078 30 1 GGEF CC(C)/N=c1\scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O 100437290 MBEFZCCYZPGYRA-BYKMTTGHSA-N 375.475 3.481 30 1 GGEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3ccc(O)cc3)[C@@H]2CC1 141171167 KJGCXABWIPKWFF-GJQZEBBNSA-N 385.504 3.360 30 1 GGEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccncc3)CC[C@H]2C)c1 169307313 UOMFWRLXBWVSGH-QUCCMNQESA-N 385.471 3.263 30 1 GGEF CCC=CC[C@@H]1C(=O)C=C[C@]1(O)CCCC[C@H](CCC(=O)OC)OC(C)=O 2356322297 OEOIZZLDMKHQHD-DBXWQHBBSA-N 380.481 3.274 30 1 GGEF CC(=O)OC[C@]1([C@@H]2C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@]34C)O2)O[C@H]1CO 2356336037 GWONDNYOBDCCGQ-BXVPAPGVSA-N 380.525 3.470 30 1 GGEF CC(C)C(=O)Oc1cc(CO)ccc1[C@]1(COC(=O)C=Cc2ccccc2)CO1 2356540821 AIUGIYMSXFPBFA-QHCPKHFHSA-N 396.439 3.222 30 1 GGEF C[C@H]1CN(c2ccc(N3CCNC[C@@H]3C)cc2C#N)CCN1Cc1ccccc1 199269408 DZTVXDZTQCYDKK-PMACEKPBSA-N 389.547 3.067 30 3 GGEF CC=C(C)[C@]1(OCC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32 2356581620 CYVHXUJNCFKTBE-CBOKZWGASA-N 388.460 3.224 30 1 GGEF C=C1[C@@H](CCC(C)=CCO)[C@@]2(C)CC(=O)C[C@@](C)(COC(C)=O)[C@H]2C[C@H]1O 2356618582 AHIPHYZNSMHQBT-CSEOROSGSA-N 378.509 3.197 30 1 GGEF C[C@@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O 26731569 UGIUMAONBACZQP-ZRVQQAKWSA-N 391.464 3.095 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1O 587880057 PCNYHQZZVYCRLB-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF N#Cc1ccc(-c2c[nH]ccc2=NS(=O)(=O)C(F)(F)F)c2ccccc12 1772652338 JLYGIFBRTUYCKB-UHFFFAOYSA-N 377.347 3.457 30 1 GGEF C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 13656408 LMFUITGIIYZKAL-IRLDBZIGSA-N 383.488 3.272 30 3 GGEF CCOC(=O)c1cc([C@@H]2CCN(C[C@H](C)CC)C2=S)c(C(=O)/C=C(/C)N)[nH]1 5543821 XGXCNPTUDNINHQ-HSWBZUAGSA-N 391.537 3.399 30 1 GGEF O/N=C(\NCCN1CCOCC1)c1ccc(Oc2ccc3ccccc3c2)nc1 72182182 DYXSMKGPXAPWPX-UHFFFAOYSA-N 392.459 3.085 30 1 GGEF COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1 143738616 CPBYAEZNUJSDLB-LJQANCHMSA-N 379.412 3.000 30 1 GGEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1ccncc1 168046527 NAAQODXOMDVQIN-UHFFFAOYSA-N 375.432 3.360 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-n2cccn2)c1 587888915 SGQMYIFRLNUGBS-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F 587895672 JIRGXDPUNRRXJC-UHFFFAOYSA-N 379.218 3.441 30 1 GGEF CCNC(=O)O[C@@H]1C=C[C@@H](C#Cc2ccc(C(C)(C)C)cc2)O[C@@H]1COC(C)=O 199721070 AQRFVGIVPGVWMA-NJDAHSKKSA-N 399.487 3.337 30 3 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@H](C(=O)OC)[C@@]1(C)CC[C@H]2O1 2356396024 ZACPWGHMKVROGF-NAWYPXDHSA-N 392.492 3.323 30 1 GGEF Nc1ncnc(C#Cc2cncc(N3CCOCC3)c2)c1-c1ccc(Cl)cc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c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890518 KVNVFBLTOHSGPI-UHFFFAOYSA-N 375.211 3.393 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587760359 XUYXFEAXQCMTGI-QGHHPUGFSA-N 377.261 3.322 30 1 GGEF C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12 13326345 JBDONQKFZUGHPT-JRFMYVTQSA-N 386.444 3.046 30 1 GGEF Cc1cc(F)ccc1-c1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1 169708135 PZAFAJVLJUQIRZ-IBGZPJMESA-N 379.453 3.042 30 1 GGEF Cc1nnc2n1-c1sc(C#CCN(C)C)c(Cc3ccccc3)c1COC2 1857534366 VCBRWTONEQRNQD-UHFFFAOYSA-N 378.501 3.171 30 1 GGEF C/C(=N\O)c1ccc(S(=O)(=O)c2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1 13743628 DCNWRROBJUQPBN-HDZGYNCQSA-N 396.490 3.172 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]12C 27554858 ZKZMDXUDDJYAIB-BSMDRJKDSA-N 378.509 3.434 30 1 GGEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(F)cc2C1 103201141 BSQUJCVECHQEDL-ATXWFHBDSA-N 395.434 3.454 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)[C@H](C)CC)C(=C)[C@@H]12 238776678 UOSPANIJYZDROZ-GBJJQACRSA-N 388.460 3.272 30 1 GGEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586947455 ZEWOEHZZWAVADL-KRWDZBQOSA-N 397.500 3.416 30 1 GGEF Cc1cnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587088814 COBMCOLCOFJSAL-UHFFFAOYSA-N 377.191 3.349 30 1 GGEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883861 BGDGFWIYHTUFIZ-UHFFFAOYSA-N 376.239 3.331 30 1 GGEF O=C(O)Cc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896568 OSEKIKGQWRLDGR-UHFFFAOYSA-N 382.268 3.392 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CC[C@H]2OC(C)=O 2356616234 SXSOYTHMKCYVOO-HNJSAKBSSA-N 392.492 3.225 30 1 GGEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=C[C@H](O)CC1=C(C)C(=O)[C@](C)(O)O1 2356714542 AQQYZHDRTDSOER-SNDIGXPUSA-N 378.509 3.421 30 1 GGEF C=CC[C@]12C(=O)C=C3OCO[C@]34C[C@@]41[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356773275 VJYIUEFLOIAKCV-HXINJVEPSA-N 382.412 3.320 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC[C@@H]3C)n2)cc1 113410674 CEHPEUIEXVWRRG-ROUUACIJSA-N 376.504 3.322 30 1 GGEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O 44417503 ZYSZQKWXLCILHD-KRJVNCKSSA-N 389.492 3.484 30 1 GGEF C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@]2(OC)CCCN2C1=O 141793955 RRSWIGIDOYZHAH-DAKPFUFHSA-N 379.460 3.067 30 1 GGEF C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F 253648884 XYDNPTJGIVWGBA-FNHRYEIFSA-N 378.484 3.005 30 1 GGEF CC(C)(C)OC(=O)NC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCC(=O)CC1 587234700 TXQWALDWLNOCCC-UHFFFAOYSA-N 379.420 3.169 30 1 GGEF CC(=O)Nc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897476 FPXFGNFLSWPMMK-UHFFFAOYSA-N 396.299 3.427 30 1 GGEF O=C(O)COCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 13738927 GQHSIAHKOHCABI-ATGHGOICSA-N 393.443 3.189 30 1 GGEF CCN1C(=O)N(c2ccccc2)[C@@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@@H]21 1857763424 FFXQRSNHHWEXKO-DPPDPFOYSA-N 391.500 3.490 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@@H]4C3)nc2)cc1 113409503 ZOQPVJFYMDXYGH-NLSFWIRASA-N 388.515 3.180 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1 95797470 ZKOUALMWYSDSRC-RJGXRXQPSA-N 399.450 3.250 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@@H]2OC(C)=O 257532438 RLFYIIYBXGSPOM-QAWKKPSYSA-N 392.492 3.432 30 1 GGEF endogenous,in-man Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)cc1C(=O)O 587878116 ZULQAHZZNXSHOX-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1F 587915982 YSDYXULGKPKJFF-UHFFFAOYSA-N 383.784 3.199 30 1 GGEF COC1=C(OC)[C@]2(C=C(C)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587806379 AEZJEEWJWWBDJY-MLCYQJTMSA-N 396.256 3.351 30 1 GGEF CCN(C)c1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(F)cc2)n1 82140093 CDRHUANBAUWFOR-UHFFFAOYSA-N 380.427 3.008 30 1 GGEF CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1 40764212 MZNGBOXGRZTNNC-HZPDHXFCSA-N 377.799 3.492 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@@](CO)(C[C@@H](O)c2ccoc2)[C@@H]1C 238730920 NGIPQJRSYHCOJC-VZPLLEKCSA-N 392.492 3.227 30 1 GGEF CCOC1=C(OCC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587800359 GBUWJJXGIKYLHE-VVVCHXIZSA-N 384.245 3.185 30 1 GGEF C=CC[C@]1(CNC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569644 GWDYYZBXDZQWKC-LAUBAEHRSA-N 383.400 3.415 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCC[C@@](C)(O)C=CC[C@@]3(C)O[C@H]3C[C@H]12 2356511516 CGVZYHBETIKAGN-RARKUIQUSA-N 392.492 3.081 30 1 GGEF C=CCN/C=C1/C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 118921116 QYINNANQSXNVGG-UBZHKDKPSA-N 383.488 3.422 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(O)CC[C@H]2OC(C)=O 138030418 SXSOYTHMKCYVOO-KNDSDOTKSA-N 392.492 3.225 30 1 GGEF COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])cc1 84739636 PBAZOSVJSMMARJ-KTKRTIGZSA-N 388.376 3.438 30 1 GGEF COCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1 82158873 YNEVDJIMIANKGE-UHFFFAOYSA-N 393.491 3.384 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccccn1 95798492 VGPMJAQMNIESMC-SONWIMMPSA-N 399.494 3.045 30 1 GGEF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)o1 586923837 XROQGWWFZLWFKN-UHFFFAOYSA-N 393.428 3.021 30 1 GGEF O=Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc12 587889646 RDWKTZZIGSBUAE-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF COc1cc(OC)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1 1772628486 ALVUSAXPVWNRAP-CYVLTUHYSA-N 394.294 3.052 30 1 GGEF CCN1C(=O)N(CC)[C@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccccc1OC 1857753192 ISEAYDRBLSFJMC-IUOHUUFNSA-N 387.509 3.158 30 1 GGEF CCCCCCCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356296074 KDOQFUDLUOOMEC-GOSISDBHSA-N 390.552 3.418 30 1 GGEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2cccc(OC(C)=O)c2)ccc1O 26572203 XAIKMTUGZGMKBQ-DNLSTQPZSA-N 396.395 3.165 30 1 GGEF CCCCCCCCNC(=O)Cn1cc(CCCCCc2c[nH]c(N)n2)nn1 64527598 YCDUUOAGYJASNS-UHFFFAOYSA-N 389.548 3.016 30 1 GGEF C=CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1[C@@]2(C)CCC[C@@]1(C)C(=O)OC 2356511675 LYLWHZZEBDGTTP-LEWJYISDSA-N 388.416 3.161 30 1 GGEF N#C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(c1ccccc1)c1ccccc1 49089617 YQHOGHSPZHZAFC-VQTJNVASSA-N 375.497 3.458 30 1 GGEF N#Cc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F 221916810 FTVPZFLARXLYEY-RYTRXMBJSA-N 388.446 3.056 30 1 GGEF OCC/N=C(\O)c1cccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)c1 82082796 NUTIWHJZBXBAOD-UHFFFAOYSA-N 390.418 3.423 30 1 GGEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34C[C@@H]3CCSC(N)=N4)c2)nc1 95592269 WTFJZOZDEFATIG-BUXKBTBVSA-N 381.436 3.011 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)c1ccccn1 95797537 XZUBKCIVHWMRBZ-FKBYEOEOSA-N 387.414 3.380 30 1 GGEF Cc1ccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1 96272697 ZERPFQFRVVOCFL-UHFFFAOYSA-N 386.477 3.397 30 1 GGEF CC(=NNC(=S)Nc1ccc(I)cc1)c1ccccn1 254077832 NRNNRLWHLIPYQW-UHFFFAOYSA-N 396.257 3.397 30 1 GGEF CCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@@H](c4ccccc4)N3N2)cc1 473128428 ZPGGIZYNNCLOFW-SFHVURJKSA-N 375.432 3.006 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732831 MWGQXVCEPLKQHR-SVKFGRERSA-N 383.261 3.431 30 1 GGEF Cc1nc(N)ccc1C#Cc1c(-c2ccc(S(C)(=O)=O)cc2)ccnc1C 202385633 XUDXTWYSTQRWQE-UHFFFAOYSA-N 377.469 3.146 30 1 GGEF CCOc1ccc(N/N=C(\C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1857770838 YFIBMPHGSVHQCU-XQNSMLJCSA-N 383.404 3.285 30 1 GGEF C[C@H]1C[C@@H](C)CN(CCN(CCNCC(C)(C)S)CC(C)(C)S)C1 28705879 LMQMLNOIZPXGBV-CALCHBBNSA-N 375.692 3.273 30 1 GGEF C=C(C)[C@H]1Oc2cc(OC)c(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O 2356537525 VNPPJKYMEPSMRI-UXHICEINSA-N 388.416 3.329 30 1 GGEF CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](O)[C@H]1C(C)=CC=C[C@@H](C)C=CCC(C)C 2356729060 DPOPAXHJZJBKAU-CDYWNXMYSA-N 376.493 3.138 30 1 GGEF CC(C)(C#N)c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21 218232482 IOWIUOGZVIQGPP-ZDUSSCGKSA-N 375.432 3.024 30 1 GGEF C#Cc1cccc2c1[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587793715 KPYQGIXIOQKFQP-OVWNDWIMSA-N 385.236 3.299 30 1 GGEF COc1cc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3o2)cc(OC)c1OC 28713210 NMHHZFLDXBTGRJ-FNORWQNLSA-N 397.383 3.208 30 1 GGEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1/C=C1/NC(=O)CNC1=O)OC(C)(C)C=C3 211878495 YIQGITGRXJJWJG-LFIBNONCSA-N 391.471 3.403 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255200735 BPUOQMDWUJDQGF-HJAATKQZSA-N 398.499 3.343 30 1 GGEF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@@H]12 2356420592 HVJNKDNXBZAINT-MYSKCLBBSA-N 390.520 3.028 30 1 GGEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(OC)cc1 103199192 JCAKZNJEGSWDPY-LQTLECTNSA-N 388.489 3.370 30 1 GGEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C[C@H](O)[C@@H]2C)[C@H]1C=O 2356599489 BPOAUUYTDMETDO-ZKZSPFNXSA-N 376.493 3.258 30 1 GGEF CCCCCCCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 43427438 HKQNNQLMYOSZDH-UHFFFAOYSA-N 383.558 3.080 30 1 GGEF CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)[C@H]1O 299853397 JYLZLLBMSMEHAN-RXVVDRJESA-N 390.443 3.049 30 1 GGEF N=c1[nH]c2cc(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587895492 HAIVUIDGBDBHOO-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF O=C(O)Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894347 GIIOXPGFVFNVPP-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF CC[C@@H](C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 28883890 VXUDPWOVHWIGEK-SNVBAGLBSA-N 387.383 3.344 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@@H]2CC=C(C)[C@@H](O)C2)C1=O 2356510961 SIVSBSFQPTVVGC-GZMJWEGSSA-N 398.455 3.447 30 1 GGEF COc1cc(/C=C\C2=CC(=O)/C(=C\c3cc(O)c(O)c(OC)c3)O2)ccc1O 238769200 BXNWFNIGVKOQSG-HDBHHNSQSA-N 382.368 3.358 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)/C=C\C=C/[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169361063 IXYWHKVYGVAWAE-KOTBGKLASA-N 392.835 3.298 30 1 GGEF COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)c([N+](=O)[O-])cc1OC 169688669 NCIFBBVLZLZGLJ-QGZVFWFLSA-N 398.395 3.444 30 1 GGEF CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2 169987174 XJECKSDPJANHEM-UHFFFAOYSA-N 395.535 3.324 30 1 GGEF O=C1C[C@@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc12 101224200 AGDDARIVSOORRX-QGZVFWFLSA-N 395.436 3.078 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2CC[C@H](C)C[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O 2356332734 JKLSVNLLSFWULH-UQGPBFJFSA-N 387.520 3.411 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@@H]2CC[C@@H]3O[C@]3(C)[C@]21C 2356673047 GJIDPWBARSOWCZ-FFMLXUOHSA-N 376.449 3.058 30 1 GGEF C[C@H]1CNCCN1c1ccc(N2CCN(Cc3ccccc3)[C@H](C)C2)c(C#N)c1 199269487 DZTVXDZTQCYDKK-VQTJNVASSA-N 389.547 3.067 30 3 GGEF N#Cc1ccc(C[n+]2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1 473154596 IYLPBXLMUQSHBX-UHFFFAOYSA-O 381.459 3.348 30 1 GGEF COc1cc(C=O)c(O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878047 MXBSYNOGARCKKH-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)nccn12 587890644 PREXJQFNVRBDNI-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF C[C@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 28821086 GGBBMNCXWGYSRP-CYBMUJFWSA-N 388.275 3.318 30 1 GGEF COc1ccc(/N=C2\C(=O)Nc3ccc(I)cc32)cc1 45284648 ZXCQZLJRRBCMMV-UHFFFAOYSA-N 378.169 3.373 30 1 GGEF CC(=O)OC[C@@]1(O)OC[C@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@@H]13 253635435 QFXMMLCXOVKRRP-JLIHBVADSA-N 388.504 3.397 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(N3CCN(C)CC3)cc1)O2 587401742 WSQPFGSWJSWGKY-HSZRJFAPSA-N 390.487 3.103 30 1 GGEF CC(=CCC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CCC=C(C)C(=O)O 2356395004 JWYZXXJKVUAVGS-MMOPVJDHSA-N 378.465 3.042 30 1 GGEF C=C(C)[C@H](O)CCC(=C[C@H](CC(C)=CCOC(C)=O)OC(C)=O)COC(C)=O 2356533673 OMBKFHNXWHDAKA-LEWJYISDSA-N 396.480 3.024 30 1 GGEF O=C1C(Nc2ccc(I)cc2)=CC(=O)c2ncccc21 26498543 LOJRBIIXEKWLBN-UHFFFAOYSA-N 376.153 3.061 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(O)c2[nH]1 587089486 SBVQUGWABIIGTJ-UHFFFAOYSA-N 378.175 3.351 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC2CC2)cc1C 587918859 APBIZDQZELVIFA-UHFFFAOYSA-N 375.877 3.498 30 1 GGEF Cc1nc2nccnc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880122 DMEDEQHBGIDVAG-UHFFFAOYSA-N 385.254 3.350 30 1 GGEF CCn1cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587761375 AYQCVPJHYZYMJC-APPDUMDISA-N 377.261 3.496 30 1 GGEF O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CNCC1=N2 13579999 QQLZIELEAMKHSY-OAHLLOKOSA-N 377.213 3.159 30 1 GGEF CCCCOc1ccc(S(=O)(=O)N/C(N)=N/c2ccc(Cl)cc2)cc1 5579373 NBGIRHIPGDMFPM-UHFFFAOYSA-N 381.885 3.444 30 1 GGEF O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1 144093786 JEVARBSPZIEODJ-UHFFFAOYSA-N 381.413 3.326 30 1 GGEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccco2)cc1 100447293 YPQVDPVTVLJMNP-UXSKMUEVSA-N 397.427 3.279 30 3 GGEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(OC(C)=O)C=CC[C@]3(C)O[C@H]3C[C@@H]12 2356565584 DIHRMBHCZSHQKA-NKOBUQPXSA-N 390.476 3.289 30 1 GGEF O=C1C=C(C(F)(F)F)[C@@H]2C=C(N(CC(F)(F)F)CC(F)(F)F)C=C[C@@H]2N1 34799917 WXGRCQUDXNZTTN-WPRPVWTQSA-N 394.237 3.470 30 1 GGEF CN(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F 58538409 RVXXVUUDDIUYDK-UHFFFAOYSA-N 389.381 3.466 30 1 GGEF N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@@H]3F)[nH]c2c1 2356704236 MCPORUXQERZWMA-LPHOPBHVSA-N 386.377 3.452 30 1 GGEF Cc1ccc(/C(=N/O)NCC[C@H]2CCCN2C)c(OCc2cccc(F)c2)n1 72142370 FVBXSIRTTNCCLM-GOSISDBHSA-N 386.471 3.318 30 1 GGEF CCN1CCN(Cc2ccc(/C=C/C(=O)c3ccc(OC)cc3)cc2O)CC1 473086744 CNWRFFJMKVFRQO-VZUCSPMQSA-N 380.488 3.434 30 1 GGEF CCOC(=O)C[C@]1(CS)N[C@H](C)Cc2ccc(F)c(Br)c21 587844915 PJAQUWAENPCISG-RFAUZJTJSA-N 376.291 3.201 30 1 GGEF C#Cc1ccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(N=[N+]=[N-])cc3)C2)cc1 28959609 RLVSOEXGBCSSJD-GOSISDBHSA-N 381.461 3.163 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]12 2356540416 WVPPLOSRTXOZAP-QKYFFWMQSA-N 394.508 3.161 30 1 GGEF C=CCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356874875 ZVYAOJUUFYFWGU-RBBKRZOGSA-N 391.604 3.149 30 1 GGEF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)s1)C(=O)NCC#N 82064973 WCIIRCNVCYKCQX-INIZCTEOSA-N 385.489 3.491 30 1 GGEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C 253677875 MVSNUOQYIMBCLK-WINQNPMXSA-N 390.520 3.412 30 3 GGEF O=CC(C=O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1[N+](=O)[O-] 587262014 MDFZBLMATJPIDB-UHFFFAOYSA-N 388.177 3.382 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(Br)c(F)c3[nH]2)C1=O 587038481 JHGFUZDXRFCVLP-SECBINFHSA-N 384.230 3.257 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCCCO 587879431 PPEHQISBLWSQNA-UHFFFAOYSA-N 392.282 3.465 30 1 GGEF CN(C)/C=C1/C(=O)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587572405 OYDCMICROZKLEX-UUFVIWCVSA-N 379.412 3.291 30 1 GGEF COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(O)c3)C2=O)c(OC)c1 1857746018 QREYYRRCFSWKRM-WDBVYENDSA-N 382.412 3.484 30 1 GGEF Cc1cc2c(cc1Cl)S[C@H]([C@H](C#N)C(=O)c1ccccc1)NS2(=O)=O 3611280 YDORUSFUMOMLCK-SJKOYZFVSA-N 392.889 3.381 30 1 GGEF Cc1ncccc1N/C(=N\C#N)N[C@@H](NC(=O)Cc1ccc(F)cc1)C(C)(C)C 45505735 STCHVWBFGFCQKG-LJQANCHMSA-N 396.470 3.099 30 1 GGEF CCOC(=O)c1sc(NC(=O)/C(C#N)=N/Nc2ccccc2)c(C#N)c1C 84619368 WOTSNNGGGRXOBA-OEAKJJBVSA-N 381.417 3.035 30 1 GGEF CC[C@H](C)[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)CO 238740978 YFIFGPUPHNBCSZ-NKIVSZBVSA-N 382.497 3.081 30 1 GGEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cncc(Br)c1)[C@@H](C2)C3=O 587419912 UXSRBESIKGONGG-KSSFIOAISA-N 385.217 3.409 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CN 587881221 QIVQKXBILBLTNU-UHFFFAOYSA-N 377.271 3.171 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc(Br)c1N 587900820 WBJNVXSIHADXRQ-UHFFFAOYSA-N 379.641 3.192 30 1 GGEF N#Cc1ccc2c(c1)CN(CC[C@@H]1C[C@H]1CNC(=O)c1cc3cccnc3[nH]1)CC2 1772650404 GCPJLEFIDKNRJR-QUCCMNQESA-N 399.498 3.249 30 1 GGEF C=CCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1 1857637768 AITKRWKTZZLHEV-UHFFFAOYSA-N 385.157 3.051 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](OC(C)=O)[C@]21C 2356429272 QBQNQLFIKUUYCI-FUYJMLIZSA-N 378.509 3.434 30 1 GGEF CC(=O)OCC=C(COC(C)=O)[C@H](CC=C(C)C#CC=C(C)C)OC(C)=O 2356420626 INCNWKZUKOJACC-NRFANRHFSA-N 376.449 3.277 30 1 GGEF O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C1=C(CCS1(=O)=O)N2 103302838 GCDJEEAXMQYFRJ-HNNXBMFYSA-N 394.290 3.173 30 1 GGEF CC(=N[C@H]1C(=O)N(c2ccccc2)N(C)[C@H]1C)c1cc2ccccc2oc1=O 2356314365 DVJAATZFODMYRL-MGPUTAFESA-N 375.428 3.253 30 1 GGEF COc1cc(/C=C/C(=O)/C=C/c2nc3cc([N+](=O)[O-])ccc3n2C)ccc1O 73163277 CSSLXUXZXFXZHN-HCUSPQTFSA-N 379.372 3.491 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(O)CC[C@@H]2OC(C)=O 138030510 SXSOYTHMKCYVOO-SVHYMFGFSA-N 392.492 3.225 30 1 GGEF CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(OC)c4)cc3[C@H]21 95877733 HRPDRVZGBDOZHJ-KWOQKUFVSA-N 390.483 3.181 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)cn1 587879666 YVEIEHDBRUTBTH-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF COC(=O)C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3[C@@H]2C=C1 1772620788 ZHHRXSGKGNSUCV-UMFTVLFGSA-N 397.438 3.039 30 1 GGEF C=CCN1C(=O)[C@@H](CC(=O)N2CCCC2)[C@]2(C(=O)OCC)CCCCCC=C12 201479475 DVWDXDOQZFFSAV-VGOFRKELSA-N 388.508 3.041 30 3 GGEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](CN)C2=C(CCCC2=O)N1 1857563772 QHCGXFLFTWVLMR-LLVKDONJSA-N 380.275 3.391 30 1 GGEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(C)cc2)cc1OC 29126747 CIZNOOOBPLQBCG-HSZRJFAPSA-N 391.467 3.065 30 1 GGEF O=C(CCCCCCN(Cc1ccccc1)C(=O)NC(=O)c1ccccc1)NO 49046198 WULXSBUNSWHIED-UHFFFAOYSA-N 397.475 3.495 30 1 GGEF C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 95552480 DPGSGMKMVPXXPU-NUEKZKHPSA-N 396.466 3.026 30 1 GGEF Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O 299835606 WWNUJJQXWCKCJX-LPYMAVHISA-N 387.447 3.342 30 1 GGEF CCOC1=C(OCC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587800358 GBUWJJXGIKYLHE-HUTHGQBESA-N 384.245 3.185 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(-n2[nH]c(C)c(CC(=O)O)c2=O)c1 587905025 IBQIPPPPFUVFKB-UHFFFAOYSA-N 396.830 3.163 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc2c(=O)[nH]ccn2c1Br 587912089 GCDGHDJOBKWKHX-UHFFFAOYSA-N 377.625 3.452 30 1 GGEF COC(=O)C1=C(Nc2ccc(C)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772616969 QYSVUSQEKLWKEE-YBEGLDIGSA-N 375.384 3.308 30 1 GGEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C(=O)C=C(C)C(=O)[C@@H]1OC(C)=O 2356459332 INCMLVABIJDPHM-GZMOKQHVSA-N 386.444 3.033 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)CCC=C(C)CO)C1=O 2356745088 CHECMYQEPPEBEW-DMZKTXOQSA-N 386.444 3.449 30 1 GGEF CO[C@]12CCCC[C@H]1c1ccc(F)cc1/C2=N/OC[C@H](O)CNC(C)(C)C 34801622 HRBIWFBRCHMSNN-VOFNEUFWSA-N 378.488 3.352 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]3(COC(C)=O)O[C@@H]3C[C@H]12 238779155 KORREFUCEHZSEK-DYMNUFBQSA-N 390.476 3.003 30 1 GGEF CC[C@]1([C@@H]2C(=O)C=C(C)OC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587836131 ZASXZHSGYRJBDZ-GSNHRHSFSA-N 396.256 3.374 30 1 GGEF N=c1[nH]cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)scc12 587897684 PFXZDTDAIRIMBK-UHFFFAOYSA-N 391.283 3.121 30 1 GGEF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](C#C[C@@H](O)C3Cc4ccccc4C3)[C@H]2C1 3795909 NESUQTAFEVGEOI-ACIKNVOUSA-N 394.511 3.354 30 1 GGEF N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(Br)c2)n2cnnc2)c1 1857607326 VYLXATYHRBWVGM-UHFFFAOYSA-N 399.208 3.290 30 1 GGEF O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NO 100850199 WAJRLVVOBKIZMX-FPYGCLRLSA-N 387.244 3.313 30 1 GGEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(NS(C)(=O)=O)c2)n1 29125406 ATBFJRPOJMEYFO-UHFFFAOYSA-N 393.390 3.433 30 1 GGEF C[C@]12CCC[C@@](C)(COC(=O)CCC(=O)O)[C@@H]1CC(=O)C1=CC(=O)CC[C@@H]12 147531264 PDDQOPSHCYJCNP-STRKUORWSA-N 376.449 3.085 30 1 GGEF Cc1c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C 587584274 ZFQFDFNZPDJIBP-GHTZIAJQSA-N 375.384 3.205 30 1 GGEF N#Cc1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945494 HBONDYVYJZRMSC-UHFFFAOYSA-N 384.442 3.235 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn2ccc(Cl)nc12 587888836 OFSOQLLTXBNTRJ-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF O=C1C=Cc2c(I)sc(I)c21 5834942 QGAHUYYADXDHEL-UHFFFAOYSA-N 387.967 3.167 30 1 GGEF C[C@@H]1NC(c2cccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 40422890 NLCPRZAGRMCLTB-ZSEKCTLFSA-N 375.382 3.309 30 1 GGEF C/C=C(\C)C(=O)NC[C@@H](OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13 40943609 JVXRZQHXFSTRRG-OTXMLYQMSA-N 387.439 3.460 30 1 GGEF in-vitro Nc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1 66259874 CBLQQYHSQLWVKU-UHFFFAOYSA-N 382.467 3.026 30 1 GGEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1 95667615 XASLCGPLMJQHLH-BHIFYINESA-N 376.456 3.341 30 1 GGEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1CC1 215775515 BDMSXRXYDARWCC-UHFFFAOYSA-N 379.435 3.220 30 1 GGEF C[C@H]1CCC(=NNc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)O)c(=O)n21 253687727 MFGXELBBSOGAKT-QMMMGPOBSA-N 381.219 3.419 30 1 GGEF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263747 ODYKPZZGVUFAGI-MIMYLULJSA-N 380.326 3.114 30 1 GGEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1C(=O)O 587893835 GLXOTGOILWAZHF-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF Cc1cnc(-c2ccncc2N2CCC(C(=O)N3CCC[C@@H]3C#N)CC2)s1 1857588610 ATHASDVIFGPXQL-MRXNPFEDSA-N 381.505 3.245 30 1 GGEF CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]12)C3(C)C 2356418741 UYGFMYCDFZUFFD-XLUHWHTESA-N 376.493 3.044 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=CC(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356737843 JMTHLUHBEVAPSO-VODUYVJSSA-N 398.499 3.341 30 1 GGEF CCCCCN1C(=O)/C(=C2/NC(=O)c3ccccc3N2)C(=O)c2ccccc21 104034177 LKXUIFJDAZOPJG-CZIZESTLSA-N 375.428 3.473 30 3 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](OC(C)=O)[C@@]21C 2356429274 QBQNQLFIKUUYCI-VMXLHVCHSA-N 378.509 3.434 30 1 GGEF CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2 28826100 LVVJTXOBRLBWIB-ARJAWSKDSA-N 381.392 3.108 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C#N)c4)ccc31)[C@H]1CC[C@H](C2)N1 101471602 SRJDLGFCKJGRDS-RDTXWAMCSA-N 377.469 3.232 30 1 GGEF C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2c1ccc(O)c(OC)c1 103241585 GSRGQKYQEBYBAG-NKKQVTBGSA-N 398.455 3.358 30 1 GGEF CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N/C1=N\CCc1cccnc1 72119977 HLUFKXYNJJNRAK-HXUWFJFHSA-N 378.476 3.094 30 1 GGEF C=C1CC[C@@H](OC(C)=O)[C@@]2(C)CC[C@H](C[C@H](O)[C@@]3(C)CC[C@@H]1O3)C(=C)C(=O)O2 45506271 FKJVUNAVIADAQC-UQXDBHSJSA-N 392.492 3.225 30 1 GGEF Cc1ccc2oc(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Cl)c2c1 96921662 KDAPFVPVZIJEGJ-AWQFTUOYSA-N 376.821 3.153 30 1 GGEF CCC/N=C(\N)Nc1ccc2cc3ccc(/N=C(\N)NCCC)cc3nc2c1 95553342 OFNAVECHGCNWLG-UHFFFAOYSA-N 377.496 3.470 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1CO 95605407 AWRYHAWADZBOAG-HKBOAZHASA-N 379.460 3.134 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21 95667071 DQLIPAPDGMBRBC-ODOSVJCGSA-N 378.447 3.312 30 1 GGEF COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893853 HEFKZWYQLCKJDM-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF O=C(CCCCC(=O)NCCCCNCc1ccccc1-c1ccccc1)NO 13674136 CJVKHVQCYXPITO-UHFFFAOYSA-N 397.519 3.405 30 1 GGEF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN1CCC#N 205473493 DGQCYFAORCPYHA-XQFWAAQXSA-N 381.520 3.211 30 1 GGEF CCC=CC[C@@H]1C(=O)C=C[C@@]1(O)CCCC[C@@H](CCC(=O)OC)OC(C)=O 2356322299 OEOIZZLDMKHQHD-UEXGIBASSA-N 380.481 3.274 30 1 GGEF CC=C(C)C(=O)O[C@H]1[C@H](C(C)C)[C@H](OC(C)=O)[C@H]2O[C@@]2(C)CCC=C(C)[C@H]1O 2356458477 OBTMSZCOALAQMT-JCCSFOSJSA-N 394.508 3.327 30 1 GGEF CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@H]1CCc2ccccc21 71318547 GHEZILJZCGFHBE-HNNXBMFYSA-N 388.493 3.172 30 1 GGEF CC[C@H](C)/C=C\C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1 213213460 HKVYPGSRVJADQC-SQHSBVNXSA-N 398.455 3.094 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CO)c1F 587894405 IISXDVOVFFAPDP-UHFFFAOYSA-N 384.209 3.474 30 1 GGEF COc1cc(C(=O)O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896177 KJFQRAXHXRAWFM-UHFFFAOYSA-N 398.267 3.472 30 1 GGEF Cc1cc(C#N)ccc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962623739 BTXAPRHKAOPWDE-SJORKVTESA-N 376.334 3.454 30 1 GGEF CCN(CCC#N)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12 40423469 UHRWNQOBFGJGIV-UHFFFAOYSA-N 394.479 3.474 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(OCc3cn(C)cn3)c2)cc1 142350906 JBRWYEXBHLMPTP-SFHVURJKSA-N 387.483 3.466 30 1 GGEF O=C1Nc2ccc(-c3cnco3)cc2[C@@H]1/C=N/c1ccc2c(c1)CS(=O)(=O)C2 169685192 SJEPMZVFPSMGMK-STDJZLGGSA-N 393.424 3.208 30 1 GGEF CC(C)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21 299861413 LFSWGUMPBIOTFE-UHFFFAOYSA-N 377.448 3.441 30 1 GGEF COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2cccc(F)c2c1C(=O)OC 587636286 UWEBKKUJYYEURQ-UHFFFAOYSA-N 399.378 3.091 30 1 GGEF C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(F)ccc1O 49055719 BCVXXFSIEJKJNB-YPZZKDGISA-N 395.228 3.237 30 1 GGEF CSCC[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065087 GKHREPFEKFJACW-SJORKVTESA-N 377.510 3.089 30 1 GGEF O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@H]1c1ccc(F)cc1 103175349 LCQZOAFWEQAWRT-KRWDZBQOSA-N 375.812 3.410 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC[C@H]3C)n2)cc1 203693106 CEHPEUIEXVWRRG-QZTJIDSGSA-N 376.504 3.322 30 1 GGEF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Cl)nc(C#N)c4[nH]3)cc12 587038014 OYULYQUVZKPOME-MRVPVSSYSA-N 399.867 3.231 30 1 GGEF C#Cc1cccc2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(=O)N2 587793712 KPYQGIXIOQKFQP-APBUJDDRSA-N 385.236 3.299 30 1 GGEF C=CC(C)=CC[C@H]1[C@]2(CO2)[C@H](O)C[C@H]2C(C)(C)[C@@H](O)[C@@H](OC(C)=O)C[C@]21C 2356791069 GJEQHBMGDLTRIS-SHCGYXQPSA-N 378.509 3.004 30 1 GGEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CN1CCO 2356847248 OVFLBUBMFUWQCS-ASSNKEHSSA-N 391.895 3.006 30 1 GGEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)NO 101666154 FKKNUDQXXSMJHE-SKLAPFLYSA-N 375.381 3.237 30 1 GGEF CC1=C2OCCCCCN3C(=O)[C@](O)(c4cc(Cl)ccc43)[C@@]2(C)SC1=O 71319269 NTVOMOYEEPUNQJ-RBUKOAKNSA-N 393.892 3.381 30 1 GGEF CCOC(=O)C[C@]1(c2cccc(C#N)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431214 ZULLRTNHYBBMPL-VGOFRKELSA-N 377.396 3.163 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C(=O)OCc3ccccc3)C[C@@H]1C#N)O2 587393218 GTCHOHHYOOQUCH-AOMKIAJQSA-N 391.427 3.073 30 1 GGEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@H](C)CC[C@@H](OC(=O)[C@H](C)CC)[C@@H]1[C@@H]2OC(C)=O 14407343 RLFYIIYBXGSPOM-QYTSLVDCSA-N 392.492 3.432 30 1 GGEF endogenous,in-man N#CCCNC(=O)Cc1nc2c[nH]c3nccc-3c2n1[C@H]1CC[C@H](CC#N)CC1 1857605689 DZYJQAKCPQYEKD-SHTZXODSSA-N 389.463 3.082 30 1 GGEF N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1 602742 DQDFRZYUWQHTEY-UHFFFAOYSA-N 390.455 3.317 30 1 GGEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ncccn2)CC1 2356318403 NORRWAIKVCXRDR-SLFFLAALSA-N 381.524 3.284 30 1 GGEF CCO/N=C(\C)c1cc(Br)ccc1NS(=O)(=O)C(F)(F)F 28977002 QIBDSJFIWRCLST-FRKPEAEDSA-N 389.193 3.471 30 1 GGEF CC[C@H]1CCCCN1[C@@H](O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12 66258511 UZQJCHVBBRMKLW-KKSFZXQISA-N 378.476 3.017 30 1 GGEF CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN([C@@H]2C#N)[C@@H]13 38837092 FZCZLOFDJGNUSG-VONLNMJMSA-N 393.487 3.156 30 1 GGEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1 40935623 SLIVBCMRVKOYPT-RMVXJAJNSA-N 397.523 3.081 30 1 GGEF Cn1c(CNCCn2ccc(-c3ccc(C(=O)NO)s3)n2)cc2ccccc21 40575725 BGHUSACOCUEUMQ-UHFFFAOYSA-N 395.488 3.012 30 1 GGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(C#N)ccc12 587793721 KTNQGYWOLODXDL-LZVRBXCZSA-N 386.224 3.190 30 1 GGEF N#Cc1cnc2cc([C@H]3CCCN(C(=O)c4cc(C(F)(F)F)no4)C3)[nH]c2c1 1857564560 IHPGBNGMXKSPSM-NSHDSACASA-N 389.337 3.461 30 1 GGEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)C2CCN(C)CC2)cc1 72141014 NZPCKWYXLKNGAE-ATJXCDBQSA-N 384.480 3.353 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1 95897693 FIJJOKJIBGILHF-RJGXRXQPSA-N 388.442 3.204 30 1 GGEF C=C[C@](C)(O)[C@H]1OC[C@]2([C@@H](C)CC[C@]3(C)C(C)=CC(=O)C[C@H]32)[C@@H]1OC(C)=O 238779594 VQKYCOGSSNIRIC-IRPBGNLYSA-N 376.493 3.212 30 1 GGEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(N(C)C)cc1 104015829 ABRZBXPFICTEME-ATPAHOSSSA-N 382.420 3.164 30 1 GGEF COc1cc(C#N)c(C(F)(F)F)cc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c1ccc(OC)c(OC)c1)[C@H]2C 238765368 JAMZEOSUOWUTMU-OWEQPZABSA-N 392.492 3.486 30 1 GGEF Cc1ccc(N)c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878836 WBPRKUIMQRZNBV-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426336 BNJWBKHHTCKANI-DRSNIGMVSA-N 377.396 3.052 30 1 GGEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OC(F)(F)F)cc3)c2c1 1857550921 NDLJKFQMVDRTNC-UHFFFAOYSA-N 398.300 3.361 30 1 GGEF COc1ccc2[nH]cc(CC(C)(C)NC[C@@H](O)COc3ccccc3C#N)c2c1 26730848 FBZXCTCJIZJFCP-GOSISDBHSA-N 393.487 3.399 30 1 GGEF N#CN/C(=N\CCCCCCOc1ccc([N+](=O)[O-])cc1)Nc1ccncc1 26835419 JYUYGCLYKSCBFD-UHFFFAOYSA-N 382.424 3.468 30 1 GGEF N=C(NO)c1ccc(-c2ccc(-c3cn4cc(/C(N)=N/O)ccc4n3)cc2)cc1 27189786 SMXXOXWUDRKNFL-UHFFFAOYSA-N 386.415 3.067 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CCNC(C)=O)cc2)cc1 113411446 NHCIXGNRNQBAOO-SFHVURJKSA-N 392.499 3.059 30 1 GGEF N#Cc1c(SCCc2ccccc2)nc(N2CCOCC2)c2c1CCOC2 299864304 MBXMDYLIGCHUNG-UHFFFAOYSA-N 381.501 3.197 30 1 GGEF N[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)N=O 587882939 OPCHWFBQVXIDLG-SFHVURJKSA-N 390.270 3.298 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cn2nc(C)c(N)c2C)c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c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 26819222 QWZSETMXBZXVDP-UHFFFAOYSA-N 375.863 3.337 30 1 GGEF C=CCNC(=S)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1 42921102 VMHGSTCCYOPKNX-UHFFFAOYSA-N 377.491 3.323 30 1 GGEF COc1ccc(/C=N/OC[C@H](O)CN2CCCCC2)cc1OC1CCCC1 45256782 VYCRRTNAJMLVRI-SDLXJUDFSA-N 376.497 3.214 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1O[C@]1(COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@@H]2O 238768566 KORREFUCEHZSEK-PDEDIJSQSA-N 390.476 3.003 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428784 QXLSONMBSNFLNI-DRSNIGMVSA-N 377.396 3.041 30 1 GGEF CCOC(=O)C[C@@]1(c2cccc(C#N)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431216 ZULLRTNHYBBMPL-VGSWGCGISA-N 377.396 3.163 30 1 GGEF CN1C(=O)[C@@H]([N+](=O)[O-])[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587511808 JESYILDZICNELB-IFMALSPDSA-N 392.411 3.048 30 1 GGEF CC(C)=C(CO)C[C@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356370247 OEHZIHMQTHMCMM-DHIUTWEWSA-N 398.455 3.168 30 1 GGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)OC(=O)C(C)=CC)[C@@H]12 2356524018 NEAIAFLYTVAUET-AFYOGZDWSA-N 390.476 3.494 30 1 GGEF C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)([C@@H]2OC)C1(C)C 2356565556 CNYVQGODTCVLML-NQRVTCLYSA-N 386.532 3.339 30 1 GGEF CC[C@H](C)C[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C[C@@H](C)O)OC=C2C1=O 2356716904 BIATXOJBBJSKDT-DZDAQESYSA-N 376.449 3.008 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@H]4C3)nc2)cc1 113409498 ZOQPVJFYMDXYGH-ZQMYSKGWSA-N 388.515 3.180 30 1 GGEF O=C(CCCCC[C@H]1OCCCCCCOc2ccccc2NC1=O)NO 66251115 WCTLKUHJSQSAOJ-GOSISDBHSA-N 378.469 3.419 30 1 GGEF O=c1c(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)coc2ccccc12 1638215 JQUMLMAFJOZZEM-UHFFFAOYSA-N 378.793 3.161 30 1 GGEF C=CC(C)=CC[C@H]1[C@@]2(CO2)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)[C@@H](OC(C)=O)C[C@]21C 2356791070 GJEQHBMGDLTRIS-VQZJJIPLSA-N 378.509 3.004 30 1 GGEF Cc1ccc(CN2CCN(c3nccc([C@@H](C#N)c4ccccn4)n3)CC2)cc1 39301611 FIRPGGVPEUCYQX-FQEVSTJZSA-N 384.487 3.158 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(I)c1 587918013 XOVGSZINHSCCSP-UHFFFAOYSA-N 385.588 3.454 30 1 GGEF CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(=O)/C=C/c2ccc(O)cc2)c1 1772578947 JBKPOHAQQOQRJF-JXMROGBWSA-N 398.415 3.409 30 1 GGEF CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Sc2ccccc2)[C@@H]1O 13742796 MKDCGXXJOVLXBT-MSOLQXFVSA-N 378.457 3.350 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccnc1)=CCC[C@@]1(C)O[C@@H]21 1857547767 GFBAQSKESDVMPL-QCDQARETSA-N 395.455 3.394 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3cccs3)cn2)cc1O[C@@H]1CCCNC1 1857565606 PNLWQRSPSHKBDQ-OAHLLOKOSA-N 378.461 3.346 30 1 GGEF CC(=O)N[C@@H]1C=C(C)C=C[C@H](O)CC=C(C)C=C[C@H](O)CC=C(C)C(=O)[C@H]1C 2356668584 UTURGGMCWRWPTG-WSWWRLHASA-N 387.520 3.163 30 1 GGEF C=CCN(c1nc(NC)nc(NCc2c(OC)cccc2OC)n1)C1CCCC1 45188963 DNFWUNKULMQKKP-UHFFFAOYSA-N 398.511 3.478 30 1 GGEF CCOC(=O)c1nn(C(=O)c2ccc(Cl)cc2Cl)c(OCC)c1C#N 587875329 RZTPYIFROHQLEN-UHFFFAOYSA-N 382.203 3.325 30 1 GGEF Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587891740 FMBXTLJVGBQXKU-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CC(C)(C)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588819 RQPCQXRFBGZJFW-KRWDZBQOSA-N 384.871 3.185 30 1 GGEF C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)C(C)=CC)[C@@H]12 2356673241 KEZSKLRXKBNYBG-LYEKVEMZSA-N 388.460 3.270 30 1 GGEF COc1c(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(OC)c(OC)c1OC 40414200 KXWPRZQYFZGSAZ-CMDGGOBGSA-N 389.360 3.231 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2ccc(OC)cc2)cc1 40393312 XCFKWYHAKGPMBK-YDZHTSKRSA-N 393.447 3.111 30 1 GGEF CSc1ccccc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cn1 82065464 ZMDDINGIHOQAAV-SFHVURJKSA-N 396.516 3.255 30 1 GGEF COc1ccc(COc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1OC 40917610 ZMHZTWVVIRYIQX-XMMPIXPASA-N 393.483 3.091 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95897422 BMNDNWNETDZBRD-WXFUMESZSA-N 399.494 3.241 30 1 GGEF CNc1c(N)cc(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877361 GUKNMHLQJALNNU-UHFFFAOYSA-N 387.270 3.199 30 1 GGEF C=C(C)COC1=CC(=O)/C(=C2/NNC(C)=C2c2ccc(OC)c(OC)c2)C=C1 103756275 LGBLYUSNLRKWTH-OQKWZONESA-N 380.444 3.412 30 3 GGEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@@H]3CCNC3)cc2)cc1 113411620 BECYURGHQXMVCO-PGRDOPGGSA-N 376.500 3.142 30 1 GGEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1 95667715 XASLCGPLMJQHLH-BHDDXSALSA-N 376.456 3.341 30 1 GGEF CCOC(=O)[C@@H](C#N)[C@@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428747 QNQNUYJQGHMWSE-PNCHPQGNSA-N 391.423 3.349 30 1 GGEF O=C1C(O)=Cc2c3n(c(=O)c4ccc(-c5ccccc5)c1c24)[C@H](C(=O)O)CS3 1857652729 KSKNTBFOJWZWMH-AWEZNQCLSA-N 391.404 3.495 30 1 GGEF N#CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818292 FBJSJDCYJIMOOH-CYBMUJFWSA-N 384.848 3.094 30 1 GGEF O/N=C(\NCCN1CCOCC1)c1ccc(Oc2cccc3ccccc23)nc1 72181583 MWLICRDGKMFQKI-UHFFFAOYSA-N 392.459 3.085 30 1 GGEF CC(C)(C)C#CCN1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 114765847 RXBXIOVEANSXHY-FVQHAEBGSA-N 393.487 3.312 30 1 GGEF O=S(=O)(NN=Cc1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl 253651361 RIGPAAZGVWRVHW-UHFFFAOYSA-N 395.651 3.370 30 1 GGEF N[C@@H](CCO)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882661 IZMQWOQYERKZEN-IBGZPJMESA-N 391.298 3.086 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356292131 LTSUHZVLAVIGAM-AZAGILFBSA-N 376.836 3.394 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(=C)[C@H]1CC[C@@](C)(CC[C@H]2OC(C)=O)O1 2356551087 PWDPVXSFDHMCGJ-LFPDIOOPSA-N 392.492 3.225 30 1 GGEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356575738 ZLGGXAQFLUDHSB-ROTJDIGPSA-N 398.499 3.341 30 1 GGEF COc1cc(C=CC(=O)CC(=O)C=Cc2cc(O)c(O)c(OC)c2)ccc1O 2356590311 JXWBSNFQYIMYKL-UHFFFAOYSA-N 384.384 3.076 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C 2356464517 MNVRAOVFMUQPHL-QWRJVSGHSA-N 390.476 3.455 30 1 GGEF Cc1cc(Oc2ccc(/C(=N/O)NCCN3CCOCC3)cn2)cc(C(C)C)c1 72100802 VQBJDYWETSWYLL-UHFFFAOYSA-N 398.507 3.363 30 1 GGEF CC#C[C@@H]1C[C@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45260659 IWPLJEVPDSNRHR-UVBSCNOISA-N 375.881 3.153 30 1 GGEF Cc1ccc2nc(/N=C3\C(=O)N(CN4CCOCC4)c4ccccc43)sc2c1 45392002 GMGZHDBDDRZKEU-NMWGTECJSA-N 392.484 3.362 30 1 GGEF CC(=O)OC[C@]1(O)OC[C@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@@H]13 253635442 QFXMMLCXOVKRRP-ZYOCQLIYSA-N 388.504 3.397 30 1 GGEF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586946443 YACROBQIRFJMJR-UHFFFAOYSA-N 398.366 3.071 30 1 GGEF Cc1cc(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CCN(C)C2)ncn1 1857580782 NZGUBUFNKSWTBS-QGZVFWFLSA-N 383.459 3.022 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 2356459700 WOQBUFGEWLXSNN-CAQPNXMJSA-N 376.493 3.044 30 1 GGEF C[C@@]1(C(=O)NCCC#N)CCN1C(=O)c1ccccc1CCc1ccccc1 61898605 BPXWCEPVAMBRHB-QHCPKHFHSA-N 375.472 3.106 30 3 GGEF O/N=C(\NC[C@@H]1CCCO1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72102500 IESOAUGVUZTNQE-JTQLQIEISA-N 385.317 3.335 30 1 GGEF CCCCCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)c1cccc(Cl)c1 43888200 KAHUBMOUGBCZND-MRXNPFEDSA-N 382.888 3.390 30 1 GGEF COC1=C/C(=N\N(C)C)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O 45506487 GRXICLGASRZEFI-ZRTOOQPSSA-N 394.855 3.159 30 1 GGEF CCCCCCCCO[C@H]1CN(CCCCCCCC)[C@H](CO)[C@H](O)[C@@H]1O 299868587 RWKOVOXJMUKENB-CLAROIROSA-N 387.605 3.491 30 1 GGEF CCOC1=C(OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587354016 SURHQCPYEUFCJR-HTAPYJJXSA-N 398.386 3.496 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3OC)cc2)[C@H]1CO 1772601312 PGNDWXQLRNFRRL-SBHAEUEKSA-N 379.460 3.134 30 1 GGEF 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 169341504 LLUBVGAUALLRPJ-HGUQNLGYSA-N 375.465 3.235 30 1 GGEF C[C@](CCc1ccc(OCCC2CCCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686595 AENVVDCKAPJVNX-FQEVSTJZSA-N 397.537 3.277 30 1 GGEF C#Cc1ccnc2[nH]cc(C(=O)CCSC(=S)NCc3cccnc3)c12 1857558735 UYXUFOFLECRFLJ-UHFFFAOYSA-N 380.498 3.320 30 1 GGEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C#N)cc3O2)cc1 1857654220 QSGDJVVBKFHFMV-HKUYNNGSSA-N 377.396 3.359 30 1 GGEF CC1=C2OCCCCCCN3C(=O)[C@@](O)(c4cc(F)ccc43)[C@@]2(C)SC1=O 71319335 YSEPEEHKLNDHHA-PMACEKPBSA-N 391.464 3.257 30 1 GGEF CC1(C)Oc2ccc(-c3cc(C#N)ccc3F)cc2[C@]2(COC(N)=N2)C12COC2 148951710 GSTHBYLKRBWKOI-JOCHJYFZSA-N 393.418 3.092 30 1 GGEF O=C(O)CNc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878876 BPLBQWSTMCXPBX-UHFFFAOYSA-N 391.254 3.200 30 1 GGEF CC(=CCC[C@](C)(O)[C@H]1CC2=C(O1)[C@@H](O)CCC2=O)CCC=C(C)C(=O)O 2356645429 QETAPCLLJJFFKU-UEXGIBASSA-N 378.465 3.042 30 1 GGEF CC(=O)O[C@H]1[C@H]2[C@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(O)C[C@H]1C)C3(C)C 2356418742 UYGFMYCDFZUFFD-XWCVRBNVSA-N 376.493 3.044 30 1 GGEF CC(C)=C(CO)C[C@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O 2356370248 OEHZIHMQTHMCMM-PKTZIBPZSA-N 398.455 3.168 30 1 GGEF O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 35270753 XINNBNKQDAPZQI-NRFANRHFSA-N 388.467 3.299 30 1 GGEF O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1c(Cl)cccc1Cl 146183722 FSZIYYIOWBKCCB-UHFFFAOYSA-N 386.216 3.008 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1[N+](=O)[O-] 587261411 BAHFLEFYABEVAQ-UHFFFAOYSA-N 381.241 3.176 30 1 GGEF N[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883865 BOMQYNRATALTNU-SFHVURJKSA-N 376.243 3.428 30 1 GGEF O=C(NC12C[C@H]3C[C@@H](CC(C#Cc4cnccn4)(C3)C1)C2)c1cncc(F)c1 205018610 NAPPIKLIVCBXGG-TUKZGULFSA-N 376.435 3.131 30 1 GGEF O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1 1857546409 FERIXKUWSGZYOJ-UHFFFAOYSA-N 380.425 3.290 30 1 GGEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3C(=O)C[C@@H]21 2356489462 ZIMFRCGRQYSZJW-OJAWGZOXSA-N 390.476 3.174 30 1 GGEF CO[C@]1(C#CC(O)(Cc2ccccc2)Cc2ccccc2)CN2CCC1CC2 28566025 JGAVKZMDPWRTHU-RUZDIDTESA-N 375.512 3.317 30 1 GGEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1nccn1C 40877654 XFKXDPVEFYHYKA-IBGZPJMESA-N 380.448 3.289 30 1 GGEF CCOC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)cnc1Br 587913272 MJXDDGHITHKKCW-UHFFFAOYSA-N 395.640 3.478 30 1 GGEF Cc1cc2c(cc1N1C(=O)c3cccc4cc(C#N)cc(c34)C1=O)n(C)c(=O)n2C 1772639553 KZNDNGJCFUTVMP-UHFFFAOYSA-N 396.406 3.011 30 1 GGEF CCC1(C#N)CCN(C(=O)c2cnn(-c3nc(O)c4sccc4n3)c2C)CC1 1857585561 OANRQFPSYJFVKB-UHFFFAOYSA-N 396.476 3.047 30 1 GGEF C=C1CCC[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]2O[C@]2(C)CC[C@@H]1O 15157069 OOHDDUMWAHQLNE-DCMWOHCUSA-N 392.492 3.081 30 1 GGEF O=C1C=C(C(F)(F)F)[C@@H]2C=C(N(CC(F)(F)F)CC(F)(F)F)C=C[C@H]2N1 34799915 WXGRCQUDXNZTTN-WCBMZHEXSA-N 394.237 3.470 30 1 GGEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCOCC1 103237259 AFDMFOJMLYWPML-NDENLUEZSA-N 378.407 3.135 30 1 GGEF CC[C@H](C)[C@H](S)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)CC 253633271 IHTWVOPNLZPQFP-QYESJMSASA-N 394.581 3.302 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccn1 587881199 PUIQBHQCWWRUOI-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF CC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883871 BSOPATPHIUNRGJ-UHFFFAOYSA-N 389.282 3.340 30 1 GGEF C[C@]12C(=O)C=C(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](OS(=O)(=O)O)C[C@H]12 2356312128 AWUIWQRSWWITFQ-BJOUUYRLSA-N 384.494 3.448 30 1 GGEF CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1cccc[n+]1C 36474569 PIFIMZDHUDQUCO-ZPHPHTNESA-N 377.493 3.469 30 1 GGEF C=C(C)[C@@H](CCC1=C[C@@H](CC(C)=O)OC1=O)Cc1oc(C=O)cc1C(=O)OC 2356794469 HXBPGMSZYJJGNZ-GOEBONIOSA-N 388.416 3.225 30 1 GGEF CCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1cccc(Cl)c1 43888203 KAHUBMOUGBCZND-INIZCTEOSA-N 382.888 3.390 30 1 GGEF COC(=O)[C@@]1(CC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963095702 DAXQXDOVYUKYNF-WMZHIEFXSA-N 392.430 3.359 30 1 GGEF 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 169341502 LLUBVGAUALLRPJ-DNUSTOCVSA-N 375.465 3.235 30 1 GGEF N#Cc1c(F)c(F)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1F)CCCN3 102826186 DNRDVNHYZNLZMF-UHFFFAOYSA-N 382.345 3.456 30 1 GGEF O=C(O)CCCC=CC[C@H]1[C@H](C=CC(=O)CCc2ccccc2)[C@@H](O)C[C@H]1O 2356711959 HHEYLKRDELKWGI-KJJMTIBFSA-N 386.488 3.304 30 1 GGEF O=C(NO)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)cc1 1911579905 WSHIJNMRDJHRLW-UHFFFAOYSA-N 382.416 3.375 30 1 GGEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@@H]1OC1(C)C)COC(C)=O 40421055 PTNNKASIHILQBL-OVMKVLTCSA-N 390.476 3.099 30 1 GGEF CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2c(F)cccc2F)C(=O)NCC#N)cc1 82065310 PZSWAAAHOUBUBU-IBGZPJMESA-N 399.441 3.243 30 1 GGEF Cn1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1 146500121 GVEFUAPLXFCYLH-UHFFFAOYSA-N 376.420 3.050 30 1 GGEF N#C[C@@H]1CCN(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)C1 146068326 GQQSOCPPMGHRJR-SOUVJXGZSA-N 392.488 3.458 30 1 GGEF COc1c(O)cc(/C=C\C(=O)c2ccc(O)cc2O)cc1C1=C(C)COC1=O 238785300 BQEPWFXDUDTZOM-UTCJRWHESA-N 382.368 3.038 30 1 GGEF N#Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12 473091426 XTBHQOFIMLVUIZ-UHFFFAOYSA-N 396.454 3.454 30 1 GGEF CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882480 BTWZUKURYOZCCH-UHFFFAOYSA-N 377.271 3.129 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])c1O 587877713 SJDVNTCBEOLPFG-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21 4238565 GLAHXHOPMUSOOO-UHFFFAOYSA-N 399.410 3.164 30 1 GGEF N#Cc1ccc(-c2ccccc2CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 45256382 CISRRBDAOGJYCR-KRWDZBQOSA-N 376.372 3.308 30 1 GGEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@@H]3[C@@H]2F)cc1 53007032 UZRGPQNCKURULM-MOPGFXCFSA-N 386.398 3.293 30 1 GGEF O=C(NCCCCCNC(=O)/C(Cc1ccccc1)=N/O)OCc1ccccc1 95784389 RZHUHYNYTRAMJO-LKUDQCMESA-N 397.475 3.272 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C-](C#N)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 169688671 LZFIZEAUWAVFEA-INIZCTEOSA-N 382.352 3.156 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)CCC(=O)CC/C=C/C(=O)C2 206209559 WJNTWPSDKYZENI-DUMNWFOQSA-N 380.824 3.410 30 1 GGEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] 587877270 BLBCZIVJMMJZDA-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C(=O)NC)c3)OCOC2=CC1=O 1857605488 YBYOLTBYCRNVSG-KHJUTWJGSA-N 385.460 3.026 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](CCC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356751124 JNHPBAOKJPVXPD-RSEPMYMBSA-N 398.496 3.397 30 1 GGEF C[C@@H]1CC/C(=N/Nc2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 40466030 SXTMSPOKHOCRMA-RTRVWWEUSA-N 381.219 3.419 30 1 GGEF C=C(C)[C@@]1(O)C[C@@H]2[C@](C)(CC[C@H](OC(=O)/C(C)=C\C)[C@]2(C)OC(C)=O)CC1=O 238777494 XORCRDBQZLFCPU-WWBQOEPSSA-N 392.492 3.273 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1 95897883 SBKQYWOTNLCGOO-BHDDXSALSA-N 387.414 3.380 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)c1cccnc1 95897879 SBKQYWOTNLCGOO-FDFHNCONSA-N 387.414 3.380 30 1 GGEF CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)OCC(=O)OC(C)(C)C 299841244 YTLMPHWVHUMIAV-JDVNQQLFSA-N 378.465 3.050 30 1 GGEF CCC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C 1857583417 DCECIBJBFPZTJC-LFFFLEMFSA-N 385.283 3.475 30 1 GGEF COc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Br)cc2)cc1 26483636 QYVKUWZGJQBKPE-UHFFFAOYSA-N 385.239 3.173 30 1 GGEF COc1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N 66260210 CLTRGCOQWFIZID-UHFFFAOYSA-N 392.481 3.185 30 1 GGEF C=CCN1C(=O)[C@@]2(C3=C(C(=O)c4ccccc4C3=O)[C@H]3CCCN32)c2ccccc21 73295711 FQNGOFGOKADRKP-CLOONOSVSA-N 396.446 3.268 30 1 GGEF C=CCN(CC=C)c1nc(NCCCCCO)nc(Oc2ccc(OC)cc2)n1 82067165 PLFVRIGTLREBQF-UHFFFAOYSA-N 399.495 3.425 30 1 GGEF COc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(F)c24)CCN3)cc1 101536660 ZNUZRQGCUFQCFR-UHFFFAOYSA-N 398.344 3.075 30 1 GGEF CC(C)C[C@](C)(O)c1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1 299825275 FIOFSEHTRJVXMN-IRLDBZIGSA-N 395.459 3.058 30 1 GGEF COc1ccc([C@]2([C@H](F)C#N)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962764253 KYFZHFWYKXLVDD-LMMKCTJWSA-N 392.352 3.446 30 1 GGEF C=CC(C)(C)N[C@H](CC)C(=O)N[C@@H](c1nc(C(=O)OC)cs1)[C@H](C)CC 2356326378 WHMZADUPVDOIRR-UMVBOHGHSA-N 381.542 3.466 30 1 GGEF CC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1 29051853 SNDZVLAKMXZXKJ-UHFFFAOYSA-N 385.475 3.044 30 1 GGEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(=O)NC(C)C)cc2)s1 36184985 ZBQQOEGTDXJMGR-ZDUSSCGKSA-N 387.461 3.308 30 1 GGEF C=C[C@@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222982372 GCPXPVVJPMGBOS-RNRVQEDPSA-N 385.855 3.161 30 1 GGEF C#CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767104 IAKPHCRMDVGEBO-YUNKPMOVSA-N 399.263 3.346 30 1 GGEF N#C[C@H]1C(=N)N(c2ccc(F)cc2)C2=C([C@@H]1c1ccc(O)cc1)S(=O)(=O)CC2 169688581 XTWVMZXFXRJLTM-SJLPKXTDSA-N 397.431 3.282 30 1 GGEF Cc1ccc(CN2CCN(c3nccc([C@H](C#N)c4ccccn4)n3)CC2)cc1 39301612 FIRPGGVPEUCYQX-HXUWFJFHSA-N 384.487 3.158 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)NC(C)C)[C@H]3CO)cc2)cc1 95897637 KXASBJHTAOFEGV-HKBOAZHASA-N 379.460 3.132 30 1 GGEF C=CCn1ncc(C#Cc2cc(Cl)ccc2OC)c(Br)c1=O 587912739 XPVSEMFXJWJWRQ-UHFFFAOYSA-N 379.641 3.254 30 1 GGEF Cc1ccc2c(ccc3nc(CN(C)S(=O)(=O)c4ccc(C#N)cc4)[nH]c32)n1 586928485 AXFFCWWXANCUEN-UHFFFAOYSA-N 391.456 3.112 30 1 GGEF O=CC(C=O)c1ccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587262256 PDLQRKADBLDGBZ-UHFFFAOYSA-N 379.159 3.321 30 1 GGEF C[C@H](Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO)c1ccccc1 13981307 IDJHTRCRTCGYIP-PXUDHTSWSA-N 379.460 3.284 30 1 GGEF COc1cc([C@@H](O)c2nc(/C(O)=N/C3CCCC3)cs2)cc(OC)c1OC 82078802 LETLRTSGJGRJTN-MRXNPFEDSA-N 392.477 3.498 30 1 GGEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1 95897636 TYZNLGOLLZNJRG-MQSCRBSSSA-N 399.450 3.250 30 1 GGEF CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C/CO2 103311511 LVVJTXOBRLBWIB-ONEGZZNKSA-N 381.392 3.108 30 1 GGEF O/N=C1/C[C@@]2(N3CCOCC3)[C@@H]3CC/C(=N\O)[C@@H]2C[C@]1(Cc1ccccc1)C3 195514517 QNEAMANBFQKGEZ-MVAHHEJTSA-N 383.492 3.171 30 1 GGEF N#Cc1nc(N)cnc1-c1ccc(-c2ccccc2S(=O)(=O)C2CC2)cc1F 224774030 APLOTKORZVZDCX-UHFFFAOYSA-N 394.431 3.340 30 1 GGEF Nc1ccnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587888946 SYKVFYLCFDFMBX-UHFFFAOYSA-N 385.254 3.229 30 1 GGEF N=C(N)N/N=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1 653774475 DRGHPIBVTTWYMZ-WJMYAFLDSA-N 388.225 3.258 30 1 GGEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 1857765690 QRUQBPVCSZWQQT-NRFANRHFSA-N 390.439 3.499 30 1 GGEF COc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@@H]1C[C@@H](C)OC2=O 2356617565 IXYWHKVYGVAWAE-BYCMXARLSA-N 392.835 3.298 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CC[C@@H](OC(C)=O)[C@@]1(C)CC[C@H]2O1 2356807970 YIDCIKXOFUNWFN-LDGXZYHYSA-N 392.492 3.225 30 1 GGEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5cccnc5)C[C@@H]3N4)cc2)c1 100108527 PBECPCXXXJDBFX-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(OC(C)=O)cc2)ccc1O 26504603 VAJNFAKVORPLSG-KFXZBRJJSA-N 396.395 3.165 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CCNC(C)=O)cc2)cc1 113411443 NHCIXGNRNQBAOO-GOSISDBHSA-N 392.499 3.059 30 1 GGEF O=C1/C(=N\[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)=C(O)c2cccnc21 100897876 LKQGPHHDCXKQMW-BJJKHMRRSA-N 395.802 3.362 30 1 GGEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C 253677869 MVSNUOQYIMBCLK-ONWTUQSNSA-N 390.520 3.412 30 3 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(C=O)c1 587877734 TUYVUSWTYGUCJX-UHFFFAOYSA-N 392.238 3.231 30 1 GGEF O=Cc1cn2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587890983 HWTSBTLJGVOODT-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3c(C#N)cnn3c2)N1 587790961 DMBSVKCNKTWURM-ABKXIKBNSA-N 386.228 3.126 30 1 GGEF Cn1cc(/C=C/C(=O)c2ccccc2Br)cc1/C=C/C(=O)NO 13643582 AZCILMCBDBUPFM-CDJQDVQCSA-N 375.222 3.202 30 1 GGEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1 169709116 HZEOMWCQPYUDTQ-BBITVKMKSA-N 384.483 3.307 30 1 GGEF N#C[C@H]1C[C@@H]1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203846041 FPOXQQCJBCFJPA-IEBWSBKVSA-N 381.439 3.306 30 1 GGEF C[C@H]1CC/C(=N/Nc2c(Cl)cccc2Cl)c2ncc(C(=O)O)c(=O)n21 100760954 SXTMSPOKHOCRMA-HPCWTFAJSA-N 381.219 3.419 30 1 GGEF N#C/N=C(\NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1ccncc1 103230466 YTXXEUKWJULJAE-UHFFFAOYSA-N 397.504 3.227 30 1 GGEF C=C(C(=O)OC)[C@H](CCC(C)=O)C[C@@H]1O[C@@]1(C)CC=C[C@]1(C)CCC(=O)O1 2356418335 GICRDLNNQZAEEW-OVQGTLEDSA-N 378.465 3.291 30 1 GGEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356608988 LFEWQPDIOATPMH-RCNIEQTOSA-N 376.493 3.308 30 1 GGEF O=C(CCCCCC(=O)NCc1ccc2cc(Br)ccc2n1)NO 473090278 NXRPVJQDQTWRDH-UHFFFAOYSA-N 394.269 3.069 30 1 GGEF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1 586947689 AQARWVALLCMJDB-UHFFFAOYSA-N 375.841 3.300 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)S)CC[C@]12O 13757551 PZDORAXZORNBQY-HSYQFJABSA-N 393.597 3.351 30 1 GGEF Cc1cc2c(cc1Cl)S[C@H]([C@@H](C#N)C(=O)c1ccccc1)NS2(=O)=O 3611276 YDORUSFUMOMLCK-YVEFUNNKSA-N 392.889 3.381 30 1 GGEF CC(C)C(=O)Oc1cc(CO)ccc1[C@@]1(COC(=O)C=Cc2ccccc2)CO1 2356540820 AIUGIYMSXFPBFA-HSZRJFAPSA-N 396.439 3.222 30 1 GGEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(OC)c(O)c4)c(O)c(=O)c3c2O)O1 14827716 NLTXDVGIENJDHL-AWEZNQCLSA-N 382.368 3.465 30 1 GGEF biogenic CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2)c1)C(=O)NO 473169309 NDLSXKFXYYCFEY-SJKOYZFVSA-N 396.896 3.205 30 1 GGEF Cn1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896611 VCNYGSRYYQCVTB-UHFFFAOYSA-N 391.233 3.125 30 1 GGEF CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881000 IXYVRTUKEIXGIW-UHFFFAOYSA-N 391.254 3.444 30 1 GGEF C[C@@H]1C[C@H]2S[C@@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169298792 XWJDXDGGORWTHF-VVZWKAEDSA-N 380.849 3.408 30 1 GGEF COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)cc([N+](=O)[O-])c1O 169688901 UCUBOBUCRAIYPU-OAHLLOKOSA-N 384.368 3.141 30 1 GGEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NCC(=O)O)C[C@]12C 96286222 YLVGBZUGOFZMTJ-ANGCPZDQSA-N 387.520 3.376 30 1 GGEF O=C(O)CCc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2 13899159 VVFTXEDZXVMYJW-OKKOYFSCSA-N 382.500 3.285 30 1 GGEF N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cc2ccccc2)N1 14947568 LPQQOOVVTUMAGU-FSSWDIPSSA-N 389.499 3.291 30 1 GGEF COc1cc(OC)c2c(c1Cl)C[C@@H](O)/C=C\CC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 169298451 NFTHHRKFJPFBSB-KBDUCQHFSA-N 396.867 3.313 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)[C@H](O)C[C@H]2OC(C)=O 2356508803 QXDYJWCVEXJQGL-BUVBBLFWSA-N 392.492 3.225 30 1 GGEF Cc1ccccc1[C@H](C)[C@@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 261193325 ZZUNCDMEACMLMW-GDIGMMSISA-N 387.501 3.162 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncoc(=O)c2c1 587884075 CFZBTMTXKDECPI-UHFFFAOYSA-N 387.222 3.205 30 1 GGEF COc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(Cl)c1OCC(C)C 587046620 YMJMCFPKMYHWFX-UHFFFAOYSA-N 382.811 3.460 30 1 GGEF C=C1CCC[C@@H](C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H](OC(C)=O)[C@@]2(C)CC[C@@H]1O2 5836974 VZRGSEITNXYROX-GRLGMJMGSA-N 392.492 3.081 30 1 GGEF O=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21 73138796 SIAZHYJHLDJXPK-UHFFFAOYSA-N 378.438 3.442 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1CO 587881504 NECIIPHQOPZRAV-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF CCn1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587761377 AYQCVPJHYZYMJC-GTNSWQLSSA-N 377.261 3.496 30 1 GGEF Nc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893439 TXAHMBIKSVSZAT-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)o1 586923447 LVBRHKKIPOTEOR-UHFFFAOYSA-N 393.428 3.021 30 1 GGEF Nc1nc(N2CCOCC2)sc1C(=O)/C=C/c1ccc(Br)cc1 1857772041 PRBPIAGYOJUMJY-ZZXKWVIFSA-N 394.294 3.221 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)=CC[C@H]2OC(C)=O 2356426428 YJMPAMCVOGBCMR-LDGXZYHYSA-N 392.492 3.225 30 1 GGEF COc1ccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)c(OC)c1OC 103220823 XAEQVZRXDJZHLF-XNTDXEJSSA-N 397.427 3.192 30 1 GGEF COC(=O)[C@@H]1N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-] 36375502 WWEBOVFTBDOWQR-QZTJIDSGSA-N 396.403 3.449 30 1 GGEF C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc(O)c(OC)c3)O[C@@]2(O)[C@@H](OC)C1 13412195 UCMHXCKGRXVSBJ-JQSMKGQXSA-N 376.449 3.103 30 1 GGEF biogenic C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12 71296072 MTWUOOXRRZRVAE-UHFFFAOYSA-N 379.445 3.387 30 1 GGEF CC(C)(C)c1ccc(C(=O)N[C@H](C(=O)NCC#N)[C@@H]2CCc3ccccc32)cc1 82065107 GWKNWUYFSPBIGZ-RTWAWAEBSA-N 389.499 3.452 30 1 GGEF COc1cc(O)c(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877608 CNJOFDDBGFXZKK-UHFFFAOYSA-N 389.238 3.290 30 1 GGEF NOCc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893894 JDFLVBQLJSRDGB-UHFFFAOYSA-N 381.234 3.233 30 1 GGEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885766 SVOWYQCEGQNUER-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF CC(=O)NCc1cccc(-c2csc(/N=C(/N)NCc3ccccc3)n2)c1 13558339 RPSVWKJHEGBRIY-UHFFFAOYSA-N 379.489 3.182 30 1 GGEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2ccccc2c1=O 103219307 DYJMDJJFAFEGKH-JAIQZWGSSA-N 395.386 3.377 30 1 GGEF C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(OC)c(OC)c1 104088133 ZYIJDNXZXWIZBD-FHHIAAGZSA-N 399.403 3.115 30 1 GGEF CC/N=C1/S[C@@H](C(=O)Nc2cccc(Br)c2)CC(=O)N1CC 102265842 DHZKLNCLTQFYMQ-OPGVCCBYSA-N 384.299 3.118 30 3 GGEF COc1cccc(/N=C(\O)N2C(=O)C(=O)c3cc(Br)ccc32)c1 34858520 IJLGHGKQDLAKOE-UHFFFAOYSA-N 375.178 3.233 30 1 GGEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2nc1NN 587909973 FUGCHSPGPPVACF-UHFFFAOYSA-N 396.834 3.154 30 1 GGEF Cc1cccc(C)c1[C@]1(C=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964895 JXSASXIZYQGXPV-LIRRHRJNSA-N 379.790 3.276 30 1 GGEF Cc1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1C 169708130 BGWLSUWALDZIQD-FQEVSTJZSA-N 375.490 3.212 30 1 GGEF CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)N(C)C)cc2)cn1 169706434 SZVAUHQEBPFIGV-IRXDYDNUSA-N 379.508 3.289 30 1 GGEF CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O 203747723 KGMJZRVANPEFFP-WJDWOHSUSA-N 375.384 3.390 30 1 GGEF COc1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)c(OC)c2)ccc1O 2356420047 MQJGAHXKAZGEGI-UHFFFAOYSA-N 398.411 3.379 30 1 GGEF CCC/N=c1\c(NS(=O)(=O)c2cccc(C#N)c2)c(O)oc2ccccc12 102028640 CVJPNRWQWNDHCB-FXBPSFAMSA-N 383.429 3.122 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CCC4)C3)nc2)cc1 113412462 NZPCVGPGIUPXLS-GOSISDBHSA-N 388.515 3.324 30 1 GGEF CCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(C)nc1 149199501 XGSXMQJMEFCWPF-UHFFFAOYSA-N 390.409 3.036 30 1 GGEF C=C(OC)[C@]1(O)[C@H]2O[C@H]2C[C@H]2[C@]1(C)CC=C1C(=O)O[C@@H](c3ccoc3)C[C@@]12C 238775548 LKDBMCQRUCJSIR-WGDCLDDCSA-N 386.444 3.289 30 1 GGEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(O)[C@@H]2O1 238776325 XYMLYCDDGGLBGR-WEWKTBBJSA-N 380.525 3.226 30 1 GGEF CC(C)(C)OC(=O)N=c1[nH]nc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)s1 587024245 QXGASSQXFVBELN-UHFFFAOYSA-N 390.856 3.299 30 1 GGEF Cn1c(O)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886574 LRQVRDVTMVCDDI-UHFFFAOYSA-N 388.254 3.296 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc[nH]n1 587879251 NGFGKBKTPXGFBX-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF CNC(=O)N(O)[C@@H]1N(/N=C\c2c(F)cccc2Cl)C(=S)SC1(C)C 13142375 UYDOWVVNHQCTFT-ITBPYLDQSA-N 390.893 3.282 30 1 GGEF CC(=O)OC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 153241158 RPTPONKTNSDVKG-AFJIZLHOSA-N 386.488 3.014 30 1 GGEF N#Cc1sccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1 219321282 JBFGXPGASYJVIZ-QOIOWGMHSA-N 394.475 3.117 30 1 GGEF CCOC(=O)C(=O)CC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901523 HBGKQVUQXZXRTO-UHFFFAOYSA-N 384.815 3.453 30 1 GGEF CC(C)(C)OC(=O)N1CC[C@@H]1c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587651418 SPYFLOBGADHSMI-OAHLLOKOSA-N 375.450 3.125 30 1 GGEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(C#Cc3ccccc3)s2)C1 1857570563 PWHGUHIZWWRRTG-GNFOSXPUSA-N 382.485 3.295 30 1 GGEF COCO[C@@H]1C=C[C@@](C)(CCC=C(C)C)CC=C(CO)C(=O)C=C[C@@]1(C)O 1857628176 FFNUFKUMROPTDY-BHIFYINESA-N 378.509 3.483 30 1 GGEF CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](CC=C2C)[C@H]1C 2356645593 WWRZQUIPJGHZFD-IPCSZIIYSA-N 387.476 3.122 30 1 GGEF Cc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1 35313090 QNWZGWCIXHIGSE-UHFFFAOYSA-N 398.463 3.335 30 1 GGEF C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CC/C=C(\C)C(=O)O 96933287 JWYZXXJKVUAVGS-NQKOLOIPSA-N 378.465 3.042 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)cc1[N+](=O)[O-] 587893106 LQPWIFHODBRKAH-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF N#Cc1ccc(OCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 587190025 HGZLELHYQPABGL-UHFFFAOYSA-N 381.335 3.307 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(O)cc1F 587892633 BGGJVFTUKULVKR-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF CCN(CC)S(=O)(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189467 CILPRBOXGXSJHG-UHFFFAOYSA-N 386.477 3.144 30 1 GGEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNc2cccc3ccccc23)CC1 13729245 PYSLJLUBTMQQRV-QFIPXVFZSA-N 385.471 3.056 30 1 GGEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccc(F)cc2OC)c(C(=O)OC)c1 169725531 SLTXRMBSQFZLPX-KRWDZBQOSA-N 398.390 3.345 30 1 GGEF N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2 43009200 XYRYUJFFRVXTSV-FQEVSTJZSA-N 395.890 3.200 30 1 GGEF CC(=O)N1CCc2[nH]c3ccc(C#N)cc3c(=NCc3ccnc(Cl)c3)c2C1 1772598917 PJACAPMRRAZIEN-UHFFFAOYSA-N 391.862 3.093 30 1 GGEF O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 17079600 NAOUXJUEBLIFEY-BARLDWGNSA-N 390.395 3.176 30 1 GGEF O=C1C=CC2(C=C1)OC[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 1857561189 ZCMKIPSEWGXIRE-KRWDZBQOSA-N 390.395 3.208 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=C[C@H](OC(C)=O)CC(C)=CCC[C@]1(C)O[C@H]21 2356414038 OEFRYLWZQUPISQ-FYQGMOLJSA-N 390.476 3.001 30 1 GGEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(F)c(F)c1 103194957 POEVJUPNJDEQBE-QPSGOUHRSA-N 383.196 3.123 30 1 GGEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC[C@@H]3CCOC3)cc2)s1 36185042 IGZYPOHMVONKMC-GDBMZVCRSA-N 386.473 3.227 30 1 GGEF CCC/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc1 95921189 IFLKHYHIUCIDRM-NLRVBDNBSA-N 392.463 3.416 30 1 GGEF in-vitro N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1ccncc1 95872010 AAJOACRDBODUSW-AOHZBQACSA-N 383.451 3.170 30 1 GGEF COC(=O)c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cn1 586911100 VWGCOGAJJLGIBA-HXUWFJFHSA-N 385.464 3.394 30 1 GGEF C[C@H](C(=O)Nc1cc(F)cc(C#N)c1)N(c1ccccc1Cl)S(C)(=O)=O 169302642 XRXKVNKKRNTFRS-LLVKDONJSA-N 395.843 3.144 30 1 GGEF COc1ccc(C=C2CS(=O)(=O)CC(=Cc3ccc(OC)cc3)C2=O)cc1 1857623588 NXXRLIAVYCJUJL-UHFFFAOYSA-N 384.453 3.168 30 1 GGEF C=CC(C)(C)N[C@H](CC)C(=O)N[C@H](c1nc(C(=O)OC)cs1)[C@H](C)CC 2356326377 WHMZADUPVDOIRR-NFAWXSAZSA-N 381.542 3.466 30 1 GGEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2-c2ccccc2)nc1 28883688 RYMUVBYHTHIZDZ-UHFFFAOYSA-N 392.362 3.228 30 1 GGEF C=C(C(=O)OC)[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C[C@H]1CC 2356651029 AGEICTTZLXNHHA-NVRFMJDISA-N 396.487 3.384 30 1 GGEF CC[C@H](C)C=C(C)C=CC=CC(=O)[C@@H]1C(=O)[C@@H](c2ccc(O)cc2)CN(O)[C@H]1O 2356838205 LREHMUMCFOZCBV-NCNURKBJSA-N 399.487 3.358 30 1 GGEF COC(=O)C1CCN(/C(=N\O)c2cccnc2OCC2CCCCC2)CC1 72186209 VMXLXXONHOGNBY-PYCFMQQDSA-N 375.469 3.062 30 1 GGEF CCCS(=O)(=O)c1cccc(C#Cc2c(Cl)cccc2OCC(=O)O)c1 73165524 MZMALXWJNXZOEB-UHFFFAOYSA-N 392.860 3.387 30 1 GGEF CC(C)C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)C(=O)NCC#N 82065354 KUJINPANSWECQH-KRWDZBQOSA-N 377.444 3.095 30 1 GGEF CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)c(C#N)cc2[nH]1)C[C@@H]1CCCO1 587197988 YJJVRLACKQCEPL-HNNXBMFYSA-N 381.436 3.222 30 1 GGEF Cc1csc([C@@](O)(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)C(F)(F)F)n1 587095118 YDTRJJOZPBVBQR-HNNXBMFYSA-N 377.351 3.064 30 1 GGEF COC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(OC)=CC1=O 587353554 QZVDHTNXTWANID-IRLDBZIGSA-N 396.370 3.272 30 1 GGEF Cc1nn(C)cc1/C=C\C(=O)c1c(CO)oc2cc(Br)cnc12 587274383 UJCXPPUGJMNPON-ARJAWSKDSA-N 376.210 3.021 30 1 GGEF CN/N=C/c1nnc(C)n1-c1ccc(Cl)cc1[C@H](N)c1ccccc1Cl 169319840 FEZJRQFCEOXKGS-ZICLHRSZSA-N 389.290 3.484 30 1 GGEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(N3CCN(C)CC3)cc1)C2=O 53226503 SXKOUIRMWAKQNQ-NDENLUEZSA-N 380.444 3.072 30 1 GGEF CCCCN1CCC(COC(=O)c2cc(C#N)c(NC)c3c2OCCO3)CC1 64549137 XYWHXUNLVBKQFB-UHFFFAOYSA-N 387.480 3.040 30 1 GGEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 2356604631 BPUOQMDWUJDQGF-UTAGEDGPSA-N 398.499 3.343 30 1 GGEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]2[C@@]1(C)OC(C)=O 2356716606 SCABSDJTZPTGMT-XHIHJMKYSA-N 392.492 3.273 30 1 GGEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 2356744862 MVYBSGOPTLEZOA-SUUUJDRASA-N 390.520 3.224 30 1 GGEF C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 34293422 RSSKZVHNFBBSSO-WPPNPWJKSA-N 394.196 3.168 30 1 GGEF N=c1[nH]c2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2c(Cl)[nH]1 586911425 YCBJNGKCJSKZEQ-AWEZNQCLSA-N 377.876 3.020 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(F)c(S(C)(=O)=O)cc1[N+](=O)[O-] 587915936 WYIVFCHZNIDIBG-UHFFFAOYSA-N 383.784 3.199 30 1 GGEF CCCC[C@H](N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 1772612185 RKZAEFXANZSOEP-WTNAPCKOSA-N 380.488 3.162 30 1 GGEF Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2cccc(C(F)(F)F)c2)c1C#N 15923987 LSRXUJYKGSBXMB-MTJSOVHGSA-N 399.379 3.065 30 1 GGEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O 101532063 CQJMULDOPNMGJD-JAIQZWGSSA-N 395.386 3.377 30 1 GGEF O=c1c2ccccc2nc2n1N[C@@H](c1ccccc1)N(/N=C/c1ccccc1)C2 49802938 PFISUMPKFQPXPQ-VCOZGABYSA-N 381.439 3.489 30 1 GGEF C[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C 255220776 JCRLDSCFBFVIJA-KZEPPJSDSA-N 376.537 3.478 30 1 GGEF C[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587127881 BLXDQKPVHQTFFY-BYPYZUCNSA-N 398.711 3.431 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CNC2CC2)ccn1 587888895 DBGUCJFLONHMLZ-UHFFFAOYSA-N 388.298 3.351 30 1 GGEF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586941766 WHVZVTIIWAWDOU-SREVYHEPSA-N 386.864 3.487 30 1 GGEF COc1cc(/C=C/c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Br 586976051 BTKJECWVKHFMQD-HWKANZROSA-N 381.193 3.038 30 1 GGEF COc1cc(OC)c(N2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1F 28871341 FOEPHUKXZYWBJG-CMDGGOBGSA-N 384.451 3.491 30 1 GGEF CC1(C)C2=Nc3ccccc3[C@@]23C[C@]2(NC(=O)O3)[C@H]1C[C@H]1CCCN1[C@H]2C#N 2356631725 MJAHQBSZAYUSFL-PSAABXEMSA-N 376.460 3.253 30 1 GGEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1OC 218974156 HTCDYEPEQXLWPZ-UHFFFAOYSA-N 380.404 3.325 30 1 GGEF 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 86004223 PEMYQKCCIHCGME-XWSHUIEDSA-N 390.476 3.042 30 1 GGEF C[C@@](Cc1cc2ccccc2[nH]1)(NC(=O)OCc1ccccc1)C(=O)NCC#N 82065662 AOUNOEYFSIWQKG-QFIPXVFZSA-N 390.443 3.035 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc([N+](=O)[O-])c1 587882919 NIFAVEFVLRFURS-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF COC1CCC2(CC1)Cc1ccc(C#CC(C)(C)C)cc1[C@@]21N=C(N)N(C)C1=O 201259591 ZGVRPROAMZUMQG-WQMGSUCASA-N 393.531 3.198 30 1 GGEF C[C@H]1[C@H](C)CCC[C@H]1N=C1NN=C(c2c[nH]c(C(=O)N3CCCC3)c2)CS1 1857610677 ZIPGMJXWYYGHJY-IJEWVQPXSA-N 387.553 3.472 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)CN2 113845786 SNPBEJKPAACSPU-HXUWFJFHSA-N 387.439 3.239 30 1 GGEF COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1 66259873 MIDALIZEHITHJZ-UHFFFAOYSA-N 397.478 3.452 30 1 GGEF O=C1C=C(C(F)(F)F)[C@H]2C=C(N(CC(F)(F)F)CC(F)(F)F)C=C[C@H]2N1 34799916 WXGRCQUDXNZTTN-PSASIEDQSA-N 394.237 3.470 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 238770300 ZKZMDXUDDJYAIB-UEYCQEAUSA-N 378.509 3.434 30 1 GGEF COc1ccc(C2=NO[C@@]3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1 96906640 OCFYALVTQHAIBC-LNKMKMDRSA-N 393.439 3.356 30 1 GGEF CCn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21 587887957 DEMNQNNFGWNUHF-UHFFFAOYSA-N 387.270 3.468 30 1 GGEF CCN(CC)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OC)c1 587918373 OXXAQIHVYALYTM-UHFFFAOYSA-N 378.881 3.174 30 1 GGEF N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccco1 1857598174 PBSWAVQHNZBRMP-UHFFFAOYSA-N 375.413 3.058 30 1 GGEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@H]3[C@H]2F)cc1 53007035 UZRGPQNCKURULM-RBUKOAKNSA-N 386.398 3.293 30 1 GGEF CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(N)(CO)CO 38154236 AOKKUBMRWLEADV-UXHICEINSA-N 375.594 3.262 30 1 GGEF COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 39180051 DDGVRFAFSCAHHH-KQQUZDAGSA-N 386.400 3.428 30 1 GGEF in-vivo CC1(C)CC(=O)Nc2c(F)cc(NC(=O)CCCCCCC(=O)NO)cc21 222889182 PZBBDQYEPCEAOD-UHFFFAOYSA-N 379.432 3.230 30 1 GGEF CC(=O)OC[C@@]1(O)OC[C@@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@@H]13 253635431 QFXMMLCXOVKRRP-FQULXSMESA-N 388.504 3.397 30 1 GGEF O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CN(Cc1ccccc1)CC3 653775548 SMFGPJLVLRWJIT-FOKLQQMPSA-N 390.468 3.492 30 1 GGEF COC1=C(OC)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc2C1=O 587444648 XAEZUVCYBYXMOT-IVZQSRNASA-N 378.380 3.039 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCC2=O)s1 587919087 GDYCUYUTNSFWLN-UHFFFAOYSA-N 395.889 3.121 30 1 GGEF Cc1cccnc1[C@]1(c2cccc(C#N)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916436 DSLRTAODIYDLRF-NZQKXSOJSA-N 387.414 3.292 30 1 GGEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 169313952 MGKUIGIGPUEYOC-KCTAREGKSA-N 382.500 3.277 30 1 GGEF COc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C#N)cc2)C3)cc1 4237969 PXJWXXINGUJNAZ-UHFFFAOYSA-N 375.472 3.305 30 1 GGEF CCCCC[C@H](O)C#C[C@@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@H]2C(F)(F)[C@@H]1O 26404339 CBLJBAMYHQOPFV-GRLNALONSA-N 386.435 3.101 30 1 GGEF COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1 28098302 YZGUSJRDXUSEBT-MRXNPFEDSA-N 390.443 3.366 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@H]12 2356635491 ZSVSIVPCUGBQGA-DQIKEVKPSA-N 392.492 3.082 30 1 GGEF N#CCCNC(=O)CCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@H]21 96902098 JHIMOYUXPVLJRG-GOSISDBHSA-N 378.476 3.175 30 1 GGEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885397 GOKMIOBIUFJVGV-UHFFFAOYSA-N 379.243 3.223 30 1 GGEF COC(=O)c1oc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587890524 KZFIEJRGRTVGRX-UHFFFAOYSA-N 380.227 3.392 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C(=O)OCc3ccccc3)C[C@@H]1C#N)O2 587393222 GTCHOHHYOOQUCH-KSFYIVLOSA-N 391.427 3.073 30 1 GGEF N#Cc1c(Cl)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 33815984 CPZOONBRMDNULH-HKUMRIAESA-N 379.602 3.062 30 1 GGEF C#CCN(CC#C)c1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)[C@@H]1N2C 95555850 GYWASKSYPPTCSH-XMMPIXPASA-N 394.478 3.388 30 1 GGEF CCCCNS(=O)(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191171 QLDNDWFTNLPVOC-UHFFFAOYSA-N 384.461 3.092 30 1 GGEF Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587877632 QQBURKFDMGAGTL-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF COC(=O)c1cc(Br)c(O)c(C#Cc2cc(Cl)ccc2OC)n1 587910631 KZDGPOMJKXTMRH-UHFFFAOYSA-N 396.624 3.398 30 1 GGEF COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO 29135126 AFYFMFHIBYHSQH-UZLBHIALSA-N 389.835 3.146 30 1 GGEF COC(=O)C[C@H](C)C(=O)C[C@@H]1C(C)=CC(=O)[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC 2356615206 ZMRJLIHLGUOEPR-AINIZBMHSA-N 392.492 3.276 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@](C)(O)CC[C@H]2OC(C)=O 138349937 SXSOYTHMKCYVOO-BRKJLZHYSA-N 392.492 3.225 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)\C=C\C(O)=C1\C(=O)CNC1=O)[C@H]2C 238785805 WWRZQUIPJGHZFD-NAMNYEAZSA-N 387.476 3.122 30 1 GGEF CN=c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c[nH]1 587886981 YECHMAQWTWOTPL-UHFFFAOYSA-N 399.281 3.111 30 1 GGEF CCc1nnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12 587891044 KVNSYZGIXQMEMQ-UHFFFAOYSA-N 387.270 3.309 30 1 GGEF COc1cc2c3c(c1)O[C@](C=O)(Cc1cccc(Br)c1)[C@@H](C2)C3=O 587419036 RJRYPWSOXBHEFV-KXBFYZLASA-N 387.229 3.386 30 1 GGEF CC=C(C)[C@]1(OCC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32 2356581623 CYVHXUJNCFKTBE-ZJSIHAKPSA-N 388.460 3.224 30 1 GGEF COc1ccc(-c2ccc(-c3cccc(Cl)c3)n2CC(=O)N=C(N)N)cc1 29039990 HJGFJGWTTZDCIT-UHFFFAOYSA-N 382.851 3.284 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@]2(C)O[C@@H]2CC1 2356752614 CMMSHXJIVVKGEQ-KSCDAYEDSA-N 392.492 3.491 30 1 GGEF COc1cccc(F)c1-c1ccccc1/C=N/NCCN1CCC[C@@H](C(=O)O)C1 95593050 VJUFNSAQVQMYTA-NFXIUMSZSA-N 399.466 3.221 30 1 GGEF CCS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)c1 587917764 SLJGNJUKEQEHLU-UHFFFAOYSA-N 378.833 3.240 30 1 GGEF N#Cc1cccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587186508 VXPLFJAUSQSCQN-ZDUSSCGKSA-N 388.212 3.282 30 1 GGEF COc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1 1772655106 GIECHZOFWYCQBN-UHFFFAOYSA-N 393.420 3.179 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccccc1C#N)=CCC[C@@]1(C)O[C@@H]21 1857743656 AKNDREKQVLFGKE-QUZFRVLNSA-N 393.439 3.471 30 1 GGEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)C[C@@H]3N4)cc2)c1 100108523 PBECPCXXXJDBFX-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OCC)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 103554363 ILBHWUNTSALJSP-BKWKHBFISA-N 390.476 3.265 30 1 GGEF biogenic,in-vitro CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CN1CCO 2356847251 OVFLBUBMFUWQCS-ZSEKCTLFSA-N 391.895 3.006 30 1 GGEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 27557744 IVDPZUHWAICFCI-LLVKDONJSA-N 392.799 3.176 30 1 GGEF CO[C@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c2c1nc1ccccc13 13433014 RDUYTERZAINXAH-LJQANCHMSA-N 387.439 3.460 30 1 GGEF biogenic,in-vitro CC(C)(C)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1 222979057 WWBMGKPWIHUPNW-HFTRVMKXSA-N 380.496 3.347 30 1 GGEF COc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1 95561838 FIANZWLZJKAWLC-IBGZPJMESA-N 379.464 3.351 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2Oc2[nH]c(=N)c(C#N)cc21 587391456 UCWXUPKWBKKLAO-JOCHJYFZSA-N 384.395 3.271 30 1 GGEF CC(C)c1nn(C)c2c1[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)s1)NCC2 962915138 UFKLKNGRYPZPKB-GOSISDBHSA-N 387.358 3.139 30 1 GGEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1N 587877170 XLDUIZCVSNCHSK-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356611583 BNMPGZXXANYEBO-RNXXAXEJSA-N 388.460 3.414 30 1 GGEF COC(=O)[C@@]1(C#N)CC(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccc(OC)cc1 206021386 IWIXSRNLPWBVCV-GJULWVSJSA-N 378.428 3.413 30 3 GGEF C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1 7998361 ZNDLMMWGIFFBCM-FJTYRZEVSA-N 399.535 3.494 30 1 GGEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc(Cl)c1 103175742 QSYFAWJUGSHLIQ-DNTJNYDQSA-N 381.661 3.498 30 1 GGEF O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3cccnc3)cc1)C2)NO 28951911 IALIYKZOWZSJRW-UXBLZVDNSA-N 385.423 3.423 30 1 GGEF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)C1=O 64503982 WQGSTVFPWRFZTI-JOCHJYFZSA-N 395.409 3.289 30 1 GGEF C=CC[C@H]1C=C[C@@H](O/N=C(/C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1 73048778 ZNDLMMWGIFFBCM-OLEKMMKYSA-N 399.535 3.494 30 1 GGEF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc3c(C#N)cnn3c1C)CC2=O 587481654 HEHCMZJLOSNNGA-OAQYLSRUSA-N 376.416 3.448 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(=O)n(C(F)F)c1 587891536 ALFPOXGPMIQKBW-UHFFFAOYSA-N 385.197 3.261 30 1 GGEF CO[C@H](C)[C@]1(CC#N)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963185177 KPPFRDHCPPKWIF-SXKNGAHQSA-N 376.762 3.102 30 1 GGEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@@H](C)CC)[C@@H]1[C@@H]2OC(C)=O 14407352 RLFYIIYBXGSPOM-BKLQDSKKSA-N 392.492 3.432 30 1 GGEF endogenous,in-man O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O 101658912 VTECSBXIMQZMQA-OWBHPGMISA-N 385.173 3.119 30 1 GGEF C=CCN1CCN(/C(=N\O)c2ccc(C)nc2OCc2ccccc2F)CC1 72185931 XHLFDUXDGOFEOP-GFMRDNFCSA-N 384.455 3.048 30 1 GGEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1 82064487 YJLSWNUTBFAHCT-INIZCTEOSA-N 392.297 3.158 30 1 GGEF CC(C)NC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO 95898045 FHQNTJUBGIRGFL-FDFHNCONSA-N 379.504 3.389 30 1 GGEF CCOC(=O)c1cnc2c(C)cc(C#Cc3cc(Cl)ccc3OC)cn2c1=O 587912380 GKUPFFFXXDOIPG-UHFFFAOYSA-N 396.830 3.241 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1N 587917084 ACDULDWSKGRBMS-UHFFFAOYSA-N 384.604 3.330 30 1 GGEF N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1 13864329 UQMFUNLNAONENR-UHFFFAOYSA-N 377.488 3.488 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3cccs3)cn2)cc1O[C@H]1CCCNC1 1857565605 PNLWQRSPSHKBDQ-HNNXBMFYSA-N 378.461 3.346 30 1 GGEF Cc1ccc(NC(=O)/C(=N\NC(N)=S)[C@H](C#N)c2ccccc2C)cc1C 17191861 HUKGSFITHFXNIA-KJCFGCQTSA-N 379.489 3.047 30 1 GGEF CCCS(=O)(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1 40849098 XFWDISSTIWNAAX-VQHVLOKHSA-N 375.446 3.449 30 1 GGEF COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 101658833 IDNCAECPRUAUFO-SQFISAMPSA-N 388.301 3.464 30 1 GGEF N#CCn1c(=O)c(=O)n(C2CCN(C3CCCCCCC3)CC2)c2ccccc21 114074027 NDTRDFOMRIWMBU-UHFFFAOYSA-N 394.519 3.437 30 1 GGEF Cc1nccc(-c2ccc(C(=O)N3CCCCC3)nc2)c1C#Cc1ccc(N)nc1 202385439 DZKQMCBZTRIFTD-UHFFFAOYSA-N 397.482 3.455 30 1 GGEF C=C(c1ccc(C)c(O)c1O)[C@@H](C[C@@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C 238761335 GONLGJQVJGQQBZ-DSKWWVGFSA-N 378.465 3.473 30 1 GGEF CC(=O)OC[C@@H](O)[C@@]1(C)CC[C@@]2(C)[C@H](C1)C(=O)C[C@]1(C)C(C)=CC(=O)C[C@@H]12 238781946 HXBOHDLDWGUHDV-PQWFXDHLSA-N 376.493 3.238 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428788 QXLSONMBSNFLNI-JLHGSKIFSA-N 377.396 3.041 30 1 GGEF Cc1cc(N)c(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878348 YSPLPYVIJFMWGI-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF Cc1ccc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 103274003 OYADLMSDNWVWQC-UHFFFAOYSA-N 392.331 3.121 30 1 GGEF C#CCN(Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1)Cc1ccco1 20906046 BHVJMYLPOHGWIG-UHFFFAOYSA-N 396.878 3.348 30 1 GGEF CC[C@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1 35050407 WKVHKXPXRDHPQC-OAHLLOKOSA-N 375.494 3.470 30 1 GGEF CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1 1911578717 DKPKTCLHWHWWML-UHFFFAOYSA-N 376.478 3.318 30 1 GGEF Cn1c2ccccc2n2c3ccccc3c(=NCCCN3CCOCC3)c(C#N)c12 377843327 NYEYIAJOOCQNKS-UHFFFAOYSA-N 399.498 3.079 30 1 GGEF CC(C)c1[nH]nc(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880681 XQKMOWKREAJXAW-UHFFFAOYSA-N 394.258 3.249 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)O)c1 587904724 VMDCKRUPXPWEOL-GOSISDBHSA-N 383.831 3.324 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587385553 DMTPIRIOFCTIFI-HTAPYJJXSA-N 378.428 3.449 30 1 GGEF CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/CCCCCC(=O)O 1779849925 YOAZPQOJEZRHPJ-WBRURWICSA-N 381.469 3.473 30 1 GGEF Cc1ccccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)c(F)c1 13672901 FCNBHMLRGDXLKV-UHFFFAOYSA-N 381.498 3.081 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1ccccc1OCCF)C[C@H]2O 1857542004 FFCJXHYQEYMDJR-JOCHJYFZSA-N 383.463 3.377 30 1 GGEF CCC=CC[C@@H]1C(=O)C=C[C@]1(O)CCCC[C@@H](CCC(=O)OC)OC(C)=O 2356322300 OEOIZZLDMKHQHD-WAOWUJCRSA-N 380.481 3.274 30 1 GGEF CCCCCCCC=C[C@@H]1O[C@]23C(=O)O[C@]4(C[C@@H]2O)C[C@H](O)C[C@@H]4[C@@H]3C=C1C 2356409904 WLNUWQMGOYCODU-LBTQSFOASA-N 390.520 3.434 30 1 GGEF Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1 3955715 CWDRFXYVBOTXST-JOCHJYFZSA-N 391.475 3.057 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]12C 27554860 ZKZMDXUDDJYAIB-QZLKPZJXSA-N 378.509 3.434 30 1 GGEF COc1ccccc1-c1ccc(-c2ccccc2Cl)n1CC(=O)N=C(N)N 29039662 FKAIDBWUOWBJFM-UHFFFAOYSA-N 382.851 3.284 30 1 GGEF C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 34293420 RSSKZVHNFBBSSO-FUXBKTLASA-N 394.196 3.168 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1 149417305 OSDCIYPOSBDCJI-QHCPKHFHSA-N 387.439 3.097 30 1 GGEF C/C=C(/C)C(=O)O[C@H](CCC(C)(C)O)c1cc(O)c2c(c1O)C(=O)C=CC2=O 238787039 DVLUPVYLLRLAMD-YLBKJFSISA-N 388.416 3.135 30 1 GGEF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587243701 AHHJJFMCFJPINS-UHFFFAOYSA-N 382.383 3.446 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(COC(CN3CCCCC3)=CC1=O)CC2=O 587475602 QBQDNHYCPLVZFS-JOCHJYFZSA-N 385.460 3.018 30 1 GGEF C#Cc1cccc2c1[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(=O)N2 587796005 PMJPOOHEPPVJOP-APBUJDDRSA-N 385.236 3.299 30 1 GGEF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(C#N)cc(Br)c2[nH]1 587093798 GXZYEFIAAHNYKF-ZCFIWIBFSA-N 375.148 3.327 30 1 GGEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(C)C(=O)[C@H]1C#N 587484717 FXDAYDVZOIFMHT-ZHRRBRCNSA-N 376.412 3.322 30 1 GGEF C#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12 71295286 GOBYERFJMNPSFY-UHFFFAOYSA-N 390.453 3.045 30 1 GGEF Cc1ncccc1N/C(=N\C#N)N[C@H](NC(=O)Cc1ccc(F)cc1)C(C)(C)C 45505732 STCHVWBFGFCQKG-IBGZPJMESA-N 396.470 3.099 30 1 GGEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5cccc(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906637 JBCWXFLOLCJZRY-QTLGSODGSA-N 381.403 3.486 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn2c(Cl)ccnc12 587889440 WCVOGUCEVXGOEK-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF CN(C)/C=C1\C(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587332228 CTLOJFAROMZKCJ-IZTRUXSPSA-N 381.403 3.437 30 1 GGEF Cc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(CC#N)c(=O)c2)nc1 209427090 JCYQSIGNSDOJHL-MSOLQXFVSA-N 387.443 3.023 30 1 GGEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccn5)C[C@@H]3N4)cc2)cc1 100101686 SOJGVIAEHNGDQR-NUNAXRQHSA-N 380.451 3.200 30 1 GGEF C=C(CC=C[C@H](C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)C1=C(O)C[C@@H](C)OC1=O 2356538645 MFAWEONLRJRJLC-BKEDOTJMSA-N 394.464 3.094 30 1 GGEF CCCCCCCCCCNC(=O)Cn1cc(CCCc2c[nH]c(N)n2)nn1 64513768 ADBOIGAMDAGEON-UHFFFAOYSA-N 389.548 3.016 30 1 GGEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cc(F)ccc2F)C1 95594357 VZXRHZMRQAJWSG-IXBOPPFXSA-N 387.430 3.352 30 1 GGEF Cc1[nH]c(=N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881623 UARXEQWECSRUNW-UHFFFAOYSA-N 382.678 3.473 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1CCC[C@@H]2O 587887806 AVBHEXYRUOMEPV-IBGZPJMESA-N 389.282 3.469 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@@H]2O[C@@H]2CC1 2356333760 WEANQMQJACYEMJ-NYUBLWNDSA-N 378.465 3.100 30 1 GGEF CC(=N[C@@H]1C(=O)N(c2ccccc2)N(C)[C@@H]1C)c1cc2ccccc2oc1=O 2356314366 DVJAATZFODMYRL-QRWLVFNGSA-N 375.428 3.253 30 1 GGEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)CC[C@@H]3O)=CC2=O 14723465 CAEKPXPCBHMMGC-AWEZNQCLSA-N 378.380 3.187 30 1 GGEF biogenic COc1cccc2c(=O)c3c(OC[C@]4(C)CO4)cc(OC[C@@]4(C)CO4)cc3oc12 140069660 NTYQDZHWCMEGAD-FCHUYYIVSA-N 398.411 3.290 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1CCC(=C)[C@H](OC(C)=O)CC[C@]2(C)O 238755465 VEGIEKPNLCORMR-BHNQRHOYSA-N 392.492 3.225 30 1 GGEF COc1ccc2[nH]c(C)cc(=NN=Cc3cc(OC)c(OC)cc3OC)c2c1 299809280 LTIJPUGKPQSJFP-UHFFFAOYSA-N 381.432 3.446 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(=N)[nH]cc2C(=O)O)c1 587905362 RYKWPXVIXHOOIQ-UHFFFAOYSA-N 379.803 3.316 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)c(F)cc3[nH]2)C1=O 587039895 XDIIQSMTSJSETQ-LLVKDONJSA-N 384.230 3.257 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)N(C)C)c1 587918111 AUSFGEBGSGBKCQ-UHFFFAOYSA-N 379.865 3.007 30 1 GGEF O=C1C=C/C(=C\NN2CCN(C3c4ccccc4-c4ccccc43)CC2)C(O)=C1 13130216 ARMCUTFKLRDAAY-WUKNDPDISA-N 385.467 3.343 30 3 GGEF C=C(C)[C@@H](OC(=O)C=C(C)C)C(=O)c1c(OC)cc(OC)c2ccc(=O)oc12 137975895 DHOIEDGWWICFBO-HXUWFJFHSA-N 386.400 3.447 30 1 GGEF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C#N)cc2[nH]1 586937546 QDMZBHNLFFFWQZ-MRXNPFEDSA-N 386.502 3.207 30 1 GGEF N#Cc1cnn2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587585243 CVVZVZRVUDDLBY-PXNSSMCTSA-N 384.351 3.009 30 1 GGEF CCn1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587761376 AYQCVPJHYZYMJC-DIFFPNOSSA-N 377.261 3.496 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3ccc(F)cc3)cn2)cc1O[C@H]1CCCNC1 1857594074 JTHNQOYOKKXVMD-SFHVURJKSA-N 390.422 3.424 30 1 GGEF CC1=C(C(=O)OCc2cccnc2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 1857770959 ICILFDOJPPHSMA-OAQYLSRUSA-N 390.439 3.499 30 1 GGEF COc1ccc(-c2noc([C@@H]3C[C@@H](NCc4cccc(C#N)c4)CN3C)n2)cc1 2356497255 HRUZTNLBIVYXRG-QUCCMNQESA-N 389.459 3.152 30 1 GGEF C[C@@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860703 AGQQBDPTOFPFJY-JOCHJYFZSA-N 387.347 3.100 30 3 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCn3ccnc3)cc2)cc1 113411703 WHBMXMHGZSLLNN-IBGZPJMESA-N 387.483 3.429 30 1 GGEF C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cn2)CC1 62241937 JSGWRVWXKJDFER-UHFFFAOYSA-N 381.867 3.167 30 1 GGEF NC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1 29133267 IHAOAKQKZVQAQJ-UHFFFAOYSA-N 393.446 3.138 30 1 GGEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1Nc1cc(O)ccc12 2356486785 DOQZQYIDQPDFDY-AAIMPIBUSA-N 389.455 3.461 30 1 GGEF C=CCN1C(=O)[C@]2(C3=C(C(=O)c4ccccc4C3=O)[C@@H]3CCCN32)c2ccccc21 73295717 FQNGOFGOKADRKP-UQBPGWFLSA-N 396.446 3.268 30 1 GGEF COc1ccc(OC)c(N[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 45315087 GLAGCVLUFNSSLD-NRFANRHFSA-N 379.412 3.470 30 1 GGEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1-c1ccccc1 587881470 MOUZZFOREPGHCR-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF N#Cc1cc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2cc1C#N 587145451 YZWVLQMENTZOOR-AWEZNQCLSA-N 384.212 3.450 30 1 GGEF C[C@H](O)[C@@H](CC#CCCCC(=O)O)CCC[C@@H](O)COc1ccc(F)cc1 169316993 KPKAVUQNMDPCES-JENIJYKNSA-N 380.456 3.381 30 1 GGEF COc1cc(OC[C@@H]2CO2)ccc1/C=C/C(=O)c1ccc(OC[C@@H]2CO2)cc1 66251714 YZYBEIZCXZYDRY-PEABSYDSSA-N 382.412 3.147 30 1 GGEF CC(C)(C)OC(=O)N(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1 40487343 IDDWKZHPZSTGOP-UHFFFAOYSA-N 377.418 3.384 30 1 GGEF CC(C)=C1C[C@H]2[C@](C)(OC=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)CC[C@]2(C)CC1=O 238768567 ZECWNWQJWMQGJY-STNXNXRVSA-N 378.465 3.123 30 1 GGEF COc1ccccc1-c1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1 95896144 YNIGVYRTJSNRIP-SJBKTWHCSA-N 376.456 3.341 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587883028 SFJXSWBVHXEALC-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF CC#CC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206040088 XHNITJZUVWILRI-MDAIXWLXSA-N 378.516 3.309 30 3 GGEF CN(CC1CCCCC1)c1nc(C#N)ncc1C(=O)NCCc1ccccc1 40380056 UXDKVFLANDNUJE-UHFFFAOYSA-N 377.492 3.337 30 1 GGEF C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(F)ccc1O 49055722 BCVXXFSIEJKJNB-KTMXNEEYSA-N 395.228 3.237 30 1 GGEF C/C(=N\OCCO)c1ccc2ncc([C@H](C)c3cc4cccnc4cc3F)n2n1 96170387 GDAYFDQSHBRCBT-KGGZJZRKSA-N 393.422 3.301 30 1 GGEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccccn5)C[C@@H]3N4)cc2)c1 100106377 PFRBKMNQOAFONG-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF CCCCC[C@H](O)C#C[C@@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C(F)(F)[C@H]1O 253632794 CBLJBAMYHQOPFV-BSZMZTSVSA-N 386.435 3.101 30 1 GGEF C#CCNC(=O)Nc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428225 IVFONFIYWVZEJY-VGOFRKELSA-N 376.412 3.113 30 1 GGEF N=c1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2[nH]1 587888909 SFHHCPSCCJIKDC-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1N 587893152 MUYRUQKUTIJQJA-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF COc1nc(SC)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897145 VVJCXHXQBJIDNS-UHFFFAOYSA-N 396.299 3.224 30 1 GGEF COc1ccc(Cl)cc1C#CCc1cccc(C(=O)ON2C(=O)CCC2=O)c1 587898473 KTELHCBZUUSMDA-UHFFFAOYSA-N 397.814 3.164 30 1 GGEF C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H]1C[C@@H]4C(C)(C)CC[C@H](OC)[C@@]4([C@@H]1N(C)CC)[C@@H]3[C@H]2O 2356718427 VHNCOQUXBOPWJU-IITLOEPISA-N 389.580 3.082 30 1 GGEF CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@H]2[C@H](O)[C@H]1O 2356771385 WQHOJHWOTYEJBV-MYSKCLBBSA-N 390.520 3.028 30 1 GGEF C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)nc2s1 69063259 UGAWLNGDQSYNDJ-UHFFFAOYSA-N 385.449 3.086 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cnn(-c2ccccc2)n1 587877203 YEZCIQLAUJPFBL-UHFFFAOYSA-N 399.281 3.479 30 1 GGEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430519 VEMAPNJMWHQPBO-VGOFRKELSA-N 377.396 3.163 30 1 GGEF COc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893214 NPHBHLKCCBFUIF-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF CNS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)cc3C)c2O)cc1 13126135 JROURLOVPVXAMY-WSDLNYQXSA-N 398.488 3.162 30 1 GGEF C#C/C=C(\c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C 838587 LEOVSGGLBVOTQU-OVCLIPMQSA-N 383.448 3.409 30 1 GGEF N#CCCN1CCC(n2c(C[C@@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1 95562529 WKQIRKOOEYBXBJ-INIZCTEOSA-N 378.480 3.185 30 1 GGEF CCOC(CNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c[nH]1)OCC 587910364 XBKGTLUINIWWNW-UHFFFAOYSA-N 390.867 3.205 30 1 GGEF C=C(C1CCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@@H]2C1 2356365163 GOHSWGBXIWFSMW-QTTNWMCISA-N 377.573 3.175 30 1 GGEF C=CCN1[C@@H](CC(C)C)COc2cc(N3CCSCC3)ccc2S1(=O)=O 96020510 RXCLRJIOVFADIF-KRWDZBQOSA-N 396.578 3.224 30 3 GGEF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccccc1 26392990 DNJQGIWYIXPYOP-PXNSSMCTSA-N 396.512 3.157 30 1 GGEF CC[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@H](CC)[C@@H]2[C@H]1C(O)=C1C(=O)N[C@@H](C)C1=O 2356516077 KTPOKQIHMGTZDC-OMBRKTQLSA-N 375.509 3.148 30 1 GGEF COC1=C2CCCCC[C@H](O)CCc3ccc(O)c(c3)C(=C(OC)C1=O)C2=O 2356587415 JVNMAWOIOBZQLC-AWEZNQCLSA-N 386.444 3.060 30 1 GGEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1 27557429 GRJBQGUTNJMKRH-NSHDSACASA-N 392.799 3.176 30 1 GGEF Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2cccc3c2CCCC3)n1 72182978 UWSKJQDBEZABBD-FLFQWRMESA-N 380.492 3.444 30 1 GGEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O 44418107 AVBAOMTURCBMEG-XLMFOLKISA-N 391.420 3.326 30 1 GGEF CC(=O)NC(=O)[C@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccc(C(F)(F)F)cc1 95807818 MTAPZUWOPDHQJR-WPQADUEVSA-N 376.334 3.466 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)c(Br)cc3[nH]2)C1=O 587038083 CPUHKCMPXLGVKT-GFCCVEGCSA-N 380.267 3.426 30 1 GGEF CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1 4082881 YIPGIQLIWUZBEF-OEAKJJBVSA-N 392.459 3.137 30 1 GGEF CCO/N=C/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041251 LFLAFTJOXJJWMU-YCPBAFNGSA-N 399.454 3.434 30 1 GGEF CCNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72175273 SVGFYCLXABFAMK-UHFFFAOYSA-N 380.411 3.230 30 1 GGEF O=C(/N=C/c1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1 73169418 PXKHYFVPRUYTPD-OEAKJJBVSA-N 390.443 3.310 30 1 GGEF CN1C(=O)[C@@]2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N 95602520 BHAHIONIGQVZOZ-NRFANRHFSA-N 376.485 3.482 30 1 GGEF C=CC[C@]1([C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)C=CC1=O 105366164 JCRROBQLLRCCAV-BJKXHWDHSA-N 390.476 3.488 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587882484 BXQPBOCRVZICHI-UHFFFAOYSA-N 388.210 3.484 30 1 GGEF CCOC(=O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897768 SZWKLNBLQIGSGZ-UHFFFAOYSA-N 397.283 3.337 30 1 GGEF C=CCOc1ccc(C(c2oc(C)cc(=O)c2O)c2oc(C)cc(=O)c2O)cc1 1857653218 YQRFAPQVWGCSLL-UHFFFAOYSA-N 396.395 3.366 30 1 GGEF C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12 2356349213 XHBHYMSLBWDFRZ-PSVFENSKSA-N 378.465 3.352 30 1 GGEF CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@H]12)C3(C)C 2356418740 UYGFMYCDFZUFFD-WLCQMFGXSA-N 376.493 3.044 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@H]12 2356481197 HWDPMGWYCSSUGU-IJTCILJMSA-N 392.492 3.082 30 1 GGEF C=CC[C@]12C(=O)C=C3OCO[C@]34C[C@@]41[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356773273 VJYIUEFLOIAKCV-DVYCCXHJSA-N 382.412 3.320 30 1 GGEF COc1cc(CCC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)ccc1O 96906502 NCHPEAFMEVMOBI-WEVVVXLNSA-N 398.411 3.467 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1 587919424 OMRIQDPWNNQOGG-UHFFFAOYSA-N 386.860 3.490 30 1 GGEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)NO 101666160 FKKNUDQXXSMJHE-VCKYCXPWSA-N 375.381 3.237 30 1 GGEF C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O 72177574 RSINQGXSQGCKCI-MAUKXSAKSA-N 389.839 3.064 30 1 GGEF CCCCCCCCS(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2)C1=O 44118222 QJNWDEWPOBHONP-QGZVFWFLSA-N 381.494 3.226 30 1 GGEF CC(=O)NCCCOc1c(Br)cc(CC#N)cc1Br 207625242 KOXPCFWFUUKIBH-UHFFFAOYSA-N 390.075 3.183 30 1 GGEF O=C(O)C[C@@H]1SC(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O 1857560087 FLHNTXKNQKOYQV-XYHOIZSOSA-N 392.440 3.231 30 1 GGEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(OC)cc2)CC1 72182454 NVYQQSMDKWMSHS-NMWGTECJSA-N 399.447 3.212 30 1 GGEF CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O 71316222 JBLFDNYOVHQPIC-ZHZULCJRSA-N 384.274 3.304 30 1 GGEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](NCc2ccc(F)cc2)[C@H](F)C1 49034187 IMKUZWUGEOGWJS-SVCZWAIESA-N 381.426 3.439 30 1 GGEF COc1cc(CNCc2ccccc2)ccc1NC(=O)Nc1cnc(C#N)cn1 140059567 WGRDRFXQFCORPT-UHFFFAOYSA-N 388.431 3.291 30 1 GGEF CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587917282 FYUQTFCZMALCIV-UHFFFAOYSA-N 379.821 3.450 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC=O)(CNC(=O)OC(C)(C)C)O2 587386046 GSVUWAMROLYGRT-HXUWFJFHSA-N 376.453 3.175 30 1 GGEF CCOC(=O)C1[C@H]2CC[C@@H]1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 5842079 BWRSURNCUXHFCI-SOSAQKQKSA-N 376.369 3.270 30 1 GGEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1 13863199 LPWCNNQIMBYXCE-NSHDSACASA-N 392.799 3.176 30 1 GGEF N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21 4238336 VEPWJRQOYNGWBP-UHFFFAOYSA-N 383.411 3.346 30 1 GGEF C[C@@H]1CCC[C@H](N=C2NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)[C@@H]1C 1857610675 ZIPGMJXWYYGHJY-FMKPAKJESA-N 387.553 3.472 30 1 GGEF COC(=O)/C=C1/S/C(=N\C(=O)c2ccccc2)N(c2ccccc2OC)C1=O 169330519 GYMZFTKHAVKJSG-PUOVHNQUSA-N 396.424 3.028 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1CO 587880938 CUYUUIQATSCSSQ-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF N=C(N)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886446 QQQCXZCEYKXXRN-UHFFFAOYSA-N 375.259 3.009 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1[N+](=O)[O-] 587890030 LJVXUEMLWKSDBH-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(I)n1 587917692 PZXDSWFGMCEKLE-UHFFFAOYSA-N 384.604 3.330 30 1 GGEF CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\CCCCCC(=O)O 1779849922 YOAZPQOJEZRHPJ-RSZPVBOMSA-N 381.469 3.473 30 1 GGEF C[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](O)CC[C@]12C 2356444079 JCRLDSCFBFVIJA-ADHZYHSPSA-N 376.537 3.478 30 1 GGEF O=C(CCCCCN(Cc1ccccc1)C(=O)NC(=O)c1ccccc1)NO 38331465 BWWHWAGGQJPERW-UHFFFAOYSA-N 383.448 3.104 30 1 GGEF COC1=C2CCCCC[C@@H](O)CCc3ccc(O)c(c3)C(=C(OC)C1=O)C2=O 238751036 JVNMAWOIOBZQLC-CQSZACIVSA-N 386.444 3.060 30 1 GGEF COc1cc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)cc(OC)c1OC 96937771 YKVNMIVCSKCNNJ-QPJJXVBHSA-N 382.368 3.421 30 1 GGEF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC#N 13676593 UXZGGUFCNYTORD-IBGZPJMESA-N 379.460 3.429 30 1 GGEF Cc1c(/C=N/NC(=S)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 6520289 IMCUGMJGZBONBR-CIAFOILYSA-N 399.907 3.458 30 1 GGEF C[C@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 31483176 XMFOZWPYGNDNKK-JYJJNEMUSA-N 398.499 3.341 30 1 GGEF O=c1oc2ccccc2cc1-c1cs/c(=N\N=C/c2ccc(O)cc2O)[nH]1 72114856 WFXHDUZCMCCTCD-UKWGHVSLSA-N 379.397 3.196 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(C#N)cc1 82154636 YOGPXEPZNMGCTJ-UHFFFAOYSA-N 399.458 3.107 30 1 GGEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)C1CCOCC1 95872039 XMBBMDRUUDORIL-BHIFYINESA-N 380.488 3.249 30 1 GGEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 96937431 XIPCRMWPXWHXFY-ZQFPTXTCSA-N 378.509 3.002 30 1 GGEF CNc1ccc(C#Cc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc2C)cn1 202383901 LCVDFKDYWNKZHH-UHFFFAOYSA-N 377.469 3.297 30 1 GGEF N[C@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883864 BOMQYNRATALTNU-GOSISDBHSA-N 376.243 3.428 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2[C@H]1OC(C)=O 2356466508 ISHULZYKQRCMJB-FASAQXTFSA-N 388.416 3.351 30 1 GGEF C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356657408 FLIHMBQDBZWUAD-MCMPNJTDSA-N 386.444 3.101 30 1 GGEF N#Cc1ccc(CONC(=O)c2cc(Br)c(Br)[nH]2)cc1 71418560 YTCVYJJFJNFEBS-UHFFFAOYSA-N 399.042 3.273 30 1 GGEF CO[C@@](C)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1 146684138 KUQDIQPCRUIPEJ-QFIPXVFZSA-N 399.491 3.177 30 1 GGEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1[N+](=O)[O-] 587894304 XWPABTVMNVLFBW-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CC1=C(c2ccc3nc(CSc4ccccc4C#N)[nH]c3c2)NNC(=O)C1 586964713 KLYDSHOZFQLXLM-UHFFFAOYSA-N 375.457 3.482 30 1 GGEF CCOC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889882 DIIFMLZHVNCMNA-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN=c3[nH]c4ccccc4[nH]3)[C@@H]2CC1 1857626942 SCMAWHHPUCZFAU-NPFWDMOHSA-N 381.476 3.232 30 1 GGEF O=C(O[C@@H]1C#CCSCC#C/C=C\1)c1ccc2c(c1)C(=O)c1ccccc1C2=O 6004661 HPDKUMPHBWGGBY-WLHRWRHDSA-N 398.439 3.297 30 1 GGEF CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C 49626384 ZPQVWNYJHBIBBS-ICSRJNTNSA-N 390.524 3.300 30 1 GGEF CCCNC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1CO 95897885 AWRYHAWADZBOAG-PCCBWWKXSA-N 379.460 3.134 30 1 GGEF CCN1CCN(C)CC1=Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1 263590323 NPEFAIPQXBJTAS-UHFFFAOYSA-N 381.436 3.144 30 3 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C[C@H](C)O 587888951 TWUWCNUXJPFQTM-ZDUSSCGKSA-N 391.298 3.331 30 1 GGEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)CC)CC[C@@]2(C)C[C@H]1OC(C)=O 2356505377 CJFLOEYIQWKUBV-VZRKHXGSSA-N 378.465 3.496 30 1 GGEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H]1CO 95797696 PNKXBFTWOVMUMI-WTIAFYNJSA-N 387.483 3.336 30 1 GGEF CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(C2COC2)CC1 148066699 NMPSOSFVIOEGFH-UHFFFAOYSA-N 390.491 3.457 30 1 GGEF O=C1C(=Cc2ccc(N3CCN(c4ncccn4)CC3)cc2)C(=O)c2ccccc21 653861088 BALUHLXDWKRXCC-UHFFFAOYSA-N 396.450 3.266 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1O 587893249 OVAXLJVTLXVSES-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF CCOC(=O)c1nc(Br)cnc1C#Cc1cc(Cl)ccc1OC 587912911 BFPHDXGMRQGNEE-UHFFFAOYSA-N 395.640 3.478 30 1 GGEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccc(N)c21 587890346 BPQKWPYQUZKFOJ-UHFFFAOYSA-N 387.270 3.173 30 1 GGEF CCOC1=C(OCC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587801395 KZSJUHBFLYINAE-XLFHBGCDSA-N 384.245 3.185 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2Oc2[nH]c(=N)c(C#N)cc21 587391460 UCWXUPKWBKKLAO-QFIPXVFZSA-N 384.395 3.271 30 1 GGEF O=c1[nH]c2ccccc2nc1-c1ccccc1NC/C(O)=N/C[C@@H]1CCCO1 3045662 FWGRYWDVLJCIJI-AWEZNQCLSA-N 378.432 3.138 30 1 GGEF COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)c([N+](=O)[O-])cc1OC 169688668 NCIFBBVLZLZGLJ-KRWDZBQOSA-N 398.395 3.444 30 1 GGEF CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)[C@H](C(N)=O)C(C)=N2 169728261 SWMKDVDOUGHTGK-IAGOWNOFSA-N 378.432 3.008 30 1 GGEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860701 REBWGBABQKOFTB-HSZRJFAPSA-N 389.407 3.384 30 3 GGEF COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1 28105987 AYDNYRGVUVKXMA-UHFFFAOYSA-N 396.834 3.323 30 1 GGEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)CC(C)C 27621979 DTPGWSPAQUUEHB-OALUTQOASA-N 376.497 3.400 30 1 GGEF N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12 36126681 ZRXBCXGGXCXHCB-UHFFFAOYSA-N 394.425 3.318 30 1 GGEF in-vivo O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccccc1 35270777 ODBGQZOSULKBDH-OAQYLSRUSA-N 390.439 3.459 30 1 GGEF CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1 73195691 NNUQGANTDABHBL-GOSISDBHSA-N 378.494 3.017 30 1 GGEF O=C1NC(=S)N=C(O)/C1=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 84733813 IFGPJOCZQHBGKS-BJMVGYQFSA-N 380.400 3.476 30 1 GGEF CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21 95877907 AKDQVLRZZKCBPR-ZEYPLWLESA-N 378.447 3.312 30 1 GGEF COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccc(OC)cc3)S2)ccc1O 653737751 ROWWPTIZVWHHRQ-SXGWCWSVSA-N 384.413 3.079 30 1 GGEF CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426339 BNJWBKHHTCKANI-YVHKJVDXSA-N 377.396 3.052 30 1 GGEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3nc4ccccc4[nH]3)[C@@H]2CC1 1857626943 SOWFLOWFUXZOJV-RXDBNDCDSA-N 395.503 3.488 30 1 GGEF CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@H]12 100058720 CTPOHARTNNSRSR-UDZBSGPYSA-N 398.499 3.286 30 1 GGEF in-vitro C[C@@H]1CC(NCCc2ccccc2)=CC(=O)[C@H]1C(=O)NCCc1ccccc1 26674594 IDJZPJPXTCLKFY-JPYJTQIMSA-N 376.500 3.287 30 1 GGEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc(C)c(C)o3)S2)cc1 28888519 VXRXJXDCFPOCMP-DHDCSXOGSA-N 376.459 3.154 30 1 GGEF CC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C 140483678 HJHGIJNGBVVBMA-FOKHPXKDSA-N 376.493 3.258 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2ccccn2)c1 587885481 KJUVTFLLHHDWPN-UHFFFAOYSA-N 399.281 3.344 30 1 GGEF Cc1c(C(=O)c2cccc3ccccc23)n(CC#Cc2ccccc2)c(=O)[nH]c1=O 28652470 KEQYZGUZSXEICN-UHFFFAOYSA-N 394.430 3.281 30 1 GGEF CCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O 38155352 MBCYDVXEMDWKEJ-MRXNPFEDSA-N 380.466 3.240 30 1 GGEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@@]431)C2=O 71294458 XCRBRZWMQVMPIY-OJVGWFQVSA-N 396.439 3.461 30 1 GGEF biogenic,in-vitro CC(C)[C@H]1C[C@@H](COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1 220192832 UXFRLCSTYRJUCE-SIKLNZKXSA-N 390.483 3.420 30 1 GGEF COC(=O)c1c(F)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895578 HYWACLUOXPAGKU-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(-n3cnnn3)cc2[nH]1 586909642 HMOMEENFYNIUPQ-NRFANRHFSA-N 394.479 3.188 30 1 GGEF C#CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CC3)cc1 1545272 QAFIKBJSAZTLCJ-HNNXBMFYSA-N 389.455 3.067 30 1 GGEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCC3CCCCC3)n2)o1 28759497 SRMCGDYHLYNYKR-UHFFFAOYSA-N 375.498 3.155 30 1 GGEF N#Cc1nc(NCc2cccc(-c3cccs3)c2)c2ncn(CCCO)c2n1 40431247 NHSUTAMAYPVEKR-UHFFFAOYSA-N 390.472 3.421 30 1 GGEF COc1ccc(OC)c(NC2=CC(=O)c3c(c(C)nc4c3C(=O)CCC4)C2=O)c1 101895743 LSKGQYVXNJJLFL-UHFFFAOYSA-N 392.411 3.301 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(C)=O)=C1C[C@H](OC(=O)/C(C)=C\C)C(=C)[C@@H]12 238754477 XIQWDHNAEDDDOI-IGXIHRKYSA-N 386.444 3.192 30 1 GGEF NC(=O)c1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877733 TUKFSPOWLCPFOB-UHFFFAOYSA-N 395.673 3.456 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCCO)cc1 587885987 HSUWYULIRRYSHN-UHFFFAOYSA-N 392.282 3.465 30 1 GGEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)NCCc2c(C)ccnc21 963094447 YAWVQSCQLPZZTL-VWLOTQADSA-N 381.479 3.191 30 1 GGEF COc1cc(OC(C)=O)cc2c1C(=O)/C(=C/c1ccc(OC(C)=O)cc1)CO2 1857570873 RDJXUMPSDVGEPC-OVCLIPMQSA-N 382.368 3.205 30 1 GGEF CC=CC=CC=Cc1cc(O)c2c3c1C1=C(CO[C@@H](CO)C1)C(=O)[C@@]3(C)OC2=O 2356664946 ORBXWZSWCVYENA-FATZIPQQSA-N 394.423 3.041 30 1 GGEF CC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 72108922 UYGFMYCDFZUFFD-AHUQOVQWSA-N 376.493 3.044 30 1 GGEF C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O 38558385 SCABSDJTZPTGMT-OYYQNHAWSA-N 392.492 3.273 30 1 GGEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CC2)[C@@H]1CO 95869326 PNKXBFTWOVMUMI-VJBMBRPKSA-N 387.483 3.336 30 1 GGEF CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1 95898085 DGEMMPDKDCWCNC-BHIFYINESA-N 376.431 3.326 30 1 GGEF COC(=O)c1occc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874911 JVFGWOOPRJMPFE-UHFFFAOYSA-N 380.227 3.278 30 1 GGEF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1C 587651790 ZUJBKSLVDQNYMM-UHFFFAOYSA-N 385.445 3.232 30 1 GGEF C[C@]1(CSc2nc(=N)c(C#N)c[nH]2)NCCc2c(Cl)cc(Cl)cc21 963104148 HGKWJOHIQRVECU-MRXNPFEDSA-N 380.304 3.221 30 1 GGEF CC(=O)N=C1C=C(C)C2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C(C)=C1 962972402 USKRXEMOSDPFHL-FUKCDUGKSA-N 394.805 3.306 30 1 GGEF O=C(NO)[C@@H]1COC(c2ccc(OCc3ccccc3C(F)(F)F)c(F)c2)=N1 13474904 IAFKXZUKEUBOKU-AWEZNQCLSA-N 398.312 3.074 30 1 GGEF C=CCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4 13652370 VUSLGSIKCKVEDQ-WOJBJXKFSA-N 393.395 3.096 30 1 GGEF CC1(C)OC[C@@H]([C@@]2(C)CC[C@H]3[C@]4(C)C[C@H](O)C[C@@](C)(CO)[C@H]4CC[C@@]34O[C@H]42)O1 1857564320 NTMRIADIJNIKAY-OORVUAPOSA-N 394.552 3.261 30 1 GGEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 1857616270 MVSNUOQYIMBCLK-ONASJRRNSA-N 390.520 3.412 30 1 GGEF O=C(O[C@H]1C#CCSCC#C/C=C/1)c1ccc2c(c1)C(=O)c1ccccc1C2=O 6576072 HPDKUMPHBWGGBY-WJCMJQHKSA-N 398.439 3.297 30 1 GGEF C=C1CC[C@H]2[C@@H](C=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C2(C)C 1911574177 XLLDUOVKRYWTKD-MFKWGIFDSA-N 378.465 3.350 30 1 GGEF CC[C@@H](O)c1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1 43151351 YHIWRNUXTCDIEZ-HXUWFJFHSA-N 393.468 3.286 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c2ncccc12 587889083 VCPCZVRISHWPEC-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF O=C1C[C@]2(COC(CN3CCCCC3)=CC2=O)Oc2c1ccc1c2CCCC1 587515284 RRFGZOGSRPTCDA-HSZRJFAPSA-N 381.472 3.239 30 1 GGEF N#Cc1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587184707 UQGBSNXPRXLOTO-ZDUSSCGKSA-N 388.212 3.282 30 1 GGEF N#Cc1ncc(F)c(N(CCC2CCOCC2)Cc2ccc3c(c2)OCO3)n1 1772623776 WXIXXZRRJPXTBZ-UHFFFAOYSA-N 384.411 3.039 30 1 GGEF C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1 13864528 HEXQQYAWGOWNGP-UHFFFAOYSA-N 397.500 3.179 30 1 GGEF C=C(c1ccc(C)c(O)c1O)[C@H](C[C@@H](O)C(C)(C)OC)OC(=O)C(C)=CC 2356434837 GONLGJQVJGQQBZ-DLBZAZTESA-N 378.465 3.473 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@](O)(C(C)C)[C@H]12 2356540417 WVPPLOSRTXOZAP-SKQVIJGQSA-N 394.508 3.161 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356634595 KFHRWZQCLONLCX-LXIBVNSESA-N 390.476 3.001 30 1 GGEF COCCN[C@H](C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905714 FTYACICUILTTAM-FQEVSTJZSA-N 387.863 3.199 30 1 GGEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884530 MDHCCTIVTPEJOG-UHFFFAOYSA-N 376.239 3.490 30 1 GGEF C[C@H]1C[C@H](C)CN(CCN(CCNCC(C)(C)S)CC(C)(C)S)C1 28705882 LMQMLNOIZPXGBV-IRXDYDNUSA-N 375.692 3.273 30 1 GGEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356608987 LFEWQPDIOATPMH-QBRMNGNZSA-N 376.493 3.308 30 1 GGEF CCn1c(O)c(C(C)=NNC(=S)Nc2ccccc2)c(=O)c2ccccc21 2356845941 OIYFBWYVONQFLX-UHFFFAOYSA-N 380.473 3.438 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1 95897882 SBKQYWOTNLCGOO-YPAWHYETSA-N 387.414 3.380 30 1 GGEF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)cc(Br)c2[nH]1 587277554 YCJUDRGYMOYMPI-MRVPVSSYSA-N 375.186 3.105 30 1 GGEF COC(=O)c1nc(Br)cnc1C#Cc1cc(Cl)ccc1OC 587913368 REOQSYBXMGZDFI-UHFFFAOYSA-N 381.613 3.088 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1NC(=O)[C@H]1CCC(=O)N1 587899587 DJZZCZSOGSLZGJ-GOSISDBHSA-N 382.847 3.274 30 1 GGEF CCO/C=C(\C(=O)C(F)(F)F)[C@]1(C(F)(F)F)NCCc2c(C)ccnc21 963070120 FDESGXDIVAWZCL-ZHZWZMEUSA-N 382.304 3.345 30 1 GGEF COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N(N(C)C)C(=N)[C@@H]2C#N)ccc1O 169690080 LASRMRYEXLSWMF-ACJLOTCBSA-N 382.464 3.037 30 1 GGEF Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1 145552196 GPAJMPPOAYJSIV-HNNXBMFYSA-N 385.475 3.491 30 1 GGEF O=C(CCC1=CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)NO 95576986 DVYWCDJOAHDFDQ-UHFFFAOYSA-N 396.287 3.278 30 1 GGEF CCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939262 BRCOPXMTARZZEP-CSKARUKUSA-N 394.541 3.171 30 1 GGEF COC1=C(OC)[C@@]2(C=C(C)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587806378 AEZJEEWJWWBDJY-MGNBDDOMSA-N 396.256 3.351 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([C@H](CC(=O)O)C(=O)O)ccc1OC 587900522 OIKCSSMMQHBUBC-INIZCTEOSA-N 388.803 3.400 30 1 GGEF N#Cc1cccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 1259122446 KYOKHEKCNCQVCI-YVNJGZBMSA-N 397.544 3.142 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OC)(C=C3C)[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356287591 MEANJZNKYIPBNJ-TZZQWLEDSA-N 376.449 3.080 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2ccncc2)c1 587885960 XRGNTTLPVOJPKG-UHFFFAOYSA-N 399.281 3.344 30 1 GGEF C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](C)S)Cc1ccc(-c2ccccc2)cc1)C(=O)O 1772642967 RTNYNKKYGNTNNV-QMTMVMCOSA-N 399.512 3.379 30 1 GGEF CCOC(=O)CN(c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 13559532 PPDXCJJGCZHNFV-NHCUHLMSSA-N 380.444 3.201 30 1 GGEF N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCNCC4)cc3)nc2c1 66112532 QZIOZFFODJNPBF-UHFFFAOYSA-N 376.416 3.074 30 1 GGEF C#CCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O 61944700 GLIQSQURZJKDFU-UHFFFAOYSA-N 378.247 3.379 30 3 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]21C 2356519811 PXDWHOGTDYNMHZ-GIUFHXCASA-N 388.460 3.369 30 1 GGEF N#Cc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1 144169193 IUHYCCGECSRXBI-UHFFFAOYSA-N 384.487 3.398 30 1 GGEF N[C@@H]1CCOc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888420 MHRVASXAZSFWOH-GOSISDBHSA-N 389.282 3.486 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1S(N)(=O)=O 587913990 RMDGSEGBAYQBRO-UHFFFAOYSA-N 389.782 3.415 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1[N+](=O)[O-] 587896028 MTLRIQUVQSVULV-UHFFFAOYSA-N 382.178 3.146 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(n1)NC(=O)CO2 587913591 YCHQLJJVVAWYIT-UHFFFAOYSA-N 393.624 3.237 30 1 GGEF CC(C)c1cc(CNC(=O)c2ccc(C#N)c(OC3CCN(C)CC3)c2)on1 1772629712 BELWYPHIWGNHNP-UHFFFAOYSA-N 382.464 3.073 30 1 GGEF C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356611361 UEYXHFVQQGVQGL-QWXBGOETSA-N 376.449 3.058 30 1 GGEF O=S(=O)(CC/C(O)=N/c1ncc(Br)s1)c1cccs1 34858076 LBBOIWQWVNQUOO-UHFFFAOYSA-N 381.298 3.419 30 1 GGEF CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 653791423 WUJRZUJJQZMYBN-INIZCTEOSA-N 380.366 3.480 30 1 GGEF N#Cc1cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2cc1C#N 587163065 ZTRHCPGPKORGES-UHFFFAOYSA-N 377.770 3.406 30 1 GGEF Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)cc1/C=C/C(=O)NO 13643588 BJYMCHPKQZHUDX-UTHJXJOOSA-N 375.222 3.202 30 1 GGEF CCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)[C@@H](C#N)C(=N)O2 169691117 WCSRDBRGZLSPOG-HNNXBMFYSA-N 393.447 3.152 30 1 GGEF CC1=C(CSC(=S)N2CCN(C(C)C)CC2)C(=O)c2ccccc2C1=O 1857638026 BHZMHUYXRNAXJS-UHFFFAOYSA-N 388.558 3.426 30 1 GGEF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCC#N 4055599 WFZSYTYPPTYJOJ-HKUYNNGSSA-N 383.835 3.470 30 1 GGEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(-c2ccc(O)cc2)c2ccccc12 101704859 WLEUVZZOASJHEG-JXMROGBWSA-N 377.396 3.441 30 1 GGEF Cc1ncccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473198731 VMJVGDGYNPKXQL-UHFFFAOYSA-N 384.392 3.389 30 1 GGEF CN(Cc1nc2cc3ccccc3cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929207 RKWQQLQJFLMWDX-UHFFFAOYSA-N 376.441 3.408 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(cnn2CO)c1 587884631 OYRKNTDIVIOAJQ-UHFFFAOYSA-N 388.254 3.003 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1F 587892585 AVKRUKDYZNAVEO-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF C[C@](CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O 169708132 DFONFIUQWKAIFV-SFHVURJKSA-N 381.881 3.248 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](CCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@H]13 2356786931 TUWIOVPLTXSCOF-KHZGBZNMSA-N 388.460 3.282 30 1 GGEF CN1CC[C@H](N(C)c2nc(N(C)CCC#N)c3sc(C(C)(C)C)cc3n2)C1 1911577896 IIIBKWKCKFKYOT-AWEZNQCLSA-N 386.569 3.479 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1 82132888 OFJQCHLREBEHNV-UHFFFAOYSA-N 388.475 3.403 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1 43024266 KMXSIXIXRFATQL-CDLRVAAGSA-N 390.476 3.352 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2nccs2)c1 587897980 ALXYKTQGIMVUFW-UHFFFAOYSA-N 391.283 3.346 30 1 GGEF O=C(O)CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885616 AEAHUFVJBKEDBE-UHFFFAOYSA-N 391.254 3.200 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)ncnn2c1 587888961 UOUKCJYHKIYOBM-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF CCOc1ccc([C@@]2(C=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587443996 XRSWNWOVGSNTDE-OPAMFIHVSA-N 382.412 3.334 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)C3=CC[C@@]21C 2356496602 LKDBMCQRUCJSIR-DRAPOSMRSA-N 386.444 3.289 30 1 GGEF O=C(Nc1ccc(CCCn2cnnn2)cc1)C(F)(F)C(F)(F)C(F)(F)F 28091996 HCRCIBRUUPXTFK-UHFFFAOYSA-N 399.270 3.077 30 1 GGEF C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 38394565 POVHJBCPTKTTDX-WPPNPWJKSA-N 394.196 3.168 30 1 GGEF CO/N=C(/N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)cc3)s2)cc1 49784148 IOHKPFMCWNMTJW-UHFFFAOYSA-N 381.461 3.011 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(COC(C)=O)O1 195516526 KMXSIXIXRFATQL-QBYSIUCMSA-N 390.476 3.352 30 1 GGEF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263746 ODYKPZZGVUFAGI-IEBDPFPHSA-N 380.326 3.114 30 1 GGEF COCCN[C@@H](C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905715 FTYACICUILTTAM-HXUWFJFHSA-N 387.863 3.199 30 1 GGEF O=CCc1ccc(C[C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962999287 VJUUGDZJKFGGDQ-HZPDHXFCSA-N 379.790 3.242 30 1 GGEF N#Cc1ncc(Nc2ncc(-c3cccc(F)c3)cn2)cc1O[C@H]1CCCNC1 1857566876 JSWJLERLQUMRQX-SFHVURJKSA-N 390.422 3.424 30 1 GGEF C=CC[C@]12C[C@]34OCOC3=CC(=O)[C@@]41[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356420548 FQBJZTADXLWGBG-HXINJVEPSA-N 382.412 3.320 30 1 GGEF O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO 100850438 PDIYZRMQLKPNAP-RMKNXTFCSA-N 386.351 3.025 30 1 GGEF COc1cccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)c1 29038257 ZIWCYJBBQMKDRL-ANDUYWROSA-N 383.429 3.008 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@@](C)(O)CC[C@H]2OC(C)=O 2356616233 SXSOYTHMKCYVOO-DZKVBSAQSA-N 392.492 3.225 30 1 GGEF C[C@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@H]2CCCC[C@H]12)C(=O)O 34804283 UGIUMAONBACZQP-KHLSURCVSA-N 391.464 3.095 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc([N+](=O)[O-])c1O 587891601 BPPUVNBGFIGTBB-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1ccc(OCCF)cc1)C[C@@H]2O 1857543133 MSJDRICMLZFMPB-QHCPKHFHSA-N 383.463 3.377 30 1 GGEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](CN)C2=C(CCCC2=O)N1 1857563773 QHCGXFLFTWVLMR-NSHDSACASA-N 380.275 3.391 30 1 GGEF CCCOc1ccc2nc(-c3ccc(OCCOC)c(OC)c3)c(C#N)n2n1 72173155 LCXNQQPGNWARFN-UHFFFAOYSA-N 382.420 3.091 30 1 GGEF C=C(C(C)=O)[C@@H](C)CO[C@H]1O[C@]2(C)O[C@@H]([C@H](C)C(=C)C(C)=O)OC[C@@H]2[C@H]1C 238768741 SRGOTLJVNAXXBC-LGXKAWBMSA-N 380.481 3.263 30 1 GGEF N#Cc1n[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888736 MYBBPPQWTXPBKQ-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF N#Cc1c(N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894219 DIOLTCLPHVDQTG-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(N)cc3)cc2)nc1C 1857533608 SQQJASKIJNRTGG-VULFUBBASA-N 388.500 3.308 30 1 GGEF C[C@H]1CCC(/C=N/c2ccc(C(F)(F)F)cc2)=C2NC=C(C(=O)O)C(=O)N21 100771014 BMVDCEBYLUAMQR-ATYVMVDZSA-N 379.338 3.202 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]12 2356494599 JBDONQKFZUGHPT-YDRVBMSGSA-N 386.444 3.046 30 1 GGEF CC[C@H](C)C=C(C)C=CC=CC(=O)[C@@H]1C(=O)[C@@H](c2ccc(O)cc2)CN(O)[C@@H]1O 2356838206 LREHMUMCFOZCBV-VXCCAGOSSA-N 399.487 3.358 30 1 GGEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@H]1O 35086310 YRPPVUYTLWMKBK-XUQGAWNHSA-N 378.509 3.100 30 1 GGEF COc1ccc2c(c1)n(O)c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O 139319315 YOSKXLSMMVLWHK-UHFFFAOYSA-N 378.286 3.239 30 1 GGEF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 40812829 KBDBECGVTNGPEN-PLOVCHRTSA-N 385.548 3.133 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)c1ccccn1 95600718 VXLVCMBFNRIAOQ-BDTNDASRSA-N 387.414 3.380 30 1 GGEF Cc1c([N+](=O)[O-])cnc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881671 WDOXWYUZXRMLJN-UHFFFAOYSA-N 394.214 3.021 30 1 GGEF C[C@@H](O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F 587896601 UYXKVIICKXHCCH-LLVKDONJSA-N 381.234 3.291 30 1 GGEF N#Cc1ccc(-n2cc(C(=O)OC3C[C@H]4COC[C@@H](C3)N4)c3ccccc32)cc1 1772606979 QAXBYMRZORRAHL-JJTKIYQPSA-N 387.439 3.178 30 1 GGEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(C(=O)NO)cn2C 1857556580 OLZSZBXWIHTXMO-UHFFFAOYSA-N 382.416 3.385 30 1 GGEF CCCc1cnc(N2C[C@H](S)C[C@@H]2CNCc2cc(F)ccc2F)nc1 28522949 TZPQMHFSXQOAEF-IAGOWNOFSA-N 378.492 3.374 30 1 GGEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc5c(cc4[C@@H]2C3=O)OCO5)O1 59729280 GMPWOFIFBQYNHH-BEVDRBHNSA-N 378.380 3.415 30 1 GGEF biogenic CCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1 72283426 WEVWRPXHJVCSKX-UHFFFAOYSA-N 384.542 3.458 30 1 GGEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)Cc3cccnc3)[C@@H]2CO)cc1 95667537 RSINUFHUWWCRHI-OYRHQHFDSA-N 397.478 3.479 30 1 GGEF CO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3Cl)on2)cc1 103228014 FECASTBMJYUDML-UHFFFAOYSA-N 399.838 3.195 30 1 GGEF N#Cc1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587184706 UQGBSNXPRXLOTO-CYBMUJFWSA-N 388.212 3.282 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(N2CCN(C)CC2)c2c(n1)CCCN2 587912947 BZNVIAXISOBOCH-UHFFFAOYSA-N 396.922 3.253 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@@H]4O[C@]4(C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1O 2356569475 YEWVEDIZFROACO-ZSIQPENOSA-N 378.509 3.242 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)CC=C(C)C)C1=O 6066986 HVPDKSONVUABMQ-OFERSUALSA-N 386.444 3.447 30 1 GGEF in-vitro CN/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@]1(C)CC(C(F)(F)F)=NN1 28821056 WADHXQUGXSYCSH-ZDUSSCGKSA-N 377.292 3.497 30 1 GGEF CC(C)=C1C[C@H]2[C@](C)(OC=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)CC[C@]2(C)CC1=O 2356532839 ZECWNWQJWMQGJY-HIGWCYHKSA-N 378.465 3.123 30 1 GGEF C=C[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356680195 YLQUEZKRWSZMBS-QIIPPGSGSA-N 382.460 3.298 30 1 GGEF CC1=C2OCCCCCN3C(=O)[C@@](O)(c4cc(Cl)ccc43)[C@]2(C)SC1=O 71319268 NTVOMOYEEPUNQJ-MOPGFXCFSA-N 393.892 3.381 30 1 GGEF CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccc(OC)cc2)[C@@H]1CO 95667797 UFEZKVQLSJGZLO-QHAWAJNXSA-N 379.460 3.134 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O 473171628 TWWLJWGXKQAITK-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(CS(=O)(=O)[C@H](C)C(=O)O)c1 587917881 UYONKYFXQSWDPV-CYBMUJFWSA-N 392.860 3.136 30 1 GGEF CCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890904 YTPYTDXKXVKXBD-UHFFFAOYSA-N 393.270 3.437 30 1 GGEF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(OC)c(C(=O)c2cccc(C#N)c2)c1F 1772642349 LOCBNTMEKMFBIN-SUMWQHHRSA-N 397.450 3.242 30 1 GGEF O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1 13779787 SKDNVHHXHPMJHN-PMACEKPBSA-N 397.544 3.331 30 1 GGEF C#CCN(C(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1)C1CCCCC1 15075775 KVXFGZUHUDMORU-IBGZPJMESA-N 384.495 3.401 30 3 GGEF C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Br)ccc1O 49066801 KOMCJIBCESFJKE-VURRPDKYSA-N 377.238 3.098 30 1 GGEF O=Cc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587891027 KEYFBSLQFDPTAC-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF CCc1nn2c(/C=N/N=C3NC(=O)[C@@H](CC)S3)c(-c3ccccc3)nc2s1 1857618106 DQRQQVQXNQDJOT-BUESGFEBSA-N 398.517 3.352 30 1 GGEF CC(=O)OC[C@]1([C@@H]2C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@@]34C)O2)O[C@H]1CO 2356336039 GWONDNYOBDCCGQ-LGOXWGFVSA-N 380.525 3.470 30 1 GGEF N#Cc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1 103247925 UDGBSSQOXQPGCS-NHCUHLMSSA-N 391.471 3.442 30 1 GGEF C/C(O)=N\CC/N=C(\O)[C@@]1(C)Cc2c(-c3cccc(C(=N)O)c3)ccnc2O1 61903979 YUQRCFUDNNBIDV-HXUWFJFHSA-N 382.420 3.258 30 3 GGEF CC#CC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C 72177110 SGRHGLOIUFUQPO-UHFFFAOYSA-N 387.443 3.188 30 1 GGEF N#Cc1cc(Cl)c2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587202675 KLQDJQRNZXUDPM-OAHLLOKOSA-N 398.806 3.010 30 1 GGEF CC(C)/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C(C)C)cc2)cc1 169329521 JQGFUUWUJADAJT-UHFFFAOYSA-N 395.511 3.209 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N(C)[C@H]2CO 95878675 RNDVKKCVXISTNQ-APTRMMRNSA-N 392.474 3.336 30 1 GGEF CC[N@@+]1(C)CC2=C(C1)/C(=C(/N)O)C(=NC(=O)Nc1ccc(Cl)cc1)S2 1772650907 ORJUZWXLUFPOJA-JOCHJYFZSA-O 379.893 3.480 30 1 GGEF O=C(O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C/c1ccc(O)cc1 13913609 UGVOYXYFLWZKOM-MJLPGFBBSA-N 376.408 3.160 30 1 GGEF endogenous,in-man COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 103993790 CKZVGPRIRMJPOL-ODXGNSPJSA-N 399.443 3.471 30 1 GGEF C[C@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)N(C)C 113412331 AVAHMYWAKZZMQT-MRXNPFEDSA-N 378.476 3.010 30 1 GGEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)CC1 72184016 INUIIAYMXIBIGL-NKFKGCMQSA-N 387.411 3.342 30 1 GGEF C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12 71295063 CSZHNKILGMSWKB-UHFFFAOYSA-N 380.404 3.188 30 1 GGEF COc1cc(/C=C\C(O)=C\C(=O)C[C@H](O)c2ccc(O)c(OC)c2)ccc1O 212559347 HBIQXNIGKLGXTQ-AWCYTPNNSA-N 386.400 3.263 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCCC[C@@H]2C(N)=O)c1 587904730 VOBPFRRMMKPPTG-LJQANCHMSA-N 396.874 3.228 30 1 GGEF Cn1cc(-c2cccc(C#N)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205428486 NWRHDFNHLJGYFM-UHFFFAOYSA-N 395.469 3.369 30 1 GGEF CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C/C=[N+](/[O-])CC 1857576638 IOIWADBXUKJINH-FAJPSLRUSA-N 376.497 3.346 30 1 GGEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]12C 2356423608 HSSQDYHMGNIPPC-UDPLQGRNSA-N 396.524 3.241 30 1 GGEF COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCO)cc1 61969016 YONQZKJGIIEZIF-UHFFFAOYSA-N 380.396 3.220 30 3 GGEF CCOc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2ccc(OC)cc12 28770104 AHVDOZRFBYRTKI-UHFFFAOYSA-N 378.392 3.187 30 1 GGEF C=C[C@@H](OC(=O)C(C)(C)OC(C)=O)c1ccc(OC(=O)C(C)C)c(OC)c1 2356678099 RUTOUNDLQIWECU-OAHLLOKOSA-N 378.421 3.369 30 1 GGEF COc1ccccc1CCNCc1ccc(-c2ccc(C(=O)NO)s2)nc1 40766985 SNEORBKNQFKYHW-UHFFFAOYSA-N 383.473 3.270 30 1 GGEF CCOC(=O)C[C@]1(CS)N[C@H](C)Cc2cc(Br)c(F)cc21 587842904 HDVAWPKGBUXTIQ-RFAUZJTJSA-N 376.291 3.201 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c12 587913975 RBQPAGFSDUPFEX-UHFFFAOYSA-N 394.736 3.297 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(n1)CCCN2 587888747 RZWVURICKFEOCH-UHFFFAOYSA-N 399.281 3.329 30 1 GGEF CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 27625138 IMAAXFDGDRKJNX-SFTDATJTSA-N 396.487 3.254 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@@H]3CO)cc2)cc1 95896188 KYXPIIUGPSOMRQ-VSKRKVRLSA-N 376.456 3.341 30 1 GGEF CCOC(=O)c1c(N)sc(/N=C/c2ccc(OC)cc2)c1C(=O)OCC 299835022 VDKJOPQPUWUXKQ-KEBDBYFISA-N 376.434 3.443 30 1 GGEF COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2 653871530 HXQGOXYMNOCPIV-UHFFFAOYSA-N 396.378 3.181 30 1 GGEF C=C(C)C(=O)OCCOC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521708 JDOFVRZGWNEUKE-QFIPXVFZSA-N 386.444 3.342 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@@](O)(COC(C)=O)CCC=C(C)CCC=C3C 2356535646 GLJMBPCZLHLZOZ-JPVHLGFFSA-N 390.476 3.003 30 1 GGEF COc1cc(C#N)c(OC)n1-c1cc(Br)cnc1Br 587941357 SYUBZQSQZXSHOF-UHFFFAOYSA-N 387.031 3.286 30 1 GGEF COc1c(N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894619 RHZBSBLDUFVEDP-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF N#Cc1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888911 SFKSKHAWNISJDR-UHFFFAOYSA-N 383.238 3.452 30 1 GGEF COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)C3)c2cc1OC 14956426 NTEXFXNCMHODER-OAHLLOKOSA-N 376.416 3.176 30 1 GGEF COc1ccc(N2C(=O)CN(Cc3ccc(F)c(C#N)c3)C2=S)cc1Cl 1857762581 QZZSBRMKFJXYFC-UHFFFAOYSA-N 389.839 3.493 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3Cc4ccccc4C3)nc2)cc1 113412380 ZRLRWIWACMRNFA-SFHVURJKSA-N 396.494 3.464 30 1 GGEF C=C(C)[C@H](CCC1=C[C@@H](CC(C)=O)OC1=O)Cc1oc(C=O)cc1C(=O)OC 2356794468 HXBPGMSZYJJGNZ-GDBMZVCRSA-N 388.416 3.225 30 1 GGEF CN(Cc1nc2cc(C#N)cc(Cl)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170953 VOMVBRBEZBILOW-UHFFFAOYSA-N 378.816 3.048 30 1 GGEF N=c1cc2cnccc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587890081 OIHVWANMSVSNOB-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587731045 HFPFVXFVLGSLGT-ZMNCSTGQSA-N 383.261 3.431 30 1 GGEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21 169305380 FIEGXBKFPJWUIV-UHFFFAOYSA-N 389.432 3.455 30 1 GGEF C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3CCCCC3)cc2)c1C 1857541946 GYSWXEHIARZLBB-WPWMEQJKSA-N 388.519 3.385 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc(N)c3)cc2)nc1C 1857608674 MUVOGTFUUQSBNO-VULFUBBASA-N 388.500 3.308 30 1 GGEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)([C@@H]2OC)C1(C)C 2356565554 CNYVQGODTCVLML-FMRHZRETSA-N 386.532 3.339 30 1 GGEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H]1O[C@@]1(C)CC=CC(C)(C)O 2356682986 CGXAJBTWWMSBAI-VFNWGFHPSA-N 390.432 3.064 30 1 GGEF COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1[N+](=O)[O-] 73240114 ADEKPMPVQVKWQL-ZSOIEALJSA-N 387.344 3.245 30 1 GGEF COc1ccccc1-c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)C2CCC2)[C@@H]1CO 95667491 QTSZKQFQUHEWSD-KCZVDYSFSA-N 376.456 3.341 30 1 GGEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)C1CCC1 95897692 FIJJOKJIBGILHF-ZRBLBEILSA-N 388.442 3.204 30 1 GGEF N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)c1cccnc1 95897878 SBKQYWOTNLCGOO-VSKRKVRLSA-N 387.414 3.380 30 1 GGEF CCCCCCCCN=c1nc(N)c2ncn(Cc3ccc(F)cc3)c2c(N)n1 653842872 UYWZYXMOQKGXKM-UHFFFAOYSA-N 397.502 3.439 30 1 GGEF Cc1noc(-c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cc2)n1 205062838 ZXKIOFPJAZDJOV-PBHICJAKSA-N 391.435 3.339 30 1 GGEF CN(CC#CCN1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 26647266 FTWQRKWRMDEMFJ-UHFFFAOYSA-N 382.529 3.190 30 1 GGEF N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)c1F 150204944 MOJLQWQGHFJRBO-LJQANCHMSA-N 391.406 3.001 30 1 GGEF COC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(OC)=CC1=O 587353561 QZVDHTNXTWANID-UNMCSNQZSA-N 396.370 3.272 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc[nH]n2)cc1 587883445 LOZUGKZHSRORQH-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H]3O[C@@](OC)(C=C3C)[C@H](C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356287589 MEANJZNKYIPBNJ-KUEMOCICSA-N 376.449 3.080 30 1 GGEF O=C1/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C(O)c2ccccc21 6454758 UUXBKHWWHUAOGR-JXAWBTAJSA-N 392.776 3.086 30 1 GGEF Cc1c(/C=N/NC(=S)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 6520287 ZXSRYRYIWSVIGW-CIAFOILYSA-N 399.907 3.458 30 1 GGEF CC(=O)NC(=O)[C@@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccc(C(F)(F)F)cc1 95807817 MTAPZUWOPDHQJR-ASQHZSCFSA-N 376.334 3.466 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 238736357 HWDPMGWYCSSUGU-ZFRAIYNUSA-N 392.492 3.082 30 1 GGEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)cc(OC)c(OC)c1OC 587899625 GVQWLVITCNKOKT-UHFFFAOYSA-N 376.792 3.472 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@](O)(C(F)(F)F)C(=O)N2 587913838 KIPOPVRAUYIMDK-QGZVFWFLSA-N 381.737 3.450 30 1 GGEF CC[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13735598 VSQPNZDSQUXZGW-QYZOEREBSA-N 387.501 3.244 30 1 GGEF C=CCCC[C@H](O)C[C@@H]1CC[C@]2(CC[C@H](C)[C@@H]([C@H](O)CC=CCCO)O2)O1 2356739688 UFINFOBIPVLSLP-KNPYFFGGSA-N 382.541 3.474 30 1 GGEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)[C@H](OC)O[C@H](OC)[C@@H]12 2356818036 DPXXDQSBLSMEGK-SYGLAOGMSA-N 378.509 3.495 30 1 GGEF CN1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1 95875372 XOKMPFCSEYGAFJ-VXNXHJTFSA-N 378.491 3.080 30 1 GGEF O=C(C1CC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95878315 BHOIEWGBBUNIHQ-WTIAFYNJSA-N 390.458 3.312 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nnc2ccccc2c1O 587890598 ODARROQBVURCCX-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF CCNC(=O)NC[C@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 169706482 FXRGLLVUUYCCEK-INIZCTEOSA-N 378.476 3.230 30 1 GGEF CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)[C@@H](C(N)=O)C(C)=N2 169728260 SWMKDVDOUGHTGK-DLBZAZTESA-N 378.432 3.008 30 1 GGEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br 2356342872 IGCXCTNBCOLBCF-QLFBSQMISA-N 392.366 3.388 30 1 GGEF COC(=O)C1(C(=O)OC)CCC[C@]2(C=O)[C@@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@@H]12 2356357737 UICODADYHFQXOT-FSELTTCJSA-N 388.460 3.283 30 1 GGEF Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2-n2cccn2)cc1 6487603 UOFNOEFFNCNADQ-SFHVURJKSA-N 389.440 3.163 30 1 GGEF Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O 8829011 URJQWFVIMOEBQD-SSDVNMTOSA-N 393.834 3.440 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CCC4)[C@H]3CO)cc2)cc1 95896190 KYXPIIUGPSOMRQ-FSSWDIPSSA-N 376.456 3.341 30 1 GGEF COC(=O)c1cc(F)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896692 WPHPRYOTPJRLTD-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896715 MSWDPAKHJOBSMR-XMMPIXPASA-N 380.296 3.441 30 1 GGEF CS(=O)(=O)c1cc(-c2nc3ccc(C#N)cc3[nH]2)cc([N+](=O)[O-])c1Cl 586924495 ATCHMEAQULWCGE-UHFFFAOYSA-N 376.781 3.067 30 1 GGEF CCOC(=O)C1=C(N2CCCCCC2)O/C(=C\c2c[nH]c3ncccc23)C1=O 169702589 GEQOWMZBUSACNR-VBKFSLOCSA-N 381.432 3.154 30 1 GGEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2[nH]cnc12 1857570098 WCEMWMAFZMWZHE-NSHDSACASA-N 378.827 3.242 30 1 GGEF COc1cc(OC[C@H]2CO2)ccc1/C=C/C(=O)c1ccc(OC[C@@H]2CO2)cc1 66251716 YZYBEIZCXZYDRY-OIJNNWEZSA-N 382.412 3.147 30 1 GGEF N#Cc1ccc(NC(=O)c2ccc(SC3CCOCC3)nc2)c(C(=O)O)c1 28821805 ROLVQBWBLOGNHZ-UHFFFAOYSA-N 383.429 3.175 30 1 GGEF O=C(NO)[C@H]1CN(Cc2ccc(Oc3cccc4ccccc34)cc2)C(=O)N1 28225748 JFRAGUOIAHJTOM-GOSISDBHSA-N 377.400 3.031 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NS(=O)(=O)C3CC3)cc2)cc1 113411265 FENGDXWBTGZGEH-QGZVFWFLSA-N 383.513 3.498 30 1 GGEF COCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158826 CTNUYXMYRZIKGB-IYBDPMFKSA-N 393.491 3.192 30 1 GGEF CCOc1ccc(C#N)cc1NC(=O)Nc1ccc([C@@H]2CNCCO2)cc1F 149932069 QAWBEKVAJMYSGM-IBGZPJMESA-N 384.411 3.401 30 1 GGEF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]1C#N 95897884 AWRYHAWADZBOAG-HBMCJLEFSA-N 379.460 3.134 30 1 GGEF N#Cc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cnc1N 146489312 FUXVKTJRMWIRJW-UHFFFAOYSA-N 392.507 3.092 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1 95896150 FUCQZHVZFGOCPU-RJGXRXQPSA-N 388.442 3.204 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1NCc1ccccc1Br 587942028 YLIJFBMJFCQWOB-UHFFFAOYSA-N 395.253 3.198 30 1 GGEF CCN1CCN(C2=C(Nc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)CC1 169305570 YMLUUPKFIYTVJM-UHFFFAOYSA-N 391.471 3.035 30 1 GGEF O=C1Nc2cc(I)ccc2/C1=C1/Nc2ccccc2C1=O 100374839 JTHVTIHMUMQVAF-YPKPFQOOSA-N 388.164 3.263 30 1 GGEF CC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c2)c1 82065502 BAYOWFPBIMRKDJ-NRFANRHFSA-N 391.471 3.340 30 1 GGEF O=C1CCCC2=C1[C@H](c1[nH]ncc1Cl)N=C(Nc1nc3ccccc3o1)N2 95568041 ORBGGGFENULXFO-MRXNPFEDSA-N 382.811 3.324 30 1 GGEF N#Cc1ncccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1 96283272 GYVJOZFXJPKNSE-ZOCJHBHESA-N 376.504 3.064 30 1 GGEF COc1cc(/C=C/C(O)=C2\C(=O)Oc3ccccc3C2=O)cc(OC)c1OC 617985326 DKAOTASUAULTNP-HAPMQHLFSA-N 382.368 3.340 30 1 GGEF N#Cc1ncc(-c2nc3c(I)cnc(Cl)c3[nH]2)s1 587020885 CGEUSYDHDKKHSK-UHFFFAOYSA-N 387.593 3.211 30 1 GGEF CCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOC)n1 73274795 PLHGHBBCPPRTHY-UHFFFAOYSA-N 383.452 3.419 30 1 GGEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1 95896156 FUCQZHVZFGOCPU-YTFSRNRJSA-N 388.442 3.204 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@H](C)[C@H](C)O)CN(C)[C@H]1C2 253633040 GSTYJRWRSMNLET-RWTSRCFDSA-N 382.504 3.100 30 1 GGEF N=c1[nH]c2c(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587895679 JJOXFTPTBYARKF-UHFFFAOYSA-N 392.217 3.397 30 1 GGEF N#C[C@H](c1cccnc1)N1CCN(C(=O)CNc2cccc3ccccc23)CC1 13729248 PYSLJLUBTMQQRV-JOCHJYFZSA-N 385.471 3.056 30 1 GGEF CCc1ccc(-c2cn(CCNC3=C(C)C(=O)c4ccccc4C3=O)nn2)cc1 1857606165 LTWJUFHHCFFXGQ-UHFFFAOYSA-N 386.455 3.450 30 1 GGEF COc1ccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)cc1 1857771844 HLYLNLLWGWEYQY-SNAWJCMRSA-N 379.416 3.466 30 1 GGEF CCOc1ccccc1N/N=C(\C#N)C(=O)c1cc(OC)c(OC)c(OC)c1 1857773358 BDWDUMVNZGWXGS-HZHRSRAPSA-N 383.404 3.285 30 1 GGEF CC(C)(C)O/N=C(\c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-] 29402293 GAKCGCUQRWNQDR-XMHGGMMESA-N 399.216 3.200 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@@H]2OC(=O)[C@@H](C)CC 2356557731 ZIAKXVCANFJVSV-KTSMKNLFSA-N 392.492 3.432 30 1 GGEF N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](NCc2ccc(F)cc2)[C@@H](F)C1 49034191 IMKUZWUGEOGWJS-HLVGAWMBSA-N 381.426 3.439 30 1 GGEF Cc1onc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1COc1ccccc1Cl 587063171 GUINBYJJFRWLFW-UHFFFAOYSA-N 391.778 3.292 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)nc(Br)c1O 587910735 QDHIPMZEWGMSIM-UHFFFAOYSA-N 382.597 3.310 30 1 GGEF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 586949629 WPDVYPFNVUTJOO-UHFFFAOYSA-N 396.350 3.197 30 1 GGEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC[C@H]1Cc1ccccc1O 13978354 SLQKYFOMUBFOEJ-DLBZAZTESA-N 386.879 3.364 30 1 GGEF C=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 169326688 CQFFQKYBSCXZRX-FZKCQIBNSA-N 397.256 3.485 30 1 GGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N(C)C3CCCC3)nc2)cc1 113409395 TYKWCCBNJUQBLJ-KRWDZBQOSA-N 376.504 3.322 30 1 GGEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)O2 66124367 WGVZEUZLQNMEIK-UYAOXDASSA-N 379.387 3.272 30 1 GGEF CC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1/C(C)=C/C=C/[C@H](C)/C=C\CC(C)C 138525921 DPOPAXHJZJBKAU-MXRRQNMGSA-N 376.493 3.138 30 1 GGEF CO/N=C(\C)c1ccc2ncc([C@H](O)c3c(F)cc4ncccc4c3F)n2n1 96170310 UKOHZYVLIPEGSG-KPGAQZMISA-N 383.358 3.008 30 1 GGEF Cc1onc(-c2nc3c(C#N)cccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080442 VJMBRRHHSFOCLZ-UHFFFAOYSA-N 383.755 3.204 30 1 GGEF CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887320 KDHAGEBRGWTKNH-UHFFFAOYSA-N 393.230 3.049 30 1 GGEF C=CC[C@@]1(CNC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569646 GWDYYZBXDZQWKC-UWJYYQICSA-N 383.400 3.415 30 1 GGEF Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccc(C(F)(F)F)cc2)c1C#N 15923985 VTHMKTWAVMZVPH-MTJSOVHGSA-N 399.379 3.065 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@@H]2O 166652999 KORREFUCEHZSEK-YCSQBZSBSA-N 390.476 3.003 30 1 GGEF CC1(C)C=C2CC(O)=C3C(=O)[C@H](c4cc5c(cc4O)OCO5)COC3=C2CO1 2356726432 LBNYHCZFGLCFNK-ZDUSSCGKSA-N 384.384 3.009 30 1 GGEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@H](CO)N3)cc1 95877787 OJPSSNMDLMWGJB-FGCOXFRFSA-N 397.482 3.365 30 1 GGEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]34C[C@@H]3CCSC(N)=N4)c2)nc1 95592268 WTFJZOZDEFATIG-HXPMCKFVSA-N 381.436 3.011 30 1 GGEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)NC(C)C)[C@H]3CO)cc2)cc1 95897642 KXASBJHTAOFEGV-QHAWAJNXSA-N 379.460 3.132 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NC(=O)NC2 587884717 RHPLCOXXHXQYKF-UHFFFAOYSA-N 388.254 3.339 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(C(=O)O)c1 587878048 YHUISOQYVWEVPH-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1C 587900153 JIZBDNSZKVGGQV-MRXNPFEDSA-N 383.831 3.494 30 1 GGEF CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C 587396451 KZTJXUJHAHVJBU-OAQYLSRUSA-N 381.432 3.473 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(C)C(=O)[C@@H]1C#N 587484710 FXDAYDVZOIFMHT-KSFYIVLOSA-N 376.412 3.322 30 1 GGEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3nc(C#N)c(C#N)nc3[nH]1)[C@H]1CC=C[C@H]21 587277116 PHUYYJBGXQHOTA-PRXAMGSTSA-N 398.386 3.139 30 1 GGEF N#C[C@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715970 PVJTVOVWNJIFRK-NVXWUHKLSA-N 382.288 3.350 30 1 GGEF CO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857751312 WFURHGQSYMLPGD-KQSJJWDHSA-N 383.536 3.322 30 1 GGEF O=C(C#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO 3873251 FAUUHDAGCVNTFW-UHFFFAOYSA-N 392.436 3.011 30 1 GGEF CC(=O)O[C@@H]1C[C@H](C(C)=CCC=C(C)C)[C@H]([C@@H]2C(=O)C[C@H](O)[C@@H]2C)[C@@H]1C=O 2356599488 BPOAUUYTDMETDO-LONGDQNESA-N 376.493 3.258 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CC[C@@H]2OC(C)=O 2356743833 FKJVUNAVIADAQC-KPYMMKSZSA-N 392.492 3.225 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573122 XSESCRDCQKNHOD-OXTHUFEASA-N 381.384 3.205 30 1 GGEF N[C@@H]1COc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884629 OXICEQSLQWRELO-QGZVFWFLSA-N 375.255 3.096 30 1 GGEF CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@H]21 15203142 HUTWRNCECFUQMQ-LBDQODQWSA-N 383.444 3.344 30 1 GGEF CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc1ccc(O)cc1C#N 28132042 AMMJVFKSVGGOPS-SFHVURJKSA-N 379.460 3.096 30 1 GGEF C[C@@H]1N=C(c2ccccc2)c2ccccc2N(C/C(O)=N/C[C@H]2CCCO2)C1=O 34861072 VYKJTMPOFFZMSH-FUHWJXTLSA-N 391.471 3.395 30 1 GGEF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586924781 AHBPZLSKZRGMBE-UHFFFAOYSA-N 387.848 3.307 30 1 GGEF CN(C)/C=C1\C(=O)CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587572404 OYDCMICROZKLEX-URDZTOCRSA-N 379.412 3.291 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1CN=O 587887324 KFRBSFTYXZNLHJ-UHFFFAOYSA-N 392.242 3.374 30 1 GGEF CCC1=CC(=O)[C@H]([C@@]2(CC)c3cc(OC)c(OC)cc3C[C@H](C)N2C)C(=O)O1 962636679 STMIGTPSLZJNBI-DLQQFWPKSA-N 387.476 3.222 30 1 GGEF Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2cccc(C#N)n2)nc1 1857557613 IMFDIOBGHWMKLZ-UHFFFAOYSA-N 397.442 3.249 30 1 GGEF N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)(F)F)cc1 13612600 ZGQRGRAITXEQKA-UHFFFAOYSA-N 380.351 3.057 30 1 GGEF CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)C(=O)O1 28709384 AXXTUUZSWVMFCA-RRPUDGLYSA-N 382.391 3.183 30 1 GGEF C[C@@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 28821097 GGBBMNCXWGYSRP-ZDUSSCGKSA-N 388.275 3.318 30 1 GGEF COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCC1=C[CH+]N=C1)C(=O)c1ccccc1C2=O 85592764 AREQAVCFYCGHMN-UOSGHKTGSA-N 378.404 3.036 30 1 GGEF biogenic,in-vitro C[C@H](Cc1ccc(C#Cc2cnc(N3CCCCC3)nc2)cc1)NC(=O)C1CC1 113414132 AZNMGMAAWYJXSC-GOSISDBHSA-N 388.515 3.324 30 1 GGEF Cc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])[C@@]21NCCc2c(Cl)cc(Cl)cc21 963118114 YSTWSSNXAXJLID-SJLPKXTDSA-N 393.226 3.255 30 1 GGEF CCC=CC[C@@H]1C(=O)C=C[C@@]1(O)CCCC[C@H](CCC(=O)OC)OC(C)=O 2356322298 OEOIZZLDMKHQHD-OPYAIIAOSA-N 380.481 3.274 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OCC)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356497260 ILBHWUNTSALJSP-XAUGGJLPSA-N 390.476 3.265 30 1 GGEF COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)c(O)c1 49803885 WPAIRXFLTWYCKM-FNORWQNLSA-N 388.416 3.117 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2c(O)ncnc12 587898399 HMAKPZXNLABYNP-UHFFFAOYSA-N 392.267 3.414 30 1 GGEF N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc3cccnc3[nH]1)CC2 1772580742 ZXMQIPPBQZMPBZ-NQIIRXRSSA-N 399.498 3.249 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1 1857581845 LJBVJKRYRCGTBC-NBWFOSRTSA-N 377.444 3.334 30 1 GGEF C[C@@H]1[C@@H](N=C2NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)CCC[C@H]1C 1857610678 ZIPGMJXWYYGHJY-YCPHGPKFSA-N 387.553 3.472 30 1 GGEF C[C@H]1CC(NCCc2ccccc2)=CC(=O)[C@@H]1C(=O)NCCc1ccccc1 26674591 IDJZPJPXTCLKFY-FDDCHVKYSA-N 376.500 3.287 30 1 GGEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCOC)ccc1-2 95604671 IFRDAWGAOSOHRV-UHFFFAOYSA-N 383.492 3.387 30 1 GGEF CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO 95898043 FHQNTJUBGIRGFL-FKBYEOEOSA-N 379.504 3.389 30 1 GGEF C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1cc(OC)ccc1OC 103876140 QAPUALUPBZFILT-WBFOAEISSA-N 399.403 3.115 30 1 GGEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1F 145868602 FTVPZFLARXLYEY-UFGBVDADSA-N 388.446 3.056 30 1 GGEF C[C@@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O 169368120 UGIUMAONBACZQP-CHUVKBJNSA-N 391.464 3.095 30 1 GGEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897487 GGDVJHZARJUVJX-UHFFFAOYSA-N 382.268 3.392 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(=N)[nH]c1I 587917766 SNNCDNVTYNLSAK-UHFFFAOYSA-N 384.604 3.161 30 1 GGEF C=C1[C@@H]2C(=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@@H]23)C[C@H]1OC(=O)C(C)=CC 2356498513 XIQWDHNAEDDDOI-VBSBHUPXSA-N 386.444 3.192 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@@H]2OC(=O)[C@H](C)CC 2356557732 ZIAKXVCANFJVSV-QAWKKPSYSA-N 392.492 3.432 30 1 GGEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356870717 XUAKCUKUNPSUIW-BHIGEXGLSA-N 398.499 3.437 30 1 GGEF CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS 22938322 BICXECMCJCNEDG-MOPGFXCFSA-N 385.577 3.414 30 1 GGEF CC(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1 35049847 MONIHCYHXWRXGA-UHFFFAOYSA-N 387.487 3.347 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cncn(CCOc2ccccc2)c1=O 587912995 SHMGERSDCWNQOI-UHFFFAOYSA-N 380.831 3.384 30 1 GGEF CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)C1 587651461 UDHMESZLMXKMQZ-LBPRGKRZSA-N 389.477 3.167 30 1 GGEF CC(C)[C@@H](/C(O)=N/C1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2133415 UWZYFRAAONHVCD-HTAPYJJXSA-N 394.475 3.347 30 1 GGEF biogenic COc1ccc(-c2ccccc2/C=N/NCCN2CCC[C@@H](C(=O)O)C2)cc1 95596101 HZYIISOCPZUXQB-IERINAHZSA-N 381.476 3.082 30 1 GGEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21 169333509 PETBJPQASDPFFP-UHFFFAOYSA-N 379.393 3.048 30 1 GGEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] 1857647310 RBPPFSSTZXVRFF-JLKBWNLUSA-N 382.401 3.091 30 1 GGEF N#CCCN1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 29133520 WDKUNHSKLKUFEV-UHFFFAOYSA-N 391.943 3.301 30 1 GGEF COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1 223873013 SSBLXEABMBMHKV-UHFFFAOYSA-N 387.483 3.079 30 1 GGEF in-vitro COC1=CC(=O)C=C(OC)C12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348771 HPLWOLDJTYAVLV-HXUWFJFHSA-N 396.370 3.272 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1[N+](=O)[O-] 587878193 QPWNPYYSQSLWHD-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3cc[n+]([O-])cc3)n2)cc1 1857767823 ARIRHUFCSAVDLN-UHFFFAOYSA-N 393.406 3.082 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@H]2O[C@@H]2CC1 2356333762 WEANQMQJACYEMJ-WIRSXHRWSA-N 378.465 3.100 30 1 GGEF CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@@H]4O[C@@H]4C)[C@@](C)([C@]2(C)CC1)[C@@]31CO1 2356619109 TWNZVTVBOFBEQD-WMXNEJNISA-N 386.488 3.491 30 1 GGEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(C)C(=O)CO 253635424 FXBVINCSIJOIGL-VNJPTJAWSA-N 390.495 3.171 30 1 GGEF CC(C)(O)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897503 HAFLCVSHIUYAGJ-UHFFFAOYSA-N 383.300 3.388 30 1 GGEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCc3ccccc3C)n2)o1 13557263 DSGWOCFJTLKHRS-UHFFFAOYSA-N 383.477 3.084 30 1 GGEF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN1CCC#N 205473476 DGQCYFAORCPYHA-NOXFTYBFSA-N 381.520 3.211 30 1 GGEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@]2(OC)OC[C@]3(C)O[C@@]32CC1 2356805391 VHVKMEOAAXNUOX-AMGKQAFBSA-N 392.492 3.444 30 1 GGEF O/N=C(/c1cccnc1Oc1ccc(-n2cncn2)cc1)N1CCCCCC1 72185570 XGJNJPWIFUBPLF-CLCOLTQESA-N 378.436 3.466 30 1 GGEF N#Cc1ccc2c(c1)c(O)nn2C(=O)c1cnc(SCc2ccccc2)cn1 40847255 GBJUYIFFYQQQDO-UHFFFAOYSA-N 387.424 3.384 30 1 GGEF C/C1=C\[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC(=O)[C@]2(C)O[C@H]2CC/C(C)=C/CC1 238755733 JOVYFBWUUNMLHV-GUKVMESBSA-N 375.509 3.289 30 1 GGEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1C2=CC(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255221380 JMTHLUHBEVAPSO-FWFURNRRSA-N 398.499 3.341 30 1 GGEF COC(=O)c1c(N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877451 KPMBJFNFXQKDFF-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882514 DMLCKVZDDRJAMZ-UHFFFAOYSA-N 387.222 3.274 30 1 GGEF O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccc(F)cc2)C1=O 1772574166 LWLWVYIFUNGOIE-UHFFFAOYSA-N 381.384 3.310 30 1 GGEF Cc1ccc([C@@H]2C3=C(CCCC3=O)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1 66113690 KHQCRLTZKXMTJI-CTNGQTDRSA-N 375.424 3.441 30 1 GGEF CC=C(C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@@]1(COC(C)=O)CO1 2356462624 YRRJFKMEPWJMEN-OAQYLSRUSA-N 390.432 3.046 30 1 GGEF CCO[C@@H]1C2=C(C(=O)[C@]3(C)C(=O)C=C(C)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@H]1OC3=O 2356477729 FUCXDKONOSGQMZ-QSBJMXFISA-N 384.472 3.174 30 1 GGEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(OC)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356630899 JAMZEOSUOWUTMU-UAFRGYNUSA-N 392.492 3.486 30 1 GGEF CCCCCCCCc1ccc(C(O)(P(=O)(O)O)P(=O)(O)O)cc1 44018474 FXWUZKIVFCLGGE-UHFFFAOYSA-N 380.314 3.048 30 1 GGEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@H]3n1cc(-c2ccccc2)nn1 96934572 SHUXNSNSUAWQJS-OAHLLOKOSA-N 377.787 3.238 30 1 GGEF COc1c(N)ccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891926 ICQBBGUOTPGEDW-UHFFFAOYSA-N 381.234 3.434 30 1 GGEF O=Cc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880106 QWNWNACNASDECC-UHFFFAOYSA-N 391.210 3.425 30 1 GGEF O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccsc2)c1C#CC1CC1 1857574477 CNKJKADUPIACDY-SFHVURJKSA-N 378.457 3.057 30 1 GGEF OCCC#Cc1cncc(OC[C@@]2(Cc3cccc(Cl)c3)CCCNC2)c1 1857593708 FELNQYDJHSITSC-JOCHJYFZSA-N 384.907 3.460 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 2356519810 PXDWHOGTDYNMHZ-FWHLYCEYSA-N 388.460 3.369 30 1 GGEF CC1=CC(=O)C2=C(C)C[C@H](OC(=O)Cc3ccccc3)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 6950419 NNLJICJPZZZIFI-VHKKYJKNSA-N 380.440 3.184 30 1 GGEF COCCC/N=C/C1=C(O)c2sccc2N(Cc2ccccc2)S1(=O)=O 103537022 RIFXUBORLRTKMZ-XDHOZWIPSA-N 392.502 3.432 30 1 GGEF CNC[C@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1ccc(O)c(OC)c1 2356637866 IJURXWQVFXSMRR-MRXNPFEDSA-N 391.508 3.111 30 1 GGEF COc1ncc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881525 OJOZBMRKNUFBPP-UHFFFAOYSA-N 394.214 3.016 30 1 GGEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 14962109 FJIMRIOSHHZOSF-UHFFFAOYSA-N 376.504 3.423 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCC3)cc2)nc1C 1857580002 WNFVCVGCHVFGOM-PCLIKHOPSA-N 394.548 3.163 30 1 GGEF CC(=O)OCCCC1=C(O)C(=O)C2=C(C[C@@H](O)[C@@H]3C(C)=C(C)CC[C@]23C)C1=O 238779736 HYJSMNKHZFWUMN-JLHGSKIFSA-N 388.460 3.108 30 1 GGEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/C(C)C)C(=O)[C@@]12C 621431298 SAEVVSNUPYDRPS-LWOHLBADSA-N 385.416 3.407 30 1 GGEF CCCCc1cc(=O)n2[nH]c(=NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1 473247490 DJMVKKGOGVHJBN-UHFFFAOYSA-N 391.809 3.202 30 1 GGEF Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12 1772632732 FIDFOVUHMCYRCF-UHFFFAOYSA-N 375.789 3.394 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCC4)C3)n2)cc1 113412291 SUWZSHPUSRMUGI-GOSISDBHSA-N 388.515 3.324 30 1 GGEF Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)C)c1 28710455 OJAVQFSCDGVWOC-UHFFFAOYSA-N 393.421 3.296 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N\OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O 95554272 ZPKNISUANZUGFX-NJAFMRGYSA-N 378.557 3.082 30 1 GGEF C#CCCCn1c([S@](=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299869097 UALUUJFVBHJEKW-RUZDIDTESA-N 394.287 3.295 30 1 GGEF CC(C)(Cc1c[nH]c2ccc(O)cc12)NC[C@@H](O)COc1ccccc1C#N 5357160 RLHZDXDBSDXXNX-GOSISDBHSA-N 379.460 3.096 30 1 GGEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc3c(cc2-c2ccccc2)OCO3)C1 1857580783 OCLQCJJOKMBMAQ-WQGFDPGOSA-N 396.443 3.229 30 1 GGEF C=C1CCC[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)[C@H](OC(C)=O)C[C@@]4(C)C[C@]12O 2356798229 OZYPAMRZFQWDEE-KQFPAPQFSA-N 376.493 3.332 30 1 GGEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)CC(C)C 14407415 VZNFGMWFDBTXKT-WTVYPJSKSA-N 392.492 3.432 30 1 GGEF biogenic CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(OC)cc2)[C@@H]1CO 95668726 UFEZKVQLSJGZLO-HKBOAZHASA-N 379.460 3.134 30 1 GGEF COc1ccc(S(=O)(=O)Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586920721 PRGYVEHUWJNAGQ-UHFFFAOYSA-N 395.362 3.436 30 1 GGEF Cc1ccnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587089145 LCPQHRRNYIKZGX-UHFFFAOYSA-N 377.191 3.349 30 1 GGEF N[C@@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)N=O 587882938 OPCHWFBQVXIDLG-GOSISDBHSA-N 390.270 3.298 30 1 GGEF CO/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCC[C@@H]2C1 113204455 ZFUXGSLLZCHPTL-HJQVIKLGSA-N 399.422 3.091 30 1 GGEF O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1 3817613 RUZDCFCMYATJSO-LJQANCHMSA-N 377.400 3.031 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(F)cc2c1=O 101549151 JHZGEAJMTRTONI-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF CC(C)C[C@@H](C(=O)NCC#N)c1ccc(NC(=O)NCc2cccnc2)cc1 59701764 LAFFFWJJJANYSC-LJQANCHMSA-N 379.464 3.173 30 1 GGEF C[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1 221864302 BCCOYVYNENDEAS-LOTHZSBOSA-N 391.834 3.134 30 1 GGEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(OC)cc2)OC1=O 42852318 FYIKMDDQKMZVKP-NLOKWTDQSA-N 376.449 3.427 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95797347 VGPMJAQMNIESMC-VDKIKQQVSA-N 399.494 3.045 30 1 GGEF CCc1ncnc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(N)nc1 148382374 RPWPQMUNPROZQN-UHFFFAOYSA-N 391.862 3.096 30 1 GGEF N#Cc1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587001729 GHSCMLROPXQSDR-UHFFFAOYSA-N 397.232 3.165 30 1 GGEF C=C[C@](C)(O)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 2356742046 OBNAQLNMMYXKOK-COOGFRGXSA-N 380.525 3.418 30 1 GGEF CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@H]3CC[C@@H]12 26004645 FPBZYYUMJANNLN-BYKUIFLTSA-N 387.564 3.357 30 1 GGEF C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12 71296127 NWFQFZGGFRIRHY-UHFFFAOYSA-N 376.441 3.073 30 1 GGEF COCCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889914 FOAXKMIDAHVXNX-UHFFFAOYSA-N 392.286 3.157 30 1 GGEF O=C(O)C#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885306 YKZDAVDAQHJHDF-UHFFFAOYSA-N 386.234 3.140 30 1 GGEF CCCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587881616 SWZUYAIFUGIDPV-UHFFFAOYSA-N 394.258 3.009 30 1 GGEF C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(Br)cc1 103538510 VINBJGVDIQRNJO-REQDGWNSSA-N 376.214 3.103 30 1 GGEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1F 587894143 BFPGFEIBLSQLBW-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF CCOc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587887183 DGSQPZIDQFBPCN-UHFFFAOYSA-N 378.259 3.080 30 1 GGEF C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1 1772615519 HQRCRSUNHDSZOA-LLVKDONJSA-N 390.421 3.016 30 1 GGEF CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1 13859878 QIPPGLRRKJCTOV-NRFANRHFSA-N 391.471 3.034 30 1 GGEF C/C(NC12CC3CC(CC(C3)C1)C2)=C1\C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O 169309156 XUHNEJQUVKKJRH-GOFKYOMASA-N 386.536 3.391 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1 1857548205 MATCLQIZQUZJIL-GOUPHMKNSA-N 375.831 3.132 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)CC/C=C(\C)CO)C1=O 6031776 CHECMYQEPPEBEW-AAPAKBRKSA-N 386.444 3.449 30 1 GGEF in-vitro CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC[C@H]3CCOC3)cc2)s1 36185046 IGZYPOHMVONKMC-ZBFHGGJFSA-N 386.473 3.227 30 1 GGEF C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@H]1c1cc(OC)ccc1OC 103876145 QAPUALUPBZFILT-FHHIAAGZSA-N 399.403 3.115 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3C[C@@H]4CCC[C@H]4C3)n2)cc1 261190452 YXQRQKFILNNGPO-WTNAPCKOSA-N 388.515 3.180 30 1 GGEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447601 TUNKUIUXMUUSBG-LNPFQXMTSA-N 398.455 3.269 30 1 GGEF N#C[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715973 PVJTVOVWNJIFRK-RDJZCZTQSA-N 382.288 3.350 30 1 GGEF COc1ccc(N/C=C2\C(=O)c3ccccc3[C@@]23NCCc2c(C)ccnc23)cn1 963073589 VXGNPVYVFJFZKT-FTAOIEMSSA-N 398.466 3.375 30 1 GGEF CCOC(=O)C(=NNc1ccc(-c2nc3ccccc3[nH]2)cc1)C(=O)OCC 1772598153 CHIGEORNRRQZQS-UHFFFAOYSA-N 380.404 3.124 30 1 GGEF CC(=O)O[C@H]1[C@H]2[C@@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(O)C[C@H]1C)C3(C)C 2356418739 UYGFMYCDFZUFFD-DSQXHMCOSA-N 376.493 3.044 30 1 GGEF C[C@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 103170757 SICDEVVHDDYYDI-FQEVSTJZSA-N 386.499 3.436 30 1 GGEF N#Cc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c1 96923489 AEWRZVRNMQUXRJ-FDIDWWNZSA-N 394.477 3.455 30 1 GGEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)cc(Br)c3[nH]2)C1=O 587039918 XLDGNVJWRCZGTL-LLVKDONJSA-N 380.267 3.426 30 1 GGEF O=C(O[C@H]1C#CCSCC#C/C=C\1)c1ccc2c(c1)C(=O)c1ccccc1C2=O 6004660 HPDKUMPHBWGGBY-ZTSSLWBESA-N 398.439 3.297 30 1 GGEF C=C1C[C@]23CC[C@@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@@H]1[C@H](OC(C)=O)[C@@H]3O[C@@H]2N1CCO[C@@H]14 103586128 HSZMQRORNAEJTB-SEFXITBTSA-N 399.531 3.484 30 1 GGEF biogenic,in-vitro CC[C@H](C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@]3(C1=O)C2=O 103557550 FJNXVNRYBMBVDI-AQXCLJABSA-N 376.493 3.395 30 1 GGEF biogenic,in-vitro COc1c(O)c2c(c(O)c1C(C)(C)O)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C=O 14761554 RCISAMDHQOFOIR-GTJPDFRWSA-N 376.449 3.183 30 1 GGEF biogenic N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)Cc1cccnc1 95667900 GHYPYEGRPYMMTG-WPFOTENUSA-N 383.451 3.170 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)O2 587388592 FDAPQEVJWRFXLU-RNODOKPDSA-N 376.453 3.174 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccn2c(Cl)nnc12 587891304 XSOWUFCEXJQSTE-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF O=C(O[C@H]1C#CCSCC#CC=C1)c1ccc2c(c1)C(=O)c1ccccc1C2=O 254130899 HPDKUMPHBWGGBY-QGZVFWFLSA-N 398.439 3.297 30 1 GGEF N#Cc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1 36160155 GZYGDVPAEYSBBK-VQTJNVASSA-N 386.492 3.268 30 1 GGEF CC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C 72283422 LSPMLJCJXQSARE-IZBJGVDFSA-N 375.490 3.250 30 1 GGEF NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O 169348811 NFUGHAFAKXQGEV-HKWRFOASSA-N 392.455 3.266 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2nc(Cl)c[nH]c-2n1 587086549 CTHWQLOAEQIPME-UHFFFAOYSA-N 398.597 3.040 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1[C@@H](C)O 587889381 ZAKLVLGCAUCYBM-CYBMUJFWSA-N 377.271 3.461 30 1 GGEF COC(=O)[C@H](C#N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587903504 HOIMKKHADZPKEQ-MRXNPFEDSA-N 384.775 3.437 30 1 GGEF N#Cc1ccc(CNC(=O)[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772580954 WMJINZPIWIJYEE-QAQDUYKDSA-N 399.458 3.067 30 1 GGEF Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)sc1C 43067593 RNDGLTKPDGDXCU-UHFFFAOYSA-N 375.523 3.219 30 1 GGEF CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1 96934292 OSGSDDYIACXJCX-ACCUITESSA-N 377.444 3.110 30 1 GGEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(F)cc3)n1)CC2 113844820 IEHTVDSYLAURFJ-SFHVURJKSA-N 378.407 3.371 30 1 GGEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@@H]4[C@H]3CC[C@@]21C 473179306 CQXVLZHFSPUCGL-GAXNORQESA-N 382.522 3.191 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@@]1(C)OC(C)=O 2356620889 HTVXGFJKRJQQIP-VVIAQZQHSA-N 394.508 3.353 30 1 GGEF CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 96892366 IJRNJILITQTTQC-GBESFXJTSA-N 388.508 3.429 30 1 GGEF O=C[C@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518970 RQUDEOLIYXWJIS-DEOSSOPVSA-N 391.467 3.462 30 1 GGEF Nc1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 587885489 KULPGDKAGNCZIU-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2ncc[nH]2)c1 587887848 BLGPFJQRCGUNBC-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF O=C(NO)c1cnc(NC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1 1772593081 GJGGYIQXDOFWCX-UHFFFAOYSA-N 389.459 3.203 30 1 GGEF C[C@](O)(C#Cc1cc(Cl)cc(-c2c[nH]c3c[nH]c(=N)nc23)c1)c1nccs1 1857543013 RHVYUHUSPJGOII-IBGZPJMESA-N 395.875 3.407 30 1 GGEF C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](OC(C)=O)C[C@H]12 2356494598 JBDONQKFZUGHPT-UPQMVPBKSA-N 386.444 3.046 30 1 GGEF C=CC(C)(C)N[C@H](CC)C(=O)N[C@H](c1nc(C(=O)OC)cs1)[C@@H](C)CC 2356326375 WHMZADUPVDOIRR-GUTXKFCHSA-N 381.542 3.466 30 1 GGEF CC(=O)N[C@@H]1C=C(C)C=C[C@H](O)CC=C(C)C=C[C@H](O)CC=C(C)C(=O)[C@@H]1C 2356668583 UTURGGMCWRWPTG-PSWRPDDJSA-N 387.520 3.163 30 1 GGEF O=C(CCCCCCCCc1ccc(O)c(O)c1)C1=C(O)C[C@@H](O)CC1=O 14679731 VNUOQDKYXMTUDP-OAHLLOKOSA-N 376.449 3.476 30 1 GGEF biogenic N#CC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 261170579 SWUYRFGFZDOBPZ-SHTZXODSSA-N 377.448 3.285 30 1 GGEF O=C1/C(=C/c2ccc(OCCCN3CCOCC3)cc2)COc2cc(O)ccc21 299854149 UZGXMISQRXXITO-NBVRZTHBSA-N 395.455 3.152 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-n2cccc2)nc1 587887617 VCNPBESXZMQPON-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF Nc1ccc2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)CC2 587888424 MHZZDLGKSJQYQZ-UHFFFAOYSA-N 387.266 3.415 30 1 GGEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)O1 962714014 PQMHQJKZFGDZCQ-XUXOIFHUSA-N 378.394 3.399 30 1 GGEF Cn1c(=O)ccc2cc(COc3cccc(C4(C=O)CCOCC4)c3)ccc21 13733398 BNEPEJVPVNIVNL-UHFFFAOYSA-N 377.440 3.365 30 1 GGEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@@H]2OC(C)=O 14407349 RLFYIIYBXGSPOM-HLKUZVIUSA-N 392.492 3.432 30 1 GGEF endogenous,in-man CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@H]3CNCCN3)cc2)c1 27200421 FIFIFHHKQXWADB-DHIUTWEWSA-N 390.531 3.357 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@@H]3C[C@H]12 2356589588 KORREFUCEHZSEK-MMXRJIGESA-N 390.476 3.003 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]2[C@]1(C)OC(C)=O 2356620887 HTVXGFJKRJQQIP-DZOXJHAKSA-N 394.508 3.353 30 1 GGEF CCOC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73224439 QOKVSISTOJSNTA-DEOSSOPVSA-N 391.467 3.464 30 1 GGEF CC(=O)O[C@H]1C[C@@H](/C(C)=C\CC=C(C)C)[C@@H]([C@H]2C(=O)C[C@H](O)[C@H]2C)[C@@H]1C=O 140483824 BPOAUUYTDMETDO-RTQARAQZSA-N 376.493 3.258 30 1 GGEF CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1CC[C@@]3(C)O[C@H]3[C@H]21 15203147 HUTWRNCECFUQMQ-WAXYGOQGSA-N 383.444 3.344 30 1 GGEF C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1cccs1 4965237 HSJDQRHOXOAPNE-QGZVFWFLSA-N 398.513 3.286 30 3 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(O)CC[C@H]1O 2356437172 JFAUVIHJDLKYTJ-KNRCZLSNSA-N 380.525 3.226 30 1 GGEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@@H]4[C@@H](C(=O)OC)[C@@]3(C2)[C@H]1F 2356453595 DAYMQQMZXAMXSG-PFKHLWAQSA-N 394.483 3.056 30 1 GGEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@]2(C(C)=O)CO1 2356657982 ZYZWUJQEZGXAGI-XSGSXHBCSA-N 394.895 3.212 30 1 GGEF N#CCCCn1c(Cn2c(=O)n(CC3CC3)c3ccncc32)nc2ccccc21 28820869 RXRAJRFLQDSYQR-UHFFFAOYSA-N 386.459 3.310 30 1 GGEF COCCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1 82154716 SPSZIYWFBYYGAU-UHFFFAOYSA-N 393.491 3.018 30 1 GGEF Cn1ccnc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341941 KUHLOIRXDSFFQX-GHTZIAJQSA-N 377.375 3.433 30 1 GGEF N#Cc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879429 DGZJBJOJCKRMJT-UHFFFAOYSA-N 388.210 3.484 30 1 GGEF N#C[C@@H](NC(=O)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1 1772651358 DKHCHOQRKNHGLM-JFIYKMOQSA-N 399.458 3.260 30 1 GGEF CC(=O)Nc1ccc2c(c1)/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccccc1-2 169332617 IOHNIGNYWNRBRX-HDUHFAKSSA-N 381.476 3.143 30 1 GGEF CN1C(=O)CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]3CC[C@@](O)(C#CCCCO)[C@@]3(C)CC[C@H]12 26004640 FPBZYYUMJANNLN-QAGMZRMBSA-N 387.564 3.357 30 1 GGEF COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)CC(C)C)cc1OC1CCCC1 29389570 PYGGWLWYZUEZDS-INIZCTEOSA-N 399.509 3.101 30 1 GGEF N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1 43204914 FIZKJEAQFWGPCP-UHFFFAOYSA-N 387.439 3.055 30 1 GGEF Nc1cc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)ccc1F 66260212 XWHCDPBWCJXESZ-UHFFFAOYSA-N 380.445 3.316 30 1 GGEF Cc1cc(N/N=C/c2ccc(S(C)(=O)=O)cc2)c2cc3c(cc2n1)OCO3 84704184 SDSAJAQHXHPQHZ-KEBDBYFISA-N 383.429 3.121 30 1 GGEF CO/N=C1\C=C/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1 169298090 NAFCPJAGNZDFOZ-NZPGOWBPSA-N 393.823 3.125 30 1 GGEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C#N 261090486 DKMUBTFAPQAKGW-UHFFFAOYSA-N 375.388 3.188 30 1 GGEF N#Cc1nc(Cl)cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c12 587193171 BYTURQHJLHMEMG-UHFFFAOYSA-N 383.839 3.002 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCS2(=O)=O)c(F)c1 587916914 YFUSBNKJANLVEC-UHFFFAOYSA-N 379.840 3.427 30 1 GGEF O=[N+]([O-])c1ccc(/C=N/Nc2cc(N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1 71334979 FUNXECDUEFHVDD-XOBNHNQQSA-N 394.351 3.118 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(COC(C)=O)O1 195516523 KMXSIXIXRFATQL-IFTQARBDSA-N 390.476 3.352 30 1 GGEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@]2(C(C)=O)CO1 238782190 ZYZWUJQEZGXAGI-LCLGBWRQSA-N 394.895 3.212 30 1 GGEF CN(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893880 IQKKFXHGNSZVJN-UHFFFAOYSA-N 380.250 3.304 30 1 GGEF CCOC(=O)CCOCCCOCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587566743 YBMZLXUCBSJMQT-UHFFFAOYSA-N 379.844 3.007 30 1 GGEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587889972 IJDIBFSAIDEFAY-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF CCOC(=O)c1cn(C)c(=O)c(C#Cc2cc(Cl)ccc2OC)c1Cl 587911991 BBAWMJKWMOARRV-UHFFFAOYSA-N 380.227 3.277 30 1 GGEF N#Cc1nc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc-2[nH]c1C#N 587271826 JIWSRGDGLRLUDJ-UHFFFAOYSA-N 383.327 3.415 30 1 GGEF Cc1c([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587764823 RJZLOTRJCNQPRX-BMLIUANNSA-N 377.261 3.322 30 1 GGEF CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N\CCCCCC(=O)O 1779849924 YOAZPQOJEZRHPJ-VYVDHXHBSA-N 381.469 3.473 30 1 GGEF C[C@H]1CN(C(=O)Cc2ccccc2)CCN1C(=S)Nc1ccc(C#N)cc1 1857611669 NXEKIMZJULEAKU-INIZCTEOSA-N 378.501 3.030 30 1 GGEF C[C@@H](C#Cc1ccccc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656023 PRFHKUZGQBCNAA-LBPRGKRZSA-N 391.814 3.210 30 1 GGEF CC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@]2(C)OC=O)CC1=O 2356532837 ZECWNWQJWMQGJY-BXNXRFBQSA-N 378.465 3.123 30 1 GGEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@@H](C1)O[C@H]2[C@H]34 2356608986 LFEWQPDIOATPMH-KOBAZRBESA-N 376.493 3.308 30 1 GGEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/NC[C@H](c3ccccc3)N2)cc1 474606912 ICQCMPQEFWZGRJ-OAQYLSRUSA-N 385.471 3.311 30 1 GGEF C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857563065 SMABWKWHQKFGDR-UHFFFAOYSA-N 377.444 3.045 30 1 GGEF C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)O 11688109 ZNACXDXLLZVMDM-MNEFBYGVSA-N 387.501 3.122 30 1 GGEF O=C1C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@H]1Cc1c(F)cccc1Cl 957634016 CHVZAPLYRLQZHD-AWEZNQCLSA-N 387.794 3.492 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)CC=CC(C)(C)O)C1=O 2356383135 BOPUOIHQJXMJIR-YTEVENLXSA-N 386.444 3.447 30 1 GGEF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCC#N 4153328 UYYRDRATCLIWPN-FPOVZHCZSA-N 393.443 3.216 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)CCC=C(C)C(=O)O 2356575926 IBSUBHFSOZBARY-MMOPVJDHSA-N 378.465 3.042 30 1 GGEF O=C1CCCC2=C1[C@@H](c1[nH]ncc1Cl)N=C(Nc1nc3ccccc3o1)N2 95568042 ORBGGGFENULXFO-INIZCTEOSA-N 382.811 3.324 30 1 GGEF C[C@H]1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 253634663 IHQXBZZISKGVHI-QMMMGPOBSA-N 381.219 3.419 30 1 GGEF COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)nc1Br 587910739 QFYSIUYMBLCGKL-UHFFFAOYSA-N 381.613 3.088 30 1 GGEF COc1ccc(-c2nc3c(Cc4cccs4)c(N)nn3c(N)c2C#N)cc1 958029538 OTPBORFGLSFFIH-UHFFFAOYSA-N 376.445 3.093 30 1 GGEF O=C(NO)[C@@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1 591884 RUZDCFCMYATJSO-IBGZPJMESA-N 377.400 3.031 30 1 GGEF C[C@@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356626588 CWDZBHQRTKLAAL-LFIRMVKGSA-N 392.580 3.371 30 1 GGEF C=C1[C@H]2CC[C@]3([C@H]([C@H]2O)[C@]24[C@@H](OC)CCC(C)(C)[C@H]2C[C@H]3[C@H]4N(C)CC)[C@@H]1O 255272992 VHNCOQUXBOPWJU-YRNXTCKOSA-N 389.580 3.082 30 1 GGEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCN(C)CC1 299819858 GDMCQUBATIKMDR-MDZDMXLPSA-N 396.487 3.053 30 1 GGEF CCOc1cc(N)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889666 RUIAHMVOKYYGBL-UHFFFAOYSA-N 378.259 3.080 30 1 GGEF COc1ccc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2c1 587889720 VBGYOHMTHKDMSO-UHFFFAOYSA-N 388.254 3.360 30 1 GGEF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1nccc(OC)c1C#N)[C@@H](C2)C3=O 587432902 ZYZGCLGISFMIRL-LHSJRXKWSA-N 387.395 3.250 30 1 GGEF N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1 53298433 WWZNPNMHGHEVNB-UHFFFAOYSA-N 376.460 3.446 30 1 GGEF CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O 2356770418 PKJMKVUVJHKWBS-KVBTWZCSSA-N 378.509 3.292 30 1 GGEF Cc1cc(C)cc(S(=O)(=O)/N=C(\O)Nc2ncc(Br)s2)c1 45336327 BQEKEXJQGDNDDF-UHFFFAOYSA-N 390.284 3.237 30 1 GGEF COc1cc2c(cc1OC)CN(CCCCCCn1ccnc1/C=N/O)CC2 299826136 ZEMODPYGCFNJFJ-HZHRSRAPSA-N 386.496 3.327 30 1 GGEF N=c1[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2s1 587897997 ARPBPQMXOFZINM-UHFFFAOYSA-N 391.283 3.121 30 1 GGEF COC(=O)c1nc2n(n1)[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 13132133 NQQCVEIHHRVJHY-OAHLLOKOSA-N 386.839 3.376 30 3 GGEF O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)c1 1857535248 YGKJIAFAFOPKCR-FMQUCBEESA-N 397.412 3.031 30 1 GGEF COc1ccc(CCn2c(SCC#N)nc3ccsc3c2=O)cc1OC 2909197 YCUNVVXATIWMRV-UHFFFAOYSA-N 387.486 3.334 30 1 GGEF COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1OC 72175306 BQTUQQHIXRSNKZ-UHFFFAOYSA-N 381.167 3.439 30 1 GGEF COc1cnc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881756 ZWCUYZIRYSYMOJ-UHFFFAOYSA-N 379.243 3.116 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cc2c1OCC2 587887892 DILYAQHYNBQFNG-UHFFFAOYSA-N 390.266 3.131 30 1 GGEF CN(C)C(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882973 QDXKBPSOCZSZRV-UHFFFAOYSA-N 389.282 3.406 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(Cl)nn12 587890575 MSSRIRJLSYMSMP-UHFFFAOYSA-N 393.661 3.400 30 1 GGEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC#N 13676597 UADNMMTUONBPLW-IBGZPJMESA-N 379.460 3.429 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3)s2)C1 1857582555 WKFQUTAGSRQSMX-UELYTORLSA-N 377.897 3.302 30 1 GGEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12)NO 13808320 HHSADBHNZPOTTJ-UHFFFAOYSA-N 394.387 3.288 30 1 GGEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC(C)C)c(Cl)c1 66079229 QATVNLFXQDKUAP-QPSGOUHRSA-N 378.820 3.015 30 1 GGEF COc1ccccc1-c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1 82065242 XWARCPBMNVHWAI-IBGZPJMESA-N 379.460 3.146 30 1 GGEF COC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882525 DVNLEGCLKJEOJJ-UHFFFAOYSA-N 390.266 3.419 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1F 587896774 YNJUBYCTGBTWJE-UHFFFAOYSA-N 382.178 3.146 30 1 GGEF COc1cc(-c2nnc3ccc(-c4ccc(C#N)cc4)nn23)cc(OC)c1OC 1772585720 NJCCZWUPMLCKII-UHFFFAOYSA-N 387.399 3.356 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC 2356407420 XYHZPYVQGUNXAA-ZLGIVVLRSA-N 390.476 3.455 30 1 GGEF C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@@H]32 2356440000 JNAUHZYEDHLHAJ-DZJHOTPTSA-N 384.428 3.270 30 1 GGEF CCOC(=O)/C=C/c1c(C)nc2n(c1=O)[C@H](C)CC/C2=N\Nc1ccccc1 28257715 LZKJZMXHJVQPKE-FTINZKEPSA-N 380.448 3.299 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@H]1O)C(=O)[C@H](O)CC2)CCC=C(C)C(=O)O 2356575923 IBSUBHFSOZBARY-BLIXFSHQSA-N 378.465 3.042 30 1 GGEF C[C@H]1N=C(c2ccccc2)c2ccccc2N(C/C(O)=N/C[C@@H]2CCCO2)C1=O 34861064 VYKJTMPOFFZMSH-AEFFLSMTSA-N 391.471 3.395 30 1 GGEF N#CCCn1cnc(C[C@@H](CO)Nc2nccc(-c3ccc4ccccc4c3)n2)c1 45351544 QJHOKNYENMWWCP-NRFANRHFSA-N 398.470 3.422 30 1 GGEF N#Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cn1 143508954 YBXXVIFGZIITFW-GOSISDBHSA-N 389.415 3.136 30 1 GGEF COc1cc2c3c(c1)O[C@@]1([C@H](C#N)CN(C(=O)OC(C)(C)C)C14CC4)[C@@H](C2)C3=O 587445887 YRWQKQDMQUTSIH-OXDBHQQFSA-N 396.443 3.104 30 1 GGEF CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(CC)c1=O 1772576755 QTIVTZLLONAWRR-UHFFFAOYSA-N 381.457 3.256 30 1 GGEF C=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 13779955 CQFFQKYBSCXZRX-JJXSEGSLSA-N 397.256 3.485 30 1 GGEF CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)[C@@H]3CCCN3)s2)cc1 28953126 QUPQIRUKWYPYRV-BEFAXECRSA-N 399.516 3.331 30 1 GGEF O=C(NO)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 28951627 JQJBRPZCXQJZFP-UHFFFAOYSA-N 389.411 3.167 30 1 GGEF C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(O)ccc12 2356486786 DOQZQYIDQPDFDY-HARLFGEKSA-N 389.455 3.461 30 1 GGEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@@H]4O[C@]4(C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 2356569464 YEWVEDIZFROACO-IJKKBVRCSA-N 378.509 3.242 30 1 GGEF C=C(C(=O)OC)[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C[C@@H]1CC 2356651031 AGEICTTZLXNHHA-UQOODKLHSA-N 396.487 3.384 30 1 GGEF COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C\C(=O)C2 217050678 WJNTWPSDKYZENI-QZPNVGJNSA-N 380.824 3.410 30 1 GGEF Cc1nn(C)cc1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587757170 NMLZUKJTLDMIBE-BMLIUANNSA-N 377.261 3.322 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1C(=O)O 587881657 VMEJEEAIJSKVGB-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF COC1=CC=C/C(=C\NN2CCN(C3c4ccccc4-c4ccccc43)CC2)C1=O 13122668 DQCIIMMXLCLLFR-ISLYRVAYSA-N 399.494 3.432 30 3 GGEF COCCOc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OCCOC 40874063 QJIHCROKGYMFNF-UHFFFAOYSA-N 394.431 3.295 30 1 GGEF COc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC 73389312 TYFQPVKAOZXHTP-UHFFFAOYSA-N 387.399 3.271 30 1 GGEF O=C1Nc2ccccc2/C1=N\Nc1nc2ccccc2c(=O)n1Cc1ccccc1 103275950 VYJRBFIQDFHKMR-UHFFFAOYSA-N 395.422 3.213 30 1 GGEF CC(=O)O[C@H]1C[C@@H]2O[C@]3(C=C2C)OC(=O)C(C)=C3C[C@H]2[C@@H](C)C(=O)C=C[C@]12C 140576353 AUOMMFOGAUIRHO-SMAZSSBQSA-N 386.444 3.024 30 1 GGEF NCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885829 FQNNIHMNRPRXRA-UHFFFAOYSA-N 391.298 3.431 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)[C@H](C)N2C(=O)CCC2=O)cc1 587905087 KOEBDKLELHGQJA-AWEZNQCLSA-N 395.842 3.469 30 1 GGEF CCN1C(=O)N(c2ccccc2)[C@H]2NC(=S)N(/N=C/C=C/c3ccccc3)[C@H]21 1857763425 FFXQRSNHHWEXKO-JUGHFGTCSA-N 391.500 3.490 30 1 GGEF CC(=O)OC[C@]1([C@@H]2C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@@]34C)O2)O[C@@H]1CO 2356336040 GWONDNYOBDCCGQ-XHMTVPDMSA-N 380.525 3.470 30 1 GGEF CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@H]1O[C@@]2(C)O[C@@H](CC=C2C)[C@H]1C 2356645592 WWRZQUIPJGHZFD-IFIHUEJYSA-N 387.476 3.122 30 1 GGEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(F)cc2)CC1 72185434 KPVAKMCUOIVJOU-NKFKGCMQSA-N 387.411 3.342 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccc(N(C)C)cc2)cc1 40898437 DSICLPZQKOANGU-LPYMAVHISA-N 392.463 3.491 30 1 GGEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]34C[C@H]3CCSC(N)=N4)c2)nc1 95592270 WTFJZOZDEFATIG-CWTRNNRKSA-N 381.436 3.011 30 1 GGEF CC1=CC(=O)C(C(C)(C)CC(=O)N2CCN(c3ccccc3)CC2)=C(C)C1=O 473130594 LBBCVVJZLKOCQO-UHFFFAOYSA-N 380.488 3.166 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncnc(O)c2c1 587886581 MFHZWVABNTVXKD-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)C/C=C/C(C)(C)O)C1=O 598589 BOPUOIHQJXMJIR-LZYJKNIPSA-N 386.444 3.447 30 1 GGEF COc1ccc(C(=O)N=C2C=C(Br)C(=O)C(Br)=C2)cc1 3075623 JYUTVDRGCZNYSE-UHFFFAOYSA-N 399.038 3.417 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 29487000 GSTYJRWRSMNLET-OAPZCEPQSA-N 382.504 3.100 30 1 GGEF C[C@@]1(C(=O)NCCC#N)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61927598 SPUUYJLBXXGZKL-QHCPKHFHSA-N 375.472 3.229 30 3 GGEF C[C@@H]1CC/C(=N/Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 40632432 YXGDFQQKNOXXIB-OTPGIYSBSA-N 381.219 3.419 30 1 GGEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)/C(C)=C\C 238773867 XYHZPYVQGUNXAA-YZYBVCOZSA-N 390.476 3.455 30 1 GGEF Cc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c(C)c1 473172581 XZSKWABEXBTNNF-JMIUGGIZSA-N 377.396 3.376 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnnc(Br)c1 587890326 APZILMZOKXHOBF-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF N#Cc1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587188478 UBMYFOBTGNOVKG-UHFFFAOYSA-N 385.168 3.354 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)c1C(=O)O 587878172 PVLLHRQPJRLZDQ-UHFFFAOYSA-N 397.645 3.450 30 1 GGEF N#Cc1c(O)nc(SCC(=O)Nc2ccccc2O)nc1-c1cccs1 1857567323 UXYMKRGQNXNONL-UHFFFAOYSA-N 384.442 3.219 30 1 GGEF Cc1[nH]c2c[nH]c(=N)nc2c1-c1cccc(C#C[C@@](C)(O)c2nccs2)c1 1857601031 DMGCKUBTROHASO-HXUWFJFHSA-N 375.457 3.062 30 1 GGEF Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1 4237972 QOWFNZNDIAKQKO-QFIPXVFZSA-N 378.476 3.291 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2[C@@H]1OC(C)=O 2356466507 ISHULZYKQRCMJB-AGRHKRQWSA-N 388.416 3.351 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2cccnc2)c1 587885453 JEWBKBQMURBNAI-UHFFFAOYSA-N 385.254 3.285 30 1 GGEF CN(C)/C=C1\C(=O)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587572406 OYDCMICROZKLEX-VHBGOKFVSA-N 379.412 3.291 30 1 GGEF COc1ccc(Cl)cc1C#Cc1nc(Br)cn2cc(C#N)nc12 587912528 JQUSXUCYIAWLHL-UHFFFAOYSA-N 387.624 3.425 30 1 GGEF COc1ccc([C@H]2C3=C(CCCC3)Nc3nc(CC#N)[nH]c(=O)c32)cc1OC 103175692 ZLVMXHWQDYKWEG-SFHVURJKSA-N 378.432 3.239 30 1 GGEF CC(C)(C)c1ccc(CC(=O)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1 28455888 WEOSFVGEHCCELY-UHFFFAOYSA-N 390.505 3.316 30 1 GGEF CC(=O)O[C@@H]1C[C@]2(CO2)[C@@H](CCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@H]13 2356786930 TUWIOVPLTXSCOF-JHNTZSPXSA-N 388.460 3.282 30 1 GGEF C[C@@H](C(=O)O)N1C(=O)/C(=C/C(=O)Nc2ccccc2)S/C1=N\c1ccccc1 72116997 YTSWEJGGKLRSMZ-BQZXRICTSA-N 395.440 3.245 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)c4cccnc4)[C@@H]3CO)cc2)cc1 95897968 HGIGHZKGHYDAEV-ZLNRFVROSA-N 399.450 3.250 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C[C@H](C)C(=O)O)cc1 587917487 KRCFKPAXSMMPNV-ZDUSSCGKSA-N 392.860 3.243 30 1 GGEF N=c1cc2cccnc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587889811 BOBFASWTBHZEQL-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF COC1=C[C@@H](C(=O)NCc2ccccn2)[C@]2(C)Cc3ccccc3[C@@H]2CC1=O 169332545 LYHORZLOYXEBLX-SFYKDHMMSA-N 376.456 3.163 30 1 GGEF CONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1 13674004 TVPNMNQKHNYGNA-UHFFFAOYSA-N 382.468 3.174 30 1 GGEF COC(=O)C1=C2C=COC(C)=C2[C@](C)(O)/C1=C/C(=O)[C@@H](C)CCCCCCO 40953662 BJRVUWKADRHSIV-TVXHFNGESA-N 390.476 3.113 30 1 GGEF N#Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cc1 58494205 HDTQXGDKHLQISV-NRFANRHFSA-N 383.517 3.454 30 1 GGEF N#CCNC(=O)Cc1nnc(Cc2ccc3cc(-c4ccccc4)ccc3n2)o1 147600920 VTBKRCLWEFLCOW-UHFFFAOYSA-N 383.411 3.058 30 1 GGEF CCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587407173 YOLAKIZRESUFKV-FPTDNZKUSA-N 385.460 3.369 30 1 GGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3c(C#N)cnn3c2)N1 587795408 ONRPGQHLDSCPAO-ABKXIKBNSA-N 386.228 3.126 30 1 GGEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1O[C@@]1(C)CC=CC(C)(C)O 2356682984 CGXAJBTWWMSBAI-BTYIYWSLSA-N 390.432 3.064 30 1 GGEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)c2ccc(C#N)cc2)C=C1C 2356531421 YOIRHZCSFGGKJX-FDFHNCONSA-N 391.515 3.282 30 1 GGEF CC1=C(O)C(=O)[C@]23[C@H](C)CC[C@@H]2[C@H](C)CO[C@]32Oc3cc(O)cc(CO)c3C=C12 2356848076 PCFXNYBHUVSXEK-RRFRXDPDSA-N 398.455 3.470 30 1 GGEF COC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCCCC3)nc2)cc1 142361603 QFVWAFFOQCHFQQ-QGZVFWFLSA-N 378.476 3.154 30 1 GGEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC2=NC(=O)CS2)cc1 299823069 JUCBMIDXALUABN-NHDPSOOVSA-N 391.456 3.101 30 1 GGEF N#Cc1ccc2[nH]c(=NCCCNC(=O)c3cc(Cl)cc(Cl)c3)[nH]c2c1 473166256 FTGMHUHMBMSZTK-UHFFFAOYSA-N 388.258 3.395 30 1 GGEF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587229850 COPVUHRPNPLSIU-CHWSQXEVSA-N 394.397 3.490 30 1 GGEF N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1 13472088 INHVEWGDJNLCCN-UHFFFAOYSA-N 390.455 3.317 30 1 GGEF C[C@@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)C1CC1 169706387 JZVYNAMYDGTCSB-INIZCTEOSA-N 375.472 3.265 30 1 GGEF CN1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(F)(F)CC1 201211505 UQEKQAGMHSWEHA-JOCHJYFZSA-N 383.442 3.182 30 1 GGEF O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCC1 1857570012 AIZQDZTYNFFVSM-QGZVFWFLSA-N 378.350 3.234 30 1 GGEF CCCCC[C@H](O)C#C[C@@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@H]2C(F)(F)[C@H]1O 26404345 CBLJBAMYHQOPFV-WLKHHJNXSA-N 386.435 3.101 30 1 GGEF CC(C)C(=O)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 58523505 XMMUFWAHXUGKCD-LSHDLFTRSA-N 389.358 3.460 30 1 GGEF C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2OC(C)=O 2356516827 LCYNORHWGQHDLP-YGTCMRNSSA-N 384.428 3.167 30 1 GGEF CNCCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1 1911572812 ULUURYLQJVYZPU-UHFFFAOYSA-N 397.954 3.189 30 1 GGEF C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 45347581 YTZHJGKIZPAONK-ZHMGSYRWSA-N 378.501 3.171 30 1 GGEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)NC(C)C)[C@@H]3CO)cc2)cc1 95897639 KXASBJHTAOFEGV-NJYVYQBISA-N 379.460 3.132 30 1 GGEF COc1ccc(-c2nc3[nH]cc(C#N)c(NCC4CCN(C)CC4)c-3n2)cc1 653795113 IXXOFUFGYVUPSF-UHFFFAOYSA-N 376.464 3.210 30 1 GGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3c(C#N)cnn3c2)N1 587795411 ONRPGQHLDSCPAO-FVMDXXJSSA-N 386.228 3.126 30 1 GGEF O=Cc1cn2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587890710 BNKGJHUHSGBBTM-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF N#Cc1cccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586946545 ZWMABYYNLYOQHG-UHFFFAOYSA-N 384.442 3.235 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(OCC)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 15158304 CASQLMHFEQKREM-KESHLRAWSA-N 380.481 3.384 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)ncc2c1 587886667 OQPIZFOXTSDNJX-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(C)=O 587881238 JEQZTJDINWARGO-UHFFFAOYSA-N 378.259 3.123 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573113 XSESCRDCQKNHOD-AVBTWRTFSA-N 381.384 3.205 30 1 GGEF CCCn1[nH]c(=N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587881418 LKGYGRVQZOFHBC-UHFFFAOYSA-N 379.291 3.031 30 1 GGEF CCN1CCN(C)C/C1=N\c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1 169305569 NPEFAIPQXBJTAS-ZBJSNUHESA-N 381.436 3.144 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)O2 587397228 YGPJURHBKNXWFB-SZNDQCEHSA-N 385.464 3.452 30 1 GGEF O=C(O)[C@@H]1CCCN(CCON=C2c3ccccc3CCc3ccccc32)C1 13863081 QAHRRKXCHVXIFM-LJQANCHMSA-N 378.472 3.351 30 1 GGEF CC1(C)C2=Nc3ccccc3[C@]23C[C@@]2(NC(=O)O3)[C@H]1C[C@@H]1CCCN1[C@H]2C#N 205752660 MJAHQBSZAYUSFL-MKGFCTCPSA-N 376.460 3.253 30 1 GGEF Cc1ccc(C2=NN=C3[C@H](F)CC4=C([C@@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 1857540702 SEMIQEDIBNCCEI-RHSMWYFYSA-N 393.418 3.029 30 1 GGEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1 27557427 GRJBQGUTNJMKRH-LLVKDONJSA-N 392.799 3.176 30 1 GGEF C/C(=N\NC(=S)Nc1ccc(I)cc1)c1ccccn1 84653209 NRNNRLWHLIPYQW-VCHYOVAHSA-N 396.257 3.397 30 1 GGEF O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@@H]1c1ccc(F)cc1 103175347 LCQZOAFWEQAWRT-QGZVFWFLSA-N 375.812 3.410 30 1 GGEF C=CCN1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1ccc(OC)c(OC)c13 28224758 KDFRJSVRNVMBEI-UEVCKROQSA-N 385.504 3.286 30 1 GGEF COc1cc2cc(CCCOC(=O)c3ccc(C#N)cc3)oc(=O)c2cc1OC 36388705 PCTZRYFSZJDNPN-UHFFFAOYSA-N 393.395 3.471 30 3 GGEF CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(F)cc3)CC2)c1 1911574724 UJYFXYAZDJRXJN-UHFFFAOYSA-N 395.526 3.017 30 1 GGEF Cc1nnc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1 82157295 SOANGSSTROFDEJ-HNNXBMFYSA-N 394.353 3.085 30 1 GGEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1/C=C1\NC(=O)CNC1=O)OC(C)(C)C=C3 96086103 YIQGITGRXJJWJG-WJDWOHSUSA-N 391.471 3.403 30 1 GGEF CCO[P@@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)NO 299805887 DWFUVVZGNJNHKO-PPHZAIPVSA-N 388.404 3.391 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1O 587880538 QBPGQAAPSJYDPT-UHFFFAOYSA-N 392.238 3.416 30 1 GGEF C#CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769476 NSLZIQCLCDVAGE-MPBGBICISA-N 399.263 3.346 30 1 GGEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(C)=O 2356441750 DAQJZMZCFFUHCO-JWPKLBNJSA-N 390.476 3.455 30 1 GGEF CCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1 137253758 RYSZXLRUMKANPA-RCCFBDPRSA-N 394.537 3.392 30 1 GGEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 49115059 JNUAQNJRAJEFFU-SFHVURJKSA-N 386.404 3.122 30 1 GGEF CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C 84711902 QRFPAAIZIPRHSO-UHFFFAOYSA-N 385.431 3.292 30 1 GGEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221947674 GCXSGUXTOAGFNO-AWDZXFJFSA-N 387.483 3.075 30 1 GGEF COc1cc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc(OC)c1OC 96937767 KUWUQQLAPHZZES-GQCTYLIASA-N 382.368 3.421 30 1 GGEF O=Cc1cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1 587891182 RMNFRRXTWVYIHC-UHFFFAOYSA-N 386.238 3.164 30 1 GGEF CC(C)(C)n1cc(C#N)c2cc([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)cnc21 962916237 CHLGLWHASVLNLY-PKOBYXMFSA-N 392.434 3.490 30 1 GGEF O=CCc1ccc(C[C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962999288 VJUUGDZJKFGGDQ-JKSUJKDBSA-N 379.790 3.242 30 1 GGEF N/C(=N\CCCc1c[nH]cn1)NCCC[C@H](c1ccccc1)c1ccccn1 13816246 RTQSRKZAHAZDBL-HXUWFJFHSA-N 376.508 3.254 30 1 GGEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C)cc1Br 2356342871 IGCXCTNBCOLBCF-ILXRZTDVSA-N 392.366 3.388 30 1 GGEF O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 4004632 OLYQBDKDUPVRRB-CIAFOILYSA-N 381.413 3.362 30 1 GGEF CCCOC(=O)c1ccc(OC2=C(C)NN/C2=C2\C=CC(OCC)=CC2=O)cc1 100489615 BUMXAXARZRUYOU-CZIZESTLSA-N 396.443 3.285 30 3 GGEF CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C(\CO)c1ccc(O)c(OC)c1 85630732 IJURXWQVFXSMRR-YCPFAOKUSA-N 391.508 3.111 30 1 GGEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1 95797614 HOESIKAZXRTODT-CQOQZXRMSA-N 387.483 3.461 30 1 GGEF CCC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CNC(C)C 95662707 SJMANCOUAZXCQN-WMTXJRDZSA-N 382.548 3.292 30 1 GGEF C=C(C1CCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1 2356365162 GOHSWGBXIWFSMW-PIBZIWMISA-N 377.573 3.175 30 1 GGEF C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21 1911576920 FSZDKCYBRSEERX-ICSRJNTNSA-N 381.520 3.476 30 1 GGEF C=C(C(=O)OC)[C@H]1CC2=C(C)[C@@H](OC(=O)CC)CC[C@]2(C)C[C@H]1OC(C)=O 238759869 CJFLOEYIQWKUBV-LNNXQNCSSA-N 378.465 3.496 30 1 GGEF CN1C(=O)[C@H]([N+](=O)[O-])[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587511815 JESYILDZICNELB-UNMCSNQZSA-N 392.411 3.048 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1CO 587878725 RCNIDXYMRDJEQJ-UHFFFAOYSA-N 393.226 3.104 30 1 GGEF CCCCC[C@H](O)C#C[C@H]1[C@H](O)C(F)(F)[C@@H]2O/C(=C\CCCC(=O)O)C[C@H]12 39349533 CBLJBAMYHQOPFV-UEFQMVIESA-N 386.435 3.101 30 1 GGEF C=C(C(=O)Oc1ccccc1C(=O)OC)[C@H](O)c1ccc(Br)cc1 72175234 QPRAYXNAUHCAOK-INIZCTEOSA-N 391.217 3.431 30 1 GGEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587044672 MRACAXREBIJEDL-UHFFFAOYSA-N 375.175 3.087 30 1 GGEF CCOC1=C(OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587354021 SURHQCPYEUFCJR-VGOFRKELSA-N 398.386 3.496 30 1 GGEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587878579 LDBQNOOJJCUOMR-UHFFFAOYSA-N 378.215 3.194 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Br)c[n+]1[O-] 587912087 GCBAIUSJMQCPSS-UHFFFAOYSA-N 383.585 3.053 30 1 GGEF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C=C(C)C(=O)C[C@H]1OC2=O 2356714527 AFAXFXGTXQUJRU-QZTNQPLZSA-N 392.492 3.384 30 1 GGEF CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@@H]1[C@H](C#N)C(=O)OCC 29464691 QVLJEJGYBPEKCU-FUHWJXTLSA-N 398.459 3.256 30 1 GGEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)NC(C)C)[C@H]2C#N)cc1 95871782 JSSFTQYCWBISEN-PWRODBHTSA-N 379.460 3.132 30 1 GGEF C#CCCCn1c([S@@](=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299869098 UALUUJFVBHJEKW-VWLOTQADSA-N 394.287 3.295 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)CCNC2=O 587898923 PPPDEAFQNLKBNX-UHFFFAOYSA-N 393.295 3.051 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)nn1 587890375 DBFXDWVSGBCSOT-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF N[C@H](CCO)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881997 IZMQWOQYERKZEN-LJQANCHMSA-N 391.298 3.086 30 1 GGEF COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1O 12318343 WGCCUPABHFATCC-HFCQHAABSA-N 384.413 3.333 30 1 GGEF CC#CCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccn1 169709771 ALIXFYNHYATRIV-HTAPYJJXSA-N 393.487 3.339 30 1 GGEF C[C@@H]1CCC/C=C2\C(=O)C=C[C@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]23 100268828 YVGHORPQLXYUJK-BSXNZUPJSA-N 382.412 3.190 30 1 GGEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccc(C)s3)S2)cc1 28888532 CPMVNGPFBIITHC-ZROIWOOFSA-N 378.500 3.314 30 1 GGEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1 26295227 LPWCNNQIMBYXCE-LLVKDONJSA-N 392.799 3.176 30 1 GGEF CC1(C)[C@@H]2CC[C@@H](CCCCO)[C@]13CC(=O)C(CCCCN=C(N)N)=C3C2 85549648 XZQBPIWNPFGXHG-MCFFVMPBSA-N 375.557 3.305 30 1 GGEF biogenic,in-vitro CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)C[C@H](OC(=O)CC(C)C)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238759176 HSSQDYHMGNIPPC-XPYAVQPMSA-N 396.524 3.241 30 1 GGEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(C)=O)n1 587885845 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GFCHHJHQHLJENX-YTFSRNRJSA-N 399.450 3.250 30 1 GGEF COc1ccccc1-c1ccccc1[C@@H]1[C@@H](CO)N(C(=O)C2CCC2)[C@H]1C#N 95668267 QTSZKQFQUHEWSD-VWPQPMDRSA-N 376.456 3.341 30 1 GGEF C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587257579 GXVIMEZNIPXBJC-LJQANCHMSA-N 386.477 3.122 30 1 GGEF CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@H](/C=C(/C)C2=O)C1(C)C 169307064 WOQBUFGEWLXSNN-JTMYMWHESA-N 376.493 3.044 30 1 GGEF CCn1cc(-c2nc(/N=C/c3ccc(OC)cc3)n[nH]2)c(=O)c2ccc(C)nc21 1857541449 QNRKZWUPQPBJBH-SSDVNMTOSA-N 388.431 3.269 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356477680 DMGXAFCAJJJRDI-FIWGOTRQSA-N 390.476 3.448 30 1 GGEF C=C[C@](C)(CCC=C(C)CCC=C(C)C)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O 2356534000 VRQSNFOOJDBOLR-KNOXWWKRSA-N 396.524 3.430 30 1 GGEF CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@@H]2C 2356827406 HQGLTMUVZGGYQH-AIYYMTJKSA-O 377.549 3.476 30 1 GGEF Cn1cnc(CCNc2nccc([C@H](C#N)c3nc4ccccc4s3)n2)c1 36424224 OVSRYNZJXPTZSB-AWEZNQCLSA-N 375.461 3.130 30 1 GGEF Cc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3F)c(C#N)cc2c1 40011632 DBTBYSGOOZWPIJ-UHFFFAOYSA-N 398.463 3.335 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2cncnc2)[C@@H](CO)N3)c1 95878570 DSNYIWWXPOATMW-ZTCOLXNVSA-N 397.482 3.365 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(C(=O)O)c1 587883003 RCZWSOYIKOHXQM-UHFFFAOYSA-N 378.211 3.108 30 1 GGEF CCOCN1C2=C(C(=O)Nc3cccs3)C(=O)CCN2c2ccc(F)cc21 13817227 SOBWEYAPHDCRFJ-UHFFFAOYSA-N 387.436 3.331 30 1 GGEF CN1C(=O)C=C[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C#CCCCO 26002614 KBDBECGVTNGPEN-LMWRQSBWSA-N 385.548 3.133 30 1 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@@H]([C@@H](C)O)N(C)C1=O 2356719529 ALZYMNAJOKGMOH-VHSYRIKTSA-N 387.520 3.410 30 1 GGEF CC(C)[C@@H]1C[C@@H](COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1 220192754 UXFRLCSTYRJUCE-UGKGYDQZSA-N 390.483 3.420 30 1 GGEF COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC 84602050 DNMHNACGKZHMFU-VMPITWQZSA-N 388.332 3.425 30 1 GGEF C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@H](COCc1ccccc1)C(=O)O 253635662 ZNACXDXLLZVMDM-ATZDWAIDSA-N 387.501 3.122 30 1 GGEF COC(=O)C(C)(C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905816 JIHKWVLKSLRIPV-UHFFFAOYSA-N 386.831 3.352 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)cc(F)c3[nH]2)C1=O 587038479 JFWMOMUADMHKFR-JTQLQIEISA-N 384.230 3.257 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C(C)(C)CN)cc1 587917894 VPXPRMQYVKZQFK-UHFFFAOYSA-N 377.893 3.259 30 1 GGEF O=C1Oc2ccccc2[C@]2(c3ccsc3CCN2Cc2ccco2)[C@H]1[N+](=O)[O-] 962714105 QOJLWNMBIVXMQM-ICSRJNTNSA-N 396.424 3.207 30 1 GGEF O=C(NO)[C@@H]1COC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(F)c2)=N1 13474902 ZPUWKFVFBNTWDC-AWEZNQCLSA-N 398.312 3.074 30 1 GGEF CC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 13813440 CRZFJHYKXXQOID-JOCHJYFZSA-N 385.471 3.261 30 1 GGEF C[C@H](O)[C@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O 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KSTBRFAYWXRXEX-NWSAAYAGSA-N 394.533 3.202 30 1 GGEF CCN1C(=O)N(CC)[C@@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccccc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n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 253633036 GSTYJRWRSMNLET-OWERJGSSSA-N 382.504 3.100 30 1 GGEF COC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877987 XEIVXIYEPKIRGT-UHFFFAOYSA-N 391.254 3.073 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2OCCO2)n1 587890263 XXPVHQLRKMHNDL-UHFFFAOYSA-N 391.254 3.144 30 1 GGEF CC(C)(Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)COc1ccccc1C#N 5357150 RLHZDXDBSDXXNX-SFHVURJKSA-N 379.460 3.096 30 1 GGEF CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccc(F)cc2)c1 29044622 SRECGCFCXBFPTP-NSKAYECMSA-N 391.410 3.320 30 1 GGEF Cc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(Br)c1)C(=O)N2 40424114 LPIVCSJQSPETOK-UHFFFAOYSA-N 389.278 3.400 30 1 GGEF N#CC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 101693238 SWUYRFGFZDOBPZ-GASCZTMLSA-N 377.448 3.285 30 1 GGEF COc1cc(-c2n[nH]c3c2[C@@H](c2ccco2)[C@@H](C#N)C(=N)O3)cc(OC)c1OC 169690659 YHWFWDFTIUSLKT-IAQYHMDHSA-N 394.387 3.337 30 1 GGEF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586950296 UCKNOOOWZTYOCC-UHFFFAOYSA-N 394.378 3.416 30 1 GGEF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C#N)cc(Br)c2[nH]1 586962083 OHHLXWJBFWCDIK-LURJTMIESA-N 391.254 3.128 30 1 GGEF CCCc1c(O)ccc2c1O[C@](C)(c1cnc3c(C#N)cnn3c1C)CC2=O 587481649 HEHCMZJLOSNNGA-NRFANRHFSA-N 376.416 3.448 30 1 GGEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)CC)CC[C@@]2(C)C[C@@H]1OC(C)=O 2356505375 CJFLOEYIQWKUBV-DKXUYOFUSA-N 378.465 3.496 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@H]2C(C)=CCCC(C)=CCC[C@]1(O)COC(C)=O 2356535648 GLJMBPCZLHLZOZ-YWQQVWADSA-N 390.476 3.003 30 1 GGEF CCOC(=O)[C@H](C)SC1=NN/C(=C2/C=CC=CC2=O)N1c1ccc(C)cc1 104008723 MUQJXJZZDMDRTG-DCOQFNDQSA-N 383.473 3.267 30 3 GGEF C[C@H]1CCC/C=C2\C(=O)C=C[C@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@H]23 100268825 YVGHORPQLXYUJK-PRRKYHPMSA-N 382.412 3.190 30 1 GGEF CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12 26004634 FPBZYYUMJANNLN-LBYRQTAISA-N 387.564 3.357 30 1 GGEF COc1c(O)cc(C=CC(=O)c2ccc(O)cc2O)cc1C1=C(C)COC1=O 2356492740 BQEPWFXDUDTZOM-UHFFFAOYSA-N 382.368 3.038 30 1 GGEF C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)O[C@@H]4OCC 2356803403 XBJXAQOLFVUVAI-ISYHVGNFSA-N 378.509 3.449 30 1 GGEF C/C(=N\OCCO)c1ccc2ncc([C@@H](C)c3cc4cccnc4cc3F)n2n1 96170312 GDAYFDQSHBRCBT-VLJKMFQDSA-N 393.422 3.301 30 1 GGEF CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC(C)C)CCCCN3[C@H]2CO)cc1 95873516 PGRCEALDLIVZEQ-VJBWXMMDSA-N 397.563 3.037 30 1 GGEF CCOC(=O)c1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889424 KAHHJFXKMVGHJS-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF Cc1csc([C@](O)(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)C(F)(F)F)n1 587095120 YDTRJJOZPBVBQR-OAHLLOKOSA-N 377.351 3.064 30 1 GGEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1OCC2 587886199 KTNKKBQBYCATOZ-UHFFFAOYSA-N 388.250 3.451 30 1 GGEF Cc1cc([N+](=O)[O-])cc(C)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1 5930719 UFXAUTDOHDOICK-UHFFFAOYSA-N 377.364 3.386 30 1 GGEF CC/N=C1\S[C@H](C(=O)Nc2cccc(Br)c2)CC(=O)N1CC 13545773 DHZKLNCLTQFYMQ-JTFSYWPOSA-N 384.299 3.118 30 3 GGEF CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21 100821275 DYAAPRUNBKMNMF-SHTZXODSSA-N 376.468 3.143 30 1 GGEF CCCCOc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1 26150987 VEDUWHQSWSKRBI-UHFFFAOYSA-N 390.494 3.089 30 1 GGEF CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1 14594466 VOKSXQHAXBBDMM-JOCHJYFZSA-N 398.411 3.301 30 1 GGEF biogenic O/N=C(\NCc1cccnc1)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1 72185992 VFGMSAAVJGPEJE-UHFFFAOYSA-N 386.415 3.380 30 1 GGEF CC/N=C(\S)N/N=C\c1cc(Br)cc(Br)c1OC 33286710 HMRIGSYVGFSWIH-UUASQNMZSA-N 395.120 3.449 30 1 GGEF N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2ccccc12 43061967 NZBNSOUKYOEUFA-FQEVSTJZSA-N 391.858 3.474 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@H](CO)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O 49803407 ATKHXWANIMBQPI-FOPDQQCFSA-N 376.541 3.148 30 1 GGEF C=C[C@@]1(O)c2ccc(C(=O)N3CCN(C)CC3)cc2Oc2ccc(Cl)cc21 45356651 KRFTWIGDDOPHGW-OAQYLSRUSA-N 384.863 3.255 30 1 GGEF N#CCNC(=O)Cc1nnc(Cc2nc3c(-c4ccccc4)cccc3s2)o1 147406201 MMAIVBOTPCLDBQ-UHFFFAOYSA-N 389.440 3.119 30 1 GGEF N#Cc1cccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c12 587020091 WDSZCGRIFFSYJQ-UHFFFAOYSA-N 375.413 3.440 30 1 GGEF CC(=O)Nc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887457 OBKJKSNHVKLQAN-UHFFFAOYSA-N 390.270 3.366 30 1 GGEF CCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 14115716 YDVGWQCQUBLRBT-IPMKNSEASA-N 392.496 3.313 30 1 GGEF C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C/[C@@H](C)C1 169367899 CGUZQJIBCFQKJK-OTVTVBQTSA-N 384.900 3.292 30 1 GGEF Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1 104009258 ZFTWOEGAIHXURK-YDJIHCHBSA-N 393.487 3.072 30 3 GGEF C=CCCC[C@H](O)C[C@@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@@H](C/C=C\CCO)O2 39141154 YOCZDEFHAIBEAQ-YUFFJPHQSA-N 382.541 3.474 30 1 GGEF CO[C@H]1C2=C(C(=O)[C@]3(C(C)C)C(=O)C=C(C)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O 39032689 WQSUUGYPFJWLBY-ZCUVJPFNSA-N 398.499 3.420 30 1 GGEF CN(C)CCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 73196501 OKSFLRRJLJWYRK-LJQANCHMSA-N 393.512 3.144 30 1 GGEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC[C@H]3CCOC3)cc2)s1 36185044 IGZYPOHMVONKMC-HOCLYGCPSA-N 386.473 3.227 30 1 GGEF CCCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43628015 RZDZZBTWBKGKDC-QGZVFWFLSA-N 375.425 3.438 30 1 GGEF COc1ccccc1[C@H](C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N 82065423 KPOAOVJUBKKZJV-VQIMIIECSA-N 395.459 3.124 30 1 GGEF 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 238764302 PEMYQKCCIHCGME-HIUFNZKISA-N 390.476 3.042 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cc(F)ccc2F)C1 95594356 VZXRHZMRQAJWSG-WJNWYLSZSA-N 387.430 3.352 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c([N+](=O)[O-])cc1O 587893117 LYZYHKDZMDKQMA-UHFFFAOYSA-N 397.189 3.457 30 1 GGEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426338 BNJWBKHHTCKANI-JLHGSKIFSA-N 377.396 3.052 30 1 GGEF CCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O 66078319 YHBPDUQBTBEAFP-UHFFFAOYSA-O 385.525 3.322 30 1 GGEF C=CC(C)(C)N[C@H](CC)C(=O)N[C@@H](c1nc(C(=O)OC)cs1)[C@@H](C)CC 2356326376 WHMZADUPVDOIRR-GZBFAFLISA-N 381.542 3.466 30 1 GGEF C[C@](O)(C[S@@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017395 CGVXZIKBTNOKCZ-SOKVYYICSA-N 396.390 3.074 30 1 GGEF CC(=O)Nc1ccc(C2=NOC(C)(C)C(=O)N2Cc2cccc(C#N)c2)cc1 61906460 MTOOHPPYVOUDHS-UHFFFAOYSA-N 376.416 3.016 30 3 GGEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)O2 66124373 WGVZEUZLQNMEIK-ICSRJNTNSA-N 379.387 3.272 30 1 GGEF Cc1ccc([C@@H]2C3=C(CCCC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 66113694 KHQCRLTZKXMTJI-TZIWHRDSSA-N 375.424 3.441 30 1 GGEF CN(O)C(=O)C[C@@H](CCCc1ccc(C(F)(F)F)cc1)CP(=O)(O)O 584905594 QJHOMBPUEUGKSC-GFCCVEGCSA-N 383.303 3.060 30 1 GGEF in-vitro N#Cc1nc2nc(COc3ccc(Cl)cc3Br)[nH]c2nc1C#N 586975866 KPXWNSPEKPAFKG-UHFFFAOYSA-N 389.600 3.091 30 1 GGEF CCC1(C#N)CCN(C(=O)c2cnn(-c3nc(O)c4ccsc4n3)c2C)CC1 1857593699 DGFLLVQNXWVXCX-UHFFFAOYSA-N 396.476 3.047 30 1 GGEF CC1(C)OC2=C(C[C@@H]1OC(=O)c1ccc(C#N)cc1)C(=O)C(=O)c1ccccc12 35246728 CNUZOGJCTRCJJX-SFHVURJKSA-N 387.391 3.459 30 1 GGEF C=C(C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(OCC)C[C@]23O[C@H]2CC[C@@H](C)[C@]13C 238768281 UEYXHFVQQGVQGL-QDFMSXHXSA-N 376.449 3.058 30 1 GGEF C#Cc1cccc(Nc2ncnc3cc(O[C@@H]4CCOC4)c4c(c23)OCCO4)c1 653861924 ZTFLPLUQKZDWQE-MRXNPFEDSA-N 389.411 3.294 30 1 GGEF CC(=O)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587898124 CZJBKZVGFSIHIM-UHFFFAOYSA-N 382.272 3.119 30 1 GGEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1[N+](=O)[O-] 587885906 WQWBABZXCPRNGS-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3c(C#N)cnn3c2)N1 587790964 DMBSVKCNKTWURM-XXFAHNHDSA-N 386.228 3.126 30 1 GGEF CC(C)Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587887368 LFFWLBPXRPTRRQ-UHFFFAOYSA-N 392.286 3.468 30 1 GGEF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 587196211 UEGZDSNGYQZQOF-UHFFFAOYSA-N 389.419 3.443 30 1 GGEF CCCCN1C(=O)[C@@]2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 73312671 YOPYWAJTLHTTOZ-DEOSSOPVSA-N 386.451 3.350 30 1 GGEF CCCCCCCCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 43706250 NHOFNSUYRWYMES-IBGZPJMESA-N 380.554 3.458 30 1 GGEF O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCCCCC1 653795183 WTJQTMNXICSKCX-XDOYNYLZSA-N 398.488 3.272 30 1 GGEF Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C 168147695 SCTROFAFVZDPGV-QFIPXVFZSA-N 378.428 3.006 30 1 GGEF COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)CC(C)C)cc1OC1CCCC1 29389573 PYGGWLWYZUEZDS-MRXNPFEDSA-N 399.509 3.101 30 1 GGEF C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)O[C@]2(OC)C[C@@H]1O 238743297 OJMACNQGDYEMRF-ZWKLFIFQSA-N 390.476 3.406 30 1 GGEF C=C(C(=O)OC)[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2C[C@H]1CC 238766072 AGEICTTZLXNHHA-NLCWTHGUSA-N 396.487 3.384 30 1 GGEF CC(C)(CO)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888558 OBXHUYDDHTZVPN-UHFFFAOYSA-N 391.298 3.369 30 1 GGEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CO)c1 587882501 DDEAAGCKOMIEFZ-UHFFFAOYSA-N 378.255 3.205 30 1 GGEF CCOC(=O)C(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905111 LFDLIEOUTIDAPA-UHFFFAOYSA-N 384.815 3.453 30 1 GGEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1 13863200 SILIZLDVCNOAMI-NSHDSACASA-N 392.799 3.176 30 1 GGEF CC1(C)OB(c2ccccc2/C=N/NC(=S)Nc2ccccc2)OC1(C)C 1857764444 YMHACLXRJCTGEJ-HYARGMPZSA-N 381.310 3.306 30 1 GGEF CCCCCCCCS(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O 100795703 QJNWDEWPOBHONP-KRWDZBQOSA-N 381.494 3.226 30 1 GGEF CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 27627040 HETKURZEOSHIHW-OALUTQOASA-N 376.497 3.400 30 1 GGEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2C1=O 101304183 QNLKGIOUQFRMFN-YPKPFQOOSA-N 386.161 3.329 30 1 GGEF CC1=C2OCCCCCCN3C(=O)[C@@](O)(c4cc(F)ccc43)[C@]2(C)SC1=O 71319336 YSEPEEHKLNDHHA-UXHICEINSA-N 391.464 3.257 30 1 GGEF CN(C)[C@@H]1CCN(c2cc(Nc3ccccn3)nc(-c3cccc(C#N)c3)n2)C1 84617823 RVONZPKUQHHDTQ-GOSISDBHSA-N 385.475 3.294 30 1 GGEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)Nc1ccccc1 45497490 WHVILFJSEYISRF-UHFFFAOYSA-N 380.351 3.228 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)nncc2c1 587885745 CRRUNVFVJHEUHF-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF CCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587885850 VCEQOTAEAQVXHB-UHFFFAOYSA-N 394.258 3.009 30 1 GGEF CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)N(C)C)cc2)cn1 169706433 SZVAUHQEBPFIGV-SJORKVTESA-N 379.508 3.289 30 1 GGEF COc1ccc(-c2cc(OCCCCC(=O)NO)c3ncnc(C)c3c2)cn1 1857615314 NXWFBAOQDZQMOX-UHFFFAOYSA-N 382.420 3.063 30 1 GGEF CCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 58569274 NZIDKBFZBCJNNI-UHFFFAOYSA-N 386.540 3.443 30 1 GGEF CC(=O)OCC=CC#CC#CC=CC=C[C@H](CCOC(C)=O)OC(=O)C=C(C)C 2356404052 BVSZAUUZUURPHD-JOCHJYFZSA-N 398.455 3.056 30 1 GGEF CC(=O)OCC=C(CO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1O[C@@]12C 2356769651 KSFPKPWLSKMJRE-VUJGZXDOSA-N 380.525 3.229 30 1 GGEF C[C@H](NC(=O)[C@]1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1 26167760 KTCQIEYOEJIFPS-KSFYIVLOSA-N 383.513 3.340 30 1 GGEF N#C[C@@H](C1CCCCC1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219319311 LWNCMOYGNIEUBB-IBGZPJMESA-N 394.498 3.459 30 1 GGEF C/C(=N\N)[C@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807325 XKEMNIJCNUTONK-UHZFAOEOSA-N 379.460 3.143 30 1 GGEF C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CC/C=C(\C)C(=O)O 96933286 QETAPCLLJJFFKU-IBHBTLNGSA-N 378.465 3.042 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)Cc1cccnc1 95667895 GHYPYEGRPYMMTG-ZDXQCDESSA-N 383.451 3.170 30 1 GGEF Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)[n+](=O)c2cc(Cl)ccc2n1O 653723901 LCXOGSYFNUPVNU-ZZXKWVIFSA-N 376.732 3.152 30 1 GGEF Cc1ccc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890270 YIVKWKJCWOLOGC-UHFFFAOYSA-N 378.215 3.315 30 1 GGEF O=C1C[C@@]2(COC(CN3CCCCC3)=CC2=O)Oc2c1ccc1c2CCCC1 587515286 RRFGZOGSRPTCDA-QHCPKHFHSA-N 381.472 3.239 30 1 GGEF N#Cc1nc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2nc1C#N 587122427 LUXOOCDPRHHFTD-UHFFFAOYSA-N 390.350 3.428 30 1 GGEF CCc1ccc2c(c1)[C@@]1(NCCc3c(C)ccnc31)c1cc(C#N)c(N)nc1O2 963072779 VFAHGASZTOYLSJ-HSZRJFAPSA-N 383.455 3.345 30 1 GGEF NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCCCC3)c1)C2=O 169348810 XYYXRJFUXCVMIR-HKWRFOASSA-N 392.455 3.266 30 1 GGEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356398482 SQOCWKNXBUYSGR-SCTDSRPQSA-N 395.469 3.263 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356425359 KOMWQYMOXRULMO-FACIQBDNSA-N 396.480 3.173 30 1 GGEF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C 2356458470 OBTMSZCOALAQMT-FYQGMOLJSA-N 394.508 3.327 30 1 GGEF N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1 144335655 GNDVFMJBVIZDGV-UHFFFAOYSA-N 398.470 3.038 30 1 GGEF Cc1c(I)cnn1[C@H](C)c1nc2cccc(C#N)c2[nH]1 587182486 PWIAQTLDCVZQKQ-SECBINFHSA-N 377.189 3.153 30 1 GGEF CCOC(=O)[C@H](C#N)[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587732826 MWGQXVCEPLKQHR-ANTHHZPCSA-N 383.261 3.431 30 1 GGEF N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1 14975664 QBWAJZHPSIDRDI-UHFFFAOYSA-N 394.866 3.319 30 1 GGEF in-vitro CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(O)cc2)n1 1857583705 YSEMZNQAEULHLG-UHFFFAOYSA-N 391.499 3.456 30 1 GGEF O=C(O[C@@H]1C#CCSCC#CC=C1)c1ccc2c(c1)C(=O)c1ccccc1C2=O 254130896 HPDKUMPHBWGGBY-KRWDZBQOSA-N 398.439 3.297 30 1 GGEF CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OCc1ccccc1 27618532 KLZNNJWZKFJJQR-ROUUACIJSA-N 376.497 3.447 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356611582 BNMPGZXXANYEBO-QROAFCQGSA-N 388.460 3.414 30 1 GGEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 82230815 DKUQQVWAFYSFQU-PLEPIPPMSA-N 399.443 3.409 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H]2CC=C(C)[C@@H](O)C2)C1=O 238745697 SIVSBSFQPTVVGC-YSCISBKTSA-N 398.455 3.447 30 1 GGEF C=C1C[C@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12 238738699 HQARFHQMWNQSHT-JNUCIIFKSA-N 376.493 3.439 30 1 GGEF CCOC(=O)[C@H](C#N)[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587732828 MWGQXVCEPLKQHR-PGQWDYDZSA-N 383.261 3.431 30 1 GGEF CC(C)c1nn(C)c2c1[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)s1)NCC2 962915140 UFKLKNGRYPZPKB-SFHVURJKSA-N 387.358 3.139 30 1 GGEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)cc1F 169708949 PKQASKYTZQOSRJ-YEOLMYPVSA-N 394.475 3.117 30 1 GGEF CCOC(=O)CN(c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 592530 PPDXCJJGCZHNFV-RTWAWAEBSA-N 380.444 3.201 30 1 GGEF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCC#N 4153327 UYYRDRATCLIWPN-PZJWPPBQSA-N 393.443 3.216 30 1 GGEF Cc1ccc(C[C@@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 26176314 SPXOXGXSJUFLPL-HXUWFJFHSA-N 390.535 3.367 30 1 GGEF CC(=O)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(-c2ccccc2)c1 82061630 MAXXIYMCBQZQHY-SFTDATJTSA-N 391.471 3.095 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C1=O 587038288 GCLVHDIYRKJQHE-LBPRGKRZSA-N 380.351 3.246 30 1 GGEF N#Cc1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598814 YNXLSUJDPKIMBQ-AVRDEDQJSA-N 384.347 3.073 30 1 GGEF C=CCN(C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)OCC 587569109 FBVXEYOWPOTNJQ-ZWKOTPCHSA-N 383.400 3.367 30 1 GGEF COc1cc(N)c(I)cc1-c1nc2ccc(C#N)cc2[nH]1 587178947 OQEXFUOUGJXCQV-UHFFFAOYSA-N 390.184 3.297 30 1 GGEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(CCO)C3CCCCC3)[C@@H]2CC1 1857613061 LAFIZQUJPQBTSX-YKZCJQPKSA-N 391.552 3.449 30 1 GGEF CC1(C)CC(=O)C(/C=N/n2c(C(F)(F)F)nc3ccccc3c2=O)=C(O)C1 8579275 OSKIJRZVTMMZFP-LSFURLLWSA-N 379.338 3.450 30 1 GGEF CC(C)C[C@H](NC(=O)c1cc(-c2cccnc2)c(Cl)s1)C(=O)NCC#N 82065575 HYSRCSRROPEUKK-AWEZNQCLSA-N 390.896 3.248 30 1 GGEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCOCC1 95897862 HYENLNSJBZOUSL-BDTNDASRSA-N 394.446 3.098 30 1 GGEF C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccc(-n2c(C)ccc2C)cc1 103238086 IUKKSIAZKPIAHZ-CJLVFECKSA-N 382.489 3.379 30 1 GGEF CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cc2cc(Cl)ccc2[nH]c1=O 103283165 DSTBMZQNTOEDMK-MRXNPFEDSA-N 387.892 3.344 30 1 GGEF N=C(N)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882347 VXUQCLZEODQRMF-UHFFFAOYSA-N 375.259 3.009 30 1 GGEF Cc1cc2c(cc1O)[C@](CC#N)(c1c[nH]c3cc(F)ccc13)N[C@H](C(=O)O)C2 963493450 WFZZBNXMSUHRLJ-GHTZIAJQSA-N 379.391 3.077 30 1 GGEF CN(C[C@]1(c2cccc(Cl)n2)CO1)S(=O)(=O)c1ccc2c(c1)CCCC2 103277539 VHETZTJVIFPRGX-LJQANCHMSA-N 392.908 3.160 30 1 GGEF C/C=C(\C)C(=O)[C@H](CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13 103195071 TUGFWGXRDRSBQN-WAQLMLCQSA-N 399.450 3.303 30 1 GGEF CCC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N 118183677 KGBMZOTYBPNWBD-STQMWFEESA-N 392.219 3.451 30 1 GGEF O=C(CCCCCCCSc1nc(CCc2ccccc2)cc(=O)[nH]1)NO 35050415 ALQKGXUYGGUXKZ-UHFFFAOYSA-N 389.521 3.493 30 1 GGEF O=Cc1n[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886967 XPGADDHGNQMPQL-UHFFFAOYSA-N 386.238 3.393 30 1 GGEF N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1 13676605 DWFFMEGYLGKXHE-QFIPXVFZSA-N 383.451 3.334 30 1 GGEF in-vivo COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)c1 103990230 ISXFINQXBOAMRD-HQMFNGAOSA-N 390.395 3.305 30 3 GGEF CCOC(=O)C(/C=N/c1cscc1S(=O)(=O)C(C)C)=C(/O)OCC 101480201 FXMKSHKVCAVZAY-UWECAAFMSA-N 375.468 3.002 30 1 GGEF C=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356844650 NXOWDPQSGSJORW-SFTDATJTSA-N 390.439 3.300 30 1 GGEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1 27311511 BYUMFTKUIXAFNT-SFTDATJTSA-N 396.487 3.254 30 1 GGEF COC(=O)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878843 WEFXXAZZJFXVFG-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc[nH]c1Br 587890946 ZUZSDRATOJPGDE-UHFFFAOYSA-N 387.064 3.189 30 1 GGEF COc1cccc([C@@]2(CCCC#N)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922681 GJTOXAJXFFDOLU-HSZRJFAPSA-N 377.488 3.480 30 1 GGEF N#Cc1ncc2nc1OCCCCCOc1cc(O)c(Cl)cc1NC(=O)N2 14958175 XDVWOQYVVUDERA-UHFFFAOYSA-N 389.799 3.293 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)=CC[C@H]2OC(C)=O 2356426426 YJMPAMCVOGBCMR-HWQAQQKDSA-N 392.492 3.225 30 1 GGEF COc1ccccc1-c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)C2CCC2)[C@H]1CO 95667327 QTSZKQFQUHEWSD-JAXLGGSGSA-N 376.456 3.341 30 1 GGEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)ncnc2[nH]1 587086830 HSQCBHVITNPWPF-UHFFFAOYSA-N 398.597 3.089 30 1 GGEF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@H]32)C1 1708288 LLUBVGAUALLRPJ-HGWRGTDWSA-N 375.465 3.235 30 3 GGEF CCCCCCCCCCCCCC(=O)C1=C(O)[C@@H]([C@H](O)C(=O)O)OC1=O 2356343386 NIYLVPFPYGJVPN-ROUUACIJSA-N 384.469 3.440 30 1 GGEF N[C@@H](c1ccccc1)c1csc(Nc2ccc(/C(O)=N/CCCO)cn2)n1 61906298 HQLTVHUTNBCEAS-KRWDZBQOSA-N 383.477 3.017 30 3 GGEF CCCC=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@@]1(C)[C@]21CO1 2356473625 LLGZYQNOOOCMRJ-CVZFDAGRSA-N 386.488 3.491 30 1 GGEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356868023 PZEIRMABYGRNGV-PWRODBHTSA-N 381.544 3.452 30 1 GGEF C#Cc1cccc(NC(=O)c2cccc(NC(=O)CCCCCC(=O)NO)c2)c1 84758199 NOLGGEQMSBTTPS-UHFFFAOYSA-N 393.443 3.315 30 1 GGEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@@H](CO)N3)c1 95878569 DSNYIWWXPOATMW-AGILITTLSA-N 397.482 3.365 30 1 GGEF C#C/C=C\[C@@H]1[C@@H]2[C@H]3[C@H]4O[C@@H]2C[C@H]4O[C@@]3(Br)[C@@]1(Br)CC 95912767 XAQWUXTZRKVJKC-ONTHXMEGSA-N 388.099 3.243 30 1 GGEF biogenic,in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Br)n1 587889941 GYRUFPCLKVTLIB-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881136 OUWRCOZODGFJLT-UHFFFAOYSA-N 390.222 3.215 30 1 GGEF CCOC(=O)C[C@]1(CS)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844912 PJAQUWAENPCISG-BJOHPYRUSA-N 376.291 3.201 30 1 GGEF C[C@H]1CC/C(=N/Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)O)c(=O)n21 101173844 YXGDFQQKNOXXIB-BXZKHMCUSA-N 381.219 3.419 30 1 GGEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cnccn2)CC1 2356683802 DMNAQKTVHWQKIX-UFYCRDLUSA-N 381.524 3.284 30 1 GGEF COc1c2c(c(O)c3c(OC)c(C)ccc13)C(=O)C1=CC[C@](C)(O)C[C@H]1[C@H]2O 13368541 DLWWLZQHBLQMBR-XJDIIYGHSA-N 384.428 3.188 30 1 GGEF biogenic COCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575719 QADFBNKJQJPIGV-RXMQYKEDSA-N 388.129 3.211 30 1 GGEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cnn1 587890579 MWWRPKHOUZDBAH-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF N#Cc1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878695 PSYBEKUVZKKLFL-UHFFFAOYSA-N 388.210 3.484 30 1 GGEF CN1c2ccccc2C(=O)[C@H](/C(S)=N/c2ccc(F)c(Cl)c2)S1(=O)=O 18099587 YEGCXUHHMCBDSM-OAHLLOKOSA-N 398.868 3.470 30 1 GGEF CC1=N/C(=C/c2ccc(F)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103187954 RTKHXBKWMYVXMA-JGYDOUFFSA-N 395.463 3.189 30 1 GGEF COc1ccc(C#N)cc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1 103281434 KGDQHXQPIXGHBQ-UHFFFAOYSA-N 397.456 3.317 30 1 GGEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O 2356589589 KORREFUCEHZSEK-SXFAUFNYSA-N 390.476 3.003 30 1 GGEF O/N=C1\CCc2cc(-c3[nH]c(CN4CCOCC4)nc3-c3ccncc3)ccc21 40918516 DWFBOJKMUCONPK-LGUFXXKBSA-N 389.459 3.095 30 1 GGEF CC(=O)OC/C=C(/COC(C)=O)[C@H](C/C=C(\C)C#CC=C(C)C)OC(C)=O 13384228 INCNWKZUKOJACC-KADDQXNUSA-N 376.449 3.277 30 1 GGEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)oc2ccccc2c1=O 8381915 MPTPSLJOZWZSRT-HPMPDSITSA-N 376.368 3.095 30 1 GGEF C[C@@](CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O 73310078 DFONFIUQWKAIFV-GOSISDBHSA-N 381.881 3.248 30 1 GGEF Cc1c(C(=O)/C=C/c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 40393101 RWGIXJNCVTVDHC-DHZHZOJOSA-N 385.217 3.074 30 1 GGEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34C[C@H]3CCSC(N)=N4)c2)nc1 95590293 WTFJZOZDEFATIG-BLVKFPJESA-N 381.436 3.011 30 1 GGEF N=C(N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894667 UXEAESLWGCCECU-UHFFFAOYSA-N 378.234 3.127 30 1 GGEF N#Cc1cnn2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587585235 CVVZVZRVUDDLBY-FXAWDEMLSA-N 384.351 3.009 30 1 GGEF CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12 169310678 WLKJRDDXFQEKNZ-KRWDZBQOSA-N 378.476 3.238 30 1 GGEF C[C@@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@@]2(O)C[C@@H](O)CC[C@]12C 2356444081 JCRLDSCFBFVIJA-GAQSZNQRSA-N 376.537 3.478 30 1 GGEF CC(C)C[C@@H](C(=O)NCC#N)c1csc(-c2ccc(N3CCOCC3)cc2)n1 59701661 JKBXZUMBJZWLNJ-GOSISDBHSA-N 398.532 3.416 30 1 GGEF CC(=O)O[C@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72182913 VDOGPGCFWWHLQS-KZULUSFZSA-N 388.416 3.096 30 1 GGEF Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C#N)cc1 40943229 BKJSZUIOVOBQDB-UHFFFAOYSA-N 378.339 3.175 30 1 GGEF N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1O[C@H]1CCCNC1 82152833 WVKQZFKFRKWFMD-ZDUSSCGKSA-N 380.839 3.424 30 1 GGEF CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O 43589874 LWWNRGLSWFLAHH-IPMKNSEASA-N 394.487 3.037 30 1 GGEF C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(C)=O 238757560 VRQSNFOOJDBOLR-IGMHZDTRSA-N 396.524 3.430 30 1 GGEF O=C(/C=C/c1ccc(O)cc1)CC(=O)NC1CCN(Cc2ccccc2)CC1 653889629 SRAOYAVCDKQURE-DHZHZOJOSA-N 378.472 3.145 30 1 GGEF COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1OCC(=O)NC(C)C 587224585 PCBQWJMBLKYQDV-UHFFFAOYSA-N 399.838 3.062 30 1 GGEF CC=C(C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@]1(COC(C)=O)CO1 2356462623 YRRJFKMEPWJMEN-NRFANRHFSA-N 390.432 3.046 30 1 GGEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(C(N)=O)c1 113411277 COFLIQPKLPXTBO-INIZCTEOSA-N 378.472 3.041 30 1 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H]([C@H](C)O)N(C)C1=O 2356580343 OWLLKWVVYKECIA-NUQWEJKYSA-N 387.520 3.410 30 1 GGEF CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@@H]4O[C@@H]4C)[C@@](C)([C@@]2(C)CC1)[C@@]31CO1 2356619108 TWNZVTVBOFBEQD-OGGGKMGXSA-N 386.488 3.491 30 1 GGEF N#CCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1 82065665 OIVJHSVMWMVDNL-OAQYLSRUSA-N 387.439 3.317 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@]1(C)CC[C@H]2O1 238780060 SBHQTFJDBYTNNZ-JGAQBGERSA-N 392.492 3.465 30 1 GGEF O=C(O)Cc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892655 BSPMZEGHEUOOAV-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF Cc1c(I)cnn1[C@H](C)c1nc2ccc(C#N)cc2[nH]1 587181934 IPJHREUTVOGKFN-SECBINFHSA-N 377.189 3.153 30 1 GGEF CNCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886258 NBLZEBUPBBSRDD-UHFFFAOYSA-N 391.298 3.302 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 169312882 GSTYJRWRSMNLET-MHVGAEQCSA-N 382.504 3.100 30 1 GGEF CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2C 598650 RPFBSCLXMNVMRP-AVOUXACISA-N 375.900 3.068 30 1 GGEF investigational C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(OC)c(O)c4)c(O)c(=O)c3c2O)O1 14827714 NLTXDVGIENJDHL-CQSZACIVSA-N 382.368 3.465 30 1 GGEF biogenic CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCCCN(C)C)cc2)s1 40584293 JSQPEJPAPPZMEL-HNNXBMFYSA-N 387.505 3.142 30 1 GGEF CO/N=C(\N)c1cccc(COc2c(Cl)cc(/C(N)=N/OC)cc2Cl)c1 96910530 YHCOOSWZQNCCRQ-UHFFFAOYSA-N 397.262 3.106 30 1 GGEF COC(=O)c1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878181 QFZUGNXSRGXGPL-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587890311 ZXHRQPSYIIAKRG-UHFFFAOYSA-N 377.227 3.105 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587402122 YPVPMEBDMJFYRG-YEJXKQKISA-N 383.448 3.204 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 1857566576 NVGXWUNVMUJEBS-WESIQLJASA-N 375.856 3.224 30 1 GGEF C/C=C/C=C/C=C/c1cc(O)c2c3c1C1=C(CO[C@H](CO)C1)C(=O)[C@@]3(C)OC2=O 13304803 ORBXWZSWCVYENA-FKWVPTGZSA-N 394.423 3.041 30 1 GGEF COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 13813206 DHGIUNURIAYCCZ-UHFFFAOYSA-N 375.472 3.171 30 1 GGEF Cn1c(-c2cccc(Cl)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21 13861452 NWEDFHMSKUGASR-UHFFFAOYSA-N 381.867 3.313 30 1 GGEF CN1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1 95875367 XOKMPFCSEYGAFJ-RBZQAINGSA-N 378.491 3.080 30 1 GGEF NCCCNCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O 101642635 ZZHWDUZTBUKEST-UHFFFAOYSA-N 387.483 3.174 30 1 GGEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@H](C)[C@H](C)O)CN(C)[C@@H]1C2 253633043 GSTYJRWRSMNLET-XSLRHLANSA-N 382.504 3.100 30 1 GGEF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(C)C(=O)CO 299804563 FXBVINCSIJOIGL-PWESQDLNSA-N 390.495 3.171 30 1 GGEF N#Cc1nc2nc(COc3ccccc3C3SCCS3)[nH]c2nc1C#N 587044587 ZJTYVGWNYPTIAC-UHFFFAOYSA-N 380.458 3.154 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCN(C)CC2)cc1 587907576 NYYODISMRHAXRF-UHFFFAOYSA-N 384.907 3.375 30 1 GGEF COc1cc(Cc2cnc(N)nc2/N=C/c2ccc(C)cc2)cc(OC)c1O 1772570256 JOVUGCVLBXXYNZ-FOKLQQMPSA-N 378.432 3.431 30 1 GGEF COc1ccc(OC)c(/C=N/c2n[nH]c(/N=C/c3cc(OC)ccc3OC)n2)c1 103217026 COECDYUPGPIJMJ-XHQRYOPUSA-N 395.419 3.340 30 1 GGEF COC(=O)C1=C[C@@H]2O[C@]2(C(C)C)CCC(C(=O)OC)=CCC[C@@]2(C)O[C@@H]2CC1 2356752615 CMMSHXJIVVKGEQ-OSZJIOELSA-N 392.492 3.491 30 1 GGEF CCOC(=O)c1ccncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887824 AUAZKKSCYIMXOF-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF COc1cc(Br)c([C@H](N)c2nc3ccc(C#N)cc3[nH]2)cc1OC 586975012 IRNOGINNTMGEQQ-INIZCTEOSA-N 387.237 3.262 30 1 GGEF O=C(CCCCCCNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)NO 13490068 KYMVLBVBXXOHIU-UHFFFAOYSA-N 387.358 3.252 30 1 GGEF C=C1CCN([C@H](C(=O)NCc2ccccc2)C(C)C)S(=O)(=O)c2ccccc21 13660008 YAPFJQAAGSJKKN-NRFANRHFSA-N 398.528 3.435 30 3 GGEF C[C@@H](C(=O)Nc1cc(F)cc(C#N)c1)N(c1ccccc1Cl)S(C)(=O)=O 169302643 XRXKVNKKRNTFRS-NSHDSACASA-N 395.843 3.144 30 1 GGEF CC(C)(C#Cc1ccc([C@@H]2Nc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O 1857637099 IVMRYBRYNPGRCB-KRWDZBQOSA-N 380.448 3.235 30 1 GGEF CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3C1=O)C(=O)N2 34633950 BKLVJGBLXVWFCJ-NXVVXOECSA-N 398.216 3.379 30 1 GGEF CCOc1ccc(Oc2cc(/C(=N/O)N3CCN(C(C)C)CC3)ccn2)cc1 72183784 FXDASABXRBBWHX-LNVKXUELSA-N 384.480 3.434 30 1 GGEF C=CCn1c(-c2cc3c(cc2C=O)OCO3)cc2ccc(OC)c(OC)c2c1=O 72113771 IJUFYMRZNKQBDL-UHFFFAOYSA-N 393.395 3.413 30 1 GGEF CC(=O)[C@H](C#N)NC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(-c2ccccc2)c1 82061633 MAXXIYMCBQZQHY-RTWAWAEBSA-N 391.471 3.095 30 1 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 40392652 YRPPVUYTLWMKBK-APRVRUCASA-N 378.509 3.100 30 1 GGEF N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4n3CCN)s2)c1 653808307 CQBUNVICIJIFOC-UHFFFAOYSA-N 388.456 3.242 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)nc1Cl 587881467 MOCZUHAZMSXZLD-UHFFFAOYSA-N 383.662 3.245 30 1 GGEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1N 587893592 YPLUHYRFBRYBMN-UHFFFAOYSA-N 376.218 3.297 30 1 GGEF CN(O)C(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1 840204 GDBIGAAPRSURQX-UHFFFAOYSA-N 389.407 3.285 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356454203 CBAPLTCHHBGQDY-QWXBGOETSA-N 376.449 3.058 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@]1(C)O[C@@H]1CCC(=C)[C@H](OC(C)=O)CC[C@@]2(C)O 2356542534 VEGIEKPNLCORMR-UAOWYBJRSA-N 392.492 3.225 30 1 GGEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=C[C@@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 2356714540 AQQYZHDRTDSOER-HBPKQZLHSA-N 378.509 3.421 30 1 GGEF CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@H]([C@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O 2356770416 PKJMKVUVJHKWBS-CHPFXJTMSA-N 378.509 3.292 30 1 GGEF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C#N)c4)ccc31)[C@@H]1CC[C@H](C2)N1 82154278 SRJDLGFCKJGRDS-KDOFPFPSSA-N 377.469 3.232 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc[nH]n2)c1 587882359 WDRYPBGHZXSINN-UHFFFAOYSA-N 385.254 3.489 30 1 GGEF Nc1cnn(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879078 IFDDLCCSBFJSNS-UHFFFAOYSA-N 399.281 3.472 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1ccc(OCCF)cc1)C[C@H]2O 1857543132 MSJDRICMLZFMPB-HSZRJFAPSA-N 383.463 3.377 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C/C(=N\O[C@@H]5CCNC5)CC[C@@]43C)[C@@H]1CCC2=O 40915790 PQAZNXJOGIJRGR-NPBTTWEISA-N 388.552 3.304 30 1 GGEF NS(=O)(=O)c1cccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1 299835491 WTGZLMXNOMRPGX-ZDUSSCGKSA-N 375.471 3.342 30 1 GGEF CCOC1=C(OCC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587800361 GBUWJJXGIKYLHE-XYZCENFISA-N 384.245 3.185 30 1 GGEF COC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1[C@@]41CCN(C4=CC(=O)C[C@H]4C2)[C@@H]31 653719661 XTHPPEQHFYGPNL-SUBFXKONSA-N 390.483 3.013 30 1 GGEF CC[N+]1=C(/C=C/c2cccc(O)c2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857536280 ODZWPDLIRWEJDR-WYCPQIHASA-O 389.475 3.377 30 1 GGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2c(C(=O)OCC)cc(OC)cc12 2356570388 GXBWKFQJYXUWAB-ZUVUYASXSA-N 396.487 3.350 30 1 GGEF C=CCN1[C@@H](Cc2ccccc2)COc2cccc(N3CCCC3)c2S1(=O)=O 96020492 BEGMFWHCWXCBPE-IBGZPJMESA-N 398.528 3.467 30 3 GGEF CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)[C@@H]3CCCN3)s2)cc1 28953128 QUPQIRUKWYPYRV-KXBFYZLASA-N 399.516 3.331 30 1 GGEF CCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C 299852402 RHDOVXNUSNLNKN-NVXWUHKLSA-N 393.443 3.202 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CNN2C=CC(Cl)=CN12 587891168 QXHLQEPYJUVDKC-UHFFFAOYSA-N 395.677 3.142 30 1 GGEF COCCCN1C(=O)C(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908885 KWYALMZFGPPVTA-UHFFFAOYSA-N 383.831 3.314 30 1 GGEF CN(C)C(=O)c1ccc2c(c1)[C@@](CC#N)(c1cccc(OCC(F)F)c1)NCC2 962926460 OZXFQTXVCJKIOK-JOCHJYFZSA-N 399.441 3.335 30 1 GGEF COC(=O)[C@]1(CC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963095700 DAXQXDOVYUKYNF-CVDCTZTESA-N 392.430 3.359 30 1 GGEF N#Cc1ccc(N2C(=O)[C@H]3Cc4cc(N)ccc4N3C2=S)cc1C(F)(F)F 1772630355 UFBVJCLJYAKAHS-OAHLLOKOSA-N 388.374 3.222 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356425362 KOMWQYMOXRULMO-RSEPMYMBSA-N 396.480 3.173 30 1 GGEF CC(C)(O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890217 WBSWAWPCMWKBIX-UHFFFAOYSA-N 377.271 3.326 30 1 GGEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccccc3Cl)o2)C1 1857554795 ZCQVUXCYRZHANC-WGTFOYBGSA-N 375.856 3.224 30 1 GGEF CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCC#CCCC(=O)OC 27880210 FULLLJDVTYEDFK-YCVNZHGXSA-N 378.509 3.177 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(OC)cc3)ccc1N[C@H]2CO 95667640 CMSPTCAZFHNDME-APTRMMRNSA-N 390.483 3.181 30 1 GGEF C=C(C(=O)OC)[C@@H]1Oc2ccc([C@H](C)OC(=O)/C(C)=C\C)cc2[C@@H]1OC(C)=O 238780696 ISHULZYKQRCMJB-RMXAZNPLSA-N 388.416 3.351 30 1 GGEF Cc1c(/C=C/C(=O)c2c(CO)oc3cc(Br)cnc23)cnn1C 587273166 ILUDNAOQKSUTQO-ONEGZZNKSA-N 376.210 3.021 30 1 GGEF COC(=O)C1=C(Nc2ccccc2F)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772580486 KWCKJKUOIWUTDQ-DHDCSXOGSA-N 379.347 3.139 30 1 GGEF C=CCOC(=O)Cn1c(C)c(C(=O)OC(C)(C)C)c(C)c1C(=O)OCCC 13533563 ZXKWEFBXNBNDSP-UHFFFAOYSA-N 379.453 3.356 30 1 GGEF O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1 13738059 QHBXTFDXKVCACS-QZTJIDSGSA-N 389.542 3.278 30 1 GGEF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(C#N)cc1)CC2 1857648799 UWDDPDDBHFLUEH-UHFFFAOYSA-N 393.487 3.144 30 1 GGEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)C[C@@H]3N4)cc2)c1 100106858 PSTUJDKPDLGGPT-JKHIJQBDSA-N 380.451 3.200 30 1 GGEF C=C(OC)[C@]1(O)[C@@H]2O[C@@H]2C[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 2356519809 PXDWHOGTDYNMHZ-BLUHVHBJSA-N 388.460 3.369 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)CCC=C(C)CO)C1=O 2356745090 CHECMYQEPPEBEW-WHEQGISXSA-N 386.444 3.449 30 1 GGEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(C(=O)NCC(C)C)cc2)s1 36184993 YPDDZAHBJWMEHU-AWEZNQCLSA-N 385.489 3.197 30 1 GGEF C=CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 84634293 ZLJGIFTUSHJRAK-HPNQWNLUSA-N 389.517 3.423 30 1 GGEF N#Cc1c(F)c(Cl)c(C(C(=O)c2ccccc2)=C2NCCN2)c(C#N)c1F 45352329 PHLIELVZVRWDMY-UHFFFAOYSA-N 384.773 3.106 30 1 GGEF Cn1c(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1[N+](=O)[O-] 98082404 RUFDUSQRVSLRGT-WQLSENKSSA-N 385.430 3.435 30 1 GGEF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C#N)cc2[nH]1 586937544 QDMZBHNLFFFWQZ-INIZCTEOSA-N 386.502 3.207 30 1 GGEF COc1ccc2c(c1)CCN(CCC#Cc1cccc(OCCF)c1)C[C@@H]2O 1857535564 MSNHUBXBKQRGPM-QHCPKHFHSA-N 383.463 3.377 30 1 GGEF Cc1ccccc1CNC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1 45211119 UIUVMAGQAUGFIZ-UHFFFAOYSA-N 380.477 3.345 30 1 GGEF CC1(C)CCC[C@@]2(C)O[C@@H]2C[C@@H](OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@H]1O 87723335 CQEAEPZYRXMVIL-GARQETNWSA-N 390.476 3.194 30 1 GGEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@](C)(C#N)[C@H]3CC[C@](C)(C#N)[C@@H](O)[C@@H]32)O1 238769620 DHWCRSNZCPDTKZ-DEDHAYDBSA-N 399.535 3.302 30 1 GGEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)C1CCOCC1 95872014 XMBBMDRUUDORIL-BDTNDASRSA-N 380.488 3.249 30 1 GGEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 257438956 HSUUFYRWOHLUQZ-OENCOEICSA-N 376.449 3.080 30 1 GGEF biogenic COc1ccc([C@H]2CCc3cc4c(cc3C2=NOC(C)=O)OCO4)cc1OC 254096674 ZLNILMHQBVKPMC-OAHLLOKOSA-N 383.400 3.430 30 3 GGEF CN(Cc1nc2cccc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928461 AHQCURLXBOFZQH-UHFFFAOYSA-N 394.378 3.274 30 1 GGEF C[C@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2[nH]cnc12 1857609324 WCEMWMAFZMWZHE-LLVKDONJSA-N 378.827 3.242 30 1 GGEF C[C@]12C(=O)C=C(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](OS(=O)(=O)O)C[C@H]12 2356312129 AWUIWQRSWWITFQ-LPRFLZJHSA-N 384.494 3.448 30 1 GGEF CN(C)CCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1 202403311 ISJOHCHRJDWUNI-UHFFFAOYSA-N 379.416 3.236 30 1 GGEF COc1ccc(F)cc1-c1ccccc1/C=N/OCCN1CC[C@@H](C(=O)O)C1 1857610377 XMFNCDJCVYJGCW-DXRSZSRVSA-N 386.423 3.258 30 1 GGEF N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2 13559622 WUUUPJQNNUBMKM-UHFFFAOYSA-N 386.503 3.004 30 1 GGEF CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1cc(C#C[C@@H](C)O)cs1 35983419 KFEHHZPMKZASLY-BFUOFWGJSA-N 390.468 3.310 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)c1ccccn1 95798348 XZUBKCIVHWMRBZ-FDFHNCONSA-N 387.414 3.380 30 1 GGEF CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Cl)cc3C#N)c12 169697391 PTYAJOGTQJULDS-UHFFFAOYSA-N 378.827 3.067 30 1 GGEF N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccc2c1 219223500 OGMGBCQZVDVHAE-UHFFFAOYSA-N 399.406 3.433 30 1 GGEF in-vitro CCOC(=O)c1c(N)sc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC 299833596 QPLROSXPONMUPM-DJKKODMXSA-N 391.405 3.343 30 1 GGEF COC(=O)[C@@H]1CC(=O)C(O)=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 1772613102 LRXVBPQEYMEGJW-QYPUPQSQSA-N 388.416 3.264 30 1 GGEF CC=C(C)[C@]1(OCC)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32 2356581621 CYVHXUJNCFKTBE-KICHWFHRSA-N 388.460 3.224 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]12 2356632440 BNJXCVJHJPMDGV-LSKMBSMHSA-N 394.508 3.161 30 1 GGEF N#C[C@H](Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221909595 ATZDYNFTKVPVEL-CCFTVXDOSA-N 399.416 3.462 30 1 GGEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(N)cccc21 587890351 BSWXYRQPDONIJW-UHFFFAOYSA-N 387.270 3.173 30 1 GGEF O=C(O)Cc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878708 QJIVVRDXQDRGBW-UHFFFAOYSA-N 392.238 3.037 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCC(C)(C)C3)nc2)cc1 113412374 QLYMYVKEUJIVJQ-QGZVFWFLSA-N 376.504 3.180 30 1 GGEF C[C@H](CNC(=O)C(F)F)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1 113413885 IUOIVDJJBVPVET-CQSZACIVSA-N 385.414 3.293 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@H]([C@@H]21)[C@]1(C3)C(=O)C[C@@]2(C(C)C)C[C@H]12 2356555147 KJEFCMKUWNRMAU-YZDSBMNBSA-N 382.500 3.443 30 1 GGEF C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)CCC(=O)C=C12 2356702894 AQKQDPGSWSFRHL-HPTVHOHRSA-N 378.484 3.005 30 1 GGEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)O1 962714017 PQMHQJKZFGDZCQ-YKPDLDGBSA-N 378.394 3.399 30 1 GGEF C[C@H](S)C(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O 1772642965 RTNYNKKYGNTNNV-DOXZYTNZSA-N 399.512 3.379 30 1 GGEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O 101342033 IVZQQNNFEULKOJ-WPKSSDACSA-N 377.278 3.258 30 1 GGEF C/C(=N\NC(=S)Nc1cccc(I)c1)c1ccccn1 84653572 NOHGJWJQBAAVFP-VCHYOVAHSA-N 396.257 3.397 30 1 GGEF C=C(C)C(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21 261171227 SZDUZKOEBGBKKL-UHFFFAOYSA-N 376.416 3.267 30 1 GGEF COC(=O)c1ccc2c(c1)/C(=N\O)C(c1c[nH]c3ccc(C(=O)OC)cc13)=N2 299856190 CHWDWKMAJNOWAD-PTGBLXJZSA-N 377.356 3.054 30 1 GGEF C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(CC(C)C)cc2)n1 299858353 GLOHAFLGVVHVBF-UHFFFAOYSA-N 396.545 3.099 30 1 GGEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587883168 ZILGBTYCDHJRER-UHFFFAOYSA-N 392.238 3.196 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)ncnc2c1 587887008 ZJUDHXQPYGWHRK-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3nc4ccccc4[nH]3)[C@@H]2CC1 169308967 SOWFLOWFUXZOJV-GNFRMJBCSA-N 395.503 3.488 30 1 GGEF CC1=CC[C@@H]2O[C@]1(C)O[C@@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CNC1=O)[C@H]2C 100303288 WWRZQUIPJGHZFD-CPPYSQHHSA-N 387.476 3.122 30 1 GGEF in-vitro Cc1nc(C)c(CNc2nc(OCCc3ccccn3)nc(C#N)c2C)s1 114802210 HABILOQCORRULL-UHFFFAOYSA-N 380.477 3.359 30 1 GGEF CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@@H]2C 2356827407 HQGLTMUVZGGYQH-KKFFFLSNSA-O 377.549 3.476 30 1 GGEF CCOC(=O)c1cnc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)nc1N 299825283 FLCVMWRBQGVDQI-LBPRGKRZSA-N 385.445 3.244 30 1 GGEF Cc1c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C 587584278 ZFQFDFNZPDJIBP-WIYYLYMNSA-N 375.384 3.205 30 1 GGEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(O)c(Br)n1 587910681 NEZYONWVNZZAKU-UHFFFAOYSA-N 396.624 3.398 30 1 GGEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(N)c1C(=O)O 587876179 AFDBXZSEHBUBPP-UHFFFAOYSA-N 391.254 3.293 30 1 GGEF N#Cc1nn[nH]c1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1 1857773140 SERHNNAPKHPIIY-UHFFFAOYSA-N 375.823 3.498 30 1 GGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)COC(C)=O 2356488859 BMMACXIDZCGXSC-MIMFHBOSSA-N 376.493 3.356 30 1 GGEF C=C(C)C#CC1=CC(=O)[C@@H]2c3c(c(OC)cc(C#CC(=C)C)c3OC)CO[C@]12O 38209386 NVAXVAHLELUTAE-ISKFKSNPSA-N 390.435 3.022 30 1 GGEF biogenic COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587878111 NPGSBTPVLBPZBY-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(N(C)C)cc1 104015835 ABRZBXPFICTEME-NOMGLIDZSA-N 382.420 3.164 30 1 GGEF COc1ccc(Oc2cccc([C@@H]3C4=C(CNCC4=O)Nc4n[nH]cc43)c2)cc1 118042223 YNULELVUDUIQRP-FQEVSTJZSA-N 388.427 3.194 30 1 GGEF C#CCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1 64539508 VHENJOBTWCOIPN-UHFFFAOYSA-N 390.487 3.436 30 1 GGEF C=C(C)C=Cc1ccc2c(c1O)[C@@](O)(c1ccc(OC)cc1)[C@H](OC)C(=O)N2 2356420147 QBZBACCGHXCJIP-IRLDBZIGSA-N 381.428 3.193 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OCC)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356497259 ILBHWUNTSALJSP-RYBCORMDSA-N 390.476 3.265 30 1 GGEF CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N 72124359 BVAJDOKRKXCEOR-UHFFFAOYSA-N 375.432 3.146 30 1 GGEF CC(=O)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882432 ZNVIQTSFROBFKD-UHFFFAOYSA-N 389.282 3.340 30 1 GGEF Cc1cc(C(N)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878669 OOOVSUPKMDSOJW-UHFFFAOYSA-N 375.255 3.111 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(S)nc2c1 587896776 PMTXCUYUDOWVBW-UHFFFAOYSA-N 391.283 3.264 30 1 GGEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)CCC1=O 101693716 RPKHAXXJGNCVSE-PKIFAQAOSA-N 376.493 3.308 30 1 GGEF C=C[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356680194 YLQUEZKRWSZMBS-DDUZABMNSA-N 382.460 3.298 30 1 GGEF CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(OC)c4)cc3[C@@H]21 95664256 HRPDRVZGBDOZHJ-ZFJSRUIDSA-N 390.483 3.181 30 1 GGEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587882613 HTDODGBGGYNJLZ-UHFFFAOYSA-N 392.238 3.411 30 1 GGEF Cc1cccc(C)c1[C@]1(C=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964893 JXSASXIZYQGXPV-KUHUBIRLSA-N 379.790 3.276 30 1 GGEF CC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103197210 KSVBGTOGMYLUDJ-SKLSXVDLSA-N 377.473 3.050 30 1 GGEF Cc1ccc(C[C@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 26176320 SPXOXGXSJUFLPL-FQEVSTJZSA-N 390.535 3.367 30 1 GGEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(C)cc2)cc1OC 29126746 CIZNOOOBPLQBCG-QHCPKHFHSA-N 391.467 3.065 30 1 GGEF COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2cnc2ccccc12 64553971 GIWGKTSIJNHCRG-WJTDDFOZSA-N 389.455 3.325 30 1 GGEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccccc1 35270781 ODBGQZOSULKBDH-NRFANRHFSA-N 390.439 3.459 30 1 GGEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587882001 JDBFFVJGRUIECT-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF COc1cc2c3c(c1)O[C@]1([C@@H](C#N)CN(C(=O)OC(C)(C)C)C14CC4)[C@@H](C2)C3=O 587445886 YRWQKQDMQUTSIH-LIEFOEBCSA-N 396.443 3.104 30 1 GGEF O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894530 NPEBMPIBPLDBFI-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF CCCCCCCCCCCCCC(=O)C1=C(O)[C@H]([C@@H](O)C(=O)O)OC1=O 2356343384 NIYLVPFPYGJVPN-QZTJIDSGSA-N 384.469 3.440 30 1 GGEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@H]2c1ccc(O)c(OC)c1 2356397099 GSRGQKYQEBYBAG-IEFMMKFASA-N 398.455 3.358 30 1 GGEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(c2cc(CO)on2)[C@]13C(=O)O 100992579 KEFORPPEFDMXIE-LQYQPKDKSA-N 399.487 3.343 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(OCC)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 15158301 CASQLMHFEQKREM-DESHXJFJSA-N 380.481 3.384 30 1 GGEF biogenic CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1 40412950 BBAXIJBXVZDFQN-RMVXJAJNSA-N 399.539 3.327 30 1 GGEF O=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1 84705443 LBGDSTFVJVZORQ-UHFFFAOYSA-N 388.496 3.205 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CC[C@H]2OC(C)=O 238767575 FKJVUNAVIADAQC-ZKPRYKGHSA-N 392.492 3.225 30 1 GGEF CC(=O)OC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(=O)C=C(C)C 238758333 BVSZAUUZUURPHD-IZQOLQKJSA-N 398.455 3.056 30 1 GGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(C#N)ccc12 587789246 ARCFWDFWTGNWIN-DYBLOJMWSA-N 386.224 3.190 30 1 GGEF N#CCCn1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c(-c2cccs2)n1 962900537 RKAKNOVIOOFNSO-FUHWJXTLSA-N 396.447 3.353 30 1 GGEF Cc1cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(F)cc1 169708165 GGGLAGCMSUDIBG-LJQANCHMSA-N 379.453 3.042 30 1 GGEF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C1 3294663 QFHQNYNKVWEMBX-VGOFRKELSA-N 397.475 3.123 30 1 GGEF CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)ccc1F 64512189 NDAQOTDOXUWRAJ-HXUWFJFHSA-N 387.361 3.038 30 1 GGEF C#Cc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1 28868969 CQBTYAKAEVDTHI-UHFFFAOYSA-N 391.515 3.009 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1 34602185 BHHYRGMRSFZNGV-SUCLLAFCSA-N 378.509 3.434 30 1 GGEF C[C@@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1 221864242 BCCOYVYNENDEAS-XODWSEBVSA-N 391.834 3.134 30 1 GGEF C=C1[C@H](F)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC 238766417 DAYMQQMZXAMXSG-HFCIBHKPSA-N 394.483 3.056 30 1 GGEF COC1=C(OC)[C@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)c2ccccc2C1=O 963614207 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3.408 30 1 GGEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C 238759959 ZKZMDXUDDJYAIB-WAAHBIMHSA-N 378.509 3.434 30 1 GGEF COc1cc(/C=C\c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Br 586976055 BTKJECWVKHFMQD-HYXAFXHYSA-N 381.193 3.038 30 1 GGEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587893228 OAECKYXMTFQUPM-UHFFFAOYSA-N 395.217 3.123 30 1 GGEF C#C[C@@H]1CCC[C@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963151309 SWFLAEUIFSXPNH-TVZGQMOCSA-N 376.478 3.408 30 1 GGEF C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)N=C(N)O1 206277309 CLYZHKIRTRUBDR-SFHVURJKSA-N 376.338 3.215 30 1 GGEF COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)CC(=O)NO)cc1 11688240 UDXFDWQRRZOFEH-LJQANCHMSA-N 391.489 3.146 30 1 GGEF C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C/[C@@H](C)C1 29232969 CGUZQJIBCFQKJK-HXDVSDDLSA-N 384.900 3.292 30 1 GGEF CC(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73224906 ROSHPMUADVBKAX-QHCPKHFHSA-N 376.456 3.246 30 1 GGEF 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399.075 3.256 30 1 GGEF Cc1cccc(C)c1[C@@]1(C=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964888 JXSASXIZYQGXPV-AUUYWEPGSA-N 379.790 3.276 30 1 GGEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(O)cc4[C@H]2C3=O)O1 2356643902 LHFMQYZGKSJGFH-PWIZWCRZSA-N 380.396 3.400 30 1 GGEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CCNCC2)c1)NO 34066264 WVJQVRLYQJPEEL-CMDGGOBGSA-N 376.460 3.222 30 1 GGEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1 221206699 IMJMYOHBSUJERP-MFKMUULPSA-N 378.358 3.394 30 1 GGEF O=c1ccc([N+](=O)[O-])c[c-]1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl 169689836 VUVGMLNIUGIBHU-REZTVBANSA-N 384.224 3.301 30 1 GGEF CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 27310369 BOLCGBQAKSTBLH-VQTJNVASSA-N 396.487 3.254 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@H]2OC(=O)C(C)=CC 2356629604 KTEUCPFBTTWNQY-MSKYKFKQSA-N 390.476 3.352 30 1 GGEF CC[C@H](C)[C@@H](S)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)CC 34803154 IHTWVOPNLZPQFP-UUKVCBHOSA-N 394.581 3.302 30 1 GGEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)N(C)C)cc(C#N)c21 71340563 XXJQWWRKSFEGDW-OAQYLSRUSA-N 383.448 3.093 30 1 GGEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)NC1CCCCC1 40977128 KCYDKNMVGCRCOM-UHFFFAOYSA-N 386.399 3.038 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2c(c1)CNC2=O 587896842 ZJGDXOFJAVTPLK-UHFFFAOYSA-N 391.229 3.086 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](OC(C)=O)[C@]21C 2356429275 QBQNQLFIKUUYCI-ZEUOOIRRSA-N 378.509 3.434 30 1 GGEF C=C(C)[C@@H]1Oc2cc(OC)c(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O 2356537524 VNPPJKYMEPSMRI-PMACEKPBSA-N 388.416 3.329 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12 2356635492 ZSVSIVPCUGBQGA-NCTYEYHBSA-N 392.492 3.082 30 1 GGEF CN1CC[C@@H](N(C)c2nc(N(C)CCC#N)c3sc(C(C)(C)C)cc3n2)C1 1911577897 IIIBKWKCKFKYOT-CQSZACIVSA-N 386.569 3.479 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)Cc1ccncc1 95869442 HOESIKAZXRTODT-WPFOTENUSA-N 387.483 3.461 30 1 GGEF CC(C)N=c1scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O 263592205 MBEFZCCYZPGYRA-ULARBKBFSA-N 375.475 3.481 30 3 GGEF CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@@H]([C@H](C)O)N(C)C1=O 2356719527 ALZYMNAJOKGMOH-NUQWEJKYSA-N 387.520 3.410 30 1 GGEF C=C(C)[C@@]12CC[C@@H](C)[C@@](CCC3=CCOC3=O)(C(=O)O1)[C@H]2CCC(=O)OC 14694288 UNZYHCJVLIBLEH-BVIFKLCGSA-N 376.449 3.107 30 1 GGEF biogenic C=CCN1C(=O)S[C@@H](Cc2nc3cc(C)c(Br)cc3[nH]2)C1=O 587038092 CPUHKCMPXLGVKT-LBPRGKRZSA-N 380.267 3.426 30 1 GGEF Cc1ccc([C@@H](CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1 13816096 KOBGFFQPCHDLPG-HXUWFJFHSA-N 376.508 3.172 30 1 GGEF CC[C@H](C)[C@H](O)[C@H](C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356425360 KOMWQYMOXRULMO-GELUBGBASA-N 396.480 3.173 30 1 GGEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc21 38142821 DFKJFOQSFXVQNR-UHFFFAOYSA-N 376.460 3.464 30 1 GGEF CC(C)=C1C[C@H]2[C@](C)(OC=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)CC[C@]2(C)CC1=O 2356532838 ZECWNWQJWMQGJY-GCWOACIFSA-N 378.465 3.123 30 1 GGEF CCn1c(O)c(C(C)=Nc2ccccc2S(=O)(=O)O)c(=O)c2ccccc21 2356825503 HDNVBXNYJZTBGI-UHFFFAOYSA-N 386.429 3.114 30 1 GGEF N/C(=N\c1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1 28818924 NURNOEJZWIKGEZ-UHFFFAOYSA-N 387.534 3.139 30 1 GGEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O 40392654 YRPPVUYTLWMKBK-JJNKPPRJSA-N 378.509 3.100 30 1 GGEF C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962922726 GSWFCGPWWGSWFH-WZONZLPQSA-N 399.535 3.172 30 1 GGEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)Nc3ccc4ccccc4c3)[C@H]12 169364615 GEGLYXVNUUBTMD-ZWTCUAFVSA-N 398.418 3.097 30 1 GGEF COC(=O)N/C=C/CCCc1cc(O)c(C(=O)/C(C)=C\c2ccco2)c(=O)o1 28952589 ULHCUNIUEAUZQQ-NRACAGIHSA-N 387.388 3.417 30 1 GGEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cnon3)cc2)cc1 113411434 CQKFAQRAOVQPIG-INIZCTEOSA-N 375.428 3.229 30 1 GGEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)[C@]3(CCN=N3)[C@H]21 2356552459 QRDGYKIJVJGEHY-RRJYLSKUSA-N 390.480 3.368 30 1 GGEF CC(=O)OC/C=C1\CC[C@@H](O)[C@](C)(CCC[C@H](C)C(=O)/C=C/C(C)(C)O)OC1 38496903 VZSXVXIRSOUARL-AZCSSGKGSA-N 396.524 3.109 30 1 GGEF N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 377845825 YWBQQVCGTKPNIP-UHFFFAOYSA-O 382.208 3.285 30 1 GGEF CCOC(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889687 TWWGVCVOJIZRFE-UHFFFAOYSA-N 391.254 3.276 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(O)cc1F 587893001 JONFYMAEMAKYMI-UHFFFAOYSA-N 396.201 3.247 30 1 GGEF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263745 ODYKPZZGVUFAGI-FBIMIBRVSA-N 380.326 3.114 30 1 GGEF C/C(=N\NC(=S)NNC(=S)Nc1ccc(Cl)cc1C)c1ccccn1 13650677 KYMCDMPGPVKPPK-RGVLZGJSSA-N 392.941 3.133 30 1 GGEF COC(=O)C1=C(Nc2ccc(F)cc2F)O/C(=C\c2c[nH]c3ncccc23)C1=O 205452200 BYMAWRFWNZGBIP-CHHVJCJISA-N 397.337 3.278 30 1 GGEF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@H]3CC4C[C@@H]2CC(C#N)(C4)C3)C1 64527529 CBTVRLOVCKXLPL-JTWCTLTRSA-N 389.496 3.440 30 1 GGEF O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)CC(=O)/C=C/c1ccc(O)c([N+](=O)[O-])c1 31904834 TVIZIMUYJIMFKN-IJIVKGSJSA-N 398.327 3.169 30 1 GGEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCCOC)cc(C#N)c21 71332172 HCROJDTZQTYIOS-OAQYLSRUSA-N 386.448 3.416 30 1 GGEF N#Cc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O 40413553 HVOQPXXPRUCDLO-STZFKDTASA-N 386.455 3.267 30 1 GGEF Cc1nc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2c1C 587891325 YNRAAGGCLYGCMP-UHFFFAOYSA-N 387.270 3.363 30 1 GGEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880614 UJFMIZZZNWURON-UHFFFAOYSA-N 375.255 3.489 30 1 GGEF COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)cc1 4238926 UJOOOKPILFYCEC-UHFFFAOYSA-N 385.383 3.063 30 1 GGEF CC(=O)OCC=CC#CC#CC=CC=C[C@@H](CCOC(C)=O)OC(=O)C=C(C)C 2356404053 BVSZAUUZUURPHD-QFIPXVFZSA-N 398.455 3.056 30 1 GGEF C/C(=N/NC(=S)Nc1ccccc1I)c1ccccn1 84653571 JJPHEFXBDVUGNK-ZDLGFXPLSA-N 396.257 3.397 30 1 GGEF C=CCN1[C@H](CC(C)C)COc2cccc(N3CCSCC3)c2S1(=O)=O 96020505 JACOEXWSWHRIKZ-MRXNPFEDSA-N 396.578 3.224 30 3 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ncn1 587889612 PJOMCBWFCAIQCL-UHFFFAOYSA-N 399.075 3.256 30 1 GGEF NC(=S)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894754 YMYXTBGFXKACHH-UHFFFAOYSA-N 395.286 3.477 30 1 GGEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894513 MYBFHRDAGOYCTF-UHFFFAOYSA-N 394.229 3.470 30 1 GGEF O=C(C=CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(Br)cc1 2356732910 GERFSKUJBUUGKO-ZBFHGGJFSA-N 399.288 3.427 30 1 GGEF CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1 64512187 AIUNZLDXXBFOSW-OAQYLSRUSA-N 383.398 3.289 30 1 GGEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@H]2OC(=O)CC(C)C 14407407 VZNFGMWFDBTXKT-NEOXLFKUSA-N 392.492 3.432 30 1 GGEF biogenic C[C@@H]1NC(c2cncc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 38445754 KTRXORQMYVYJBJ-ZSEKCTLFSA-N 375.382 3.309 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1[N+](=O)[O-] 587880080 PNLCGTUODGFWHI-UHFFFAOYSA-N 379.199 3.318 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(S(C)(=O)=O)cc(C(=O)O)c1C 587917121 BWUBDRSWDCDVLF-UHFFFAOYSA-N 378.833 3.159 30 1 GGEF C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O 59114038 VCQCSXTXOSODCY-MRXNPFEDSA-N 376.460 3.228 30 1 GGEF CC(C)=CC(=O)[C@@H](CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13 103195075 NTXMWMRNTPFFJO-SFHVURJKSA-N 399.450 3.303 30 1 GGEF CCC=CCC1=C(CCCC[C@@H](CCC(=O)OC)OC(C)=O)[C@@H](O)CC1=O 2356843336 NKVKFUCSRJQDFL-JXFKEZNVSA-N 380.481 3.418 30 1 GGEF O=C1NCC/C(=N\Nc2ccc([N+](=O)[O-])cn2)c2c1[nH]c1ccc(Cl)cc21 70460232 TXWNHARHLAMUFF-LPYMAVHISA-N 384.783 3.074 30 1 GGEF COc1ccc(F)cc1-c1ccccc1/C=N/NCCN1CCC[C@@H](C(=O)O)C1 95594512 DUDMNCJVQBNQGH-NFXIUMSZSA-N 399.466 3.221 30 1 GGEF COC(=O)c1n[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)c([N+](=O)[O-])c12 587902641 JQNNOGSQKDSRLA-UHFFFAOYSA-N 385.763 3.320 30 1 GGEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2/C1=N\O 1772626284 VNKDWVYACUXTCR-ZOTUKDAPSA-N 399.204 3.224 30 1 GGEF Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCCC3)ccc2[nH]1 14949817 MZTHJVRBJXDKKL-OPEKNORGSA-N 398.442 3.226 30 1 GGEF CC(=CCC[C@](C)(O)[C@H]1CC2=C(CC[C@@H](O)C2=O)O1)CCC=C(C)C(=O)O 2356395001 JWYZXXJKVUAVGS-BLIXFSHQSA-N 378.465 3.042 30 1 GGEF Cc1cc(S(=O)(=O)N(C)C[C@]2(c3cccc(Cl)n3)CO2)ccc1Cl 34427176 LJDNDBWDAGFFER-MRXNPFEDSA-N 387.288 3.243 30 1 GGEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](C(=O)OC)[C@@]1(C)CC[C@@H]2O1 238788191 ZACPWGHMKVROGF-KJHRULRCSA-N 392.492 3.323 30 1 GGEF COC(=O)c1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587897522 HSKADBWLMHKRKT-UHFFFAOYSA-N 397.283 3.134 30 1 GGEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587881487 ZAGVLZDLCOUVRZ-UHFFFAOYSA-N 390.270 3.244 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(CS(=O)(=O)[C@H](C)C(=O)O)cc1 587917110 BLLCNFQJPLHDGF-CYBMUJFWSA-N 392.860 3.136 30 1 GGEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Br)c(C)c3[nH]2)C1=O 587039472 SBUIXOODXUPQCM-NSHDSACASA-N 380.267 3.426 30 1 GGEF C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(CC)no3)ncn1-2 1772607532 SGYGRQNNQWTBRU-UHFFFAOYSA-N 380.411 3.212 30 1 GGEF CC(C)(C(=O)O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1 221144933 HOMAJRFFAOZJQW-DYVFJYSZSA-N 395.463 3.343 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@H]1O)C(=O)CC[C@H]2O)CCC=C(C)C(=O)O 2356440601 IJYNRXGMDZDCJS-OPYAIIAOSA-N 378.465 3.042 30 1 GGEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356611581 BNMPGZXXANYEBO-LCIUTUHKSA-N 388.460 3.414 30 1 GGEF Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)nc(C#N)n1 71416555 CQVIOYGVYWJQDB-UHFFFAOYSA-N 397.914 3.233 30 1 GGEF O=C1NCC/C(=N\Nc2ccccn2)c2c1[nH]c1ccc(Br)cc21 70460226 VZPARCWZOQHETM-LPYMAVHISA-N 384.237 3.275 30 1 GGEF COc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)csc1-c1ccccc1 82065258 ANYRLYMDIFLGIB-INIZCTEOSA-N 385.489 3.208 30 1 GGEF COc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1 299865582 NWUHGYXUFVOVSZ-OTYYAQKOSA-N 399.424 3.068 30 1 GGEF CC(C)(C)OC(=O)N(Cc1nc2cc(Cl)nc(C#N)c2[nH]1)C[C@H]1CCCO1 587197056 HPFNONFQYRYZNW-LLVKDONJSA-N 391.859 3.399 30 1 GGEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(c2cc(CO)on2)[C@]13C(=O)O 100992582 KEFORPPEFDMXIE-MQZYUQISSA-N 399.487 3.343 30 1 GGEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]12 2356632441 BNJXCVJHJPMDGV-RMGCFARWSA-N 394.508 3.161 30 1 GGEF COc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 96938626 MAYYXNSYVPTWFU-XVNBXDOJSA-N 394.786 3.024 30 1 GGEF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263743 ODYKPZZGVUFAGI-DVVUODLYSA-N 380.326 3.114 30 1 GGEF CN1CCc2c(Br)cccc2[C@]1(C=O)c1ccc([N+](=O)[O-])cc1 963290138 UJAQEXIYDSWXID-KRWDZBQOSA-N 375.222 3.288 30 1 GGEF C#C/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 6278184 IPVMMNCOFMYPFF-UBKPWBPPSA-N 383.448 3.409 30 1 GGEF C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 13863360 IQOYMDLVBQKZTR-REWPJTCUSA-N 394.515 3.035 30 1 GGEF O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc(Cl)c1 40575295 ITBJYBBUNSWTMI-UHFFFAOYSA-N 376.825 3.023 30 1 GGEF O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)cc1 40935838 HBEDNENASUYMPO-LJQANCHMSA-N 393.468 3.437 30 1 GGEF in-vitro CC(=O)Nc1cccc2c1/C(=N/OC[C@@H](O)CNC(C)(C)C)c1ccccc1-2 169330797 TWGKSOVJHZYEBA-UVWSQDQSSA-N 381.476 3.143 30 1 GGEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@]2(COC(C)=O)O1 238757741 KMXSIXIXRFATQL-GRLVBMDSSA-N 390.476 3.352 30 1 GGEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)OC(=O)/C(C)=C\C)[C@@H]12 238767445 NEAIAFLYTVAUET-KGINRGLMSA-N 390.476 3.494 30 1 GGEF C=CCN(C)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(Cl)cc1 1857568488 KHLYDPOUFCTJAH-UHFFFAOYSA-N 394.924 3.145 30 1 GGEF O=[N+]([O-])c1cccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c1 1857584779 XXLGAXCKPIMKKK-UHFFFAOYSA-N 381.413 3.326 30 1 GGEF CC[C@H](C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)[C@H](C)O)=C3C2=CO1 2356581005 HKVYPGSRVJADQC-CFZYMWQNSA-N 398.455 3.094 30 1 GGEF CCc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)o1 28888508 LKAAJMNLRQRDBJ-GDNBJRDFSA-N 376.459 3.099 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@](C)(O)[C@H](OC(C)=O)CCC(C)=CCC[C@]2(C)O 2356800250 PWGSPFGUUJFZGF-DGYCAGFBSA-N 394.508 3.209 30 1 GGEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)ccc1O 71332773 PMNJJNKVQDNZMW-VQHVLOKHSA-N 379.416 3.105 30 1 GGEF Cc1ccccc1[C@H](C)[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 261193326 ZZUNCDMEACMLMW-ZOCIIQOWSA-N 387.501 3.162 30 1 GGEF COc1cc(/C(=N/O)c2nc(-c3ccnc(Cl)c3)no2)cc(OC)c1OC 653692128 NGRGQXGGYZCZGK-STZFKDTASA-N 390.783 3.037 30 1 GGEF N=c1ncc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587888025 BARVEOAQCFXPIO-UHFFFAOYSA-N 385.254 3.060 30 1 GGEF N#C[C@H](NC(=O)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1 1772651357 DKHCHOQRKNHGLM-BQFCYCMXSA-N 399.458 3.260 30 1 GGEF CC[N+]1=C(/C=C/c2cccc(O)c2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857536279 ODZWPDLIRWEJDR-UYEOAAJESA-O 389.475 3.377 30 1 GGEF CCOc1ccc(-c2nc(C#N)c3nc(O)n(-c4ccccc4OC)c3n2)cc1 1857568869 VNWKBBBGKRPXKI-UHFFFAOYSA-N 387.399 3.467 30 1 GGEF CCCCC(=O)OCc1ccc([C@]2(COC(C)=O)CO2)c(OC(=O)C(C)C)c1 2356381684 VZWZCSQJKGQEDQ-NRFANRHFSA-N 392.448 3.270 30 1 GGEF CCCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1 58519913 IOXAZBCGKFMDCA-HKUYNNGSSA-N 386.496 3.301 30 1 GGEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(OC(C)=O)C=CC[C@]3(C)O[C@@H]3C[C@@H]12 2356565585 DIHRMBHCZSHQKA-PQQBMNQRSA-N 390.476 3.289 30 1 GGEF O=C(/C=C/c1ccc2c(c1)OC1(CCN(Cc3ccccc3)CC1)CC2=O)NO 73220829 GBGKCRGJGMVJPW-VQHVLOKHSA-N 392.455 3.205 30 1 GGEF Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(F)(F)F 587891730 MQKGCBCVZOVOKP-UHFFFAOYSA-N 390.192 3.456 30 1 GGEF O=C1ON(S(=O)(=O)c2ccc3ccccc3c2)C(=O)/C1=C/c1ccc(F)cc1 13479518 JNHIZEAYKAKTRH-WQRHYEAKSA-N 397.383 3.052 30 1 GGEF O=C1C=CC2(C=C1)OC[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 1857561190 ZCMKIPSEWGXIRE-QGZVFWFLSA-N 390.395 3.208 30 1 GGEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)N2CCN(C)CC2)oc1Cl 587903318 CJYREPDAFRSSMZ-UHFFFAOYSA-N 393.270 3.382 30 1 GGEF Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 14946171 SNOUYUAOJWFEOL-LSFURLLWSA-N 394.236 3.419 30 1 GGEF C[C@H](O)[C@@H](/N=C1\C(O)=CC(=O)C(O)=C1C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O 26731572 UGIUMAONBACZQP-LFIIZFESSA-N 391.464 3.095 30 1 GGEF COc1ccc(/C=C/C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1O 40872323 PXKJJPWOZDITCW-SOFGYWHQSA-N 390.388 3.037 30 1 GGEF C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1ccccc1O 49055462 IRTFEODCBFOUMX-VURRPDKYSA-N 377.238 3.098 30 1 GGEF COCCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1 82158738 DVWCKNXLLZACEI-UHFFFAOYSA-N 393.491 3.336 30 1 GGEF C=C[C@]1(C)CC[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]21C 238772465 SXRBHYPRWFCQIS-UFLJLORGSA-N 378.509 3.434 30 1 GGEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC(=O)O)n1 587881271 JKYNPQLKXKSUBA-UHFFFAOYSA-N 391.254 3.034 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(O)ncnc2s1 587898966 QEVWLMCQEIIKEP-UHFFFAOYSA-N 392.267 3.414 30 1 GGEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)N(C)Cc2ccccc2)cc1 40846264 XVWYJGPNTXPNDJ-LPYMAVHISA-N 377.448 3.445 30 1 GGEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CC#N 587885432 IHWXDAPDCQUANH-UHFFFAOYSA-N 388.254 3.173 30 1 GGEF COc1cc2c3c(c1)O[C@@]1(c4ccccc4Oc4[nH]c(=N)c(C#N)cc41)[C@@H](C2)C3=O 587432370 JQZBBUZQCRSRPH-WNSKOXEYSA-N 397.390 3.171 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F 587895896 LAGZKFQFZOWGAQ-UHFFFAOYSA-N 379.218 3.441 30 1 GGEF C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F 118930170 XYDNPTJGIVWGBA-NSOOCZPNSA-N 378.484 3.005 30 1 GGEF CC1=C(CC(=O)NO)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1 102267886 ZYCBNGSLSASQTF-RQZCQDPDSA-N 387.432 3.452 30 1 GGEF CN1C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]3CC[C@@](O)(C#CCCCO)[C@@]3(C)CC[C@H]12 26004651 FPBZYYUMJANNLN-LMWRQSBWSA-N 387.564 3.357 30 1 GGEF CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@@H](O)c1ccccc1 43361996 HRHHXPUJPZYLHI-BVSLBCMMSA-N 379.541 3.479 30 1 GGEF CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(C#N)cc12 299855409 DYNNGXHRGRGSQJ-UHFFFAOYSA-N 382.416 3.074 30 1 GGEF COC(=O)COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC 587902069 ICULLPTYAISUFR-UHFFFAOYSA-N 388.803 3.087 30 1 GGEF Cc1c(I)cnn1[C@@H](C)c1nc2cccc(C#N)c2[nH]1 587182487 PWIAQTLDCVZQKQ-VIFPVBQESA-N 377.189 3.153 30 1 GGEF Cc1nn(C)c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587887967 DOBJFKJKOLAFFU-UHFFFAOYSA-N 387.270 3.294 30 1 GGEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1O 587894599 QLDJLGIRTRMNHQ-UHFFFAOYSA-N 380.202 3.361 30 1 GGEF COC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587893915 JTAFEBOTCXWBQM-UHFFFAOYSA-N 395.217 3.025 30 1 GGEF CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 29045075 FIENMRUUADTWJC-NSKAYECMSA-N 391.410 3.320 30 1 GGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 587906101 QZGFPTHLXQUJKW-SFHVURJKSA-N 383.831 3.438 30 1 GGEF CC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@H]2O)CCC=C(C)C(=O)O 2356440600 IJYNRXGMDZDCJS-LQWHRVPQSA-N 378.465 3.042 30 1 GGEF COc1cc2c(C#CCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC 36388781 DAJCHLFVYKANPJ-UHFFFAOYSA-N 375.380 3.083 30 3 GGEF CN(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884127 GLNVKXQWRWZHPB-UHFFFAOYSA-N 389.282 3.406 30 1 GGEF Cn1cnnc1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879009 FXHRYWRQRBYWJB-UHFFFAOYSA-N 399.281 3.499 30 1 GGEF C=C(C)C(=O)OCCOc1ccc(O)n1[C@H](COc1cc(F)cc(F)c1)N=O 587946247 VADITBVFMCSEEB-OAHLLOKOSA-N 396.346 3.314 30 1 GGEF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(C#N)cc2[nH]1 587181935 IPJHREUTVOGKFN-VIFPVBQESA-N 377.189 3.153 30 1 GGEF CCOC(=O)N1CCN(c2nc(C)n(-c3ccccc3)c(=S)c2C#N)CC1 1648882 WNIKPTSOQOWMPU-UHFFFAOYSA-N 383.477 3.060 30 1 GGEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@@H](CO)N(C)C1=O 2356484583 ZTPMRDYXXHRMRU-WAXHTXIOSA-N 387.520 3.411 30 1 GGEF CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3cccs3)c(C)c2)C(=O)O1 28709405 HGZLHLGQFGUHAW-BVBGJJFLSA-N 384.457 3.414 30 1 GGEF CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@H]1O 33820105 CTPOHARTNNSRSR-SJDRRHCVSA-N 398.499 3.286 30 1 GGEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cc(F)cc(F)c2)C1 95595077 TXXNRUQCSWXCSU-WJNWYLSZSA-N 387.430 3.352 30 1 GGEF COc1ccc(OC/C(=N\NC(N)=S)c2ccc(Br)cc2)cc1 473115912 VPQIHWSUVDFBQZ-XDJHFCHBSA-N 394.294 3.074 30 1 GGEF CC(C)(C)OC(=O)NCCCC#CC1=C[C@@H]2C[C@@]3(OC(=O)C=C13)[C@H]1CCCCN21 653882122 GJVSOXYQGCMQEU-BOCKYXSRSA-N 398.503 3.084 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCCO)c1 587882091 KZDXGZQTWNXAOG-UHFFFAOYSA-N 378.255 3.075 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(O)ccc2c1 587889281 XIKKMFGKZZYIIO-UHFFFAOYSA-N 386.238 3.353 30 1 GGEF NC(N)=NC(=O)N1Cc2c(-c3cc(F)c(F)cc3F)ccc(F)c2C2(CC2)C1 203410435 OYMLHYWZBQSJNK-UHFFFAOYSA-N 392.356 3.151 30 1 GGEF CCOC(=O)c1sc(N/N=C/c2cc(OC)c(OC)c(OC)c2)nc1C 5598475 AWQCONSMQKVQBL-GIJQJNRQSA-N 379.438 3.100 30 1 GGEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCC1 95897689 FIJJOKJIBGILHF-XPWALMASSA-N 388.442 3.204 30 1 GGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC[C@@H]3CC3(C)C)nc2)cc1 113412392 LMVQVUPOPZONNM-IERDGZPVSA-N 376.504 3.402 30 1 GGEF O=C[C@H](Oc1ccc(Cl)cc1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233217 TXTMSUBPXHSZOD-HSALFYBXSA-N 396.830 3.175 30 1 GGEF C=C(C)[C@H](CCC1=C[C@H](CC(C)=O)OC1=O)Cc1oc(C=O)cc1C(=O)OC 2356794471 HXBPGMSZYJJGNZ-ZBFHGGJFSA-N 388.416 3.225 30 1 GGEF CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)N(O)C(=O)[C@@]4(C)CC[C@H]32)C1 17352956 LLUBVGAUALLRPJ-RDNOGQQASA-N 375.465 3.235 30 1 GGEF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N/OCCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O 27190449 ZPKNISUANZUGFX-WGQUUJDMSA-N 378.557 3.082 30 1 GGEF N#Cc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cc1 28823838 WDTRYCMKSSYGFS-BEFAXECRSA-N 395.388 3.364 30 1 GGEF CC1(C)OC2=C(C[C@H]1OC(=O)c1ccc(C#N)cc1)C(=O)C(=O)c1ccccc12 35246726 CNUZOGJCTRCJJX-GOSISDBHSA-N 387.391 3.459 30 1 GGEF CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CNC1=O)[C@H]2C 100303284 WWRZQUIPJGHZFD-IVGQTCGHSA-N 387.476 3.122 30 1 GGEF in-vitro COCOc1cccc(O)c1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 167988810 ARGRGNPDEVFUBI-QGHYKFKQSA-N 398.411 3.344 30 1 GGEF CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C/CO2 169363608 NKNMSTDMAMXLJV-NSCUHMNNSA-N 386.799 3.015 30 1 GGEF C=C1[C@@H](CCC(C)=CCO)[C@]2(C)CC(=O)C[C@@](C)(COC(C)=O)[C@H]2C[C@H]1O 2356618584 AHIPHYZNSMHQBT-YXIAPDDASA-N 378.509 3.197 30 1 GGEF N/C(=N\CCCc1c[nH]cn1)NCCC[C@@H](c1ccccc1)c1ccccn1 13816243 RTQSRKZAHAZDBL-FQEVSTJZSA-N 376.508 3.254 30 1 GGEF CCOC(=O)[C@H](Cc1ccc(OCCC[C@H]2CO2)cc1)NC(=O)c1ccccc1 29393713 AAWQVLLVZGKUOR-SFTDATJTSA-N 397.471 3.149 30 1 GGEF CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1C#N 95604027 FHQNTJUBGIRGFL-BHDDXSALSA-N 379.504 3.389 30 1 GGEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@H]2O 147181823 KORREFUCEHZSEK-VKZBYXBESA-N 390.476 3.003 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C#N)c(SCC(=O)O)nc1C)O2 587411286 YZORRCVNZLSEBS-FQEVSTJZSA-N 397.456 3.210 30 1 GGEF O=C(O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882658 IXXDXXPFFMWDQC-UHFFFAOYSA-N 376.239 3.331 30 1 GGEF COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4cccnc4)[nH]c3C2=O)cc1 26166195 VWNXAJXKEBEAOO-UHFFFAOYSA-N 380.791 3.422 30 1 GGEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)C=CC=C(C)CO)C1=O 2356589595 KRJVRTQHLJDFAL-XMHCIUCPSA-N 384.428 3.225 30 1 GGEF CC1=CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@]12O[C@H]1[C@H](O)C(C)=C[C@@H]2O 2356725553 OQFXTROEGKHUNA-PRPJRKNMSA-N 376.493 3.059 30 1 GGEF CCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O 45290652 XKGJQQFDSUWJIF-UHFFFAOYSA-N 377.194 3.343 30 1 GGEF C[C@H](S)C(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O 1772642968 RTNYNKKYGNTNNV-YZVOILCLSA-N 399.512 3.379 30 1 GGEF CCC1=CC[C@]2(CO1)[C@H]1CCC3=C4[C@@H](CC3=O)[C@H](C(=O)OC)C[C@]42CN(C)C1 2356425974 UTUJKBUHRNZPHE-FDDCFKJISA-N 385.504 3.107 30 1 GGEF N#CCCN(CCC#N)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(F)cc1 82139551 SFOPDFQWYGDHQR-UHFFFAOYSA-N 392.438 3.374 30 1 GGEF CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C 253666922 HQGLTMUVZGGYQH-RTPKDJLFSA-O 377.549 3.476 30 1 GGEF N#Cc1ccc(OCc2nc3cc(I)cnc3[nH]2)cc1 587190484 LISRVBVFXNSZBW-UHFFFAOYSA-N 376.157 3.013 30 1 GGEF CC/C(=N\Cc1cccnc1)c1c(O)nc(=O)n(-c2ccc(Cl)cc2)c1O 1779673424 RGBPIASMJNJMRP-PXLXIMEGSA-N 384.823 3.091 30 1 GGEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O 103219315 WJNBDQXVDOJOPE-LSCVHKIXSA-N 385.322 3.037 30 1 GGEF CCCCCCCC=C[C@@H]1O[C@@]23C(=O)O[C@@]4(C[C@H](O)C[C@@H]4[C@@H]2C=C1C)C[C@H]3O 2356409906 WLNUWQMGOYCODU-ZQXFIESJSA-N 390.520 3.434 30 1 GGEF C=CC[C@]1(C(=O)OC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375778 WXTZEPFLTIMEIQ-REWPJTCUSA-N 395.455 3.454 30 1 GGEF CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1[N+](=O)[O-] 40380235 ZEWFWWMTUXHFKH-PKIWBCANSA-N 382.376 3.168 30 1 GGEF CCOC(=O)c1nn(C(=O)c2cccc(Cl)c2Cl)c(OCC)c1C#N 587875496 VYSBRTISVAAKEZ-UHFFFAOYSA-N 382.203 3.325 30 1 GGEF Cc1c(C(N)=O)sc2ncnc(Nc3cccnc3OCC3(CC#N)CC3)c12 118835300 VNWPPUXJYLINMG-UHFFFAOYSA-N 394.460 3.310 30 1 GGEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCC[C@@](C)(O)C=CC[C@@]3(C)O[C@H]3C[C@H]12 2356529785 RRXAEZZJPPNOCX-UQXDBHSJSA-N 390.476 3.001 30 1 GGEF CO[C@]1(C#CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CN2CCC1CC2 28565869 XBHYDGIWYCSUSE-JOCHJYFZSA-N 383.438 3.315 30 1 GGEF C[C@@]12CC(C(F)(F)F)=NN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 34947223 IRGTWFBYPCLEEY-ZDUSSCGKSA-N 390.243 3.426 30 1 GGEF CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21 258021522 YREVWYJUWQLUFX-KOMQPUFPSA-N 377.452 3.177 30 1 GGEF C[C@@]12CC[C@@H]3[C@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 254194355 XMFOZWPYGNDNKK-FTBCUJDNSA-N 398.499 3.341 30 1 GGEF Nc1cc([N+](=O)[O-])c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893462 UXMCFXXMTHEGTE-UHFFFAOYSA-N 396.205 3.333 30 1 GGEF C=CCc1cccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587204196 VUJWKQINZIIKJI-KRWDZBQOSA-N 379.416 3.214 30 1 GGEF COC(=O)[C@@H]1CC(=O)N(c2ccccc2C#Cc2cc(Cl)ccc2OC)C1 587902371 DHMQIBFYROBBRT-MRXNPFEDSA-N 383.831 3.274 30 1 GGEF NC(=S)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897599 LMJHWQYVNXPYNM-UHFFFAOYSA-N 383.325 3.400 30 1 GGEF Cc1cc(OC[C@@]2(c3ccccc3)C[C@@H]2C(=O)N=c2ccc(C#N)c[nH]2)cc(C)n1 473135463 QCSHHDMYTXAHSG-ZJSXRUAMSA-N 398.466 3.362 30 1 GGEF N#Cc1cc(Br)c2[nH]c(CCNC(=O)Cc3ccccc3)nc2c1 587229000 XKFCHEDGLWPQOT-UHFFFAOYSA-N 383.249 3.098 30 1 GGEF CCCCCCCC=C[C@@H]1O[C@@]23C(=O)O[C@@]4(C[C@H](O)C[C@@H]4[C@H]2C=C1C)C[C@H]3O 2356409903 WLNUWQMGOYCODU-KOUDRGCFSA-N 390.520 3.434 30 1 GGEF CC(=O)OC[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 2356661826 RPTPONKTNSDVKG-MTMZYOSNSA-N 386.488 3.014 30 1 GGEF C=C1CCN([C@@H](CC(C)C)C(=O)N2CCCC2)S(=O)(=O)c2ccccc21 12479187 WMCOXGCWOFOXRP-SFHVURJKSA-N 376.522 3.131 30 3 GGEF COc1cc([C@H](O)c2nc(/C(O)=N/C3CCCC3)cs2)cc(OC)c1OC 82078801 LETLRTSGJGRJTN-INIZCTEOSA-N 392.477 3.498 30 1 GGEF N#Cc1nc(Cl)cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587148588 IXDRGECJZYJPLY-JTQLQIEISA-N 387.777 3.277 30 1 GGEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3N)cc2)nc1C 1857563632 NJKTUJXLISXAKW-VULFUBBASA-N 388.500 3.308 30 1 GGEF CC(=O)C1=C(O)C=C2Oc3c(-c4csc(C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O 1857592848 TYUIWHZEAXZREV-FQEVSTJZSA-N 399.424 3.356 30 1 GGEF C[C@H]([C@H]1O[C@@H]1C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 255204619 CWDZBHQRTKLAAL-ZPUUODCVSA-N 392.580 3.371 30 1 GGEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587880985 IKYLYJMUIBTBNJ-UHFFFAOYSA-N 375.255 3.489 30 1 GGEF CCOC(=O)c1nc2ccc([N+](=O)[O-])cn2c1C#Cc1cc(Cl)ccc1OC 587912498 QJGCZKPYFVYOEJ-UHFFFAOYSA-N 399.790 3.481 30 1 GGEF CCC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2 71329610 GLDQUPKNVVPTGP-GUTXKFCHSA-N 380.514 3.063 30 1 GGEF CCCCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1 43300667 KCBKSHBFCLDIAQ-FQEVSTJZSA-N 388.508 3.486 30 1 GGEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 49112877 MISONEVIRFNWCQ-UTEQDJHMSA-N 380.525 3.226 30 1 GGEF COC(=O)[C@@H]1C[C@@]23C=C/C(=C/C(C)=O)N4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 238786116 NMHIDUZCVVWJOI-ISIYIOGWSA-N 390.483 3.179 30 1 GGEF CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc(OC)c(O)c(OC)c1 653907658 ZBAIWBZNZXLNSZ-BOPFTXTBSA-N 375.358 3.341 30 1 GGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(N3CCOCC3)cc1)O2 587402076 XDFYJSTVSSYOOH-QFIPXVFZSA-N 377.444 3.188 30 1 GGEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@@H]1C#N 587476577 PZTQKJHYVRWSOF-YEJXKQKISA-N 386.448 3.439 30 1 GGEF N#Cc1ccc(OC2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1Cl 584905727 AMFHXCAGSKYZAM-UHFFFAOYSA-N 382.791 3.341 30 1 GGEF in-vitro C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@@]21C 2356621875 SXRBHYPRWFCQIS-VMXLHVCHSA-N 378.509 3.434 30 1 GGEF CC1(C)C2=Nc3ccccc3[C@@]23C[C@@]2(NC(=O)O3)[C@H](C#N)N3CCC[C@H]3C[C@H]12 2356631722 MJAHQBSZAYUSFL-AWOINGJASA-N 376.460 3.253 30 1 GGEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@@H]12 2356634596 KFHRWZQCLONLCX-RVEDGADZSA-N 390.476 3.001 30 1 GGEF C=CC(C)=CC[C@H]1[C@]2(CO2)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)[C@@H](OC(C)=O)C[C@]21C 2356791068 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3.098 30 1 GGEF COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCC(=O)NO 473156213 SZNSNTOFEHGZMW-UHFFFAOYSA-N 388.811 3.310 30 1 GGEF O=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS 653699880 CVDREBBFPXFEOX-UHFFFAOYSA-N 393.484 3.384 30 1 GGEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884175 HEUNZEZWELFHEB-UHFFFAOYSA-N 389.282 3.454 30 1 GGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nn[nH]c2c(F)c1F 587896022 MSSMAOGDWNLVCJ-UHFFFAOYSA-N 395.196 3.253 30 1 GGEF C#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1ccccc1F 6278181 HYTHIEJSAPDCRR-CHHVJCJISA-N 383.448 3.409 30 1 GGEF N#Cc1c(-c2ccc3ccn(Cc4ccc(CN5CCCC5)cn4)c3c2)[nH][nH]c1=N 1857550555 QGHOBZUUGTYRAS-UHFFFAOYSA-N 397.486 3.355 30 1 GGEF COC(=O)[C@@]12O[C@@]1(CC=C(C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O 2356359270 HJMIYSASFRQAAW-FCHUYYIVSA-N 379.412 3.044 30 1 GGEF CC#CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636910 AMPWEFUMKPANMN-BGYRXZFFSA-N 395.547 3.318 30 1 GGEF Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)NO)no1 68198857 GFLUBJYGGPWVEV-FPOVZHCZSA-N 382.416 3.164 30 1 GGEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@@H]2c1ccco1 66124364 PQUKXIUPQZYEJG-RTBURBONSA-N 379.412 3.362 30 1 GGEF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](C#C[C@@H](O)C3Cc4ccccc4C3)[C@H](O)C[C@H]2C1 26154939 NESUQTAFEVGEOI-XKBAPUMQSA-N 394.511 3.354 30 1 GGEF C=C1C(=O)O[C@H]2C[C@H]1CC[C@](C)(O)[C@@H](OC(C)=O)CCC(C)=CCC[C@@]2(C)O 2356800252 PWGSPFGUUJFZGF-SBOYYNGUSA-N 394.508 3.209 30 1 GGEF CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21 95878265 DQLIPAPDGMBRBC-LXBDKUERSA-N 378.447 3.312 30 1 GGEF O=C1C=C[C@]2(C=C1Cl)OC[C@H](c1cccc(I)c1)O2 96916803 BXDYYRNLOHCNLY-KGLIPLIRSA-N 388.588 3.337 30 1 GGEF Cc1c([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C 587584277 ZFQFDFNZPDJIBP-RXVVDRJESA-N 375.384 3.205 30 1 GGEF CCOC(=O)c1nn(C(=O)c2c(Cl)cccc2Cl)c(OCC)c1C#N 587876924 XARCZAJREHPINX-UHFFFAOYSA-N 382.203 3.325 30 1 GGEF C#CCNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879689 FJQWTBQYAOBNCS-UHFFFAOYSA-N 399.277 3.067 30 1 GGEF Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@@]21NCCc2c(Cl)cc(Cl)cc21 963117434 YSTWSSNXAXJLID-FUHWJXTLSA-N 393.226 3.255 30 1 GGEF COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)c([N+](=O)[O-])c1OC 169688844 LTYGIJKYBFACKN-HNNXBMFYSA-N 398.395 3.444 30 1 GGEF Cc1cc(-c2ccc(F)cc2)ccc1CC[C@@](C)(C(=O)NO)S(C)(=O)=O 169708158 ITVWWIKWOATONP-IBGZPJMESA-N 379.453 3.042 30 1 GGEF C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1 27209919 RGTIOWVYHQFURD-OVBDPADQSA-N 384.457 3.400 30 1 GGEF CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2 28563227 YBHBMQZXDTYBSG-JOCHJYFZSA-N 383.438 3.315 30 1 GGEF Cc1ccc(-n2nc3c4cc(C#Cc5ccccc5)ccc4nc(O)n3c2=O)cc1 66252337 JDXCNHIVLGCFGU-UHFFFAOYSA-N 392.418 3.447 30 1 GGEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95872025 SNBBKNUDURTCQG-FDFHNCONSA-N 394.496 3.295 30 1 GGEF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)C1CC1 139043568 VMFQOGCTHQREDF-IBGZPJMESA-N 376.460 3.214 30 1 GGEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1ccncc1)[C@@H](C2)C3=O 587429700 AJOYDOWIDIXEHC-AOMKIAJQSA-N 386.411 3.356 30 1 GGEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)=CC[C@@H]2OC(C)=O 2356426427 YJMPAMCVOGBCMR-KPYMMKSZSA-N 392.492 3.225 30 1 GGEF C=C[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356680197 YLQUEZKRWSZMBS-XUWXXGDYSA-N 382.460 3.298 30 1 GGEF O=C(/C=C/c1cc(O)ccc1[N+](=O)[O-])CC(=O)/C=C/c1cc(O)ccc1[N+](=O)[O-] 116765789 REOJVSQKHBGBSF-ZPUQHVIOSA-N 398.327 3.169 30 1 GGEF C=CCNC(=O)[C@H](CCCCC)N(Cc1ccncc1)C(=O)c1cccnc1 28952944 ACYDTSGNDXPNKC-FQEVSTJZSA-N 380.492 3.370 30 1 GGEF COC1=C(OC)[C@]2(C=C(C)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587810154 SNRXBNMQJIIDHE-XTZNXHDOSA-N 396.256 3.351 30 1 GGEF CN(C)/C=C1/C(=O)CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587572403 OYDCMICROZKLEX-ARUFFDLXSA-N 379.412 3.291 30 1 GGEF O=C(CN1CCCC1)Nc1ccc(/N=C2\SCC(=O)N2Cc2ccco2)cc1 1772593852 MRMLBMXCXWTJHL-XDOYNYLZSA-N 398.488 3.077 30 1 GGEF COc1cc2nc(O)c([C@H](C)Nc3ccc(C#N)n(C)c3=O)cc2cc1Cl 1857539691 NSSCFMGYDFCYNL-JTQLQIEISA-N 384.823 3.346 30 1 GGEF C[C@H](C#Cc1ccsc1)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656049 IQCGSVRSPVJKMH-SNVBAGLBSA-N 397.843 3.271 30 1 GGEF CO/N=C/c1c(N)ncnc1Nc1ccc2nc(Cc3cccc(F)c3)[nH]c2c1 29044440 DFXACJCBWLFSNJ-KIBLKLHPSA-N 391.410 3.389 30 1 GGEF C[C@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O 68266899 HRELUEGGLLSMRX-SFHVURJKSA-N 381.881 3.248 30 1 GGEF N#Cc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1 72318118 BGANNJJIGKGAJT-UHFFFAOYSA-N 378.395 3.095 30 1 GGEF CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)O1 12752547 CYNMYIHOESHEFA-CQSZACIVSA-N 375.852 3.413 30 3 GGEF