smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@H]2c1cccc([N+](=O)[O-])c1 6308411 YPBCNLOWIQSSAG-JOCHJYFZSA-N 398.462 5.949 30 1 GKEF O=C(CCCCCCCCCCCCc1ccccc1)C1=C(O)CCCC1=O 14718786 MEONOTFCBFTUCB-UHFFFAOYSA-N 384.560 6.654 30 1 GKEF biogenic,in-vitro C=CC[C@@H](NCc1ccc(Cl)cc1)c1cn(C(=O)OCC)c2ccccc12 28646649 JXQCMLLJPQTCRP-HXUWFJFHSA-N 382.891 5.706 30 1 GKEF Cc1ccc2cccc(Oc3cc(/C(=N/O)N4[C@H](C)CCC[C@H]4C)ccn3)c2n1 72184368 HDINCMQQPPIDDJ-AWWYYBHASA-N 390.487 5.129 30 1 GKEF C=C1C=C2[C@@]3(C)[C@@H](CC=C[C@@]34[C@@H]1C4(C)C)CC[C@]21CCC2(CCCC2)[C@@H]1CO 85545200 KPDJTJLXFILHAA-MXJSZOJISA-N 378.600 6.450 30 1 GKEF biogenic,in-vitro C=C(CC/C=C1\CC[C@H]2C3=CC[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 255225677 LECKCPJQDIJGJF-AIDDBTOVSA-N 398.631 6.200 30 1 GKEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(C#N)nc(Cl)cc4[nH]3)c21 587030713 KEIXRPOHZPHXDU-LLVKDONJSA-N 393.903 5.442 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2cc1C(F)(F)F 587231924 IKKQYHYFQOOKFZ-UHFFFAOYSA-N 396.372 5.003 30 1 GKEF CCCCCCCCCCCCC[C@@H]1NCCc2cc3cccc(OC)c3nc21 963061815 YFHFHQWRDUMSPP-QHCPKHFHSA-N 396.619 7.131 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)ccnc1Cl 963207629 RJYVNERUXPHMAX-TZIWHRDSSA-N 394.305 5.601 30 1 GKEF COc1ccc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc1 1857745735 CYBRWXRVDLVBSE-PWDIZTEBSA-N 383.285 5.678 30 1 GKEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OC 13430033 UOAHOWARHINRCQ-LMJOKDIGSA-N 390.564 5.928 30 1 GKEF CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccccc1O 84668974 LTPZCBTXNMAZCA-ISLYRVAYSA-N 396.527 6.513 30 1 GKEF CCCCCCCCCCCCn1cc(CCC[N+](C)(C)C)c2ccccc21 84728991 USCCGPHMBAFFNA-UHFFFAOYSA-N 385.660 7.201 30 1 GKEF C=CCCCCCCCCCCCCCCCCCCCCCCCCC 85831583 YYLACZAXCCJCJO-UHFFFAOYSA-N 378.729 10.555 30 1 GKEF biogenic CCCCCCCC/C=C\CCCCCCCCCCCC(=O)CC(C)=O 86040222 MDFRVEWZNNVTRI-KHPPLWFESA-N 378.641 8.133 30 1 GKEF endogenous,in-man C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(Cl)c1 103993491 OBBMGFZHNSAMHB-LJQANCHMSA-N 385.891 5.514 30 1 GKEF Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(C)(C)C)CC[C@H]2c2ccccc2)cc1 105195366 MONPOCASPAGPNP-ILWGZMRPSA-N 386.557 5.699 30 1 GKEF CC[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195306814 PEHHQTTXODTRTC-GBIOJWQCSA-N 384.523 6.061 30 1 GKEF Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCC#N 299844608 KAZHZTBIMSCAGT-UHFFFAOYSA-N 392.567 5.775 30 1 GKEF CC1(C)[C@@H](CC#N)[C@H]1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338959 QTRFGTOICYAMGK-YWQGAKJTSA-N 393.458 5.225 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 587917148 APSFJRXUYGZALN-UHFFFAOYSA-N 375.830 6.036 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C\C(C)(C)O)=CC[C@@H]12 38791639 BHWGGPXSQWTJKO-AUIFTPRISA-N 396.615 6.430 30 1 GKEF O=C(O)c1ccc(C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 40949955 YEWXUNHAFDRRSP-LZCJLJQNSA-N 388.263 5.319 30 1 GKEF CCCCCCC[S@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1 43888130 PPWPFKOTRSCSSU-HHHXNRCGSA-N 378.541 5.889 30 1 GKEF CCCCCCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21 49881792 GAYWXMJFMAAGMB-XUTLUUPISA-N 385.548 6.202 30 1 GKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C\c2ccccc2O)c1O 212016711 MLRYCHSAJGGCTE-QXFGJRORSA-N 392.495 5.791 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2cccc(C)c12 257522718 QKWGJTUEZOQNLJ-XXNSQIBZSA-N 396.527 5.250 30 1 GKEF N#Cc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1C(F)(F)F 587020650 AEFMJBHJEBDZRX-UHFFFAOYSA-N 384.386 5.168 30 1 GKEF CCCCn1c(C)nc2cc(C#N)cc(C#Cc3cc(Cl)ccc3OC)c21 587911773 QRVAGEKARZCYQC-UHFFFAOYSA-N 377.875 5.078 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OCc1cccc(F)c1 587916998 WBMHMFFNFRHHGF-UHFFFAOYSA-N 384.809 5.606 30 1 GKEF COc1ccc(Cl)cc1C#Cc1sc2ccccc2c1Br 587920284 CDNQEEBVZGPGKI-UHFFFAOYSA-N 377.690 5.726 30 1 GKEF CC#CCCCCCCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587956438 BZAMKFFYPHRECJ-UHFFFAOYSA-N 384.479 5.245 30 1 GKEF N#CCC[C@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191768 HWLNQGZXPVTOQW-UIOOFZCWSA-N 395.481 5.496 30 1 GKEF Cc1ccc(C(/C=C/c2ccc(F)cc2)=N\Nc2nncc3ccccc23)cc1 1772631604 IGXWHXJCDUCSBX-GNVALWJASA-N 382.442 5.607 30 1 GKEF C[C@@]12CC[C@H]3[C@@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857570232 KMBJGBORVZMBPG-GUDCNXOCSA-N 378.512 5.494 30 1 GKEF COc1ccc2c(c1)S[C@H](c1cccc(O)c1)C1=C(N2)c2ccccc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c1ccc([C@@H]2CC(=O)C(c3ccccc3OC)=CN2Cc2ccccc2)cc1 199716952 CMJNLWRZRMLDID-DEOSSOPVSA-N 399.490 5.261 30 3 GKEF CSCC[C@H]1c2cccn2-c2ccccc2N1C=Nc1c(C)cccc1C 263590286 IBIMKRVSCRFGTC-QFIPXVFZSA-N 375.541 6.068 30 3 GKEF CC(C)S/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1 29544468 IBZJXPVBAFEATR-LJQANCHMSA-N 396.585 5.387 30 1 GKEF CCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)CC(C)C 43361970 MIKXGKGOOYIRLZ-HXUWFJFHSA-N 397.600 5.652 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(C(=O)OCC)c(O)c1 169336637 VZAYRKYVPOTPOC-UHFFFAOYSA-N 378.553 6.649 30 1 GKEF CC(C)C/C=C/[C@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@@H]5CC(=O)C=C[C@]45C)[C@@H]2CC[C@H]13 238746832 ORSRTURWDPWBAG-URCKTYDFSA-N 396.615 6.362 30 1 GKEF C=CC[C@@H](/C=C/C(=O)Nc1ccc(F)cc1C(=O)O)OCCCCCCCC 261071698 AFIJSKZSKGWIKO-SZEUEKNRSA-N 391.483 5.340 30 1 GKEF CCCCCC/C=C/CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279711 PCMKANQHQHYQGD-BQYQJAHWSA-N 399.531 7.781 30 1 GKEF Cc1cccc([C@]2(C[C@H](C)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569411 KWTWJXBLNQUWSM-JCNMPKRYSA-N 399.446 5.108 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587742842 BKOXWBRJQHYGBJ-HBRSOCQSSA-N 387.256 5.819 30 1 GKEF C#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1 653710190 GLQXNSQYCNJMKG-UHFFFAOYSA-N 382.507 5.084 30 1 GKEF CCCCCCCCCCCC[C@]1(C)NCCc2cc3cccc(OC)c3nc21 963058538 PPRLZWCCGJURLA-SANMLTNESA-N 396.619 6.915 30 1 GKEF CCCCCCCCCCCC(=O)n1c2cc(OC)ccc2c2ccnc(C)c21 1857571128 QLJMITCIJCZSAV-UHFFFAOYSA-N 394.559 7.068 30 1 GKEF COc1ccc(C2=C(c3cc(OC)cc(OC)c3)C(=O)c3ccc(C)cc32)cc1 1857769141 GZMVXYAXWHPCHN-UHFFFAOYSA-N 386.447 5.176 30 1 GKEF CC1=CC[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)N1 2356527279 BFMJDTYVYKLZHE-KHZGCHOXSA-N 381.604 6.036 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@@H](CC(C)=CC(=O)OC)OC(C)=O 2356661711 MKWGBCMCATZNPA-URLVKDPJSA-N 376.537 5.226 30 1 GKEF CC[S@](=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 5393595 JJQVSRFQKXJIAL-HHHXNRCGSA-N 392.549 5.148 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485711 CKZQOSCRZFMJSZ-OUOWLKGYSA-N 380.484 5.150 30 1 GKEF endogenous,in-man COc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)c2c1C=CC(C)(C)O2 84708151 IGXCGYSNPMTPAI-XYOKQWHBSA-N 389.495 5.376 30 1 GKEF O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2c1ccc1ccccc21 95563408 DTFSWBNWMHUZET-QGOAFFKASA-N 376.411 6.398 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C/C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 169293344 CLNOLKVURQCKGV-SGZVOZSVSA-N 388.548 5.330 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nc2c(s1)CCCC2 963199536 CATZRBANDXRWQY-JTHBVZDNSA-N 385.536 5.234 30 1 GKEF O=C(O)[C@@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccsc2)cc1 1772599793 JZDOZGUEQWEOTO-GOSISDBHSA-N 388.554 5.250 30 1 GKEF N#Cc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1 1857772390 XJKLWSDYPJFVME-UHFFFAOYSA-N 378.794 5.485 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)OCC[n+]1ccccc1 43628106 ICDFOJVWMUPIML-UHFFFAOYSA-N 390.632 6.779 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1C 43706014 PBVRMSPJACAKGJ-UHFFFAOYSA-N 375.597 7.586 30 1 GKEF O=C(CCCCCCC(=O)Nc1cc2ccc3cccc4ccc(c1)c2c34)NO 49069549 XDJULMRABPHMMW-UHFFFAOYSA-N 388.467 5.369 30 1 GKEF N#Cc1ccc(C(=O)N2CC[C@H]3C[C@@H]2c2cc(-c4ccc(F)cc4)ccc23)cc1 61942591 XLYIAYMTZLJVFW-GBXCKJPGSA-N 382.438 5.439 30 1 GKEF Cc1cccc(Nc2ncnc3sc(C#N)c(-c4ccc(Cl)cc4)c23)c1 96922371 SGIKLUAAMKEZMW-UHFFFAOYSA-N 376.872 5.935 30 1 GKEF C[C@H]([C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C)N(C)C 257418810 FRAONLMZVLFNPF-JDOTZJKTSA-N 385.636 5.967 30 1 GKEF CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C(C)C 299848427 MRMAFYWTISGHRL-XJBKLWBGSA-N 394.515 5.606 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2n1C(=O)OC(C)(C)C 587911478 IZDSFGVEWSXVDZ-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF CCc1cc(OC)ccc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194533 NMEWEMSYGHBPFL-FTJBHMTQSA-N 382.507 5.470 30 1 GKEF CCCCCCCCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@@H](C)C=C2 1911572665 DSRKCUMFKGCELN-QYNZQUMISA-N 396.683 8.358 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O 2356422381 AYNFEPVYJBGXLS-HWWZCMPFSA-N 396.615 6.408 30 1 GKEF C=C1C=C[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)O[C@H]2C=C(C)C(=O)C[C@@H]12 2356558791 MCJGRVQJFUAGKS-PHNKNVSNSA-N 384.560 5.005 30 1 GKEF N#CC(CCCNC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1 13556945 WKTIWRVCHRGRGW-UHFFFAOYSA-N 384.567 5.835 30 1 GKEF CCCCCCCCC[C@H]1C[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@H]1O 14963904 NQMRANMQOOVNOD-BCAOEVRMSA-N 398.631 6.976 30 1 GKEF Cc1cc(C)c(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)c1 68573526 OQHVWHOCUBKDHU-UHFFFAOYSA-N 397.237 5.126 30 1 GKEF biogenic C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 169308674 CCZFRRDGJIMVHP-IUYKJXBSSA-N 390.564 5.618 30 1 GKEF Cc1cccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccc(N)cc3)c2)c1 169718028 RLKJVJFXZAQCSK-YADHBBJMSA-N 387.508 5.036 30 1 GKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 299871899 ZJYUJUYQKXYOMU-NRFANRHFSA-N 395.543 5.151 30 1 GKEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cc3ccccc3cc2[nH]1 586911086 VLTHZODKYJNKFS-XMMPIXPASA-N 376.500 5.366 30 1 GKEF COc1cc(/C=C/c2nc3cccc(C#N)c3[nH]2)cc(Cl)c1OCC(C)C 587046886 OJDCIINOCWDNEX-BQYQJAHWSA-N 381.863 5.302 30 1 GKEF N#Cc1ccc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2c1 587060207 FWDPDKIRNCONOK-UHFFFAOYSA-N 380.838 5.970 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)C)c1Cl 587900991 XOMRSRMJHDZMIO-UHFFFAOYSA-N 398.127 6.288 30 1 GKEF N#Cc1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)s2)c1N 1857578625 SMPNBKHWJFZOTE-UHFFFAOYSA-N 377.853 5.031 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1C=CC(C)=O 2356310914 UXCSKYOVTMWKGW-BESOESOGSA-N 398.543 5.766 30 1 GKEF CCCCCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)cc1 2356481679 YBZFVTUJHRBZMO-UHFFFAOYSA-N 388.592 7.430 30 1 GKEF CCCCCCCCCC=CCCCCC(O)=C1C(=O)[C@H]2CCCN2C1=O 2356717766 WXOVZVAPFSSROZ-LJQANCHMSA-N 375.553 5.630 30 1 GKEF CC[C@H](C)C[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356847606 OXZGKOAISLHLRN-OALUTQOASA-N 379.585 5.813 30 1 GKEF CC(=O)Nc1ccccc1Sc1c(C#N)c(C#N)c2sc3ccccc3n12 26725054 XTYJVTLOSJCDLN-UHFFFAOYSA-N 388.477 5.007 30 1 GKEF CC(C)(C)c1cc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc(C(C)(C)C)c1O 40972261 GOPCJWZPWQAJQU-MSXFZWOLSA-N 389.565 5.233 30 1 GKEF Cc1cc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1 43012009 MWUDMNDCUJFTIP-AWEZNQCLSA-N 386.282 5.929 30 1 GKEF CCCCCN(CCCCC)c1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324033 ZIRMQLFUZXOKTL-UHFFFAOYSA-N 398.554 6.699 30 1 GKEF C=C[C@@]1(C)C[C@@](O)(/C=C(/C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 238762964 HCOOKCZGEUCPPN-GPATZKMRSA-N 394.511 5.709 30 1 GKEF N#Cc1cccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587506166 NZMJRNFLWKJCPD-VWLOTQADSA-N 379.459 5.811 30 1 GKEF Cc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2[C@H](C)C#N)c1 587625417 HMZIYKYRHZRHFN-LLVKDONJSA-N 396.334 6.808 30 1 GKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CC#N)cc1 587626919 YZMHNHOGOYUOBF-UHFFFAOYSA-N 398.306 5.947 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Cl)c1 587883120 XGFFRSFNAGFCAW-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(C#N)cc(Br)c2[nH]1 587951683 YBIKXGIVAWPWHP-RBOXIYTFSA-N 376.298 5.243 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@@]32C)c2c1ccc(C)c2O 2356333327 QJOJZCFVMYSSFY-CQFZSQIPSA-N 382.544 5.158 30 1 GKEF C=C(CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356416636 AQZKOFZGLJSRLJ-XBTUKZESSA-N 398.675 7.555 30 1 GKEF C=C1C[C@@H]2OC[C@]3(C)CCC[C@](C)([C@@H]1CCC(C)=CC[C@@H]1OC(=O)C=C1C)[C@@H]23 2356647075 AJPYFXPUFKKLLQ-LAVVCGCLSA-N 384.560 5.762 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)OC1 2356733175 CJOXXTDBRYSHFY-MXUDVLDRSA-N 386.576 5.746 30 1 GKEF C=C1CCC[C@@H]2[C@@](C)(C/C=C(\CCOC(C)=O)COC(C)=O)[C@@H](C)CC[C@@]12C 13401257 CCZFRRDGJIMVHP-BZXQNRSOSA-N 390.564 5.618 30 1 GKEF CSc1ccccc1[C@H]1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)(C)C2 43016559 BRBWKRUMDMPOGA-JOCHJYFZSA-N 378.541 5.939 30 1 GKEF CCCCCCCCCCCCCCCCN1CCc2cc(O)c(O)cc2C1 43544014 BCBWIUXCWTWCDY-UHFFFAOYSA-N 389.624 6.937 30 1 GKEF CCCCCC(C)(C)OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573504 IVWYTHVPRHJAHT-UHFFFAOYSA-N 391.274 5.497 30 1 GKEF biogenic C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccccc1C(F)(F)F 103993403 JYOGQJSEVZHVQF-SFHVURJKSA-N 391.389 5.243 30 1 GKEF Cc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(C#N)c2n1 219009575 YUWLRKVNMFMCDI-UHFFFAOYSA-N 389.462 5.366 30 1 GKEF C=C(C)COc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587476432 CNTBEXLXJYQOFL-JOCHJYFZSA-N 396.483 5.405 30 1 GKEF C#CCOc1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1 587564356 QNNLGSJNMHSGPG-UHFFFAOYSA-N 384.279 5.280 30 1 GKEF COc1cc(Br)c(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587899754 GNNPPQDIRASZIR-UHFFFAOYSA-N 386.072 5.173 30 1 GKEF C1=Cc2ccc3cc(/C=N/c4nc(-c5ccccc5)cs4)cc4c3c2C(=CC4)C1 1772628061 AUAAIEKOZNLXMM-JFLMPSFJSA-N 390.511 7.070 30 1 GKEF O=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 1857602690 IPZUQBCVOSTESR-ZPUQHVIOSA-N 388.854 5.440 30 1 GKEF C=C(CC(C)C)C[C@@H](C)CCCC(C)=CCCC(C)=CCC[C@@H](C)CCO 2356688208 RRRVHPRHEJWEHW-RPBOFIJWSA-N 376.669 8.257 30 1 GKEF C=C(C)[C@@H]1C[C@H](c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1 14638119 AUUIZUXRGRVPCU-TZMCWYRMSA-N 380.440 5.159 30 1 GKEF biogenic O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO 43010733 ZWBFOQJCRGCPED-UHFFFAOYSA-N 375.472 5.237 30 1 GKEF in-vivo COc1ccc2[nH]cc(/C=C/C(=O)c3ccc4c(c3)C(C)(C)CCC4(C)C)c2c1 95575440 XXSMIBBAGCIUKP-YRNVUSSQSA-N 387.523 6.422 30 1 GKEF CCC1=C(O)c2c(oc(-c3cc(C)c(OC)cc3C)cc2=O)C(CC)(CC)C1=O 102255154 IZWDFKNXMNDQBF-UHFFFAOYSA-N 396.483 5.252 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc(OC)c(C)c3C)cc2=O)C(CC)(CC)C1=O 102255162 BACPPDVOVVJYSA-UHFFFAOYSA-N 396.483 5.252 30 1 GKEF CCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1 103275632 WXCPVEKDEFQNGF-UHFFFAOYSA-N 377.617 8.727 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2cc1C(F)(F)F 587084020 REUHNFBSDBLKPP-UHFFFAOYSA-N 398.775 5.836 30 1 GKEF CC(C)CCOc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br 587953241 GFHRNPHTXSRDFZ-UHFFFAOYSA-N 383.289 5.150 30 1 GKEF CC1=C/C(=C/[C@H](C)CCC(=O)/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O 14681590 BEQGJLVJAVYVFJ-OJOBNHNESA-N 396.527 6.257 30 1 GKEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(O)=C2[C@@H]1C#Cc1ccccc1 26577976 HALLMJJHWFISPL-FQEVSTJZSA-N 397.474 5.079 30 1 GKEF [N-]=[N+]=Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 27630204 QBWDPICEHBTNKL-UHFFFAOYSA-N 375.398 5.012 30 1 GKEF FC(F)(F)c1ccc([C@@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1 66114008 RIISFISZNKVXOC-FLARGELVSA-N 382.813 5.009 30 1 GKEF C=C1CCC(=O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 73200482 KZCDZBRUJRDWLZ-RVYHWVNWSA-N 382.632 7.827 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc4ccccc4nc3Cl)c2O)O1 95591431 UZKIKYRDSANWHK-VQHVLOKHSA-N 391.854 5.674 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C[C@@]23C(C)=C[C@@H]1C(=O)[C@]2(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]13 144659546 RENFBQSMEYXGMZ-OANIGTROSA-N 382.544 5.418 30 1 GKEF CCOC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1 169346519 SFTCCJGYOUXQOK-JBNJFFQFSA-N 397.858 5.048 30 1 GKEF CCCC#CC#C[C@H](CCCCCC/C=C/C#CC#CCCC(=O)OCC)OC 238763439 MPDYIUHPIVOTBJ-REJWQLKLSA-N 394.555 5.055 30 1 GKEF CCCCCCCCCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587488712 KXRFFODZIYIEQA-FQEVSTJZSA-N 388.592 7.380 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587914076 WEUIJRGDQRCKAP-UHFFFAOYSA-N 392.726 5.980 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)OCCOCCCC 2356677854 LBUOSVPOVIEPLJ-UHFFFAOYSA-N 382.629 7.384 30 1 GKEF CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O 2356814685 CKLJVLBZDPYARO-UHFFFAOYSA-N 376.496 6.002 30 1 GKEF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2CC3(CC[C@]12C)OCCO3 29042582 KHCNYPABIFVSAC-WFGVZEFFSA-N 382.544 5.850 30 1 GKEF N#Cc1ccc(C(=O)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc(F)cc4)ccc23)cc1 61942593 XLYIAYMTZLJVFW-YKSBVNFPSA-N 382.438 5.439 30 1 GKEF CCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2 64548589 YFVGMWQTMYFWMS-UHFFFAOYSA-N 396.619 7.455 30 1 GKEF in-vivo O=C(OCc1ccc(F)cc1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574853 IIISETDXNBDVDW-UHFFFAOYSA-N 394.286 5.223 30 1 GKEF biogenic C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 85547324 KRIRFDNYHWJQPT-AHYJJPKLSA-N 396.659 7.837 30 1 GKEF biogenic,in-vitro CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F 103543494 AIIYMROTPLJIIF-FDCFBWIESA-N 379.378 5.077 30 1 GKEF FC(F)(F)C1(C(F)(F)F)[C@H]2CC[C@]3(CC(F)(F)C(F)(F)S3)[C@H]1C2 105517117 UHMGZMSZRULRFR-XVMARJQXSA-N 376.259 5.631 30 1 GKEF Fc1cc2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2cc1C(F)(F)F 587134163 JUMRTSLAWQGLDI-OWOJBTEDSA-N 396.212 5.587 30 1 GKEF CCCCCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523714 OTPYCXZZJNMKMM-RUZDIDTESA-N 392.539 6.621 30 1 GKEF C=C(C)COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587591701 DMVQCBVQYUTENZ-URXFXBBRSA-N 388.419 5.050 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(C(C)=O)cc2)cc1 587906302 ZFNPWAPEYGLXSL-UHFFFAOYSA-N 390.866 5.530 30 1 GKEF CCCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1 1857560293 HWNBVJDSKYTVOY-BJKOFHAPSA-N 375.597 5.389 30 1 GKEF CCCCCCCCCCCCCCCCCc1nc(-c2cccc(O)c2)n[nH]1 1857748507 RFSAPIQSPXPOGD-UHFFFAOYSA-N 399.623 7.591 30 1 GKEF C=C1[C@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356385259 KNTOFVMVMOOLLQ-NXYDZRKXSA-N 390.564 5.616 30 1 GKEF C=CCC[C@H](On1c(-c2ccc(Cl)cc2)csc1=S)c1ccccc1 1656820 KWTGPNZAKZACBM-IBGZPJMESA-N 387.957 6.736 30 1 GKEF CCCCCCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1 34803556 PCWWRGIJFHIOHI-UHFFFAOYSA-N 384.564 7.401 30 1 GKEF C/C(=N/O)c1ccc(Nc2cc(/C=C/c3ccccc3)nc3ccccc23)cc1 45337944 SQVSPLRPZGIIOE-NQNUPFLSSA-N 379.463 6.347 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N[C@@H]3CCc4ccccc43)ccn2)c1 72183766 JZBVJQNIRSSNCB-JOCHJYFZSA-N 387.483 5.410 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccsc1 103931884 FCIQKPGTKOZYLA-XDJHCPGSSA-N 393.508 5.513 30 1 GKEF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)CC1 586879572 GNBQNJVZRSGZRL-WKILWMFISA-N 392.934 6.614 30 1 GKEF O=[N+]([O-])c1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1F 587095280 UOXUSFDURMWELL-UHFFFAOYSA-N 393.218 5.315 30 1 GKEF C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521620 IPWNDEWZPMDVFF-QFIPXVFZSA-N 378.468 5.235 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(=O)OC(C)(C)C)cc1C 587900118 HPDLSXOUGSTJSA-UHFFFAOYSA-N 385.891 5.712 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@@H]3CC[C@]12C)C(C)C 2356645852 GVNHJLFYRNHHBJ-DDWVVEDHSA-N 396.615 6.218 30 1 GKEF C=CCc1ccc(O)c(C2=C[C@]3(CC=C)Oc4ccc(CC=C)cc4[C@H]3CC2=O)c1 2356648318 WIMJECGEGNBKAO-KCWPFWIISA-N 398.502 5.697 30 1 GKEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)OC 2356679050 DLKBIWZQBIBLDR-ZTOLMKNVSA-N 378.553 5.308 30 1 GKEF C/C=C(\C)S[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40379066 JTQHFOMXIUSTKG-NNJXQSOLSA-N 386.513 5.391 30 1 GKEF C=CC[C@@H]1Oc2ccc(OC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 49070598 VMLKBVXDJAFFDO-KRWDZBQOSA-N 388.467 5.839 30 1 GKEF O=C(O)c1ccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 68582154 SJBAFTIHFKPPPA-UHFFFAOYSA-N 385.250 5.556 30 1 GKEF biogenic O=c1oc2ccccc2cc1-c1csc(N/N=C\c2cccc3ccccc23)n1 72114953 XJTAJMCGWXYILD-CFRMEGHHSA-N 397.459 5.516 30 1 GKEF C=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OCC=C(C)C 84741893 UUEVNXIFAYOYGB-UHFFFAOYSA-N 379.544 5.915 30 1 GKEF CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]1CC 299848895 NUUIQTPRGOUHIT-VWHNSUSWSA-N 380.488 5.360 30 1 GKEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)[nH]1 473153667 CAOFZBLGIQJGIN-NJMAKWBESA-N 379.529 5.568 30 1 GKEF CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc(N(C)C)cc1 473248444 OFHCBEVFAYMYJO-NRFANRHFSA-N 377.513 5.029 30 1 GKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3ccccc3cc2[nH]1 587090506 WJGGGDZZMZKCHC-UHFFFAOYSA-N 386.217 5.641 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)Nc2ccccc2)c1 587902288 PTBNOCUWNIQSAX-UHFFFAOYSA-N 396.273 5.654 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C 2356432762 LQEYGBHACPWUTB-LZPYLAFSSA-N 397.603 5.203 30 1 GKEF C=C(CO)[C@@H]1CC=C(C)Cc2cc(co2)CCC=C(COC(=O)CCC)CC1 2356652917 UXAONLIRDJFJAK-JOCHJYFZSA-N 386.532 5.319 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C 2356689492 LEVNBGHUACPQRB-CLPHPYAUSA-N 398.631 6.296 30 1 GKEF Cc1ccc2c(c1)NC(=CC(=O)c1ccccc1)C(=CC(=O)c1ccccc1)N2 2356719090 ODGMZRIQXXTZFU-UHFFFAOYSA-N 380.447 5.366 30 1 GKEF C=CCN(Cc1ccc(OC)cc1OC)[C@H](C#CCCCC)c1ccccc1 205716834 WAJZSPRKFGIMIK-XMMPIXPASA-N 377.528 5.627 30 3 GKEF CCCCCCCC[C@@H](C)CCCCCCCCCCC[C@@H](C)CCCC 118613398 CMYHRIYCOQTQRW-RRPNLBNLSA-N 380.745 10.491 30 1 GKEF C[C@]12CCC[C@H](/C1=N\O)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169334563 IGKOBVLQKPPSGL-ZTGYMKNNSA-N 389.326 6.016 30 1 GKEF N#Cc1cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2cc1C#N 587014929 ACZKZNNEIQWUNB-UHFFFAOYSA-N 396.262 5.404 30 1 GKEF CCCCCCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655605 ASSNZGXHSRPIEM-UHFFFAOYSA-N 384.426 5.342 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(OC)cccc1-c1cccc(C(=O)O)c1 587901532 HOBMLZRNLSZDIG-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF C=C1CCC(=O)C(C)(C)[C@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356457982 DCFJMCFQPBRNAQ-IBGZPJMESA-N 394.511 5.768 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@@H]3CC[C@@]12C)C(C)C 2356645855 GVNHJLFYRNHHBJ-LLFLCJCOSA-N 396.615 6.218 30 1 GKEF C=CCc1ccc(O)c(C2=C[C@@]3(CC=C)Oc4ccc(CC=C)cc4[C@@H]3CC2=O)c1 2356648319 WIMJECGEGNBKAO-WNCULLNHSA-N 398.502 5.697 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC)c(C)c1 43705965 QTOQSBSYIYUPEE-UHFFFAOYSA-N 389.624 7.675 30 1 GKEF CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1 49761994 RFGNIDWOPNTRMD-HKOYGPOVSA-N 383.492 5.794 30 1 GKEF Cc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1 82158074 WTUCYMPZLDHNGF-QRVIBDJDSA-N 393.899 6.496 30 1 GKEF C(=N/Nc1nc2ccccc2s1)\c1ccc(Oc2ccc3ccccc3c2)cc1 103293246 INADFYIUUOZYML-PCLIKHOPSA-N 395.487 6.688 30 1 GKEF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@@H](C)C#N)cc1 587622471 NNZOREZBWWBRIX-JTQLQIEISA-N 395.260 5.109 30 1 GKEF N#Cc1ccc(-c2csc(COc3cccc(OC(F)(F)F)c3)n2)cc1 587921671 PXLOJMCYIVVEQJ-UHFFFAOYSA-N 376.359 5.159 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCCCCCCN2CCCC2)cc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c1c(O)ccc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)c1O 2356673912 RJZJSZWLTLYSAY-UHFFFAOYSA-N 390.479 5.687 30 1 GKEF N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1 26266741 VMZBKTOJOWBBSN-UHFFFAOYSA-N 395.466 5.460 30 1 GKEF CCCC/N=C(\Nc1nnc(-c2ccccc2-c2ccccc2)s1)C(C)C 40465021 MVRVCTDZONLKML-UHFFFAOYSA-N 378.545 6.139 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)cc1C 72183623 GDZLXOVUPLEOCZ-FDLSJUPPSA-N 399.560 5.326 30 1 GKEF COc1cccc(Oc2ccc(/C(=N/O)Nc3ccc(C(C)C)cc3)cn2)c1 72185389 CNVWCJKTQPCTOU-UHFFFAOYSA-N 377.444 5.254 30 1 GKEF CC(C)C[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 100893678 AEYJPZVXCDVBGM-HSZRJFAPSA-N 382.525 5.620 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(Cl)cc1 103905953 LMEUOLFFQAFMGF-WBZBZWEBSA-N 397.858 5.308 30 1 GKEF C=CCc1cccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c12 586975588 NRBQELXNPNDCGN-UHFFFAOYSA-N 382.088 6.028 30 1 GKEF CC(C)COc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1Br 587143998 GZRZZPFFQQFOIN-UHFFFAOYSA-N 388.240 5.038 30 1 GKEF C=CCc1cccc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c12 587189542 AXYIDEKRABSFFL-HXUWFJFHSA-N 377.488 5.248 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1-c1cccc(C#N)c1)CC2=O 587469567 NSQSPLYMQVHMEN-XMMPIXPASA-N 383.447 5.590 30 1 GKEF N#CCC[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191763 HWLNQGZXPVTOQW-CLJLJLNGSA-N 395.481 5.496 30 1 GKEF CCCCCCCCCCC[C@H](O)C[C@@H](O)/C=C/CCCCCCCC(=O)O 85638080 AKVZFALHMAASOY-XAEZVHHGSA-N 398.628 6.391 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2cccc(C)c12 257522715 QKWGJTUEZOQNLJ-GIMAVKCBSA-N 396.527 5.250 30 1 GKEF COc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F 587110343 RVZNSZXJZIVIQG-UHFFFAOYSA-N 392.274 5.339 30 1 GKEF CCCCCCC[C@H](C[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1)SC 587494012 VWNNEYRWZUGKCA-DLBZAZTESA-N 378.578 6.161 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C#N)c2ccc(Cl)cc2)N1 587701446 UKCDRQLVCMPYFB-XODWSEBVSA-N 393.687 5.124 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 2356459451 LSEQAQUGTOSOEB-QFIPXVFZSA-N 392.580 6.129 30 1 GKEF CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1 2356734814 XMMKRJBCWGTPOS-HEEYOLJESA-N 386.576 5.866 30 1 GKEF CC(C)=N[C@@H](c1ccccc1Cl)c1cc(Cl)ccc1-n1c(C)nnc1C 169319833 CJWYDYHAYRVVDH-FQEVSTJZSA-N 387.314 5.761 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@]1(O)CC=CC(=O)C1 238755342 OGJWELYDXLNQIV-VWLOTQADSA-N 378.641 7.678 30 1 GKEF Cc1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902276 XIXXRADFMNGJCQ-UHFFFAOYSA-N 377.241 5.294 30 1 GKEF CCCCCC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820913 RFUNCDAPCFYTRC-MZHYUNQWSA-N 380.345 6.246 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccc(C#N)cc1)c1ccc(C)nc1 963228181 KXWULBINHKKQBN-FNZWTVRRSA-N 381.523 5.210 30 1 GKEF CCCCCCCCC=CCCCCCCCCNC(=O)Nc1ccccc1 2356484667 CYHSBOONVOVRPH-UHFFFAOYSA-N 386.624 7.846 30 1 GKEF C=C1CC[C@H](OC(=O)[C@@H](C)CC)C(C)(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356766505 LMGHQPYTFDSRQI-ZRCAFCQKSA-N 398.499 5.122 30 1 GKEF CC(=O)c1ccc(N=C(C)c2c(O)n(-c3ccccc3)c3ccccc3c2=O)cc1 2356863565 URKNZTRZJXMGHW-UHFFFAOYSA-N 396.446 5.040 30 1 GKEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccco3)c21 3994504 IAMAKASEKJDRJL-UHFFFAOYSA-N 396.398 5.389 30 1 GKEF C=C1CCC2=C(C)[C@H](C)CC[C@]2(C)[C@@H]1Cc1cc(O)c(CC(=O)OC)cc1O 6488417 SIFBYOROOILJHS-UCWRBECXSA-N 384.516 5.075 30 1 GKEF biogenic O=C(Nc1ccccc1F)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68575000 NABBRUNWTGFGKA-UHFFFAOYSA-N 394.290 5.053 30 1 GKEF biogenic Cc1ccc(/C(=N/O)NC2CCCCC2)c(Oc2cc(Cl)ccc2Cl)n1 72181831 FHNYWCMMFPKMSP-UHFFFAOYSA-N 394.302 5.547 30 1 GKEF CCn1ccc2c(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cccc21 169311480 PNOFRIAHMMPSCE-PKNBQFBNSA-N 387.479 5.750 30 1 GKEF N#Cc1cc2nc(CCCCCCCCCCCO)[nH]c2cc1C(F)(F)F 586894610 OLXSWOUNJFNJTI-UHFFFAOYSA-N 381.442 5.499 30 1 GKEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)cc(Br)c2[nH]1 587067411 YTOFDRPAOMRKEH-UHFFFAOYSA-N 380.072 5.340 30 1 GKEF CCCCCCC[C@]1(c2ccc(N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433830 XHHUZVVNLPZCGU-HYBUGGRVSA-N 379.500 5.281 30 1 GKEF C#CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523832 PYKXHSAJLABLRO-DEOSSOPVSA-N 382.459 5.437 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2N=[N+]=[N-])N1 587745533 JVJPBYGDTMINFB-BMLIUANNSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc2c(F)cc(Br)cc2c1 587917526 LEMUJGVGQNQMAB-UHFFFAOYSA-N 390.639 5.198 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(C)c([C@@H](C)N)s1 587921201 XEEJXCKKSGNSHP-CYBMUJFWSA-N 382.916 5.200 30 1 GKEF Cc1cn(C(C)(C)C)cc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188133 ACQSEWRUWHLWDC-DQEYMECFSA-N 383.539 5.764 30 1 GKEF COc1cc(CCC(=O)C=CCCC[C@H](C)CCc2ccccc2)ccc1O 2356364212 QFJREZDQWMREGB-FQEVSTJZSA-N 380.528 5.898 30 1 GKEF O=C(C=Cc1ccccc1)[C@H](CCc1ccccc1)C(=O)CCc1ccccc1 2356528608 AWGSTXSDMXZTDP-VWLOTQADSA-N 382.503 5.720 30 1 GKEF O=C(/C=C(\Nc1ccc(Br)c(F)c1)c1ccccc1)c1ccccc1 199260813 SGLMBCXJFDQBEZ-ZHZULCJRSA-N 396.259 5.924 30 3 GKEF C=CCc1ccc2c(c1)[C@]1(CC=C)C=Cc3oc4ccc(CC=C)cc4c3[C@H]1O2 15212867 NIFFIXTUCXPQDI-SXOMAYOGSA-N 380.487 6.864 30 1 GKEF biogenic C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C[C@H]1OC(=O)C=C1CO 33838255 QQKDQHJTKIBERS-OGXBFCNVSA-N 386.576 5.746 30 1 GKEF COc1cc(/C=C/C(C)=O)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 35066313 ZJKGFPPTLUNTFF-VDPKVVPGSA-N 396.571 7.095 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/c3cccc(O)c3)c(O)c(OC)c2)cc1 103214400 VSESGZQJTQMNPQ-QTANEOQUSA-N 377.400 5.281 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)C1C(=O)CCCC1=O 138168400 VLEFDDNUTAZBNP-MDZDMXLPSA-N 376.581 6.531 30 1 GKEF CCCCCCC[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532204 JRDQFZVWRWPFJB-SANMLTNESA-N 392.539 6.492 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2cccc(Cl)c2)cc1 587905488 WXNRGSKYDSPJNQ-UHFFFAOYSA-N 381.258 5.633 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 587906214 UXJIQZHOEHIBPY-UHFFFAOYSA-N 397.261 5.049 30 1 GKEF COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)c1 653833237 OIZHHNGXBUBAGQ-NTEUORMPSA-N 381.435 5.278 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(-c2ccccc2)on1 963189724 MBIJDDAHBVOXGO-AOYPEHQESA-N 391.474 5.554 30 1 GKEF CCc1cc(OC)ccc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194531 NMEWEMSYGHBPFL-CLJLJLNGSA-N 382.507 5.470 30 1 GKEF C=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCC)[C@H]1O 2356570750 VJDSJBHPTKUESZ-DEOSSOPVSA-N 392.624 7.386 30 1 GKEF C=CCCC=CC=C(C)C[C@H](C)C=CC=CC[C@@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C 2356578479 SWUALYMOWVVPCX-RMVFICBOSA-N 388.592 5.724 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)[C@@H](C)C[C@H](C)CC 2356632768 SAGGQHAINZRITL-PPULILFRSA-N 388.592 6.287 30 1 GKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=N/C2CCCCC2)cc1 28653209 OAYVUMTWDCNNNS-UKQHYDMASA-N 379.500 5.634 30 1 GKEF CCCCCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23 44430997 GOCXUIBMLVNYBN-UHFFFAOYSA-N 382.504 5.781 30 1 GKEF Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3CCCCC3)nc2)c[nH]1 64559498 DHJWDOGRVAOMRK-UHFFFAOYSA-N 379.866 5.863 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](C)CC(=O)O1 85733687 NTSKDGJWBFXCKZ-DQEYMECFSA-N 394.684 8.760 30 1 GKEF biogenic C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 140274442 CYMJAMYRLIVQLM-LTVHSIDISA-N 394.467 5.423 30 1 GKEF CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1 148273381 DJZTVNJMUOGWHU-FQEVSTJZSA-N 397.567 5.450 30 1 GKEF CCCC/C=C\CCCCCCCCCCC/C=C/C(=O)/C=C/COC(C)=O 238770784 HEVHMHIREOIPFK-RWUGWJGQSA-N 390.608 7.269 30 1 GKEF C=C1C=C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12 299864311 MCJGRVQJFUAGKS-PMURGJIGSA-N 384.560 5.005 30 1 GKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cc3ccccc3cc2[nH]1 586911085 VLTHZODKYJNKFS-DEOSSOPVSA-N 376.500 5.366 30 1 GKEF N#Cc1cccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc12 587113455 KPOSPADRNGKXSU-UHFFFAOYSA-N 379.341 5.913 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2c1 587126567 ZMFKMBKGIRCCHW-ZZXKWVIFSA-N 379.794 5.870 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c1 587175003 VEVHDKRBVDEEJT-UHFFFAOYSA-N 389.615 5.138 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(C(F)(F)F)c(C(F)(F)F)[nH]c2c1 587625976 OOHTVLCTERPAHJ-UHFFFAOYSA-N 389.139 6.243 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc3ccccc23)N1 587728206 ADIHPLPFALHIPS-YEJXKQKISA-N 395.275 5.043 30 1 GKEF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(C#N)cc(Br)c2[nH]1 587951681 YBIKXGIVAWPWHP-KFNAQCHYSA-N 376.298 5.243 30 1 GKEF Cc1cc(Oc2ccc3nc(COc4ccccc4C#N)n(C)c3c2)cc(C)c1N 1857536876 UMAGQBSBRBYYQV-UHFFFAOYSA-N 398.466 5.015 30 1 GKEF CC1=CCC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C[C@@]2(C)O[C@@H]2CC1 2356411911 ASBQOKLWOWIWEO-YZUZCNPQSA-N 384.516 5.411 30 1 GKEF CC1=C[C@@H]2C[C@](C)(CCCc3ccoc3)OC3=C(C)C(=O)C[C@@]32[C@H]2[C@@H]1CC[C@H]2C 2356799540 UNZUCOIUZQWVFV-SZTRZLADSA-N 394.555 6.253 30 1 GKEF CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2ccccc21 43242200 YQAPAJYKNQBONW-UHFFFAOYSA-N 395.547 5.121 30 1 GKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1Cc1ccccc1 43524230 MDBOZLWDEIZMAP-NHCUHLMSSA-N 389.536 5.122 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1OC(C)=O 85836636 HWIGHJORRZMKNT-BVSLBCMMSA-N 382.585 6.351 30 1 GKEF biogenic C=C(C)[C@@H]1C=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@](C)(CCC(=O)O)C1 238741721 HEBMDXWQOCVFOC-LJFZDNNRSA-N 396.483 5.201 30 1 GKEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C/c1ccc(F)cc1 299832885 GWNTYWQLFJNZEV-MTFBIFNKSA-N 391.574 7.079 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4cccc(C=O)c4)ccc3Cl)nc2c1 587049805 LSGIEEPZWOWHDQ-UHFFFAOYSA-N 392.245 5.888 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2c1 587108567 BOLUFOBDFVHLPZ-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](C)NC(=O)OC(C)(C)C)c1 587904222 FLOYUMGMLZREFK-HNNXBMFYSA-N 385.891 5.334 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cc(C(F)(F)F)c(Cl)cc12 587914106 YFKWHFYAVPMHEW-UHFFFAOYSA-N 384.184 5.902 30 1 GKEF O=C(/C(=C/N1CCCCC1)NNc1ccc(Cl)cc1Cl)c1ccccc1 957589340 YNAGIJBRYVHWQV-RGEXLXHISA-N 390.314 5.120 30 1 GKEF CSc1cccc(N2C=CC(=O)[C@H](Cc3ccc(Cl)cc3Cl)C2=O)c1 957849891 BKXJYROYJHZVIE-INIZCTEOSA-N 392.307 5.004 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3C=C[C@H]4C5(CCCC5)CC[C@@]4(C)N3)=CC(C)=C2C1 2356776943 ZEKHVNLKFPFMCE-YWAOTASRSA-N 391.643 7.273 30 1 GKEF O=C1C2=C(CCC=C2O)[C@@H](C(=O)Cc2ccc3ccccc3c2)c2cccc(O)c21 27894723 QDHVKKLUQXLMSC-QHCPKHFHSA-N 396.442 5.169 30 1 GKEF CCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 64560215 VRSYFGNXHFZFQC-XZOQPEGZSA-N 383.963 7.099 30 1 GKEF Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2cccc3ccc(C)nc23)n1 72142683 QVAALLFLQOPSBW-ROMGYVFFSA-N 390.487 5.051 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC 85858058 MOBQTXQMADMNHL-RUZDIDTESA-N 396.700 8.538 30 1 GKEF biogenic CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100778198 JQVNCYNADFKYNN-HKJDHJPDSA-N 384.560 5.195 30 1 GKEF endogenous,in-man Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1 101040867 NLTXBOIJJNLCJR-UHFFFAOYSA-N 387.523 5.854 30 1 GKEF CCCCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 101319265 ANOBATDKYAONHG-DEOSSOPVSA-N 396.552 6.155 30 1 GKEF CC(C)(C)c1ccc([C@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1 101939005 OLBWHETZCSKTPE-NRFANRHFSA-N 383.491 5.860 30 1 GKEF CCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(C)c1 103291609 HTULNQDSIKQNGB-QFIPXVFZSA-N 385.498 6.694 30 1 GKEF CC1(C)CC(=O)[C@@H]2C(=Nc3ccc(C#N)cc3N[C@H]2c2c(F)cccc2Cl)C1 169722083 SKZLVJLPMKLFJG-SFTDATJTSA-N 395.865 5.595 30 1 GKEF C[C@H]([C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 257418808 FRAONLMZVLFNPF-AMNDVKDJSA-N 385.636 5.967 30 1 GKEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587066476 CBRICLLUHLLLHX-UHFFFAOYSA-N 399.906 6.201 30 1 GKEF C=CCc1cccc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c12 587198790 PKRSAPIDMGVPSC-NRFANRHFSA-N 377.488 5.257 30 1 GKEF N#C[C@]1(Cc2ccc(F)cc2)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502253 BXTCSGGJGXLNFP-RPBOFIJWSA-N 389.470 5.345 30 1 GKEF CCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819724 MTRSOOFBPFXYLR-MLUDQORTSA-N 382.361 6.470 30 1 GKEF Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cc(Cl)ccc2Cl)cc1 653692077 WOSVBSMXWQBCCR-BRJLIKDPSA-N 398.268 6.727 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccco1 2356568902 GGOXAZFFJDKPQA-DQULAUTKSA-N 382.500 5.337 30 1 GKEF CCCCCCC=CCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 2356569221 SVNNKIHPYLAFTH-QFIPXVFZSA-N 392.580 6.129 30 1 GKEF N#Cc1c2c(c(Nc3cccc(C(F)(F)F)c3)n3c1nc1ccccc13)CCC2 5544051 BHCLQMBXONRBLZ-UHFFFAOYSA-N 392.384 5.610 30 1 GKEF C=CCN(C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](CC)OC(C)=O 28011683 MFVMWISSDSWSGI-HYBUGGRVSA-N 379.544 5.211 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 33829832 MECHNRXZTMCUDQ-PDQRVQMMSA-N 396.659 7.641 30 1 GKEF in-vitro O=C(CCCCC[C@H](c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12)NO 43069989 YRBZDDSKSDEOKC-SFHVURJKSA-N 375.472 5.237 30 1 GKEF Cc1ccc(/C(=N/O)N2CCCCC2)c(Oc2cc(Cl)ccc2Cl)n1 72180680 OLMULBHREYGCOD-XLNRJJMWSA-N 380.275 5.111 30 1 GKEF CCCCCCCC[C@H](CCC/C(=C/C(=O)O)CN=C(N)N)C1CCCCC1 85510502 NYUKFLANADKCQF-GAJRUTHPSA-N 393.616 5.388 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCc1cc(O)cc(OC)c1OC(C)=O 143491073 VURCCEKGTQCFKD-UHFFFAOYSA-N 392.580 6.960 30 1 GKEF C=C(CC/C=C1\CC[C@@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 255272728 VDLHLHQWKDREBM-HDATWRRQSA-N 398.631 6.201 30 1 GKEF CCCCCCCOc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1 587279529 KEQFUTLJTAIJSE-UHFFFAOYSA-N 381.428 5.921 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3ccc(C#N)c(O)c3)c1)CC2=O 587469281 MTHMNBOOYLVONQ-DEOSSOPVSA-N 399.446 5.295 30 1 GKEF CCCCCCCC1(CCCCCCC)CC(=O)c2ccc3c(c2O1)CCCC3 587522539 IUGJVOREEHEMKK-UHFFFAOYSA-N 398.631 7.990 30 1 GKEF CC(C)Oc1ccc([C@@]2(CC#N)NCCc3cc(-c4ccccc4)ccc32)cc1 962668743 ORDDBQDXDGYHHC-AREMUKBSSA-N 382.507 5.444 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(-c2ccccc2)on1 963189726 MBIJDDAHBVOXGO-AZGAKELHSA-N 391.474 5.554 30 1 GKEF CC(C)=CCC(=O)C(C)=CCCC(C)=CC[C@]1(O)Oc2cccc(C)c2C1=O 2356436955 BBXOXVQFXHWUGG-DEOSSOPVSA-N 382.500 5.247 30 1 GKEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)cc3)C2)cc1OC 36388293 GILPDFAJKPBKRO-HSZRJFAPSA-N 384.475 5.901 30 3 GKEF C=C(COC(=O)CCC)[C@@H]1C/C=C(\C)Cc2cc(co2)CC/C=C(\CO)CC1 15154212 LQHUFQYTARWUPY-PNLPSNPLSA-N 386.532 5.319 30 1 GKEF C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1 26469122 QBAULHNXDNFOSH-ZUAYEZCDSA-N 378.556 6.673 30 1 GKEF CC(C)c1c(Cl)cc2c(c1Cl)/C(=N/O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 40913549 DXBZFSPOOHGRIC-QOYLXENNSA-N 398.330 5.848 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC 136772224 GOWFHKPCYZQLBT-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 153401072 VMXMLOFNEQBYHM-INVHITAPSA-N 398.631 6.344 30 1 GKEF CCCCCC/C=C\CCCCCCCCCCCCCC[C@@H](C)C(=O)O 222908421 ZVXCYIINNQBNIE-XXXZYALBSA-N 380.657 8.695 30 1 GKEF CCCCCCCCC[C@@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299840893 WOUJOQDEUPRMRS-QGZVFWFLSA-N 394.508 5.127 30 1 GKEF Cc1cc2c(c3oc(CCCC#N)cc13)C(=O)c1c(OC(C)C)cccc1C2=O 473082241 GMKJOKDMIJUYBY-UHFFFAOYSA-N 387.435 5.150 30 1 GKEF CCCCCCCOc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401135 QIHFLVQQVZHQGY-DEOSSOPVSA-N 381.516 5.807 30 1 GKEF CCN(CCC#N)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587509222 YTTHQXQDTNDPKL-XMMPIXPASA-N 388.511 5.320 30 1 GKEF Cc1c(CC(=O)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625681 IWBUDGXQZCGILG-UHFFFAOYSA-N 377.206 5.188 30 1 GKEF CCCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821162 SRTLURTWSBRZMQ-IIBYNOLFSA-N 398.404 7.084 30 1 GKEF C=CCOc1ccc(OCC=C)n1CCOc1cc(C)c(Cl)cc1C(C)C 587942984 GDEXFBHSDVLFNU-UHFFFAOYSA-N 389.923 5.782 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 2356545808 OROKUKZIDYKSRX-VOIUYBSRSA-N 396.483 5.405 30 1 GKEF C=C1C[C@H](OC(C)=O)[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(Cl)C2 14860840 GQCHYEJJCOTYBA-UXLLHSPISA-N 375.734 5.351 30 1 GKEF biogenic O=C1C2=C(CCC=C2O)[C@H](C(=O)Cc2cccc3ccccc23)c2cccc(O)c21 27881925 CLGGCAIEFZNAPP-HSZRJFAPSA-N 396.442 5.169 30 1 GKEF CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\OC(=O)c2ccc(C)cc2)C1 40492286 YLTHKWUUKJGECV-KZKMBZSSSA-N 382.548 5.663 30 1 GKEF C[C@H]1CCC[C@H](C)N1/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72183424 UALCDNOMJZBSKJ-ZEJIGAFSSA-N 377.847 5.065 30 1 GKEF CCCCCCCCCCC[C@@H](O)C[C@@H](O)/C=C/CCCCCCCC(=O)O 85638082 AKVZFALHMAASOY-MMWPRLKQSA-N 398.628 6.391 30 1 GKEF CCCCCCCCSC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253918537 UWCTZFQYUZBQHO-YOKCZPEMSA-N 382.610 6.075 30 1 GKEF O=C(c1c(-c2ccco2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F 587625526 DILCRKUBDHSOON-UHFFFAOYSA-N 397.221 5.913 30 1 GKEF C=CC[C@H]1c2ccc(F)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc12 28959338 GIZOKURWNNMZGN-RBBKRZOGSA-N 375.447 5.170 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2c(F)cccc2C(F)(F)F)C(C)(C)CC[C@@H]1O 40848979 WZPVGUGRPQRQOH-PHXBDTFVSA-N 382.397 5.480 30 1 GKEF Cc1ccc(NC(=S)N/N=C/c2cc3cccc(Cl)c3nc2Cl)cc1 72108804 QXPQOHKMESUCDP-UFFVCSGVSA-N 389.311 5.171 30 1 GKEF CCCCn1ccc(-c2ccc(Oc3cc(C)nc(C)c3)c(F)c2)c(C#N)c1=O 84757739 WUPNJYUPJDFBLX-UHFFFAOYSA-N 391.446 5.130 30 1 GKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C[C@@]5(O)OC(=O)C(=CC[C@H]3[C@H]12)[C@@H]45 135734353 FHJWMBGJDFBYNQ-AELLJACUSA-N 384.560 5.249 30 1 GKEF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(C#N)cc2[nH]1 587072912 ZXWNGAROFZTDPT-GDUHRWAPSA-N 382.294 6.107 30 1 GKEF CCc1ccc(OCc2ccc(C(=O)c3coc4cc(C#N)ccc34)cc2)cc1 587278138 DJPDKPXKLJZLQN-UHFFFAOYSA-N 381.431 5.677 30 1 GKEF CN1c2ccccc2C(=C2C=CC(=NC(=O)C(F)(F)F)C=C2)c2ccccc21 1772607651 AQTDZXALVBVVNC-UHFFFAOYSA-N 380.369 5.226 30 1 GKEF CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3cccc(C#N)c3)nc12 1857562296 PDOVHEOIWWGVSL-AATRIKPKSA-N 383.234 5.509 30 1 GKEF C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 2356507412 VFOMURHNTSIHPS-IQOKHDRSSA-N 380.484 5.150 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@@H]([C@@]2(O)CCCC24CCCC4)C3)C1 2356769946 RUANORPDIAXBTP-JGCYXCAYSA-N 394.643 7.517 30 1 GKEF Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1 40916439 RQLQBIIHLRFEEX-FQEVSTJZSA-N 388.511 5.019 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@@](C)(C(=O)O)[C@H]2CC[C@]34CC(=C)[C@H](CC[C@H]3[C@@]21C)C4 238738489 ZPBDKKFMYDEJIT-LVIQSAKSSA-N 386.532 5.138 30 1 GKEF C=CCC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357580 ULVCMSBEWWJMAQ-GGAORHGYSA-N 378.399 5.345 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(CC)CCC#N)cc1C)CC2=O 587469925 QDLQHFAAVAGALQ-QHCPKHFHSA-N 392.499 5.100 30 1 GKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509781 XFHHWVWIUDYLTC-OXQOHEQNSA-N 386.278 5.513 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc3ccccc3o2)N1 587728748 BBVPNHKRZXEDJT-ODXCJYRJSA-N 399.263 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cc2ccc(F)cc2)c(O)c1 587916370 IQKACVIIAGOFNP-UHFFFAOYSA-N 394.829 5.019 30 1 GKEF COc1ccccc1-c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587932480 OXIHLRJQVGYOTC-UHFFFAOYSA-N 393.368 5.796 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@@H](C(F)F)CC2 963196646 XQBPEDCAGVTQQY-BKULYWANSA-N 380.482 5.850 30 1 GKEF C=C[C@@]1(CCC=C(C)C)C[C@@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O 1772634993 HSUQGAGUNSIVOE-IQGLISFBSA-N 386.576 6.199 30 1 GKEF COc1cccc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)c1 1857656105 NZZHCGZUSGMQKV-BUHFOSPRSA-N 395.458 5.383 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C(=O)O)=CC[C@@H]23)O1 2356387664 CTSVZRAXIDMCJX-AOTXNVQGSA-N 398.543 5.099 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCCO)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C 2356402101 YLTJBEGVSKACSO-RUPIOVEWSA-N 386.620 6.276 30 1 GKEF O=C(C=Cc1c2ccccc2cc2ccccc12)c1cc2ccccc2oc1=O 2356732592 ZLFGXIHUEHESPY-UHFFFAOYSA-N 376.411 5.996 30 1 GKEF C/C(=C\COc1ccc2ccccc2c1)CC/C=C(\C)C1=CC(=O)C(C)(C)O1 29544204 PCKMWVISHRWCMV-KKEAHIQDSA-N 376.496 6.153 30 1 GKEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2C2CCCC2)cc1Cl 58583478 UQDSHTUMDVKJES-NRFANRHFSA-N 393.874 5.083 30 1 GKEF C=CCn1cc(CC(=O)NC2CCCCCC2)c2cc(-c3ccco3)ccc21 84740403 NNXORNWNODXTCY-UHFFFAOYSA-N 376.500 5.469 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 101704663 CLNOLKVURQCKGV-HIRIFFSGSA-N 388.548 5.330 30 1 GKEF CCCCCCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC 103197656 PUXJPBCGEJJAJH-FCQUAONHSA-N 394.625 5.955 30 1 GKEF CC1=C(CCC(C)C)OC[C@]23CC[C@H]4[C@@H](CC[C@@H]5CC(=O)C=C[C@]45C)[C@@H]2CC[C@H]13 137642241 IODVCTCRCGFWJQ-IZKGIULWSA-N 396.615 6.711 30 1 GKEF CCCCCCCCCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991128 JJVWQCPLEZFKPB-UHFFFAOYSA-N 387.523 6.753 30 1 GKEF N#Cc1cc(Cl)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078009 FBCARNQHDMISNM-JCGVRSQUSA-N 381.266 5.568 30 1 GKEF COc1ccc(Cl)cc1C#CCc1nn(C(=O)OC(C)(C)C)c2ccccc12 587901142 YTSQXDBCTBYKJM-UHFFFAOYSA-N 396.874 5.076 30 1 GKEF CC(=O)Nc1ccc(N=C2c3ccccc3CCc3c2c2ccccc2n3C)cc1 2356304964 IOVLJKZPUPYTKN-UHFFFAOYSA-N 393.490 5.404 30 1 GKEF CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1 2356464233 BRAAGZRGCQNWNL-GQUJEBGOSA-N 382.544 5.199 30 1 GKEF COc1ccc2cc(-c3cc4cc([C@H](C)N(O)C(C)=O)ccc4o3)ccc2c1 13738949 LWSNDAYNVFVPSH-AWEZNQCLSA-N 375.424 5.560 30 1 GKEF COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)cc3)c3ccccc23)cc1 28604503 SSJQEYPLDVWNAQ-XUIWWLCJSA-N 394.474 6.358 30 1 GKEF CCCCCCCCCCCCCCN[C@H]1CCCC[C@H]1CP(=O)(O)O 36178382 YNUQWTWRORYOFY-SFTDATJTSA-N 389.561 6.014 30 1 GKEF CC[C@@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 40379260 WTRBRWVNOOZMRV-QFIPXVFZSA-N 392.455 5.048 30 1 GKEF CCCCCCCCCCCCCC(=O)N(C)[C@@H](C)[C@H](O)c1ccccc1 43628312 JJXAYYULYPABQU-URXFXBBRSA-N 375.597 6.268 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 261176608 UZQLPUCVJYDRKC-LAWNVLIOSA-N 388.551 5.866 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822785 MKBXEZGJGKRYSL-CEQIKUNHSA-N 396.388 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(C3CCCCC3)n2)cc1 587906767 RVSUUCCOEMHUMT-UHFFFAOYSA-N 392.886 5.846 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)c(OC(F)(F)F)c1 587915574 XYNLBXNZPULUSE-UHFFFAOYSA-N 375.173 5.495 30 1 GKEF CCCCCCCC[C@]1(CCC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962618265 BYRSPQRQULWNCU-YADARESESA-N 375.597 6.326 30 1 GKEF C[C@H]1C[C@H]2C3=CC=C(c4ccc(F)nc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772621078 PVUOLBSFOKMTPH-PKMKCGTCSA-N 377.503 5.912 30 1 GKEF CCCCCCCCOc1cccc(C(=O)Nc2ccc(F)cc2C(=O)O)c1 1857581964 CGYLOULGDPKFRM-UHFFFAOYSA-N 387.451 5.516 30 1 GKEF C=CCc1ccc(OCCCCCCCCCCCCCCCC)c(OC)c1 1857747130 XXGUMEIDTADTOP-UHFFFAOYSA-N 388.636 8.284 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCC[C@@H](C)C(=O)O 2356424665 ZVXCYIINNQBNIE-XMMPIXPASA-N 380.657 8.695 30 1 GKEF CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C 2356551567 KDMZDJSBTQFEKT-UHFFFAOYSA-N 389.668 7.909 30 1 GKEF C[C@H](C1=NC[C@H](C)CC1)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356745579 LGMIOFBBNYCMNF-MXDWESHFSA-N 395.631 6.642 30 1 GKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccccc2)C=CC3=O)c1CO 2356799639 UQPMSQOXCBIZLA-UHFFFAOYSA-N 395.458 5.316 30 1 GKEF CCN(CC)CCOc1ccc(N/C(=N/c2ccccc2)c2ccccc2)cc1 3625917 ZANIXEJAIMUJOP-UHFFFAOYSA-N 387.527 5.598 30 1 GKEF O=C(O)c1cc(N/N=C2\C[C@H](c3ccccc3)Oc3ccccc32)ccc1Cl 13136061 YUEYQNVPRUJWIL-MDVMQCDRSA-N 392.842 5.378 30 1 GKEF CCCCCCCC[C@@H](O)c1ccc2ccc(CCCCCC(=O)O)nc2c1 36189775 OZDGEZXDNGTRLW-HSZRJFAPSA-N 385.548 6.206 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N[C@H]3CCc4ccccc43)ccn2)c1 72183767 JZBVJQNIRSSNCB-QFIPXVFZSA-N 387.483 5.410 30 1 GKEF CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 73314991 OSJWWBXGXPADIH-SGNDLWITSA-N 392.624 6.564 30 1 GKEF biogenic CCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1 85910160 LDVBEUZBKFRMSM-UHFFFAOYSA-N 390.608 7.349 30 1 GKEF biogenic COc1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N[C@@H](c3ccccc3)[C@@H]2C)cc1 169318998 BLSNMCDLGCDVNM-YDJWDMSVSA-N 397.522 5.582 30 1 GKEF N#Cc1cc(Br)c2[nH]c(CCCCCCCCCCCO)nc2c1 586894403 CTVZTUQDHNGSBT-UHFFFAOYSA-N 392.341 5.243 30 1 GKEF C=CCc1cccc2[nH]c(-c3cccn3-c3ccc(Br)cc3C)nc12 586981936 XAOISMPVQZQLQS-UHFFFAOYSA-N 392.300 5.820 30 1 GKEF C=C1CC([C@]2(CCCOC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587345856 HFZVLWYRJHOPAY-VWNXMTODSA-N 396.458 5.022 30 1 GKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421315 PBOUKZWGYPBVOL-UTKZUKDTSA-N 388.385 5.323 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccccc1Oc1ccccc1C#N)CC2=O 587470932 WZUPRMXMKXZSFY-DEOSSOPVSA-N 399.446 5.715 30 1 GKEF C#CCOc1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 587564763 WKNFJPFEDLPJEH-UHFFFAOYSA-N 395.178 5.023 30 1 GKEF Cc1csc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587898922 PPFRYOKENLJYBU-UHFFFAOYSA-N 388.319 5.227 30 1 GKEF C=C(C)[C@@H]1CC=C(COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CCC=C(C)CC1 1857742074 PJOBIWGTOLOXCA-BHDDXSALSA-N 382.972 5.717 30 1 GKEF C[C@H](C=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356445109 VHTIYEWWQLTGKK-FIJMLPHRSA-N 384.604 6.098 30 1 GKEF CCCCCCCC=CCCCCCCC1=C(C)N(C(=O)c2ccccc2)CC1 2356453225 RCKUZOBANSNGAE-UHFFFAOYSA-N 395.631 8.064 30 1 GKEF CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N1 2356527280 BFMJDTYVYKLZHE-YVEDZCOUSA-N 381.604 6.036 30 1 GKEF CCCCCCCCCCCCCCC[C@H](O)CC=C(C)CCOC(C)=O 2356610632 RFJLJZSZPKLRHG-DEOSSOPVSA-N 382.629 7.118 30 1 GKEF C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccc(CC)cc1 71316939 NLLOOZYIABJDEK-DGPALRBDSA-N 398.634 8.877 30 1 GKEF CC(C)(C)c1ccccc1/N=C(\O)Nc1nc([C@@H](N)C2CCCCC2)cs1 82078094 ISGNTYTWQZEPKJ-SFHVURJKSA-N 386.565 5.678 30 1 GKEF O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccccc1 95592289 NRZCLLUYUZPIAP-AREMUKBSSA-N 393.466 5.042 30 1 GKEF C[C@@]12CC3CC(/N=C(\N)Nc4ccccc4/C=C/c4ccccc4)(C1)C[C@@](C)(C3)C2 100653362 ULKVTWZZSYMWKM-DJNHBTDNSA-N 399.582 6.333 30 1 GKEF COc1cccc2c1[C@H](C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 101202455 VFFABDCFXIHASA-JOCHJYFZSA-N 396.483 5.016 30 1 GKEF C=C(C/C(=C\c1ccc(Cl)cc1)C(=O)c1ccccc1)C(=O)c1ccccc1 103275448 NRGFFQOPBLOICF-OQKWZONESA-N 386.878 6.436 30 1 GKEF CCCCCCCCCCCCCCCCc1cc(C(=O)OC)c(N)s1 210667966 GQGCCFOAPOTGMU-UHFFFAOYSA-N 381.626 7.141 30 1 GKEF CCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](CO)COC 1911582497 CWLKEWCLJNYTHN-ADDOGVHFSA-N 383.617 5.538 30 1 GKEF C=CCO[C@H](C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)C(C)C 14968738 UQGIWZOYDNHCSJ-DEOSSOPVSA-N 377.528 6.177 30 1 GKEF Cc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1 29048583 BTARIKYTCLNIIV-UHFFFAOYSA-N 380.856 5.007 30 1 GKEF CCCCCCCCCCCCCCCCCCOP1(=O)OCCO1 73410016 VZEOMTOGOOFQRF-UHFFFAOYSA-N 376.518 7.419 30 1 GKEF CCCCCCCC[C@H](CCCCC)CCC/C(=C/C(=O)O)CN=C(N)N 85510549 BDYZHTKJWNISBP-BWHWTHMTSA-N 381.605 5.388 30 1 GKEF biogenic,in-vitro CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1 85930124 YSNPNFJCFQOIAC-UHFFFAOYSA-N 392.712 9.568 30 1 GKEF endogenous,in-man C[C@H](CSc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95574432 BZZVABCIUQCUKN-IPISDEMTSA-N 397.543 7.192 30 1 GKEF CC(C)c1cc(/C=C/C(=O)c2cccs2)cc(/C=N/c2nccs2)c1O 169345841 ROFDUPFSNDUTOV-RIYRHGMWSA-N 382.510 5.680 30 1 GKEF O/N=C(/c1ccc(F)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 299862695 KBFPBDDYXKHAEY-COOPMVRXSA-N 383.426 5.799 30 1 GKEF O=C1C[C@](/C=N/Nc2ccccc2)(c2ccccc2)Oc2c1ccc1c2CCCC1 587509789 JAUUEUVVJQHBFB-UPJKQUEQSA-N 396.490 5.524 30 1 GKEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2c1c(Br)cc1n[nH]cc12 587623575 WQVDGCACUUELHG-UHFFFAOYSA-N 377.201 5.092 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1Cl 587879770 IKEBYHQBBHXDOW-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF CCCCCCCCCCCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857768952 ZLDVBTLVNJAOTR-QFIPXVFZSA-N 393.522 5.755 30 1 GKEF C=C[C@](C)(CCCC(C)=CC(=O)CC(C)C)CC(=O)c1ccc(OC)cc1O 2356436601 RUTVJDSUTDYLTQ-XMMPIXPASA-N 386.532 5.898 30 1 GKEF O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccc([N+](=O)[O-])cc1 5768007 JMELVQUWGVHBIB-RMKNXTFCSA-N 388.206 6.058 30 1 GKEF N#C[C@@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 13729520 HTYPLFGBEGQDLA-INIZCTEOSA-N 389.326 5.335 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)c1c(O)oc(CO)c1O 36179101 VHFDXEGBOPQDQG-MDZDMXLPSA-N 394.552 6.403 30 1 GKEF CCCCCCCCCCCCCC[C@@H](CNCC)NC(=O)OC(C)(C)C 38152006 DXLPUAFXMFCWAA-NRFANRHFSA-N 384.649 6.580 30 1 GKEF N#Cc1ccc(-c2ccc(Oc3cncc(NC4CCCCCC4)n3)cc2)cc1 82068641 IPZASORTFCYGBX-UHFFFAOYSA-N 384.483 5.942 30 1 GKEF CC(C)C[P+](Cc1ccc(C(=O)c2ccccc2)cc1)(CC(C)C)CC(C)C 84709186 JMLDHYQQRQJRMU-UHFFFAOYSA-N 397.563 7.403 30 1 GKEF CO[C@H](c1cc(C)no1)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1 103183741 GRRBAEHQESFWFF-SGSZHJQISA-N 384.863 5.313 30 1 GKEF CC[Si](C#C[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)(CC)CC 195474112 QMCXZIKKSJKDLK-QAICKBLRSA-N 394.675 6.916 30 1 GKEF CCCCCCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587482259 NGTPERDYQFJEMZ-XMMPIXPASA-N 396.527 6.400 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NN=Nc2ccc(C)cc2)cc1 587906615 NWJPXOFYJAGMMM-UHFFFAOYSA-N 375.859 6.168 30 1 GKEF C=CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)CCC[C@@]21C 1857644314 XVGVVMUDYCUDFM-VMKNJNNYSA-N 398.587 5.299 30 1 GKEF N#C[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 13729523 HTYPLFGBEGQDLA-MRXNPFEDSA-N 389.326 5.335 30 1 GKEF CCCCCCCCCc1ccc([C@H]2CC[C@@H](CCP(=O)(O)O)N2)cc1 36178342 IILANYBHYYNGJK-LEWJYISDSA-N 381.497 5.341 30 1 GKEF CCOC(OCC)c1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@@H](O)CCC2(C)C)c1 40872501 YARKRZHRFGWNSZ-YKQVNCBNSA-N 398.543 5.394 30 1 GKEF CCCCCCCCCCCCCC#CC(=O)[C@H](CO)NC(=O)OC(C)(C)C 49881837 FFYBYDDTMMMMBI-FQEVSTJZSA-N 395.584 5.146 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 101999331 WXBPEUBAFFZMKT-GWLONDEOSA-N 389.326 5.872 30 1 GKEF CC(C)=CCc1cc(C(=O)/C=C\c2ccccc2)c(O)c(CC=C(C)C)c1O 216079130 ITNWMWFHXYZVLD-QINSGFPZSA-N 376.496 6.011 30 1 GKEF C#CCC1(c2nc3cc(Br)c(Br)cc3[nH]2)CCCCC1 586877654 JFSLUHNXRVXTCU-UHFFFAOYSA-N 396.126 5.313 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587643041 YKXIGNQQEHKJCE-MRVPVSSYSA-N 383.307 6.005 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)c2ccccc2n1C(=O)OC(C)(C)C 587911805 SAIFTTVGFKZLGC-UHFFFAOYSA-N 395.886 5.795 30 1 GKEF C=C1CC[C@@H](OC=O)C(C)(C)[C@H]1CCC(C)=CCCC=C(C)CCC=C(C)C 2356330837 BVBDSKMFBNDVTM-LOSJGSFVSA-N 386.620 7.720 30 1 GKEF C=C1C=Cc2ccc(OC[C@@H]3C(=C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)cc2O1 2356331698 NHNUDJNKOKXFRV-QYOMTGNWSA-N 380.528 5.754 30 1 GKEF CCCCCC=CCCC(=O)OCCCCCCC[C@@H](O)CCCCCCC 2356665249 ZQTVKZXQONBGCC-DEOSSOPVSA-N 396.656 7.508 30 1 GKEF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1O 2503221 RXZIQQOQHDTPRZ-FQEVSTJZSA-N 395.499 5.214 30 1 GKEF C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 38625928 SVMBBDHQQNUOEU-MSXVDAISSA-N 390.564 5.593 30 1 GKEF CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 71316768 VFKRDELCZPOFKA-OBMJPTGESA-N 389.326 5.798 30 1 GKEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)cn2)c1 72184375 ZQPWTIFAYNBTOL-MJGOQNOKSA-N 381.520 5.431 30 1 GKEF Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 73223734 WZBWWDUMQOIRIE-OEAKJJBVSA-N 395.915 5.761 30 1 GKEF Clc1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1 169311973 BFVYTYWTPRKCCC-SSDVNMTOSA-N 379.876 5.095 30 1 GKEF Fc1c(F)c(F)c(/C=C/c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c1F 587133762 BZRQZUHZSYXCEQ-DUXPYHPUSA-N 394.221 5.327 30 1 GKEF CCOC(=O)c1csc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n1 587920606 JEJWFGLADXDYFL-UHFFFAOYSA-N 397.883 5.049 30 1 GKEF C=CC(C)(C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587954454 VRNFTADCJMUKIM-UHFFFAOYSA-N 391.368 5.437 30 1 GKEF C=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCC)[C@@H]1O 2356570751 VJDSJBHPTKUESZ-XMMPIXPASA-N 392.624 7.386 30 1 GKEF Cc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1 36185194 WRXVSVOYQQACQL-UHFFFAOYSA-N 385.898 6.094 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)C(C)C 66112353 WURDLURTNDQONP-WQGNMAKJSA-N 380.616 7.493 30 1 GKEF in-vitro C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 196888410 LODVZNAZFNRTCG-AHHRBRNESA-N 376.537 5.226 30 1 GKEF COc1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]2C)cc1 299847297 BLSNMCDLGCDVNM-VIFIRTAESA-N 397.522 5.582 30 1 GKEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1-c1ccccc1F 587629631 UXKXNWIDMOCMDQ-UHFFFAOYSA-N 381.813 6.046 30 1 GKEF COc1ccc2[nH]cc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)c2c1 653909221 CMOSWJMSVCCNLT-WEVVVXLNSA-N 389.451 5.265 30 1 GKEF CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O 43196823 ZKWZWUUWZMUNAN-UHFFFAOYSA-N 390.564 6.944 30 1 GKEF biogenic CCCCCCCCCCC(C)(C)NC(=O)c1c(OC)cc(OC)cc1OC 43834543 XLECRPQYACYKMX-UHFFFAOYSA-N 393.568 5.752 30 1 GKEF N#Cc1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1C#N 587093965 WLFHMKHFFILVGH-UHFFFAOYSA-N 380.251 5.011 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1 587094009 YWRBEYJKHVLBAF-UHFFFAOYSA-N 389.686 5.793 30 1 GKEF CCCCCOc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br 587248680 FGQKKEOEPCQZAC-UHFFFAOYSA-N 399.292 5.015 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COC(=O)C=Cc1ccc(O)cc1O 2356556867 RELRHSKZDYDZFS-ZYKOEDHHSA-N 384.516 5.453 30 1 GKEF COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O 2356697935 XREILSQAXUAAHP-UHFFFAOYSA-N 386.532 5.768 30 1 GKEF CCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1 36160363 VPBRSKIHWKRPHA-FQEVSTJZSA-N 396.641 5.211 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(COC(=O)OCC)cc1 169336616 AUCAOOUVHKHTNK-UHFFFAOYSA-N 392.580 7.440 30 1 GKEF Cc1cccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccc(N)cc3)c2)c1 169718027 RLKJVJFXZAQCSK-FGZHOGPDSA-N 387.508 5.036 30 1 GKEF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587246515 BOJCYULRGHTGHT-UHFFFAOYSA-N 388.858 5.503 30 1 GKEF N#Cc1ccc(Oc2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587504542 JTXAASWPOOPUHL-VWLOTQADSA-N 395.458 5.936 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccnc1Nc1cc(Cl)ccc1C 587903685 XBQMRCFTZZKBEP-UHFFFAOYSA-N 383.278 5.849 30 1 GKEF C=C(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H](COC(C)=O)OC(C)=O 14655183 FKUXBFQXDAAQNC-DCLXLUIPSA-N 396.612 6.477 30 1 GKEF biogenic CCCCCCCCCCCCCCOc1ccc(C(=O)OCC)cc1Cl 169347652 UWXZMATZFAUMRP-UHFFFAOYSA-N 396.999 7.597 30 1 GKEF N#Cc1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587507663 RPRINZQYJQKFHD-VWLOTQADSA-N 395.458 5.936 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\c2ccc(C(=O)O)cc2)cc1 587905719 FXMUJCQYEYTDCL-DAXSKMNVSA-N 388.850 5.617 30 1 GKEF CC(C)c1nc(C(=O)NCc2ccc(Cl)cc2)c(-c2ccc(C#N)cc2)s1 1857542943 JSYFOCHMLLIPNX-UHFFFAOYSA-N 395.915 5.389 30 1 GKEF CCCCCCC[C@@H](O)CC/C=C\CCCCCC(=O)n1nnc2ccccc21 1857750915 VUSQAUGHINVUTG-DFOOEPSASA-N 399.579 6.080 30 1 GKEF CC(=Nc1ccccc1S)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356870784 XUQPMDGTZISLQD-UHFFFAOYSA-N 386.476 5.126 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCCCNC1=O 14192064 BWGOAOACMMNLND-DYYZXQNHSA-N 392.628 5.809 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)O 207358071 FHYFYGGFILKFMB-BKXWDZCQSA-N 380.657 8.551 30 1 GKEF C=C[C@@H](C)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](C)[C@H]21 255193503 AJCUWDKHNSBHGJ-OMVKOWPNSA-N 398.675 7.267 30 1 GKEF C=C(C)COc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC 587486041 XXBOTIFZZWYUJQ-OAQYLSRUSA-N 382.456 5.015 30 1 GKEF C(#C[C@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21)c1ccccc1 962666185 LGCXVCRCBBHMAA-GDLZYMKVSA-N 385.510 5.795 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cncc2ccccc12 1857573419 YCUUKQDGBMPGOW-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(OC)c([C@H](C)C(=C)C)c2)c(OC)cc1O 1857588573 RVOXVUFENFCXBU-QXLXQBSBSA-N 392.495 5.714 30 1 GKEF CC[C@@H]1O[C@H](OC2CC(C)(C)C(=C=CC(C)=O)C(C)(C)C2)[C@H](C)[C@H](C)[C@H]1C 2356403720 SPMZYFXMWNQOPZ-DDHLBRNLSA-N 376.581 5.932 30 1 GKEF C=C(CC(C)C)C[C@H](C)CCCC(C)=CCCC(C)=CCC[C@@H](C)CCO 2356688206 RRRVHPRHEJWEHW-JWQCQUIFSA-N 376.669 8.257 30 1 GKEF CCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 38150510 HQKRIUARAITANA-UHFFFAOYSA-N 379.588 6.475 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)Oc1c(C)cccc1C 43682776 MNJAIPYXHKRRCJ-UHFFFAOYSA-N 388.636 8.470 30 1 GKEF COc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1 45253605 JHSOAROIYKSHKX-VOTSOKGWSA-N 380.451 5.666 30 1 GKEF N#CCCCCCC/C=C/CCCCCCCCCCCc1ccc(C=O)[nH]1 209599923 RPQFXXPBINOIPJ-GQCTYLIASA-N 384.608 7.691 30 1 GKEF O=C(c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12)C(F)(F)F 587634085 ROUHYZSBFNXRSM-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4cccc([N+](=O)[O-])c4c3C#N)c2C)cc1C 587647771 OXJKGZCRTFTYQG-UHFFFAOYSA-N 384.439 5.639 30 1 GKEF COc1ccc(-c2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)cc1O 587786591 LPKZBOFJUVQECC-UHFFFAOYSA-N 375.815 5.136 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 587902159 MFBQJDQNICTKCG-UHFFFAOYSA-N 393.826 5.236 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1 587907890 RQPYWHXFPYRZJX-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 1857616434 UHXFUQMDLJEQAJ-SGNDLWITSA-N 396.656 7.341 30 1 GKEF C/C=C/[C@](C#N)(Cc1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C 6019382 FSDJJEDUCMSVDH-YMKBGOPOSA-N 396.427 5.284 30 1 GKEF C[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)N(O)C(=O)c1ccccc1 29571756 WLODNFCMWRTBIY-GOSISDBHSA-N 398.462 5.406 30 1 GKEF N#Cc1cccc(NC(=S)Nc2ccc3ncnc(Nc4ccccc4)c3c2)c1 45291405 CHHLKGPSQCEWEL-UHFFFAOYSA-N 396.479 5.054 30 1 GKEF COc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1 169346124 WYGDOPWLZDQSDU-YBFXNURJSA-N 386.838 5.380 30 1 GKEF CC(C)CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 197417372 WQAYBUODDHWCMN-RPBOFIJWSA-N 398.543 5.616 30 1 GKEF Cc1ccc(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1C(F)(F)F 587094778 GYQULJDMNWPRNL-UHFFFAOYSA-N 376.275 5.639 30 1 GKEF N#CC[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507042 QRRNIUIIMPRUGK-HHHXNRCGSA-N 393.486 6.007 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCCCC2)o1 587912028 CSYJARFHARWZDI-UHFFFAOYSA-N 385.891 5.184 30 1 GKEF CCOc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1F 963193923 MMXSPMVJQLILBL-UKILVPOCSA-N 386.470 5.437 30 1 GKEF O=C(O)[C@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccsc2)cc1 1772579285 JZDOZGUEQWEOTO-SFHVURJKSA-N 388.554 5.250 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)CC4=C(CC[C@H](O)C4)[C@@H]3CC[C@]12C)C(C)C 2356465785 HCAOCWWIFOSXAJ-VMKUMJSTSA-N 398.631 6.488 30 1 GKEF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](N=Cc3ccccc3O)CC[C@H]12 2356473590 KCNVLMLASJSATC-JBZWEUBMSA-N 379.588 6.613 30 1 GKEF C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356507413 VFOMURHNTSIHPS-REIDKSKDSA-N 380.484 5.150 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCC[C@H](O)C(=O)O 2356599320 UFOOFOUFKSIFCD-QHCPKHFHSA-N 382.629 7.420 30 1 GKEF CC(C)CC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3[C@H]1C 2356830553 JJPLZBSDXWXGIY-CSHSVBQNSA-N 394.599 6.487 30 1 GKEF CC[C@H](C)C[C@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356847607 OXZGKOAISLHLRN-RBUKOAKNSA-N 379.585 5.813 30 1 GKEF Cc1cc(C)cc(Nc2cc(/C(O)=N/Cc3cccnc3)c3ccccc3n2)c1 4911213 IZFGQXXZUIXMNK-UHFFFAOYSA-N 382.467 5.495 30 1 GKEF C[N+]1(CC2CC2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505043 AINYDMAWYSRABK-WCDSPCNUSA-N 385.575 5.684 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)[C@H](C)CCC 169622410 OBBJXIPPRKTDNK-RPWUZVMVSA-N 382.673 8.616 30 1 GKEF N#Cc1cccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)c1 205309161 LGRDOTLNGPTKJX-UHFFFAOYSA-N 378.410 5.151 30 1 GKEF N#Cc1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159923 YSSOLRHPRNGQNC-HXUWFJFHSA-N 377.806 5.395 30 1 GKEF CCCCCCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445714 NJEUYARNOIDFGH-ATIYNZHBSA-N 392.539 6.479 30 1 GKEF CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc(C#N)cc3)nc12 1857592642 QSYSPGVTOMSGSQ-VOTSOKGWSA-N 383.234 5.509 30 1 GKEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)C(c2ccccc2)=CC1=O 1857742420 RTCDNSOVQPSXBR-YHAMSUFESA-N 388.507 5.594 30 1 GKEF CCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N 1857747756 ARJGPGLNFRLVBC-UHFFFAOYSA-N 387.241 6.132 30 1 GKEF COc1ccccc1/C=C/C(=O)c1cc2cccn2c(C(=O)c2ccccc2)c1C 1857766427 BRAXFLIZHBCHFD-CCEZHUSRSA-N 395.458 5.383 30 1 GKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)C(C)=CC 2356563279 VONUYFLABDZCHJ-DKJCVDEQSA-N 386.576 5.434 30 1 GKEF O=C1C([C@@H]2C[C@H](c3ccccc3)[C@H](c3ccc(F)cc3)N=N2)=C(O)c2ccccc21 2356850938 QCENTKUXDFKHOK-GIWBLDEGSA-N 398.437 6.041 30 1 GKEF CCCCCCCCCCCCCC[C@H]1C[C@](O)([P@](C)(=O)O)CCN1 36178406 PMGFMZNAXWTMIY-VQTJNVASSA-N 375.534 5.418 30 1 GKEF CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1 36178409 ODKLTWJRUVYDRU-VQTJNVASSA-N 375.534 5.766 30 1 GKEF CCCCCCCC[C@H](O)c1ccc2ccc(CCCCCC(=O)O)nc2c1 36189774 OZDGEZXDNGTRLW-QHCPKHFHSA-N 385.548 6.206 30 1 GKEF N#Cc1cc2c(NCc3ccccc3)c(-c3ccccc3)c(=O)[nH]c2cc1Cl 40567492 CRUMIGXKRVUKAN-UHFFFAOYSA-N 385.854 5.332 30 1 GKEF CCOC(=O)CO/N=C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 45347881 MTKDULIBAGRYKE-DTIXCROQSA-N 395.628 6.937 30 1 GKEF CCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O 85568875 WBEKQQCSBQIDBG-UHFFFAOYSA-N 375.641 8.411 30 1 GKEF biogenic C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccs1 100703340 QUNQSGUEYMBLDV-HNNXBMFYSA-N 399.541 5.372 30 1 GKEF CC(C)CC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 102207856 CCMFTFQZFKPFPG-DEOSSOPVSA-N 396.552 6.011 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4cc(OC)ccc4Cl)c(F)c3)[nH]c12 587142750 BHHVZTOKAYXBJS-UHFFFAOYSA-N 392.861 6.427 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc2c1 587271393 CKDYEDJINLGDKG-UHFFFAOYSA-N 390.786 5.455 30 1 GKEF C[C@@]1([C@H](C#N)c2c(F)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587509029 VYHVZCPWHWNETI-ZHRRBRCNSA-N 383.850 5.389 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc3ccccc23)N1 587732642 LZISSTALGWDBKC-ASSNKEHSSA-N 395.275 5.043 30 1 GKEF CCCCCCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587809621 AQWVGRUYBHJUPM-QRWLVFNGSA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccccc2)c(OC)c1 587903914 VDLVVXDANUZGSG-UHFFFAOYSA-N 391.854 5.009 30 1 GKEF CCO[C@@H](C)Oc1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907264 IQHUPPDSTKFWNR-MRXNPFEDSA-N 380.871 5.663 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@H]1Cc2cc(C)ccc2C1=O 1772635556 FDNONNIZVXIZQU-OFNKIYASSA-N 385.507 5.167 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@@H]4C(C)=CC[C@H]23)O1 2356419775 CRAATVVZNRIIPX-LMLFMBSESA-N 384.560 5.007 30 1 GKEF CCCCCCC=CCCCCCCCCCC=CC(=O)C=CCOC(C)=O 2356584746 QTQQGGDBKJASCG-UHFFFAOYSA-N 390.608 7.269 30 1 GKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)cc1 40937305 CMRWIWYLOJTETA-UHFFFAOYSA-N 389.455 5.216 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCCCCCC)cc1)CCC=C(C)C 84538193 BKRLMOAQDKQAPN-MLBYCOPISA-N 382.588 7.904 30 1 GKEF N#Cc1ccc(Oc2cccc(NCc3cccc(OC(F)(F)F)c3)c2)cc1 84669304 AKBIHYACGUSHHB-UHFFFAOYSA-N 384.357 5.861 30 1 GKEF O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1 96932588 RQLZYOOSTTTYPN-FNCQTZNRSA-N 396.421 5.857 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC)[C@@H](C)CCC 169622417 JNAHKRYBYLASGC-BBSMMTADSA-N 394.684 8.782 30 1 GKEF N#Cc1cccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)c1 587507714 RXGFFJRDXPKPBA-RUZDIDTESA-N 379.459 5.811 30 1 GKEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C)C(=O)O 2356755349 CEXRBBOQMPVHFE-DRTRNHDVSA-N 398.543 5.291 30 1 GKEF CCCCCCCCn1cc(CC(=O)OC)c2cc(-c3cccc(C)c3)ccc21 64539572 JGCPQFDRPCYVRQ-UHFFFAOYSA-N 391.555 6.693 30 1 GKEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(N3CCCCC3)cc2)ccc1OC 103267810 SHKDXXFXVVVUDA-RWPWKDLBSA-N 387.523 5.710 30 1 GKEF CC1(C)CCC2=C(C1=O)C1=CC[C@@H]3[C@@]4(C)CC(=O)CC[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 205902930 LDCJATJEGVAOGI-JOHOOVNCSA-N 394.599 6.594 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c3ccccc3c3ccccc3c2c1 587909339 SVDVYQRTDULCHM-UHFFFAOYSA-N 392.885 7.208 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 587968564 USVYALIPVXQAOP-HJWRWDBZSA-N 399.288 5.317 30 1 GKEF FC(F)(F)c1ccc(/C=N/Nc2nc(-c3cccc4ccccc34)cs2)cc1 1857766314 VTJVGCQDKSTRPT-BRJLIKDPSA-N 397.425 6.428 30 1 GKEF C=C1C[C@@]23C[C@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C 2356660751 SJJGXFWSQSGCFF-SJROBZAFSA-N 382.500 5.205 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@@]1(C)C2 2356797481 NZEYJTKCUDRZMA-IWJXISCQSA-N 395.587 5.527 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 2479901 PSCXVCWOJNTDLL-PAYNBMEESA-N 399.537 5.575 30 1 GKEF C=CC[C@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc12 28959331 GIZOKURWNNMZGN-UNMCSNQZSA-N 375.447 5.170 30 1 GKEF CC(C)C1=C(Sc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C 36160223 CFLANIUOLLYASU-UHFFFAOYSA-N 390.548 6.225 30 1 GKEF C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OCc2ccccc2)c(O)c1 43120175 SMMHDAROGQOVQX-VWTQUNACSA-N 390.567 7.498 30 1 GKEF O/N=C(\N[C@H]1CCc2ccccc21)c1cccnc1Oc1ccc(F)cc1Cl 72182851 SRNBOHYNBQMHNP-SFHVURJKSA-N 397.837 5.079 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C\C(C)=C/Cc1oc(=O)c(C)c(OC)c1C 83924284 FDDUXCZCGGJQHT-DUAGUFKISA-N 390.523 6.061 30 1 GKEF in-vitro CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 84707687 DAVALOBXVNUNFY-OBGWFSINSA-N 396.527 6.513 30 1 GKEF CCCCCCCCCCCCCC[C@](C)(CC)Oc1ccc(C(=O)O)cc1 169344855 BQQMSPSYZRGKBL-VWLOTQADSA-N 390.608 8.024 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(C(F)(F)c3ccccn3)nc2c1 587088960 GTODQIOEPQQIIF-UHFFFAOYSA-N 381.226 5.136 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1ccc(OC)cc1Cl)CC2=O 587463792 ZWNZONSAVRGNKZ-VGSWGCGISA-N 399.874 5.038 30 1 GKEF C=CCCCCCCCC[C@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 685935592 WSUJLSJWQGZXKI-BHIFYINESA-N 382.585 5.834 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCNc1nc(C)cc(NCCN(C)C)n1 1772590819 VUMAUUWIEMFZDU-UHFFFAOYSA-N 391.648 5.872 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@H]1CC2(C)C 2356688378 YEMKOKVPDACXID-DAZPNUDOSA-N 384.604 5.886 30 1 GKEF CC(C)[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 195461873 DMXXIWUCVVEQKF-WJGLBBAVSA-N 396.647 5.640 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/COc1cc(=O)oc2cccc(C)c12 238759595 FVSURVHZCJNSAJ-KSBSASGMSA-N 396.527 5.560 30 1 GKEF COC1=C(O)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1=O 238777570 ZLTFLFCUZANMSK-KGRSPQGLSA-N 376.537 5.408 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2c1 587096715 ATCVXQPHKSKYRX-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF C[C@@]1(c2ccccc2N=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341617 ZENLMICSUXGDQA-UNMCSNQZSA-N 389.386 5.747 30 1 GKEF Cc1ccc([C@]2(CCCC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587567762 AAIHYZSPSWMECJ-RDGATRHJSA-N 399.446 5.252 30 1 GKEF C=CCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821232 TZRLJCFOLPRXAG-QAPCUYQASA-N 382.361 6.470 30 1 GKEF CCCSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896033 HESDFUWUYZLLNE-UHFFFAOYSA-N 392.351 5.206 30 1 GKEF Cc1cccc(C)c1-c1cccc(COc2ccc([C@@H](C#N)CC(=O)O)s2)c1 1772604096 FMFXNNHDCXSAPY-LJQANCHMSA-N 391.492 5.693 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cccc([N+](=O)[O-])c4)cc23)cc1 1772643947 PJIMHIUTYNBBBU-UHFFFAOYSA-N 381.395 5.015 30 1 GKEF CC1(C)CC=C(c2ccccc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 27647825 LTHJFFPLLKIZTC-UHFFFAOYSA-N 378.471 5.898 30 1 GKEF COC(=O)CCCCCC[C@H]1C=CC(=O)/C1=C/CCCCCc1ccc(C)cc1 28952991 WPQXAMSAGZVVTI-UUVZMSSXSA-N 396.571 6.293 30 1 GKEF N#Cc1ccc(CN[C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1 29337058 HBTXMEWTLQYGBO-RPBOFIJWSA-N 382.507 5.028 30 1 GKEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 38897284 HKFPJBYYBSZFCI-SYUMXFIHSA-N 399.575 5.269 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c2ccccc2c(C(=O)O)c2ccccc12 587910017 HPMJQUFWUABLDW-UHFFFAOYSA-N 386.834 5.753 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)C(F)(F)F)ccc1OC 587912455 INYVWAURKSWPEX-UHFFFAOYSA-N 390.735 5.411 30 1 GKEF Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)c(F)c1 1857635644 BYATXGJUYSORFF-FSJBWODESA-N 384.455 5.135 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356580008 JSCPZXGREHLRCU-PFAYSIIVSA-N 396.659 7.331 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=N)C=C(NCC(C)C)C1=O 2356868161 WYWMUKDQAWPLPW-FYCLDYGYSA-N 398.591 5.719 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccncc1)/C2=N\O 5596933 UDTGKJQQPUBJIT-SXUNDNFOSA-N 392.543 5.229 30 1 GKEF C=C1CCC[C@H]2[C@@](C)(C/C=C(\CCOC(C)=O)COC(C)=O)[C@H](C)CC[C@@]12C 14927933 CCZFRRDGJIMVHP-XOIOTERUSA-N 390.564 5.618 30 1 GKEF O=CN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](Cc2ccccc2)[C@H]1c1ccccc1 28711852 CGRPEQXTGWKEMS-BHXHKZKDSA-N 384.479 5.020 30 1 GKEF CCCCCCCCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1 103196055 HSDGYDZNUHMDIX-UHFFFAOYSA-N 395.806 6.340 30 1 GKEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCSCCCN(C)C 201552700 JAXATDPWMXBYMJ-SFTDATJTSA-N 385.658 5.914 30 1 GKEF C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)N(C)C 255257770 PASHMLVQDFOJIR-IRCFEWFXSA-N 383.620 5.721 30 1 GKEF C=C(C)[C@@H]1CC[C@@H](C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587367733 UFJGZHJKPIHPQS-APWZRJJASA-N 383.491 7.214 30 1 GKEF N#CC[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507595 NGYCMIXLDQASAG-OAQYLSRUSA-N 385.385 5.359 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2ccc(F)c(Cl)c2c1Cc1ccccc1 587630543 KQCXDNAKWPGAPJ-LJQANCHMSA-N 388.873 6.515 30 1 GKEF CC[C@H](C)c1ccc2[nH]c([C@@H](C#N)c3ccccc3C)c(Cc3ccccc3)c2c1 587642385 NDZDRRHVZDPENC-SIBVEZHUSA-N 392.546 7.236 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O 2356471426 WUXSKPQNLRGYCH-UVDWLQERSA-N 397.647 6.288 30 1 GKEF C=C(C(=O)CC)[C@@H]1[C@@]2(C)C=C(C)[C@@H](C(C)=C[C@@H]3C=CC(=O)C3)[C@@]1(C)C=C(C)C2 2356598102 FMKMRACZTYQJQI-YZWPFYHMSA-N 378.556 6.168 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC=CC1=CC(=O)O[C@H]1O 2356615627 JFXRRRSBGSPRCO-FXHPDJDUSA-N 384.560 5.870 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@]2(O)C#Cc1ccccc1 2356709848 XROIWEWUVSAKIJ-ZRYYVXAZSA-N 390.567 5.093 30 1 GKEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C)C(=O)O 2356755351 CEXRBBOQMPVHFE-XDESJKQVSA-N 398.543 5.291 30 1 GKEF Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(/C(CCC3CCCC3)=N\N)cc12 5843536 IENGGWHOXBUMFT-BWAHOGKJSA-N 378.476 5.479 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C#N)cc1 28822609 BCQISXRXOQRPFE-SILNSSARSA-N 375.588 5.193 30 1 GKEF CCOc1ccc(/C=C/C(=O)c2c(OCC)cccc2OCC)c(OCC)c1 29055398 TWIDGVBDCOHTIV-FYWRMAATSA-N 384.472 5.178 30 1 GKEF N#CCN(Cc1ccc(CCc2ccccc2)cc1)Cc1ccc2ccccc2c1 38496586 UTXBYDLVNOWKPG-UHFFFAOYSA-N 390.530 6.151 30 1 GKEF Cc1ccc2c(c1)N(C)[C@@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 43025701 FLNFRDBTVBTEQQ-QFIPXVFZSA-N 398.909 6.034 30 1 GKEF CCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O 59207043 ZSMIJNNCOXQNIR-QURGRASLSA-N 378.685 9.344 30 1 GKEF in-vitro Cc1ccc(F)cc1NC(=O)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574857 MXBXYABZFVNVRF-UHFFFAOYSA-N 393.302 5.426 30 1 GKEF biogenic Cc1ccccc1-n1c(C)nc2cc(/N=C/c3ccc(Cl)cc3)ccc2c1=O 73310201 ACMWHHRTRYPXNT-AFUMVMLFSA-N 387.870 5.407 30 1 GKEF CCCCCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103206343 XFHUSHOFGZDLOB-UHFFFAOYSA-N 385.548 5.859 30 1 GKEF Cc1cc(C)c(Oc2nc(Nc3ccc(CC#N)cc3)cn3ccnc23)c(C)c1 219786316 AQTYAAXBBQIAHD-UHFFFAOYSA-N 383.455 5.257 30 1 GKEF Cc1cc2c(Br)ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2o1 587002686 CKCQLGZBDFNJIA-UHFFFAOYSA-N 386.636 5.572 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2ccoc12 587889798 AZPTYBNMRRBTKB-UHFFFAOYSA-N 392.669 5.103 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2c(F)cc(F)cc2F)cc1)CCC=C(C)C 653719067 HHDFNJDPFGHUQQ-SWDTZWKESA-N 385.473 7.799 30 1 GKEF C=C1CCC=C(C)C[C@@H](OC(C)=O)C(C(C)C)=CC=C(C)CC[C@@H]1OC(C)=O 2356392302 YNZHDHOLDNJBTI-BJKOFHAPSA-N 388.548 5.845 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@]2(O)CCCC24CCCC4)C3)C1 2356769948 RUANORPDIAXBTP-WUFNINHHSA-N 394.643 7.517 30 1 GKEF CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCC#N 1540696 IULLESORCKYMGA-UHFFFAOYSA-N 377.362 5.170 30 1 GKEF CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/c1ccc3oc4ccccc4c3c1)CO2 95560969 PKGYSUHFILHBAE-SFQUDFHCSA-N 382.459 6.542 30 1 GKEF CSc1ccc([C@H]2C3=C(CCCC3=O)N(c3ccccc3)C(=N)[C@@H]2C#N)cc1 169691145 CLLVPPKZXCXDTI-WIYYLYMNSA-N 387.508 5.136 30 1 GKEF C#CCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 263621177 WJXZOVZRCNSPKF-UHFFFAOYSA-O 380.515 5.306 30 1 GKEF in-vitro CCc1cccc2c([C@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587527738 WJXPUHVRUZTLGF-VWLOTQADSA-N 384.479 5.383 30 1 GKEF [N-]=[N+]=Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881082 MLHLJYRABQRHMN-UHFFFAOYSA-N 393.661 5.299 30 1 GKEF COC(=O)c1ccccc1-c1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587897959 BQWFZJRTTPOLIS-UHFFFAOYSA-N 390.866 5.396 30 1 GKEF CC(C)[C@@H]1C=C[C@@]2(C)Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(O)c3[C@H]2C1 2356458983 XJODSYDWNGXKRJ-QJMRKGMQSA-N 390.479 5.461 30 1 GKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)C(C)=CC 2356563280 VONUYFLABDZCHJ-HVVYPDPHSA-N 386.576 5.434 30 1 GKEF COC1=CC(=O)C=C(C(Cl)=C2[C@H](C)CC[C@H]3C(C)(C)CCC[C@@]23C)C1=O 2356578511 UTEDSHZVBRFFFK-LEXZLQQCSA-N 376.924 5.350 30 1 GKEF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356644704 QQIOPZFVTIHASB-WDBPTZQDSA-N 398.675 7.843 30 1 GKEF C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1 27729072 MOFSVJOQRDKEAF-UHFFFAOYSA-N 386.882 6.629 30 1 GKEF Cc1c(Nc2c(C#N)cncc2-c2cc3ccccc3s2)ccc2[nH]ccc12 45300455 ASDRIDGWWRNUHE-UHFFFAOYSA-N 380.476 6.368 30 1 GKEF Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1 73169941 GVCJWYDRTZSVBG-UHFFFAOYSA-N 398.963 5.075 30 1 GKEF O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccc4ccccc4c3)c(O)o2)c1 102537579 SHARKGSQBLSOLO-OBRGUKLBSA-N 385.379 5.363 30 1 GKEF C=C(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 118936894 AYBINZCECLKGHP-CSESHBTISA-N 396.659 7.741 30 1 GKEF endogenous,in-man CCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2 169311866 RILRTEZACMHHNN-JXMROGBWSA-N 387.479 5.657 30 1 GKEF O=[N+]([O-])c1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1F 587093986 XKMHYJGVTPNTBL-UHFFFAOYSA-N 393.218 5.315 30 1 GKEF N#Cc1ncccc1-c1ccc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)cc1 962662856 GGZWUAHDBZRCLF-MHZLTWQESA-N 387.486 5.522 30 1 GKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(=O)/C=C/c1ccc(O)c(O)c1 15148090 FYGCUXVXJFRURK-SQZBLEGISA-N 384.516 5.453 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)CC[C@H]2C)cc1C 72182660 FUBVKEKWWNHTSF-PHMUXJLZSA-N 385.533 5.221 30 1 GKEF C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccc2ccccc12 169329354 BNEDLUQSYJHRQW-MFKUBSTISA-N 379.488 6.563 30 1 GKEF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(C#N)nc(Cl)cc4[nH]3)c21 587030715 KEIXRPOHZPHXDU-NSHDSACASA-N 393.903 5.442 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(SC(F)(F)F)cc2ncoc12 587914332 BBTVFKIGHSMFSL-UHFFFAOYSA-N 383.778 5.502 30 1 GKEF C=CCC(C)(C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587954073 AXEFXGGXKNOKKL-UHFFFAOYSA-N 385.305 5.758 30 1 GKEF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356413291 VZGQVOJYFDHMJZ-LEKRTISCSA-N 384.560 5.500 30 1 GKEF COC1(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C(CC=C(C)C)=C1O 13650341 ZUCNHSWCJMPRTQ-SFQUDFHCSA-N 390.520 5.622 30 1 GKEF CN(C)c1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc1 28475629 UPMPZVBUCQPAMY-DTQAZKPQSA-N 385.467 5.293 30 1 GKEF FC(F)(F)c1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 49112978 OPEWPPYYFCOBKX-PGGKNCGUSA-N 376.407 5.035 30 1 GKEF C=C(C)[C@H](C#N)OC(=O)CCCCCCCCCCCCCCCCCCC 102184719 QRRHXDDYKWYHPW-DEOSSOPVSA-N 391.640 8.040 30 1 GKEF CC(C)N(C(=O)C1=CC[C@@H](C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O 103267234 FEVLMFGWDZJJSY-OAHLLOKOSA-N 387.545 5.332 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(/C=N/c3ccccc3-c3ccccc3)=C(O)C2)cc1 104701037 JNTKBNOXIZDXTK-KKMLCIJBSA-N 397.474 6.023 30 1 GKEF Oc1c(/C=C/C=C/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1 169689220 XOSYJTNDDDQDBY-XTBOREAWSA-N 378.522 6.005 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccc(O)c(Cl)c3)cc12 202400438 IBPIKULHKLWUGL-UHFFFAOYSA-N 388.810 5.226 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)C1CCCCC1 299864758 SBUNUVWTIQIUDM-HSZRJFAPSA-N 378.468 5.240 30 1 GKEF C=CCc1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12 587184131 OARHLKHLHSUGSL-ZHACJKMWSA-N 386.236 5.066 30 1 GKEF Cc1ccc(C(C)C)c(OCc2ccc(C(=O)c3coc4cc(C#N)ccc34)o2)c1 587277852 GEIGMGDOJHWHKY-UHFFFAOYSA-N 399.446 6.139 30 1 GKEF C=C(C)[C@@H]1CC=C(C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587365597 HVFYRFCIQNPSFB-IBGZPJMESA-N 381.475 7.123 30 1 GKEF N#CC[C@@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502453 KZOPSPOMSQRRFG-NRFANRHFSA-N 396.284 5.102 30 1 GKEF N#Cc1ccc(OCc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587509026 WVMDWEYCURZKLF-DEOSSOPVSA-N 399.446 5.316 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2c1 587643590 VILJRGNHQFNTOX-HNNXBMFYSA-N 381.520 5.668 30 1 GKEF CCOC(=O)CCCSc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587918940 CGQKBMIRVVQYCS-UHFFFAOYSA-N 388.916 5.184 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(/C=C\C(=O)O)s2)c1 587920997 ROCZQOHYLJSTNO-XFXZXTDPSA-N 394.879 5.575 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@@H]2C1 2356521627 GQQQTJSOCOYYJX-JLRUASKGSA-N 394.511 5.115 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC=C(CCOC(C)=O)COC(C)=O 2356573851 CCZFRRDGJIMVHP-RKNIQEAPSA-N 390.564 5.618 30 1 GKEF CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)C[C@H](O)C1 14594133 WBZDTPSENKZGHB-VQQRCJBESA-N 394.599 6.211 30 1 GKEF endogenous,in-man CC(=O)c1cc(OCCCC#N)ccc1OCc1ccc(Cl)c(Cl)c1 28220669 LJCFJHVECVSISY-UHFFFAOYSA-N 378.255 5.458 30 1 GKEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)c(C)n1-c1ccccc1 473154777 LRGQSRHKKJZJJT-YACCPEJUSA-N 387.508 5.328 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc2c1 587067751 NUTYFWLMAQPHCU-UHFFFAOYSA-N 394.261 5.568 30 1 GKEF Cc1cc(Br)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1F 587137867 PHJXZIFXRDREOM-UHFFFAOYSA-N 398.157 5.330 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)CC2=O 587463657 CCLQHLVFTXYJFI-VQIMIIECSA-N 389.373 5.005 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3cccc(C#N)c3)c1)CC2=O 587467107 CJHWODZLCLNFLG-XMMPIXPASA-N 383.447 5.590 30 1 GKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509784 XFHHWVWIUDYLTC-UZLBHIALSA-N 386.278 5.513 30 1 GKEF CCCCCCN[C@H](CC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905727 GDYLONFAQJANPQ-HSZRJFAPSA-N 383.963 6.369 30 1 GKEF CCOc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1CC2 1857635906 AUNGPWNYISQJGP-UHFFFAOYSA-N 395.289 6.091 30 1 GKEF CCCCCCCCn1cc(CNC[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(OC)cc21 1857746766 BKNVYNASIZRNMH-FKBYEOEOSA-N 396.619 6.536 30 1 GKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc(C(=O)C=Cc2ccccc2O)c1O 2356609762 MLRYCHSAJGGCTE-IBGZPJMESA-N 392.495 5.791 30 1 GKEF C[C@@H](NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 13676842 USDKSBHPFQRCGR-OVKKOYPGSA-N 394.474 5.787 30 1 GKEF in-vivo C(#Cc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)co1)c1ccccc1 586901596 NZLAQDAPWFJOQQ-UHFFFAOYSA-N 384.438 6.529 30 1 GKEF COc1cccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c(Cl)c2)c1 587052241 LNRFQBGNCJIUMA-UHFFFAOYSA-N 384.826 5.302 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(COc2cccc(C=O)c2)c1 587904156 CZYDUZBQDYIYMD-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(Cl)cc2)cc1 587905944 NPSFPGKUICLQSN-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF O=C(NC(=NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 1857602449 PXNXYPLVJKFDMM-UHFFFAOYSA-N 397.400 5.104 30 1 GKEF CC1=C(C(=O)CC(C)C)O[C@H](CC(=O)c2c(C)cccc2O)[C@@H]2[C@H](C)CC[C@@H]12 2356585340 MNVFRLHRNDUNBN-PMBVPFKGSA-N 384.516 5.224 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C 28108627 SNTKYYWYFQNDPP-CWMROXFSSA-N 398.499 5.013 30 1 GKEF CCCCCCCCCCCCCCC#CCOCc1ccc(C(=O)O)cc1 43397052 XWDJYCFLMAEAES-UHFFFAOYSA-N 386.576 6.996 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1C(F)(F)F 587914110 YJDZNOBMHUTNRL-UHFFFAOYSA-N 389.598 5.530 30 1 GKEF CCOC(=O)C[C@@]1(CC(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188517 KAVZVRMULRDDQX-ZCYQVOJMSA-N 390.527 5.004 30 1 GKEF CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCCC#N)c3[C@H](C1)C2 1772611547 DOLQGPQGSNIVMA-ZWKOTPCHSA-N 393.962 6.192 30 1 GKEF c1ccc2c(c1)CN(c1nc3ccccc3s1)/C2=N/c1nc2ccccc2s1 1857654073 XLNYLTXSTOQAMD-LKUDQCMESA-N 398.516 6.005 30 1 GKEF S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1cccc2ccccc12 1857766543 JJBAWTAVRNSXTB-KOEQRZSOSA-N 381.504 5.827 30 1 GKEF CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)CCCO 2356706862 WBZDTPSENKZGHB-RUZDIDTESA-N 394.599 6.211 30 1 GKEF C=CC[C@@H]1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493632 RLNRYNADPTVFSB-KRWDZBQOSA-N 377.484 5.988 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@]21C)CC[C@H](O)C4)C(C)C 14653864 KDPTUANESCCNQL-CVYJGINISA-N 380.616 6.611 30 1 GKEF biogenic O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1 73196510 VVYDALIBLLJTRJ-OVCLIPMQSA-N 392.911 6.045 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3)c2O)O1 95589615 CULJPUWLFNIKRJ-CUVMYHFPSA-N 392.470 6.338 30 1 GKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(F)c1F 587134875 PUGSZJJJHJGLJD-OWOJBTEDSA-N 380.650 5.360 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2c1 587643593 VILJRGNHQFNTOX-OAHLLOKOSA-N 381.520 5.668 30 1 GKEF COc1cccc(C2(c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)CCCC2)c1 587930799 KMSXRWDTAONEIS-UHFFFAOYSA-N 385.389 5.322 30 1 GKEF CCCC[C@@H]1C(=O)C(C)=C(C)[C@]1(O)CCCCCCCCCCC(=O)OC 2356377912 PLUNKSNKFNTCSV-NFBKMPQASA-N 380.569 5.517 30 1 GKEF CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C 2356432763 LQEYGBHACPWUTB-UFUSBZOISA-N 397.603 5.203 30 1 GKEF C[C@](O)(CSc1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801491 SCKKZFNCYSPGLW-SFHVURJKSA-N 376.403 5.058 30 1 GKEF N#CCCCC/C=C\C/C=C\CCCCCCCCCCc1ccc(C=O)[nH]1 49032436 ZAQUCOXNPKIVGV-VBFFHFTGSA-N 382.592 7.467 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)Nc2ccc(C(C)C)cc2)c1 72103386 DSUGXWXNYQKECK-UHFFFAOYSA-N 389.499 6.170 30 1 GKEF C/C(=N\OCCN(C)C)c1ccc(Nc2c3ccccc3nc3occc23)cc1 72108544 JNAWGCYITBYNNJ-WGOQTCKBSA-N 388.471 5.027 30 1 GKEF COc1cc(CCC(=O)/C=C/CCC[C@H](C)CCc2ccccc2)ccc1O 85630149 QFJREZDQWMREGB-MEJUDOHFSA-N 380.528 5.898 30 1 GKEF biogenic,in-vitro O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1 103296098 KEFVWLWIWRTFIP-FYJGNVAPSA-N 390.424 5.443 30 1 GKEF C=CCc1cccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586984515 GLEVLBSZACVOMP-FQEVSTJZSA-N 396.332 5.239 30 1 GKEF C=CCC[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417442 KOILMYHSHAHZSS-DYESRHJHSA-N 399.284 5.067 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)(c1ccccc1C)CC2=O 587470631 VCVLNEGEXBBGEJ-SANMLTNESA-N 397.474 5.434 30 1 GKEF CC(C)(C)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874814 HKNOOOCHOOKNLX-UHFFFAOYSA-N 388.338 5.196 30 1 GKEF C=C(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356307010 MEXFWGHHQDAONC-ILFYRDGGSA-N 384.648 7.165 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 34799951 PHZMRWDDEKCUTE-RTWAWAEBSA-N 398.584 5.468 30 1 GKEF COc1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@H]2C)cc1 299847294 BLSNMCDLGCDVNM-IPSPYGHBSA-N 397.522 5.582 30 1 GKEF C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCC 473096130 YXFWPNXJKYBKGF-FSYZPOMOSA-N 376.693 8.233 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)cc1 587883299 FJRHRCMMHCUHBQ-UHFFFAOYSA-N 394.301 5.371 30 1 GKEF Cc1ccccc1C(=O)Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1 1857760564 ABQYMATWICGGGZ-BUHFOSPRSA-N 381.435 5.020 30 1 GKEF C=C1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)CC[C@@H]1O 2356437727 DQZXJJBRXCUVKA-JDCSOACWSA-N 398.675 7.555 30 1 GKEF CC(C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 2356587459 LNXZHBIVLDLUIO-MWULTPTKSA-N 384.604 5.906 30 1 GKEF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C(=O)O)=CC[C@@H]12 2356656358 SQPAMJOSHZSSOT-IHYFNCKJSA-N 382.544 5.744 30 1 GKEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)OC 2356679047 DLKBIWZQBIBLDR-BDTKHYAHSA-N 378.553 5.308 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4nccs4)[C@@H]2CC[C@H]1C3 103144637 NVDPWPBWVJCNEV-WCVPNFJZSA-N 399.604 5.986 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)O[C@H](CC)[C@H](C)CCC 169622411 OBBJXIPPRKTDNK-DNQXCXABSA-N 382.673 8.616 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(F)cc3)C[C@@]21C 253975225 MIIXBLFYUHDLDE-FOYJLTTRSA-N 390.498 5.090 30 1 GKEF Cn1nc(-c2ccccc2)c2c(-c3ccccc3)c(C#N)c(-c3ccccc3)nc21 1772585535 SWXIPAFGVDTBHX-UHFFFAOYSA-N 386.458 5.841 30 1 GKEF Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c[nH]nc2c1 1857581605 JYBHWIJNMPVCGN-UHFFFAOYSA-N 394.478 5.592 30 1 GKEF CCN1C(=CC(/C=C2\Sc3ccccc3N2CC)=NC)Sc2ccccc21 1857616179 OFOMPYCCBXCYMC-JLZBFDBGSA-N 393.581 6.004 30 1 GKEF COc1ccc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc1 1857633018 MHJRXQKSDSNUKD-HBKJEHTGSA-N 383.285 5.678 30 1 GKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@H]1OCC(C)=CC 2356433053 VACIGXFHCWGMIF-MZRBMMLJSA-N 386.576 6.001 30 1 GKEF CC(C)/N=C(\N)c1ccc(-c2cc(-c3ccc(C(=N)NC(C)C)cc3)co2)cc1 1902847 PXHFLMJWHYPADA-UHFFFAOYSA-N 388.515 5.051 30 1 GKEF CCCCCCC[C@@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 14263222 SGCKZCSGHFPYCB-WIYYLYMNSA-N 387.564 6.164 30 1 GKEF C=CCO[C@@H](C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)C(C)C 14968743 UQGIWZOYDNHCSJ-XMMPIXPASA-N 377.528 6.177 30 1 GKEF CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3)c3c(c2O1)C=CC(C)(C)O3 15216658 NWYOEMWUFSHXQG-ZHACJKMWSA-N 388.463 5.657 30 1 GKEF CC(=O)Nc1ccc(/C=C/C(=O)c2c(O)cccc2OCC2CCCCC2)cc1 28640051 AUQURHBOSXCCLV-NTCAYCPXSA-N 393.483 5.206 30 1 GKEF Cc1ccccc1S[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 95593748 SMPAEWZVRFFXLG-DEOSSOPVSA-N 386.472 5.720 30 1 GKEF CSc1ccc([C@@H]2C3=C(CCCC3=O)N(c3ccccc3)C(=N)[C@@H]2C#N)cc1 169691144 CLLVPPKZXCXDTI-NQIIRXRSSA-N 387.508 5.136 30 1 GKEF CCCCCCCCCCCCOCC(=O)c1nc(CC(=O)OCC)cs1 217497822 YNIRPXYZGQNVRA-UHFFFAOYSA-N 397.581 5.369 30 1 GKEF C=CCOc1cccc(O)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992601 QGXAGYICIJAAFT-UHFFFAOYSA-N 395.414 5.089 30 1 GKEF CC(C)(C)Oc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(N)cc1F 587135995 JNQBGGYHHCPHLV-UHFFFAOYSA-N 392.356 5.019 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3F)[nH]c12 587144565 LEJFCZIAPPNWET-UHFFFAOYSA-N 386.426 5.771 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)Nc1ccc(C(=O)OCC)cc1 43706457 QUUSKOLHAXZSPX-JOCHJYFZSA-N 389.624 7.755 30 1 GKEF O=C(/C=C/c1c[nH]c2ccc(Cl)cc12)c1ccc(/C=C/c2ccccc2)cc1 73198789 IRKUMOINUAHLJM-SIKOUFMJSA-N 383.878 6.888 30 1 GKEF CCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1 103242490 CHZPPTXHWFINSY-UHFFFAOYSA-N 377.572 6.088 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 195330944 SIQHAUVZUFAKLA-RSUVLSHYSA-N 389.326 5.872 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1 587916612 OGRGQPLRKZWBQW-UHFFFAOYSA-N 397.789 5.588 30 1 GKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccccc4)cs3)ccc21 1857617612 QIWGPFNXSYOSAE-ZVHZXABRSA-N 382.492 5.901 30 1 GKEF CCCCCCCCCCC=CC=CC(=O)C=C(O)C(=O)C(O)=CC(=O)CC 2356485861 VSUGZDDLYRRKMV-UHFFFAOYSA-N 390.520 5.631 30 1 GKEF CCCCCCCCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@H]1O 2356496418 IYVZSZAMCRNRDJ-LADGPHEKSA-N 396.612 6.455 30 1 GKEF C=C1C=C[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)O[C@@H]2C=C(C)C(=O)C[C@@H]12 2356558790 MCJGRVQJFUAGKS-OHCILXCLSA-N 384.560 5.005 30 1 GKEF CCCCOC(=O)C(C)=C1CCC(C)=CCC[C@]2(C)O[C@@H]2CCC(C)=CC1=O 2356606812 FNCMDYBFTFMYRR-VWNXMTODSA-N 388.548 5.620 30 1 GKEF Cc1nn(C(C)(C)C)c(C)c1/C=N\OC(=O)Nc1ccc(Cl)c(Cl)c1 12339958 FUPRLICYSOIIGG-UKWGHVSLSA-N 383.279 5.144 30 1 GKEF Cc1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N\C(C)C)cc3)sc2c1 28473441 USONQMBGXIYABW-UHFFFAOYSA-N 385.920 5.229 30 1 GKEF Cc1ccc2cccc(Oc3cc(/C(=N/O)N4[C@@H](C)CCC[C@H]4C)ccn3)c2n1 72184366 HDINCMQQPPIDDJ-LVXQXDEOSA-N 390.487 5.129 30 1 GKEF CC1=C[C@@H](c2c(O)cc(O)c(C(=O)/C=C/c3ccccc3)c2O)[C@H](C(C)C)CC1 85997181 AFJBDWHCOLAFQN-GMIBQGTOSA-N 392.495 5.795 30 1 GKEF CCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O 149900065 YTZXNGWTKVXFTM-IAIWUFAZSA-N 390.608 6.662 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3ccc(C)cc3)c2O)O1 169337376 FPFNTHABKCYWRX-HEAKDJBOSA-N 388.507 6.507 30 1 GKEF CCCCCCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587439615 BUFVHMGZWUXRFC-BWKNWUBXSA-N 394.511 5.923 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(/C=C\C(=O)O)o2)cc1 587906445 GFYSDSAPJAULSS-RAXLEYEMSA-N 378.811 5.106 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(OC)OC)cc1C(F)(F)F 587913693 CMLKMLPFGFCUNX-UHFFFAOYSA-N 384.781 5.059 30 1 GKEF COc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 1857559482 VFKOPMCJZGBNHU-WMSJFFJKSA-N 398.893 6.818 30 1 GKEF C=C1CC[C@@H](OC=O)C(C)(C)[C@@H]1CCC(C)=CCCC=C(C)CCC=C(C)C 2356330835 BVBDSKMFBNDVTM-JWQCQUIFSA-N 386.620 7.720 30 1 GKEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(N=Nc1ccccc1)=NNc1ccccc1 2356828052 IRSWEVIKRZNTFN-GBXCKJPGSA-N 386.499 6.148 30 1 GKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3C)ccc21 64539007 NZQMPLDBGMZRGC-UHFFFAOYSA-N 376.544 6.005 30 1 GKEF N#CC(CCN1CC=C(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 95558612 IFQNYCVYXFNQND-UHFFFAOYSA-N 378.519 5.676 30 1 GKEF CCCC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO 95603191 NIEOFUBUXXGBTR-RLCMYXLNSA-N 384.560 5.032 30 1 GKEF C=C(CCC(=C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153354238 ILSRTYJUMGWZAT-RWPYVKSISA-N 396.659 7.475 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@]1(O)CCCC(=O)C1 220164745 CAYRRMWKDGCTKN-VWLOTQADSA-N 380.657 7.902 30 1 GKEF CCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)O 238769925 NCYLXHWDHMPCHF-SEYXRHQNSA-N 394.684 9.229 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473121840 HJZGRKHEQMBYGH-WZYRSQIMSA-N 396.612 6.082 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OCCCC 587398816 FJVBXBMSPVBMOC-NRFANRHFSA-N 395.499 5.200 30 1 GKEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)c2ccsc2CCN1Cc1ccco1 962706217 LOKFBWSPVCFBGW-QFIPXVFZSA-N 391.471 5.177 30 1 GKEF Cc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C#N)c4)cc23)cc1 40875278 ZCSCPTYNXHGLIW-UHFFFAOYSA-N 394.438 5.198 30 1 GKEF Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)/C=C/c1ccccc1 64513475 XQCOOYLLPXXTRX-JXMROGBWSA-N 389.307 6.398 30 1 GKEF C=C1CC[C@@H]2C[C@@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C=C2C 169293333 GSGDDCHLPXMRAC-RRVSTVFOSA-N 382.500 5.372 30 1 GKEF CCCCCCCCOc1cc2nc([C@H]3CCOC3)[nH]c2cc1Br 586912038 OVGGYDPEDZFZTC-AWEZNQCLSA-N 395.341 5.569 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1 587902429 ULNSLZDXNZJLIM-UHFFFAOYSA-N 379.799 5.449 30 1 GKEF CCCOc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)c1 963183350 BIEUSFQSXHBGRR-AOYPEHQESA-N 398.506 5.393 30 1 GKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](C)C3)c2O)c1 1857748109 APZPMQGGVLEISK-SFHVURJKSA-N 377.528 5.454 30 1 GKEF O=[N+]([O-])c1ccc(N/N=C2/CC3=C2CCCCCCCCCC3)c([N+](=O)[O-])c1 5823040 SSLOTPWGPBXIFX-QOCHGBHMSA-N 386.452 5.886 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O 15120692 ZQNDIDYSUDPHEU-DDSGDGAWSA-N 392.495 5.935 30 1 GKEF Clc1cccc(Cl)c1CON=C1CCN(CCCc2ccccc2)CC1 28971387 ZZLQXIOXUISDRP-UHFFFAOYSA-N 391.342 5.595 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COP(=O)(O)O)O1 43504154 PNJLFRLVISRYPF-PMACEKPBSA-N 392.517 6.125 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](C/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H](C)C1=O 238789409 LJTSIMVOOOLKOL-HJFKYRFVSA-N 390.564 5.496 30 1 GKEF O=C1N/C(=N/c2csc(-c3ccc(Cl)cc3)c2)S/C1=C\c1ccccn1 299865753 ULJQBYUEMFPKNC-MFOYZWKCSA-N 397.912 5.355 30 1 GKEF CC(C)Oc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587089929 FZKPQAZNRMOLPO-UHFFFAOYSA-N 394.237 5.275 30 1 GKEF C#Cc1ccc2c(c1)C1=C(C2=O)[C@@H](c2cccc(O)c2)Sc2ccccc2N1 1857595892 LMPGRCDOCZUJTB-XMMPIXPASA-N 381.456 5.240 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@@H]23 2356468462 CTIJTPTTYGXFDU-OVWQJMNTSA-N 388.551 6.027 30 1 GKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 39097984 ZWEXVQDUHJEWRS-QCGOMIHKSA-N 382.466 5.656 30 1 GKEF C[C@@H]1CCCN1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72142577 RZLABNXJYYRAGF-OIKHPULZSA-N 387.439 5.393 30 1 GKEF CCCCCCCCCCNc1cc(-c2ccccc2)nn1-c1ccccc1 145788739 CJKKEVCKJUHCKP-UHFFFAOYSA-N 375.560 7.092 30 1 GKEF Cc1cc2c(c(O)c1Br)C(=O)C(O)=C[C@]1(C)CC[C@H](C(C)C)[C@H]21 238775165 MTAWEQKZHLXZHO-VWCVUJCZSA-N 379.294 5.257 30 1 GKEF C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@]24CC[C@]2(C)C(C(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@@H]13 255214468 HALJBSNTDPUVQJ-AFDLWWQSSA-N 395.587 5.312 30 1 GKEF N#Cc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1C(F)(F)F 586898709 LRIXDIWERFAFSW-UHFFFAOYSA-N 379.341 5.493 30 1 GKEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630213 VTSYCFKYUCIJMZ-UHFFFAOYSA-N 379.634 5.452 30 1 GKEF CC[C@H](C)c1ccc2[nH]c([C@H](C#N)c3ccccc3C)c(Cc3ccccc3)c2c1 587642374 NDZDRRHVZDPENC-AFMDSPMNSA-N 392.546 7.236 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)OC(C)(C)C)c1 587902473 WFUFSTWCJHQPKU-UHFFFAOYSA-N 377.267 5.357 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c(C)c(C(=O)O)oc12 587911252 BHGSESLXWNBSAB-UHFFFAOYSA-N 375.207 5.155 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 1857570516 CLKVUYDHWSHNGQ-MWZJSTOFSA-N 394.580 6.207 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NNc1nc(-c3ccc(Cl)cc3Cl)cs1)C2 1857615445 IMYGPKQJVIPQBL-BETUJISGSA-N 381.332 5.141 30 1 GKEF COc1ccccc1/C=C/C(=O)c1cccc(C(=O)/C=C/c2ccccc2OC)c1 1857768110 QDCJAQDMQKEGPR-YXLFCKQPSA-N 398.458 5.496 30 1 GKEF CCCCCCCCC[C@H](CC(=O)CCc1ccc(C)c(OC)c1)OC(C)=O 2356285765 KRNPXTSKQYTSGR-HSZRJFAPSA-N 390.564 5.968 30 1 GKEF C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCCC1 2356603541 KRIRFDNYHWJQPT-PUGGCYMXSA-N 396.659 7.837 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC1CCCCC1 26404328 QLJSQRVXMOGBQC-FVWUMSJSSA-N 397.603 5.441 30 1 GKEF C[C@H](Nc1cc2c(NC3CCCCCC3)c(C#N)cnc2cn1)c1ccccc1 28827304 RBGPXYQNSIGOMC-KRWDZBQOSA-N 385.515 5.809 30 1 GKEF COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccccc1C(=O)O 35273370 AHRNMDIMQFPCJX-MDZDMXLPSA-N 394.448 5.027 30 1 GKEF COc1ccc([C@@]23Cc4c(ccc5ccccc45)[C@@H](O2)C2=C(CCCC2=O)O3)cc1 66156978 QMHQTDFNLXXCTK-CLJLJLNGSA-N 398.458 5.353 30 1 GKEF CCCCCCCCCCCCCCC/C=C/C=C\C(=O)N1CCCCC1 85663581 TTZBCLRAHANIFC-LFJSVAKUSA-N 375.641 7.593 30 1 GKEF endogenous,in-man C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(CC(=O)O)c2)o1 96272569 BJZUMYBRINZIFY-YDZHTSKRSA-N 391.452 5.020 30 1 GKEF CCCCCCCCCCCCC/C(Nc1ccccc1)=C1\C(=O)CNC1=O 169310885 BOUKUJQHUAVEGG-LNVKXUELSA-N 384.564 5.753 30 1 GKEF CC(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255264519 SHSAFIPNUWHJMB-LJJDTULWSA-N 384.604 6.386 30 1 GKEF C[C@@H](CCC=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356643601 YJDGUMINSRNRRX-IRIJOCFFSA-N 398.631 6.610 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356676980 AJRNPFZYKICTEM-HDXQWVEISA-N 378.600 7.213 30 1 GKEF O=C(O)c1cccc(NN=C(c2ccccc2)c2ccc(Br)cc2)c1 2356811418 BOIDCTMYMRBSBG-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=N/O 28760111 QCRLJEOZNWLKTR-CNEGJVSQSA-N 399.663 9.099 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 36079858 AZZJGTYCBVZOKN-DEOSSOPVSA-N 384.669 6.433 30 1 GKEF Cc1ccccc1[C@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73351319 JFTYTXDHSWHVLA-NRFANRHFSA-N 399.881 5.062 30 1 GKEF CCCC[C@@]1(Cc2ccccc2)CC(=O)C([C@@H](CC)c2ccccc2)=C(O)O1 100785358 ZHXRIUAIPNJSJD-SQJMNOBHSA-N 378.512 6.111 30 1 GKEF CCOc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)cc1 102223212 ZYRWXNPMRLBCAX-UHFFFAOYSA-N 382.456 5.025 30 1 GKEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc12 587063828 YVZHGJQPOHJQIO-UHFFFAOYSA-N 395.249 5.382 30 1 GKEF COc1ccc(C(=O)Cc2ccccc2)c(C#Cc2cc(Cl)ccc2OC)c1 587901813 UTBGBUOIQMXURL-UHFFFAOYSA-N 390.866 5.182 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnn(-c2c(Cl)cccc2Cl)c1 587909700 YZBKRYRCTVXUDT-UHFFFAOYSA-N 377.658 5.241 30 1 GKEF CCCCCCCCCCCCCCCCCC1=CC(=O)C(O)=C(O)C1=O 2356508731 OQACHSQOSJXQFV-UHFFFAOYSA-N 378.553 6.654 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCC 157814118 AXIUITXPKVUQFF-HHHXNRCGSA-N 396.744 9.750 30 1 GKEF C=CC[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 195472589 MMJYTAHUSUQDFW-WJGLBBAVSA-N 394.631 5.416 30 1 GKEF O=C(/C=C/c1ccccc1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 473088727 JUJSUTKXJQQUCG-FMIVXFBMSA-N 384.866 6.528 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(Cl)cc1Br 587900012 GHLQUJGTBZATRI-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF CCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1 1911583651 AJWDKHURLUCEGE-KEPYPPMKSA-N 394.467 5.230 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@]1(C)CC[C@]13C[C@@]14CC[C@H](N(C)C)C(C)(C)[C@@H]4CC[C@@]23C 2356648413 ZJCQKCYHGHOOCN-RUEYCUKBSA-N 397.647 6.255 30 1 GKEF COC/C(=C/c1cc(OCc2ccsc2)ccc1C#N)c1ccccc1C 26651714 SIFAQKYLCSQICZ-NHDPSOOVSA-N 375.493 5.694 30 1 GKEF CCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 43285078 AWLKTVZPWZTHCN-JZJYNLBNSA-N 379.548 6.901 30 1 GKEF C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1 95574620 ORLSJKGKUHETDK-UHFFFAOYSA-N 399.922 5.132 30 1 GKEF in-vitro CNc1c(F)cccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587135806 OSIUKHVHCGZDAE-UHFFFAOYSA-N 377.263 5.448 30 1 GKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1 587230961 PRJHUFKFCWEGKC-UHFFFAOYSA-N 375.435 5.262 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccc(-c3ccccc3)c2)cc1 587906889 YARMDBXHFWKPDM-UHFFFAOYSA-N 394.901 7.082 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc2c(ncn2C2CCCCC2)c1C 587910341 WIOMSKHSGMLBIH-UHFFFAOYSA-N 379.891 5.307 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c2nc(S)sc2c1 587914341 BGZYYEZHOUUTPU-UHFFFAOYSA-N 399.846 5.666 30 1 GKEF COC(=O)c1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cs1 587919264 WSWZMROQJGSSTF-UHFFFAOYSA-N 382.868 5.264 30 1 GKEF N#Cc1cccc([C@]2(C3CC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963203043 JPJNIJZZUPDKGE-KAYWLYCHSA-N 389.502 5.335 30 1 GKEF COc1cc(NCc2ccc(C#N)cc2)ccc1C(=O)[C@@H](C)c1ccccc1F 1857759646 DXTLYFHTIAJXLP-INIZCTEOSA-N 388.442 5.304 30 1 GKEF CCCCCCCCCCCCCCCCCC/C=C\CCCCCC(=O)O 70454670 INTMXOMSWZOUOA-VXPUYCOJSA-N 394.684 9.229 30 1 GKEF CCCCCCC[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc(O)ccc2O[C@H]31 85866924 HMYFEOLEQRJCEM-VWQFJMCTSA-N 380.484 5.666 30 1 GKEF biogenic C=C(CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255271348 UGOZEFNSEBBVGY-JWFIUXRNSA-N 392.627 7.603 30 1 GKEF Fc1c(F)c(F)c2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2c1F 587111672 GWFJOTTXRNRNJQ-UHFFFAOYSA-N 385.242 5.353 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c(O)cc(C(F)(F)F)nc12 587914540 IWKBKZKTLQPCCA-UHFFFAOYSA-N 377.749 5.021 30 1 GKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccccc1)N2C 653724578 BSXKOKTVXBSLTC-QHCPKHFHSA-N 395.547 5.326 30 1 GKEF C#CCCCCCCCC[C@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 685935588 UXKZOPYFVROQDL-BHIFYINESA-N 380.569 5.281 30 1 GKEF biogenic,in-vitro CC(C)[C@@]1(CB2OC(C)(C)C(C)(C)O2)NCCc2cccc(-c3ccccc3)c21 962663295 GDYRRGGSWAVEMH-RUZDIDTESA-N 391.364 5.443 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccccc2N2CCCCC2)c(OC)cc1O 1857599540 UCEAYEMPBDXKSK-OUKQBFOZSA-N 377.484 5.016 30 1 GKEF [N-]=[N+]=Nc1ccc(OCCCN[C@@H]2CCC[C@@H]2CCCCCCC(=O)O)cc1 28009817 XPBMTPLITRWNLD-FXAWDEMLSA-N 388.512 5.581 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCCCCC(=O)O)c2ccccc2)=C(C)C1=O 38153654 QTSQXCSCXLMZAY-HXUWFJFHSA-N 382.500 5.390 30 1 GKEF O=C(CCCCC[C@@H](c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12)NO 43069993 YRBZDDSKSDEOKC-GOSISDBHSA-N 375.472 5.237 30 1 GKEF CCCCCCC[P@@](=O)(OCC)OCc1ccccc1Oc1ccccc1 43562135 SSRNEPILDIWWSK-HHHXNRCGSA-N 390.460 7.196 30 1 GKEF CCCCCCCCCCCCCCCc1c([N+](=O)[O-])ccc(O)c1C(=O)O 44018536 RWQXGIZQYHALKX-UHFFFAOYSA-N 393.524 6.632 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCC 86040179 SXAOJJRLCHVAGW-XMMPIXPASA-N 382.673 8.148 30 1 GKEF endogenous,in-man COC(=O)C[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@H](O)C=CC1=O 238763147 VSZJVKPJGPRJFZ-ZZZZYTDWSA-N 388.548 5.235 30 1 GKEF C/C(=N\N=C1\S[C@H](C)C(=O)N1c1ccccc1)c1ccc(Cl)c(Cl)c1 473153049 XPNRXUGPRGADDX-MVULKFTDSA-N 392.311 5.242 30 1 GKEF C=C1CC([C@@]2(CCCOC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587345853 HFZVLWYRJHOPAY-LADGPHEKSA-N 396.458 5.022 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1c(F)cccc1Cl)CC2=O 587465048 FRFQJEGNWDHCFN-SPLOXXLWSA-N 387.838 5.168 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1c(C)cccc1C 587901770 RNPOIYURFBEFQP-UHFFFAOYSA-N 389.882 5.618 30 1 GKEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(OCC#N)c2)n1 653663042 DDZLIOPAKILTES-OAQYLSRUSA-N 384.483 5.152 30 1 GKEF COc1cc2c(cc1OC)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)N(C)[C@H](C)C2 962642595 WASQGRKNNPIQJO-WGDIFIGCSA-N 398.506 5.208 30 1 GKEF C[C@@]1(c2ccccc2N=[N+]=[N-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194138 SORSZYRJWZODPY-ZEQRLZLVSA-N 379.467 6.015 30 1 GKEF C[C@@H](CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857572295 FQMFTDHNMQFEHE-NSHDSACASA-N 382.382 5.083 30 1 GKEF COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3[nH]c(=N)ccc3c1)C2=O 1857766808 JRVMVHDNABIRIF-MOSHPQCFSA-N 392.458 5.145 30 1 GKEF C[C@@H]1CCCC[C@@H]1/N=C(\O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 4660546 IBIWVFBNPXKCBV-QAPCUYQASA-N 379.460 5.172 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/C/C=C(\C)[C@@H](C)c1c(O)c2ccc(O)cc2oc1=O 15219211 PTNBQZMCTYXNSQ-BOLNNJBYSA-N 396.483 5.516 30 1 GKEF in-vitro CCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 85659352 KWOWNYUWWHKUCK-RUZDIDTESA-N 394.684 8.904 30 1 GKEF biogenic CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 103543212 PUPWTNNFMLXZFA-HBFAPYFHSA-N 381.516 5.864 30 1 GKEF N#Cc1ccc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2c1 587010476 BFWRXPVITCRYEU-UHFFFAOYSA-N 387.489 6.202 30 1 GKEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12 587051076 ONDLIXHUQSUKCZ-UHFFFAOYSA-N 389.629 5.717 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@]1(C)CCC(=O)C=C1CC4)-c1ccccc1C2=O 587100292 FNOZEAXMKBGKHP-AREMUKBSSA-N 379.459 5.248 30 1 GKEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587114887 YLLZBXYKOXVDIH-SNVBAGLBSA-N 397.322 5.818 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C#N)cc1)CC2=O 587466586 AKDIDDCKLXVLLK-VWLOTQADSA-N 383.447 5.125 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2ccc(Cl)cn12 587914659 KRNQPDLWTMCVBU-UHFFFAOYSA-N 385.172 5.068 30 1 GKEF CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1[C@@H](C)CCC 653792870 HGGGSWYRMBTKSO-NFYUAWKESA-N 380.536 5.654 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCCCC#N)c1ccc(Cl)nc1 963228141 KUBHQFFMOUGJMS-FDDCHVKYSA-N 381.951 5.719 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2(CCC1CCCC1)[C@@H](N)C=O 2356360384 FBMLSTIGUMNEJF-ZAUVCPJUSA-N 383.620 5.898 30 1 GKEF C[C@@H](C=CCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356800042 PPTZQYHPGFMZNH-ZJHFJWEFSA-N 398.631 6.488 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@@H](C)C(=O)c1nc2cccnc2o1 34803380 XQOJMGIYYNNYFD-KUFMOJEASA-N 398.591 7.689 30 1 GKEF CCCCCCCCCCCCCCO[P@](=O)(O)COCC[N+](C)(C)C 43382133 JXTMZGSXMNRRLC-UHFFFAOYSA-O 394.557 5.570 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)NCCC 49695537 HJFRMCVRAXAGLS-QXMHVHEDSA-N 388.662 5.858 30 1 GKEF COc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1 64553371 SZDIDFVSPVLHJP-PXLXIMEGSA-N 394.923 6.673 30 1 GKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)OC)cc21 72105937 CRWYRFRHYWAFHV-KRWDZBQOSA-N 399.962 7.085 30 1 GKEF CCCCCCCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O 219767451 WPZKNTSQGIBYFC-UHFFFAOYSA-N 393.512 5.239 30 1 GKEF CCCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21 299823815 APPLIGFLDQYASV-UHFFFAOYSA-N 383.544 5.108 30 1 GKEF CCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445444 JYRGGGARUHOROE-BWKNWUBXSA-N 378.512 6.089 30 1 GKEF C=C(CC[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356407612 GFCBDAAFZPWBSM-NOYCSSFESA-N 398.675 7.555 30 1 GKEF COc1ccc(Br)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 61921136 OQJVYIUCMFCNEB-CYBMUJFWSA-N 375.237 5.127 30 3 GKEF CCCC/C=C\CCCCCCCCCCCCC[C@]1(O)C[C@@H](O)C=CC1=O 13335583 DGMCGCCDEKLQFP-DHBBSCPNSA-N 392.624 6.425 30 1 GKEF CCCCCCCC/C=C\CCCCC/C=C/C(=O)C[C@H](O)COC(C)=O 14163722 RCVPNKIEBGIOFR-ONYHJOIKSA-N 380.569 5.683 30 1 GKEF endogenous,in-man CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@H]2c1ccccc1Cl 34240263 IJKRVKMKPYFSKQ-JOCHJYFZSA-N 387.910 6.694 30 1 GKEF CS/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1 40877634 RDLXQWSXSUYJPA-UHFFFAOYSA-N 375.497 5.183 30 1 GKEF O=C(/C=C/c1ccccc1)[C@H](CCc1ccccc1)C(=O)CCc1ccccc1 70455137 AWGSTXSDMXZTDP-AOVJHHBVSA-N 382.503 5.720 30 1 GKEF biogenic,in-vitro CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)CCCC1=O 85892163 XYFWIFHCNSMBHM-MDZDMXLPSA-N 376.581 7.158 30 1 GKEF Fc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2 96915063 GALUOJGAEOYBIS-FSJBWODESA-N 378.497 6.403 30 1 GKEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1 101258001 YILQAVVQOZRPNH-HCOAMCQISA-N 384.306 5.506 30 1 GKEF C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(C)(C)O 169317021 DEBFVLKHIKOBPN-QFNXGBIASA-N 386.620 6.344 30 1 GKEF Cc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F 587109847 KKEPLHQIBXKFHP-UHFFFAOYSA-N 376.275 5.639 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1/C=C\C(C)=O 587915012 QFLWWKPRCBCVRI-POHAHGRESA-N 394.776 5.249 30 1 GKEF C#CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(Br)cc1 1857632200 PUGOCHVHTFDGDE-OUKQBFOZSA-N 391.264 5.510 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC=C[C@H]1CC(=O)O[C@H]1O 2356559114 XTEVJRPFNKUSAA-LLGHXGDHSA-N 386.576 5.949 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@H]2N1C 2356838648 MBVLRVYSMBKXHE-TZRRMPRUSA-N 377.657 7.300 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 34265023 HKFPJBYYBSZFCI-CMEURUHUSA-N 399.575 5.269 30 1 GKEF biogenic CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1 36088249 IOHRVXCBCFUKHA-UHFFFAOYSA-N 396.531 6.195 30 1 GKEF N#Cc1cc(SNc2ncns2)ccc1Oc1ccc(F)cc1C1CC1 95582063 GSIVZBSDLMRXJA-UHFFFAOYSA-N 384.461 5.338 30 1 GKEF CCCCCCCC[C@H]1C(CCC)=NO[C@H]1CCCCCCCC(=O)OC 103250955 VERZSNQCDLNFBK-UNMCSNQZSA-N 381.601 6.812 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255262477 RJJJGGWJMPYXMY-QRQATKAJSA-N 394.643 7.683 30 1 GKEF C#Cc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1Cc1ccccc1 587364927 GMULLDTZTCHHGC-UHFFFAOYSA-N 389.454 6.229 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C=O)CC(C)(C)C3)c1 587367874 ZFMJVSPKFJDQLL-MRXNPFEDSA-N 385.463 5.912 30 1 GKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2cccc(N=Nc3ccccc3)c2)C1 1857749539 BVNYRUFTEDYTMK-HXUWFJFHSA-N 375.472 5.030 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@]4C[C@@]43CCC6)[C@@]25CC1 2356368394 OJASILCZCPAUQJ-QSTBKFHKSA-N 399.622 6.404 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 2356488002 VFFCJVAKVAWFMA-UPCLLVRISA-N 396.483 5.405 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@H](OC)CC1=COC(C)=O 2356610587 PXOFARYWBBMFBJ-WKHGPKRUSA-N 376.537 5.384 30 1 GKEF CC=C(C)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 2356614317 PTUVROGNDVHDLC-BPNDNJKESA-N 386.576 5.678 30 1 GKEF C=C(CCC(=C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356629535 ILSRTYJUMGWZAT-JUVLEEINSA-N 396.659 7.475 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 2356689494 LEVNBGHUACPQRB-SCKBRQAXSA-N 398.631 6.296 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@H](C)C(C)C 15956244 MECHNRXZTMCUDQ-UMBDFISSSA-N 396.659 7.641 30 1 GKEF C[C@@](O)(CSc1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801484 SFYWJHSYXHRAAC-GOSISDBHSA-N 394.393 5.197 30 1 GKEF CCCCCCCCCCCCC[C@@H]1CCCCN1CCCP(=O)(O)O 36178457 UBEBIMAOSJLCDX-OAQYLSRUSA-N 389.561 6.110 30 1 GKEF N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(COCc2ccncc2)c1 73160731 CTECESZRWJJUTN-UHFFFAOYSA-N 385.250 5.769 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C/C(C)=C\Cc1oc(=O)c(C)c(OC)c1C 83924278 FDDUXCZCGGJQHT-NMODEZAESA-N 390.523 6.061 30 1 GKEF in-vitro CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O 101200493 KAMDIIIPENAEEL-OAQYLSRUSA-N 394.511 5.569 30 1 GKEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1 103180735 GNTXFKSDHCJHQE-UMEHKHTKSA-N 381.863 5.215 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2c1cncc(F)c1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C 142290188 FKVIPDWEMASMFT-NEIMMDAUSA-N 377.503 5.602 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@]43C)[C@H]1CCC2=O 253683693 CLKVUYDHWSHNGQ-PDICYQEDSA-N 394.580 6.207 30 1 GKEF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587088890 UKXQMOMNUASAAJ-MRVPVSSYSA-N 399.285 5.350 30 1 GKEF Fc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1Cl 587094828 IUZNZJSWJSYCRE-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccncc3)c(C(F)(F)F)[nH]c2c1 587626378 TVTKKFFNESXFGG-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1OC 587901262 XJKDCLFWMZOAPE-UHFFFAOYSA-N 399.918 5.016 30 1 GKEF N#Cc1cc(Br)c2[nH]c(Cc3ccccc3-c3ccccc3)nc2c1 587958889 LHLZAPGDRDUZCF-UHFFFAOYSA-N 388.268 5.455 30 1 GKEF C=C(C)[C@@H]1CC=C(C)[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962644957 RPPUADHRCGUKCW-DFZDUAMZSA-N 384.567 5.561 30 1 GKEF Cc1c(C(=O)/C=C/c2cccc(Cl)c2)cc2cccn2c1C(=O)c1ccccc1 1857649390 LCWLKSRWPXELQW-OUKQBFOZSA-N 399.877 6.028 30 1 GKEF CCCCCCCC[S@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1 43910334 NVGVTYCODIVMOY-MUUNZHRXSA-N 392.568 6.279 30 1 GKEF O=C(/C=C/c1ccccc1O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 103177127 AUFLPYOEUFLOGV-SDNWHVSQSA-N 383.403 5.138 30 1 GKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O 138591861 OAMLACAIJYAFPW-UHFFFAOYSA-N 382.541 6.116 30 1 GKEF Cc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587332148 CGYKDIADGROSRW-VWNXMTODSA-N 387.410 5.008 30 1 GKEF CCCCCC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820470 PNKRZIFWCGUJSU-UGPZIUPHSA-N 380.345 6.246 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](O)c2ccc(Cl)cc2)cc1 587906025 PHJWDTPHOYKGPL-JOCHJYFZSA-N 397.301 5.678 30 1 GKEF CCC[C@]1(c2c(C)n[nH]c2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963205453 OQHGLHCFEXMUBX-UKILVPOCSA-N 384.527 5.193 30 1 GKEF CCCCCCCCCCC[C@@H](O)C[C@H](O)C=CCCCCCCCC(=O)O 2356671472 AKVZFALHMAASOY-DHIUTWEWSA-N 398.628 6.391 30 1 GKEF C(=N/Cc1ccccc1)\N1c2ccccc2-n2cccc2[C@H]1CCc1ccccc1 206053838 ZDZQGMUDCMZDAO-MMCYXAQXSA-N 391.518 6.200 30 3 GKEF C=CC(C)(C)c1cc(O)c2oc3c(O)c(CC=C(C)C)ccc3c(=O)c2c1O 15252032 FZTFEAPNRISKDD-UHFFFAOYSA-N 380.440 5.035 30 1 GKEF biogenic C/C=C(\C)S[C@@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40379065 JTQHFOMXIUSTKG-FZVHGAAGSA-N 386.513 5.391 30 1 GKEF CCCCCCCCCCC1=C(Br)/C(=C/Br)OC1=O 64516222 OEQPLQFRAMEXEF-QBFSEMIESA-N 394.147 5.959 30 1 GKEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccc(Oc3cc(Cl)ccc3Cl)nc2)C1 72103273 LRRMHUIWYJVZHK-ZEJIGAFSSA-N 394.302 5.294 30 1 GKEF N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1 95561283 RQKNXSZWUIQSEC-NHDPSOOVSA-N 386.838 5.283 30 1 GKEF CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/[C@@]12O[C@@]1(C)C[C@H](O)CC2(C)C 104365388 JQVNCYNADFKYNN-UIPMFPBQSA-N 384.560 5.195 30 1 GKEF in-man C=CCN(C)c1nc(NCCCCCCCC)nc(Oc2ccc(OC)cc2)n1 104930180 HBEYEKRHLJMYGA-UHFFFAOYSA-N 399.539 5.067 30 1 GKEF CCCCCCCCCCCC[C@@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447075 KWGZQFWAINCQAT-RQNQAMLKSA-N 398.587 6.902 30 1 GKEF CCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821385 UOEQLXYJUXTFFY-YJBOKZPZSA-N 384.377 6.694 30 1 GKEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1 1857583988 AOSBEYCPEFMUBH-FMIVXFBMSA-N 382.872 5.253 30 1 GKEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2C(COC(C)=O)(COC(C)=O)CCC[C@]12C 2356413106 NNZADRCNRUCYEK-DNVJHFABSA-N 388.548 5.394 30 1 GKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)O)C1 2356549906 LSRRJJVKMGJGJA-SDHSZQHLSA-N 384.604 7.433 30 1 GKEF CC/C(=N/N=C(/S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1 13136245 NNPZJJMJXISPLB-KQWNVCNZSA-N 377.460 5.417 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCC2 28822632 RIUIINZHASNDFH-UZYVYHOESA-N 390.643 5.810 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1C 36349505 HHTHVKGVKWQMDK-VAWYXSNFSA-N 385.636 8.279 30 1 GKEF N#Cc1c(-c2c[nH]c3ccccc23)cc(-c2ccc(Br)cc2)nc1N 39032227 WJJHKQGPPLYOFD-UHFFFAOYSA-N 389.256 5.113 30 1 GKEF CC(=O)C1=C(C)Nc2cc(Cl)ccc2S[C@@H]1c1ccc(Cl)cc1Cl 43060893 OUIVFISFLXIBIU-GOSISDBHSA-N 398.742 6.769 30 1 GKEF C=CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 84689330 HTVVQUNZLYXQBA-UHFFFAOYSA-N 393.498 5.961 30 1 GKEF CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cncnc3)ccc21 96258402 VAOWXFUTILSXBR-UHFFFAOYSA-N 392.591 6.301 30 1 GKEF COc1ccc(NC2=C(Cl)C(=O)c3cc(CCCC(C)C)ccc3C2=O)cc1 103137988 JCDZBDQVNWPSRQ-UHFFFAOYSA-N 397.902 5.615 30 1 GKEF CCCCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 103245279 WEQNMHLMURVFKU-YZSQISJMSA-N 399.608 5.619 30 1 GKEF COc1ccc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1 587149136 PXRNUWWDEUZFEU-UHFFFAOYSA-N 392.274 5.339 30 1 GKEF COC1=C(O)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)C1=O 2356493605 ZLTFLFCUZANMSK-QKNQBKEWSA-N 376.537 5.408 30 1 GKEF C[C@H](C(=N)/N=C(\S)Nc1ccc(C#N)cc1)c1c(Cl)cccc1Cl 26291138 VSNAEUYJZIZDQI-JTQLQIEISA-N 377.300 5.344 30 1 GKEF CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C 28568040 LGEOOCUQMNDVAD-UHFFFAOYSA-N 396.450 5.102 30 1 GKEF Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1 49089572 FIJJKYHWQONMJF-CXDOZEDNSA-N 386.904 5.239 30 1 GKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)c1cnco1 49881578 OEBLIMXSFNVDCO-XMMPIXPASA-N 385.548 7.008 30 1 GKEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc3oc4ccccc4c3c2)n1C 72113471 YASPCWGOMIHFFE-VAWYXSNFSA-N 392.886 6.212 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c1 72184764 BRFKKVGYOTXXMF-HKUYNNGSSA-N 395.547 5.739 30 1 GKEF O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)C1=C(O)c3ccccc3C1=N2 104016983 XKOWVGHROHSLPD-ZHRRBRCNSA-N 393.442 5.550 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/N)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1 118921555 QTYWLPLBSZWBDV-VRFRYZPESA-N 375.560 5.743 30 1 GKEF C=C1CC[C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 135655482 FWPFWQRXBNBESH-YZUCNPMPSA-N 398.587 5.434 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)(c1ccccc1C)CC2=O 587470630 VCVLNEGEXBBGEJ-AREMUKBSSA-N 397.474 5.434 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)c[nH]c2cc1C(F)(F)F 587913671 BNSHUBLSMPIUOT-UHFFFAOYSA-N 384.184 5.902 30 1 GKEF O=C1C(O)=C([C@@H](c2cccs2)c2c[nH]c3ccccc23)C(=O)c2ccccc21 1772623206 ZTJOAMULLFTRLP-LJQANCHMSA-N 385.444 5.253 30 1 GKEF C=C1[C@H](O)C[C@@H]2[C@](C)(CCC=C(C)C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356468018 OGZHFNOXLOPUNW-FSHOYSFVSA-N 388.592 6.294 30 1 GKEF CCCCCCC1=CC(=O)C(CC=C(C)CCC=C(C)C)=C(OC(C)=O)C1=O 2356469350 JSVCHTXKUKVLEG-UHFFFAOYSA-N 386.532 5.935 30 1 GKEF CCCCCCCCCC=CCC[C@H](O)[C@H](Cc1ccc(O)cc1)NC(C)=O 2356796263 NAOUJBXEYKZIHI-ZEQRLZLVSA-N 389.580 5.277 30 1 GKEF OCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 28006190 IMWHVCVVRYUUEC-YYADALCUSA-N 378.560 5.112 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCCC[C@H]1O 95602473 AELCOSUSTTWHAV-QZTJIDSGSA-N 390.597 5.535 30 1 GKEF CCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 103288161 YZUCCBGTYBMSKC-OAQYLSRUSA-N 389.461 6.525 30 1 GKEF CCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(C)c1 103291611 HTULNQDSIKQNGB-JOCHJYFZSA-N 385.498 6.694 30 1 GKEF O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)C1=C(O)c3ccccc3C1=N2 104016964 XKOWVGHROHSLPD-KSFYIVLOSA-N 393.442 5.550 30 1 GKEF CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl 169332820 WNJYNQZMLOENBJ-UHFFFAOYSA-N 395.095 8.398 30 1 GKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@@H]12 255280485 XIDYYUJBKKSTQB-HXJVOWSFSA-N 396.659 7.619 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c12 587163098 HBAVNDSIRWUZQD-JYRVWZFOSA-N 380.835 5.272 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(OCc4ccccc4)cc3)nc2c1 587785261 ZYIPQRIZKQFGRL-FLIBITNWSA-N 385.854 5.837 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCCC[C@H](C)C(=O)O 2356804528 ZEWPMASVZFHGRZ-VWLOTQADSA-N 394.684 9.085 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3ccccc3C)=CN2Cc2ccccc2)cc1 199716152 MNWVHXLTFSFJLQ-VWLOTQADSA-N 383.491 5.561 30 3 GKEF N#Cc1ccc(Cn2cncc2CNc2ccc(Oc3ccccc3)cc2)cc1 26994107 SMAFYLLRKMTQBX-UHFFFAOYSA-N 380.451 5.207 30 1 GKEF CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC 36179006 GDLXQEKNJMCXRS-IBGZPJMESA-N 396.505 5.219 30 1 GKEF Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1 49113205 XGVCPWIUHSSIAV-CXDOZEDNSA-N 386.904 5.239 30 1 GKEF CCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccco3)C=C2OC)[nH]1 72111280 NCRPZKZNZGWQCX-PYCFMQQDSA-N 394.559 7.055 30 1 GKEF CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 95912368 WQIANGZKDMBPFV-UHFFFAOYSA-N 378.553 6.352 30 1 GKEF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC/C2=C\c1ccccn1 118921548 VKUOCZBOLRHIGA-ZMYFBAQXSA-N 377.528 5.208 30 1 GKEF CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1 169337860 XWFXRNKKKSEOQT-UHFFFAOYSA-N 395.095 8.398 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1c(F)cccc1Cl)CC2=O 587465046 FRFQJEGNWDHCFN-LHSJRXKWSA-N 387.838 5.168 30 1 GKEF C=CCOc1ccc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)cc1OCC 962659196 BAVYYNUOVAUVKW-SANMLTNESA-N 385.507 5.552 30 1 GKEF O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 1857755735 FGJFTDFDXRMMEN-UYRXBGFRSA-N 375.811 5.105 30 1 GKEF FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 1857764105 RGBMCJVNUDVNRE-LSFURLLWSA-N 381.810 5.928 30 1 GKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O 2356486271 LTDDELFZQAJPOQ-JODZHUGYSA-N 396.615 6.408 30 1 GKEF CCCCCCCCCCCCCCC=CCCCCCc1ccc(C=O)[nH]1 2356687265 JWSZHXUOIHAACR-UHFFFAOYSA-N 387.652 8.578 30 1 GKEF Cc1ccc(/N=C2\O[P@](=O)(Nc3ccc(C)cc3)Oc3ccccc32)cc1 17970111 IRMJWRVBPJNKOB-ICDQAVPKSA-N 378.368 6.011 30 1 GKEF Cc1cc(-c2cccc(C#N)c2)cn2c(CSCCc3ccccc3)cnc12 28877435 DPTNQYOXQKMSHR-UHFFFAOYSA-N 383.520 5.657 30 1 GKEF CCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1 36144230 QSCGJBZCENICTK-UHFFFAOYSA-N 396.593 6.183 30 1 GKEF CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1 43362162 MWVNSXPNTJYJDR-DHIUTWEWSA-N 391.596 5.288 30 1 GKEF in-vitro C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CCOC(C)=O)COC(C)=O 64527907 ZCZBIKJEIORZIF-VLBPVPJXSA-N 390.564 5.618 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCC 136840114 RLCPPUWUVWSWRU-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](F)C4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 141901835 CAYJLZSZFXVXDC-YLGJORJLSA-N 380.507 5.816 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2)c1 200840562 ZPCARKKIXTWVAE-UHFFFAOYSA-N 394.430 5.293 30 1 GKEF CC(C)COc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587187437 GZESHNXJRFBWOS-CYBMUJFWSA-N 398.304 5.654 30 1 GKEF O=C(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633867 MGDSPBMBVOHERM-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF CCCCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587900837 RDEFCHASJRSPCO-UHFFFAOYSA-N 394.254 5.489 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c(Cl)ccnc12 963196558 XHMCAWJKXSJWJC-NOZRDPDXSA-N 399.925 5.438 30 1 GKEF C=C(CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 2356285626 AYBINZCECLKGHP-FEKFSJTGSA-N 396.659 7.741 30 1 GKEF N#CCCCCC=CCC=CCCCCCCCCCCc1ccc(C=O)[nH]1 2356403093 ZAQUCOXNPKIVGV-UHFFFAOYSA-N 382.592 7.467 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 2356404739 VWHHMRMJODUTPK-FQNJGTIDSA-N 394.599 6.472 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)[C@H]1C(=O)OC 36176665 KWZRXBBTMLZDDX-GMAHTHKFSA-N 380.569 5.517 30 1 GKEF biogenic N#Cc1cc2c(O)c(-c3cccc(-c4ccc(F)cc4)c3)c(O)nc2cc1Cl 36185236 IKHBIIIKTSDYFG-UHFFFAOYSA-N 390.801 5.644 30 1 GKEF CCCCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O 70457503 ZAWZPQOLCZXQLU-OAQYLSRUSA-N 392.536 5.365 30 1 GKEF biogenic,in-vitro C=CCc1cc(C)ccc1/C=C/C=C\C(C)=C/Cc1oc(=O)c(C)c(OC)c1C 83924281 FDDUXCZCGGJQHT-FULLCZCFSA-N 390.523 6.061 30 1 GKEF in-vitro CC(=O)C1=CC2=CC[C@@H]3[C@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253862609 GICZVRHZBBQJEJ-RUNZLFIYSA-N 397.603 5.605 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C/C(=C\c1ccc(C#N)cc1)[C@@H]2O 299870312 RMEMBAHSFFEOKG-ORIQCKJBSA-N 385.507 5.174 30 1 GKEF in-vivo CCCCCCCCOc1cc2nc(C3CCC3)[nH]c2cc1Br 586884536 OTGMKIQOAXNCCL-UHFFFAOYSA-N 379.342 6.332 30 1 GKEF COc1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1F 587093688 QEXMTLJJBRKICC-UHFFFAOYSA-N 378.247 5.415 30 1 GKEF FC(F)(F)c1cccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 587112569 LECYKDHOBLFVRL-UHFFFAOYSA-N 381.226 5.298 30 1 GKEF N#Cc1cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2cc1C(F)(F)F 587242504 NLCCSHCPGAGYPC-UHFFFAOYSA-N 394.356 5.570 30 1 GKEF C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587482292 NNJWKNLDBISHBD-OAQYLSRUSA-N 382.456 5.015 30 1 GKEF CCCCc1cc(Br)sc1C#Cc1cc(Cl)ccc1OC 587919329 ZUQWVWXCRRJBDU-UHFFFAOYSA-N 383.738 5.915 30 1 GKEF CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1[C@H](C)CC 1857542303 CMLBOTMXFVYGFF-STRNRZDJSA-N 378.520 5.430 30 1 GKEF O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1 1857561203 NPUDSDVYFDGAGF-DFBJGRDBSA-N 397.499 5.522 30 1 GKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C=Cc3ccc(OC)cc3)[C@@H]12 2356432907 PIGCDLQMEKUJAC-WJNCPCKPSA-N 382.544 6.049 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356687445 QDIMJFMCSOENRG-FZWFDUJZSA-N 398.631 6.344 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 13375410 OROKUKZIDYKSRX-FFYZWUAMSA-N 396.483 5.405 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)cc1 36294794 GVVBDSXGTXGHEV-KHPPLWFESA-N 387.608 7.671 30 1 GKEF in-vivo N#Cc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1 45358489 LJLSARRTRNJITL-UHFFFAOYSA-N 385.442 5.257 30 1 GKEF CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O 71331202 KWFJLSULJSAXSS-HNAYVOBHSA-N 394.776 5.517 30 1 GKEF C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169368069 MECHNRXZTMCUDQ-TVEMXPPTSA-N 396.659 7.641 30 1 GKEF COc1ccc2c(c1)[C@@H](c1cc3c(Cl)c(C#N)cnc3s1)N(C(C)C)CC2 962094768 XFZZOYFUKOIRLE-FQEVSTJZSA-N 397.931 5.186 30 1 GKEF C[C@@H]1C[C@H]2C3=CC=C(c4ccc(F)nc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772621076 PVUOLBSFOKMTPH-ONFSCBPOSA-N 377.503 5.912 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)c2c1ccc(C)c2O 2356333326 QJOJZCFVMYSSFY-BUFWWYJESA-N 382.544 5.158 30 1 GKEF COc1ccc2c(C)c(Oc3c(Cl)c(Cl)c(O)c(C#N)c3C#N)oc2c1 1855017 TVYGRUMPAWCBJI-UHFFFAOYSA-N 389.194 5.298 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@@H](N)CCP(=O)(O)O 14175772 CAOOOKGAJKEHGA-OAQYLSRUSA-N 391.577 6.533 30 1 GKEF COc1ccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)c(OC)c1OC 27547599 NMUSMUNKLJCQGN-WYMLVPIESA-N 390.435 5.401 30 1 GKEF CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1 36294640 YXYYDNCXLJVCMQ-FGZHOGPDSA-N 396.615 7.785 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1F 49589329 ZIAORVJBVOYQTR-UHFFFAOYSA-N 379.560 7.417 30 1 GKEF Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1 96922613 HGAQOSZHIHRJRZ-OEAKJJBVSA-N 395.915 5.761 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 103523857 DKPVWLYETLRDOI-VZFXBBDVSA-N 399.556 5.806 30 1 GKEF CCCCCCCC[C@H](CCCCCCCCCCCCCC(=O)O)OC 136334456 XAHQMQMCLFTERG-HSZRJFAPSA-N 384.645 7.908 30 1 GKEF C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2Sc1ccccc1 253693059 XULKUZBNLSFKOP-DYYHXUPBSA-N 392.564 5.634 30 1 GKEF N#Cc1cc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c2cc1C#N 587049768 LHZQDHLBTWNMMN-UHFFFAOYSA-N 382.810 5.106 30 1 GKEF CCCCCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443535 WASBTHFXWWTIBM-YKSBVNFPSA-N 380.484 5.533 30 1 GKEF C#CCOc1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 587563062 CFJNHPRJCBTBFR-UHFFFAOYSA-N 395.178 5.023 30 1 GKEF CCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 653780380 KDFQKSWCFIYXBC-XRAPFCFLSA-N 381.545 5.618 30 1 GKEF CC[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1OC 1772633799 BTZZHFSJJVQSSY-DBNRBKDUSA-N 393.483 5.456 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1[N@]2Cc1ccccc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c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36388245 LSIMWZIMRNFGOQ-HXUWFJFHSA-N 386.422 5.752 30 3 GKEF C=C(C)[C@@H]1C[C@@H](c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1 14638116 AUUIZUXRGRVPCU-OCCSQVGLSA-N 380.440 5.159 30 1 GKEF biogenic CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C 19227862 FHVLVMJFZXHAJS-ZEZKVYLTSA-N 396.531 5.149 30 1 GKEF CCCCCCC[C@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349741 VXWVPOUQRCUBHK-SFHVURJKSA-N 390.568 6.941 30 1 GKEF CC(C)=CC(=O)/C=C(/C)CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 207145007 NWTCYOAKBSTWBB-UUIKXORTSA-N 396.483 5.405 30 1 GKEF CC(=O)C1=CC[C@@H](C)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2(C)CC(=O)[C@H](C(C)C)[C@@H]2CC1=O 238778130 AWPHMVTYYBNUDK-COQIADRGSA-N 386.576 5.421 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]21C)C(C)C 255262694 RMTVWWDYVPCYCG-UEWDELQXSA-N 386.664 7.245 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H]([C@H](C#N)c1ccc(Cl)c(Cl)c1)CC2=O 587459119 BURRATYPKHAXRS-AUUYWEPGSA-N 390.266 5.293 30 1 GKEF C#C[C@@H](Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12)c1ccccc1 653913840 CRAMJEHRLWTJNT-OAHLLOKOSA-N 377.658 5.210 30 1 GKEF CCCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356507973 MYMFCHCZTRGHCN-BHDDXSALSA-N 384.601 6.058 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C 2356830938 JKDSHICTFIWHOM-WSPPMCSWSA-N 398.631 6.344 30 1 GKEF COc1ccc(-c2sc3cc4c(cc3c2C#Cc2ccc(N)cc2)OCO4)cc1 61948063 BTZXAKOAWFSNNF-UHFFFAOYSA-N 399.471 5.288 30 3 GKEF Cc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br 13794645 QHJTVYSIDYDLIS-UHFFFAOYSA-N 388.696 5.745 30 1 GKEF CCC[C@@]1(c2cccc(OC(C)=O)c2)O[C@]1(CCC)c1cccc(OC(C)=O)c1 29224192 NZYXSJGGVFBLBA-PSWAGMNNSA-N 396.483 5.258 30 1 GKEF CCCCCCCCCCCCCC[C@H](C)C(=O)Cc1cc(O)cc(=O)o1 263614826 WBZAEPOSDJKROT-IBGZPJMESA-N 378.553 6.184 30 1 GKEF in-vitro CCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC)nc2ccccc21 473112962 DWRHYPXZCMUHEK-WXUKJITCSA-N 398.510 5.502 30 1 GKEF C=CC[C@H](/C=C(\CC)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)CC 587818258 HGRSWWGCLNYNTQ-WTDZRROHSA-N 380.345 6.102 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1NC(=O)OC(C)(C)C 587914666 GBXMACGZLWRFDO-UHFFFAOYSA-N 375.827 5.235 30 1 GKEF CCCCCCCCCc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O 1857610213 BHRWFNFGBLDDQA-UHFFFAOYSA-N 376.540 6.998 30 1 GKEF CCCCCCCCCCCCC=CC=C[C@H](CCCCCCC)ON=NO 2356558777 LNXBTYWYAGLQKE-DEOSSOPVSA-N 394.644 8.912 30 1 GKEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O 2356677122 IEJJYGDZILCAPQ-QUZKQPILSA-N 388.548 5.060 30 1 GKEF C=C(C)[C@@]1(O)CCCC[C@@H]1CC(Sc1ccccc1)Sc1ccccc1 5853858 NHRSCCCYKYQGQC-XXBNENTESA-N 384.610 6.785 30 1 GKEF CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@H](O)COC(C)=O 13327029 YLWJMUPPJKELEC-SEABYAGLSA-N 378.553 5.459 30 1 GKEF endogenous,in-man N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccccc1Cl 13558010 VIWKJQUUNJGRMU-LJQANCHMSA-N 399.855 5.057 30 1 GKEF FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)C(F)(F)CC3(F)F)c(Cl)c1 28572254 NZZXAIIKADTYMJ-UHFFFAOYSA-N 393.089 5.785 30 1 GKEF C[C@H](Nc1cc2c(N(C)C3CCCCCC3)c(C#N)cnc2cn1)c1ccccc1 28827305 ZQTXUBVACAXHIN-SFHVURJKSA-N 399.542 5.834 30 1 GKEF CC(C)C[C@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1 28901262 RHFSRDCQLJSCGQ-HHHXNRCGSA-N 382.551 6.431 30 1 GKEF CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1 36178331 HMJKTOOFFPXTGY-VXKWHMMOSA-N 395.524 5.558 30 1 GKEF N#Cc1c(-c2ccc3c(ccn3CC3CC3)c2)ccn2c(CC(F)(F)F)cnc12 95575978 WIZFLPRYSHVTTJ-UHFFFAOYSA-N 394.400 5.342 30 1 GKEF Cc1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1 95602931 CZZWJTJETSXJCE-FQEVSTJZSA-N 385.467 5.516 30 1 GKEF CC(C)(C)N/C(=N/c1cc(C(F)(F)F)nc2ccccc12)Nc1nccs1 95787402 LACUJNQKZBTVET-UHFFFAOYSA-N 393.438 5.198 30 1 GKEF Oc1c(/C=N/Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12 101902976 KEKAYJQYDICWPA-DNTJNYDQSA-N 381.632 5.048 30 1 GKEF aggregator CC1=C(C(=O)c2ccccc2)[C@H](c2c3ccccc3cc3ccccc23)NC(=O)N1 103170675 BTFRGXHKRQPWIG-XMMPIXPASA-N 392.458 5.504 30 1 GKEF CN1CCc2c(Br)cccc2[C@@H]1c1cccc(C#C[Si](C)(C)C)c1 963290511 XRBHBEFDOYVCAX-NRFANRHFSA-N 398.420 5.255 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27418354 AKYHDPWVBGDNHK-FEAWURKHSA-N 394.555 5.194 30 1 GKEF CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)O 32839081 LBGSRVIXIVDRQM-OAXWQBPPSA-N 394.489 5.078 30 1 GKEF endogenous,in-man CCCCCCCCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1 43014564 GEIAMKWXBDGPKE-UHFFFAOYSA-N 389.565 6.214 30 1 GKEF CC(C)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 72109296 UVIFBPNHMHJDLC-UHFFFAOYSA-N 394.971 5.180 30 1 GKEF CCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N 95587212 UNPRSHMFUVVKGR-UHFFFAOYSA-N 385.254 5.464 30 1 GKEF COc1cccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cccc(OC)c3)cc2)c1 103169418 VPBZUWZRTOBMNM-KAVGSWPWSA-N 398.458 5.496 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(Cl)cc1 103905945 LMEUOLFFQAFMGF-CLHLWJIGSA-N 397.858 5.308 30 1 GKEF C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(CC=C(C)C)cc(O)c3oc12 238764442 LSTDDUXJLZJCKZ-UHFFFAOYSA-N 380.440 5.035 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1CC3)C(C)C 255264837 SLQKYSPHBZMASJ-LNQYUSHNSA-N 398.675 7.699 30 1 GKEF C#CCC1(c2nc3cc(OCCC)c(Br)cc3[nH]2)CCCCC1 586877590 FZTGZAVSLVJMJG-UHFFFAOYSA-N 375.310 5.339 30 1 GKEF N#CC[C@@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507589 NGYCMIXLDQASAG-NRFANRHFSA-N 385.385 5.359 30 1 GKEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(OC(=O)c2cccnc2)cc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c2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29409367 NBUPNJQWXVQRCK-HXUWFJFHSA-N 377.484 5.342 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2 49071816 WVOSDBCAQYNSOM-BGYRXZFFSA-N 389.326 5.712 30 1 GKEF CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 85549699 BRAAGZRGCQNWNL-QIHUWEDASA-N 382.544 5.199 30 1 GKEF biogenic,in-vitro CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2Cl)/C1=C(\O)OC(C)C 103522770 LPUGMKSYAKPIHN-PMIVHWTLSA-N 387.907 5.736 30 1 GKEF C=C1CC[C@@](C)([C@H](C)CC(C)=O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 238764077 PFCNVQZQCYFITI-WSRRSUELSA-N 396.615 6.840 30 1 GKEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622203 DOMJFHAGMKWUEX-VIFPVBQESA-N 383.224 5.240 30 1 GKEF CCn1cc(-c2cc(-c3cc4ccccc4o3)nc(OC)c2C#N)c2ccccc21 653706767 SVPWGNZWKHDYMT-UHFFFAOYSA-N 393.446 6.017 30 1 GKEF COc1ccc(C2=C(c3cc(OC)cc(OC)c3)c3cc(C)ccc3C2=O)cc1 1857651651 XMDGURJJJGJSJP-UHFFFAOYSA-N 386.447 5.176 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)CC 2356859825 TYWACVZIFBZIQZ-GGAORHGYSA-N 395.628 6.639 30 1 GKEF CC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/Cc1c(O)c2c(C)cccc2oc1=O 14492220 CCFMVYXESPPZIC-CJIPTIHVSA-N 394.511 5.948 30 1 GKEF CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29230188 FQRSTJDERKXPFV-UHFFFAOYSA-N 375.211 5.373 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCc1ccc(OC)cc1 43706058 HHMAMSFRQVSWNR-UHFFFAOYSA-N 375.597 6.793 30 1 GKEF CCC(CC)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1 113409668 XJDYHDYZQWWREG-LJQANCHMSA-N 389.539 5.111 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCC 138519728 GXZSALJZSNWURJ-SXOMAYOGSA-N 380.745 10.491 30 1 GKEF C=C(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255201084 BVOOLULFYOLJAW-NBEWGGKZSA-N 394.643 7.251 30 1 GKEF Fc1ccc2c(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)coc2c1 587174136 FFMLFYMTYZDYBJ-UHFFFAOYSA-N 388.242 6.153 30 1 GKEF COc1ccc([C@@]2(CCCC#N)NCCc3cc(-c4ccccc4)ccc32)cc1 962662827 CRFDVRVEPGXKBB-AREMUKBSSA-N 382.507 5.445 30 1 GKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1OC 1857557793 KWIWIOXBKZENCF-BWDZSQRCSA-N 393.512 5.637 30 1 GKEF CCCCCCCCCCCCC[C@H](O)[C@@H]1OC(=O)c2c(OC)cccc21 58603821 KWJGTXODZOSCRX-SIKLNZKXSA-N 376.537 5.969 30 1 GKEF Cc1ccccc1CN/C(=N\O)c1ccnc(Oc2cccc(C(C)C)c2)c1 72183698 CPOMLTIOLUDLFE-UHFFFAOYSA-N 375.472 5.231 30 1 GKEF O=C(/C=C/c1ccccc1Br)c1cccc(-c2cccc(F)c2)c1 73197874 ZNMWLSSXFGFAST-VAWYXSNFSA-N 381.244 6.151 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@H]4CC[C@H](CCCO)[C@@]4(C)N3)=CC(C)=C2C1 85550089 FWQQYBHOCNJCRT-HLVHGCLLSA-N 397.647 6.325 30 1 GKEF biogenic,in-vitro C=C(CC)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 118936895 AYBINZCECLKGHP-IWTZWQPVSA-N 396.659 7.741 30 1 GKEF endogenous,in-man N#Cc1cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587047762 MFCATBXLNLTTKG-RQOWECAXSA-N 392.724 5.185 30 1 GKEF CCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817289 BGSHAMAGIBSLDO-QFBILLFUSA-N 398.404 7.084 30 1 GKEF Cc1ccc(N2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)cc1 1772655086 FFWLVWGPILPKGQ-CXUHLZMHSA-N 382.507 5.218 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356626109 LECKCPJQDIJGJF-QXOYDXOKSA-N 398.631 6.200 30 1 GKEF CCCCCCCCCCCC(=N)C1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O 2356856209 RYPLEBMCALNFBA-LJQANCHMSA-N 379.541 5.527 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3ccc(C#N)cc3)=CN2Cc2ccccc2)cc1 199716922 KDBXUUCBTYXUMB-RUZDIDTESA-N 394.474 5.124 30 3 GKEF N#CCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 15217521 TZMTZJLSJPKJGC-UHFFFAOYSA-N 386.624 7.915 30 1 GKEF biogenic N#CCCN(Cc1ccccc1)Cc1coc(-c2ccc(Cl)cc2Cl)n1 72184133 ANGGTWMPQFRQGZ-UHFFFAOYSA-N 386.282 5.564 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1 587906579 LZACJFGRPIOUOB-UHFFFAOYSA-N 399.881 5.183 30 1 GKEF CC1(C)OB(c2ccc(C=Cc3cc(Cl)cc(Cl)c3)cc2)OC1(C)C 1857621825 QQAGHMVHZOMHPO-UHFFFAOYSA-N 375.104 5.463 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C(NC[C@H](C)CC)=CC1=O 2356653774 KEOAEQSUJXRYRG-WRVVQMFUSA-N 397.603 5.773 30 1 GKEF CCCCCCCCCCCCCCCc1cccc(NS(C)(=O)=O)c1O 43422557 QINQAJLSXRLQPE-UHFFFAOYSA-N 397.625 6.397 30 1 GKEF CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85589823 ZVOMLLYYTWFWOA-XPTLAUCJSA-O 398.608 5.684 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCCCc1cc(OC)cc(OC)c1 85832172 LNIQHRPCNXBUJE-UHFFFAOYSA-N 376.625 8.118 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O 85836268 LUOABWGXXKLFGZ-UHFFFAOYSA-N 395.716 8.854 30 1 GKEF biogenic CCCCCCC[C@@H](C/C=C/CCC(=O)Nn1cc(CC)c2ccccc21)OC 98083479 WHHZXEJMALIVOZ-CRWWQRIJSA-N 398.591 6.376 30 1 GKEF CCCCCCCC[C@H](C)CCCCCCCCCCCCCCCC(=O)O 169621892 DCPSZJMCWACXGY-VWLOTQADSA-N 396.700 9.309 30 1 GKEF Clc1ccc2c(NCC/N=C/c3ccc(Br)cc3)ccnc2c1 1772629004 VMQCRMVPGDSMGX-CIAFOILYSA-N 388.696 5.182 30 1 GKEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c(O)c1CC=C(C)C 1857555846 HCJUOZPCSLKOHC-PKNBQFBNSA-N 386.875 5.468 30 1 GKEF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\Nc1cc(C(F)(F)F)ccc1Cl 6394105 UAFCZWBDTVZWHR-UKOHQNDNSA-N 384.873 7.085 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 19928514 QNMPJSLCIHOZTD-VFBJCCNLSA-N 399.537 5.575 30 1 GKEF CCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 36351961 YWPSOIQULJMWIC-UHFFFAOYSA-N 389.543 6.284 30 1 GKEF in-vivo CCCCCCCCCCCCCCO[P@](=O)(O)CCC[N+](C)(C)C 44406768 MQHQHRYQFAGZLP-UHFFFAOYSA-O 378.558 5.986 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1 72142427 ZHTBHFNPAWJVFO-LVWGJNHUSA-N 375.472 5.285 30 1 GKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)c1ccoc1 238761546 XYXTXIACRWPXFQ-XCWFNORRSA-N 388.504 5.226 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)c2nc3ccccc3s2)cc1 299832811 WENPHZPOXVGBFA-UHFFFAOYSA-N 381.541 6.461 30 1 GKEF CC(C)Oc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587187541 ISRWQRMBJGZTCI-GFCCVEGCSA-N 384.277 5.407 30 1 GKEF N#CCC[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336338 MVJPIAUWQKNLSE-JFJYTDJESA-N 379.431 5.123 30 1 GKEF Cc1ccc([C@@]2(CCCC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587567763 AAIHYZSPSWMECJ-WIOPSUGQSA-N 399.446 5.252 30 1 GKEF CCCCCCC/C=C/C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604638 XTYGPCSTAKHEFJ-UCWOOGHDSA-N 394.511 6.419 30 1 GKEF Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)s1 1857750087 DPZVRJRLVYRKDQ-TZIVZOBOSA-N 391.521 5.256 30 1 GKEF COc1ccc([C@H]2C(=O)CC[C@@]2(C#N)c2ccccc2OCc2ccccc2)cc1 2487511 OFEDBDAAYWPLJN-IZZNHLLZSA-N 397.474 5.182 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1CC[C@H](COP(=O)(O)O)C1 43504562 DMFFCBQNIBDPBU-SFTDATJTSA-N 390.545 6.993 30 1 GKEF COc1cc(C(=O)/C(=C/c2ccccc2)c2ccc(C)cc2)cc(OC)c1OC 45354136 LNPZELWXKXROCE-KGENOOAVSA-N 388.463 5.444 30 1 GKEF S=C(N/N=C\c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 103222156 CCWCBKSFRMJCEK-IWIPYMOSSA-N 393.943 5.251 30 1 GKEF C=C1C[C@@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CCC1=O 238775103 AJPPBQVHBKKGAA-GCAVUNALSA-N 388.548 5.020 30 1 GKEF C#CCSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(-c2ccccc2)n1 299829115 YSRLUPIBFPMQNQ-UHFFFAOYSA-N 376.872 5.138 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc(Br)c1N 587900816 UWWBYXUSIQYZPP-UHFFFAOYSA-N 392.724 5.391 30 1 GKEF O=C1C=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2cc3ccccc3cc21 963100501 BIDXLAQMNCWTQH-QFIPXVFZSA-N 380.274 5.288 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2cnccc2c1 1857592442 JMTUARWDTSXYOV-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF C=CCN(Cc1ccc(N(CC)CC)cc1)c1c(-c2ccccc2)noc1C 1857609567 NPUDQNOUWPZRFB-UHFFFAOYSA-N 375.516 5.689 30 1 GKEF CCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O 1857654718 MUSDJSPFTUSDCU-NJNXFGOHSA-N 387.495 6.526 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCOC(C)=O 2356694228 XPGASJBKSKJWKV-PBWQYRMFSA-N 378.553 5.308 30 1 GKEF C=CCN(C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@H](CC)OC(C)=O 28011688 MFVMWISSDSWSGI-YKSBVNFPSA-N 379.544 5.211 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CC[C@H]1O 40864432 GEDZSPSXDFIJGT-YEXVIPRDSA-N 382.397 5.480 30 1 GKEF Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1 45355264 IYOPZGMBVAUCQP-LFVJCYFKSA-N 384.310 5.363 30 1 GKEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(Br)s2)n1C 72112623 UHIFKTWNWDOSTK-VOTSOKGWSA-N 387.730 5.136 30 1 GKEF FC(F)(F)c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Cl 586900492 ADTUEWLOQRMJNL-UHFFFAOYSA-N 386.760 5.895 30 1 GKEF N#Cc1ccccc1SCc1nc2cc(Br)cc(Cl)c2[nH]1 586965421 VZYKDQBRJVZKGX-UHFFFAOYSA-N 378.682 5.143 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1 587905440 UXAUHAWJPHTGGN-UHFFFAOYSA-N 388.850 5.204 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1OC1CCCC1 587913795 IBSDEOCPKJCXQM-UHFFFAOYSA-N 394.820 6.089 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1O 653692095 DCVZGKGUZWYYBC-KAVGSWPWSA-N 389.278 5.928 30 1 GKEF Cc1cccc(-c2nc(C=CC(=O)c3ccc(Br)cc3)cs2)c1 2356723851 VQMLOYXMCZZBIG-UHFFFAOYSA-N 384.298 5.777 30 1 GKEF CC1(C)OC(=S)Nc2c(Br)cc(-c3ccc(C#N)c(F)c3)cc21 13488884 GNKOPWLHLUFXJA-UHFFFAOYSA-N 391.265 5.089 30 1 GKEF CCCC/C(=N\c1ccccc1OC)C1=C(O)C[C@H](c2ccccc2)CC1=O 13545715 FDOPIGXRPCRIOM-HJVPCKCQSA-N 377.484 5.917 30 1 GKEF CCCCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3[C@@H]2C1 49766585 UCVVPKOKRIYLBX-QHCPKHFHSA-N 388.571 5.488 30 1 GKEF CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H]1C(=O)O 71341118 KWFJLSULJSAXSS-DNVCBOLYSA-N 394.776 5.517 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1 72100920 QVUXGANTGKSCNG-FLFQWRMESA-N 399.560 5.470 30 1 GKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3Cl)C2=C(O)C1 82055613 LYJAQCUWUUQPNU-LJQANCHMSA-N 383.919 6.154 30 1 GKEF CCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 141887029 AYJDBZWRKOTTQB-UHFFFAOYSA-N 387.568 5.159 30 1 GKEF CC(C)CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 169341795 MPQLYXQRSQSTNE-CUVMYHFPSA-N 392.495 5.985 30 1 GKEF CCCCCCCCCCCCOC(=O)CCCCCCCC[C@@H](C)CC 169622344 BJILWAAYHASFCQ-DEOSSOPVSA-N 382.673 8.617 30 1 GKEF C=C1OC(=O)/C(=C\CCCCCCCCCCCCCCCCCCC)[C@@H]1O 203704210 VJDSJBHPTKUESZ-ALWYQKBUSA-N 392.624 7.386 30 1 GKEF C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(COC(=O)CC(=O)OC)CCC[C@@]23C)C1 238757590 FBCQVMJGJQYLIM-JIMAVHPASA-N 388.548 5.228 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255253570 OIMXTYUHMBQQJM-CUNVAINKSA-N 392.627 7.459 30 1 GKEF C[C@H]1CC[C@H](C(C)(C)S)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586992963 BZKIYNBSDZGJGY-WFASDCNBSA-N 389.520 5.841 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(C)C 587523178 NVASVZHPZQICBC-DEOSSOPVSA-N 376.496 5.788 30 1 GKEF CCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819004 KKAQNOAIVFNVLF-QPRPNDIKSA-N 382.361 6.470 30 1 GKEF CCCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1857545305 MKWUSACFWOLBRC-MXXWWZHRSA-N 387.523 5.239 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC[C@@H](CCCO)[C@]4(C)N3)=CC(C)=C2C1 2356417591 FWQQYBHOCNJCRT-IMDXDXONSA-N 397.647 6.325 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)C[C@@]1(O)CC=CC(=O)C1 2356465672 CYVHMRAXILWYGB-VWLOTQADSA-N 390.608 6.633 30 1 GKEF CC(C)=CC[C@]1(C)CCc2c(O)cc(C(=O)C=Cc3ccc(O)cc3)cc2O1 2356498238 NNMNGKCXWZGNIF-XMMPIXPASA-N 378.468 5.434 30 1 GKEF O=C(O)c1ccccc1NN=C(c1ccccc1)c1ccccc1Br 2356810585 AYZLXTUPNMTQON-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF O=CN1[C@H](c2ccccc2)[C@H](Cc2ccccc2)/C(=N/O)C[C@@H]1c1ccccc1 28711853 CGRPEQXTGWKEMS-GIMPPBLFSA-N 384.479 5.020 30 1 GKEF N#CC[C@@H]1c2ccc(Cl)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc12 28959371 CQLVRVGGQWQYDB-CTNGQTDRSA-N 390.874 5.022 30 1 GKEF C=CC[C@@]1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21 35826488 HUPZROPFBRSFDW-XMMPIXPASA-N 392.930 6.404 30 1 GKEF CCCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1 49756624 DFYYHKJFWVSJHM-UHFFFAOYSA-N 397.559 7.597 30 1 GKEF in-vivo COc1cc(/C=C\c2nc3cccc(C#N)c3[nH]2)cc(Cl)c1OCC(C)C 587046887 OJDCIINOCWDNEX-FPLPWBNLSA-N 381.863 5.302 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C1CCCC1)([C@@H](C#N)c1ccccc1)CC2=O 587469765 PGMYLKYWSOKOFA-OFVILXPXSA-N 389.495 5.546 30 1 GKEF N#Cc1ncccc1-c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587518657 MQQQDJOLCLWIOI-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(F)c1F 587915296 NWQICQKAVKRPEX-UHFFFAOYSA-N 384.809 5.606 30 1 GKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(O)c(-c2ccccc2)c1 587926192 MBAKVENPJBTLSQ-UHFFFAOYSA-N 383.447 5.787 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 1857559826 UZQLPUCVJYDRKC-GPVRXJBBSA-N 388.551 5.866 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OCC(C)C)[C@]2(C)[C@H]1C 2356434464 SRCJXKXKNAJRTJ-VFDVDRJWSA-N 388.504 5.038 30 1 GKEF CCCCCCCCC=CCCCCCC=CC(=O)C[C@@H](O)COC(C)=O 2356568968 RCVPNKIEBGIOFR-HSZRJFAPSA-N 380.569 5.683 30 1 GKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H]3COC(C)(C)O3)CC[C@]21C 2356655544 GFZYQMFUZFAJJA-JZVLQICSSA-N 376.537 5.172 30 1 GKEF O=C1C=C(C#Cc2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1 61921105 CHMOWTQYTCRQPK-JOCHJYFZSA-N 382.434 6.043 30 3 GKEF O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1 49112499 XKWZMCIVMJIINF-JLZFKDTQSA-N 384.888 5.075 30 1 GKEF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)CCCCCCCCC 100300201 MLKYJOAUVPJTPH-BBDKIWCZSA-N 388.680 9.286 30 1 GKEF C=CCOC(=O)N1CC[C@@H]2C[C@@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12 102855159 OOIBKSKXZOAFFJ-DNVCBOLYSA-N 387.401 5.929 30 1 GKEF CC(C)CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 169341793 MPQLYXQRSQSTNE-ZQDAFOGCSA-N 392.495 5.985 30 1 GKEF CC[C@@H](C)C[C@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 198908844 OPALVCWJXNLGNO-OAJIOQCNSA-N 395.499 5.211 30 1 GKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](SCc3ccccc3)CC[C@H]12 253639067 WAZUPEPONCMRPA-HQJTZPOCSA-N 392.608 6.596 30 1 GKEF N#Cc1cc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2cc1C#N 587040392 KSAWEUIGJIEXBQ-UHFFFAOYSA-N 393.475 5.152 30 1 GKEF CC(=O)/C(=C\c1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206460 MXYPERHEJMZDGV-KGENOOAVSA-N 375.427 5.576 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1C(F)(F)F 587913921 OAJYPZCGTCGLKG-UHFFFAOYSA-N 378.699 5.786 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(SC)nc(Cl)c2c1 587918974 DDMNPOKCWFLHRZ-UHFFFAOYSA-N 375.280 5.067 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(/C=C\C(=O)O)s2)cc1 587920334 DMTRUMPVPBWZIV-RAXLEYEMSA-N 394.879 5.575 30 1 GKEF CCc1cc2c(cc1-c1cccs1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653797844 NXTJGYQPBUGANW-UHFFFAOYSA-N 396.515 6.201 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1nccc2ccccc12 1857538996 VJCXSDHRUQBGOW-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF O=C(C=Cc1ccccc1)c1c(O)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1 1857618635 KWOYWPHTHPVIAL-UHFFFAOYSA-N 396.402 5.412 30 1 GKEF CCCCCCCC[C@H](CCC(C)C)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356293762 PKZFUXLJTDYWRT-FGZHOGPDSA-N 389.604 6.227 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356375992 KTOHAVPEOUSSID-KQJOOZCRSA-N 392.539 5.876 30 1 GKEF CC1=N[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC1 2356490534 MIMZOPGRBINHSA-DCAYESJBSA-N 381.604 6.394 30 1 GKEF CC(C)C(Oc1ccc2c(c1)C[C@H]1OC=C3C=CC[C@]2(C#N)[C@H]31)(C(C)C)C(C)C 28639906 OTKHCOAUESRMJK-UBFVSLLYSA-N 391.555 5.948 30 1 GKEF CCCCCCCC(=O)O[C@H]1CC[C@H](CO)C[C@H]1OC(=O)CCCCCCC 43683099 XJIBBXZMGBQFJD-PCCBWWKXSA-N 398.584 5.323 30 1 GKEF CN(C)c1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 53298415 GTMHTMVBMJKVJA-MFKUBSTISA-N 395.466 5.042 30 1 GKEF C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1 72105236 FDEGZHQVRACTCU-UHFFFAOYSA-N 379.653 5.943 30 1 GKEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2cccnc2Oc2ccc3ccccc3c2)C1 72185641 NAQJZCQZSXEFDD-HGJIZFQRSA-N 375.472 5.141 30 1 GKEF N#Cc1ccc2[nH]c(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)nc2c1 84671611 GAHCTGQCJXQYNK-UHFFFAOYSA-N 395.344 5.384 30 1 GKEF in-vitro CCCCCCO[C@H]1C=C(CN2CCCCC2)C(=O)[C@H](CCCCCC)O1 103170382 FDPUNORFBIMAJR-FCHUYYIVSA-N 379.585 5.260 30 1 GKEF CC(C)(C)c1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1 169349880 RGGGZWFUVPFLAP-UHFFFAOYSA-N 376.591 5.926 30 1 GKEF CCOC(=O)/C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1ccccc1 473247466 DGNLRRGGFIMQEJ-OQKWZONESA-N 395.458 5.664 30 1 GKEF C=CCc1cccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587111162 OZLFCBBHQRXVPD-UHFFFAOYSA-N 398.350 6.114 30 1 GKEF FC(F)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1 587625880 LKGDBMWQHPDARZ-UHFFFAOYSA-N 379.250 6.810 30 1 GKEF CC1=C2C[C@@]34[C@@H]5CCC6=C[C@@]7(CC#CC[C@]3(C)[C@@]2(CC1)[C@H](C)C5)CCC[C@]71C[N@@]1[C@H]64 2356353445 OHYJWVMFJWDHGM-XEZCZRFGSA-N 399.622 6.260 30 1 GKEF C[C@H](C=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356445111 VHTIYEWWQLTGKK-MPEJGDQUSA-N 384.604 6.098 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 101549793 OROKUKZIDYKSRX-BAFNZYHESA-N 396.483 5.405 30 1 GKEF C#CCC1(c2nc3cc(OCCCC)c(Br)cc3[nH]2)CCCCC1 586877918 WPFWVFGBGIDOCS-UHFFFAOYSA-N 389.337 5.730 30 1 GKEF COc1c(F)ccc(F)c1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587132996 NJOOZSLTNXSZGX-UHFFFAOYSA-N 396.237 5.554 30 1 GKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1Cc1c2nc2cccc3c2c1CC3 587215505 PKRVMWINFAMPGR-CGHRXAFASA-N 381.519 5.553 30 1 GKEF CC[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341325 WVZCANPIEIBZEM-LADGPHEKSA-N 387.410 5.067 30 1 GKEF N#Cc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1C(F)(F)F 587962112 RTENDHCMIJQJKN-UHFFFAOYSA-N 377.369 5.711 30 1 GKEF O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 653874547 KFRVRWSQDNDVJA-NXVVXOECSA-N 383.426 5.487 30 1 GKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 1772597061 CUOMHCIEOJDYRM-SSVWGSDVSA-N 383.620 6.009 30 1 GKEF CCCCCCCCCCCCCCCCCCC=CCCCCCC(=O)O 1857622309 INTMXOMSWZOUOA-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF CC(C)CC=C[C@@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13 2356690883 ORSRTURWDPWBAG-MWOBXYEVSA-N 396.615 6.362 30 1 GKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1cccc(Cl)c1 13558022 XJTALNZSMSUPEU-LJQANCHMSA-N 399.855 5.057 30 1 GKEF C=CCOc1ccc2c(c1)SCc1ccccc1C(CC)=C2c1ccccc1 33649957 SWWSNDYFNNNDEI-UHFFFAOYSA-N 384.544 7.226 30 1 GKEF O=C(/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1)c1ccccc1 73279866 CHGURJUEGXLMLC-RCCKNPSSSA-N 396.895 5.179 30 1 GKEF Cc1cc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=N)O3)c(C)s1 169690414 BOQQYIURYRATBN-CABCVRRESA-N 382.876 5.050 30 1 GKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C[C@@H](C4CC4)[C@H]3[C@@H]1CC[C@@]21C=CC(=O)O1 261179956 VVMUECDKKOQFSV-LDQMMROCSA-N 380.528 5.006 30 1 GKEF Fc1ccc(/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1 587148343 IBDLBSWHFGPACG-DUXPYHPUSA-N 392.249 6.049 30 1 GKEF COc1cccc(-c2cc(-c3cccc(N=[N+]=[N-])c3)nc3c2oc2ccccc23)c1 587361994 DOCNNLOFPPLITK-UHFFFAOYSA-N 392.418 7.265 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(F)cc1 587626904 YPWCBXIZQIDGFG-UHFFFAOYSA-N 389.270 5.884 30 1 GKEF C=C(C)COc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791234 JPEHEDULKVAKKI-ZUOKHONESA-N 390.296 5.167 30 1 GKEF C=C(C)COc1ccc([C@@H]2c3cc(OC)ccc3CCN2C(C)C)cc1OC 962086610 CJYOLOPCYBWTRA-XMMPIXPASA-N 381.516 5.015 30 1 GKEF CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](O)CO 2356317728 NXOGCYSVLAIYAP-JOCHJYFZSA-N 380.569 5.253 30 1 GKEF C=CC(C)(C)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C=CC(C)C)c1OC 2356506187 DYYKYGKKMWGMJD-UHFFFAOYSA-N 394.467 5.499 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1C 2356838649 MBVLRVYSMBKXHE-WXFUMESZSA-N 377.657 7.300 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC[C@H](COP(=O)(O)O)C1 43504560 DMFFCBQNIBDPBU-RTWAWAEBSA-N 390.545 6.993 30 1 GKEF C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-c2ccccc2)cc1 58506361 PLPZRBQSRNSDKA-OVVQPSECSA-N 380.447 6.480 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@@H]4C3)ccn2)c1 72182324 HZWDEZJYAOXZHZ-BKRWRTPSSA-N 393.531 5.645 30 1 GKEF CCCCCCCCCCCCN1C(=O)c2cnccc2[C@@]1(O)c1ccccc1 73164621 AJPVGCQQDKFJQF-VWLOTQADSA-N 394.559 5.652 30 1 GKEF C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCC)C2 73295330 ZOLWCPKIHRSMKW-GBLDUXDFSA-N 388.548 5.204 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC 86040191 GWONURZMUVCQJN-XMMPIXPASA-N 382.673 8.148 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC 111332598 NBBBXASYEKYDOB-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF CCCCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1 143822047 JUHOZBFDQVTUOE-UHFFFAOYSA-N 376.537 6.772 30 1 GKEF Fc1c(F)c(F)c2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2c1F 587125424 QHYNMOMLOCJJCH-UTCJRWHESA-N 392.299 5.902 30 1 GKEF CCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348596 AEJYZPJKUZBAPI-ISKFKSNPSA-N 384.491 6.400 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(Cl)c(C=O)c2)cc1 587906936 ZNBKPMUNEVCVDF-UHFFFAOYSA-N 382.246 5.276 30 1 GKEF CCOc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1F 963193919 MMXSPMVJQLILBL-NOZRDPDXSA-N 386.470 5.437 30 1 GKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1911572168 OTGSKELMHJZARE-DTQAZKPQSA-N 394.430 6.015 30 1 GKEF CSc1nc(/C=N\c2ccccc2Cl)c(O)n1Cc1cccc(Cl)c1 13657897 IKEGKAQMLUYZDP-FBHDLOMBSA-N 392.311 5.416 30 1 GKEF C=C1CCC2=C(C)[C@H](C)CC[C@@]2(C)[C@H]1Cc1cc(O)c(CC(=O)OC)cc1O 14650425 SIFBYOROOILJHS-WJDFUICOSA-N 384.516 5.075 30 1 GKEF biogenic CCCCCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1 43889018 QNZPVBGJYVIDTC-UHFFFAOYSA-N 390.596 7.653 30 1 GKEF CCCCCCCCCCOc1ccc2c3ccnc(C)c3n(CCCC)c2c1 49803102 NZVLMUZWNCBWLU-UHFFFAOYSA-N 394.603 7.818 30 1 GKEF CCCCCC(C)(C)OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574303 SRJFXSABVFDPIB-UHFFFAOYSA-N 376.259 5.562 30 1 GKEF biogenic CC(C)(C)c1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1 71316285 NOBDZLMDWASOAJ-ZGSOLVRCSA-N 398.637 6.633 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(N4CCCC4)cc3)c2O)O1 84653155 HDHZIOBNFXHYPF-YRNVUSSQSA-N 375.468 5.073 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NC[C@@H](C)CC)=CC1=O 238787156 KEOAEQSUJXRYRG-QVPSVYSSSA-N 397.603 5.773 30 1 GKEF CC(C)(C)c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)cc1 1857650672 WOECGEAVAZVJGN-RBMJIHMPSA-N 379.592 5.373 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@H](N)C=O 2356360382 FBMLSTIGUMNEJF-XQFNXFGISA-N 383.620 5.898 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356765987 CKDPEAINBFYEHJ-BBHSGXMBSA-N 394.555 5.668 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 102257042 MHSMANNOLZHLQL-XSLJXSOUSA-N 385.507 6.488 30 1 GKEF CC1=C(/C(O)=N/c2ccc(C)cn2)[C@@H](c2ccsc2)C2=C(O)CCCC2=N1 103940171 YPCJNFGHVRAIPX-LJQANCHMSA-N 379.485 5.548 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 169335444 HLFBNIXRCOXEDP-QEGGNFSNSA-N 396.534 6.061 30 1 GKEF CC(C)=CCc1cc(/C=C\C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 203692496 UENVXGIVHQSJHZ-WQLSENKSSA-N 392.495 5.717 30 1 GKEF CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(F)c(C#N)c2)c1 205348542 IUYCHGSRTZWASC-UHFFFAOYSA-N 395.478 5.231 30 1 GKEF Cc1ccc(/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587146299 HXTZSURTFRGSJM-PLNGDYQASA-N 388.286 6.218 30 1 GKEF CCCCCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443533 WASBTHFXWWTIBM-HYBUGGRVSA-N 380.484 5.533 30 1 GKEF CCCCCCCCCCC[C@@]1(CCCC)NCCc2nc3ccccn3c21 962988243 XOUZQMDAPJNMIY-RUZDIDTESA-N 383.624 6.786 30 1 GKEF N#CCCCC[C@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@H]2CCCN21 963099451 HIADZMDZJOIWFY-XMSQKQJNSA-N 383.898 5.222 30 1 GKEF N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cccc(F)c3)n2)cc1 1857768476 TVESOFRCVUZDMN-UHFFFAOYSA-N 393.421 5.192 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356527017 SQFQJKZSFOZDJY-ARMPSITESA-N 394.643 7.251 30 1 GKEF CCCCCCC=CCCC[C@@H]1CC[C@@H](Cc2ccccc2)[C@H](CC(=O)O)C1 2356549902 LSRRJJVKMGJGJA-DSITVLBTSA-N 384.604 7.433 30 1 GKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]1CC(=O)O 2356721811 OYRYQNANNSGCDK-VMOSYGLWSA-N 376.537 5.218 30 1 GKEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)c(Cl)cc1Cl 13680825 LGZLUTBIOYIXRU-WDEREUQCSA-N 391.751 5.185 30 1 GKEF N#Cc1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12 26571028 JSONPLZVWQLMKE-LJQANCHMSA-N 381.454 5.699 30 1 GKEF Cc1ccc2c(c1)/C(=N/N=C1\CC(C)(C)Oc3ccc(C)cc31)CC(C)(C)O2 32296513 AFTOQEMNUXGPLZ-FQHZWJPGSA-N 376.500 5.619 30 1 GKEF C(=C/c1ccccc1)\C(=N/Nc1nc(-c2ccccc2)cs1)c1ccccc1 98083240 ULABSVFYLBLJPX-WNNLDBTCSA-N 381.504 6.340 30 1 GKEF CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 198908819 OPALVCWJXNLGNO-QWDSZKNKSA-N 395.499 5.211 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1c2nc2cccc3c2c1CC3 587215931 XBVBJAZMZAHQKT-WGIZHTFPSA-N 397.562 5.879 30 1 GKEF Clc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 653687995 JUHNVVRHLPDZBB-MFKUBSTISA-N 387.870 5.743 30 1 GKEF C=CCO[C@@H]1[C@@H]2c3ccccc3N(C(C)=O)[C@H](c3ccccc3)[C@@H]2C[C@H]1N=[N+]=[N-] 1857758328 PWNCIWLHRJHTFE-WMAOBNEYSA-N 388.471 5.148 30 1 GKEF CCOc1ccc(-c2ccc(C3=CC(=O)C[C@H](c4ccc(F)cc4)C3)cc2)cc1 169341450 YXMUIOLUHKLOCJ-HSZRJFAPSA-N 386.466 6.422 30 3 GKEF CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@@H]2c1cccc([N+](=O)[O-])c1 6308423 YPBCNLOWIQSSAG-QFIPXVFZSA-N 398.462 5.949 30 1 GKEF CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cccc3ccccc23)n1 40860270 LFIHXMBJXXNNJF-UHFFFAOYSA-N 396.454 5.254 30 1 GKEF CCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC 42988505 VZZSESQGGSXJAA-UHFFFAOYSA-N 384.669 6.887 30 1 GKEF CC(C)CCCCCC/C=C/CCCCCCCCC[C@@H](O)C#CC#CCO 223079479 PQJKCAKDOAODCG-CKUSHTOWSA-N 388.636 6.410 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)[C@H]1C(=O)CC[C@@H](O)C1=O 238780527 DIZDLUFZVXBGIT-XCRVJHMQSA-N 392.580 5.502 30 1 GKEF C[C@@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587189183 ZCDYWNSZTNGIRY-VIFPVBQESA-N 383.295 5.895 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)oc1C(F)(F)F)CC2=O 587464296 NQTGJYAXHDEUGC-IBGZPJMESA-N 393.361 5.039 30 1 GKEF CCCCCCCc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521285 DZHSIAQXPHUHEH-HHHXNRCGSA-N 390.567 6.959 30 1 GKEF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587926889 LZAIQTGWFLYKAP-ZDUSSCGKSA-N 389.377 5.012 30 1 GKEF C=CCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](CO)OC1=O 2356764670 BJKGSKBMMYRSAH-DHIUTWEWSA-N 380.613 6.728 30 1 GKEF C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 13651807 HLKHRSCVXCUAHH-HIYRCXEDSA-N 382.544 5.357 30 1 GKEF CC(C)S/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1 29544465 IBZJXPVBAFEATR-IBGZPJMESA-N 396.585 5.387 30 1 GKEF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H]1C[C@H](O)CC2(C)C)=C\C=C\C=C(/C)CC=O 59211675 FYYDCJDEFSYVOY-PPAOUXOUSA-N 382.544 5.401 30 1 GKEF in-vitro C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(Cl)C(=O)C=C(OC)C1=O 73369295 MHDMYMGQUJRUSW-XLIQEIGGSA-N 376.924 5.350 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O 85544994 FBMLSTIGUMNEJF-KJIUSXDCSA-N 383.620 5.898 30 1 GKEF biogenic,in-vitro N#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1 219525577 DVWYGMBKEOPMLE-UHFFFAOYSA-N 378.884 5.756 30 1 GKEF CCCCCCCCc1ccc(-c2noc([C@@H]3CCCCN3C(=N)N)n2)cc1 299853393 JVEJVYGVMRXTSL-IBGZPJMESA-N 383.540 5.060 30 1 GKEF N#Cc1nc(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587094605 DOLGBPQZFOENQA-UHFFFAOYSA-N 390.674 5.188 30 1 GKEF N#Cc1cccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12 587140614 DNLINOHVVPFMDS-UHFFFAOYSA-N 377.419 5.672 30 1 GKEF CCCCCCCCCCCCCC[C@H]1Cc2c1nc1cccc3c1c2CC3 587214332 RXHRIQVSGQSGGQ-QFIPXVFZSA-N 377.616 8.064 30 1 GKEF C=CCC[C@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587373164 RSNYJPUDVDTVGA-HXUWFJFHSA-N 386.289 5.167 30 1 GKEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1 653767989 VPUFOVKOBSZDKI-OAQYLSRUSA-N 383.499 5.185 30 1 GKEF CCCCCCCCC[C@@]1(CC)NC2(CC2)Cc2ccc(Br)cc21 961613894 IFFYKPNKNIESIR-JOCHJYFZSA-N 392.425 6.873 30 1 GKEF CC(C)[C@@H]1C=C[C@]2(C)Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(O)c3[C@H]2C1 2356458982 XJODSYDWNGXKRJ-GAKIBJFNSA-N 390.479 5.461 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)C1=O 2356600421 LJTSIMVOOOLKOL-JAXLGGSGSA-N 390.564 5.496 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@H]1CC(=O)C=C(C)[C@@H]1O 2356618155 HOMSLHHQMMWTPW-BDYUSTAISA-N 398.631 7.418 30 1 GKEF CCCCCCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(=O)N(C)C 43397079 FYZONGUWDAQAED-YPAWHYETSA-N 383.617 5.464 30 1 GKEF CCCCCC/C=C\CCC[C@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)O)C1 85505957 LSRRJJVKMGJGJA-VRORJFDCSA-N 384.604 7.433 30 1 GKEF biogenic,in-vitro CCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320891 UFPATMBSBDOYME-ZQBFCTGBSA-N 385.548 5.052 30 1 GKEF CCCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC 169622734 KBDLPCRPXREHSX-QNBOAHBYSA-N 376.713 10.331 30 1 GKEF CC(=O)n1c2c(c3ccccc31)OC(=N)[C@H](C#N)[C@H]2c1cccc(Cl)c1Cl 169691217 VHQYNADUZKQZCN-CZUORRHYSA-N 398.249 5.250 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O 2356422384 AYNFEPVYJBGXLS-XSDSUJMHSA-N 396.615 6.408 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@]2(C)[C@@H]1CC[C@]13C=C[C@@H](C[C@@H]12)[C@@](C)(O)C3 2356433467 KFTJQBMBWGAXNI-OGZANOHWSA-N 390.567 5.819 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C)C(C)C 2356654200 WURDLURTNDQONP-VJXMHWMPSA-N 380.616 7.493 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 13743780 KMBJGBORVZMBPG-BKCLIDBKSA-N 378.512 5.494 30 1 GKEF N#Cc1c(-c2ccc(I)cc2)[nH]c2ccc(F)c(Cl)c12 587631213 XWHUVYZYIKDDRJ-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(Br)cc1Cl 587900589 NKIIHHUEYCLZRS-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2ccccc2c1O 587909851 APVKCLWTVOXEHL-UHFFFAOYSA-N 387.660 5.370 30 1 GKEF N#CCCCCC[C@@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21 3794265 ZCAWQYPULFAEEX-SANMLTNESA-N 395.506 5.714 30 1 GKEF CCCCCCCCCCCCC(=O)N[C@H](CCCC)CCc1nn[nH]n1 36144459 KJTSCQQCIDOURQ-LJQANCHMSA-N 379.593 5.118 30 1 GKEF C=CC(C)(C)[C@@]12CCN(C)[C@@H]1Nc1cc(Br)c(CC=C(C)C)cc12 38426266 FGDLDCKUPXVIGT-PZJWPPBQSA-N 389.381 5.495 30 1 GKEF biogenic CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)O 85836308 RQIDQEBURXNDKG-MDZDMXLPSA-N 394.684 9.229 30 1 GKEF endogenous,in-man CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccccc2)C3)cc1 95604210 XIUASRUACSLPOK-JOCHJYFZSA-N 395.531 6.192 30 1 GKEF O=C(c1cccc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633875 MLFHJVOLWYXFRG-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@]23C)C1 2356559919 PIZWFWRAQHQQQV-NDAONFMYSA-N 388.548 5.530 30 1 GKEF O=C(CCCCCCc1nc(-c2ccc(-c3ccccc3)cc2)cs1)NO 13554058 VWBBPADKULAZAT-UHFFFAOYSA-N 380.513 5.476 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCCOC(CO)CO 43393429 QMAKHKFMKHNKIW-KTKRTIGZSA-N 398.672 6.954 30 1 GKEF CCCCCCCCCCCCSC1=C(O)C(=O)c2cccnc2C1=O 43422572 AEEHTIVBBBSVJB-UHFFFAOYSA-N 375.534 5.884 30 1 GKEF CCCCCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N 66113382 GPLVONGJNMXTEQ-UHFFFAOYSA-N 389.587 7.330 30 1 GKEF CCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC 86040171 HGYIREHUWCLKJM-DQEYMECFSA-N 384.689 7.940 30 1 GKEF endogenous,in-man CCCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 101694652 HSLJEUDTPXNFIE-QFIPXVFZSA-N 397.518 6.152 30 1 GKEF CC(=O)OC/C(=C/c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1 103275508 BSAWZSUIMLZPJQ-ZSOIEALJSA-N 383.658 5.476 30 1 GKEF CCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 254134646 LWVFCAZIUFBONI-MCZWQBSQSA-N 386.688 7.882 30 1 GKEF Fc1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1C(F)(F)F 587098075 QSKGRPQBFRRNPR-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF CCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366902 OBQGFODPZLEJRQ-UHFFFAOYSA-N 387.523 7.560 30 1 GKEF C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587375302 KXYPMGMWPWXGAE-KRWDZBQOSA-N 378.255 5.155 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(C#N)cc3)cc1)CC2=O 587469699 ORJCPNDKRBXDMP-XMMPIXPASA-N 399.446 5.715 30 1 GKEF C#CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587480516 KSIWHPIASTXOSR-QHCPKHFHSA-N 386.447 5.216 30 1 GKEF C=C1[C@H]2CCC(=C)[C@@H]2C[C@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C(=O)O)[C@H]2C[C@H]1O 2356424017 OAFBQIVOXWDZOX-BDSSFQDYSA-N 386.576 5.759 30 1 GKEF CCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O 2356628852 IEXIHWCBQMQDHC-UHFFFAOYSA-N 392.668 9.005 30 1 GKEF C=C(C[C@H](O)C(C)=CCC[C@@]1(C)O[C@H]1CCC(C)=CCOC(C)=O)C(C)C 2356647212 FJKRTEHKFZYJAN-RJGXRXQPSA-N 378.553 5.123 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356676983 AJRNPFZYKICTEM-PIJAFBMZSA-N 378.600 7.213 30 1 GKEF CCCCCCCCCCCCN1C(=O)C[C@H]2C(=C(N)Oc3ccccc32)C1=O 206392155 KFCLZZNLMPSBNW-LJQANCHMSA-N 398.547 5.013 30 3 GKEF C/C=C(\C)COc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1 26638988 XNTZPZCWQSHMNB-HQYXKAPLSA-N 384.431 5.562 30 1 GKEF C=C1/C(=C/C=C/[C@@H]2CC[C@H]([C@@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 28009833 JMBSTMSYMXOQCN-RDNVQHDVSA-N 390.608 5.171 30 1 GKEF Cc1ccccc1-c1c(C#N)c2cccc(Cl)n2c1NCCc1ccccc1 36185188 FELQIILXVZHWOL-UHFFFAOYSA-N 385.898 6.094 30 1 GKEF Cc1cc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)ccc1N(C)C 36382780 GPFXAYVZWXPXBV-SAHVJUDOSA-N 391.518 6.530 30 1 GKEF CCCCCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O 43422620 YMEXRAQNYJEAME-UHFFFAOYSA-N 386.573 5.928 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 53230859 GZDQOLCVFYDMOU-UHFFFAOYSA-N 384.395 5.491 30 1 GKEF CCCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 100894526 OMMIXUNTMPWUHP-QHCPKHFHSA-N 382.525 5.765 30 1 GKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(Cl)cc1 103272903 YRKYRMGIQBXITH-FLFQWRMESA-N 386.278 5.971 30 1 GKEF CCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 254088402 LRKBTRNJFNIXMH-WJCWBEBSSA-N 382.588 6.450 30 1 GKEF CCCCCCCN1C=C/C(=C/C=C2\C(C)=Nc3ccccc32)c2ccccc21 367729166 GQKYDQANSJEMTD-SWRBISBUSA-N 382.551 7.564 30 1 GKEF C[C@@]1(c2ccc(N=[N+]=[N-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337991 QDVFXAAZMCHIMD-IRLDBZIGSA-N 389.386 5.747 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccccc1C#N)CC2=O 587468168 IQRRTICONVGOAB-VWLOTQADSA-N 383.447 5.125 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3c[nH]c4ccc(Br)cc34)[nH]c12 587623760 ORLCPIKUFSLPDX-UHFFFAOYSA-N 384.664 5.912 30 1 GKEF C=C1C[C@@H]2[C@H](OC(=O)CC(=O)OC)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@]23CC[C@H]1C3 2356717468 SKPFMEIKMTZMSG-LRYMDUPTSA-N 388.548 5.060 30 1 GKEF CC1=C[C@@H]2C[C@](C)(CCCc3ccoc3)OC3=C(C)C(=O)C[C@@]32[C@@H]2[C@H](C)CC[C@@H]12 2356799539 UNZUCOIUZQWVFV-SYMNNGKTSA-N 394.555 6.253 30 1 GKEF Cc1ccc([C@H]2C/C(=N\OCc3ccccc3)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1 43120426 DXXNLEIMZJWKNX-KDSJDLIYSA-N 398.550 6.288 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCO[C@@H](C(C)=O)[C@@H](O)CO 43226639 JVZYCRIMJHGJCC-TZFKZXSBSA-N 384.601 5.351 30 1 GKEF C=C[C@@H](C1=C(O)O[C@@](CCC)(CCc2ccccc2)CC1=O)c1ccccc1 100785329 OLPXRLHNRXBKGE-BWKNWUBXSA-N 376.496 5.887 30 1 GKEF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CC#N)[C@@H]2[C@@H]1O 299819865 BOISHEZGSCKLDU-APIYUPOTSA-N 387.608 5.163 30 1 GKEF C=CCc1cccc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c12 587189537 AXYIDEKRABSFFL-FQEVSTJZSA-N 377.488 5.248 30 1 GKEF CCCCCCC[C@@H](C[C@H]1NCC(C)(C)c2ccc3c(c21)OCO3)SC 963390848 NNUJNYVZBKEOHY-FUHWJXTLSA-N 377.594 5.819 30 1 GKEF N#Cc1ccc(N2CCCc3c(-c4cccnc4)cccc32)cc1C(F)(F)F 1857578916 OMPAFZVNLWXFCS-UHFFFAOYSA-N 379.385 5.723 30 1 GKEF CC=C(C)C(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@@]41CO1 2356614318 PTUVROGNDVHDLC-CYSCNFQBSA-N 386.576 5.678 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C 2356689493 LEVNBGHUACPQRB-SBPVGGQCSA-N 398.631 6.296 30 1 GKEF COc1cc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc(OC)c1OC 61948115 AEXBWAMJKNUJGN-LSCVHKIXSA-N 394.448 5.057 30 3 GKEF Oc1[nH]c2ccc(Br)cc2c1/N=N/C(S)=N/c1ccc(F)cc1 13125780 PSCATEPWKBMJOU-QZQOTICOSA-N 393.241 5.476 30 1 GKEF C=CC[C@H]1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493635 NYVPFFGPGWDQNH-GOSISDBHSA-N 391.511 6.378 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 13520584 JPMBLPVHJHQFHR-HKGZJRCASA-N 386.539 6.019 30 1 GKEF CC1(C)CCc2cc(/C=C/C(=O)c3cc4c(cc3O)OC(C)(C)CC4)ccc2O1 15262052 BQMZTQFILQAXNK-FNORWQNLSA-N 392.495 5.496 30 1 GKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC=C(C)C)C[C@@H](O)C[C@@H]1O 33820635 NKUWZTDZPOACGI-AVJTYSNKSA-N 398.631 6.510 30 1 GKEF C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCCCC 71318795 SMWCGLYZCKMBEZ-IAPPQJPRSA-N 378.644 9.127 30 1 GKEF Cc1ccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc2c1 73224512 FNHVVOQXBBHWBP-SNAWJCMRSA-N 392.705 5.917 30 1 GKEF CCCCCCCCSC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169363156 UWCTZFQYUZBQHO-BNIPVMHSSA-N 382.610 6.075 30 1 GKEF N#Cc1ccccc1SC1=C(O)C[C@H](c2c(Cl)cccc2Cl)CC1=O 299824139 AYRNGMFSOUXWOQ-LBPRGKRZSA-N 390.291 5.873 30 1 GKEF N#Cc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1C(F)(F)F 586901566 NILFHKKJHDSZLM-UHFFFAOYSA-N 377.325 5.113 30 1 GKEF CCCCCCCCCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099572 NHUDZDGHTRLDFG-UHFFFAOYSA-N 385.551 7.438 30 1 GKEF CCCCC#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587604759 YAUTYXMERNUSNK-OZXSUGGESA-N 398.458 5.637 30 1 GKEF C=C(C)COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587795166 QUJGEUWONFPYQL-ZUOKHONESA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CSc2ccccn2)cc1 587919800 XFIMCDCUWAPILK-UHFFFAOYSA-N 393.895 5.118 30 1 GKEF CCCCCCCCCCCCNc1cc(C)nc(NCCCN(C)C)n1 1772584631 XZYBAMYCUZIHTI-UHFFFAOYSA-N 377.621 5.481 30 1 GKEF CCCCC=CC#CC#CCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 2356665656 BNUXTDGKOZEKSI-RPWUZVMVSA-N 386.576 5.565 30 1 GKEF CC(C)(C)CC(NC(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 68574965 JFJQHVRUBRYYRU-UHFFFAOYSA-N 389.311 5.352 30 1 GKEF biogenic CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1 148438217 HXWPDMXVVXCNPZ-IBGZPJMESA-N 383.540 5.060 30 1 GKEF CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)O 166297998 BLZVSNKEVRUFLF-NXVVXOECSA-N 394.684 9.229 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc2c1 587085585 VJNWJIFCYYXENN-UHFFFAOYSA-N 383.636 5.066 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C1CCCC1)([C@H](C#N)c1ccccc1)CC2=O 587469764 PGMYLKYWSOKOFA-BWKNWUBXSA-N 389.495 5.546 30 1 GKEF O=C(c1c(-c2ccccc2C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587633722 KPPGYSPWJVGCIJ-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF N#CC[C@H]1c2ccc(Cl)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc12 28959382 CQLVRVGGQWQYDB-PZJWPPBQSA-N 390.874 5.022 30 1 GKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)C4CC4)c3)ccc21 84740033 SQGNWPWTSKHMHD-GXDHUFHOSA-N 394.474 5.576 30 1 GKEF COc1cc2cc(-c3cccc(C(C)(C)C)c3)nc(C/N=C(/C)N)c2cc1OC 95559588 NDIQXJDSSGYWKB-UHFFFAOYSA-N 391.515 5.094 30 1 GKEF O=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCN1 103171459 FWNBOUXIDQPHIJ-UQQQWYQISA-N 396.934 5.773 30 1 GKEF Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(C)cc3)N2C)cc1 103285032 NXHDXUURYXNKSR-MKPDMIMOSA-N 398.550 6.384 30 1 GKEF CCCCCCCCCCCCOC(=O)c1ccc(OCc2ccccc2)cc1 169342417 GALZJMUIVBBAOR-UHFFFAOYSA-N 396.571 7.343 30 1 GKEF CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1 169346530 LRUPKZIPKUEIET-CCEZHUSRSA-N 391.467 5.093 30 1 GKEF CCCCCCCCCCC/C=C/CCCC/C=C\C=C/C(=O)NCC(C)C 195767857 KDMZDJSBTQFEKT-VBKLHZPKSA-N 389.668 7.909 30 1 GKEF CCCCCCCC/C=C\CCCCC[C@H](O)C[C@@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473120482 DBPNVMLJLQNPAA-OTQUJACUSA-N 394.596 5.858 30 1 GKEF Cc1cc(Cl)ccc1OCCCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587067207 YRIBMZWTRJDYQE-UHFFFAOYSA-N 393.796 5.427 30 1 GKEF CCCc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569483 LRTQTGXGSKBIOO-RDGATRHJSA-N 399.446 5.115 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(=O)c2ccccc2C)c1 587902024 FTZGGYCHWRRCOM-UHFFFAOYSA-N 390.866 5.296 30 1 GKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O 2356486273 LTDDELFZQAJPOQ-XBBIOOTJSA-N 396.615 6.408 30 1 GKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H]3COC(C)(C)O3)CC[C@]21C 2356655542 GFZYQMFUZFAJJA-GLHKQHFESA-N 376.537 5.172 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)C2 2356797482 NZEYJTKCUDRZMA-KWQAVONMSA-N 395.587 5.527 30 1 GKEF CC(C)(C)c1ccc(Oc2ncccc2/C(=N/O)Nc2cccc(F)c2)cc1 72186362 WFUDFQKIUIIFRV-UHFFFAOYSA-N 379.435 5.558 30 1 GKEF CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](C=O)CC[C@H]21 95603198 PFXQODKAWDAKED-MMSALSPUSA-N 394.555 5.730 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(C)C 587523180 NVASVZHPZQICBC-XMMPIXPASA-N 376.496 5.788 30 1 GKEF N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(CCCc2ccccc2)c1N 1857637870 DYTGIBNJQCKCAJ-UHFFFAOYSA-N 377.491 5.909 30 1 GKEF CC(C)(Cc1ccc2ccccc2c1)NCCCOc1cccc(Cl)c1C#N 28564678 XJFHSDFNPRKVBK-UHFFFAOYSA-N 392.930 5.745 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(C#N)cc1N[C@@H]2c1c(F)cccc1Cl 43019059 ZQECCHNBLBBQKT-OAQYLSRUSA-N 395.865 5.573 30 1 GKEF CSc1ccc(Oc2ccc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)cn2)cc1 72181935 YXKRBLXXTAWQEZ-RDJZCZTQSA-N 399.560 5.536 30 1 GKEF C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccccc2C(=O)O)o1 96272585 QZCBEFNXLHNKQA-WSDLNYQXSA-N 377.425 5.091 30 1 GKEF CCCCC/C=C/C/C=C/CCCCCCCC(=O)C[C@]1(O)CC=CC(=O)C1 238744785 WJPADRNSDTUHPK-BBFBSBRWSA-N 388.592 6.409 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2c1 587049225 DUHPCVGEFQVCCC-UHFFFAOYSA-N 397.663 5.308 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1ccc(OC)cc1Cl)CC2=O 587463790 ZWNZONSAVRGNKZ-JTSKRJEESA-N 399.874 5.038 30 1 GKEF N#Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCCCC1 587515547 USCZMUFZSKRILR-XMMPIXPASA-N 386.495 5.134 30 1 GKEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCN(C(C)C)C(C)C 1846809 CQPLCYXDSOOQBU-JJIBRWJFSA-N 381.516 5.193 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C(S)=N/[C@H](C)CO 13760068 YXUBMIPIMPHDIW-FQPARAGTSA-N 377.638 6.841 30 1 GKEF O=C(/C(=C/c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 27555361 GECXSRKCDZVKNO-YYADALCUSA-N 397.518 5.585 30 1 GKEF COc1ccc(/C=C/C(O)=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1 101492699 QDHOBRGKNGXGHG-WRGIDJRXSA-N 376.452 5.366 30 1 GKEF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587109425 PJFGNROOYJQVII-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)coc2c1 587279054 YUVWRPATCAHPEM-UHFFFAOYSA-N 392.754 5.357 30 1 GKEF C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c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c2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1 27331454 GFAFSCXGLIXHFV-JRYDFKMLSA-N 392.587 5.649 30 1 GKEF CCCCCCCCC/C=C\CCCCCCCNS(=O)(=O)NCCC 44018496 FLGBITCLLJQKAX-SEYXRHQNSA-N 388.662 5.858 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12 85763313 LAZCSNKWIGCJET-PWAGRJGVSA-N 380.484 5.150 30 1 GKEF biogenic O=c1ccc(/C(=N\C2CCCCC2)c2ccccc2O)cn1C1CCCCC1 169699097 JINIQSAMJVTTDK-OCOZRVBESA-N 378.516 5.229 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2c1 587157599 BRDHONAPHRPSKB-UHFFFAOYSA-N 375.790 5.374 30 1 GKEF CC[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341328 WVZCANPIEIBZEM-VWNXMTODSA-N 387.410 5.067 30 1 GKEF CCCCCCCOc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441740 MAFJWPKSPWXHLO-PXDATVDWSA-N 394.511 5.707 30 1 GKEF CCCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817290 BGSHAMAGIBSLDO-VQIMIIECSA-N 398.404 7.084 30 1 GKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(c2cc(C)oc2C(F)(F)F)N1 962947817 KJULTCNXILUTKG-ZUOKHONESA-N 387.405 5.170 30 1 GKEF CCCOc1ccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)c1 963183352 BIEUSFQSXHBGRR-AZGAKELHSA-N 398.506 5.393 30 1 GKEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356549263 WSUJLSJWQGZXKI-BDTNDASRSA-N 382.585 5.834 30 1 GKEF CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)c(O)cc21 13815302 COJYSQDHRBWLLU-JXMROGBWSA-N 378.468 5.336 30 1 GKEF CCOC(=O)[C@@](C)(C#N)[C@@H](c1ccccc1SC)c1cccc2ccccc12 28865713 PTJROIWCFDPTEE-VWNXMTODSA-N 389.520 5.787 30 1 GKEF C=CC[C@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O 40916177 OKENEFVVCRNONQ-QJQLDHQBSA-N 380.528 5.516 30 1 GKEF CCCCCCCC(=O)O[C@H]1CC[C@H](O)C[C@H]1OC(=O)CCCCCCC 43382012 WQFLVCKBJZBGQQ-SLFFLAALSA-N 384.557 5.076 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)cc1 43706029 DLODVXFLHUXLID-UHFFFAOYSA-N 389.624 7.625 30 1 GKEF N#Cc1c(O)c2c3ccccc3n(Cc3ccccc3)c2c2[nH]c3ccccc3c12 45349038 WTLGAQQOMJFDNE-UHFFFAOYSA-N 387.442 6.055 30 1 GKEF CC(C)(C)CC(NC(=O)Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 68574982 QKDVMRDSODMOBZ-UHFFFAOYSA-N 392.290 5.386 30 1 GKEF biogenic CC#C[C@H](CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 71332597 KJKPJGXGFQYFKV-GFCCVEGCSA-N 383.753 5.128 30 1 GKEF CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)O 238774434 LGCPAGYPUFWEBQ-ZWKOTPCHSA-N 386.529 5.042 30 1 GKEF CCCCCCCCOc1cc2nc(C3=CCCC3)[nH]c2cc1Br 586883746 LDTLFBRMIBCKIT-UHFFFAOYSA-N 391.353 6.632 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446425 WPTMZKDSMJFNOC-VXKWHMMOSA-N 386.576 6.902 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(C(F)(F)F)ccc1C(F)(F)F 587913872 LXGHDNQDIGGDKY-UHFFFAOYSA-N 392.726 5.980 30 1 GKEF C#C[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 621478135 CDKOSRIEWLBWQI-VFBNPYHBSA-N 384.604 5.337 30 1 GKEF C=CCOc1cc(Cl)c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1OC 963100826 JRNACUYDILAPEV-OPAMFIHVSA-N 387.882 5.162 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C=CC(C)=O 2356310915 UXCSKYOVTMWKGW-GIALRWNJSA-N 398.543 5.766 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356391050 IFGKWQQLRNDJQF-MSWCIOCPSA-N 396.659 7.310 30 1 GKEF CCCC[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356800154 PSSRGSRKKOYZPL-MOPGFXCFSA-N 379.585 5.955 30 1 GKEF C=CCC=CN(C)C(=O)CCCCCCCCCCC=C[C@@H]1CSC(C)=N1 2356810558 AYRWEQNQZDTIDT-JOCHJYFZSA-N 390.637 6.526 30 1 GKEF CC[C@H](C1=C(O)O[C@](Cc2ccccc2)(c2ccccc2)CC1=O)c1ccccc1 6412065 ZVZAQLHSRCHCAG-HOFKKMOUSA-N 398.502 6.077 30 1 GKEF O=C(O)CCCC#CC#CCCCCCCCCCCCCCc1ccco1 6536698 TUQJMXYGPHWZQQ-UHFFFAOYSA-N 384.560 6.765 30 1 GKEF biogenic CCCCCCCCCCCCCCN[C@@H]1CCC[C@@H](P(=O)(O)O)C1 36178449 GFAWKWDBAGVYFO-WOJBJXKFSA-N 375.534 5.766 30 1 GKEF in-vivo C=CCCCCc1ccc(/C=C2\N=C(c3ccc(CCCC=C)[nH]3)C=C2OC)[nH]1 39141597 LPBHZZZFPCPYQI-ULJHMMPZSA-N 389.543 6.124 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 49034007 WXBPEUBAFFZMKT-UNHCIYNOSA-N 389.326 5.872 30 1 GKEF N#CCCc1ccc(OCc2cc(-c3cccc(F)c3)c3ncccc3c2)cc1 58582880 JAEWRBICXOTWPT-UHFFFAOYSA-N 382.438 6.076 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@H]1CC[C@H]2C=O 103243329 HGOFRFROKBOJJV-NFRXVNIOSA-N 386.576 6.502 30 1 GKEF CC(C)N(C(=O)C1=CC[C@H](C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O 103267232 FEVLMFGWDZJJSY-HNNXBMFYSA-N 387.545 5.332 30 1 GKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 104048054 OCISQMWGAJGMFY-PPYVPLSBSA-N 385.529 5.558 30 1 GKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@@H]2c1ccc(F)cc1 299858052 PWTZBRLIIHMMQK-HXUWFJFHSA-N 378.472 5.492 30 1 GKEF CCCCCCCCCCN1C=CC(=CC=C2N=c3cc(C)c(C)cc3=N2)C=C1 377397173 ACMWTPLONPEZII-UHFFFAOYSA-N 389.587 5.808 30 1 GKEF CCCCCCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3 473155046 ONJPPVJKBPYIIQ-UHFFFAOYSA-N 379.500 5.448 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1cccc(F)c1 587625223 CFEDRBGYCXQFFY-UHFFFAOYSA-N 375.287 6.244 30 1 GKEF Cc1ccccc1C1CC2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963190288 DZBMOKFHHLVSNY-YJPOWDFOSA-N 378.519 5.891 30 1 GKEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OCCCC)c(OC)c1 1857584010 MGEVYXUYSNLFOQ-UHFFFAOYSA-N 382.500 6.132 30 1 GKEF O=C(/C=C/c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857593483 ZCMNPWDYBYIXQC-CSKARUKUSA-N 395.886 6.440 30 1 GKEF CCOc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2Cl)c1C#N 1857634305 VGDOYWOGKICUGM-UHFFFAOYSA-N 375.280 6.054 30 1 GKEF C=C1C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H]1CC2(C)C 2356635109 UROUQCIZHRJMJV-YUMYIRISSA-N 382.500 5.102 30 1 GKEF CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)CO 2356729472 JQVNCYNADFKYNN-QLBJFCOMSA-N 384.560 5.195 30 1 GKEF C=C(CCCCCCCCCCCCC)CCCC(=O)OC=CCOC(C)=O 2356730732 DNMGXMJBUOJKLE-UHFFFAOYSA-N 394.596 7.034 30 1 GKEF Cc1ccc(-n2nc(C)c(/C=N/c3nc4ccc(Cl)cc4s3)c2O)cc1 13601845 DIQFOTGUKJDZEA-UFFVCSGVSA-N 382.876 5.208 30 1 GKEF O=C1c2ccccc2N[C@H](c2ccccc2)N1/N=C/c1cccc2cccc(O)c12 49799682 FEGGRIGYDRRYFH-RGXRWQALSA-N 393.446 5.146 30 1 GKEF C=CCCN1[C@@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 100759007 DRMPTYGHVVOKIF-FGZHOGPDSA-N 383.482 5.642 30 1 GKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2ccccc2)C2CC2)=C(O)O1 100785552 HPVOHPSQQAIKAW-OZXSUGGESA-N 390.523 6.111 30 1 GKEF CC(C)(C)c1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cc1 587622882 ISJLVPGBQRHMRQ-UHFFFAOYSA-N 393.288 5.643 30 1 GKEF COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1CC1CCCCC1 1772588391 LXUAEEIMSVKWHV-UHFFFAOYSA-N 376.456 5.031 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@]1(C)C3=C(C[C@]21C)C(=O)C=C(NCC(C)C)C3=O 2356798268 PBEVYLRBTFIWKE-ZBCONREDSA-N 381.560 5.137 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3cccc(C)c3)=CN2Cc2ccccc2)cc1 199716228 MPVVXAKDQWJEST-RUZDIDTESA-N 383.491 5.561 30 3 GKEF CCCCCCCCC[P@](=O)(OCC)OCN1C(=O)c2ccccc2C1=O 43871965 COJDHUOVUZNXTR-MHZLTWQESA-N 395.436 5.237 30 1 GKEF CCCCCCO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@@H](CCCCCC)O1 103170385 FDPUNORFBIMAJR-YADHBBJMSA-N 379.585 5.260 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C3)[C@@]12N1CCCC1 169345561 DXTLFZXZNFQYGT-JMAOBZJLSA-N 383.535 5.451 30 1 GKEF CCN(CC)c1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1 653699607 NRJIPEVQLIWQAB-YJKAXRSRSA-N 391.511 5.467 30 1 GKEF Cc1c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2ccccc2n1C 963196781 RCGLHURQCSDWDN-XNMGPUDCSA-N 391.518 5.699 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\c1ccc(C#N)cc1 38331889 CCIZUFAGCXGPPQ-CIAVDKOUSA-N 399.534 5.564 30 1 GKEF Cc1c(Nc2c(C#N)cncc2-c2cccc(CN(C)C)c2)ccc2[nH]ccc12 45260724 GQDKNFXTRUBAEB-UHFFFAOYSA-N 381.483 5.215 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)c2ccccc2)cc1C 72184706 IZJBISRYGOAVHY-FLFQWRMESA-N 393.512 5.485 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc(CC(C)C)cc3)cc2=O)C(CC)(CC)C1=O 102255169 VYCHWDPHRUVYJW-UHFFFAOYSA-N 394.511 5.825 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCO 238753015 YOFKLPFLBKJWNZ-VWLOTQADSA-N 384.689 7.942 30 1 GKEF CCCCCCCCCCc1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099712 SXQOXSZYXFLPIE-UHFFFAOYSA-N 399.578 7.746 30 1 GKEF C=C(C)COc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791231 JPEHEDULKVAKKI-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF COc1ccc(C2(c3nc4cc(C#N)cc(Cl)c4[nH]3)CC3(CCC3)C2)cc1 587938715 ZECACBFSKTTXLF-UHFFFAOYSA-N 377.875 5.347 30 1 GKEF COc1ccc(-c2cncc(C#N)c2Nc2cc(C)c3[nH]ccc3c2)cc1OC 40429036 IZWBUZBLTONUFH-UHFFFAOYSA-N 384.439 5.171 30 1 GKEF CN(O)C(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 43061551 CNVPEGYNOSYQRA-UHFFFAOYSA-N 389.499 5.579 30 1 GKEF CCCCCCCCCCc1ccc(CNc2ccc(C(=O)OCC)cc2)cc1 43706160 WAAPJOADVFRISG-UHFFFAOYSA-N 395.587 7.159 30 1 GKEF CCCC[C@@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2 66148058 CSXNBLNPQHJLEI-NOZRDPDXSA-N 399.446 5.119 30 1 GKEF CCCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC 71295503 DINADOALSXFZNU-KNTRCKAVSA-N 395.631 8.126 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(F)cc3)C[C@]21C 253975232 MIIXBLFYUHDLDE-ODXKGFOESA-N 390.498 5.090 30 1 GKEF C=CCc1cccc2nc(-c3cc(Br)c4c(c3)ncn4CCC)[nH]c12 587003661 LPHKPWNUGBYLTQ-UHFFFAOYSA-N 395.304 5.481 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587641666 OCSIBTBPRHDYML-SSDOTTSWSA-N 387.270 6.081 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC=C[C@H]1CC(=O)O[C@@H]1O 2356559112 XTEVJRPFNKUSAA-ADOUWIFLSA-N 386.576 5.949 30 1 GKEF CN(C)c1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 5596358 IKNKJIBCKVHFEA-SDNWHVSQSA-N 379.544 5.949 30 1 GKEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc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c1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911102 VXIZRCZIYBSZTQ-QFIPXVFZSA-N 382.548 5.510 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C(=C/c3ccc(F)cc3)c3cccs3)nc2c1 587164492 SGCHNXCRPGAZLP-OVCLIPMQSA-N 379.847 5.877 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587527908 XUKDQXMNEBTELG-HSZRJFAPSA-N 398.631 7.990 30 1 GKEF Cc1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1Cc1ccccc1Cl 587633075 QKKWMNHSNKNEDT-UHFFFAOYSA-N 377.850 5.966 30 1 GKEF N#CC[C@@]1(c2sccc2-n2cccc2)NCCc2c(Cl)cc(Cl)cc21 963118311 FKMRGQFQHLGBNK-LJQANCHMSA-N 388.323 5.149 30 1 GKEF CO/N=C(/c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C(C)C 1772588484 WXQGYKDMBZIRKU-DDZTZWTGSA-N 399.575 5.911 30 1 GKEF CC(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)c1 1772643559 GXEKAZRRNJRCGP-UHFFFAOYSA-N 393.450 5.065 30 1 GKEF Clc1ccc(-c2csc(N/N=C/CSc3ccccc3)n2)c(Cl)c1 1857548224 SEWMCYRCCHOLFW-DNTJNYDQSA-N 394.352 6.307 30 1 GKEF O=C(NO)c1ccc(CN2c3ccccc3Sc3cccc(Cl)c32)cc1 1857551970 GAIGKUDLNACOSE-UHFFFAOYSA-N 382.872 5.262 30 1 GKEF COC(=O)[C@H](C)C[C@H]1[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@@]1(C)C=O 2356404998 CYKCDIFKAFHNBW-ZYFQNZKJSA-N 390.608 6.050 30 1 GKEF C=C1C[C@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C1CCCC1 2356682155 GIVMAFRVDUFMPC-OFPZQVBKSA-N 386.620 6.276 30 1 GKEF O/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc12 26574163 PJOLPYOKIFEAAE-FQNOVECQSA-N 399.469 5.635 30 1 GKEF CCCCCCCC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 43260210 ULWNKRZBEQGCRF-VUIXKVIHSA-N 384.648 7.885 30 1 GKEF Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(Oc2cccc(C(C)C)c2)n1 72102871 KABQTGRMHLWSSD-FLFQWRMESA-N 379.460 5.167 30 1 GKEF COc1ccc(Br)cc1/C=C/C(=O)c1ccc2ccccc2c1O 96923910 NCTUZGOXEVVJAS-JXMROGBWSA-N 383.241 5.213 30 1 GKEF CCCCCCCCCCC[C@@H](CCOc1ccc(C(=O)O)cc1)N=[N+]=[N-] 169347663 CHLNBUAHWWAENI-IBGZPJMESA-N 375.513 6.754 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl 195357536 WXBPEUBAFFZMKT-ZFTHGZBJSA-N 389.326 5.872 30 1 GKEF O=C(NO)[C@@H](c1ccccc1)c1c(-c2cccc3ccccc23)[nH]c2ccccc12 299859430 HWTZEFZZYJYWAH-QHCPKHFHSA-N 392.458 5.625 30 1 GKEF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587068451 ATDVWQUUFPSMQC-JTQLQIEISA-N 391.780 5.483 30 1 GKEF CCCOc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587906932 ZLSFEOGKUQEBGQ-UHFFFAOYSA-N 376.883 6.204 30 1 GKEF CCCCCCCC[C@@H](CCC(C)C)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356293763 PKZFUXLJTDYWRT-VXKWHMMOSA-N 389.604 6.227 30 1 GKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@H]12)C(C)C 2356440464 CSRCULPUKGHSCS-LAJWTGRJSA-N 396.659 7.619 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356735843 UVAVWWCPGAHKIW-BGNUXCDESA-N 394.643 7.539 30 1 GKEF CCCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1 28822606 QYVRBRNOALCYIZ-UZYVYHOESA-N 392.659 6.274 30 1 GKEF CCCCCCCN1CCC(CCNc2ccnc3ccc(OC)cc23)CC1 49917859 FYIWSGCOIANIPZ-UHFFFAOYSA-N 383.580 5.728 30 1 GKEF O=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2)CCN1 103170778 XHLDCQFSHCDMNU-HIXSDJFHSA-N 378.944 5.634 30 1 GKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 103995717 CAWQJFIIIVGPRA-UUZBPDLYSA-N 385.529 5.100 30 1 GKEF C[C@H]1CCC[C@@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1 139418038 JUFWFSABMFTGBO-CALCHBBNSA-N 395.510 5.413 30 1 GKEF N#Cc1ccccc1SCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586964696 KBDFRYLJMWYFSK-UHFFFAOYSA-N 383.782 5.279 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(-c3cccc(C#N)c3)cc1)CC2=O 587467037 BUICWJVDJNSLSO-AREMUKBSSA-N 397.474 5.764 30 1 GKEF CCCCOc1cc(C(F)(F)F)ccc1C#Cc1cc(Cl)ccc1OC 587913716 DKKNPGDUEMWCGK-UHFFFAOYSA-N 382.809 5.946 30 1 GKEF C=C(CCC=C(C)CCC=C(C)C)[C@H](O)CC[C@@H]1CC[C@H](C(=C)C(=O)O)OC1 2356505346 BEXXZLMMUYOWJQ-DNVJHFABSA-N 390.564 5.593 30 1 GKEF C=C1CCC[C@]1(C)[C@@]1(C)CC=C(C)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356606102 CQYQYLTUEUYDPJ-NHTMILBNSA-N 382.500 5.516 30 1 GKEF CN(CC#CCCC1(c2ccccc2)SCCCS1)CCc1ccccc1 13821803 MGIPOGCRVBAAOF-UHFFFAOYSA-N 395.637 5.668 30 1 GKEF C=C[C@H](c1ccccc1)[C@H]1C(=O)C[C@@](CCC)(CCc2ccccc2)OC1=O 18210226 VFCHVPBTEPFPKS-NMVJMZGASA-N 376.496 5.260 30 1 GKEF CCCCCCCCCC[C@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC 36349429 FQEAXLAJANPLEP-KRWDZBQOSA-N 379.541 5.818 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)C1=CS[C@@H]2CC(=O)N12 43382048 VWMDUBJGANMPCV-OAQYLSRUSA-N 395.609 6.158 30 1 GKEF FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccccc1Cl 71333402 SFGKIRDDMRJGHW-OYKKKHCWSA-N 385.176 5.183 30 1 GKEF C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC(C)(C)C1 72181825 LISPIPOFLNQHPX-UONOGXRCSA-N 389.446 5.092 30 1 GKEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)cn2)c1 72184374 ZQPWTIFAYNBTOL-IEBWSBKVSA-N 381.520 5.431 30 1 GKEF O=C(C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccccc1 96911286 GNMNVXVKNYTMRF-UHFFFAOYSA-N 393.466 5.120 30 1 GKEF C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C/2C 195211615 GSGDDCHLPXMRAC-FQZCXHKPSA-N 382.500 5.372 30 1 GKEF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 586969779 YEOINFAPIDBLLI-UHFFFAOYSA-N 386.864 5.411 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1-c1cccc(C(=O)O)c1 587899539 FGZXCKIXILYPJL-UHFFFAOYSA-N 376.839 5.422 30 1 GKEF CCCCCCCCn1cc(CNCC2C[C@H]3C[C@@H]3C2)c2ccc(OC)cc21 1857634543 NWPXIWAZODFGHT-SFTDATJTSA-N 382.592 6.146 30 1 GKEF CCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356317496 WIGTZVOQGIFMAV-SMSBTCCDSA-N 386.576 6.010 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C2OC(C)(C)N=C2C=C(OC)C1=O 2356798539 SQDJTVLQQBARPU-VGUPLNMOSA-N 397.559 5.750 30 1 GKEF O=[N+]([O-])c1ccc(C(=NNc2ccc(Br)cc2)c2ccccc2)cc1 2356808839 AKOBTKWDBHPSSA-UHFFFAOYSA-N 396.244 5.222 30 1 GKEF CC(C)CC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C 2356830554 JJPLZBSDXWXGIY-HVRUXWTISA-N 394.599 6.487 30 1 GKEF C=CCOC(=O)N1CC[C@H]2C[C@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12 102855166 OOIBKSKXZOAFFJ-KXBFYZLASA-N 387.401 5.929 30 3 GKEF CCCCCCCCCCCCCCNC(=O)Nc1c(CC)cccc1CC 14234050 WAKNUPIFIDGJAQ-UHFFFAOYSA-N 388.640 7.634 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@@H]2[C@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 49089338 HLFBNIXRCOXEDP-FATVKVNYSA-N 396.534 6.061 30 1 GKEF CC1=C(O)O[C@H](/C=C(\C)CCC/C(C)=C/C=C/C(C)=C/CCc2ccoc2)C1=O 103625189 WIWSIXYWDQBGIK-JPJVSDILSA-N 396.527 6.535 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 103993431 MZRDGIZFSOSOFS-XXBRTLJISA-N 383.488 5.180 30 1 GKEF CC1=CC[C@H]2[C@@H](C=C[C@@H]3[C@H](C)/C=C\C=C\[C@@H](C)OC(=O)[C@H](C)C(=O)/C=C(\O)[C@H]23)C1 238785735 MHXKMAAKEHGISP-MROKOONJSA-N 396.527 5.102 30 1 GKEF Fc1c(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1F 586900989 HHUUWAYKMNRORF-UHFFFAOYSA-N 399.194 5.263 30 1 GKEF C=C(Cl)COc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587461008 VUMRTQWBFKGUTK-QFIPXVFZSA-N 386.875 5.357 30 1 GKEF CCCCCCCCOC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525837 VLGQMDWDGBAEEN-DEOSSOPVSA-N 386.532 5.583 30 1 GKEF C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@H](CC[C@](C)(C=C)[C@H]1N=C)C3(C)C 2356485602 MZBHKWHZOFBSGI-UOQJGJCTSA-N 390.571 5.782 30 1 GKEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3c(C)noc3C)c2)n1 29125532 DPLUKMMRMOVPQW-UHFFFAOYSA-N 395.384 5.333 30 1 GKEF C=CC[C@@H](CC[C@@]1(C)C[C@@H]1[C@H]1C[C@@H]1CC/C=C\[C@@H]1COC([C@@H]2C[C@@H]2C)=N1)OC 29562305 QVPJDYOUJYCRND-SNVMEHMWSA-N 385.592 5.810 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@H](C)C(=O)c1nc2cccnc2o1 34803384 XQOJMGIYYNNYFD-XPTLAUCJSA-N 398.591 7.689 30 1 GKEF N#Cc1ccc(N2CCN3C[C@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1 36271443 KFAMKAYPLHSCFI-FTJBHMTQSA-N 393.534 5.043 30 1 GKEF N#Cc1ccc(N2CCC(c3cn(Cc4ccccc4)c4ccccc34)CC2)nc1 40428698 UHDWNJLWTHGBCP-UHFFFAOYSA-N 392.506 5.340 30 1 GKEF COc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O 45394179 OITQYDGXLMDJCV-OEAKJJBVSA-N 383.491 5.150 30 1 GKEF O/N=C(/c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CC=CCC1 72182906 LRVOUJGPWURLLT-BZZOAKBMSA-N 385.423 5.171 30 1 GKEF CCOc1nc(SCc2ccccc2)nc(-c2cccc(Cl)c2)c1C#N 95589678 GZQPGSUIVODXKR-UHFFFAOYSA-N 381.888 5.360 30 1 GKEF N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1C[C@@H](c1ccccc1)S2 95604997 HWJFLLBWVUOZPA-IBGZPJMESA-N 387.895 5.722 30 1 GKEF C=C(CC)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257448282 ISKQSLVNVQFKAW-ICHHFUSPSA-N 398.675 7.987 30 1 GKEF endogenous,in-man C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C2OC(C)(C)N=C2C=C(OC)C1=O 473122508 SQDJTVLQQBARPU-HQGOTRONSA-N 397.559 5.750 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(C(=O)NC3CCOCC3)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 473154651 JTEHLPINLMEZBS-NJRQHTIISA-N 399.575 5.286 30 1 GKEF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587073349 CKFATGNNGMBKON-UHFFFAOYSA-N 379.250 5.779 30 1 GKEF C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587499858 NJJATOHDASJGIA-CQSZACIVSA-N 384.291 5.122 30 1 GKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(F)c(F)cc(F)c1F 587860857 HCGRRAGSNIVCTC-UHFFFAOYSA-N 390.258 5.123 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2sc(SC)nc12 587921001 PAOLESGUMRDGQX-UHFFFAOYSA-N 380.321 5.733 30 1 GKEF C=C1[C@@H](CCC(C)=CCOC(C)=O)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1OC(C)=O 2356385253 KNTOFVMVMOOLLQ-AZKZNFPZSA-N 390.564 5.616 30 1 GKEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@](C)(C=O)CCC[C@]1(C)[C@H]3CC2 2356388614 LERAQHIYLMTWGE-ZFVGSTEBSA-N 384.560 5.642 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 2356545805 OROKUKZIDYKSRX-FYSMJZIKSA-N 396.483 5.405 30 1 GKEF Cc1c(C(C)(C)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 28569450 LTWPTPHFFIXGBZ-UHFFFAOYSA-N 398.466 5.278 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 29060836 RCQDLJXVQRWEON-YEFHWUCQSA-N 376.540 7.191 30 1 GKEF in-vitro CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1 43705817 VCFLGAOCYOZUMD-UHFFFAOYSA-N 389.624 7.757 30 1 GKEF Fc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F 587110478 YUEUEPHOOBHUES-UHFFFAOYSA-N 380.238 5.470 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(C)c2[nH]1 587227982 FLYLWLCVIYRJSK-UHFFFAOYSA-N 394.357 5.043 30 1 GKEF O=C(/C=C/c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1)c1ccccc1 587529413 BPWILNUASSWBQC-MYILAFDMSA-N 398.458 5.761 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)N(C(C)C)C(C)C 587916072 BVTAUXMBAFIDDT-UHFFFAOYSA-N 387.882 5.147 30 1 GKEF CC(C)CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCC(C)C 653691229 KGQRKDOFAODEDA-BISOHRNISA-N 380.536 5.024 30 1 GKEF COc1ccc(-c2cc(-c3cccc(C#N)c3)nc3cnc4ccccc4c23)cc1 1772609233 XNCJWOTVLFQLKD-UHFFFAOYSA-N 387.442 5.997 30 1 GKEF CCCCCCCCn1ccc2cc(OCCCN3CCCCCC3)ccc21 1857759763 PQSWZBCUPJDALY-UHFFFAOYSA-N 384.608 6.647 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCOC(=O)CC(=O)O 2356381262 GBTQZZZCLLAVKN-PWHSHALESA-N 376.537 5.530 30 1 GKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356644701 QQIOPZFVTIHASB-GQSTXRSLSA-N 398.675 7.843 30 1 GKEF C[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)N(O)C(=O)c1ccccc1 29571759 WLODNFCMWRTBIY-SFHVURJKSA-N 398.462 5.406 30 1 GKEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 45393484 HKUGGLLNRGRLLR-OEAKJJBVSA-N 383.491 5.150 30 1 GKEF C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@H](O)Cc1c(OC)cc(C)c(C=O)c1O 66099048 YBMICEMJFVKQDC-ONGXBYRLSA-N 388.548 5.224 30 1 GKEF CN(/C(=N\O)c1ccnc(Oc2cc(Cl)ccc2Cl)c1)C1CCCCC1 72102024 XCKGWADQXJASMS-NMWGTECJSA-N 394.302 5.581 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccccc2)cc1C 72141206 AHQDSMVTSMSPKV-UHFFFAOYSA-N 379.485 5.461 30 1 GKEF N#Cc1ccc(Nc2ncc(Cc3c(F)cc(CC4CC4)cc3F)o2)cc1Cl 95580754 HEFVYEKOZZUNGH-UHFFFAOYSA-N 399.828 5.765 30 1 GKEF C=Cc1c(C)n(O)c(C)c(CCCCCCCCCCCCCCCC)c1=O 95580965 POFXOTPGXQDPSC-UHFFFAOYSA-N 389.624 7.369 30 1 GKEF CCCCCCO[C@H]1C=C(CN2CCCCC2)C(=O)[C@@H](CCCCCC)O1 103170379 FDPUNORFBIMAJR-FGZHOGPDSA-N 379.585 5.260 30 1 GKEF CC1=C2C[C@]34[C@H]5CCC6=C[C@@]7(CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)C5)CCC[C@@]71CN1[C@@H]64 103524320 OHYJWVMFJWDHGM-QASFOVFWSA-N 399.622 6.260 30 1 GKEF biogenic,in-vitro N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587230747 MDYHGCQTYGGFFS-UHFFFAOYSA-N 393.372 5.127 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1 587907683 OEKQEESOWGNYQE-UHFFFAOYSA-N 378.811 5.239 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@]1(c2ccccc2)O[C@@H]1C3=O 1857535556 KAPDJWKOQWUCPA-RPBOFIJWSA-N 381.431 5.049 30 1 GKEF COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2 712606 HHJCKWGLQUYQRD-FQEVSTJZSA-N 379.500 5.509 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)NC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 3928120 MHCWYJXJHPKLBX-DQGOXJFYSA-N 399.663 6.752 30 1 GKEF CCCCCCCCCCCCCCNC(=O)c1cccc(NC(C)=O)c1O 38155589 AOVGUGNZMBIKQY-UHFFFAOYSA-N 390.568 5.782 30 1 GKEF CC1=CCCC(C)(C)[C@@H]1CCC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 40916288 SGKGFRKWDWKYKP-LECAJKHHSA-N 388.551 7.011 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)cc1 72184014 ORKARMSFMLTPBN-IEBWSBKVSA-N 395.547 5.938 30 1 GKEF Cc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 73196508 VUPAAXORSFDNQQ-GIDUJCDVSA-N 390.870 6.189 30 1 GKEF CCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c21 169353514 JZGPXWCGTLHYIM-ZHACJKMWSA-N 386.451 5.123 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c2ncccc2c1 587915547 XIGWSNJYDVHFTE-UHFFFAOYSA-N 377.749 5.195 30 1 GKEF Cc1ccc(-c2ncc(NC[C@H]3CCCNC3)cc2-c2ccc(C#N)cc2)cc1 653686908 IWDLSIOISOWIID-FQEVSTJZSA-N 382.511 5.007 30 1 GKEF CCCCc1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963190276 DVNURKVPIQJVEL-NSOVKSMOSA-N 394.562 6.416 30 1 GKEF Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1 1857744513 ZXKRQJUEMIQQTA-DIRPYQRSSA-N 385.492 5.194 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC=C(C)CCC=C(C(=O)OC)CCC=C(C)CC1 2356388153 UGPZTMLTAVKOQT-DEOSSOPVSA-N 384.604 7.642 30 1 GKEF CCC1CCN(c2cc(C(=O)/C=C/c3ccccc3)c(OC)cc2OC)CC1 28871316 SYYNJNVZIMSNSG-ZHACJKMWSA-N 379.500 5.226 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C/C=C/C(C)(C)O 33820638 WNZXIAXNWJEHST-XKKRBPCKSA-N 398.631 6.510 30 1 GKEF CCCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 36351387 HODKWJKUEGNLKN-GRSYGWAWSA-N 379.629 5.943 30 1 GKEF Cc1ccc(-c2nc(NOC(=O)c3ccccc3)c3cc(Cl)ccc3n2)cc1 64516841 OLVDBNWVBPACII-UHFFFAOYSA-N 389.842 5.443 30 1 GKEF CCCCCCCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1 85910391 VEWRLRBHKQGOLA-UHFFFAOYSA-N 376.581 7.081 30 1 GKEF biogenic C=CCOc1cc(N)ccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 299862590 JVSFAELVHFFANK-UHFFFAOYSA-N 385.423 5.343 30 1 GKEF C#CCC1(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CCCCC1 586877868 TUHQPEZIMZKXPP-UHFFFAOYSA-N 385.227 5.569 30 1 GKEF O=C(O)c1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1F 587093468 MZVVUTPIUYFXIP-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF COc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C(F)(F)F)c1 587095357 FMAQWQMNMKSKTB-UHFFFAOYSA-N 385.267 5.148 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)c1coc2ccccc12 587280572 JWXVQCFQLUPEJP-MDZDMXLPSA-N 382.588 8.653 30 1 GKEF CCCCCCCCCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813082 MVESGHDNGTWVLU-IERDGZPVSA-N 398.404 6.868 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12 587911365 QPOGLMQAZURSFI-UHFFFAOYSA-N 395.886 5.795 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccccc3)no2)cc1 1857570374 MKECMRHSORMPCI-LFIBNONCSA-N 381.431 5.817 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@@]2(C)[C@@H]1CC[C@]13C=C[C@@H](C[C@@H]12)[C@@](C)(O)C3 2356433468 KFTJQBMBWGAXNI-PYRMKLHVSA-N 390.567 5.819 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)OC)COC(C)=O 2356452106 FALZOOWSJAQSFX-MIZPHKNDSA-N 376.537 5.228 30 1 GKEF O=C(O)c1ccc(NCCCCCCCCCCCCCCCCS)cc1 29214275 NYGJGMARKBJCFF-UHFFFAOYSA-N 393.637 7.188 30 1 GKEF CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1 43062501 LZZNTDQBJFLAPQ-UHFFFAOYSA-N 381.435 5.131 30 1 GKEF CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC 62233889 MXYKTCVNLAEVMT-OHNCOSGTSA-N 376.713 10.331 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@@H](C)CCC[C@@H]2C)c(OCc2ccc(C(C)C)cc2)n1 72101383 CLBYZERZUKCBLH-UVGMQLADSA-N 395.547 5.491 30 1 GKEF Cc1ccc([C@@H]2C[C@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172211 USEKRKPHDCIWDN-YADHBBJMSA-N 380.443 5.417 30 1 GKEF COC1=CC(=O)C=C(/C(Cl)=C2/[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O 85893063 UTEDSHZVBRFFFK-YEQBPAHFSA-N 376.924 5.350 30 1 GKEF CCCCOc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 98085669 APCRYJLSJCFSJQ-NLRVBDNBSA-N 397.478 5.125 30 1 GKEF C=CCc1cccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12 587151846 UVFVXXQBRQQSRX-JOCHJYFZSA-N 376.406 5.738 30 1 GKEF CCCCCCCCOc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cc1Br 587246046 BILMRWWFIDVARI-ZFWWWQNUSA-N 394.357 5.269 30 1 GKEF C=C(C)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587788746 AAKXMHQWBIWFNJ-ZUOKHONESA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c2ccccc12 587909845 ANVUJBWZLZFWBA-UHFFFAOYSA-N 386.676 5.246 30 1 GKEF C=CCOc1ccc(OC(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c1 587914360 BOPNAPIVSXEAJA-UHFFFAOYSA-N 382.765 5.212 30 1 GKEF CCCCCCCCC[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185028 DNHQWOSBOTXYPJ-SVBPBHIXSA-N 388.599 7.165 30 1 GKEF C=CC(C)(C)Oc1ccc2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O 2356727919 XRBZDMXYBXWMLF-QHCPKHFHSA-N 376.496 6.245 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 3978669 QYSXJUFSXHHAJI-NAMRDOMMSA-N 384.648 7.619 30 3 GKEF biogenic,in-man CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(CC=C(C)C)c1O 28652627 FDCRFSKDAFDNBL-VGOFMYFVSA-N 376.496 6.011 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC(N)(CO)CO 38154243 SVAYKBVJDSGPBE-UHFFFAOYSA-N 399.704 6.881 30 1 GKEF CCCCCCCCCCCCCCCN1CCC(NC2CCNCC2)CC1 42965398 UEZAQWXNXIKSIS-UHFFFAOYSA-N 393.704 5.884 30 1 GKEF CCCCCCCNc1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(OC)c(OC)c2)cc1 64559346 KPILDJGJLFENRD-FCHUYYIVSA-N 395.543 6.073 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3ccc(C)cc3)c2O)O1 169337374 FPFNTHABKCYWRX-PUHSMXRQSA-N 388.507 6.507 30 1 GKEF Cc1cccc(-c2ccccc2)c1-c1nc2cc(C#N)cc(Br)c2[nH]1 586879527 SVBDPXYTPMZTQW-UHFFFAOYSA-N 388.268 5.840 30 1 GKEF Fc1ccc(/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1 587148347 IBDLBSWHFGPACG-RQOWECAXSA-N 392.249 6.049 30 1 GKEF CC(C)c1cc(O)cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963193943 MOQLSURPHRMYDO-CLJLJLNGSA-N 382.507 5.728 30 1 GKEF C=C[C@@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464830 CZZAJXDYJLEVJF-DFBJGRDBSA-N 378.512 6.389 30 1 GKEF N#Cc1ncc2cc(Cc3cccc4ccccc34)n(CCC3CCCCC3)c2n1 40423273 XZOGWJHFTFONHY-UHFFFAOYSA-N 394.522 6.017 30 1 GKEF O=C(/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1 73279863 GTGIENLUVYHGQL-RCCKNPSSSA-N 396.895 5.179 30 1 GKEF CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2ccccc2C#N)cc1 84705356 ZXNCUZQPGOWGTK-FQEVSTJZSA-N 393.534 6.307 30 1 GKEF CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1 84724810 MMESXUQWMOMUPK-FQEVSTJZSA-N 393.534 6.307 30 1 GKEF CCCC(=O)N(C[C@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 96922502 PVVGRDZQZMWDOT-NRFANRHFSA-N 399.538 6.298 30 1 GKEF CCCCCCCC[Si](CC)(CC)CCCCCCCC(=O)NCCO 473087581 FXMFTWIZARXATM-UHFFFAOYSA-N 385.709 6.285 30 1 GKEF CCCCCCCCCCCC[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587406162 QAEVVCYEGALJNN-NBGIEHNGSA-N 385.592 7.002 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(-c3cccc(C#N)c3)c1)CC2=O 587467100 CFOZZVOCFIZRMS-AREMUKBSSA-N 397.474 5.764 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c(Cl)cc(C(F)(F)F)nc12 587914758 NIWXJOIBGDPNQM-UHFFFAOYSA-N 396.195 5.969 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)(C)C 653689992 MEFXWBXPVCBOIA-LJQANCHMSA-N 383.573 5.262 30 1 GKEF CC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(CC#N)cc4)c3c2)cc1 1772586883 GCVNRYJZRFQARJ-UHFFFAOYSA-N 378.435 5.309 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@]2(C)[C@H]1CC[C@]13C=C[C@@H](C[C@@H]12)[C@@](C)(O)C3 2356433466 KFTJQBMBWGAXNI-OEWDWABFSA-N 390.567 5.819 30 1 GKEF O[C@]1(c2ccccc2)O[C@@](C#Cc2ccccc2)(c2ccccc2)c2ccccc21 1619646 CQTISHGZIRFFLN-WUFINQPMSA-N 388.466 5.206 30 1 GKEF C=CC[C@@H](O)[C@H](Cc1cnc2ccccc2c1)[C@H](/C=C/CCCC)c1ccccc1 13828807 RZEFSPAEMIVYCK-MRDMFFMCSA-N 399.578 6.861 30 1 GKEF CCCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)N(CC)CC 26579030 ASLIDDHPVBWAEV-KBDUWVRBSA-N 377.613 5.867 30 1 GKEF CC(C)C[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 100893680 AEYJPZVXCDVBGM-QHCPKHFHSA-N 382.525 5.620 30 1 GKEF CCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CCCC)CCCC 103198964 UWPZIBZTIPWAMT-FCQUAONHSA-N 394.625 5.955 30 1 GKEF CO/N=C(/c1ccccc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103276093 PKPQFXXHANUDRR-QOMWVZHYSA-N 386.373 5.078 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12 103935424 ZXJGRWYTQBHOAH-QVDHCRFMSA-N 389.495 5.991 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](C4CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 141021132 USRBOMURRWIDMU-FKZPOXMTSA-N 387.567 6.243 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1Oc1ccccc1 200838594 PRYNKROFCZEALI-UHFFFAOYSA-N 380.403 5.506 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 261497942 QQIOPZFVTIHASB-OXZIYBNFSA-N 398.675 7.843 30 1 GKEF endogenous,in-man CCCCC[C@H]1CC[C@H](c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CC1 587905877 LJSSKBPYCYJGCL-AQYVVDRMSA-N 394.986 7.603 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2c(C=O)c[nH]c2cc1C(F)(F)F 587914089 WUBYYPXZKZFVOU-UHFFFAOYSA-N 377.749 5.061 30 1 GKEF CCCCNC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O 653894874 XEKQSYCOIVELEG-VCRBZLFYSA-N 383.576 5.527 30 1 GKEF COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1 1857771536 UHMBLGXNOLKGGD-OZZAOFPBSA-N 380.447 5.306 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(C)=CCOC(C)=O 2356651754 AORYFYLFZDBOMS-DWQJTFDBSA-N 376.537 5.228 30 1 GKEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@H](CC[C@H]32)[C@]2(CO2)C4)C1(C)C 2356767321 ALJVNMJOPJFORR-AVCGTXGFSA-N 386.576 5.676 30 1 GKEF C=CCN(Cc1ccc(OC)cc1OC)[C@H](C#Cc1ccccc1)c1ccccc1 205716894 LTTFPFAOZATPQP-AREMUKBSSA-N 397.518 5.485 30 3 GKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2Sc1ccccc1 27983818 XULKUZBNLSFKOP-WHOGZOBZSA-N 392.564 5.634 30 1 GKEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492358 HLKHRSCVXCUAHH-YVRDLUAPSA-N 382.544 5.357 30 1 GKEF COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2c1C=CC(C)(C)O2 84711490 QIUVFVULFAKALZ-UXBLZVDNSA-N 388.385 5.794 30 1 GKEF COc1ccc(C(=O)/C=C/c2nc3ccccc3cc2-c2ccc(OC)cc2)cc1 95597421 MGRJXDZWTLPJCW-FOCLMDBBSA-N 395.458 5.815 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](CCc1ccc(Cl)cc1)c1ccccc1)C2 101992729 VFCMAQXOQFHCBA-VABKMULXSA-N 382.935 5.643 30 1 GKEF CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OCC[C@H](C)CC 238739334 MLPHPBFWRYBESN-VNZLYBFWSA-N 380.613 6.991 30 1 GKEF CCOC(=O)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625422 CKNNYAGRZAMUFF-UHFFFAOYSA-N 375.215 5.320 30 1 GKEF O=C(c1c(C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)C(F)(F)F 587633515 FUZKJEATBNECRD-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 2356404974 CMGONSOWZSKMAU-VTSYCQLTSA-N 378.512 5.354 30 1 GKEF C=CCCC=CC#CC#CCCCCCCCCCC[C@@H]1C[C@H](CO)OC1=O 2356431907 JOOSDMFXDYLQBI-DNQXCXABSA-N 384.560 5.341 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356748131 XGDXMNWMKFMRKV-REHUZNOOSA-N 390.564 5.920 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@H](C)/C=C/CC(=O)OC 36381748 XFVGFGDOAUASPM-PKZHUULTSA-N 393.483 5.062 30 3 GKEF COc1cccc(-c2sc3ccc(OC)cc3c2C#CC2(O)CCCCC2)c1 36388698 XHOGIKOOHMEUGV-UHFFFAOYSA-N 392.520 5.632 30 3 GKEF CC(C)(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl 28701978 WOXFPACRGTYYBT-VBKFSLOCSA-N 391.298 5.087 30 1 GKEF N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1 40430177 FTEBHYTXXKJNBZ-UHFFFAOYSA-N 378.907 5.518 30 1 GKEF CCCCCC[C@H](C)C(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95597346 ZPKJLORAEQWZHH-INIZCTEOSA-N 399.531 5.017 30 1 GKEF FC(F)(F)c1cc(Cl)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586900698 DLZDRTJDLXNAHG-UHFFFAOYSA-N 386.760 5.895 30 1 GKEF CCc1cc(OC)ccc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194535 NMEWEMSYGHBPFL-IZZNHLLZSA-N 382.507 5.470 30 1 GKEF CCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1 1772605954 CSJRCMZDZIYPQQ-UHFFFAOYSA-N 381.604 7.661 30 1 GKEF CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(CO)CO 2356284797 CRSKSGIHJXUIHD-UHFFFAOYSA-N 380.569 5.253 30 1 GKEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3ccsc3)c2)n1 29125485 SHBDYYCOXQPNIW-UHFFFAOYSA-N 382.410 5.790 30 1 GKEF COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 29323287 AQWJJECIVAOLPB-RMKNXTFCSA-N 380.465 5.337 30 1 GKEF CN1CC[C@]2(c3ccccc3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2 73316230 IKFRACCABOKRBU-ASRXNKCISA-N 386.322 5.382 30 1 GKEF C[C@@H](COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O 95606622 HANHTDHLQMHGRK-MRXNPFEDSA-N 384.431 5.028 30 1 GKEF C[N+]1(CCCC#N)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505087 VFJRFXQSJCPAOG-MUEVYFGQSA-N 398.574 5.578 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccccc1Cl 103522894 YKORPFJUONJFKJ-IBGZPJMESA-N 385.891 5.514 30 1 GKEF CCCCCCC/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729680 BOECZKGXTSWTJF-KYGIIIMWSA-N 392.517 5.250 30 1 GKEF C=CCNCCCCCCCCCCCOc1cc(O)cc(CCCCC)c1 299827137 GEAPPRKVLAAFQO-UHFFFAOYSA-N 389.624 6.790 30 1 GKEF O=C1C[C@H](c2c(F)cccc2Cl)CC(O)=C1Sc1ccccc1Cl 299830591 XCZBJWBWXNJBHQ-SNVBAGLBSA-N 383.271 6.141 30 1 GKEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587112956 IRIYLHFYZIABDN-SECBINFHSA-N 390.302 6.086 30 1 GKEF C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356370490 AQHMFJMIFAKMIV-LSVSZWMYSA-N 398.631 5.749 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CC=C(C)CCC=C(C)CC[C@H]1[C@]1(CC2)CO1 2356393653 OWVLOVXPEXDJOR-TWVZQSRDSA-N 386.576 6.456 30 1 GKEF C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)O 2356485444 HBSLTDLYTBXQDQ-FQEVSTJZSA-N 376.537 5.840 30 1 GKEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(Cl)c1Cl 45287183 YNWVCTMGAUGSHS-FPYGCLRLSA-N 377.658 5.729 30 1 GKEF CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)c1ccccc1 85772989 HMNUIWPZZDBRSS-RUZDIDTESA-N 388.636 7.882 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC 195757550 BTRAXSNMQOEDFV-BJVJUIIASA-N 392.668 8.704 30 1 GKEF Cc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587332140 CGYKDIADGROSRW-ISKFKSNPSA-N 387.410 5.008 30 1 GKEF C=CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(OCC=C)c1 587477064 DQFLFNPHORULGU-HSZRJFAPSA-N 394.467 5.181 30 1 GKEF N#CC[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506371 XOHGVAVJGAZKNA-NRFANRHFSA-N 396.284 5.102 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1cc(O)ccc12 963193222 LMSWTNOVEMVRQD-UIOOFZCWSA-N 380.491 5.095 30 1 GKEF Cc1cc(OCCOc2ccc(/C=N/c3ccccc3)cc2)n(-c2ccccc2)n1 1857642461 HBNLJIRBRGITND-LGUFXXKBSA-N 397.478 5.389 30 1 GKEF CC(C)[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 43073473 DPGZQBXBTVGXHI-OOFPRYIASA-N 398.550 6.307 30 1 GKEF C=CC(C)(C)[C@@]12CCN(C)[C@@H]1Nc1c2ccc(Br)c1CC=C(C)C 85944852 JLUYMVPXHOVLPX-PZJWPPBQSA-N 389.381 5.495 30 1 GKEF biogenic CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 103583951 GEWHNZBWYHRSET-SRIJWZPRSA-N 385.529 5.416 30 1 GKEF CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCCCCCC 238784418 GFBSHDWSMXFWQE-HDXUUTQWSA-N 376.669 9.120 30 1 GKEF CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255259700 PPYHLSBUTAPNGT-IQJFYZRPSA-N 386.576 5.866 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)oc1C(F)(F)F)CC2=O 587464297 NQTGJYAXHDEUGC-LJQANCHMSA-N 393.361 5.039 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(-c4ccc(Cl)cc4)c3C)[nH]c12 587624423 LUNVXVCEWXGVHX-UHFFFAOYSA-N 394.305 6.729 30 1 GKEF CCCCCCCCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@H](C)C=C2 1911572664 DSRKCUMFKGCELN-QIDLBESASA-N 396.683 8.358 30 1 GKEF C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccccc1C 263592271 GMGHVBIXXINGGQ-GQOJFKQTSA-N 393.537 5.155 30 3 GKEF aggregator CC(C)(CCCCCCCCCCC(C)(C)[C@H](C#N)C(=O)O)[C@@H](C#N)C(=O)O 26181199 NIAQBXMWIQZEBR-HDICACEKSA-N 392.540 5.389 30 1 GKEF CCC(C(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F 68574734 OEABYLJCWDWEPK-UHFFFAOYSA-N 397.237 5.174 30 1 GKEF biogenic CCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C 72106336 LUCDRJDKCKYDNX-UHFFFAOYSA-N 378.645 5.619 30 1 GKEF O=C(/C=C(O)/C=C/c1ccc(O)c(Cl)c1)/C=C/c1ccc(O)c(Cl)c1 103076999 ZQBXXMIPVBEHLH-XVVYLEPSSA-N 377.223 5.142 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3cccc(Cl)c13)CC2=O 587459582 DIYZWMRMXWNXIJ-QFIPXVFZSA-N 394.858 5.254 30 1 GKEF N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2cccc([N+](=O)[O-])c12 587644534 ZGKVATLJRQTSLQ-UHFFFAOYSA-N 382.173 5.123 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)cc(C(=O)O)c1 587904678 UIWCJMZWBNDLKD-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(-c2nnc(Cl)s2)c1 587920975 QWOLYBXTOYILSI-UHFFFAOYSA-N 375.280 5.229 30 1 GKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)c2c(F)cccc2C[C@@H]2CCCN21 963112537 TYQPVWWKMOLTRD-MGPUTAFESA-N 375.274 5.310 30 1 GKEF C=C(CO)C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29409364 NBUPNJQWXVQRCK-FQEVSTJZSA-N 377.484 5.342 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CC(C)C)C(=O)O 66058785 QTCPFCYZZJFWOO-LJQANCHMSA-N 383.573 5.262 30 1 GKEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1cccc(Cl)c1 103183979 PPGANJLSZDDLMC-UMEHKHTKSA-N 381.863 5.215 30 1 GKEF COc1ccc(/N=C/c2cc(/N=N/c3ccc(OC)cc3)cc(OC)c2O)cc1 103214409 FMACAIQWGWERTC-NSXTUZQOSA-N 391.427 5.584 30 1 GKEF Cc1nc2ccc(Cl)cc2c(-n2ccc3c(C#N)cc(-c4cn[nH]c4)cc32)c1C 118090811 ZQTLZJNTARUECM-UHFFFAOYSA-N 397.869 5.711 30 1 GKEF CCCCCCCCCCCCCCCCCCCC/C=C/C(=O)CCCC 238748814 BVNVXEMVVHSCAF-SHHOIMCASA-N 392.712 9.734 30 1 GKEF C=C[C@@H](C)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](C)[C@H]21 255193505 AJCUWDKHNSBHGJ-RYZWGCODSA-N 398.675 7.267 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccccc2)cc1OC 587901351 ZNRIYXINVPPCMY-UHFFFAOYSA-N 391.854 5.009 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccccc2C(C)=O)cc1 587905619 BSOTWMUKXMYYNI-UHFFFAOYSA-N 390.866 5.530 30 1 GKEF CCC[C@H]1C(C(=O)Nc2cc(Cl)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 1857535179 IIXZJMYGKNKDGN-ZDUSSCGKSA-N 393.314 5.233 30 1 GKEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)[C@H]1C(C)=O 2356452061 CLNOLKVURQCKGV-CJRSTVEYSA-N 388.548 5.330 30 1 GKEF C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)OC 2356652897 UOAHOWARHINRCQ-NRFANRHFSA-N 390.564 5.928 30 1 GKEF CC(C)CC[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356790734 FXMBKUOXWWGHBK-IBGZPJMESA-N 379.585 5.813 30 1 GKEF N/C(=N\c1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1 6583977 AATUFSKEEYLIOJ-UHFFFAOYSA-N 393.277 5.641 30 1 GKEF N#Cc1cnc2ccc(NC[C@@H]3CCCO3)cc2c1Nc1ccc(F)c(Cl)c1 36177417 ZMRAQUWHRWESKS-INIZCTEOSA-N 396.853 5.233 30 1 GKEF CCCCCCCCc1nc2ccccc2nc1CCCCCCCC(=O)O 66105160 UZDAHDGHLPITPH-UHFFFAOYSA-N 384.564 6.501 30 1 GKEF O=C1C(O)=C([C@H](Sc2ccc(F)cc2)c2ccccc2)C(=O)c2ccccc21 95596648 SAQBGMMZRGDHCN-HSZRJFAPSA-N 390.435 5.550 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC 103543267 WNHQYNGDUMUYJI-DVSFFSCISA-N 397.515 5.483 30 1 GKEF C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 169364866 QYSXJUFSXHHAJI-HIBINWEESA-N 384.648 7.619 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(/C)CCC=C(C)C)[C@H](C)C1=O 238789408 LJTSIMVOOOLKOL-PPXJWXSZSA-N 390.564 5.496 30 1 GKEF C(#Cc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)co1)c1ccccc1 586901437 KQSOCVCUDWHQLI-UHFFFAOYSA-N 390.442 5.802 30 1 GKEF CCCCCCCCOc1cc2nc(C3=COCC3)[nH]c2cc1Br 586913936 WLPLOVRZEWIUAU-UHFFFAOYSA-N 393.325 5.826 30 1 GKEF CCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366148 SLZQDRWXAWVOTJ-UHFFFAOYSA-N 387.523 7.478 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc3ccccc3s1)CC2=O 587496774 UNAGSBSFOJBQID-QFIPXVFZSA-N 377.465 5.334 30 1 GKEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626593 UWEDCNUAKANATL-UHFFFAOYSA-N 390.233 6.022 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc2c1 587785259 ZYIPQRIZKQFGRL-DHZHZOJOSA-N 385.854 5.837 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@H]3CCC[C@@]36C[N@]6C4)[C@@]25CC1 2356527226 ZBMKLGHAVKTDIG-FPKJORFWSA-N 375.600 6.095 30 1 GKEF C=C(CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](COC(C)=O)OC(C)=O 2356545893 RJMWYUFASKXSRF-ZDXQCDESSA-N 390.564 5.761 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 2063600 HOXPALCKNFQCJK-DVSFFSCISA-N 396.531 5.150 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1CC(=O)C=C(C)[C@@H]1O 14491990 HOMSLHHQMMWTPW-SMBYENEDSA-N 398.631 7.418 30 1 GKEF C=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC(=O)O 14822856 PASMASQJCDKBJK-NJDAHSKKSA-N 382.585 6.390 30 1 GKEF endogenous,in-man CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc4c(c3O)C=CC(C)(C)O4)ccc2O1 15262048 QGPHHWRNFMTVGA-VMPITWQZSA-N 388.463 5.657 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1C(C)C 36349415 KAGDQMPPUMIXTC-VAWYXSNFSA-N 399.663 8.786 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C/C(C)(C)O)=CC[C@@H]12 38791638 BHWGGPXSQWTJKO-FRHDWKPBSA-N 396.615 6.430 30 1 GKEF CC1CCN(CCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1 40918832 DYMCLYVXEWLQIC-SDNWHVSQSA-N 377.528 5.474 30 1 GKEF CC(C)=CCC1=C2OC(C)(C)C=C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O 40935642 MJXCRNGPAMBYDU-VWLOTQADSA-N 398.543 5.924 30 1 GKEF biogenic CCCCCCCCCCCCCCCCN1Sc2ccccc2[S@]1=O 43411580 MKBVTMIOHXICES-SANMLTNESA-N 395.678 7.513 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(C#N)cc3)c2O)O1 95588866 WPCHUQQXZNPYIU-LEYIMRRPSA-N 399.490 6.071 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169298982 MECHNRXZTMCUDQ-GDABHDFOSA-N 396.659 7.641 30 1 GKEF CCCCCCCCCC/C=C\CCCCCC(=O)NCCS(=O)(=O)O 238786925 DSDWAWXRYCJRJU-QXMHVHEDSA-N 389.602 5.028 30 1 GKEF C[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1ccccc1C(F)(F)F 587098966 VBRBRPKCPLYULJ-SECBINFHSA-N 383.295 5.624 30 1 GKEF CCCCCCCCCCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O 587205463 ATEHPEIOAOFRHV-UHFFFAOYSA-N 385.551 7.438 30 1 GKEF C=CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC=C)c1 587522141 GAKLXHHSHMVOSK-XMMPIXPASA-N 390.479 5.402 30 1 GKEF Cc1c(-c2c(F)ccc(F)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626499 VOZFJUYDKIURDS-UHFFFAOYSA-N 397.240 6.598 30 1 GKEF CCCCCCC=CCCCCCCCCCc1cc(OC)cc(OC)c1O 2356683297 PDPTVQUXYMOLBY-UHFFFAOYSA-N 390.608 7.599 30 1 GKEF CC(=O)C1=CC2=CC[C@@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 58618085 GICZVRHZBBQJEJ-NOSZPLPQSA-N 397.603 5.605 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2ccccc2c1N 587909972 FSUJNXKHIDBIMA-UHFFFAOYSA-N 386.676 5.246 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-n2c(C(C)C)cnc2S)c1 587918716 GGZWQMVSGVZFAP-UHFFFAOYSA-N 382.916 5.346 30 1 GKEF CCOC(=O)Cc1csc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587920212 AAZNICINBDIAHM-UHFFFAOYSA-N 384.884 5.069 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 685935448 QQIOPZFVTIHASB-WVPDMEHLSA-N 398.675 7.843 30 1 GKEF biogenic,in-vitro CCCCCCCCCCC[C@]1(CC)NCCc2c(Cl)cc(Cl)cc21 963101480 BLUDLNRKBBBLEO-QFIPXVFZSA-N 384.435 7.665 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356391048 IFGKWQQLRNDJQF-LLLPFVDXSA-N 396.659 7.310 30 1 GKEF C=CC[C@]12C(=O)C=C3OCO[C@]3(CC=C(C)C)[C@H]1CC=C(C)[C@@H]2CC=C(C)C 2356418219 CFLMJAYCNVKZHG-KXTAGPOFSA-N 382.544 6.054 30 1 GKEF CCCCCCCCCCCCCC=CCC[C@@H]1O[C@H]1C(=O)N[C@H](C)CO 2356619173 WFDZAQUSOQZZAS-BHIFYINESA-N 381.601 5.288 30 1 GKEF O=C(O)c1ccccc1N/N=C(/c1ccccc1)c1ccc(Br)cc1 4738378 FAXLJAQFSCZRDA-NMWGTECJSA-N 395.256 5.012 30 1 GKEF C=C1C[C@@H]2OC[C@]3(C)CCC[C@](C)([C@H]1CC/C(C)=C/C[C@H]1OC(=O)C=C1C)[C@@H]23 40430655 AJPYFXPUFKKLLQ-JMJGNBEHSA-N 384.560 5.762 30 1 GKEF C=C(c1sc2ccccc2c1C)C1CCN(C(=O)Nc2cccnc2)CC1 43079985 RYVXFJZJYPUJJX-UHFFFAOYSA-N 377.513 5.562 30 1 GKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCC)nn1 43589909 DNPMMPBJCMIMHE-WEBCQVJHSA-N 393.616 5.382 30 1 GKEF Cc1ccc(Oc2cc(/C(=N/O)N3[C@@H](C)CCC[C@@H]3C)ccn2)c2c1CCC2 72181014 PBISGYIDSIEBGA-BHJUNGBRSA-N 379.504 5.070 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2cccnc2Oc2ccc(Cl)cc2)cc1 72185825 OUKXYCLCAOHNBU-UHFFFAOYSA-N 381.863 5.899 30 1 GKEF CCCc1ccc(-c2ccc(NC3=CC(=O)c4nc(C)ccc4C3=O)cc2)cc1 103005107 PCJAAKISTYHROU-UHFFFAOYSA-N 382.463 5.385 30 1 GKEF CCCCCCCCOC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525840 VLGQMDWDGBAEEN-XMMPIXPASA-N 386.532 5.583 30 1 GKEF Cc1ccc([C@@]2(CCCC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587567760 AAIHYZSPSWMECJ-RCZVLFRGSA-N 399.446 5.252 30 1 GKEF C=C1[C@@H]2CC[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356617961 YICYZYBWKREESQ-MTIUVWRPSA-N 395.631 5.575 30 1 GKEF CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(CCC#N)n1 3833996 WAUQOOKJANWHDI-UHFFFAOYSA-N 380.279 5.045 30 1 GKEF CCCCCCCCC[C@H]1C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@H]1O 14963901 NQMRANMQOOVNOD-IRDZNAJJSA-N 398.631 6.976 30 1 GKEF COc1cc2ncc(C#N)c(Nc3ccccc3Oc3ccccc3)c2cc1OC 29211685 KGBWMONSRWGZEQ-UHFFFAOYSA-N 397.434 5.660 30 1 GKEF C=CCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC 66112243 YBZXTUFIYJLTAR-UHFFFAOYSA-N 384.524 5.581 30 1 GKEF Cn1ccc2cc(-c3ccn4c(CC(F)(F)F)cnc4c3C#N)cc(Cl)c21 68206795 WQXKFTUKMNPBFW-UHFFFAOYSA-N 388.780 5.123 30 1 GKEF C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(/C=C\C(C)C)cc(O)c3oc12 95918810 BNMRXDRRGVXHMD-FPLPWBNLSA-N 380.440 5.196 30 1 GKEF biogenic,in-vitro COC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1 169345904 UERMRLHFGFETFW-IZZDOVSWSA-N 397.858 5.049 30 1 GKEF CC(C)=CCC1(CC=C(C)C)C(O)=C(C)C(=O)C(C(=O)c2ccccc2)=C1O 238752524 IFSTUVHKNXIIIA-UHFFFAOYSA-N 380.484 5.795 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl 253778465 IGKOBVLQKPPSGL-IXDKWQQCSA-N 389.326 6.016 30 1 GKEF CC(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255221145 JJMODZRVBRGXDA-GAUVYNIGSA-N 384.604 5.954 30 1 GKEF CC(C)Sc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896917 OFQOMMNVNGQCMN-UHFFFAOYSA-N 392.351 5.204 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C(F)(F)F)c1 587913717 DMTRAUAOMJMFMX-UHFFFAOYSA-N 389.598 5.530 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)[C@@H](C)C[C@@H](C)CC 2356632769 SAGGQHAINZRITL-SXKCCIOGSA-N 388.592 6.287 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@]12C)C(C)C 2356644163 VDLHLHQWKDREBM-TWZMUPEPSA-N 398.631 6.201 30 1 GKEF CCCCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356846587 NDVYSLDMINDQLL-UHFFFAOYSA-N 381.584 6.366 30 1 GKEF N#Cc1c(Nc2ccccc2)nc(SCc2ccccc2)nc1-c1cccnc1 26578941 JNKZNGUZEWZXBN-UHFFFAOYSA-N 395.491 5.446 30 1 GKEF COc1ccc2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3cc2c1 27428586 SSNYFRCJGNXGDP-UHFFFAOYSA-N 394.261 6.319 30 1 GKEF Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3[nH]ccc3C2=O)c1 28817987 CXMIOROBWRVGQT-UHFFFAOYSA-N 391.517 5.807 30 1 GKEF O=[N+]([O-])c1ccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 68582151 UWGXJUOVEHNHAU-UHFFFAOYSA-N 386.238 5.766 30 1 GKEF biogenic Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)c(C)c1 72184349 PCZNSYILABENOE-CGAXOGHOSA-N 393.531 5.447 30 1 GKEF CCCCCCCCCCCCCCCCCc1cc(O)cc(OC)c1OC 85832193 VNZPJUCTIYWVGR-UHFFFAOYSA-N 392.624 7.823 30 1 GKEF biogenic CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 135661288 LJNASASDNLCNOS-WHKUKMBTSA-N 394.643 7.395 30 1 GKEF CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)/C=C\c2ccccc2)c1O 210066783 ZQNDIDYSUDPHEU-IQEQRUQSSA-N 392.495 5.935 30 1 GKEF CCc1cc2c(cc1-c1ccoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653808759 SCDORMBGBOJKMK-UHFFFAOYSA-N 380.447 5.732 30 1 GKEF CCCCCCCC=CCCCCCCCCCCCCCCCC(=O)O 2356763235 CNSUGAOPCQLYKZ-UHFFFAOYSA-N 380.657 8.839 30 1 GKEF N#Cc1ccc(CSc2nnc(-c3ccsc3)n2Cc2ccccc2)cc1 28976770 FLNMDALGKPOJNS-UHFFFAOYSA-N 388.521 5.219 30 1 GKEF CCCCCCCCCCCCCCN1CCC(O)([P@](C)(=O)O)CC1 36178423 FXUWQRWIQRYKKB-UHFFFAOYSA-N 375.534 5.372 30 1 GKEF CCCCCCCCCCCCCCCCCCSc1c(C)cccc1C 43692895 OHJDPPOUJFITMU-UHFFFAOYSA-N 390.721 9.657 30 1 GKEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4cccc(C(F)(F)F)c4)nn23)c1 82082169 JUWFKPCSCRDTTM-UHFFFAOYSA-N 396.372 5.690 30 1 GKEF O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccccc1OCc1ccc(F)cc1 169322172 OUACGEOUVBNSDV-KAVGSWPWSA-N 392.857 6.354 30 1 GKEF Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2c(C#N)cnn12 169352548 MXIJUGWISQCVAH-UHFFFAOYSA-N 375.435 5.239 30 1 GKEF C=CCc1cccc2nc(-c3cccc(-c4ccc(OC)cc4OC)c3C)[nH]c12 587929055 LBZQTWBVUNFHJZ-UHFFFAOYSA-N 384.479 5.951 30 1 GKEF CC(C)CC[C@@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356805966 VLRZKWIXBRYLOM-FQEVSTJZSA-N 393.612 6.203 30 1 GKEF Cc1cc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2cc1C#N 45385111 WJTCUVFUWXDBJQ-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF Cc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1 58592839 HGMVYZHMEDMYHJ-UHFFFAOYSA-N 378.475 6.245 30 1 GKEF C[C@@]12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3 71330943 BGOCJRFHBHYXIZ-QYAIIROKSA-N 392.589 6.489 30 1 GKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@@]2(C=O)[C@@H]3OC(=O)C=C3CC[C@H]12 96923222 IFDRPOOSTODYTB-PHGCLWLISA-N 384.560 5.476 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 103523071 NXALZNLDWMQSFK-DAMBIUFKSA-N 394.298 5.611 30 1 GKEF CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C#N)cc1 104692041 ADKDUGOAKRGTOK-QHCPKHFHSA-N 385.467 5.371 30 1 GKEF C=C(C[C@H](O)/C=C(\C)CC/C=C(/C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O 238786791 QDIVBOSSFQXZDN-ZZSADLMBSA-N 386.576 5.609 30 1 GKEF Cc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587332147 CGYKDIADGROSRW-UPVQGACJSA-N 387.410 5.008 30 1 GKEF CCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353580 LJCDZXPOHZOLAD-ILBGXUMGSA-N 398.518 6.790 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(OC(F)(F)F)c(Cl)c1 587914579 JSPVJXIXNAIRSV-UHFFFAOYSA-N 375.173 5.495 30 1 GKEF CC(C)=CCCC1=COC2=C(C)C(=O)/C(=N\Nc3ccccc3)c3c(C)ccc1c32 653766968 QHYNBYJNJXEJJA-COOPMVRXSA-N 398.506 6.242 30 1 GKEF Clc1ccc2c(NCCN=Cc3ccc(Br)cc3)ccnc2c1 1857628275 VMQCRMVPGDSMGX-UHFFFAOYSA-N 388.696 5.182 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)[C@H]1C(=O)CC[C@H](O)C1=O 2356470703 DIZDLUFZVXBGIT-GOTSBHOMSA-N 392.580 5.502 30 1 GKEF C=C1C=C(C)CC(C)(C)[C@@H]1C/C=C/c1cc(OC)c(Br)cc1O 13755714 HBEGIVRBESAQLK-FYCOFBDGSA-N 377.322 6.115 30 1 GKEF Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12 29046691 VKLQFIYLAKBNIW-UHFFFAOYSA-N 380.476 6.368 30 1 GKEF CSc1ccc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)cn2)cc1 72181936 YXKRBLXXTAWQEZ-NVXWUHKLSA-N 399.560 5.536 30 1 GKEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(C(C)C)cc1 104086924 RGCDFXZMZNKVPV-IAMBOQNYSA-N 395.499 5.344 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CC)[C@@H](C)CCC 169622416 JNAHKRYBYLASGC-ZDXLHETRSA-N 394.684 8.782 30 1 GKEF N#Cc1cccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587159924 YTFBPWCBGTXLHN-FQEVSTJZSA-N 377.806 5.395 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)cccc1Cl 963199300 XLKYEYCEGDKNSM-GGAORHGYSA-N 393.317 6.206 30 1 GKEF C/C(=N\N=c1\scc(-c2ccccc2)n1C)c1ccc(Cl)c(Cl)c1 1857760105 RCLHBYKQDYYHSZ-OZJHUVQDSA-N 376.312 5.385 30 1 GKEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C)=CC[C@@H]23)O1)CO 2356325516 PHQVUIFBPMYMSK-LYOLKLMVSA-N 384.560 5.007 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=CC1=O 2356744732 FTQDYUVYWGKMPO-UHFFFAOYSA-N 380.572 7.157 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1C 2356838647 MBVLRVYSMBKXHE-SMIHKQSGSA-N 377.657 7.300 30 1 GKEF COC(=O)c1sc2ccccc2c1/N=C(\O)c1cc(Cl)sc1Cl 4134693 FUBNIMJDZVDECZ-UHFFFAOYSA-N 386.281 5.693 30 1 GKEF CCCCCCCCCCCCCC[C@H]1C[C@@](O)([P@](C)(=O)O)CCN1 36178400 PMGFMZNAXWTMIY-PMACEKPBSA-N 375.534 5.418 30 1 GKEF CCN(CC)CCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12 72108039 LNKDGTGPLWQVPT-UHFFFAOYSA-N 397.526 5.170 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/O[C@H](C)c1ccc(Cl)cc1 103180730 XEOUFGALJLJANO-HZIFGCESSA-N 384.863 5.484 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C\CC(=O)OC 169354216 XFVGFGDOAUASPM-XGSRKGAOSA-N 393.483 5.062 30 1 GKEF CC(C)C/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 205647986 AJWONNNXQUONDT-SRPHNBBMSA-N 380.616 7.149 30 1 GKEF Cc1ccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1C#N 587187950 KZSAWWNJNVSHII-UHFFFAOYSA-N 380.167 5.191 30 1 GKEF CCCCCCCCOc1cc2nc([C@@H](C)CC)[nH]c2cc1Br 587956539 SNNRZDQJVUDQFM-AWEZNQCLSA-N 381.358 6.578 30 1 GKEF O=C(/C=C/C=C/c1ccc2ccccc2n1)/C=C/C=C/c1ccc2ccccc2n1 1857584901 GJJBVYRXCPQZKM-JDWVPCQXSA-N 388.470 6.191 30 1 GKEF CCN(CC)C(=S)SC/C(=N/c1ccc(C)cc1)Nc1ccc(C)cc1 1846885 FWLCYOBOLHJMCL-UHFFFAOYSA-N 385.602 5.805 30 1 GKEF CC(C)CCCCCCC#CCCCCCCCCC[C@H](O)C#CC#CCO 14592771 RAXHFMNIGMNARH-SANMLTNESA-N 386.620 5.857 30 1 GKEF biogenic CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1Cl 43939013 UDBWFDDMRLKKEN-MDZDMXLPSA-N 392.027 8.316 30 1 GKEF N#Cc1ccc(-c2ccc(Oc3cncc(NCC4CCCCC4)n3)cc2)cc1 82068623 VXXUQDKRMUPOET-UHFFFAOYSA-N 384.483 5.800 30 1 GKEF C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccccc1 100703603 REGTVTHKRNSTDA-MRXNPFEDSA-N 393.512 5.310 30 1 GKEF CC(=O)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1 202394129 COQZDVXRILFCQZ-UHFFFAOYSA-N 380.403 5.070 30 1 GKEF CCCCCCCC[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCCC=C12 253636124 ULWNKRZBEQGCRF-FLENDMMJSA-N 384.648 7.885 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](CCc1ccccc1)c1ccc(Cl)cc1)C2 253992251 UGLLIMHKTDLADI-RJGXRXQPSA-N 382.935 5.643 30 1 GKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(Br)c(C#N)c1 963244306 VWISFTDUTSGEOQ-VFNWGFHPSA-N 383.333 5.241 30 1 GKEF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356307374 USWVYNUDCNYYRA-BFKQXAQZSA-N 397.647 7.634 30 1 GKEF C=C[C@](C)(O)CC[C@]1(C)[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@]2(C)C(C)=CCC[C@@H]21 2356418489 KPAVTFVRTFNYTI-GCZFGYHLSA-N 388.592 5.990 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@@H]1OC(=O)C=C1CO 2356541198 QQKDQHJTKIBERS-JILANQSISA-N 386.576 5.746 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 2356859827 TYWACVZIFBZIQZ-JTHBVZDNSA-N 395.628 6.639 30 1 GKEF CCCCCCCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N 66103333 ASZBQWYYWFHPAV-UHFFFAOYSA-N 375.988 7.097 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/c3ccccc3C)c(O)c(OC)c2)cc1 103214406 CWVGOMLEMPYBKD-NSXTUZQOSA-N 375.428 5.884 30 1 GKEF CCCCCCCCCCCCCCCCN1CC[N+](Cc2ccccc2)=C1C 143946104 SYEHPGJEOKAVBQ-UHFFFAOYSA-N 399.687 7.414 30 1 GKEF C=C1CCC[C@]2(C)CCC(c3cn(-c4ccc(C(C)=O)cc4)nn3)=CC[C@@]12C 299867660 QMTAPOZGNRVSJS-RPWUZVMVSA-N 375.516 5.790 30 1 GKEF Cc1onc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)c1COc1ccccc1Cl 587063564 PDHXRADIYAXELT-UHFFFAOYSA-N 399.237 5.284 30 1 GKEF C=CCc1cccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c12 587123595 RZERXHXJVVCATN-UHFFFAOYSA-N 378.419 5.623 30 1 GKEF CCCCCCCc1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)N[C@H]1CCOC1=O 587641032 DFYKFXHBGAMOQI-KKSFZXQISA-N 398.547 5.240 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)c2ncc(Br)cc2c1 587917454 JMOYIVZHJZRCPT-UHFFFAOYSA-N 390.639 5.198 30 1 GKEF CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccc(F)cc1)/C2=N\NC(=S)Nc1ccccc1 1772650409 GMBVVIABWFYNHD-BOFBCTMKSA-N 393.531 5.618 30 1 GKEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@](C)(C=O)CCC[C@]1(C)[C@@H]3CC2 2356388612 LERAQHIYLMTWGE-DCOJSNKUSA-N 384.560 5.642 30 1 GKEF C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCCC1)[C@]2(O)OC 2356539798 AFLUQQYUPVSXMK-DDKRZIBASA-N 382.544 5.076 30 1 GKEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCCN(C(C)C)C(C)C 5442031 NHRXBAWIRXVUEH-XIEYBQDHSA-N 395.543 5.583 30 1 GKEF C=C[C@](C)(CCC=C(C)C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2 15204663 PVGLAABZVMMVJJ-XMMPIXPASA-N 380.484 5.873 30 1 GKEF biogenic C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@@H]1C3 35793987 UIOSQOUZXUEMII-FARUWLQISA-N 392.583 6.699 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1nc2c(C)cccc2o1 42802880 WWRNECNNLOIQEQ-KHPPLWFESA-N 383.576 7.966 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 66123832 UVAVWWCPGAHKIW-QVMRCSLBSA-N 394.643 7.539 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1 73197440 BLTGRACDRXBTNT-UHFFFAOYSA-N 392.580 6.665 30 1 GKEF CC(C)(C)c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911101 VXIZRCZIYBSZTQ-JOCHJYFZSA-N 382.548 5.510 30 1 GKEF N#Cc1cc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2cc1C(F)(F)F 587068564 VLLHSKYEWZOVHI-UHFFFAOYSA-N 387.752 5.164 30 1 GKEF COc1ccc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c(F)c2)c(F)c1 587149028 OJFGMXDCZOWZSE-UHFFFAOYSA-N 396.784 5.104 30 1 GKEF CCCCCCCOc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587478778 HEZWSEAAGFXLKM-DEOSSOPVSA-N 396.527 6.400 30 1 GKEF CC(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897920 ZWHYFPNJPFILOB-UHFFFAOYSA-N 380.340 5.063 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C=O)c2C)c(F)c1 587916389 KHCCTKVLPTXQRZ-UHFFFAOYSA-N 381.834 5.108 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(-c2ccccc2)on1 963189729 MBIJDDAHBVOXGO-RSXGOPAZSA-N 391.474 5.554 30 1 GKEF CCCCCCCCC[C@]1(CCCCCC)c2ccccc2C[C@@H](C)N1CCC 963244949 YLQVLWIJISJGEK-LEAFIULHSA-N 399.707 8.650 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2cccc(N3CCCCC3)c2)c(OC)cc1O 1857566996 USXMDYCGJFYOAE-VAWYXSNFSA-N 377.484 5.016 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(CC(=O)O)cc1 43664100 JZYKALFPLGPIIV-UHFFFAOYSA-N 375.597 7.207 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)c1ccc([N+](=O)[O-])cc1 49756750 HPCYJRMOWLDJJM-UHFFFAOYSA-N 391.552 7.233 30 1 GKEF CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(Cl)c2C#N)cc1 49793371 SZEYNHBVJGPALN-UHFFFAOYSA-N 386.926 6.943 30 1 GKEF CCCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC 71281635 PLYVPMSKMBTLAM-OBGWFSINSA-N 381.604 7.736 30 1 GKEF CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 135687146 QXVZXNLZKUQGFQ-IKCDGGAZSA-N 398.631 7.064 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCC 136795242 MEQXGAAQVQYDIP-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF O=C1C(c2cccs2)=C(c2cccs2)[C@@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCCC1 169345573 YMYUMKVQUUYCOM-BAHGIXHPSA-N 395.593 5.574 30 1 GKEF C[C@@H]1/C(=N/N=C/c2ccccc2O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 299847964 XQUVCAXHASCBDF-JENLTZRKSA-N 383.495 5.279 30 1 GKEF C=CCn1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c2ccc(F)cc21 587471663 LWCLCSZOFZNSML-JOCHJYFZSA-N 379.431 5.331 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1 587914846 OUWJYUSBOVUBCJ-UHFFFAOYSA-N 396.195 5.969 30 1 GKEF CCCCCCCCCC[C@@]1(C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962636818 NKQUBLPUGNVMPE-DVECYGJZSA-N 375.597 6.326 30 1 GKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)NCCc2cc(-c3ccccc3)ccc21 962674800 YUFBBPCNPRKTQH-IZLXSDGUSA-N 392.546 6.192 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nc2c(s1)CCCC2 963199532 CATZRBANDXRWQY-GGAORHGYSA-N 385.536 5.234 30 1 GKEF CCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCC 2356422228 KDRQUXQQNFOTAO-FGZHOGPDSA-N 383.617 5.272 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C[C@@H](O)C1=CC(=O)OC1 36400183 CJOXXTDBRYSHFY-OGXBFCNVSA-N 386.576 5.746 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2ccnc(Oc3ccc(F)c(F)c3)c2)cc1 72186348 UKHGESBHLDTHDS-UHFFFAOYSA-N 383.398 5.523 30 1 GKEF C=C(C/C(=C\c1ccc(OC)cc1)C(=O)c1ccccc1)C(=O)c1ccccc1 103275478 KYKMLSWAPXDXHK-PTGBLXJZSA-N 382.459 5.791 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCC(C)C)C1=O 238758171 PGNLIMPULNDOPF-VCRBZLFYSA-N 383.576 5.383 30 1 GKEF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(C(F)(F)C(F)(F)F)[nH]c12 587625037 ZQDWAKLWIXPQAC-UHFFFAOYSA-N 379.634 5.529 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2ncc(C#N)c(Cl)c2c1 587909604 ZYUVDWANZMTWOW-UHFFFAOYSA-N 387.653 5.475 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ccc(F)cc1F 587916066 BIHRGRUQCCFSCM-UHFFFAOYSA-N 397.808 5.279 30 1 GKEF C=CCC=CCC=CCCCCCCCc1c(O)c(OC)cc(OCC)c1O 2356390184 SUAPARZKDSPGMY-UHFFFAOYSA-N 388.548 6.467 30 1 GKEF COC(=O)C[C@@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@@H](O)C=CC1=O 2356698432 VSZJVKPJGPRJFZ-XUZZJYLKSA-N 388.548 5.235 30 1 GKEF CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 36294934 CPDDSZIDSJTTSS-GKFVBPDJSA-N 375.597 6.021 30 1 GKEF CCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 64446883 IGJIEJMLPNRSSA-LJQANCHMSA-N 385.589 6.144 30 1 GKEF CCCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O 85529934 IXDZSQUQSCLSSD-MDZDMXLPSA-N 390.564 6.986 30 1 GKEF endogenous,in-man C=C1C=C2[C@@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@@]2(C)[C@H]2[C@@H]1C2(C)C 85545247 IFGKWQQLRNDJQF-MPRNKZRESA-N 396.659 7.310 30 1 GKEF biogenic,in-vitro N#Cc1ccc2c(C(=O)c3cc4ccc(Br)cc4s3)coc2c1 587279035 DSBMJEGKNCQOSI-UHFFFAOYSA-N 382.238 5.513 30 1 GKEF CC(C)(C)c1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587634209 UPHDOJOUMRHVOV-UHFFFAOYSA-N 387.270 5.620 30 1 GKEF CCCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821805 XUBCZAIFOAVPDR-SBGWCXSDSA-N 396.388 6.860 30 1 GKEF Cc1ccc([C@]2(C(C)(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963205018 MZVUJWAZRNHDGN-XTEPFMGCSA-N 394.562 6.408 30 1 GKEF CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)CCC(C)C 2356416770 FXGZGUNGAUOJIL-IBGZPJMESA-N 381.605 5.454 30 1 GKEF CC(C)=CCCC(C)=CCc1c(O)cc(O)c(C(=O)C=Cc2ccccc2)c1O 2356559184 ZQNDIDYSUDPHEU-UHFFFAOYSA-N 392.495 5.935 30 1 GKEF CC(C)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356589422 XMEFQALTQIECQX-JAEJBNBDSA-N 382.588 5.730 30 1 GKEF C#Cc1cccc(Nc2nc(NCc3ccccc3OC)nc3ccsc23)c1 61930938 ZYHVCNGKADBQHD-UHFFFAOYSA-N 386.480 5.037 30 3 GKEF CCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12 38158699 JDWLQHGASSRNQD-UHFFFAOYSA-N 385.548 6.760 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCC[C@@H]1CC(=O)C=C(C)O1 230455651 BWJGPBYNCWFMBW-VBKSFVIKSA-N 376.625 8.066 30 1 GKEF C=C[C@H](C1=C(O)O[C@]2(CCCC[C@H]2Cc2ccccc2)CC1=O)c1ccccc1 253793190 WBTMVOXRKDLCAL-AOJNWGRGSA-N 388.507 5.887 30 1 GKEF N#Cc1c(-c2ccc(Cl)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626959 YPDIWXWHPLSHRW-UHFFFAOYSA-N 388.698 6.398 30 1 GKEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587889099 VQCJXXBEGHJNCW-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(C(F)(F)F)cc(Cl)c1F 587914005 SJBPPPQICJUUMD-UHFFFAOYSA-N 377.164 5.754 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)c2nc(C(F)(F)F)cc(O)c2c1 587914369 CBJZOWOESPRSMM-UHFFFAOYSA-N 395.739 5.160 30 1 GKEF N#Cc1cc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587956577 SYODADLEHGPBOI-SFHVURJKSA-N 391.396 5.828 30 1 GKEF C=C(C)[C@@H]1CC=C(C)[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962644965 RPPUADHRCGUKCW-NRRYGQPISA-N 384.567 5.561 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5o4)cc23)cc1 1772636499 XESKUHSAOLHKNM-UHFFFAOYSA-N 376.419 5.853 30 1 GKEF N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1 1857581395 GPWBPGWBQRHYDL-UHFFFAOYSA-N 396.490 5.601 30 1 GKEF N#Cc1ccc(N2CCc3cc(-c4cccnc4)ccc3C2)cc1C(F)(F)F 1857610175 PNEURGMGQAQDSR-UHFFFAOYSA-N 379.385 5.202 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C 2356551263 XFKHIRZYWNPFRI-LBZDGJEGSA-N 398.675 7.939 30 1 GKEF C[C@H]1CCCC[C@H]1/N=C(\O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 4660552 IBIWVFBNPXKCBV-MAUKXSAKSA-N 379.460 5.172 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(C#N)cc1N[C@H]2c1c(F)cccc1Cl 43019056 ZQECCHNBLBBQKT-NRFANRHFSA-N 395.865 5.573 30 1 GKEF Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1 96922615 XJSXLHHJVPYKJS-OEAKJJBVSA-N 379.460 5.247 30 1 GKEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Cl)c1Cl 103167635 PPUSUUFNFJJVSB-HXUWFJFHSA-N 383.278 5.497 30 1 GKEF C=CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587523678 MCCCBZMKANDJKM-JOCHJYFZSA-N 378.468 5.235 30 1 GKEF C#CCn1c(C)c([C@@H]2c3ccsc3CCN2Cc2cccnc2)c2ccccc21 962994563 DMHJKLQYAKULIK-VWLOTQADSA-N 397.547 5.187 30 1 GKEF N#Cc1ccc2[nH]c(-c3ccc(Oc4ccnc5cc(Cl)ccc45)cc3)nc2c1 1857632943 PHNBUZVEQUCGBX-UHFFFAOYSA-N 396.837 6.095 30 1 GKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356307376 USWVYNUDCNYYRA-STUZMOOUSA-N 397.647 7.634 30 1 GKEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1C=CC1=CC(=O)O[C@H]1O 2356670047 YFUNKUDHWJXNSX-PIGJEWFZSA-N 384.560 5.559 30 1 GKEF C=CCOC(=O)CCCNC(=O)C(=O)CCCCCCCCCCCCCC 42887880 NCGQJUXYFOTZRW-UHFFFAOYSA-N 395.584 5.272 30 1 GKEF in-vivo COc1ccc(C(=NNc2cccc3ccccc23)c2ccc(OC)cc2)cc1 68581838 HKGDXFAGAGPMGE-UHFFFAOYSA-N 382.463 5.722 30 1 GKEF biogenic CCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)[C@@H]1C(=O)OC 85977033 KWZRXBBTMLZDDX-FYYLOGMGSA-N 380.569 5.517 30 1 GKEF biogenic CCC1=C(O)c2c(oc(-c3coc4ccccc34)cc2=O)C(CC)(CC)C1=O 102808301 BMPUSOILVYHBRQ-UHFFFAOYSA-N 378.424 5.373 30 1 GKEF N#Cc1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3)c2)cc1 169718051 KOLYMAIOANYYGG-FGZHOGPDSA-N 383.476 5.017 30 1 GKEF CCCCCCCC/C=C\CCCCCCC[C@H](O)C[C@H]1CC=CC(=O)O1 473122344 IYAWOXPGUDCGDL-SNZQZGEVSA-N 378.597 6.647 30 1 GKEF Fc1cc(Cl)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090462 VPDBXUMRVQELAX-UHFFFAOYSA-N 388.592 5.280 30 1 GKEF CCCCCC/C=C/c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587365638 NAFPBCQSBVCMBP-MDWZMJQESA-N 385.507 7.640 30 1 GKEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1CCc1ccccc1 587639044 ZHGZGZWGVXBKDM-UHFFFAOYSA-N 383.451 5.066 30 1 GKEF CCCCCC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820911 RFUNCDAPCFYTRC-IMDWHFELSA-N 380.345 6.246 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc2c(Br)cccc2s1 587920939 PMEOTRHQHPYRJO-UHFFFAOYSA-N 391.717 5.920 30 1 GKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccccc3)C[C@@]21C 1857635565 CGLHGCHFTORIBI-YEEPMTPTSA-N 386.535 5.341 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC=CC1=CC(=O)O[C@@H]1O 2356615625 JFXRRRSBGSPRCO-CWWPHLFMSA-N 384.560 5.870 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(OC)cc12 38158691 GTYXHDYVCHNEOF-UHFFFAOYSA-N 387.520 5.989 30 1 GKEF C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-c2cccs2)s1 58600015 IQFDZIZWYSKBPO-OEAKJJBVSA-N 392.505 6.603 30 1 GKEF CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1 103197913 SWDKAAQXYZRUJB-ZHACJKMWSA-N 378.468 5.936 30 1 GKEF CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC 169622552 YJGFKGHRGHHESI-BZZOAKBMSA-N 378.729 10.555 30 1 GKEF FC(F)(F)c1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1 587094555 BQDGIFWHZJNSET-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF CCCOc1c(Cl)cc(C#Cc2cc(Cl)ccc2OC)cc1OCC 587903615 KVFSIHUILJFRGT-UHFFFAOYSA-N 379.283 5.589 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(Cl)ccc1OC(F)(F)F 587915463 VOGPTVRIRCIOEF-UHFFFAOYSA-N 375.173 5.495 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Br)sc2c1 587920973 OKEADCSAQNGTCA-UHFFFAOYSA-N 378.678 5.121 30 1 GKEF CC1(C)CCC2=C(C1=O)C1=CC[C@H]3[C@](C)(CC[C@H]4CCC(=O)C[C@]43C)[C@]1(C)CC2 2356401644 LDCJATJEGVAOGI-CNMQBVATSA-N 394.599 6.594 30 1 GKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc(C(=O)C=Cc2ccccc2O)c1O 2356609763 MLRYCHSAJGGCTE-LJQANCHMSA-N 392.495 5.791 30 1 GKEF CN(C)CCNc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1 28474189 YSUJGWDDWJBNBA-LICLKQGHSA-N 386.495 5.349 30 1 GKEF N#Cc1c(-c2cccc(F)c2)c(NCCc2ccccc2)n2c(Cl)cccc12 34849736 FZTAZWACSBKKNR-UHFFFAOYSA-N 389.861 5.925 30 1 GKEF O=C1/C(=C/c2ccc3ccccc3c2)CNC/C1=C\c1ccc2ccccc2c1 72175048 MVRZGJXGSVKUPK-RYQLWAFASA-N 375.471 5.632 30 1 GKEF C=C1C[C@@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 85547280 GIVMAFRVDUFMPC-NXQKNFRKSA-N 386.620 6.276 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)O)OC 85913251 BTPZKFURZIERSN-DEOSSOPVSA-N 398.672 8.298 30 1 GKEF biogenic C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H](OC(=O)C(C)C)C3 238760251 HCTNHHCUTSJYMD-PXKXPBRQSA-N 388.548 5.218 30 1 GKEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587623143 ZKNZBZMUGPNBOO-SECBINFHSA-N 383.224 5.240 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc3ccccc23)N1 587732643 LZISSTALGWDBKC-LRTDBIEQSA-N 395.275 5.043 30 1 GKEF C=CCc1ccc(OCCCC)c(-c2ccc(OCCCC)c(CC=C)c2)c1 653845099 ODWDFPJIMBBBFF-UHFFFAOYSA-N 378.556 7.168 30 1 GKEF N#CCCCC[C@@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21 963099445 HIADZMDZJOIWFY-AVRDEDQJSA-N 383.898 5.222 30 1 GKEF O=C(O)c1ccccc1NN=C(c1ccccc1)c1ccc(Br)cc1 2356819289 FAXLJAQFSCZRDA-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF C#Cc1cccc(Nc2ncnc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1 49088350 FQFXJYXFHKOMBH-UHFFFAOYSA-N 393.277 5.580 30 1 GKEF CCCCCCCCCCCCCCc1ccc(NC(=O)C2(C(=N)N)CC2)cc1 49781169 GWUWBWXGKZJCNN-UHFFFAOYSA-N 399.623 6.585 30 1 GKEF O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccccc1 84587147 PTNUSSPGYZDTAY-UHFFFAOYSA-N 379.439 5.061 30 1 GKEF C=C(CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@@H](COC(C)=O)OC(C)=O 85992051 FNZVJSUYFIJHQQ-AZKZNFPZSA-N 390.564 5.616 30 1 GKEF biogenic CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)O[C@H](CO)C1=O 100871152 JVPNMUXJVIRQSQ-SQUSKLHYSA-N 394.552 5.323 30 1 GKEF Cc1cc(C)c(C2=C(C(=O)c3ccc(F)cc3)C3(CCCC3)OC2=O)c(C)c1 103183868 XKFCZAJJDCWKKT-UHFFFAOYSA-N 378.443 5.257 30 1 GKEF CCCCCCC/C=C/Cc1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O 586990804 HGVMHVMOPDZNTD-MDZDMXLPSA-N 399.534 6.919 30 1 GKEF C=C(C)[C@@H]1CC[C@H](C)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351659 GVRPNWPWNWUWQZ-XGTGRRFMSA-N 380.459 5.641 30 1 GKEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@]1(C#N)Cc1ccc(F)cc1)CC2=O 587466412 KZCUUBIANZYZPP-ZEQRLZLVSA-N 393.458 5.124 30 1 GKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507854 TYLXFDPMAJSWLN-MHZLTWQESA-N 393.486 5.655 30 1 GKEF CC[C@H](CC=CCCC(=O)O)CCCCC[C@H](C=O)[C@@H]1C=C(CCN)CC1 2356307766 QOOVXEMIAXGRDM-ILWGZMRPSA-N 377.569 5.275 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356476537 FVSURVHZCJNSAJ-UGKGYDQZSA-N 396.527 5.560 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccco1 2356568907 GGOXAZFFJDKPQA-KZCACSBKSA-N 382.500 5.337 30 1 GKEF O=C(/C=C/c1ccccc1)OCC#CCSc1cnc2ccccc2c1Cl 103276119 KRPOTOKPDJLUCN-OUKQBFOZSA-N 393.895 5.240 30 1 GKEF Fc1c(F)c(F)c(/C=C\c2nc3ccc(C(F)(F)F)cc3[nH]2)c(F)c1F 587135159 UORCAGKSLZZRCD-RQOWECAXSA-N 378.222 5.448 30 1 GKEF N#Cc1ccc2c(C(=O)c3csc(-c4ccc(C(F)(F)F)cc4)n3)coc2c1 587277727 DSFDVTDAIICVCI-UHFFFAOYSA-N 398.365 5.678 30 1 GKEF Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CCC#N)cc1 587622443 BHOXDQJKIIQEPO-UHFFFAOYSA-N 379.261 5.238 30 1 GKEF N#Cc1c(-c2cccc(I)c2)[nH]c2ccc(F)c(Cl)c12 587630927 TVKXCUMDSLUAJT-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF C=C1CC[C@](C)([C@H](C)CC(C)=O)[C@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356429245 PFCNVQZQCYFITI-JNFQGABESA-N 396.615 6.840 30 1 GKEF COc1cc2ncc(C#N)c(Nc3ccc(F)c(C(F)(F)F)c3)c2cc1OC 3815294 JOFXBKKTSVGEOP-UHFFFAOYSA-N 391.324 5.025 30 1 GKEF O=C1/C(=C/C=C/c2ccccc2)CC[C@@H]1CNc1ccc(Br)cc1 5581858 AHKPMFYWVJHYCY-LROGJUJGSA-N 382.301 5.480 30 1 GKEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(C(F)(F)F)cc2)cc1 13589541 HLWVLPCXCMVEAA-UHFFFAOYSA-N 380.479 5.579 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Cc1ccccc1)CC1=CC(=O)CC[C@@]13C 13742309 HQCZIACCVMWDJB-WVSGMKLRSA-N 376.540 5.556 30 1 GKEF CC(C)(CCCCCCCCCCC(C)(C)[C@@H](C#N)C(=O)O)[C@@H](C#N)C(=O)O 26181194 NIAQBXMWIQZEBR-ROUUACIJSA-N 392.540 5.389 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2F)C(C)(C)CC[C@H]1O 40848134 FPUWCVBFKIYGKR-FCPFTTJTSA-N 382.397 5.480 30 1 GKEF COc1ccc(/C=N/N=c2c3ccccc3[nH]c3ccccc23)c2ccccc12 45202727 CQQNMMMRKUUKGI-WGOQTCKBSA-N 377.447 5.418 30 1 GKEF CCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 49757417 PLJJEQKNYRYSNX-JJIBRWJFSA-N 386.467 6.148 30 1 GKEF N/C(=N\c1cccc2ccccc12)SCC(=O)c1ccc(Cl)c(Cl)c1 68583974 JUIBHIWMKNBZTM-UHFFFAOYSA-N 389.307 5.709 30 1 GKEF biogenic C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)C1 72182540 PASVNMMFLLGSNW-BHJUNGBRSA-N 375.472 5.141 30 1 GKEF CCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC(C)=O)C1=O 85602884 POIGXLYMKZJQSX-UHFFFAOYSA-N 378.509 5.489 30 1 GKEF biogenic CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1 95584803 QZJQFFWTQISVCU-UHFFFAOYSA-N 386.624 6.412 30 1 GKEF CCCCCCC[C@@]1(c2ccc(N)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587473565 XSWMEXAAONLFMM-VWLOTQADSA-N 395.543 6.148 30 1 GKEF CCCCCCC[C@]1(c2ccc(O)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587475948 BGLSMKADHPUCDW-RUZDIDTESA-N 396.527 6.272 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN2C(=O)OC(C)(C)C 587908965 NFMSMQLKBBGMAR-UHFFFAOYSA-N 383.875 5.046 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCCCCCCC 2356669312 WWHBGRQNRIORRZ-UHFFFAOYSA-N 378.729 10.555 30 1 GKEF O=C(O)c1cccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 68582157 ZMSSXFDLSWRGIZ-UHFFFAOYSA-N 385.250 5.556 30 1 GKEF biogenic N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1 96907782 XLXCMWODNIWATL-UHFFFAOYSA-N 376.872 5.056 30 1 GKEF Cc1ccc(Cn2c(/N=C/c3ccc([N+](=O)[O-])o3)nc3cc(C)c(C)cc32)cc1 103280267 ISLAFFNREMNDTQ-FSJBWODESA-N 388.427 5.262 30 1 GKEF Cc1cc(C#N)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1 144708000 JTWZTNIVBHRYSE-UHFFFAOYSA-N 381.332 5.633 30 1 GKEF Fc1c(F)c(F)c(/C=C/c2nc3ccc(C(F)(F)F)cc3[nH]2)c(F)c1F 587135158 UORCAGKSLZZRCD-DUXPYHPUSA-N 378.222 5.448 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1C 587902198 AHWNOJUVPAKNLF-UHFFFAOYSA-N 393.826 5.757 30 1 GKEF C=C[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H]1N(C)COC[C@]41C 2356497744 XRAXOBMGDOKQGR-MVMQXOPTSA-N 381.604 5.966 30 1 GKEF C[C@H]1CCC([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1 2356745581 LGMIOFBBNYCMNF-QMRGCXQPSA-N 395.631 6.642 30 1 GKEF CC1=C([C@@H](CCCCCC(=O)O)c2ccc(F)cc2)C(=O)c2ccccc2C1=O 26376090 WKCJFRYCYWWCKB-SFHVURJKSA-N 394.442 5.340 30 1 GKEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1 29236209 GHNVVDAQSLCEMR-UHFFFAOYSA-N 377.252 5.452 30 1 GKEF CC1CCN(CCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1 40918979 BGJUEMPRZGQTHT-NTCAYCPXSA-N 391.555 5.864 30 1 GKEF CCCCCCCCn1cc(C(=O)C(=O)c2ccc(Cl)cc2Cl)nn1 96932338 ZNHKUEPMPMUEQF-UHFFFAOYSA-N 382.291 5.011 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)CC[C@@H]23)O1 238781761 KBVUMTBTOOWMSA-CBTKKQBYSA-N 384.560 5.151 30 1 GKEF Cc1ccc(NC2(c3nc4cc(C#N)cc(Br)c4[nH]3)CCCC2)cc1 587237762 WDLBSSZDISAOND-UHFFFAOYSA-N 395.304 5.387 30 1 GKEF O=C(c1ccc(F)cc1)c1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12 587633983 RPXJVLWEJJTOLV-UHFFFAOYSA-N 375.243 5.331 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(SC)cc1F 587914645 ARLQZJJAVLTXOV-UHFFFAOYSA-N 385.685 5.372 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1 587916682 SCFYJPQRGHIHRF-UHFFFAOYSA-N 397.789 5.588 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 6482792 XRCIYJJTNSAVKA-PBDNMSNCSA-N 387.564 5.691 30 1 GKEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(C)c(C)c1 29489466 DUZCCUMUHIYZNO-LJQANCHMSA-N 396.585 5.226 30 1 GKEF CCCCCCCCc1ccccc1CCCCCCCC(=O)C(F)(F)F 34803428 GGQGQIHOOFIOBZ-UHFFFAOYSA-N 384.526 7.604 30 1 GKEF CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 102943261 SKSSZZCUVRWMLJ-VACZPMSGSA-N 377.328 5.822 30 1 GKEF C[C@@H]1/C(=N\C(=O)Nc2c(Cl)cccc2Cl)N(C)C[C@@H]1c1ccccc1 169315604 HYECWRXDVGLCKC-MLYRWQKGSA-N 376.287 5.289 30 1 GKEF C=C1CC([C@]2(CCCOC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587345854 HFZVLWYRJHOPAY-UPVQGACJSA-N 396.458 5.022 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1 587905056 JPPDZFDOCBSDCD-UHFFFAOYSA-N 397.865 5.267 30 1 GKEF CCOP(=O)(Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1)OCC 587917488 KSUKUTDYUIWNCG-UHFFFAOYSA-N 392.819 5.515 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncnc2[nH]1 587965325 RCCMSLMTPYSEFN-JXUWAXIJSA-N 394.563 5.290 30 1 GKEF CCCCCCCC[C@@]1(CCC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962618263 BYRSPQRQULWNCU-DVECYGJZSA-N 375.597 6.326 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O 2356422383 AYNFEPVYJBGXLS-WPXSQTJOSA-N 396.615 6.408 30 1 GKEF C=C(C)[C@@H]1C=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@](C)(CCC(=O)O)C1 2356651265 HEBMDXWQOCVFOC-WWEVIYMKSA-N 396.483 5.201 30 1 GKEF C=CC(C)(C)c1cc(O)c2oc3c4c(ccc3c(=O)c2c1O)C=CC(C)(C)O4 15252036 ASXVMGWYMBILOY-UHFFFAOYSA-N 378.424 5.005 30 1 GKEF biogenic O=C(Nc1ccccc1)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2F)c1 28476708 XSHVLAIJBWFMBR-ZRDIBKRKSA-N 378.378 5.505 30 1 GKEF CCn1c2ccccc2c2cc(/C=N/N=c3/cc(C)[nH]c4ccccc34)ccc21 38889682 ABTPQIPBAGTLCD-WGOQTCKBSA-N 378.479 5.539 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(COC(C)=O)cc1 42920417 NLRQLGRYHWIVDJ-UHFFFAOYSA-N 389.624 7.643 30 1 GKEF CCCCCCCCN(CCCCCCCC)C(=O)Nc1ccc(C)cc1C 43260870 VEBHMHPYDVREKI-UHFFFAOYSA-N 388.640 7.858 30 1 GKEF CCCCCCC[P@@](=O)(OCC)OCc1cccc(Oc2ccccc2)c1 43649196 ATSPJWSPZOZBIJ-HHHXNRCGSA-N 390.460 7.196 30 1 GKEF Oc1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1 53243104 IJOHVCMNNZZTLP-YDZHTSKRSA-N 384.464 5.151 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 253733564 GTJUESKPUVZGKA-PAVXZKNWSA-N 389.326 6.016 30 1 GKEF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c21 587030908 MHYACRSXUXNZJJ-ZDUSSCGKSA-N 383.480 5.265 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2c1 587064364 JPHKDLVCUOWWNI-UHFFFAOYSA-N 384.222 5.580 30 1 GKEF Fc1ccc2c(c1)C[C@@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)O2 587173398 CLQUVLKZWQFOHB-ZDUSSCGKSA-N 390.258 5.416 30 1 GKEF C=CCc1cccc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587182863 PQDBRHWTMIUFJH-UHFFFAOYSA-N 394.643 5.216 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OC(C)C)cc(OC(F)(F)F)c1 587915532 WYDBHQIRMJBHTB-UHFFFAOYSA-N 384.781 5.434 30 1 GKEF CC(C)[C@]1(CB2OC(C)(C)C(C)(C)O2)NCCc2cccc(-c3ccccc3)c21 962663309 GDYRRGGSWAVEMH-VWLOTQADSA-N 391.364 5.443 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C2OC(C)(C)N=C2C=C(OC)C1=O 2356798540 SQDJTVLQQBARPU-YXHPPRPLSA-N 397.559 5.750 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@H]1O[C@H](OC)C/C1=C\OC(C)=O 15164940 PXOFARYWBBMFBJ-NVRGRNICSA-N 376.537 5.384 30 1 GKEF CCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 42989590 WGZUNRNJZJIWIR-UHFFFAOYSA-N 377.613 5.155 30 1 GKEF O/N=C(\NC1CCCCC1)c1cccnc1Oc1cc(Cl)ccc1Cl 72180212 LWHBMFUDWRAYTM-UHFFFAOYSA-N 380.275 5.239 30 1 GKEF C#Cc1cccc(Nc2ncnc3sc(C(=O)c4cc5ccccc5[nH]4)cc23)c1 82149208 IQQUFFPEUPNLMU-UHFFFAOYSA-N 394.459 5.129 30 1 GKEF CC[C@@]1(C)CCC[C@]2(C)[C@@H]3C[C@H](O)[C@@]4(C)[C@@H](CC=C5C(=O)C=C[C@@H]54)[C@]3(C)CC[C@H]12 255209936 FSTDPDXSZVDLBN-AEYJSPJCSA-N 396.615 6.098 30 1 GKEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504883 GUVSILGKDHXZCT-QUCCMNQESA-N 385.385 5.225 30 1 GKEF CCOP(=O)(Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)OCC 587918064 YYMGTSUDVMPFNG-UHFFFAOYSA-N 392.819 5.515 30 1 GKEF Cc1ccc([C@@]2(C(C)(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963205015 MZVUJWAZRNHDGN-XCZPVHLTSA-N 394.562 6.408 30 1 GKEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1 2356336669 PGEHXJQIJSYLEL-BJLQDIEVSA-N 392.465 5.480 30 1 GKEF C=C(C)C(=C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356680243 ALRMOHDSPKRMGT-UGAHOBSISA-N 396.659 7.475 30 1 GKEF C[C@]12CCC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1 95558313 YSQKPPYWORFJOF-USXZWKKNSA-N 385.507 5.861 30 1 GKEF C=C(C)C1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2Cl)CC1 96282295 FMERZJYOXXKTLF-ZDLGFXPLSA-N 391.920 5.425 30 1 GKEF CCCCCCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 135677277 QXVZXNLZKUQGFQ-YNDVRPKCSA-N 398.631 7.064 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1 143558398 SUNXDVSYCBNBMW-KETROQBRSA-N 384.472 5.215 30 1 GKEF C=CCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586993607 YKLMWHKJGJASCZ-UHFFFAOYSA-N 379.415 5.384 30 1 GKEF N#Cc1cccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c12 587082438 OGYFDVZZYLHPRY-UHFFFAOYSA-N 396.837 5.676 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)c(OC)cc1O 1857550101 LUQQXTNQRMNIPI-JLHYYAGUSA-N 377.484 5.016 30 1 GKEF CCCCCCCn1c(-c2cc(-c3ccc(C)cc3)[nH]c(=N)n2)nc2ccccc21 1857651709 PKVDFBOYVKLCPG-UHFFFAOYSA-N 399.542 5.852 30 1 GKEF CCCCC=CCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC)C1=O 2356399829 HWCJPRWEOPYYAN-UHFFFAOYSA-N 376.537 6.128 30 1 GKEF CCCCCCC=CCCC[C@@H]1C=C[C@@H](Cc2ccccc2)[C@H](CC(=O)O)C1 2356774541 AIGWASXZMUQXJU-DSITVLBTSA-N 382.588 7.209 30 1 GKEF Cc1cc(/N=C(/Nc2nccs2)NC2CCC(C)CC2)c2ccccc2n1 26167810 KPOXUTOPFVWFCM-UHFFFAOYSA-N 379.533 5.268 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2C3CCC(CC3)[C@@]12N1CCCCC1 33754456 UYPGLQLIUCDFLS-PWERISCYSA-N 397.562 5.841 30 1 GKEF CCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1 43598677 MWFLXYURAGYJTG-UHFFFAOYSA-N 383.532 6.516 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccc(CC)cc1 95576571 ZEFZUEPWIMZEFF-HSZRJFAPSA-N 375.597 6.100 30 1 GKEF CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1 102926546 RGDROPLWZAWNIU-QPKWNKRCSA-N 378.468 5.211 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc3c(c2)CN(c2ccc(C)cc2)CO3)cc1 103290893 OAZJHOKNNSPCFD-NTUHNPAUSA-N 385.463 5.256 30 1 GKEF CCCCCCCCSC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169363154 UWCTZFQYUZBQHO-SDFYBUASSA-N 382.610 6.075 30 1 GKEF CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 255227103 LNXZHBIVLDLUIO-UGYFUHEHSA-N 384.604 5.906 30 1 GKEF CCc1ccc(-c2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cs2)cc1 587015667 GWHFFYIEUJDEFZ-UHFFFAOYSA-N 398.413 5.806 30 1 GKEF Fc1cc2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2cc1C(F)(F)F 587112332 LOUJYZAMRWDCOG-UHFFFAOYSA-N 399.269 5.955 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(C#N)cc1)CC2=O 587466585 AKDIDDCKLXVLLK-RUZDIDTESA-N 383.447 5.125 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2cc(C#N)ccc2cc1Br 587907096 DVLATAHQFVLZLJ-UHFFFAOYSA-N 396.671 5.536 30 1 GKEF C=C1C[C@@H]2OC[C@]3(C)CCC[C@@](C)([C@H]23)[C@@H]1CCC(C)=CC[C@H]1OC(=O)C=C1C 2356647074 AJPYFXPUFKKLLQ-FCSSFFQMSA-N 384.560 5.762 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Br)cc1)C2 102025826 AYCKYQZPQHKMFZ-NJYVYQBISA-N 399.332 5.168 30 1 GKEF O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccccc1)N1C(=N2)Sc2ccccc21 103238729 LDQMYNOWVATLFF-NRFANRHFSA-N 394.455 5.043 30 1 GKEF N#Cc1ccccc1SCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586964536 GHJPONIOCLACFR-UHFFFAOYSA-N 398.516 6.004 30 1 GKEF N#CCC[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336349 MVJPIAUWQKNLSE-YTJPUZGESA-N 379.431 5.123 30 1 GKEF CCCc1c(O)ccc2c1O[C@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)CC2=O 587463642 CCLQHLVFTXYJFI-APWZRJJASA-N 389.373 5.005 30 1 GKEF C=C(C)COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789802 DNGCRLJSKCMSEZ-RNODOKPDSA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C=O)oc1Sc1ccc(C)cc1 587919900 ZXHOXLIQUKCGOR-UHFFFAOYSA-N 382.868 5.614 30 1 GKEF CCCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1 653700779 HRLMSTAOSNSHHN-UHFFFAOYSA-O 398.655 8.094 30 1 GKEF C[C@]1(c2ccc(C#N)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832382 PDCIFXCTCLMRBH-AREMUKBSSA-N 393.490 5.028 30 1 GKEF COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356376359 QWEIPUWVMOGBBC-YALATQFOSA-N 384.560 5.500 30 1 GKEF CCCCCCCCCCCCCCC=C1CC(=O)c2c(O)cc(O)cc2O1 2356506300 IQTHAFCOBIWDSO-UHFFFAOYSA-N 388.548 7.038 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@H]2C1 2356521630 GQQQTJSOCOYYJX-QFZWGZQFSA-N 394.511 5.115 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3C=C[C@@H]4C5(CCCC5)CC[C@]4(C)N3)=CC(C)=C2C1 2356776949 ZEKHVNLKFPFMCE-ZXTWZYEISA-N 391.643 7.273 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@H]3C(=O)CC)N4C)ccc12 13862680 HNDBRFIOUNWISY-ONFVETCGSA-N 377.528 5.427 30 1 GKEF COc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2OC)c2ccccc12 35086222 ZYBNBYUHWXNPOB-XUIWWLCJSA-N 394.474 6.358 30 1 GKEF CCCCCCCCCCCCCCCCOC[C@H](CN(C)CCO)OC 38143132 YFPBLEHKFFYPMS-QHCPKHFHSA-N 387.649 5.423 30 1 GKEF N#Cc1sc2ncnc(Nc3ccccc3Cl)c2c1-c1ccc(Cl)cc1 96922368 JHXUPDHTEVQSQN-UHFFFAOYSA-N 397.290 6.280 30 1 GKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCCNC 100036386 SFLXSAZUWOKRAZ-UHFFFAOYSA-N 379.522 5.821 30 1 GKEF CC1(C)[C@@H]2CC[C@]1(C)C(O)=C2/C=N/CC/N=C/C1=C(O)[C@@]2(C)CC[C@@H]1C2(C)C 103520714 PEYQLCMKUACSQZ-LXMPXFIKSA-N 384.564 5.664 30 1 GKEF C=C(CC(C)C)C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCO 238749092 RRRVHPRHEJWEHW-NMFDOULDSA-N 376.669 8.257 30 1 GKEF CCCCC[C@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587891035 KQSGLRCIVXLYMB-KRWDZBQOSA-N 392.370 5.962 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)C(=O)CCC2 587910061 IYSUGSFDMWBZEJ-UHFFFAOYSA-N 389.676 5.030 30 1 GKEF CCCCCCCCCCCCCCCCCC=CC[C@@H](O)CCC(=O)CC 2356443847 AWPJLCISOZPBOG-AREMUKBSSA-N 394.684 8.314 30 1 GKEF CC1=CC[C@]2(C)C(=O)C3=C([C@H](C)CO3)[C@@H]2CC=C(C)[C@H](O)CCC(C)=CCC1 2356600178 CJJJHTLMMJCBIR-QDMVCWPOSA-N 384.560 5.666 30 1 GKEF C=C[C@@](C)(CCC=C(C)C)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 28477817 QLDAISHJKMTMHF-VWLOTQADSA-N 390.479 6.061 30 1 GKEF O/N=C(/c1ccc(Oc2cccc3ccccc23)nc1)N1CCCc2ccccc21 72184754 QLAKIWFZXWYTAE-RFBIWTDZSA-N 395.462 5.616 30 1 GKEF C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc(Cl)cc1 169338347 PEPBQKSRHUTNFK-LNHBQHCISA-N 388.323 5.644 30 1 GKEF Cl/C(=N\Nc1ccc(Br)cc1)c1cc2c3c(cccc3n1)CC2 587208540 UCRZWMVTXXJKGL-NKFKGCMQSA-N 386.680 5.108 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C(C)C)c1 587901201 ZXURDPDWOMHQSM-UHFFFAOYSA-N 378.697 5.217 30 1 GKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CCC=C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O 2356403008 XIDYYUJBKKSTQB-ATYIMOBGSA-N 396.659 7.619 30 1 GKEF CCC=CCCCCCCCCCCCCCCC[C@]1(O)CC(=O)C=C[C@H]1O 2356420872 QOVKJPVDCVBFJX-RPBOFIJWSA-N 392.624 6.425 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)C1=O 2356600423 LJTSIMVOOOLKOL-RZUBCFFCSA-N 390.564 5.496 30 1 GKEF CC1(C)OC(=S)Nc2ccc(-c3cc(C#N)cc(OC(F)(F)F)c3)cc21 13488862 RGDZKCWPZQMVRI-UHFFFAOYSA-N 378.375 5.086 30 1 GKEF CCCC[C@@H]1Cc2cc(OC)ccc2-c2c(/C=N/O)c3ccc(OC)cc3n21 13606374 XYHWCFJBHSLFKV-HUSFYUSLSA-N 378.472 5.421 30 1 GKEF COc1ccc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3cc2c1 27419375 ZCPWWSFDWARGNB-UHFFFAOYSA-N 394.261 6.319 30 1 GKEF Cc1cc(C)c(-n2c[n+](CC(=O)c3ccc4ccccc4c3)c(C)c2C)c(C)c1 40951293 LHDJYEBWVSUDMI-UHFFFAOYSA-N 383.515 5.343 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(OC(C)=O)cc1 42989318 GNYFUXJECCTVGL-UHFFFAOYSA-N 375.597 7.505 30 1 GKEF CCCCCCCCCCCCCCCCN(CC)c1ccc(C(=O)O)cc1 43599092 AJQJXNZNRGZLCV-UHFFFAOYSA-N 389.624 7.692 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C[C@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 58549662 GOFPYVGJAASCMJ-HUSAKTLJSA-N 376.540 5.556 30 1 GKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)OC)cc21 72105936 CRWYRFRHYWAFHV-QGZVFWFLSA-N 399.962 7.085 30 1 GKEF CC1(C)CC(=O)[C@H]2C(=NC3=C(C(=O)c4ccccc43)[C@@H]2c2ccc(Cl)cc2)C1 137040033 WGBQGALKPRHJNG-WOJBJXKFSA-N 389.882 5.491 30 1 GKEF C=CCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587375315 KXYPMGMWPWXGAE-QGZVFWFLSA-N 378.255 5.155 30 1 GKEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356715062 OWYXOXZSAKVGHJ-WDBPTZQDSA-N 396.659 7.619 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)C[C@]4(C)[C@H]3CC[C@@]12C 2356808428 YTRVKBQMUFZDBD-GUVHFLRQSA-N 398.631 7.115 30 1 GKEF CCCCCCC[C@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 14263220 SGCKZCSGHFPYCB-RXVVDRJESA-N 387.564 6.164 30 1 GKEF CCC(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)/C=C(\C)C(=O)[C@@H](C)C[C@@H](C)CC 34187374 SAGGQHAINZRITL-NYSCOUJVSA-N 388.592 6.287 30 1 GKEF CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(S)c2C#N)cc1 49000009 XUDUABPWLBDVGV-UHFFFAOYSA-N 384.548 6.578 30 1 GKEF COc1ccc(C(=O)/C=C/c2ccc(/C=C/c3ccc(O)c(OC)c3)cc2)cc1 82155367 KNQAIWINWRNHJP-WESQECEQSA-N 386.447 5.476 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC)[C@H](C)CCC 169622431 OEFSJNQHBJUFFJ-JWQCQUIFSA-N 396.700 9.006 30 1 GKEF Cc1ccc(-c2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(C)s2)cc1 587013552 QHYIEGMEUQZBME-UHFFFAOYSA-N 398.413 5.861 30 1 GKEF C=CCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587367783 VSMRSRJFAQMISN-UHFFFAOYSA-N 399.534 7.726 30 1 GKEF C=CC[C@H](/C=C(\CC)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)CC 587817383 BMGKSWKIXPVUTK-NEJVDCPOSA-N 380.345 6.102 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc(N)cc1Cl 587902745 OQPKILGKIUUGPO-UHFFFAOYSA-N 384.262 5.776 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)C=CCC(=O)OC 1857622852 XFVGFGDOAUASPM-MBSDFSHPSA-N 393.483 5.062 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCCCCC(=O)O 2356435088 QIVQYKLZAIRQLU-UHFFFAOYSA-N 380.657 8.839 30 1 GKEF CC(=CCCc1ccoc1)CCC=C(C)C(=O)CC[C@H](C)C=C1C=C(C)C(=O)O1 2356459846 BEQGJLVJAVYVFJ-IBGZPJMESA-N 396.527 6.257 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COC(=O)C=Cc1ccc(O)c(O)c1 2356539196 FYGCUXVXJFRURK-MEKIYTOJSA-N 384.516 5.453 30 1 GKEF O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1 36388372 XZFCRRYSTSHLFG-CYBMUJFWSA-N 385.212 6.542 30 3 GKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccccc1Cl 13558009 VIWKJQUUNJGRMU-IBGZPJMESA-N 399.855 5.057 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc2ccccc12 17532724 KUXLSWPLRCFOIW-BZMGOTJRSA-N 395.458 5.812 30 1 GKEF CCCCCCCCCCCCCCN[C@@H]1CCC[C@H](P(=O)(O)O)C1 36178443 GFAWKWDBAGVYFO-UXHICEINSA-N 375.534 5.766 30 1 GKEF in-vivo CCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=O 36349898 QPOBBHMMNAAKPM-UHFFFAOYSA-N 375.509 5.376 30 1 GKEF [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1 64416785 PWWCMEJOIHJARC-UHFFFAOYSA-N 394.390 5.773 30 1 GKEF CSc1ccc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)cn2)cc1 72181937 YXKRBLXXTAWQEZ-DOTOQJQBSA-N 399.560 5.536 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(C1CCCCC1)[C@@H](N)C=O 85545001 WEJZVJWSUUPTEU-NVEHXTNMSA-N 383.620 5.898 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCC(=O)C[C@]1(O)CCCC(=O)C1 220165487 HIUVOOPBIGMJAZ-RUZDIDTESA-N 394.640 7.081 30 1 GKEF N#Cc1cc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2cc1C#N 586976017 RQFNPEVHEUIWBF-UHFFFAOYSA-N 392.043 5.043 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4ccc(F)c(Cl)c4c3C#N)c2C)cc1 587631466 NAYQJTGZBJSIME-UHFFFAOYSA-N 391.877 6.469 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2ccn(C(=O)OC(C)(C)C)c2c1 587908022 ZEGQTAKHKSBRIU-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCCC1 2356603542 KRIRFDNYHWJQPT-QDNGFUOWSA-N 396.659 7.837 30 1 GKEF N#Cc1ccc(-c2ccc(Oc3cncc(NCCC4=CCCCC4)n3)cc2)cc1 82068491 HLKRISVSQQUERQ-UHFFFAOYSA-N 396.494 6.110 30 1 GKEF CCCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95562113 SZFDROPAZKOECJ-IBGZPJMESA-N 398.547 6.317 30 1 GKEF CCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCC)c1 95601902 VAFXVORLQZJRGS-UHFFFAOYSA-N 377.573 7.140 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1)C2 102009083 XNSCEIAPPDROEG-NJYVYQBISA-N 388.433 5.424 30 1 GKEF COc1ccc([C@@H]2CC(O)=C/C(=N/c3sc4c(c3C#N)CCCC4)C2)cc1 104109174 NJLSVWMDPKMZDB-HXNWEGJNSA-N 378.497 5.599 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 195347134 WQMRPCPDTDGHQH-RSUVLSHYSA-N 389.326 5.872 30 1 GKEF CCOc1ccc(/C=C/C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1OCC 587278982 CIFDEQUOYKUYRN-WEVVVXLNSA-N 381.384 5.035 30 1 GKEF N#Cc1ccc2c(C(=O)c3c(C(F)(F)F)cccc3C(F)(F)F)coc2c1 587279099 ZXXKLBJGLYLZSP-UHFFFAOYSA-N 383.247 5.573 30 1 GKEF CCCCCCC[C@]1(c2ccc(N)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587473564 XSWMEXAAONLFMM-RUZDIDTESA-N 395.543 6.148 30 1 GKEF Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1Cc1ccccc1Cl 587633282 XTXAPLRUSKCMER-UHFFFAOYSA-N 377.850 5.966 30 1 GKEF CCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653794499 IVUXRXIUHJUOGX-UHFFFAOYSA-N 391.474 5.534 30 1 GKEF C#Cc1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@@H]1c1cccc(O)c1 1857619767 GBXRYLLZCFJMIF-XMMPIXPASA-N 381.456 5.240 30 1 GKEF CC1(C)CCc2cc(C=CC(=O)c3cc4c(cc3O)OC(C)(C)CC4)ccc2O1 2356384766 BQMZTQFILQAXNK-UHFFFAOYSA-N 392.495 5.496 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC=C(CCOC(C)=O)COC(C)=O 2356573852 CCZFRRDGJIMVHP-WJXFIBLPSA-N 390.564 5.618 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCCCCC 2356659501 GMALOSXOAZRFTF-SXOMAYOGSA-N 394.728 9.766 30 1 GKEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1Cl 13780365 PEUPDWDWQPWHBZ-VXLYETTFSA-N 395.867 5.477 30 1 GKEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C 13781721 RVTLXKSJDYALPU-WOJBJXKFSA-N 381.560 6.755 30 1 GKEF COc1cc2ncc(C#N)c(N(C)c3ccc(Cl)cc3Cl)c2cc1OC 13862187 XBUSGVWJUBPMBA-UHFFFAOYSA-N 388.254 5.198 30 1 GKEF C#Cc1ccc2c(c1)Cc1c-2nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587367449 QRSYRQLRRXFURH-UHFFFAOYSA-N 387.438 6.209 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(Cl)nc1-c1ccccc1 587902843 QUBUKLSEHXKBSG-UHFFFAOYSA-N 379.246 5.335 30 1 GKEF CC(C)C[C@H]1C[C@]2(CC[C@]3(C(C)C)C[C@H]23)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C 1772574853 AWVVHJNYLKQUAI-SBWJZRSDSA-N 386.576 5.722 30 1 GKEF O=C(/C=C/C=C/c1ccnc2ccccc12)/C=C/C=C/c1ccnc2ccccc12 1857552195 MTRYIFAVCVZFHI-OCWUVSDQSA-N 388.470 6.191 30 1 GKEF CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356363593 NYUKFLANADKCQF-NRFANRHFSA-N 393.616 5.598 30 1 GKEF C=C1CC[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]1CC(=O)O 2356721809 OYRYQNANNSGCDK-FXSVLNLJSA-N 376.537 5.218 30 1 GKEF CCCCCCC=CCCC[C@@H]1C=C[C@@H](Cc2ccccc2)[C@@H](CC(=O)O)C1 2356774542 AIGWASXZMUQXJU-DSNGMDLFSA-N 382.588 7.209 30 1 GKEF CCCCCCCCCCn1cc(-c2nc3ccccc3cc2CCC)nn1 95586393 ZONGXOCEURRPHG-UHFFFAOYSA-N 378.564 6.587 30 1 GKEF CCCCCCCCCCCCCCCCSCCC[N@+]1(C)C=CC(O)=C1 253635086 BUMIDJQZNWSNQS-RUZDIDTESA-O 396.705 7.964 30 1 GKEF C=C(CCCC(C)C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 299848194 UYTUOBVSKUYFBB-UOCBTZAVSA-N 384.648 7.309 30 1 GKEF N#Cc1cccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12 587067899 BCMOCWDPNUNOIP-UHFFFAOYSA-N 385.814 5.201 30 1 GKEF N#Cc1ccc2c([C@@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1 1857597485 ZQTJTBWIFLKGEE-KRWDZBQOSA-N 396.437 6.852 30 1 GKEF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C(=O)O)=CC[C@H]12 2356656356 SQPAMJOSHZSSOT-GKOGHLPFSA-N 382.544 5.744 30 1 GKEF Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccc3C(F)(F)F)n2c1 72141166 FCNSCLIGNAWYHS-UHFFFAOYSA-N 391.396 5.791 30 3 GKEF C=CC[C@@H]1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493634 NYVPFFGPGWDQNH-SFHVURJKSA-N 391.511 6.378 30 1 GKEF Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)o1 40566743 MDBXXGRGDVRCCE-UHFFFAOYSA-N 389.451 5.598 30 1 GKEF CCCCCCCCCCCC/C=C\CCCCCCCCCCCCC 79429046 CXWCGEWKUWAPOE-RFBIWTDZSA-N 378.729 10.555 30 1 GKEF CC[C@@H](C/C=C/CCC(=O)O)CCCCC[C@H](C=O)[C@@H]1C=C(CCN)CC1 85489220 QOOVXEMIAXGRDM-QARRZYRESA-N 377.569 5.275 30 1 GKEF biogenic,in-vitro C=CC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC 85858143 XSXNKVWUGDIIIL-SANMLTNESA-N 394.684 8.314 30 1 GKEF biogenic,in-vitro CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12 103935568 ODQIMRJYYJJROD-OMSIWZRRSA-N 375.468 5.601 30 1 GKEF CC[C@H](C)CCCCCCCCCCCCC(=O)C1=C(O)[C@H](CO)OC1=O 143880426 JMYQJDUUCSPPND-HKUYNNGSSA-N 382.541 5.013 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169316709 XRUMADXUPTWFSN-JKOXPOEKSA-N 398.550 6.404 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3 255260052 PVOXMLZUXQNIHC-NQNUTRRJSA-N 392.627 7.459 30 1 GKEF N#Cc1cccc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c12 587011915 SVIGAIBNOMCCKN-UHFFFAOYSA-N 387.489 6.202 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Cn2cc(C=O)c3ccccc32)c1 587904780 WZIBXPBRKCPCMH-UHFFFAOYSA-N 399.877 5.564 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@@]1(C)C2 2356797483 NZEYJTKCUDRZMA-MLUCJVBMSA-N 395.587 5.527 30 1 GKEF CS/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760684 QENJNZOYYVTEOQ-VZCXRCSSSA-N 377.506 5.370 30 1 GKEF CCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1 43967944 UYPRZCPOUWTRDM-UHFFFAOYSA-N 398.547 5.345 30 1 GKEF CN(Cc1ccco1)/C(=N\O)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72183388 DARADTHXFYTOGD-PYCFMQQDSA-N 392.242 5.042 30 1 GKEF C=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O 73199009 DNMGXMJBUOJKLE-PGMHBOJBSA-N 394.596 7.034 30 1 GKEF Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)cc1 73224953 JOKIPZMKVOKKTO-XKZIYDEJSA-N 379.872 6.188 30 1 GKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255253583 OIMXTYUHMBQQJM-ZLCRMROVSA-N 392.627 7.459 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 587909382 VDSNWYVLBPBAEG-UHFFFAOYSA-N 385.850 5.257 30 1 GKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12NCCc1cc(C)c(F)cc12 962296250 FVQYJWRYBGGDDY-UKILVPOCSA-N 394.534 5.513 30 1 GKEF Cc1cc(F)ccc1-c1ccccc1[C@H](C#N)C(c1cccnc1)c1cccnc1 1772604383 VWXGLTZGEZWEIV-VWLOTQADSA-N 393.465 6.030 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1[N@@]2CCCCCC 1857578479 RAKZQITYBLWIDL-DCUDZGLPSA-N 375.685 8.431 30 1 GKEF C=C(C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O 2356406216 QDIVBOSSFQXZDN-VDKIKQQVSA-N 386.576 5.609 30 1 GKEF CCCCCCCC(=O)CC(=Cc1cc(CCC)ncc1C(=O)OC)C(C)=O 2356614814 IWAPLOITRVNZAP-UHFFFAOYSA-N 387.520 5.113 30 1 GKEF CC=C1C(=O)C[C@@]2(C)[C@]1(C)CC[C@]13C[C@@]14CC[C@H](N(C)C)C(C)(C)[C@@H]4CC[C@]32C 2356648410 ZJCQKCYHGHOOCN-FTKMPYDDSA-N 397.647 6.255 30 1 GKEF CCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349745 KQIMLMKOVJJVNF-UHFFFAOYSA-N 377.525 6.519 30 1 GKEF O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCC2)N1c1ccccc1 49068726 DGEVWFHFQKJUAY-QFGKFHJGSA-N 398.915 5.465 30 1 GKEF C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(/C=N/O)C2 141920753 HWUVXBCAHAQTDH-DVQUUGSRSA-N 375.553 5.595 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2 587907056 DACIBDXQWOYRDH-UHFFFAOYSA-N 383.875 5.046 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356448074 OEUNIWGBYMEXOA-GVJBCBSNSA-N 398.631 6.344 30 1 GKEF CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)CO 2356729470 JQVNCYNADFKYNN-ICDZXHCJSA-N 384.560 5.195 30 1 GKEF N#Cc1ccccc1Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21 28817681 QJEJCKSSRFKQJJ-UHFFFAOYSA-N 384.188 5.368 30 1 GKEF CCCCCCC[P@](=O)(OCC)OCc1ccccc1Oc1ccccc1 43562136 SSRNEPILDIWWSK-MHZLTWQESA-N 390.460 7.196 30 1 GKEF C[C@H]1CCC[C@@H](C)N1/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72183423 UALCDNOMJZBSKJ-YGBQUJJQSA-N 377.847 5.065 30 1 GKEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)cn2)c1 72184372 ZQPWTIFAYNBTOL-PKOBYXMFSA-N 381.520 5.431 30 1 GKEF O=C(/C=C/c1cc2c(c3ccccc13)OC[C@H]1CO[C@@H]2O1)c1ccc(Cl)cc1 73198390 OEBHRAVVSVWOIU-DNWOZEIFSA-N 392.838 5.196 30 1 GKEF CC[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 84669138 SJYGHTUQRHIRJR-WUYCRTRWSA-N 398.675 7.987 30 1 GKEF C=C(CCCC(C)C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 98082571 UYTUOBVSKUYFBB-BYGPWDBASA-N 384.648 7.309 30 1 GKEF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(C#N)cc(Br)c2[nH]1 587952154 ZNEYYKOPSMMCRG-LBPRGKRZSA-N 392.256 5.490 30 1 GKEF CCCCCCCCCCCCNCCCCCCCCCCC(=O)OC 653732477 ABDFHWXRLNOXJL-UHFFFAOYSA-N 383.661 7.181 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356447992 LODVZNAZFNRTCG-URFJDIBFSA-N 376.537 5.226 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@](C)(C(=O)O)[C@@H]2CC[C@@]34CC(=C)[C@@H](CC[C@H]3[C@@]12C)C4 2356613841 ZPBDKKFMYDEJIT-HROMYWEYSA-N 386.532 5.138 30 1 GKEF Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@@H]1c1ccccc1 263590276 GPCOIDYIBJSSGB-SANMLTNESA-N 377.491 6.364 30 3 GKEF Cc1ccc(NC(=O)c2sc3cc(/C(N)=N\C(C)C)ccc3c2Cl)cc1 28471790 PAXMFEXPBDASPC-UHFFFAOYSA-N 385.920 5.229 30 1 GKEF C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OC)c3OC)cc21 28570549 SAGBOZXSVVDBPC-UHFFFAOYSA-N 381.541 5.878 30 1 GKEF C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21 28571829 KFCDOPDJQYNZBD-UHFFFAOYSA-N 381.541 5.878 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO 32840827 KECCPKLXQUOWMI-UHFFFAOYSA-N 386.617 5.925 30 1 GKEF endogenous,in-man CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccc(F)cc1)C2 64560735 LTTSWPKXUCHYDE-UHFFFAOYSA-N 384.882 5.406 30 1 GKEF Cc1cc(F)ccc1NC(=O)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574862 HLYILZAABWMERG-UHFFFAOYSA-N 393.302 5.426 30 1 GKEF biogenic CC(C)(C)CC[C@@]1(C)C(=O)/C(=C2/C=Cc3ccccc3N2)C(=O)c2ccccc21 102823738 VLQZXGWVWJBTFK-CESHLQFJSA-N 385.507 5.929 30 1 GKEF C=C(C)C(=O)O[C@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@@H](OCC(C)C)[C@]2(C)[C@H]1C 238764241 SRCJXKXKNAJRTJ-BISBRFNCSA-N 388.504 5.038 30 1 GKEF N#CC[C@]1(C2CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337772 OXGDRFDEZICWTP-FYYLOGMGSA-N 379.431 5.123 30 1 GKEF C=CC[C@H](/C=C(/CC)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)CC 587817378 BMGKSWKIXPVUTK-BRQAWNFVSA-N 380.345 6.102 30 1 GKEF C=C[C@](C)(CCC=C(C)CC(=O)C=C(C)C)CC(=O)c1ccc(OC)cc1O 2356479065 BIBLPNWIFFORAU-XMMPIXPASA-N 384.516 5.818 30 1 GKEF CC(C)=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 14780716 UENVXGIVHQSJHZ-XYOKQWHBSA-N 392.495 5.717 30 1 GKEF biogenic,in-vitro C[C@H](COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O 28457518 HANHTDHLQMHGRK-INIZCTEOSA-N 384.431 5.028 30 1 GKEF CCCCCCCCCCCCCCCC[P@@](=O)(O)OC[C@@H](N)C(=O)O 73351281 FZPFZLRPSWYRNN-GOSISDBHSA-N 393.505 5.082 30 1 GKEF N#Cc1ccc(-c2ccc(Oc3cncc(NCc4ccccc4)n3)cc2)cc1 82068807 QUZOJAFNQHQNQB-UHFFFAOYSA-N 378.435 5.420 30 1 GKEF C=C[C@@](C)(CC[C@@H]1C(=C)C[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 238745202 CFEOXVWJRPHLSF-VVBFRCHSSA-N 390.564 5.615 30 1 GKEF Cc1ccc(CNC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)cc1 584629850 QBJKQHYUNMYPJT-UHFFFAOYSA-N 393.446 5.137 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3c(s2)C(=O)CCC3)cc1 587921075 RAFIWTGYHKQOHL-UHFFFAOYSA-N 393.895 5.391 30 1 GKEF O=C(/C=C(/C=C/c1ccc(O)cc1)NC1CCCCC1)/C=C/c1ccc(O)cc1 1772616362 RLVLBACOYPCJQE-QCDVCKLYSA-N 389.495 5.200 30 1 GKEF CCCCCCCCn1cc(CN2CC(n3cccn3)C2)c2ccc(OC)cc21 1857636505 UMQXMHALRYRBNM-UHFFFAOYSA-N 394.563 5.264 30 1 GKEF C=C[C@]1(C)C[C@@H](CC=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356639961 KGBJJVNKURZCND-FQRUVTKNSA-N 392.539 6.779 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 80926768 BTCAEOLDEYPGGE-MQYGDLHZSA-N 398.675 7.555 30 1 GKEF Cc1ccccc1S[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 95593749 SMPAEWZVRFFXLG-XMMPIXPASA-N 386.472 5.720 30 1 GKEF CCC/N=c1\c(N/C(O)=N/c2cc(Cl)ccc2C)c(O)oc2ccccc12 103654866 KSYBVWGPZGENQZ-XLNRJJMWSA-N 385.851 5.069 30 1 GKEF CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N1 152919500 BFMJDTYVYKLZHE-MZZVBWTQSA-N 381.604 6.036 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 253633285 KIOCIZQSIWLMRI-DWXCWOAGSA-N 389.539 5.059 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253633289 KIOCIZQSIWLMRI-YHWRFKMISA-N 389.539 5.059 30 1 GKEF FC(F)(F)c1cc(Br)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587089936 JKMLUHHUCYIWCM-QMMMGPOBSA-N 399.491 5.268 30 1 GKEF C=C(Cl)COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587101623 IUSRXSLTIOSMID-UHFFFAOYSA-N 397.861 6.245 30 1 GKEF C=CCc1cccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c12 587144044 HRDYHUYYRDPXLU-UHFFFAOYSA-N 386.426 5.337 30 1 GKEF CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587241801 JWIGDKUBFIAZCX-UHFFFAOYSA-N 386.377 5.105 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(-c3ccccc3)cc1)CC2=O 587469917 QARMGXVDERMSJH-SANMLTNESA-N 397.474 5.786 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2N=[N+]=[N-])N1 587748437 XGZULWISIDXKGT-BMLIUANNSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(F)c1OCc1ccccc1 587915425 QMGOPTBETCRGCD-UHFFFAOYSA-N 384.809 5.606 30 1 GKEF C=C1/C=C/C(=O)/C(CO)=C\C[C@](C)(CCC=C(C)C)/C=C/[C@H]1OC(=O)C=C(C)C 1772602447 GDYWJNOTQUQXQP-SKAAOUJISA-N 398.543 5.177 30 1 GKEF N#CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21 1772648783 QJQHFZWDAXUMOY-UHFFFAOYSA-N 375.516 5.034 30 1 GKEF FC(F)(F)c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1911584061 GARNQPPTYDYEKH-NUGSKGIGSA-N 391.340 5.045 30 1 GKEF CCCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(C)=O 2356432818 NSOQQZAUFCNZHQ-PKTZIBPZSA-N 383.617 5.272 30 1 GKEF COc1ccc(C2=CN(Cc3ccccc3)[C@H](c3ccc(OC)cc3)CC2=O)cc1 199717041 WKMCTHCASHDONB-VWLOTQADSA-N 399.490 5.261 30 3 GKEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC1CCCCC1 26404335 QLJSQRVXMOGBQC-WPCWPIEDSA-N 397.603 5.441 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 28472294 IOTHMNXRSJVOEJ-XMMPIXPASA-N 396.552 6.284 30 1 GKEF CC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 40423121 MJOFTOXWTXWMQL-UHFFFAOYSA-N 397.542 6.048 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)c1ccc(OC)cc1 49756752 BGDWOWNIOQVMOB-UHFFFAOYSA-N 376.581 7.333 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)OC(C)(C)C 49877568 WSQKSMQAQMMUAU-UHFFFAOYSA-N 397.600 5.495 30 1 GKEF in-vivo C[C@]12C=CC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1 95562837 LMFLXNZNMIGCQQ-USXZWKKNSA-N 383.491 5.637 30 1 GKEF Cc1ccccc1[C@@H](C/C(=N\O)c1ccncc1)c1ccc(Br)cc1 96273734 GFIMEKUFCRTWGH-WBCOUHNMSA-N 395.300 5.553 30 1 GKEF C=CCOc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586992635 QXEDKMVMDYNMNG-UHFFFAOYSA-N 379.415 5.384 30 1 GKEF C=CCc1cccc2nc([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c12 587128541 BMEYQYLVFYYMTD-MRVPVSSYSA-N 386.780 5.626 30 1 GKEF CCCCCCC[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354508 NQTMJCRCANRVNJ-LADGPHEKSA-N 384.491 6.400 30 1 GKEF CCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821163 SRTLURTWSBRZMQ-KKSFZXQISA-N 398.404 7.084 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)c(Cl)c1 587903993 YBSCFHRKDOVHHQ-UHFFFAOYSA-N 377.267 5.357 30 1 GKEF CC#CCCCCCCCc1nc2cc(OCCC)c(Br)cc2[nH]1 587957342 XVLZHKHVIWQCHJ-UHFFFAOYSA-N 391.353 6.021 30 1 GKEF CC=Cc1cc(C=C(CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1 2356418709 STZHZPXESUIVNZ-UHFFFAOYSA-N 385.504 5.193 30 1 GKEF N#Cc1c(Cl)c(C#N)c(Nc2ccc(Br)cc2)c(C#N)c1Cl 3607226 XFWOLTVOEYKXDX-UHFFFAOYSA-N 392.043 5.115 30 1 GKEF CCCCCCCCCCCC1=NC[C@H](c2ccc(Cl)cc2)CC(=O)O1 42851829 LEXDFIYYWIZCQI-LJQANCHMSA-N 377.956 6.690 30 1 GKEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCCCCC/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2 169308289 LOYRQJWQTNIUQL-DPSOAZCVSA-N 384.652 7.121 30 1 GKEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@@H]3OC(C)=O 169673827 IEJJYGDZILCAPQ-RBKMHILSSA-N 388.548 5.060 30 1 GKEF Nc1c(/N=C/c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)cc2cccnc2c1Cl 299824212 BINLLJWSGNDLAX-KTZMUZOWSA-N 394.740 5.148 30 1 GKEF CCCCCCCCc1ccc(CC[C@@H](N)CC(F)(F)P(=O)(O)O)cc1 299830195 LMZSWJYLWKFKOG-GOSISDBHSA-N 391.439 5.010 30 1 GKEF CC(=O)/C(=C\c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990377 CFMWAKFZOGBLBO-CPNJWEJPSA-N 391.426 5.281 30 1 GKEF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587162666 YDFDOESYWBJIBD-NEPJUHHUSA-N 388.286 6.011 30 1 GKEF CCCCCCCOc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587478788 HEZWSEAAGFXLKM-XMMPIXPASA-N 396.527 6.400 30 1 GKEF CCCCC1CCC([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506147 NRPFBGIARSUTAL-NOKYJCPASA-N 379.544 6.180 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2cccc(C(=O)O)c2)c1 587905037 IUUTYMKAONLCME-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC#N)(c2cc(C)oc2C(F)(F)F)N1 962947809 KJULTCNXILUTKG-RBZFPXEDSA-N 387.405 5.170 30 1 GKEF C#CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772589124 BVCRWIGMIVQLTM-VEHGLVSOSA-N 395.543 5.279 30 1 GKEF CCOc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 796179 JYEQFIXJFZPMRS-OAQYLSRUSA-N 381.472 5.025 30 1 GKEF Cc1ccc(/N=C/C=C(\Nc2ccc(C)cc2)c2ccc3ccccc3c2)cc1 5930906 XXZUNLBMLMWTFX-HJVIKEODSA-N 376.503 7.312 30 1 GKEF CCCC[C@@H](CC)COC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573475 DZNQZQRCXPJGSE-MRVPVSSYSA-N 391.274 5.355 30 1 GKEF biogenic CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 71318956 UELIZAHUQSLFEK-JVSBHGNQSA-N 389.326 5.798 30 1 GKEF Cc1ccc(/C(=N/O)NC2CCCCC2)c(Oc2ccc3ccccc3c2)n1 72179976 DRAOTBDTCWFXBX-UHFFFAOYSA-N 375.472 5.394 30 1 GKEF C[C@]12CC3CC(/N=C(\N)Nc4ccccc4/C=C/c4ccccc4)(C1)C[C@](C)(C3)C2 100653364 ULKVTWZZSYMWKM-ZVQBBILRSA-N 399.582 6.333 30 1 GKEF COc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cnc2cc1OC 473118030 KHVQUBITUVMJAJ-ZZXKWVIFSA-N 388.250 5.455 30 1 GKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@H]12 504424256 VXTVLBRGOQKEPU-QDDRPNOXSA-N 385.592 5.201 30 1 GKEF biogenic COc1cc(/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1Br 586977892 VBIXDASJYMJBET-HYXAFXHYSA-N 388.652 5.029 30 1 GKEF COc1ccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1 1857656191 JYDNGNALHIEKGH-LSHDLFTRSA-N 377.391 5.284 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)OC 2356378321 FUYOKXFRKONETR-NEWJYFPISA-N 398.672 7.300 30 1 GKEF C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356559699 LPMFTVSSVYMEIF-CZLOFABXSA-N 386.620 6.012 30 1 GKEF CC(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356573564 SHSAFIPNUWHJMB-FIMYWCJUSA-N 384.604 6.386 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccncc1)C2=O 5596931 AMKILYGJOCKGND-QAPYAIODSA-N 375.512 5.176 30 1 GKEF CCC[C@H](C)n1c(CC)nc2c(-c3ccc(/C(C)=N\OC)cc3Cl)ccnc21 28261086 XFOMXNHDAXGOKI-KIMCTCTNSA-N 398.938 6.046 30 1 GKEF CCCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 58617851 LRKBTRNJFNIXMH-BAERFEIBSA-N 382.588 6.450 30 1 GKEF CCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320892 UFPATMBSBDOYME-FWUAIDOISA-N 385.548 5.052 30 1 GKEF Cc1ccccc1[C@@H](O)c1cccc([C@@H](C#N)C(=N)Sc2ccccc2N)c1 169718067 MEDRKWFZWNJANC-KNQAVFIVSA-N 387.508 5.036 30 1 GKEF CCCCCS[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C 253638032 NNESTVWDHGPTME-AFJPLELYSA-N 386.601 5.765 30 1 GKEF Cc1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626268 RFXQDYQIGWZWDB-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)(C)C)c1O 587900299 OEEHGYACFSEAEV-UHFFFAOYSA-N 393.708 5.514 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2nnn(C3CCCCC3)c2cc1F 587917552 LKMLFXGCHORLAP-UHFFFAOYSA-N 383.854 5.137 30 1 GKEF C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@@H](CC[C@](C)(C=C)[C@H]1N=C)C3(C)C 2356485603 MZBHKWHZOFBSGI-XQHJKBQKSA-N 390.571 5.782 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@@H]2c1ccccc1Cl 34240264 IJKRVKMKPYFSKQ-QFIPXVFZSA-N 387.910 6.694 30 1 GKEF F[C@@H]1c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C(F)(F)[C@@H]1F 36080435 DMCBSDDMVAXWBM-LDYMZIIASA-N 393.089 5.652 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73351318 JFTYTXDHSWHVLA-OAQYLSRUSA-N 399.881 5.062 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1 96939222 VXJKQEYAKYSSTN-ARWOOWJCSA-N 375.512 5.176 30 1 GKEF CCCCCCCCCCCCCCCCOc1nc2ccccc2c(=O)o1 100042329 OMRFASBQLKSKAQ-UHFFFAOYSA-N 387.564 7.048 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(CC)SC(O)=C(C)C1=O 101030717 ARFGEQQUZAMWTB-QHCPKHFHSA-N 382.654 8.112 30 1 GKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587108574 CHMWNPVTPBFQEX-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587112958 IRIYLHFYZIABDN-VIFPVBQESA-N 390.302 6.086 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC 587522778 HRBGYPUYUFMCEU-NRFANRHFSA-N 378.468 5.018 30 1 GKEF Cn1c(-c2ccccc2)c(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c2ccccc21 587647937 UOKSMMOMHSCTAJ-UHFFFAOYSA-N 392.418 5.773 30 1 GKEF C=C1CCC=C2CC[C@H]3C(=C)CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]3[C@@H]1C2 2356645149 HGWAKVNTEHEYNM-GBLYOKOSSA-N 382.588 6.797 30 1 GKEF CCCCC=CC#CC#CCCCCCCCCCC[C@H]1C[C@H](CO)OC1=O 2356665653 BNUXTDGKOZEKSI-BJKOFHAPSA-N 386.576 5.565 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(C#N)cc1)[C@@H]2O 13681722 RMEMBAHSFFEOKG-URKGCMSMSA-N 385.507 5.174 30 1 GKEF in-vivo Cc1ccc([C@H]2C[C@H](c3cccs3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172216 RXZDXTGOHNWEQJ-RTBURBONSA-N 386.472 5.478 30 1 GKEF C=C1CC[C@@H]2C[C@@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C/2C 169293334 GSGDDCHLPXMRAC-NEVTZKCMSA-N 382.500 5.372 30 1 GKEF COC(=O)[C@H](C)C[C@@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC[C@@]1(C)C=O 238758016 CYKCDIFKAFHNBW-OMBRQJCQSA-N 390.608 6.050 30 1 GKEF O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1 299838927 OYTFAHKFJNXDRX-ZMOGYAJESA-N 394.261 5.253 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@H](C(C)(C)S)CC[C@@H]4C)-c1ccccc1C2=O 587102360 OIDPWJHDCCAJEQ-SCLBCKFNSA-N 387.548 6.444 30 1 GKEF CCCc1c(O)ccc2c1O[C@H]([C@H](C#N)c1ccc(Cl)c(Cl)c1)CC2=O 587459121 BURRATYPKHAXRS-KUHUBIRLSA-N 390.266 5.293 30 1 GKEF Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1-c1ccc(Cl)cc1 587645378 SQRAZPDFBKPMDQ-UHFFFAOYSA-N 390.830 5.676 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c12 587783479 BPBMYLWFIZJGSS-DHZHZOJOSA-N 386.842 5.232 30 1 GKEF Cc1cccc(C)c1-c1cccc(COc2ccc([C@H](C#N)CC(=O)O)s2)c1 1772604095 FMFXNNHDCXSAPY-IBGZPJMESA-N 391.492 5.693 30 1 GKEF Cc1cnc([C@@H](CC(=O)O)c2cc(Cl)cc(-c3ccccc3C#N)c2)s1 1772625756 OISRSVBVKSJSLS-SFHVURJKSA-N 382.872 5.250 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)Cc1ccc(O)c(O)c1 1857550386 CCJLQKSNOOKZBC-UHFFFAOYSA-N 392.580 6.665 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCCO)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C 2356402100 YLTJBEGVSKACSO-KZDPCEKBSA-N 386.620 6.276 30 1 GKEF C=C[C@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356504694 BKKZEVRYIWEPSO-IUIIQDEFSA-N 398.675 7.411 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@H]1CC(=O)C=C(C)[C@H]1O 2356618154 HOMSLHHQMMWTPW-AHKZPQOWSA-N 398.631 7.418 30 1 GKEF CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 13375412 NKADAHGDGPLCME-AFVAUOOZSA-N 396.483 5.405 30 1 GKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2SCc1ccccc1 27984364 WAZUPEPONCMRPA-HZOVOTIMSA-N 392.608 6.596 30 1 GKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(C(=O)NCC)cc2OC)C=C1 43284904 WBIHHASSVUDQIT-JZJYNLBNSA-N 399.579 6.046 30 1 GKEF CCCCCCCCCCNC(=O)NC(CC)(C(F)(F)F)C(F)(F)F 68573262 YLAPUAHWLIJHGA-UHFFFAOYSA-N 378.401 5.700 30 1 GKEF biogenic Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O 87672122 WKESVSRLYSGBQM-HXUWFJFHSA-N 380.484 5.315 30 1 GKEF C=CCCN1[C@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 100759010 DRMPTYGHVVOKIF-VXKWHMMOSA-N 383.482 5.642 30 1 GKEF C=C(C)C(=O)O[C@H]1C(=C)[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 238770343 AGFZWPUDRZOSPR-KYKUXKSPSA-N 386.532 5.138 30 1 GKEF biogenic C=C1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 255284486 YICYZYBWKREESQ-FXMMMBMNSA-N 395.631 5.575 30 1 GKEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1CCc1ccccc1 587647405 GVXRCJAMTBPHAO-UHFFFAOYSA-N 384.439 5.276 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cccc2c(Br)cccc12 587899078 YYHFJRPJYFGWFX-UHFFFAOYSA-N 385.688 5.859 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356404740 VWHHMRMJODUTPK-PZOVZRAJSA-N 394.599 6.472 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCCC[C@@H](C)C(=O)O 2356804527 ZEWPMASVZFHGRZ-RUZDIDTESA-N 394.684 9.085 30 1 GKEF COc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCSc1ccccc1-2 28648085 HKFPIYPXNNZNOR-UHFFFAOYSA-N 378.884 5.597 30 1 GKEF CCCCCCCCCCCCCCOC(=O)CC[C@]1(CO)CCC(=O)O1 34800473 WCSWZKUJOUFGOQ-JOCHJYFZSA-N 384.557 5.079 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 103520638 QRHZRXKLZBGJIC-FDCFBWIESA-N 380.271 5.365 30 1 GKEF CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C#N)cc1 104692045 ADKDUGOAKRGTOK-HSZRJFAPSA-N 385.467 5.371 30 1 GKEF C=C1[C@@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238739159 QEPSIOZSPBOERY-ACNKQLGMSA-N 398.543 5.113 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCCC2)o1 963182786 ADIWSEFDCJTUKK-RDGATRHJSA-N 383.495 5.092 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2[nH]cc(C=O)c2c1 963191369 OJFOKMPMIHQKAE-IZZNHLLZSA-N 391.474 5.193 30 1 GKEF C=CCC(=O)Nc1cccc(Nc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772578957 KITULVILESAEMS-NTCAYCPXSA-N 394.478 5.992 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CC 78637518 NTRHFQVDDLHZMZ-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF endogenous,in-man CCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCC(=O)O 169621951 YMHPJRHPJJCCMD-GROAESOISA-N 392.668 9.005 30 1 GKEF Fc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F 587112565 VZNOBCOLGVOMAS-UHFFFAOYSA-N 394.265 5.664 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(CCCCCCCCCCCCC(=O)O)nc2c1 587956945 NBTIJEUMNIXQIQ-UHFFFAOYSA-N 389.927 6.006 30 1 GKEF CCCCCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(C)=O 2356432816 NSOQQZAUFCNZHQ-DHIUTWEWSA-N 383.617 5.272 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 2356759612 FNCUIBSVSDQFCR-QFCMACPASA-N 399.575 5.269 30 1 GKEF CCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1CC(=O)O 43307439 VUJRVVLRFCUBIT-UHFFFAOYSA-N 396.527 6.064 30 1 GKEF CCCCCCC[C@@H]1Cc2nc3c(nc2CN1)C[C@@H](CCCCCCC)NC3 85847088 IKZOWLBWGIFDDU-WOJBJXKFSA-N 386.628 5.226 30 1 GKEF biogenic Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccc(C)cc2)C3)cc1 95603958 KPZYPPNFWISOLX-OAQYLSRUSA-N 381.504 5.686 30 1 GKEF CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1ccc(F)cc1 103196395 GGURKRUFBOUBGB-JXMROGBWSA-N 396.458 6.075 30 1 GKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=CC=CC[C@]4(C)[C@H]3CC[C@]12C 254005222 UGJGECKMPYYWIT-FMQWKASPSA-N 397.647 7.634 30 1 GKEF C=CCc1cccc2nc(COc3ccc4ccccc4c3Br)[nH]c12 587001728 PSWQLFFMMJTPDC-UHFFFAOYSA-N 393.284 5.786 30 1 GKEF Cc1c(-c2cc(F)ccc2O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625342 GEMASFNBSBHFEU-UHFFFAOYSA-N 377.259 6.026 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(C#N)cc(Cl)n1 587853587 AAWFEBNBOQYLFR-UHFFFAOYSA-N 393.661 5.165 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ccccc1 587879608 WJOHGXTYWUFBOC-UHFFFAOYSA-N 394.301 5.371 30 1 GKEF Cn1cccc1CN1CCc2sccc2[C@]1(CCCCC#N)c1ccccc1 962376295 VQKWVXUFEJSOJW-DEOSSOPVSA-N 389.568 5.472 30 1 GKEF Cc1c(C(=O)C2=C(O)CCCC2=O)ccc(Cl)c1OCc1ccc(F)cc1 1857621022 SQXQYMYORDMEHA-UHFFFAOYSA-N 388.822 5.114 30 1 GKEF COc1ccc([C@@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857768652 CNCDXPXCNFNKDQ-YADHBBJMSA-N 387.870 5.249 30 1 GKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC=C(C)C)C[C@@H](O)C[C@H]1O 2356605657 NKUWZTDZPOACGI-BUDZEAHWSA-N 398.631 6.510 30 1 GKEF N#Cc1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)cc1 26024313 OWFZBSKDMUAXPR-XNTDXEJSSA-N 390.442 5.582 30 1 GKEF Cc1cc(/N=C(/Nc2nc3ccccc3s2)NC(C)(C)C)c2ccccc2n1 26158254 SJEIBLLPGVDNQE-UHFFFAOYSA-N 389.528 5.641 30 1 GKEF CSc1ccccc1[C@@H]1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)(C)C2 43016563 BRBWKRUMDMPOGA-QFIPXVFZSA-N 378.541 5.939 30 1 GKEF CCCC1=C(OC)C(CCC)(CCC)[C@@H]2OC(c3ccccc3)=CC(=O)C2=C1O 53175322 GIYALFMTEVRGBE-XMMPIXPASA-N 396.527 6.108 30 1 GKEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl 72102148 FJZLNIVPNBMFIN-UHFFFAOYSA-N 382.291 5.403 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C 84601951 ZDYICJFPJSFFCT-LEWJYISDSA-N 385.633 5.352 30 1 GKEF CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(C)cc1 84714019 ODEBGSSANKBLFU-VHEBQXMUSA-N 394.555 7.116 30 1 GKEF C=C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)[C@@H](COC(C)=O)OC(C)=O 238780582 FNZVJSUYFIJHQQ-HYVLGVRCSA-N 390.564 5.616 30 1 GKEF CC(C)CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253701639 LNQKGBWWMQAGMB-LTJWCOQCSA-N 399.575 5.298 30 1 GKEF C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@@H]1CCc1ccccc1 299826653 HLYSVKZGHQWXMO-JWQCQUIFSA-N 384.604 7.418 30 1 GKEF N#Cc1cc(Nc2cccc(Cl)c2)c(Nc2cccc(Cl)c2)cc1C#N 474606165 HOCXTMASOLUCNR-UHFFFAOYSA-N 379.250 6.224 30 1 GKEF CCCCCCC[C@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587100392 ISHFZXMVKQHUOD-SFHVURJKSA-N 383.535 7.145 30 1 GKEF Fc1cc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2cc1C(F)(F)F 587133911 DSULRRHWLBYFGE-UHFFFAOYSA-N 384.251 5.233 30 1 GKEF CC(=O)c1ccc(-c2cc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)ccc2F)cc1 587139463 KKKQOMIBERJEEK-UHFFFAOYSA-N 390.805 5.159 30 1 GKEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1 653705345 UNXXZTLOCIZKAO-PCLIKHOPSA-N 383.451 5.099 30 1 GKEF ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1cc(Cl)cc(Cl)c1 1772612976 HKJZILMBCSNTNS-UHFFFAOYSA-N 376.885 6.153 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2c(ccn2C)c1 1857547320 ZHIHXKRFNMFHFT-HNNXBMFYSA-N 389.890 5.067 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCC(=O)OC 2356428407 KOAJOPMLHUNVLW-XMMPIXPASA-N 398.672 7.732 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CCC[C@]32C)C1 2356503624 NZIRCUCUDKIHHI-BYKBZCNESA-N 388.592 5.824 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356687446 QDIMJFMCSOENRG-NXAOOIFMSA-N 398.631 6.344 30 1 GKEF O=C(c1ccccc1)n1cc(/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21 73298523 XCIQNUJEBFSMTN-MZJWZYIUSA-N 392.380 6.099 30 1 GKEF c1ccc(Cn2c3c(c4ccccc42)/C(=N/Nc2ccccc2)c2ccccc2-3)cc1 95586348 MTLTUBUPYRBNBN-KDJFERLWSA-N 399.497 6.535 30 1 GKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccccc1Cl 103276269 ZKDJDXHUSZSWJN-FLFQWRMESA-N 386.278 5.971 30 1 GKEF CCCCCCCCCc1nncn1-c1ccc2nc(-c3ccccc3)oc2c1 103290491 LUOIKLDJLPJKQD-UHFFFAOYSA-N 388.515 6.369 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(C(F)F)c1 141059920 UKGJEIPBBNFUJH-JILANQSISA-N 397.509 6.544 30 1 GKEF CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](C)(CO)OC1=O 142345064 CLXWJGFIWMDDFW-LGMYWSDMSA-N 378.597 6.648 30 1 GKEF C#CCC1(c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)CCCCC1 586877610 GUCUZHABMHKCJY-UHFFFAOYSA-N 389.337 5.585 30 1 GKEF Fc1cc(Cl)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910107 LTOSJFVAUIZUOV-LJQANCHMSA-N 378.875 5.005 30 1 GKEF C=CCc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12 587081327 OBACCTUZXHIGIN-UHFFFAOYSA-N 385.858 5.322 30 1 GKEF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587088891 UKXQMOMNUASAAJ-QMMMGPOBSA-N 399.285 5.350 30 1 GKEF O=C(c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F 587625911 MJKKWJPPXAJQKO-UHFFFAOYSA-N 381.169 5.591 30 1 GKEF Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2ccc(F)c(Cl)c12 587629565 BRVSXRFZUBWNJW-UHFFFAOYSA-N 395.705 6.973 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587747922 SULVMLRNXFQDRY-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(C)c([C@@H](C)O)s1 587920496 FZJQOESKAZNELH-CQSZACIVSA-N 383.900 5.234 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)CC4=C(CC[C@H](O)C4)[C@H]3CC[C@@]12C)C(C)C 2356465782 HCAOCWWIFOSXAJ-AEHMVRRKSA-N 398.631 6.488 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)C[C@]4(C)[C@@H]3CC[C@@]12C 2356808429 YTRVKBQMUFZDBD-ZPBFPGBASA-N 398.631 7.115 30 1 GKEF O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1 6580306 BJWGSMUYUWDHOF-UHFFFAOYSA-N 388.488 5.580 30 1 GKEF CC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C 28567969 QVIOSBSLWGPROW-UHFFFAOYSA-N 397.438 5.009 30 1 GKEF C[C@@H](C/C=C/C#CC(C)(C)N(C)c1ccccc1)Cc1cccc2ccccc12 29489705 CXSIYQOVDPXIDL-YQTDCCHMSA-N 381.563 6.883 30 1 GKEF CCCCCCCCCCCCCCC[P@@](=O)(O)OCc1ccccc1 43101020 VRJHXEJHTKEMAK-UHFFFAOYSA-N 382.525 7.480 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(CO)=CC[C@@H]23)O1 85593308 PWHAYWTWJLFKJT-ZDOANDLKSA-N 384.560 5.007 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@H]1CCCC[C@H]1O 95602474 AELCOSUSTTWHAV-ZWKOTPCHSA-N 390.597 5.535 30 1 GKEF CCCC(=O)N(C[C@@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 96922501 PVVGRDZQZMWDOT-OAQYLSRUSA-N 399.538 6.298 30 1 GKEF CCCCCCCCCCNc1cncc(Oc2cccc(NC(C)=O)c2)n1 104932207 KZTIWQOWOIJKPB-UHFFFAOYSA-N 384.524 5.780 30 1 GKEF CCCCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@](C)(O)CCCCCC 198939937 UEVLGJCCNYNBIU-PPMXAFMFSA-N 394.449 7.016 30 1 GKEF C[N@+]1(CCCC#N)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846146 VFJRFXQSJCPAOG-PHXQSFCZSA-N 398.574 5.578 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OC(C)C 587399746 JVELZOAFVGWFBV-NRFANRHFSA-N 395.499 5.198 30 1 GKEF CCCCCCC[C@H](C[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1)SC 587494013 VWNNEYRWZUGKCA-IAGOWNOFSA-N 378.578 6.161 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1-c1cccc(C(=O)O)c1 587901133 WLEKCHALOZZEPP-UHFFFAOYSA-N 376.839 5.422 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 2356603873 NWTCYOAKBSTWBB-FYSMJZIKSA-N 396.483 5.405 30 1 GKEF N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(F)c4)c3c2)c1 40875082 GNWVAVYILJOSNU-UHFFFAOYSA-N 398.401 5.028 30 1 GKEF Cc1ccc2c(c1)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 43076255 HTYYFYGPAMUOGE-NRFANRHFSA-N 377.444 5.125 30 1 GKEF Cc1ccc(/C(=N/O)NCc2ccccc2C)c(Oc2cccc(C(C)C)c2)n1 72101328 ONLXLMHTPPIGKQ-UHFFFAOYSA-N 389.499 5.540 30 1 GKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 104071310 LTKTZIBHHICNKE-ZEZKVYLTSA-N 397.515 5.570 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@@H]([C@@H]3C(=O)CC)N4C)ccc12 169306553 HNDBRFIOUNWISY-BINBFKAUSA-N 377.528 5.427 30 1 GKEF Fc1ccc(/C=C/c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c1 587150295 RUROQWUREKOIQB-DUXPYHPUSA-N 375.247 5.061 30 1 GKEF O=C1C[C@@](C#Cc2ccccc2)(c2ccccc2)Oc2c1ccc1c2CCCC1 587525132 PVWFDOZHHDOEQH-MHZLTWQESA-N 378.471 5.478 30 1 GKEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624247 HNDMFJVPOUPWSH-UHFFFAOYSA-N 375.671 5.622 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccccc4F)c3C)c(C#N)c2c1 587641020 IEWHTXDEFGKYKX-HNNXBMFYSA-N 385.486 6.767 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(C)=O 34800486 SWFNWNMMXVUGLT-NEQMZLFVSA-N 398.584 5.491 30 1 GKEF CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 53276641 BBQOSPPWYMINSN-UHFFFAOYSA-N 384.608 6.918 30 1 GKEF biogenic CCOc1ccc(Oc2cc(/C(=N/O)Nc3ccc(C(C)C)cc3)ccn2)cc1 72182429 HNLKZLHDWDZXFD-UHFFFAOYSA-N 391.471 5.644 30 1 GKEF FC(F)(F)c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 73315064 BNCFCRFSSOMQLQ-MZJWZYIUSA-N 378.397 6.459 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC 136802207 YMQJCTWHHRBBQA-HHHXNRCGSA-N 380.745 10.635 30 1 GKEF CCCCCCCCCCC[C@@H](O)[C@@H](O)CCCOc1ccc(C(=O)O)cc1 169344872 LXVHOPTUNIEYHG-YADHBBJMSA-N 394.552 5.187 30 1 GKEF CCCCCC#CC[n+]1ccn(CCCCCCCCC[Si](C)(C)C)c1 195395435 XUPAPYKESDAPST-UHFFFAOYSA-N 375.697 6.428 30 1 GKEF C=C(CC/C=C1\CC[C@@H]2C3=CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 255225678 LECKCPJQDIJGJF-NYFBVLCLSA-N 398.631 6.200 30 1 GKEF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587061661 HHLZJVOPIBWZKG-OAHLLOKOSA-N 379.769 5.637 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OC 587479201 LXOXJPZZECJYFC-OAQYLSRUSA-N 396.483 5.187 30 1 GKEF CC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2 653803300 PUJMQAPTJYSHAS-YKSBVNFPSA-N 394.536 5.121 30 1 GKEF Clc1ccc2c(NCCN=Cc3c(Cl)cccc3Cl)ccnc2c1 1857628152 HJEGNBTVSVZFET-UHFFFAOYSA-N 378.690 5.726 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O 2356469216 DWKBAFICBMRIQB-KMDXXIMOSA-N 394.640 7.117 30 1 GKEF CC(C)=CCc1cc(C=CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O 2356606616 WRNYEZGVIHDIGH-UHFFFAOYSA-N 390.479 5.687 30 1 GKEF O=C1C=C(c2cccc(OCc3ccccc3)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36389345 HGGKVTHTOSCNKC-JOCHJYFZSA-N 398.458 5.524 30 3 GKEF CCCCCCCCOC(=O)c1ccc2c(c1)Nc1cc3ccccc3cc1N2 1731714 GFGUEPKKDUXTLB-UHFFFAOYSA-N 388.511 7.158 30 1 GKEF Cc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 73138186 BBXNOXLSDZESTI-UHFFFAOYSA-N 386.472 5.765 30 1 GKEF CC(C)C[C@H]1C2=C(O[C@@]3(C)C=C[C@@H](C(C)C)C[C@@H]13)C(C)(C)C(=O)C(C)(C)C2=O 85982243 BYYYEUMJHFRCAT-VVQBZWSZSA-N 386.576 5.744 30 1 GKEF O=C(/C=C/c1cc2c(c3ccccc13)OC[C@H]1CO[C@H]2O1)c1ccc(Cl)cc1 102927130 OEBHRAVVSVWOIU-IPHKCSNQSA-N 392.838 5.196 30 1 GKEF C=CCCC[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](C)CC(=O)CCC(=O)C=C(C)C 238752654 VDQWQEZDNGORHV-VAMGGRTRSA-N 390.564 5.444 30 1 GKEF C#CCOc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 587095852 CBXSOHUOJOPKNC-UHFFFAOYSA-N 375.427 5.434 30 1 GKEF CC[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341326 WVZCANPIEIBZEM-UPVQGACJSA-N 387.410 5.067 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)cc(N)cc1C(F)(F)F 587913730 DXSWTLBZLDMKLX-UHFFFAOYSA-N 393.714 5.368 30 1 GKEF N#Cc1ccc(-c2csc(-c3ccc4[nH]c(-c5cccs5)nc4c3)n2)cc1 587921588 IUOMJFFCAKEZJV-UHFFFAOYSA-N 384.489 5.954 30 1 GKEF C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(C#N)cc4)cc3c21 1772618737 WWUANJRPVQBNTL-HNNXBMFYSA-N 393.425 5.267 30 1 GKEF O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O 66080472 QTIFKIAKSVIJRL-OWOJBTEDSA-N 389.593 5.086 30 1 GKEF CN(C(=O)c1cc2c(s1)-c1cc(C#N)ccc1OCC2)c1ccccc1Cl 82155285 APBMXQOKSKYMHJ-UHFFFAOYSA-N 394.883 5.152 30 1 GKEF CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1 103267235 ROBDSNMSYRMPCA-MRXNPFEDSA-N 387.545 5.332 30 1 GKEF Clc1cc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586908554 CEQWQUYDURDWDL-IBGZPJMESA-N 395.330 5.519 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cn(C(=O)OC(C)(C)C)c2ccccc12 587897955 BODZPABJGPYXEV-UHFFFAOYSA-N 395.886 5.681 30 1 GKEF C=C(C)[C@@H](C)CCC(=C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356517194 ATVRFYAOTUYYMH-NEBILRMLSA-N 396.659 7.475 30 1 GKEF CC[C@@H](C)C[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356847605 OXZGKOAISLHLRN-MOPGFXCFSA-N 379.585 5.813 30 1 GKEF Cc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1 13794649 PRRTYZKNYJKSNF-UHFFFAOYSA-N 388.696 5.745 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 14713315 PTLYOYNZZDSYSJ-CUVMYHFPSA-N 390.479 5.905 30 1 GKEF CCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12 43409486 JEZOYMOMFCAUNP-GOSISDBHSA-N 387.568 5.440 30 1 GKEF CCCCCCCCC1=NC(=S)N=C1CCCCCCCC(=O)OCCO 66263457 NBFFNCLMRPZBIP-UHFFFAOYSA-N 396.597 5.184 30 1 GKEF C[C@@]12C=C3OC[C@]4(C)C=CC(=O)[C@](C)([C@H]1CC[C@]1(C)C2=CC[C@H]1c1ccoc1)[C@@H]34 95586452 ZDBMCXFUQGNBLR-GJLVFVFDSA-N 390.523 5.811 30 1 GKEF Cc1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1C#N 587188039 MYGGUPYIYGURNA-UHFFFAOYSA-N 380.167 5.191 30 1 GKEF CCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404308 WKYHDUOELBRBBT-VWLOTQADSA-N 387.608 7.392 30 1 GKEF CCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603700 QXOZVWLQCIGHJK-JTHBVZDNSA-N 396.527 6.643 30 1 GKEF O=C(C=Cc1ccccc1)[C@@H](CCc1ccccc1)C(=O)CCc1ccccc1 2356528607 AWGSTXSDMXZTDP-RUZDIDTESA-N 382.503 5.720 30 1 GKEF C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(COC(=O)CC(=O)OC)CCC[C@@]23C)C1 2356546232 FBCQVMJGJQYLIM-VNPGJNKMSA-N 388.548 5.228 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC=C4[C@H]3CC[C@@]12C)C(C)C 2356799572 UOWIXNACENDTIV-BZVMQPIZSA-N 382.632 7.085 30 1 GKEF CSc1cccc(Nc2cc(/C(O)=N/C[C@H]3CCCO3)c3ccccc3n2)c1 6745044 STRVLNDSCAHYNN-MRXNPFEDSA-N 393.512 5.184 30 1 GKEF CCCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1 49071562 YAZGIQRTWSIXNW-GTFONSFASA-N 386.904 5.323 30 1 GKEF Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccccc1F 73139309 BHVYGXCBTNJKCU-WLGCULAMSA-N 399.535 5.322 30 1 GKEF C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccc2ccccc2c1 95579419 BYGHTGPYYLNIBO-MXAYSNPKSA-N 379.435 6.078 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/c3cccc(C)c3)c(O)c(OC)c2)cc1 103214404 RZLWUFKBHYHKHS-NSXTUZQOSA-N 375.428 5.884 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169670779 SIQHAUVZUFAKLA-HMFFIGPNSA-N 389.326 5.872 30 1 GKEF N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(-c3ccsc3)c12 205103644 NUHZCIMFGCVXRZ-UHFFFAOYSA-N 399.504 5.399 30 1 GKEF Cc1c(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1C 586902413 ZBHZCAYIOAJASZ-UHFFFAOYSA-N 391.268 5.602 30 1 GKEF C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587576817 KSTFWSOCXVTVNU-RDGATRHJSA-N 397.430 5.236 30 1 GKEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc(Br)c1Cl 587900791 VQBVKELBFKREBK-UHFFFAOYSA-N 384.100 5.727 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1OCc1ccccc1 587901743 PWPAVYVDKKFOMR-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)c(OCc2ccccc2)c1 587903815 QBBINWZAFAULNJ-UHFFFAOYSA-N 390.866 5.530 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3ccc4ccccc4c3c2c1 587907069 CRUZEKJGCROXIV-UHFFFAOYSA-N 381.862 6.536 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c2ccccc12 587909976 FWTJTSYUXHKCDP-UHFFFAOYSA-N 387.660 5.370 30 1 GKEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587914321 AVXKSOROKRKJTG-UHFFFAOYSA-N 384.781 5.436 30 1 GKEF CCOc1nc(-c2cc3ccccc3o2)cc(-c2cccc3ccccc23)c1C#N 653718360 QGYOUVNXKGGYBC-UHFFFAOYSA-N 390.442 6.585 30 1 GKEF CCn1c2ccccc2c2cc(/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc21 1772582403 JLXZQBIREIFQJL-XYOKQWHBSA-N 399.490 5.744 30 1 GKEF N#Cc1ccc(-c2csc(N/N=C3\CCCC\C3=C/c3ccccc3)n2)cc1 1857635808 ZDNKXWOSYMJUJV-FPEGYBBCSA-N 384.508 6.107 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@H]3CCC[C@@]36C[N@@]6C4)[C@@]25CC1 2356527227 ZBMKLGHAVKTDIG-HFBRHDCESA-N 375.600 6.095 30 1 GKEF C=C1[C@H](COC(=O)C=Cc2ccc(O)c(OC)c2)C[C@@]2(C)CCCC(C)(C)[C@@]12C 2356741694 KWIBQPCBODTZDX-QTLGCAHFSA-N 398.543 5.756 30 1 GKEF CCCC[C@@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 6019344 RFRXJCCNBXBDKH-JLIYHYHDSA-N 398.443 5.812 30 1 GKEF CN1CCC/C1=N\CCSc1cn(/C=C/c2ccccc2)c2ccccc12 26404372 WPWSMKLYOCNASB-ZIHNWASFSA-N 375.541 5.485 30 1 GKEF CCCCCCCCCCCCCCCC(O)(CC(=O)OC)CC(=O)OC 43422687 QQBRTCDSMPUFNV-UHFFFAOYSA-N 386.573 5.325 30 1 GKEF CCCCCCCC[C@H](CCC(C)C)CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1 85510483 PKZFUXLJTDYWRT-YOZQCVCLSA-N 389.604 6.805 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1 148366522 UGJNGBHIFXHRJO-UHFFFAOYSA-N 396.579 6.168 30 1 GKEF CCCCCCCCCC/C=C\CCCCCCCCCCCCCCC 169622549 YJSMVYDSEIRJRT-LNVKXUELSA-N 378.729 10.555 30 1 GKEF C=C(CC/C=C1\CC[C@@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)C(C)C 255214119 GVNHJLFYRNHHBJ-KBQJSJIISA-N 396.615 6.218 30 1 GKEF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587238140 GFKBXKURVUAMEU-UHFFFAOYSA-N 388.862 5.093 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C 587909090 QBMPUCWFWSFVKN-UHFFFAOYSA-N 397.902 5.436 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc2c(s1)C(=O)CCC2 587920157 BROCQLCGKOFNKN-UHFFFAOYSA-N 393.895 5.391 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2c(s1)CCOC2 963191736 HPDUEJCZUIPVJU-QPPBQGQZSA-N 386.520 5.033 30 1 GKEF CCC[C@@]1(c2cc(N)ccc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208429 TUMVCHITFPEHHF-SXOMAYOGSA-N 395.550 5.744 30 1 GKEF C[C@H]1Cc2c(N/N=C/c3ccc(Cl)cc3)ncnc2N(C)c2ccccc21 1857629549 WSLMGBKNUISNHL-DSKMXOTJSA-N 377.879 5.004 30 1 GKEF CC(C)C=C[C@@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356487675 IJIMKPWEMDEYNO-MGNIKGDXSA-N 398.631 6.344 30 1 GKEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1OC 36388324 NFIOQAXYADFCCY-MRXNPFEDSA-N 392.373 5.133 30 3 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6262809 OEUNIWGBYMEXOA-GXZPRZHNSA-N 398.631 6.344 30 1 GKEF C=CC[C@H]1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493627 KSRJOQNNZWTUHC-QGZVFWFLSA-N 381.903 6.633 30 1 GKEF C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169368072 MECHNRXZTMCUDQ-XKPBHISOSA-N 396.659 7.641 30 1 GKEF C#CCC1(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CCCCC1 586877791 PNODWWSJKUUZJU-UHFFFAOYSA-N 385.227 5.569 30 1 GKEF O=C(O)c1cc(F)cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587094536 BASHFUKXDUGWQE-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF Cc1ccccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340046 UBAQGUCBJNTAOG-ISKFKSNPSA-N 387.410 5.008 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2oc(C(=O)O)c(C)c2c1 587907256 HMVGABDUSWIBNN-UHFFFAOYSA-N 375.207 5.155 30 1 GKEF C/C(=N\N=c1/scc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccccn1 1772631781 OOVQHNPVSUUQOJ-DDUHHROPSA-N 388.471 5.065 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356447991 LODVZNAZFNRTCG-GLHSZLCASA-N 376.537 5.226 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O 2356614531 YDMWRMAVZBIYIS-UHFFFAOYSA-N 394.599 7.547 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC=C4[C@@H]3CC[C@@]12C)C(C)C 2356799573 UOWIXNACENDTIV-GPNVMDSMSA-N 382.632 7.085 30 1 GKEF CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 299815712 QZGDCCMKSRXDDS-WKILWMFISA-N 389.561 5.412 30 1 GKEF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587114598 UZRBRUONBFZEJV-VIFPVBQESA-N 390.302 6.086 30 1 GKEF CCCCCCCc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C 587366580 WIVXUGPZPWZHLY-UHFFFAOYSA-N 387.523 7.478 30 1 GKEF Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1CCc1ccccc1 587647931 UCHAHIQBHCVOQZ-UHFFFAOYSA-N 384.439 5.276 30 1 GKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(F)c(C#N)cc1F 587864711 JPFLWJNRALBPNN-UHFFFAOYSA-N 393.315 5.107 30 1 GKEF C=CC(C)(C)c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1 587954123 DLSULIADYAMDPV-UHFFFAOYSA-N 393.369 6.528 30 1 GKEF CCCCCCCCC[C@]1(CC2OCCO2)NCCc2c1sc(C)c2C 963004340 BZDBHYGGEFGETN-JOCHJYFZSA-N 379.610 5.610 30 1 GKEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356727690 ROLSKNVQSMYGNB-QGDOURIFSA-N 382.632 7.517 30 1 GKEF CCCCCCCCC[P@@](=O)(OCC)OCN1C(=O)c2ccccc2C1=O 43871962 COJDHUOVUZNXTR-HHHXNRCGSA-N 395.436 5.237 30 1 GKEF C[C@H]1CCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1 84728464 WCVCZHGQQRFJHU-LNLNWCRDSA-N 397.285 5.003 30 1 GKEF CC1(C)CCC[C@]2(C)[C@@H]3C[C@](C)(C=O)[C@@H](C[C@H](O)c4ccoc4)[C@]3(C)CC[C@H]12 147518358 PUTJFIQGLGDLIT-AFUIKEODSA-N 386.576 6.177 30 1 GKEF N#Cc1c(-c2c[nH]c3ccc(Br)cc23)[nH]c2ccc(F)c(Cl)c12 587627964 CVPKKABSYQMHTA-UHFFFAOYSA-N 388.627 5.743 30 1 GKEF C=CCOc1cc(Cl)c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1OC 963100829 JRNACUYDILAPEV-ZHRRBRCNSA-N 387.882 5.162 30 1 GKEF C[C@]1([C@@H]2C[C@H](N)c3ccccc32)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963201034 FRRFMXNJGLOMDW-LGTXBLIGSA-N 393.534 5.212 30 1 GKEF FC(F)(F)c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)cc1 1857651964 KUMZDLXWZYAZBE-VVPOWHTESA-N 391.481 5.094 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14449650 PJXNPYBRJFKRPB-MFSJNOQSSA-N 380.484 5.150 30 1 GKEF biogenic CC(C)=CCC/C(C)=C/CCC#CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 27627200 MXPKUKMNOSAAEU-MMINWYLUSA-N 380.572 6.959 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1O[C@]1(C)CC[C@@H]1OC1(C)C 28108640 SNTKYYWYFQNDPP-WGAXARNCSA-N 398.499 5.013 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccncc2)o1 42852846 VBDKBDOGCRTMJX-KTKRTIGZSA-N 396.575 7.567 30 1 GKEF C/C=C1/C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C 66100809 HHRXHLXZXPRKOE-WSYJSIOHSA-N 383.620 5.865 30 1 GKEF CN(C)/C=N/c1c(Cl)cc(NCc2ccc(-c3ccccc3)cc2)cc1Cl 101223888 GUCCBRUFJZEEMM-CVKSISIWSA-N 398.337 6.494 30 1 GKEF CN(/N=N/c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N 101976742 WUJMFSGFUFAHRS-CYYJNZCTSA-N 397.282 5.603 30 1 GKEF CC(C)N(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1cc(C#CC(C)(C)C)sc1C(=O)O 103267227 FAQCAJLZWJZMPB-VQFNDLOPSA-N 387.545 5.022 30 1 GKEF COc1ccccc1CNCCCCC/C=N/c1cc(O)c2ccccc2c1O 169725941 PPWXQWDSZLDBJS-CVKSISIWSA-N 392.499 5.312 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2cc1C(F)(F)F 587084734 FUSILARKOIDRKM-UHFFFAOYSA-N 399.763 5.231 30 1 GKEF N#Cc1ccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1F 587144484 MOWAXPAKJOVMLD-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF CCCCC1CCC([C@]2(CC#N)c3ccsc3CCN2Cc2ccco2)CC1 962702501 AGXIIJUXAIOFGD-ZSHKSDETSA-N 396.600 6.505 30 1 GKEF C(=N/Cc1ccccc1)\N1c2ccccc2-n2cccc2[C@@H]1CCc1ccccc1 206053859 ZDZQGMUDCMZDAO-BQPWUNEISA-N 391.518 6.200 30 3 GKEF [N-]=[N+]=Nc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1 13651648 XBMPLXNNPNMNRV-UHFFFAOYSA-N 387.420 6.152 30 1 GKEF CC(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34175424 DGVAMOFXXLTRHE-DPAQBDIFSA-N 382.632 6.612 30 1 GKEF biogenic CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccsc1 103931886 FCIQKPGTKOZYLA-IMLKGINSSA-N 393.508 5.513 30 1 GKEF Oc1[nH]c2ccc(Br)cc2c1/N=N/C(S)=N/Cc1ccccc1 103969340 XMHHRIMEVCJYNN-QZQOTICOSA-N 389.278 5.206 30 1 GKEF CCCCCCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12 587275795 GFILJEKWFNWPMA-UHFFFAOYSA-N 376.968 8.360 30 1 GKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587382679 QWTFSJNPBYPPAH-HXUWFJFHSA-N 375.390 5.423 30 1 GKEF Cc1cc(C)cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1 587626883 YBXAADBWOCDBDU-UHFFFAOYSA-N 382.307 6.361 30 1 GKEF O=C(c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(F)ccc12)C(F)(F)F 587633501 FEWNTEGYBSZVJS-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587747917 SULVMLRNXFQDRY-BMLIUANNSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)c(C(=O)O)sc2c1 587920906 OQFKTNQMGBAMBI-UHFFFAOYSA-N 377.248 5.315 30 1 GKEF CCCCCCCCCCc1ccc(COC(=O)c2cccc(O)c2O)cc1 1857617469 JGNQGJFFQWPNBS-UHFFFAOYSA-N 384.516 6.138 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@]32C)c2cc(C)c(O)cc21 2356438134 TWEJEJMDGWHMHK-XJBUMPMFSA-N 382.544 5.158 30 1 GKEF CC/C=C\CC[C@@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 8627013 KVOMUTAIUBPIDP-ZRHASKPBSA-N 391.305 5.400 30 1 GKEF Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)/C=C/c1ccc(Cl)cc1 64527525 JHLCBFRBIKHZEF-NYYWCZLTSA-N 389.307 6.398 30 1 GKEF C=C1CC[C@H](N)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 82149741 KBTODVOGUWIIOU-YRZJJWOYSA-N 383.664 7.585 30 1 GKEF C#CN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C 96142451 RLECOVQTJXSTIO-QZTJIDSGSA-N 381.560 5.933 30 1 GKEF C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@@](C)(CCC[C@@]1(C)C=O)[C@@H]3CC2 238735227 LERAQHIYLMTWGE-CRBZZBKFSA-N 384.560 5.642 30 1 GKEF Cc1cc(C#Cc2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1[N+](=O)[O-] 587261386 AIMSIDFBUJSKEY-UHFFFAOYSA-N 377.403 5.486 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822788 MKBXEZGJGKRYSL-QLVMHMETSA-N 396.388 6.478 30 1 GKEF CCO[C@H](C)Oc1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907263 IQHUPPDSTKFWNR-INIZCTEOSA-N 380.871 5.663 30 1 GKEF Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1 653719919 PRMXPZIOPNPPCX-JDWGSQHISA-N 394.474 5.832 30 1 GKEF C=CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772648995 IDOXJXLAJMUKEP-VEHGLVSOSA-N 397.559 5.832 30 1 GKEF N#Cc1ccc(NCc2cc3cc(Cl)ccc3nc2O)cc1C(F)(F)F 1857554563 OBQGWFJLHSLUJJ-UHFFFAOYSA-N 377.753 5.096 30 1 GKEF C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356370491 AQHMFJMIFAKMIV-MJAYRFCPSA-N 398.631 5.749 30 1 GKEF CC[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 13802208 OJXDWPYENNRUMU-QHCPKHFHSA-N 396.962 5.275 30 1 GKEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14449648 PJXNPYBRJFKRPB-VAXXYWNWSA-N 380.484 5.150 30 1 GKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 28478049 CVVMKSMRYTTXQC-LZWSPWQCSA-N 394.833 6.019 30 1 GKEF C#CCn1c(/C=C/CCCCCCCCCCCC)cc(=O)c2ccccc21 71294438 ISWUTHPTGRFDIC-OBGWFSINSA-N 377.572 6.959 30 1 GKEF N#Cc1c(/C=C/c2cccc(Br)c2)c2cc(Cl)ccc2oc1=O 71316664 XHOQJJOKMDNWPL-GQCTYLIASA-N 386.632 5.251 30 1 GKEF Cc1cccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)c1 95597195 LYHGJMMUXLTDDB-DEOSSOPVSA-N 386.472 5.720 30 1 GKEF CC(C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 139385623 XMEFQALTQIECQX-MFNFQYJESA-N 382.588 5.730 30 1 GKEF CCCCCCCC(c1c[nH]c2ccc(C#N)cc12)c1c[nH]c2ccc(C#N)cc12 299825634 CZYKKPCLVZPGSX-UHFFFAOYSA-N 394.522 6.885 30 1 GKEF C=CCc1cccc2[nH]c(-c3ccc(CSc4nc(C)cs4)cc3)nc12 587022173 VRQJEFYXADFBGW-UHFFFAOYSA-N 377.538 6.016 30 1 GKEF N#CC[C@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502464 KZOPSPOMSQRRFG-OAQYLSRUSA-N 396.284 5.102 30 1 GKEF COc1ccc2c(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)c[nH]c2c1 653909250 LPZHNHZKCPXZPK-WEVVVXLNSA-N 389.451 5.265 30 1 GKEF CCCCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1 1772580369 BWJTWRZTOIAVMF-SGNDLWITSA-N 375.597 5.170 30 1 GKEF CC1(C)CCC2=C(C1=O)C1=CC[C@@H]3[C@]4(C)CC(=O)CC[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 2356401646 LDCJATJEGVAOGI-LRWARGGOSA-N 394.599 6.594 30 1 GKEF CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356490062 VMXMLOFNEQBYHM-AFRHYULMSA-N 398.631 6.344 30 1 GKEF Cc1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O 6523283 XONDPMYEGDQFQI-UHFFFAOYSA-N 388.488 5.747 30 1 GKEF N#Cc1ccc(O)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c1 29216814 AKGWRTBDPZXDEQ-UHFFFAOYSA-N 399.233 5.615 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 33829830 MECHNRXZTMCUDQ-GVSXOUCMSA-N 396.659 7.641 30 1 GKEF in-vitro Clc1cc(Cl)c(Cl)c(/C=N/Nc2nc(-c3cccnc3)cs2)c1 40874278 XTSOVTJNCKEDIO-IFRROFPPSA-N 383.691 5.611 30 1 GKEF Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@@H](C(C)C)CC1=O)N2 43065783 OHHVXMPBSWCHPU-FATZIPQQSA-N 398.909 6.255 30 1 GKEF CN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C 71341284 NTJCWUOEUMRMHM-JWNTYJGQSA-N 391.536 5.049 30 1 GKEF CCCCCCCCCCCCCC/C=C\CCCCCc1ccc(C=O)[nH]1 85831090 JWSZHXUOIHAACR-NXVVXOECSA-N 387.652 8.578 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(C(=O)C(F)(F)F)o1 169337731 KFVJTCGNINUUGJ-UHFFFAOYSA-N 376.459 7.105 30 1 GKEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587192236 SLCKAVLBARVSBJ-SFHVURJKSA-N 396.878 5.044 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnccc2[n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c1c(O)oc(CO)c1O 14096608 ODJFNYZJIKKZLJ-UHFFFAOYSA-N 386.554 5.758 30 1 GKEF C=C1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc(Br)cc1 26017238 CXGRMFOQDFVIOG-INIZCTEOSA-N 394.062 5.084 30 1 GKEF CCCCCCCCCCCCCCCC[n+]1ccc(-c2ccncc2)cc1 84687634 DJHSSLQDJMQTFV-UHFFFAOYSA-N 381.628 7.517 30 1 GKEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 95577957 BDJLNRPGWADYEK-WSDLNYQXSA-N 392.311 5.984 30 1 GKEF N#Cc1ccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)cc1O 587503849 IWMZHUBPGGPDLA-VWLOTQADSA-N 395.458 5.516 30 1 GKEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587754142 CWUJRJJTIJALOY-YEJXKQKISA-N 399.307 5.353 30 1 GKEF Cc1ccccc1-c1ccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587960305 YWCNADVOZPMPPL-UHFFFAOYSA-N 391.396 6.020 30 1 GKEF CCOc1ccc(/C=C2\CCc3c([nH]c4c(C)cccc34)C2=O)cc1OCC 1857571248 ZVHMNQFHZXSWEG-GHRIWEEISA-N 375.468 5.486 30 1 GKEF Cc1c(O)c(C(=O)C=Cc2ccccc2)c2oc(=O)cc(-c3ccccc3)c2c1O 2356534956 UNHKDNPFEKYKRG-UHFFFAOYSA-N 398.414 5.076 30 1 GKEF C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356542808 AHQSISRIGWKDQV-AFRHYULMSA-N 398.631 6.488 30 1 GKEF CCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 49780449 RYRMLMKKDNLVNH-QKBJRNKPSA-N 386.601 6.281 30 1 GKEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1 71318788 LMRHMMFYWOAOQL-JSAVKQRWSA-N 383.491 5.627 30 1 GKEF CCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC 86040169 HGYIREHUWCLKJM-JWQCQUIFSA-N 384.689 7.940 30 1 GKEF endogenous,in-man CCCC[C@]1(Cc2ccccc2)CC(=O)C([C@H](CC)c2ccccc2)=C(O)O1 100785362 ZHXRIUAIPNJSJD-BWKNWUBXSA-N 378.512 6.111 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O 139339376 RRYKPKZXWKXEML-IREPQDAWSA-N 392.495 5.935 30 1 GKEF C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 195502646 BGAQWBJJHICOJW-KYVQNOJUSA-N 384.523 5.917 30 1 GKEF CCCc1c(O)ccc2c1OC1(CCC(C#N)(c3ccc(F)cc3)CC1)CC2=O 587473187 YGKPGTYZHPQBAA-UHFFFAOYSA-N 393.458 5.223 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)O 2356467782 FAEMZMOJLVSKKR-PKTZIBPZSA-N 384.645 7.341 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCC(C)C)C1=O 2356521872 PGNLIMPULNDOPF-PYCFBYDPSA-N 383.576 5.383 30 1 GKEF O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccc(Br)cc2)cc1 2356826701 DSPXMFWCFPUUGX-UHFFFAOYSA-N 396.244 5.222 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]12 3978667 QYSXJUFSXHHAJI-RVHHXSKASA-N 384.648 7.619 30 3 GKEF in-man CC(C)(C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2O)cc(C(C)(C)C)c1O 5950605 WDIOWUWTQMVHFV-VQHVLOKHSA-N 384.472 5.000 30 1 GKEF CCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccc1)c(O)c1ccccc12 5958136 BWQRXYWXOBWZSX-AFUMVMLFSA-N 387.435 5.396 30 1 GKEF Cc1cc(Cl)ccc1/N=C(\S)N/N=C/c1cc(Cl)cc(Cl)c1O 13475373 BNLMASCXKOMCKU-FBCYGCLPSA-N 388.707 5.202 30 1 GKEF C=C1C[C@]23C[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C 28642789 SJJGXFWSQSGCFF-CISLXLJXSA-N 382.500 5.205 30 1 GKEF CCCS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1 29549191 XXFGVCVYJNQPSD-IBGZPJMESA-N 396.585 5.389 30 1 GKEF CCCCCCCCCCCC[N+]1=C2c3ccccc3-c3ccccc3N2CC1 38153011 KZXYOJFAXJKKEJ-UHFFFAOYSA-N 389.607 6.867 30 1 GKEF [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1 84714000 AGFTYFBCSBHJMJ-UHFFFAOYSA-N 390.432 6.002 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)CC 85858088 CNWVPHMPEYMXEZ-AREMUKBSSA-N 396.700 8.538 30 1 GKEF biogenic O=C1CCCCCCCCCC/C(=N/OCc2ccc(Cl)cc2)CCCO1 103200895 LIHIQLFTJROFPB-FLFQWRMESA-N 393.955 6.451 30 1 GKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC/C(C)=C\C 238771160 VACIGXFHCWGMIF-IYXIJRKMSA-N 386.576 6.001 30 1 GKEF CCOc1ccc(/C=C\C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1OCC 587278981 CIFDEQUOYKUYRN-UITAMQMPSA-N 381.384 5.035 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@]2(C)CCC(=O)C=C2C3)c1 587365791 IYUVMSDSJMIQQP-AREMUKBSSA-N 395.458 5.760 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)ccnc1Cl 963207621 RJYVNERUXPHMAX-FPOVZHCZSA-N 394.305 5.601 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356448073 OEUNIWGBYMEXOA-ACEZCWTCSA-N 398.631 6.344 30 1 GKEF C=C[C@](C)(CCC=C(C)C)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 28477814 QLDAISHJKMTMHF-RUZDIDTESA-N 390.479 6.061 30 1 GKEF CCO[P@@]1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21 39365719 ZENAYJWZMBEBIW-MUUNZHRXSA-N 386.387 5.492 30 1 GKEF CCS/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1 40875456 JXZHHZUYCZUSGY-UHFFFAOYSA-N 389.524 5.573 30 1 GKEF CCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2ncccc12 43649159 PNVCABWMSAVFRJ-SFHVURJKSA-N 387.568 5.522 30 1 GKEF CCCCCCCC[C@@H](CCCCCCCCCCCCCC(=O)O)OC 59145071 XAHQMQMCLFTERG-QHCPKHFHSA-N 384.645 7.908 30 1 GKEF biogenic CCCCCCC[C@@H](C/C=C/CCC(=O)NCc1ccc(OC)cc1)OC 98085270 YVDDCJDJIHMALC-DJGBTNNQSA-N 375.553 5.413 30 1 GKEF CCOC(=O)C(/C=N\c1nc(-c2ccc3ccccc3c2)cs1)=C(/O)OCC 102588127 JTUABRMOUMWJFP-WDHIUIHKSA-N 396.468 5.035 30 1 GKEF C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N=C/C=C/c1cccs1 169328523 VLZWPYMYCWZSGF-RRTZPSRNSA-N 381.526 5.073 30 1 GKEF CCCCCCC[C@@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991750 PZZWBCHEDFVPCX-MRXNPFEDSA-N 385.507 6.542 30 1 GKEF CSc1ccc(-c2csc(-c3ccc(OCC(C)C)c(C#N)c3)n2)cc1 587926229 WHAOEIILPCGHQM-UHFFFAOYSA-N 380.538 6.105 30 1 GKEF CCCCCCCCCC[C@]1(c2ccccc2)c2ccsc2CCN1C(N)=O 962718752 YXXDVLJWCVAASV-DEOSSOPVSA-N 398.616 6.459 30 1 GKEF C[C@]1([C@@H]2C[C@@H](N)c3ccccc32)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963201022 FRRFMXNJGLOMDW-FPCALVHFSA-N 393.534 5.212 30 1 GKEF CCCCCCCCC[C@@]1(CCCCCC)c2ccccc2C[C@H](C)N1CCC 963244950 YLQVLWIJISJGEK-LSYYVWMOSA-N 399.707 8.650 30 1 GKEF CCCCCCCCCCCCNc1nc(C)cc(NCCCN(C)C)n1 1772617289 GZFIEJTWSCXGGG-UHFFFAOYSA-N 377.621 5.481 30 1 GKEF C=C1CCC=C(C)C[C@@H](OC(C)=O)C(C(C)C)=CC=C(C)CC[C@H]1OC(C)=O 2356392303 YNZHDHOLDNJBTI-DNQXCXABSA-N 388.548 5.845 30 1 GKEF CC[C@@H](C1=C(O)O[C@@](Cc2ccccc2)(c2ccccc2)CC1=O)c1ccccc1 6424534 ZVZAQLHSRCHCAG-YIXXDRMTSA-N 398.502 6.077 30 1 GKEF C=C1CC(C)(C)Nc2ccc3c(c21)[C@@H](c1ccc(Cl)cc1)Oc1ccccc1-3 13796833 VVZDMFDMLBMVHA-XMMPIXPASA-N 387.910 7.096 30 1 GKEF CCCCCCCCC#CCCCCCCCCCCCCCCCCC 139630828 ZFLCMRXQPBSJCS-UHFFFAOYSA-N 376.713 10.002 30 1 GKEF CCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320896 UFPATMBSBDOYME-NRVISUNDSA-N 385.548 5.052 30 1 GKEF CCOC(=O)[C@@H](/C=N/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 169724987 AGXHTMZNQSZFLY-LRULAXNGSA-N 391.442 5.454 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587745020 IZBNPFLAHVSBPO-KDXHWZMMSA-N 387.256 5.819 30 1 GKEF C=CC[C@H](/C=C(/CC)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)CC 587818257 HGRSWWGCLNYNTQ-NIWDLGFWSA-N 380.345 6.102 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)c(C)c(C)c(C)c1Br 587901172 ZCDJRWYVBTZUHP-UHFFFAOYSA-N 377.709 5.745 30 1 GKEF CC(C)=CCCC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2)c(O)cc1O 2356405385 RRYKPKZXWKXEML-UHFFFAOYSA-N 392.495 5.935 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(=O)C=Cc1ccc(O)c(O)c1 2356539197 FYGCUXVXJFRURK-SNYIIPAISA-N 384.516 5.453 30 1 GKEF Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C#N)c4)cc3)nc2c1 29050338 XIXVWRWGJFETGD-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)c2O)O1 95586840 CBMWWKHXRYLJFH-QPJJXVBHSA-N 375.251 5.779 30 1 GKEF O=C1C(SCc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 98082671 TVZUHBKOHNLZNA-UHFFFAOYSA-N 397.927 5.350 30 1 GKEF C=CCCCCC[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962919582 LFWKPVMNQBDEFF-UPVQGACJSA-N 395.499 5.135 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(O)ccc2ncccc12 963187648 IXEKTIRAZIFEMB-JYFHCDHNSA-N 391.474 5.153 30 1 GKEF C=C(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356645715 CEPSEQHBYXXLML-OSFFVFOQSA-N 394.643 7.539 30 1 GKEF CC1(C)CC(O)=C(C(=O)c2ccccc2)/C(=N/CCc2nc3ccccc3[nH]2)C1 4625554 NLBJRVRUNHIBAD-NCELDCMTSA-N 387.483 5.061 30 1 GKEF CCN(CCC1CCN(Cc2ccccc2)CC1)/C(S)=N/Cc1ccccc1 13734821 GZVZQMHCYBAZBC-UHFFFAOYSA-N 395.616 5.097 30 1 GKEF CC1=CCCC(C)(C)[C@H]1CCC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 40916290 SGKGFRKWDWKYKP-XZXPPUMWSA-N 388.551 7.011 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)O)cc1 44182075 YSHIYKDJWGXVEY-KTKRTIGZSA-N 387.608 7.834 30 1 GKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O 45339910 QLWQDZYKUNIPIY-OKIQOVQXSA-N 388.592 5.069 30 1 GKEF C[C@@H](CSc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95579287 HHCWTNIDBCJMBZ-VEMGOHLESA-N 397.543 7.192 30 1 GKEF CC(C)c1cc(F)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(F)c1 95585603 HXHYGEJWDSTKNP-UHFFFAOYSA-N 387.817 5.936 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C\N(C)C)C(=O)CC3)c1 587361064 VQNYKNXBFJBZQB-RGEXLXHISA-N 398.462 5.074 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2N=[N+]=[N-])N1 587745544 JVJPBYGDTMINFB-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF CC(=O)C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356564601 VNMPOZPBVKWCQF-ISLLTSAGSA-N 384.604 6.098 30 1 GKEF CCCCCCCC[C@@H](CCCCC)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356579974 MEPYMUNDWAEUSB-FGZHOGPDSA-N 389.604 6.371 30 1 GKEF CCC[C@]12CCC(=O)C=C1c1c(cc(SCC(=O)O)c(Cl)c1Cl)C2 27902113 XTXBEVVCDZXOKW-GOSISDBHSA-N 385.312 5.259 30 1 GKEF CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)C)OC 38143143 DCISCKQCMJTAKV-QHCPKHFHSA-N 388.726 6.922 30 1 GKEF CCCCCCCCCCCCCCCC1=C(O)C(=O)c2cccnc2C1=O 43411556 UZNDIXSAAZVCGD-UHFFFAOYSA-N 385.548 6.754 30 1 GKEF C=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1 71330283 BISTUQHMVLSHNR-REUBFRLUSA-N 386.579 7.285 30 1 GKEF CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1 102926541 OALCLVKLHDPEPZ-ITMLOHJJSA-N 398.886 5.556 30 1 GKEF CCCCCCCC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139300799 XWNPZRYMJFJTTP-GOSISDBHSA-N 383.319 5.835 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl 253778473 IGKOBVLQKPPSGL-SRHSPFPCSA-N 389.326 6.016 30 1 GKEF C=C(C)COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587795164 QUJGEUWONFPYQL-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(Cc2ccc(O)cc2)c1 587902391 TUWZVXMLUMSKGC-UHFFFAOYSA-N 383.274 5.698 30 1 GKEF O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc(Cl)cc1Cl 1857620931 FGMCMIYBJDDPQC-WEVVVXLNSA-N 381.258 6.362 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 2356397416 CNHYCMBGUOYHHN-YCXHYSRHSA-N 383.576 5.383 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC[C@H](CCCO)[C@]4(C)N3)=CC(C)=C2C1 2356417592 FWQQYBHOCNJCRT-JYPQOWLMSA-N 397.647 6.325 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H]1C(=O)C1=C(O)[C@@H](C(C)C)N(C)C1=O 2356669710 LDIHNQQBFXHSKD-NYNCTCTOSA-N 399.575 5.075 30 1 GKEF C=C[C@]1(COC(=O)CC(=O)OC)CC[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@]23C)C1 2356672357 GVXYDGQFIDSCSA-XUFREYRYSA-N 388.548 5.228 30 1 GKEF CCC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O 2356862557 VCANATCEXUMEMT-UHFFFAOYSA-N 386.532 6.228 30 1 GKEF CCCCCCCCCCCCCCCCCc1cc(OC)cc(OC)c1O 14096502 PCBROMAIRGVTNX-UHFFFAOYSA-N 392.624 7.823 30 1 GKEF biogenic CCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1 36351383 GJDIFNWXHFMAAR-AZGAKELHSA-N 391.684 7.117 30 1 GKEF C=CCCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C 45367251 WYDMHZLLXAXGLZ-UHFFFAOYSA-N 376.500 5.723 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@](C)(O)CCCC 86051901 ARDDYMQZJBTFEB-AREMUKBSSA-N 382.717 9.359 30 1 GKEF endogenous,in-man C[C@]12CC[C@@H]3[C@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253688777 KMBJGBORVZMBPG-ZSDKOCFRSA-N 378.512 5.494 30 1 GKEF O=[N+]([O-])c1cccc(/C=C/c2nc(C=Nc3ccc4ccccc4c3)c(O)o2)c1 299872442 SHARKGSQBLSOLO-AKDZLLARSA-N 385.379 5.363 30 1 GKEF aggregator Cc1ccc(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1C(F)(F)F 587094819 IMRNDQCUPZWHTB-UHFFFAOYSA-N 376.275 5.639 30 1 GKEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc(CC)c1Br 587901219 WCAPBJSLFNMVKQ-UHFFFAOYSA-N 377.709 5.636 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2cc(F)c(F)c(F)c2)cc1)CCC=C(C)C 653719096 MFRFXTYRGJWTQM-SWDTZWKESA-N 385.473 7.799 30 1 GKEF C=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O 1857564118 LXFGLBCGRKKMRK-UHFFFAOYSA-N 386.576 7.300 30 1 GKEF C=C(CC=C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356672500 MGUPDIUDFLRFKN-FCROUGPBSA-N 398.631 6.057 30 1 GKEF CCc1ccc(Nc2cc(/C(O)=N/Cc3cccnc3)c3ccccc3n2)cc1 4910401 BCDJOKOWGDUMST-UHFFFAOYSA-N 382.467 5.441 30 1 GKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OC[N+](C)(C)C 43531980 UIOZKQAVBVYHCW-UHFFFAOYSA-O 394.557 6.265 30 1 GKEF C=CCCCCCCCCCCCCCCC/C=C/CCCCCCCC 85831486 DZRVIJLCWLXRAH-CZIZESTLSA-N 376.713 10.331 30 1 GKEF C#CC[C@@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3 113123730 OSZOIBDSWNRFEP-GOSISDBHSA-N 389.520 5.650 30 1 GKEF C=CCc1cccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c12 587136449 HNHVYHQYOFOGFQ-UHFFFAOYSA-N 387.414 5.981 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C(C)(C)C)cc1)CC2=O 587470345 SLXIDNSBXGENQC-DEOSSOPVSA-N 377.484 5.417 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1Oc1ccccc1C#N)CC2=O 587470935 WZUPRMXMKXZSFY-XMMPIXPASA-N 399.446 5.715 30 1 GKEF CCCCCC/C=C/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820473 PNKRZIFWCGUJSU-ZUJSPABBSA-N 380.345 6.246 30 1 GKEF Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1 653705346 UQMGPSMXQKYQKT-VULFUBBASA-N 389.405 5.368 30 1 GKEF COc1ccc2c(c1)[C@H](c1cc3c(Cl)c(C#N)cnc3s1)N(C(C)C)CC2 962094771 XFZZOYFUKOIRLE-HXUWFJFHSA-N 397.931 5.186 30 1 GKEF COc1ccc2nc(/C=N/c3cccnc3Nc3ccc(Cl)cc3)sc2c1 1772642559 ANITZDWCZMLTMJ-FSJBWODESA-N 394.887 5.848 30 1 GKEF CC(C)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857539584 IHJJARLXHYDNND-UHFFFAOYSA-N 394.400 6.245 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@H]4CC5(CCCC5)C[C@@]4(C)N3)=CC(C)=C2C1 2356403351 GUXYBAYFQXLQPS-WQMXFCBRSA-N 393.659 7.497 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@@H](C(=C)C)O[C@H]1C3 2356459549 QZYRPCXYTKJUNJ-NSXLHWASSA-N 380.484 5.074 30 1 GKEF CCCCCCCC[C@@H](CCCCC)CCCC(=CC(=O)O)CNC(=N)N 2356678344 BDYZHTKJWNISBP-LJQANCHMSA-N 381.605 5.598 30 1 GKEF Oc1c(Br)cc(Cl)cc1/C=N/c1ccccc1Br 13130833 DEBVWSPLNCZZIC-REZTVBANSA-N 389.474 5.321 30 1 GKEF Cc1cc(Oc2ccc3cc(C#N)ccc3c2)nc(Nc2ccc(C#N)cc2)n1 53276570 MTRRWAMUIIQHPL-UHFFFAOYSA-N 377.407 5.217 30 1 GKEF COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1 73197745 QNNVWUUBCXAQPU-UHFFFAOYSA-N 378.431 5.639 30 1 GKEF N#Cc1c(NC(=O)c2cccc(OCC3CCCC3)c2)sc2c1CCCC2 103264044 PWAULWVARMVFJU-UHFFFAOYSA-N 380.513 5.320 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C/C(CCCC(=O)O)=N/N=C(/N)S 169366385 SCXFJMOMMPVBIQ-ZLMIBSIYSA-N 391.581 5.427 30 1 GKEF CCCCCCCOc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587441585 LFXXMFREHDXBKW-HYBUGGRVSA-N 380.484 5.533 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC(C)C 587482910 KQBPWIFNMNEAEJ-QHCPKHFHSA-N 380.484 5.567 30 1 GKEF C[C@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1cccc(C#N)c1 2356357107 OUVNBJWJTRLTKP-SFTDATJTSA-N 383.532 5.704 30 1 GKEF C=C1CCC=C2CCC3=C(C)CC[C@H]([C@@H](C)CCC=C(C)C(=O)OC)[C@@H]3[C@H]1C2 2356458756 SGKKDNJZUZDHLL-IJELEPPBSA-N 382.588 6.941 30 1 GKEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C)C(=O)O 2356755350 CEXRBBOQMPVHFE-VCWUMBODSA-N 398.543 5.291 30 1 GKEF CCCCCCCCCC[C@@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC 36349426 FQEAXLAJANPLEP-QGZVFWFLSA-N 379.541 5.818 30 1 GKEF O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(F)cc1 84587151 LYHRRHUWVCLRBW-UHFFFAOYSA-N 397.429 5.200 30 1 GKEF O=C1C(O)=C([C@@H](Sc2ccc(O)cc2)c2ccccc2)C(=O)c2ccccc21 95594686 LWIFDVWYHOBFOI-QHCPKHFHSA-N 388.444 5.117 30 1 GKEF C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1SCCCC 144224675 LOCRGANWGBJZQA-UHFFFAOYSA-N 385.577 6.408 30 1 GKEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cc(Cl)c2[nH]1 587907721 SLALGQVRTBLHLA-UHFFFAOYSA-N 388.250 5.060 30 1 GKEF CCCCCCCC[C@H](C)C(O)=C[C@H](C)CCC=C(C(=O)OC)[C@@H](O)C(C)=O 2356340755 XJJALIPWUKIDEJ-FGSXEWAUSA-N 396.568 5.281 30 1 GKEF O=C(Nc1ccc(C(F)(F)F)cc1)O/N=C\c1ccc(Cl)cc1Cl 13952686 CBORAUOUCJXRJD-WNFQYIGGSA-N 377.149 5.595 30 1 GKEF O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2[nH]ccc21 28817981 OWAKSBDWUZTDCN-UHFFFAOYSA-N 399.443 5.468 30 1 GKEF CCCC(CCC)n1cc2c3c(nc(C)cc31)N(c1ccc(C#N)cc1C)CC2 28958510 GJWVORRPKROESJ-UHFFFAOYSA-N 386.543 6.360 30 1 GKEF COc1cc2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2cc1OC 29209979 GMNDFEFAGSWDBJ-UHFFFAOYSA-N 381.435 5.534 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@@]21C)CC[C@H](O)C4)C(C)C 34066485 KDPTUANESCCNQL-QBRUDOHGSA-N 380.616 6.611 30 1 GKEF O=C(/C=C/c1ccc[nH]1)c1ccc(Nc2ccnc3ccc4[nH]ccc4c23)cc1 42989825 UEBDORAQRYDYIB-JXMROGBWSA-N 378.435 5.684 30 1 GKEF CCCCCCC[S@@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1 43888127 PPWPFKOTRSCSSU-MHZLTWQESA-N 378.541 5.889 30 1 GKEF Cc1ccc(/C(=N/O)N2CC=CC2)c(Oc2ccc3oc4ccccc4c3c2)n1 72182874 SNQRSCNHMIXPAK-LVWGJNHUSA-N 385.423 5.089 30 1 GKEF CCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3 84706728 YODBHFJYINFCJO-UHFFFAOYSA-N 390.548 6.722 30 1 GKEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC1=O 101127991 KORWPZLFVYKIER-VWLOTQADSA-N 386.516 6.427 30 1 GKEF CCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163452362 FXQXWIYIOMSNRP-INXNGHJVSA-N 399.575 5.442 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)c1ccccc1 224799285 VKEKOPBAIWGNHT-MHZLTWQESA-N 386.708 10.222 30 1 GKEF Cc1[nH]c2ccc(NC(=O)OC(C)(C)C)cc2c1/C=C/C(=O)c1ccncc1 299862728 NSXVPKGNLZZJJL-SOFGYWHQSA-N 377.444 5.114 30 1 GKEF Cc1ccc(CSCCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586970697 OGYZBYCPYBHWHD-UHFFFAOYSA-N 375.419 5.238 30 1 GKEF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)cc1 587194793 BEULAYBTSCKQMN-UHFFFAOYSA-N 391.438 5.455 30 1 GKEF N#Cc1ccc2c(C(=O)c3cccc(COc4ccc5c(c4)CCC5)c3)coc2c1 587279328 RRQVDPCABPIZGB-UHFFFAOYSA-N 393.442 5.603 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2ccccc2)n1 587902560 HGKLSMKXBXRHBE-UHFFFAOYSA-N 386.838 5.465 30 1 GKEF CCCCCCCCC=CCCCCCC=CC(=O)C[C@H](O)COC(C)=O 2356568969 RCVPNKIEBGIOFR-QHCPKHFHSA-N 380.569 5.683 30 1 GKEF COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c3ccccc3ccn12 95598903 MNWSCVGXLSUHMW-UHFFFAOYSA-N 389.458 5.626 30 3 GKEF Cc1ccc([C@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(C)cc3)N2C)cc1 103285033 NXHDXUURYXNKSR-KAYWLYCHSA-N 398.550 6.384 30 1 GKEF CCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 103291143 GXPBVRKZYNQZNS-UHFFFAOYSA-N 386.532 6.708 30 1 GKEF C[C@@H]1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 253809546 SIQHAUVZUFAKLA-NZDKNQMTSA-N 389.326 5.872 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@H]2c1c[nH]c2ccccc12 299840593 VMUCEMQMGOMEOC-RUZDIDTESA-N 393.486 6.489 30 1 GKEF N#Cc1cc(Br)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c1 587073243 IBDNYXTYBIMOKD-UHFFFAOYSA-N 386.680 5.125 30 1 GKEF Fc1cnc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc12 587092894 HXFWETKBDFWRPR-UHFFFAOYSA-N 383.654 5.455 30 1 GKEF CCCCCC/C=C\CCCCCCCC(=O)c1coc2ccc(Cl)cc12 587277045 ZTGUBYHOFFRTCY-FPLPWBNLSA-N 388.979 8.526 30 1 GKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1F 1911570730 MQFUCZVBEUFXHK-WYMLVPIESA-N 385.413 6.385 30 1 GKEF CC[C@@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 1911583750 SHKPRJPQIFWRBP-INXJKHCVSA-N 387.608 5.307 30 1 GKEF C=C[C@@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2oc3cccc(C)c3c(=O)c21 2356497756 XXTWDEZYEZHDNG-DFBJGRDBSA-N 378.512 6.389 30 1 GKEF O=C1CCC2=C1[C@@H](c1ccc(Br)cc1)Nc1ccc3ccccc3c12 2492595 RNXABIGSMFQRFD-JOCHJYFZSA-N 390.280 5.886 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 13387288 SCDYIGOIIPVCJC-LXQBRLTBSA-N 382.632 7.229 30 1 GKEF CC(/C=N/OCCN(C)C)=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 13471899 BYMTUWAVHQBKNZ-VODRAILWSA-N 390.612 5.025 30 1 GKEF CCCCCCCCCCCCCCN1CCC[C@@H]1CCP(=O)(O)O 36178346 QJQFJIOSLMKJMG-HXUWFJFHSA-N 375.534 5.720 30 1 GKEF COc1ccc(/C=C/C(=O)c2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)cc1 45288412 JRFDBCMUUFVZKZ-UKTHLTGXSA-N 398.414 5.070 30 1 GKEF Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(Oc2cccc(F)c2)n1 72100974 OLUOVIASHHYZCT-UHFFFAOYSA-N 379.435 5.693 30 1 GKEF CCCCCCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 137574179 UABLIZUFWULGLU-SHGLSTRNSA-N 382.588 6.594 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC[Si](C)(C)C)[C@@H]2CC[C@@H]1C3 195412703 ZBPCAPUDHGFNPS-MYJAMYHXSA-N 388.668 6.376 30 1 GKEF Cc1ccc(-c2cc(-c3nc4cccc(C#N)c4[nH]3)c3cccc(Cl)c3n2)o1 587083509 XMYBWNSOEGPXKA-UHFFFAOYSA-N 384.826 5.872 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCC(C)C)cc(OC(F)(F)F)c1 587915536 XCRNFNLMDNDCFH-UHFFFAOYSA-N 398.808 5.682 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1cccc2ccccc12 1857578848 NHWZGGQVEKRGGD-YQVWZVKMSA-N 394.555 5.351 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1O[C@H]1CCCCCCCCCCC 2356659500 GMALOSXOAZRFTF-SVBPBHIXSA-N 394.728 9.766 30 1 GKEF CCC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 3188744 USUQKLYGMIRSIU-UHFFFAOYSA-N 382.226 5.100 30 1 GKEF biogenic CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1SC)c1cccc2ccccc12 28865708 UKJBHLYMJLKGGB-UNMCSNQZSA-N 375.493 5.396 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 49601651 PJXNPYBRJFKRPB-NRYAXDJKSA-N 380.484 5.150 30 1 GKEF biogenic C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 71329107 ZFXMYHPLTQTTFW-NSVAZKTRSA-N 386.579 7.285 30 1 GKEF in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 169302542 ZBZPSVYOBDRXID-IDAMUTDZSA-N 382.548 5.220 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 238784922 CNHYCMBGUOYHHN-CMRTURKBSA-N 383.576 5.383 30 1 GKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255221699 JSCPZXGREHLRCU-JLNLVNAISA-N 396.659 7.331 30 1 GKEF Cc1ccc(-c2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)o1 586902135 ANLBZMGYTBRFHO-UHFFFAOYSA-N 378.229 5.433 30 1 GKEF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(C#N)cc2[nH]1 587072913 ZXWNGAROFZTDPT-MXYJQYBLSA-N 382.294 6.107 30 1 GKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587189785 DXVSNZMNVAQUGZ-SECBINFHSA-N 381.741 5.127 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C#N)c2ccc(Cl)cc2)N1 587701444 UKCDRQLVCMPYFB-QEIWDELWSA-N 393.687 5.124 30 1 GKEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3ccc(C#N)cc3)cs2)cc1 587921639 NCIYVOPJNFXKGZ-UHFFFAOYSA-N 391.496 5.620 30 1 GKEF CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCC#N)c3[C@H](C1)C2 1772654359 WHDFLXFNFFLCAC-DLBZAZTESA-N 379.935 5.802 30 1 GKEF CC(C)(C)c1ccc(NC(=NCc2ccccc2)NC(=O)c2ccccc2)cc1 1857612386 YJUXYSABKLRSOM-UHFFFAOYSA-N 385.511 5.382 30 1 GKEF C/C(O)=N\c1cc(C(=O)N2CCCCCC2)ccc1Sc1ccc(F)cc1 3048807 JMSMXPMHGNBGBT-UHFFFAOYSA-N 386.492 5.601 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@@H](C)C(=O)c1nc2ccccc2o1 34803389 IVWLUOWCOHHTHG-GMAFFVFYSA-N 397.603 8.294 30 1 GKEF C/C(=C\c1cc2ccccc2nc1Cl)C(=O)c1cccc(Br)c1 71295309 BMAFHTCDLNDRIY-FMIVXFBMSA-N 386.676 5.937 30 1 GKEF Fc1ccc2c(c1)-c1cc(n(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n1)O2 587874338 VSUWHXGHYKOLSX-UHFFFAOYSA-N 389.230 5.217 30 1 GKEF C=C(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356307012 MEXFWGHHQDAONC-OFCXPOQJSA-N 384.648 7.165 30 1 GKEF COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@@H]1O[C@@H]1CCC=C(C)C 2356490368 FUWSKQFUXJQBSO-YKSBVNFPSA-N 394.467 5.576 30 1 GKEF COC(=O)CCCCCC[C@@H]1C(=O)C=C[C@H]1CCCCCCc1ccc(C)cc1 28952968 AIDUWGAOHPKWQB-RPWUZVMVSA-N 398.587 6.373 30 1 GKEF CCCCCCCCCC[C@@H](CC)C(=O)Nc1c(OC)cc(OC)cc1OC 36349491 ZNOUNDBSMRBMSB-GOSISDBHSA-N 393.568 6.208 30 1 GKEF CCCCCCCC/C=C\CCCCCCCc1nnc(Nc2ccccc2)o1 49792839 JAPQNTUVNZNHQZ-KTKRTIGZSA-N 397.607 8.003 30 1 GKEF C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 169364867 QYSXJUFSXHHAJI-FUYNZPAISA-N 384.648 7.619 30 1 GKEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Cl 587090591 SDQWLBVVNDXILH-UHFFFAOYSA-N 384.629 5.449 30 1 GKEF Fc1cccc([C@H]2C[C@H]2c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F 587152997 UNRNKABHICRZTL-RKDXNWHRSA-N 389.274 5.161 30 1 GKEF Cc1csc(N/N=C(/C=C/c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)n1 1857594759 CJAXFHMBSGBMRV-KHRCPJJXSA-N 395.438 5.136 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@]12C 2356429330 RJVOBQMTKIIZFL-CWVLVFOLSA-N 394.643 7.395 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@@H](C(C)C)N(C)C1=O 2356669712 LDIHNQQBFXHSKD-YZQWDFSPSA-N 399.575 5.075 30 1 GKEF Cc1ccc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c(C)c1 14945475 RIEDPTRJBXCPPZ-SNAWJCMRSA-N 376.463 6.032 30 1 GKEF CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O 43011876 MQUWREMEXPWUNV-CYBMUJFWSA-N 397.693 5.180 30 1 GKEF CC(=O)/C=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2 66066171 AZZFDTTVGWXWEX-VTBUKHSZSA-N 388.511 5.414 30 1 GKEF CCCCCCCC[C@H](CCC/C(=C/C(=O)O)CN=C(N)N)CCC(C)C 85510539 FXGZGUNGAUOJIL-WDULPBOOSA-N 381.605 5.244 30 1 GKEF biogenic,in-vitro N#Cc1nc(Cl)cc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc12 587072316 YGRNCZZZJDXKDE-UHFFFAOYSA-N 395.249 5.382 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1cccc(C#Cc3ccccc3)c1)CC2=O 587481637 NDLVHKWUIMODPB-VWLOTQADSA-N 382.459 5.451 30 1 GKEF COc1ccc(/C=C/C(=O)/C=C/c2cc3ccccc3nc2Cl)c(OC)c1 1857757132 PNVURYLHLPDWBD-AMMQDNIMSA-N 379.843 5.201 30 1 GKEF CCCCCCC=CCCCCCCCCCc1cccc(O)c1C(=O)OC 2356285309 ASEOLGYFIXYYFV-UHFFFAOYSA-N 388.592 7.369 30 1 GKEF CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C 2356483294 IKVOLCVFLNPJTB-RUZDIDTESA-N 396.527 5.255 30 1 GKEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 2356599536 CYMJAMYRLIVQLM-OAQYLSRUSA-N 394.467 5.423 30 1 GKEF Cc1ccc2c(c1)/C(=N\N=C1/CC(C)(C)Oc3ccc(C)cc31)CC(C)(C)O2 32296510 AFTOQEMNUXGPLZ-GAHATOAQSA-N 376.500 5.619 30 1 GKEF N#Cc1ccc(-c2nc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)cc1 34580790 XOGKVXYRPWKCIN-UHFFFAOYSA-N 390.421 5.970 30 1 GKEF CCCCCCCCCCCCCCCCNc1ncc(C(=O)OCC)cn1 43705954 RGOQXEGWBKYZLX-UHFFFAOYSA-N 391.600 6.547 30 1 GKEF CCCCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc21 60021716 PBMAWYUPYSRISD-UHFFFAOYSA-N 375.509 5.571 30 1 GKEF O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@@H]2CCCC[C@H]2C1 72185738 SZJGHAFXHPQSSB-DMOAKKIOSA-N 385.895 5.175 30 1 GKEF Cc1ccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1 95595840 OCBXJHAPUDDMAH-DEOSSOPVSA-N 386.472 5.720 30 1 GKEF C=CCc1c(O)ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1O 587102657 ZEAVALGYYKFERD-UHFFFAOYSA-N 393.442 5.561 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(C)C)cc(Br)c1N 587899339 BMLSCOKUNUUQKJ-UHFFFAOYSA-N 378.697 5.217 30 1 GKEF N#Cc1ccc2[nH]cc(C3=CCN([C@@H]4Cc5cccc6cccc4c56)CC3)c2c1 40565340 WRIFEQYWHAWZRY-RUZDIDTESA-N 375.475 5.579 30 1 GKEF N#Cc1cnc2ccc(Nc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 40752812 NAGTZOVLEWQVMY-UHFFFAOYSA-N 388.833 6.386 30 1 GKEF Fc1c(Cl)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1F 586910954 UFLPACKWRICDJM-QGZVFWFLSA-N 396.865 5.144 30 1 GKEF CCCCCCCCCCCC[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447073 KWGZQFWAINCQAT-HXAGEGRHSA-N 398.587 6.902 30 1 GKEF CCCCCCCCCCCCNC(=S)NCCc1ccc(O)c(O)c1 1772620250 ANXGIEAIFVOGPZ-UHFFFAOYSA-N 380.598 5.025 30 1 GKEF COc1ccc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)c(F)c1 1857747869 HKLUUCYHYLMJIG-UNZYHPAISA-N 382.431 5.072 30 1 GKEF CC1=CC[C@@H]2C(C)(C)C(=NO)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356473812 QYLWHDVJPCDLGF-NRYAXDJKSA-N 395.499 5.411 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@]1(C)C3=C(C[C@@]21C)C(=O)C=C(NCC(C)C)C3=O 2356798265 PBEVYLRBTFIWKE-GATIMQMVSA-N 381.560 5.137 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1O 64573623 KBDHALCCBFYZTK-VQHVLOKHSA-N 378.512 5.954 30 1 GKEF C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC 221436948 OPJZVCVVRSRNPP-ZJOUEHCJSA-N 390.409 6.844 30 1 GKEF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c1 587143725 XIAGDPSACFCGEF-UHFFFAOYSA-N 377.806 5.570 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OCCC 587399461 JYDRYHWCQYLFFE-OAQYLSRUSA-N 395.499 5.200 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(Cl)cc2)c(N)c1 587902200 NTFQPTSHEJMHQW-UHFFFAOYSA-N 384.262 5.776 30 1 GKEF C=C(C(=O)CC)[C@@H]1[C@@]2(C)C=C(C)[C@@H](C(C)=C[C@H]3C=CC(=O)C3)[C@@]1(C)C=C(C)C2 2356598101 FMKMRACZTYQJQI-VKQKEIENSA-N 378.556 6.168 30 1 GKEF C#CCCCC(=CCl)C[C@H](O)CC[C@H](C)C[C@@H](C)[C@H](O)CC=CCl 2356790203 FHIUEIGHOUMYJW-ONCXSQPRSA-N 375.380 5.610 30 1 GKEF N#Cc1c(-c2ccccc2)cc(Nc2ccc(F)cc2)n2c1nc1ccccc12 5544052 RCRISHAZXJYLJC-UHFFFAOYSA-N 378.410 5.909 30 1 GKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29388528 ALTMPDOOCQMCCP-MHJJKVOZSA-N 390.608 5.315 30 1 GKEF N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1ccc(Cl)cc1 40848874 SPTYLGSLQTULLS-UHFFFAOYSA-N 397.290 5.532 30 1 GKEF CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](O)C(=O)O 44404060 JAHNZBCDKPZQAS-XBKFQHLESA-N 378.597 6.643 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O 59206655 RWUSFMFMOOOEOT-FMQUCBEESA-N 392.712 9.734 30 1 GKEF in-vitro Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Br)cc2c1 73224785 ZUKGQDHVHIGINL-HWKANZROSA-N 392.705 5.917 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCCCCC[C@@H](O)C(=O)O 85913261 UFOOFOUFKSIFCD-JJNABOQBSA-N 382.629 7.420 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/c3cccc(OC)c3)c(O)c(OC)c2)cc1 103214413 HNHZXCIGVKABKW-NSXTUZQOSA-N 391.427 5.584 30 1 GKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 104071314 LTKTZIBHHICNKE-DVSFFSCISA-N 397.515 5.570 30 1 GKEF Cc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@@H](c3ccc(C)cc3)N2)cc1 169297670 DXXNLEIMZJWKNX-GLCOFDMRSA-N 398.550 6.288 30 1 GKEF CCCc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(/C=N/c2nccs2)c1O 169345842 YZHAZALKIUPGQP-WGXYEJQQSA-N 390.508 5.756 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C#N)c2ccc(Cl)cc2)N1 587695006 AYWNBFRYOYMVEF-FWVNDXEPSA-N 393.687 5.124 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 587967155 LRBKQTMDKVBGLZ-SREVYHEPSA-N 398.306 5.805 30 1 GKEF C#CC#C[C@H](O)CCCCCCCCCC=C(Br)CCCCCC 2356576368 XWCWCQCWKHBKLS-QFIPXVFZSA-N 395.425 6.744 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356683726 BVOOLULFYOLJAW-SXQPWGJYSA-N 394.643 7.251 30 1 GKEF C[C@H](NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 13676848 IJMMXTFONLLCMY-CICSQNLLSA-N 394.474 5.787 30 1 GKEF in-vivo Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21 27647311 VHMFYEZAGYYIKJ-UHFFFAOYSA-N 392.498 6.206 30 1 GKEF C[C@@H](c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43120194 XHUDHUJYLCGFAN-AWEZNQCLSA-N 385.298 5.366 30 1 GKEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC 64559486 AYSVULWQPFTYHF-SXFWLWNESA-N 387.262 5.310 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N2CCCc3ccccc32)c1 72101825 HZDDZYBDSGIFAB-RWEWTDSWSA-N 387.483 5.388 30 1 GKEF C/C(=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C)C(=O)O 145293936 CEXRBBOQMPVHFE-PWSLOFDZSA-N 398.543 5.291 30 1 GKEF CCCCCCCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991147 JXBYTRVSRNETSY-UHFFFAOYSA-N 387.523 6.835 30 1 GKEF CCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587527238 ZBKLPUVFDHRKQT-MHZLTWQESA-N 390.567 7.177 30 1 GKEF N#CCc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531519 LMGMCQAQZNBANK-RUZDIDTESA-N 399.515 5.602 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2cc(Cl)c(F)cc2c1Cc1ccccc1 587630149 FRPZBQVLXQSNPP-FQEVSTJZSA-N 388.873 6.515 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ncc(-c3ccco3)o2)c1 587905311 PYMFSJNDXIILJU-UHFFFAOYSA-N 375.811 5.663 30 1 GKEF CCCCCCCC[C@H](C)C(O)=C[C@@H](C)CCC=C(C(=O)OC)[C@@H](O)C(C)=O 2356340758 XJJALIPWUKIDEJ-SPEDKVCISA-N 396.568 5.281 30 1 GKEF C=C1C[C@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCC1 2356682152 GIVMAFRVDUFMPC-IQSFIIKFSA-N 386.620 6.276 30 1 GKEF C=CC[C@H](NCc1ccc(Cl)cc1)c1cn(C(=O)OCC)c2ccccc12 28646652 JXQCMLLJPQTCRP-FQEVSTJZSA-N 382.891 5.706 30 1 GKEF Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1 29062868 XKHZNFMECUKLTA-UHFFFAOYSA-N 390.446 5.243 30 1 GKEF CC(C)(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1 49088473 TYTNOMKHZWSCJE-WOQKIPMBSA-N 386.904 5.321 30 1 GKEF COc1cc(NC(=O)/C=C/C(=O)c2ccc(C(C)C)cc2C(C)C)cc(OC)c1 95588189 UOZHDHZLYBSJGU-MDZDMXLPSA-N 395.499 5.328 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\Cc1ccccc1 473247459 DFFBYMNUZRTRCJ-JQTVUZLVSA-N 377.572 5.951 30 1 GKEF Cc1nc(C(F)(F)F)c(/C=C/C=C/C(=O)/C=C/c2nccn2C(C)C)s1 1772633316 SDWVARPDXCXCHA-SFYXYOTASA-N 381.423 5.100 30 1 GKEF COc1ccc(Nc2ncccc2/N=C/c2nc3ccc(Cl)cc3s2)cc1 1772651953 VDEANGXTCHEJFJ-FSJBWODESA-N 394.887 5.848 30 1 GKEF CCCCCCCCn1cc(CN2C[C@@H]3[C@@H](C2)C3(F)F)c2ccc(OC)cc21 1857628858 NCVVHXWYIKQDMA-NHCUHLMSSA-N 390.518 5.707 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@H](N)C=O 2356471425 WUXSKPQNLRGYCH-RZBSTYQOSA-N 397.647 6.288 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)C[C@@H]1OCC 2356545646 WMCFQVVNOGHBSE-SXOMAYOGSA-N 384.648 8.503 30 1 GKEF CCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S 14980500 PZSZPWMMEYYXPV-UHFFFAOYSA-N 380.557 5.007 30 1 GKEF CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1 84708145 LDUBITXKELNBHY-GXDHUFHOSA-N 391.511 5.622 30 1 GKEF C[C@]12CCC[C@H](/C1=N\O)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169322042 GTJUESKPUVZGKA-HHSUVKJVSA-N 389.326 6.016 30 1 GKEF CN(/C(N)=N/c1cccc2ccccc12)c1cccc(SC(F)(F)F)c1 198763623 RNCGNCXPAOYUCF-UHFFFAOYSA-N 375.419 5.534 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(/C(=O)OC)CC1 238759528 KCRZTXLUSQNUBI-OLJFVXDYSA-N 384.604 7.642 30 1 GKEF CCn1c(-c2ccccc2)c(-c2[nH]c3cccc(F)c3c2C#N)c2ccccc21 587636263 UFSHIPCVGUOQDX-UHFFFAOYSA-N 379.438 6.487 30 1 GKEF CCC[C@@]1(c2cc(N)ccc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208426 TUMVCHITFPEHHF-SVBPBHIXSA-N 395.550 5.744 30 1 GKEF O=C1C(O)=C([C@H](c2cccs2)c2c[nH]c3ccccc23)C(=O)c2ccccc21 1772623205 ZTJOAMULLFTRLP-IBGZPJMESA-N 385.444 5.253 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(CCC(C)=CCOC(C)=O)OC(C)=O 2356688504 CAIRVHBKMWUDFY-GMKZXUHWSA-N 390.564 5.761 30 1 GKEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@@H]2[C@@H]1C=CC=CC=CC(=O)O 2356722386 GEGSNPGPRRSEET-CBRFJQOTSA-N 396.571 6.108 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356776007 CKBPHIXFKFADIB-USWWNDPISA-N 381.604 5.641 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCC(=O)OC(C)(C)C 49872476 DQZNHZUPVFCAKC-UHFFFAOYSA-N 383.573 5.105 30 1 GKEF in-vivo N#Cc1sc2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccc(Cl)cc1 96922369 RXDXLRGHPWHKEF-UHFFFAOYSA-N 397.290 6.280 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2ccccc2)=C(O)O1 100785475 NPJSKDXNSZCWBY-SQJMNOBHSA-N 378.512 6.111 30 1 GKEF CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21 101903102 JDWJVCURCAJIMI-UHFFFAOYSA-N 392.499 5.433 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@H]1Nc2ccccc2C1=O 140463090 PSMNPLYVQPXMRY-RUZDIDTESA-N 385.636 8.315 30 1 GKEF CCOC(=O)[C@@H](/C=N/c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1 169724981 MEULRUFKOJPJCI-MSIOFZDNSA-N 387.479 5.623 30 1 GKEF C[C@@]12CC[C@@H]3[C@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253688759 KMBJGBORVZMBPG-OJHURRHCSA-N 378.512 5.494 30 1 GKEF CCCCCCCCn1c2c(c3cc(-c4ccnc(F)c4)ccc31)CNCC2 299867704 YLKQBRQLZKQJOK-UHFFFAOYSA-N 379.523 5.849 30 1 GKEF N#Cc1cccc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc12 586997348 CUEFZSDEJACORV-LUAWRHEFSA-N 390.240 5.627 30 1 GKEF N#Cc1ccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)cc1O 587503846 IWMZHUBPGGPDLA-RUZDIDTESA-N 395.458 5.516 30 1 GKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1CCc1ccccc1 587631397 LBFDEIUBXBHWTP-UHFFFAOYSA-N 391.877 6.160 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1NC(=O)OC(C)(C)C 587916342 IANKENJACGMAHF-UHFFFAOYSA-N 375.827 5.235 30 1 GKEF CCCCCCCCC[C@@]1(CCC)c2ccsc2CCN1Cc1ccco1 962712918 WNKFNQAAZQXRLR-DEOSSOPVSA-N 387.633 7.536 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C=C(C)C(=O)O 2356449984 FHYFYGGFILKFMB-PKTZIBPZSA-N 380.657 8.551 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356715059 OWYXOXZSAKVGHJ-GQSTXRSLSA-N 396.659 7.619 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(OC)cc2nc(C)oc12 2356819616 FDEWWNHOAMITBZ-LLUPRIMMSA-N 383.532 6.192 30 1 GKEF O=C(/C=C/c1ccc(Oc2ccccc2)cc1)c1ccc(C2CCCCC2)cc1 27526270 XHFAYNMHWOKLRP-DEDYPNTBSA-N 382.503 7.423 30 1 GKEF Cc1c(Nc2c(C#N)cncc2-c2ccccc2CN(C)C)ccc2[nH]ccc12 45244902 PFLNTCJFHFSURE-UHFFFAOYSA-N 381.483 5.215 30 1 GKEF CCOc1ccc([C@H]2N[C@@H](c3ccc(OCC)cc3)[C@H](C)C(=NOC)[C@@H]2C)cc1 73169580 QZGBZHRDCMCFBY-ZWYOGTPXSA-N 396.531 5.144 30 1 GKEF CCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O 85836302 WCVLVNLRVRJFLN-ZCXUNETKSA-N 394.684 9.229 30 1 GKEF in-vitro CC1=C(O)C(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@@H]3COC(C)(C)O3)CC[C@@]12C 238768443 GFZYQMFUZFAJJA-JIKSQAIMSA-N 376.537 5.172 30 1 GKEF O=C1C[C@@H](c2ccccc2)CC(O)=C1SCc1ccc(Cl)cc1Cl 299828388 MYRYGTRPTLGKIT-AWEZNQCLSA-N 379.308 6.143 30 1 GKEF Cc1ccc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c(Cl)c2)cc1F 587145495 LTXZWAXMSFLXQY-UHFFFAOYSA-N 396.252 6.523 30 1 GKEF O=C1C(O)=C([C@@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21 1772654751 OIPVNVUYHWFWKU-NRFANRHFSA-N 397.405 5.330 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@H]32 2356468463 CTIJTPTTYGXFDU-PYVLESRRSA-N 388.551 6.027 30 1 GKEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)O[C@H]1C=CC(C)(C)CC1=C2 2356626270 QTWZOWNZCNFVCL-FQEVSTJZSA-N 388.463 5.427 30 1 GKEF O=C(CN1[CH]C=CC(C(=O)c2ccccc2)=C1)c1ccc(-c2ccccc2)cc1 2356825291 ACYBRFMDBMHXJD-UHFFFAOYSA-N 378.451 5.337 30 1 GKEF CC1=C(CCC(C)C)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@H]2CC[C@@H]13 2356839733 LXNNEORKMBGBJW-ALJJLJGBSA-N 394.599 6.631 30 1 GKEF CSCC[C@@H]1c2cccn2-c2ccccc2N1C=Nc1c(C)cccc1C 263590285 IBIMKRVSCRFGTC-JOCHJYFZSA-N 375.541 6.068 30 3 GKEF Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 28521681 QUJXQPWKZNAUTI-GIDUJCDVSA-N 390.870 6.189 30 1 GKEF N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccccc2)[nH]c1=O 45386805 FSYXDPZCPOTBHA-UHFFFAOYSA-N 395.487 5.268 30 1 GKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 85630065 AOAHVGKWJCDFMQ-VOTSOKGWSA-N 382.500 5.358 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCC/N=C1\C=C(O)c2ncccc2C1=O 100947928 YGVQOXFJZCZOBX-XTCLZLMSSA-N 398.591 7.099 30 1 GKEF O=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccccc1 101975556 KCLAXYPBCWECQS-FOWTUZBSSA-N 379.242 5.852 30 1 GKEF N#Cc1cccc(-c2ccc3c(c2)CNC[C@H]3c2ccc(Cl)c(Cl)c2)c1 114513307 ZWAMWGRVKGXYIC-FQEVSTJZSA-N 379.290 5.767 30 1 GKEF N#Cc1ccc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2c1 587070642 XQZURVLWNGIHAQ-HKWRFOASSA-N 383.882 6.261 30 1 GKEF Fc1cnc(Cl)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc12 587094515 AMFWSZYQMRGRSZ-UHFFFAOYSA-N 383.654 5.455 30 1 GKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 587231394 WUNLEIHDKCXEBP-UHFFFAOYSA-N 394.265 5.415 30 1 GKEF CCCc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569481 LRTQTGXGSKBIOO-DHLKQENFSA-N 399.446 5.115 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356391052 IFGKWQQLRNDJQF-SDEQWDHHSA-N 396.659 7.310 30 1 GKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C=Cc3ccc(OC)cc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c1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4c4ccccc34)C2)cc1 36389382 WUNHCGWBRWDXKS-HXUWFJFHSA-N 378.471 6.532 30 3 GKEF CCOC(=O)[C@@](C)(C#N)[C@H](c1ccccc1SC)c1cccc2ccccc12 28865718 PTJROIWCFDPTEE-UPVQGACJSA-N 389.520 5.787 30 1 GKEF O=C1C(SCc2ccco2)=C(SCc2ccco2)C(=O)c2ccccc21 73065203 MRBQKFYNUIKQHN-UHFFFAOYSA-N 382.462 5.330 30 1 GKEF C=C1C=C([C@H](CCCCCCCCCCCCCCCCCC)OC)C(=O)O1 85883621 KQAGPGQSRKEAQJ-DEOSSOPVSA-N 392.624 7.650 30 1 GKEF biogenic CCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC 101651872 OIJXMEUWBLHDJA-UHFFFAOYSA-N 384.557 6.016 30 1 GKEF O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccccc1OCc1ccc(F)cc1 169322185 NFWFDLCLDNBCEU-KAVGSWPWSA-N 376.402 5.840 30 1 GKEF C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 230527274 BQVXPWDQMUNMLU-FIKMVKLPSA-N 398.587 5.352 30 1 GKEF CCCCCCCCCC#Cc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 254133931 FZNGQPMGWQLZSP-QVYRIUEQSA-N 396.683 7.691 30 1 GKEF Cc1ccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1C#N 587188519 POKFUBVDUUTRPA-UHFFFAOYSA-N 396.166 5.071 30 1 GKEF CCCCCCC[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587475949 BGLSMKADHPUCDW-VWLOTQADSA-N 396.527 6.272 30 1 GKEF CCCCC1CCC(c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)CC1 587623565 WOGRAIRJICRMAM-UHFFFAOYSA-N 399.336 6.142 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1OCc1ccccc1 587899658 BKLFYKGSUMELIH-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF CCCCCCCCCCCC(=O)Nc1ccccc1/C=C/c1ccccc1 653757078 IAERSMYINDIDMZ-QURGRASLSA-N 377.572 7.716 30 1 GKEF CCC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccn1[C@H](C)CCC 653792869 HGGGSWYRMBTKSO-JPIHAVKISA-N 380.536 5.654 30 1 GKEF C=C(C)[C@@H]1C[C@]23C(=O)C(C(=O)C(C)C)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O 1642676757 YVGVREFENMXHLV-WAJMBDEPSA-N 398.543 5.147 30 1 GKEF CC1(c2ccccc2)CC(C(=NO)c2cc3cc(Br)ccc3o2)C1 2356308775 WWINWAZCVWUIHW-UHFFFAOYSA-N 384.273 5.742 30 1 GKEF CCCCCCCCC=CCCCCCCCc1cc(O)cc(O)c1C(=O)O 2356487689 IXDZSQUQSCLSSD-UHFFFAOYSA-N 390.564 6.986 30 1 GKEF COC1=C(C)C(=O)[C@]2(C(=O)C1(C)C)[C@@H](C(C)C)CC[C@@]21CC[C@H]2C[C@H]1C2(C)C 2356657902 XUCKLDLLJBYLGT-XWMHXJBKSA-N 386.576 5.580 30 1 GKEF N#Cc1c(O)nc2c(c1-c1ccc(Cl)cc1)CCCc1ccc([N+](=O)[O-])cc1-2 1659546 XZRQCANYFVRNAA-UHFFFAOYSA-N 391.814 5.043 30 1 GKEF N#CCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F 13518727 DSGAOSSTIRKDNC-UHFFFAOYSA-N 395.359 5.374 30 1 GKEF C=CC[C@@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O 40916179 OKENEFVVCRNONQ-IFWNCJFYSA-N 380.528 5.516 30 1 GKEF C=C(C)[C@@H]1C/C=C(\COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CC/C=C(\C)CC1 95596973 PJOBIWGTOLOXCA-SHRIBQLLSA-N 382.972 5.717 30 1 GKEF CCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC 101593535 UQAVJIADISQYHS-UHFFFAOYSA-N 398.584 6.406 30 1 GKEF O=C(O)c1ccc(OCCCCCCCCCCCCCCCS)cc1 169344816 UOXKCWBKYLTPPI-UHFFFAOYSA-N 380.594 6.765 30 1 GKEF CCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCC 238777011 DAHSVKLBJOEDAN-MKMSAHDISA-N 390.740 10.721 30 1 GKEF N#Cc1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1 587513622 DFKLJOMYDWVFEP-QHCPKHFHSA-N 396.446 5.331 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(Br)c2cccnc12 587898777 QCKIHZDYCQSRIT-UHFFFAOYSA-N 386.676 5.254 30 1 GKEF C=CCOc1ccc(OCC=C)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943206 QCJXANJKIAYYHN-UHFFFAOYSA-N 382.287 5.701 30 1 GKEF C=CCC/C=C/C=C(\C)C[C@H](C)/C=C/C=C/C[C@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C 38724325 SWUALYMOWVVPCX-UCYFRRSNSA-N 388.592 5.724 30 1 GKEF CCCCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O 43705786 XUSNORMUTPYOKW-UHFFFAOYSA-N 376.581 7.504 30 1 GKEF biogenic CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CCCCC1 49110419 YVZLIPMNGFWMHC-WQZDFCHPSA-N 378.925 5.059 30 1 GKEF N#Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 103252002 ZHLYXVDMJZZPGR-UHFFFAOYSA-N 377.241 5.240 30 1 GKEF CCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12 254088398 LRKBTRNJFNIXMH-UUESZHQESA-N 382.588 6.450 30 1 GKEF CCCCCCCCc1ccc(CC[C@H](N)CC(F)(F)P(=O)(O)O)cc1 299830198 LMZSWJYLWKFKOG-SFHVURJKSA-N 391.439 5.010 30 1 GKEF O=C1C[C@@H](c2cccc(C#Cc3ccccc3)c2)Oc2c1ccc1c2CCCC1 587524152 KPEAQPXMZCBYSJ-SANMLTNESA-N 378.471 5.672 30 1 GKEF Fc1ccc(/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1F 1857580728 XDKIXIWBMYDGIV-LIMNOBDPSA-N 383.345 5.553 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(CO)=CC[C@@H]23)O1 6037970 PWHAYWTWJLFKJT-SNGSTBHLSA-N 384.560 5.007 30 1 GKEF CCn1c(C)cc(C#N)c1-c1ccc(COc2cc(C)nc3ccccc23)cc1 13778296 DYFGHBMXWLTOPT-UHFFFAOYSA-N 381.479 5.791 30 1 GKEF CCCCCCCCCCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O 43328133 GOXDZRQUIVGJJN-UHFFFAOYSA-N 398.587 7.749 30 1 GKEF CCCCCCCN(Cc1ccc(Oc2ccccc2)cc1)Cc1c[nH]cn1 43450597 LFLUKOOORXNORH-UHFFFAOYSA-N 377.532 6.175 30 1 GKEF C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2ccc(C(=O)O)o2)c1 59183710 SHCNBRLCOCWURT-WSDLNYQXSA-N 377.425 5.091 30 1 GKEF C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/C(C)C)NC1=O 138907701 TXVWNUBEANXHMB-HHBHXJOWSA-N 395.587 5.753 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 261497943 QQIOPZFVTIHASB-SHUHTGOHSA-N 398.675 7.843 30 1 GKEF endogenous,in-man C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 473090228 NIOOAYSMTZSCGA-XQJOZJDQSA-N 396.593 5.409 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(Br)cc3C(F)(F)F)coc2c1 587277610 AHXMFYMHADNQSN-UHFFFAOYSA-N 394.146 5.317 30 1 GKEF C=CC[C@@]1(C)C(=O)Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587366750 MNBGLLRTHNGTAF-VWLOTQADSA-N 383.447 5.616 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c(Cl)cccc1Cl)CC2=O 587460849 POFGNTITUTWFOE-FQEVSTJZSA-N 390.266 5.426 30 1 GKEF CCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813086 MVESGHDNGTWVLU-KKSFZXQISA-N 398.404 6.868 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2 587910937 ACXUOBOTKPBXCX-UHFFFAOYSA-N 383.875 5.046 30 1 GKEF CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653808723 BMWIOANJDKPITJ-UHFFFAOYSA-N 381.435 5.127 30 1 GKEF CCCCCCCCCCCCN(CCO)Cc1nc(-c2ccccc2)no1 1857593155 AASUQZDZPHOIHP-UHFFFAOYSA-N 387.568 5.452 30 1 GKEF C(=Cc1ccc(N=Cc2ccccc2)cc1)c1ccc(N=Cc2ccccc2)cc1 2356321542 YOOGCVVZLJISDY-UHFFFAOYSA-N 386.498 7.358 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 2356409010 VISQXTFQYOEHJN-XPNIBREUSA-N 383.576 5.383 30 1 GKEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 2356599535 CYMJAMYRLIVQLM-NRFANRHFSA-N 394.467 5.423 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3ccc(C)cc3)=CN2Cc2ccccc2)cc1 199716282 HNWWAHFNGODZNJ-RUZDIDTESA-N 383.491 5.561 30 3 GKEF C=CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)cc3)C2=O)cc1 29127759 WPEPTQIPLDEXCZ-DPIBHUQISA-N 386.491 6.036 30 1 GKEF CCCS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1 29549195 XXFGVCVYJNQPSD-LJQANCHMSA-N 396.585 5.389 30 1 GKEF CCCCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 36351389 DIEHKGPYDVEWJU-UHFFFAOYSA-N 399.594 7.530 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NC4CCCCC4)[C@@H]2CC[C@@H]1C3 103212429 KODQAXXCDAORIC-DRPPXZNZSA-N 383.620 6.404 30 1 GKEF CC(C)[C@H](C)/C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255253578 OIMXTYUHMBQQJM-PRIADHNUSA-N 392.627 7.459 30 1 GKEF Brc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1 299840662 YHPOQDYSTWATGS-BYGMZDCSSA-N 377.285 5.979 30 1 GKEF FC(F)(F)c1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(C(F)(F)F)c1 587095047 OBIKYTXYOYSUFP-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF C=CCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821233 TZRLJCFOLPRXAG-YJBOKZPZSA-N 382.361 6.470 30 1 GKEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 587875341 SIYMUEFLNPMXJU-UHFFFAOYSA-N 378.686 5.022 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)cc(C(F)(F)F)c2c1 587914384 DAHDLQZUMNNGDY-UHFFFAOYSA-N 377.749 5.021 30 1 GKEF C[C@H]1C[C@H]2C3=CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772606110 MBANLNLVELBDFL-PEKKKWNOSA-N 377.503 5.912 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356391054 IFGKWQQLRNDJQF-WZJCLXMASA-N 396.659 7.310 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC=C(C)CCC=C(C)CCC=C(C(=O)OC)CC1 2356508609 KCRZTXLUSQNUBI-DEOSSOPVSA-N 384.604 7.642 30 1 GKEF CCCC(=O)C(=C(O)[C@@H](C)[C@H](C)C(C)C)c1cc(Br)ccc1CC 2356707278 OTXYDKNZSWDTMT-CABCVRRESA-N 395.381 6.578 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 19928509 QNMPJSLCIHOZTD-URCWVPBRSA-N 399.537 5.575 30 1 GKEF C=CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC=C 27556233 RSBYYHJJQYTAHS-UHFFFAOYSA-N 394.732 6.973 30 1 GKEF CCCCCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1 42875763 LRMSMLKRXXVPRC-UHFFFAOYSA-N 386.498 7.050 30 1 GKEF in-vivo Cc1ccc(N2COc3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3C2)cc1 103292232 SIXWSKFVWLRAIH-WUXMJOGZSA-N 389.882 5.901 30 1 GKEF CCCN(CCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299829624 UTANHRBMHJQKJU-SFQUDFHCSA-N 379.544 5.864 30 1 GKEF CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)no1 473096843 BVFFSUDSERHSKS-WSDLNYQXSA-N 399.665 5.107 30 1 GKEF C=CCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587822101 ZZPJGMPVWKWXCM-MGPUTAFESA-N 382.361 6.470 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)/C=C\c2ccccc2C)c1 587904848 ZMFMHBNTIQBUON-OWBHPGMISA-N 386.878 5.953 30 1 GKEF Cc1nc(C)c(/C=C2\C[C@@H](C(C)C)C/C(=C\c3ccccc3Cl)C2=O)nc1C 1772648830 USSWDUCIMRJJKV-QRHHKLSASA-N 394.946 6.157 30 1 GKEF C=C(CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 2356285627 AYBINZCECLKGHP-GLAPTZFBSA-N 396.659 7.741 30 1 GKEF C=C(CCC=C(C)CCC=C(C)C)[C@H](O)CC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 2356505347 BEXXZLMMUYOWJQ-YTFSRNRJSA-N 390.564 5.593 30 1 GKEF C=C1CC[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356563942 FWPFWQRXBNBESH-PIWBEVJHSA-N 398.587 5.434 30 1 GKEF CC(C)CC=C[C@@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356690881 ORSRTURWDPWBAG-DKDMAXJASA-N 396.615 6.362 30 1 GKEF COc1ccc([C@]23Cc4c(ccc5ccccc45)[C@H](O2)C2=C(CCCC2=O)O3)cc1 36379256 QMHQTDFNLXXCTK-UIOOFZCWSA-N 398.458 5.353 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@H]1CCC=O 39180708 BYHNDWHKOIUCBE-OWPOCZEPSA-N 398.675 7.843 30 1 GKEF CCCCCCCCCCC1=C(O)C(=O)c2ccc(Br)cc2C1=O 43920191 IWAQRSHRTBLIRP-UHFFFAOYSA-N 393.321 6.171 30 1 GKEF CCCCCCCCC=C=CCCCCCCCCCCCCCCCC 85831492 XEQXUNAXOZVXKX-UHFFFAOYSA-N 376.713 10.320 30 1 GKEF biogenic N#Cc1cc2nc(-c3ccc(COc4ccccc4Cl)cc3)[nH]c2cc1C#N 587062833 BFNGFWYIRCWWID-UHFFFAOYSA-N 384.826 5.206 30 1 GKEF N#Cc1cccc([C@]2(C3CC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963203044 JPJNIJZZUPDKGE-RRPNLBNLSA-N 389.502 5.335 30 1 GKEF N#Cc1cnc2cnc(NC3CCCC3)cc2c1Nc1ccc(F)c(Cl)c1 28529875 UZSGXMBGJBAMDX-UHFFFAOYSA-N 381.842 5.392 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C 38299227 UGJGECKMPYYWIT-ARPPVSAVSA-N 397.647 7.634 30 1 GKEF CSc1nc2c(Nc3cccc(/C(C)=N\O)c3)c3ccccc3nc2s1 40880797 WHUIYPOXEYNBSI-KSEXSDGBSA-N 380.498 5.508 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2s1 43640850 NFGFRKUBOHJQQY-KTKRTIGZSA-N 399.644 8.517 30 1 GKEF Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc2cc(C#N)ccc2c1 53297028 IGCDHEDAQPSFBW-UHFFFAOYSA-N 377.407 5.217 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCCC2)cc1C 72185038 UQKDVNPDLBUYQN-ATJXCDBQSA-N 385.533 5.224 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2ccc3ccccc3c2)c1 72185211 GIXWGOPECHNMFE-UHFFFAOYSA-N 397.478 5.570 30 1 GKEF N#Cc1ccccc1C/N=N/c1nc(-c2ccccc2)c2cc(Cl)ccc2n1 169687762 WWYLVKVSYHVSDM-AZPGRJICSA-N 383.842 6.106 30 1 GKEF Cc1cc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1Br 586977014 LUCNDTKLXZHYOG-UHFFFAOYSA-N 394.194 5.115 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)sc1Cl 587896515 NXLGMKIKFPCYRP-UHFFFAOYSA-N 393.122 5.072 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC2C3CC4CC(C3)CC2C4)cc1 587906456 GSJVKZDYUYLNKU-UHFFFAOYSA-N 391.942 5.985 30 1 GKEF C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)/C=C/c2ccccc2)c1 1857766074 BTOXMGWZPLMAPP-SAPNQHFASA-N 396.486 6.135 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356689836 AQAUUHBWXZLLDB-MSUHEBDOSA-N 382.632 6.920 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1 34803397 APIPEDDJLOMNRC-KTKRTIGZSA-N 383.576 8.048 30 1 GKEF in-vivo C=C(C)Oc1c(O)cc(O)cc1CCCCCCCCCCCCCCC 95099007 CGVJEJZIUNRWFS-UHFFFAOYSA-N 376.581 7.644 30 1 GKEF biogenic,in-vitro O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccccc1 95592288 NRZCLLUYUZPIAP-SANMLTNESA-N 393.466 5.042 30 1 GKEF CCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169320894 UFPATMBSBDOYME-OSHVOQOVSA-N 385.548 5.052 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238755269 KMEQUVNVNHTHSM-CBWWNANRSA-N 376.537 5.228 30 1 GKEF N#Cc1cccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12 587055512 IDEDUGDAWBOJGB-UHFFFAOYSA-N 384.222 5.580 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c3c(ccc(Br)c13)CC2 587911756 PWSJVJRHAVILDK-UHFFFAOYSA-N 397.699 5.763 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F 587914873 PQFHZCMOBXKSLI-UHFFFAOYSA-N 394.755 5.092 30 1 GKEF CC(C)=CCC[C@@]1(C)CCc2c(O)ccc(C(=O)C=Cc3ccc(O)cc3)c2O1 2356520821 AJTWDECGQXIMQX-VWLOTQADSA-N 392.495 5.824 30 1 GKEF CCCCC[C@H](C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1)OC(C)=O 2356788047 BVAPLXADYUAHTI-HXUWFJFHSA-N 390.520 5.004 30 1 GKEF N#Cc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1 1047008 GXQQEXVBIBDEAB-UHFFFAOYSA-N 396.562 5.739 30 1 GKEF CC(C)(C)CC(C(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F 68574835 JIOLUQRGZVZEGN-UHFFFAOYSA-N 393.730 5.965 30 1 GKEF biogenic O=C(Nc1ccc(F)cc1)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 73157879 OXTPLDXYHBVYDR-LZWSPWQCSA-N 394.833 6.019 30 1 GKEF N#CC(CCN1CCC(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 95560931 VEFWRMMQEHDNJT-UHFFFAOYSA-N 380.535 5.766 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c2ccccc12 103520677 UUHBNEQDVLABRP-XXBRTLJISA-N 378.472 5.175 30 1 GKEF Cc1ccnc(/N=C/[C@H](C#N)c2nc(-c3cccc(Br)c3)cs2)c1 169691871 WJCYMWKSWGSRMO-KHAGQWAKSA-N 397.301 5.286 30 1 GKEF N#CCc1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621342 BHMGOJPRWUXENK-UHFFFAOYSA-N 385.652 5.193 30 1 GKEF COc1ccc(C2=CN(Cc3ccccc3)[C@@H](c3ccc(OC)cc3)CC2=O)cc1 199717052 WKMCTHCASHDONB-RUZDIDTESA-N 399.490 5.261 30 3 GKEF N#CCC(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 26738408 ZQEJCSMUKJIBBY-UHFFFAOYSA-N 382.385 5.348 30 1 GKEF Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1 40876772 YHCILCVEQLWROP-HXUWFJFHSA-N 387.527 5.052 30 1 GKEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1 71296777 IRVBZCHCGRPOGB-OTYYAQKOSA-N 383.491 5.627 30 1 GKEF S=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1 82158300 RJTRVJKAYSHHJU-HYARGMPZSA-N 381.888 5.453 30 1 GKEF CCCCCCC[C@@H](C)CCCCCCCCCCCCCCCC(=O)O 154708950 PORBSAQMJVPOAX-XMMPIXPASA-N 382.673 8.919 30 1 GKEF CCCc1ccc(OCc2ccc(C(=O)c3coc4cc(C#N)ccc34)o2)cc1 587278612 UBSDGJAIBDJDNF-UHFFFAOYSA-N 385.419 5.660 30 1 GKEF CCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353585 LJCDZXPOHZOLAD-NOZRDPDXSA-N 398.518 6.790 30 1 GKEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1-c1ccc(Cl)cc1 587645287 ODFRDJUQPSOFQB-UHFFFAOYSA-N 390.830 5.676 30 1 GKEF COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O 2356461703 QJUIMMSGBIDDCA-UHFFFAOYSA-N 392.539 6.315 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356619636 NMNGXZAVNGFGJR-BQAUHMMXSA-N 382.632 7.229 30 1 GKEF CCCCCC(=O)C=CC=CCCCCCCCC(=O)NCc1ccccc1 2356668782 BJLMUUKAICQBIY-UHFFFAOYSA-N 383.576 6.295 30 1 GKEF CC(=NCCCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@@H]2[C@H]1C2(C)C 2356862323 UZGWQRKIFMTBDR-AJAKECSLSA-N 384.564 5.664 30 1 GKEF CCOc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(N)c1C#N 33528507 NPIPSHJUDQEVGC-UHFFFAOYSA-N 394.272 5.031 30 1 GKEF CCCCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1 42964930 POCFAVOSYATIIE-UHFFFAOYSA-N 392.716 7.131 30 1 GKEF CC(C)[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 43073467 DPGZQBXBTVGXHI-GQVCLBOESA-N 398.550 6.307 30 1 GKEF CCCCCCCCNC(=O)Oc1cccc(OC(=O)Cc2ccccc2)c1 43490684 LDXUYOZCWQINJX-UHFFFAOYSA-N 383.488 5.284 30 1 GKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3OC)ccc21 44086967 QWRAMBLAWQMUCT-UHFFFAOYSA-N 392.543 5.705 30 1 GKEF CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 49757494 LFWYEOAFEYYRNZ-LKUDQCMESA-N 396.531 6.789 30 1 GKEF in-vivo O/N=C(\NCc1ccccc1)c1cccnc1Oc1cc(Cl)ccc1Cl 72183947 PGTPKEUTBDDYDZ-UHFFFAOYSA-N 388.254 5.106 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCC[C@@H]1O 95605253 UGVLIGFYDSZLHC-SJORKVTESA-N 376.570 5.145 30 1 GKEF COc1c(C)cc(-c2csc(NC(=O)CCCCCCS)n2)cc1C 169350156 HJASXJGHKBMFAX-UHFFFAOYSA-N 378.563 5.254 30 1 GKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503855 IYBAZDGHBRBELL-ZEQKJWHPSA-N 385.507 5.767 30 1 GKEF N#CC1(c2ccccc2F)CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587505641 POCPHYDKNOWSAD-UHFFFAOYSA-N 389.470 5.444 30 1 GKEF CCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813084 MVESGHDNGTWVLU-IIBYNOLFSA-N 398.404 6.868 30 1 GKEF CCCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817287 BGSHAMAGIBSLDO-APWZRJJASA-N 398.404 7.084 30 1 GKEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)O 2356485445 HBSLTDLYTBXQDQ-HXUWFJFHSA-N 376.537 5.840 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356619639 NMNGXZAVNGFGJR-WWLMFWJOSA-N 382.632 7.229 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 2356726669 QYRLBLXWMJYVLY-DWUHPFPZSA-N 396.659 7.619 30 1 GKEF CCCCCCCCCCCCCCCC(=O)Nc1ccc2ccccc2c1 44201950 GWPFRTOGDDGDEA-UHFFFAOYSA-N 381.604 8.260 30 1 GKEF Cc1ccccc1NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl 72107832 AXZSOFWKIWOREQ-UFFVCSGVSA-N 389.311 5.171 30 1 GKEF Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 96254676 PXFVRPTWJZSZFV-UHFFFAOYSA-N 382.500 5.481 30 1 GKEF CCCCCC/C=C\CCCCCC/C=C\CCCCCCCCCCC 169622581 ABRCEHVRPPCVQQ-PAKHOBSHSA-N 376.713 10.331 30 1 GKEF CC(C)=CCC[C@@]1(C(=O)O)[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@H]1CC[C@@H]2C=O 238784583 HGOFRFROKBOJJV-IZXKFPOBSA-N 386.576 6.502 30 1 GKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1-c1ccc(Cl)cc1 587629210 YQCHRLYBBHKPEZ-UHFFFAOYSA-N 398.268 6.560 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)cc(NC(=O)OC(C)(C)C)cc1C 587901311 YZLNEDIIVMCTKZ-UHFFFAOYSA-N 385.891 5.712 30 1 GKEF CCN(CCC#N)c1ccc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(C)c1 962662879 CWQZBGUDLBTGCH-MHZLTWQESA-N 395.550 5.637 30 1 GKEF C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356370492 AQHMFJMIFAKMIV-NVQMOKCNSA-N 398.631 5.749 30 1 GKEF C=C1[C@H](COC(=O)C=Cc2ccc(O)c(OC)c2)C[C@@]2(C)CCCC(C)(C)[C@]12C 2356741692 KWIBQPCBODTZDX-OWAUWMPXSA-N 398.543 5.756 30 1 GKEF CCCCCC/C=C\C[C@H](CC)CCC[C@H](CCc1ccccc1)CC(=O)O 85506024 APKIEHGOXFERQX-QGDVKKCGSA-N 386.620 7.823 30 1 GKEF biogenic,in-vitro Cc1nn(-c2ccccc2)c(-c2ccccc2)c1/C=C/C(=O)c1cccc(N)c1 103216483 YZNYGLWKGUQPCK-FOCLMDBBSA-N 379.463 5.326 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 156053325 RZTPFCBHJVAQDC-QFIPXVFZSA-N 394.596 6.353 30 1 GKEF Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F 253920480 CYIHXXOJHFTTAS-UHFFFAOYSA-N 377.219 5.864 30 1 GKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc3c(c2[nH]1)CCCC3 586911233 WUIGWBCJZIRWSE-QHCPKHFHSA-N 380.532 5.091 30 1 GKEF C=C(C)[C@@H]1CC[C@H](C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587367735 UFJGZHJKPIHPQS-LPHOPBHVSA-N 383.491 7.214 30 1 GKEF C=C(Cl)COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587497924 NBVGUJWMVLBPON-HSZRJFAPSA-N 382.887 5.577 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2ccccc2c1 1857591883 ATYSXACJQNXFFM-INIZCTEOSA-N 386.886 5.729 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@H](OC(=O)C=C(C)C)C[C@]12C 2356582629 QNNSDMYNEREBIR-KJOYFNOOSA-N 388.592 5.990 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](O)CC=C(C)CCOC(C)=O 2356610633 RFJLJZSZPKLRHG-XMMPIXPASA-N 382.629 7.118 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356735844 UVAVWWCPGAHKIW-CHRKGONUSA-N 394.643 7.539 30 1 GKEF C=C1CC[C@H](OC(=O)[C@H](C)CC)C(C)(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356766504 LMGHQPYTFDSRQI-VMRPVKRXSA-N 398.499 5.122 30 1 GKEF C=CC/N=C(\SCC)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 6952243 MLOFKJHENGMGQB-FCQUAONHSA-N 384.545 5.001 30 1 GKEF C#CCOc1cc([C@H](C)[C@@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 59688012 PGNHULSFKPCZEQ-RBUKOAKNSA-N 391.555 6.708 30 1 GKEF CCCCCCCCCCCCCCCCc1nc(N(C)C)nc(OC)c1O 96921437 RPECBVXEYMRALH-UHFFFAOYSA-N 393.616 6.281 30 1 GKEF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587068453 ATDVWQUUFPSMQC-SNVBAGLBSA-N 391.780 5.483 30 1 GKEF N#Cc1c(-c2ccccc2I)[nH]c2cc(Cl)c(F)cc12 587629958 AWBAUFNNOBZSRY-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c(Cl)ccnc12 963196560 XHMCAWJKXSJWJC-ZCYQVOJMSA-N 399.925 5.438 30 1 GKEF CCC[C@]1(c2cc(N)ccc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208422 TUMVCHITFPEHHF-KAYWLYCHSA-N 395.550 5.744 30 1 GKEF C=C1CC[C@@H]2[C@@H]1C[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@@H]1C[C@@H]1O[C@@]12C 2356546736 QVLTWIROFBPPRX-CSRZYOCQSA-N 386.576 6.000 30 1 GKEF C/C(=N\N=C(/S)Nc1c(N)c2ccccc2c2ccccc12)c1ccccn1 29214295 YNJYAXNMAAVDKE-VULFUBBASA-N 385.496 5.092 30 1 GKEF COc1cccc(/C=C/C(=O)c2sc(Nc3ccc(Cl)cc3)nc2C)c1 64504092 LBUCNRMZOFDVRN-IZZDOVSWSA-N 384.888 5.753 30 1 GKEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CC[C@H]2CCCC[C@@H]2C1 72184621 LKPWXCTWJLFTIX-RLPKDVNMSA-N 385.895 5.175 30 1 GKEF C=CCc1cc(C)ccc1/C=C/C=C/C(C)=C\Cc1oc(=O)c(C)c(O)c1C 83924271 AJMZNTNWNUXQMW-XANAKAKJSA-N 376.496 5.758 30 1 GKEF in-vitro CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@@]21C 95912427 RJVOBQMTKIIZFL-ZPHLVRFYSA-N 394.643 7.395 30 1 GKEF CCCCCCCCCCCCCCC[C@H](O)C/C=C(\C)CCOC(C)=O 238779454 RFJLJZSZPKLRHG-HCYCUYITSA-N 382.629 7.118 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCC 587480880 PVTZFPBJMKGWIZ-OAQYLSRUSA-N 396.483 5.187 30 1 GKEF C#CCOc1ccc(-c2nc3cc(Br)c(OCC(C)C)cc3[nH]2)cc1 587564972 ZTQCVWUJBCXCIB-UHFFFAOYSA-N 399.288 5.039 30 1 GKEF COCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626878 XYUKNRLIDLQNBZ-UHFFFAOYSA-N 391.286 6.158 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(Br)c2ccccc2n1 587900425 PFNGMLLZLBRJHJ-UHFFFAOYSA-N 386.676 5.254 30 1 GKEF N#Cc1cc2sc3cc(N4CCCCC4)ccc3c2n2c1nc1ccccc12 1772653038 VDAFUKHINWOSFA-UHFFFAOYSA-N 382.492 5.717 30 1 GKEF CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@H](N)CO 1857536488 RHRCZYNLIQGTSZ-JOCHJYFZSA-N 384.649 5.416 30 1 GKEF N#CC(C#N)[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12 1857573570 LBGMMOKHVHFGES-QFIPXVFZSA-N 381.866 6.284 30 1 GKEF CC1(C)CC(=O)C=C(c2ccc(-c3cccc4c3sc3ccccc34)cc2)C1=O 61921071 OERALGRGUJFDBW-UHFFFAOYSA-N 396.511 6.673 30 3 GKEF O/N=C1C(=C/c2ccc(Cl)cc2)/CCC[C@@H]/1[C@@H](NO)c1ccc(Cl)cc1 16953558 UBTZIGTZUQCBSM-TYOBYLEHSA-N 391.298 5.727 30 1 GKEF O=C(/C=C/c1ccc(OCCCCCN2CCCCC2)cc1)c1ccccc1 40918689 FNLLUNHJTBNOTB-SAPNQHFASA-N 377.528 5.618 30 1 GKEF C[C@H]1CC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1 84653548 DLDIORZBRCNZFX-LNLNWCRDSA-N 397.285 5.003 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]1CC(=O)C(C)=C[C@H]1O 139702537 ZYXVLDARKUDRLP-TWXQUNJUSA-N 398.631 7.418 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(OCc2ccccc2)c1 587902553 YQAFJPCUZSDLBL-UHFFFAOYSA-N 378.855 5.336 30 1 GKEF C[C@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857559827 UZQLPUCVJYDRKC-JFAIYWTASA-N 388.551 5.866 30 1 GKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356802021 QZDFWWJJVPACDE-GYKMGIIDSA-N 380.616 7.293 30 1 GKEF CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O 13580672 OGCZNWZGLDLKML-UHFFFAOYSA-N 387.401 5.284 30 1 GKEF CCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(OC)c(OC)c2)cc1 64559344 KPILDJGJLFENRD-FGZHOGPDSA-N 395.543 6.073 30 1 GKEF N#Cc1ccccc1-c1cccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1 95578277 XPHZEKIXYBLCLZ-UHFFFAOYSA-N 399.881 5.332 30 1 GKEF N#Cc1cc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2cc1C#N 587071194 KPJAGRNRBWVRKF-UHFFFAOYSA-N 390.233 5.342 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(CCc4ccccc4)c3C)c(C#N)c2c1 587642898 PTNTUSOACCAYLZ-GOSISDBHSA-N 395.550 6.881 30 1 GKEF C=C(C)COc1cc([C@H]2NCCc3cc(-c4ccccc4)ccc32)ccc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c1ccc(O)cc1)NC(C)=O 2356796262 NAOUJBXEYKZIHI-RPWUZVMVSA-N 389.580 5.277 30 1 GKEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1 13525646 BWSKELGOZUEVLA-XMMPIXPASA-N 383.495 5.185 30 1 GKEF CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1 27331453 GFAFSCXGLIXHFV-QJAFFKISSA-N 392.587 5.649 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 36079857 AZZJGTYCBVZOKN-XMMPIXPASA-N 384.669 6.433 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCCCCCC(=O)O)c2ccccc2)=C(C)C1=O 43799282 OOTATDSSYCASTK-OAQYLSRUSA-N 396.527 5.780 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)N(C)Cc3ccco3)cn2)cc(C(C)C)c1 72102931 YUZYDMBLOCQGGG-GYHWCHFESA-N 379.460 5.167 30 1 GKEF Cc1cc(Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)ccc1Cl 82157924 CVSGOVMRCULDMF-OEAKJJBVSA-N 395.915 5.761 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc3ccccc23)N1 587728162 ADIHPLPFALHIPS-ASSNKEHSSA-N 395.275 5.043 30 1 GKEF N#C[C@H](Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12)c1ccccc1 653905774 WCPSRHOHMLDMHJ-AWEZNQCLSA-N 378.646 5.100 30 1 GKEF CCCCCCCCOc1ccc(-c2nc(C)c(-c3cc[nH]c(=N)n3)s2)cc1 1857638335 QAYQOKDUVKYDEZ-UHFFFAOYSA-N 396.560 5.727 30 1 GKEF CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1CC(=O)CC[C@]21C 2356398681 ZDRZYSABUKSQCN-LGHCQICFSA-N 396.527 5.211 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 2356711516 BEEJEAMNZMMOAD-GOTSBHOMSA-N 382.629 6.952 30 1 GKEF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(C#N)cc3)C[C@@H]12 6003573 NRMJRWMAKLFLKZ-RLGSIZSXSA-N 397.518 5.686 30 1 GKEF N#Cc1ccc2[nH]c(-c3ccc4nc(-c5cccc6ccccc56)[nH]c4c3)nc2c1 13652026 XSEINBNNPFKLJV-UHFFFAOYSA-N 385.430 5.798 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C(Sc2ccccc2CC)=C(O)O1 28472596 OSPUKRQVTIZOFU-XMMPIXPASA-N 396.552 6.229 30 1 GKEF Cc1cc(C)c(C2=C(C(=O)/C=C/c3ccccc3)C3(CCCC3)OC2=O)c(C)c1 103183875 AUTYGGAJZFUHIK-VAWYXSNFSA-N 386.491 5.518 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/c3ccccc3OC)c(O)c(OC)c2)cc1 103213000 BTJXPZQATVHFML-NSXTUZQOSA-N 391.427 5.584 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC/C2=N\O 118930137 VREWEALEZAJOQR-NDOVJNCESA-N 387.564 5.691 30 1 GKEF CCCCC#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587604760 YAUTYXMERNUSNK-ZEQKJWHPSA-N 398.458 5.637 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccccc1F 587626205 QSGNQRMXBOYAPD-UHFFFAOYSA-N 375.287 6.244 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(C)c(C)c4)c3C)c(C#N)c2c1 587643840 XQRUCCYAIXPNGW-INIZCTEOSA-N 395.550 7.244 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N=[N+]=[N-])c2)N1 587743345 DIEFNDRCTONNBH-BMLIUANNSA-N 375.245 5.328 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N=[N+]=[N-])c2)N1 587743347 DIEFNDRCTONNBH-DYZYQPBXSA-N 375.245 5.328 30 1 GKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 13644521 BFZGOTURPZHLCU-GIDUJCDVSA-N 376.843 5.880 30 1 GKEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(C)c(C)c1 29489463 DUZCCUMUHIYZNO-IBGZPJMESA-N 396.585 5.226 30 1 GKEF CCCCCCCCN1CCc2c(c3cc(Br)ccc3n2C)C1 71332340 SOEVEYPBDDOPNL-UHFFFAOYSA-N 377.370 5.659 30 1 GKEF COc1ccc(/C(=N\c2ccc(Br)cc2)Nc2ccccc2)cc1 96914205 UOBBDTRHDBRSFV-UHFFFAOYSA-N 381.273 5.648 30 1 GKEF CCCCCCCCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC 195757551 BTRAXSNMQOEDFV-XCOIWJNUSA-N 392.668 8.704 30 1 GKEF CCCCCCCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12 587278193 DZOUTURSUJOAHX-UHFFFAOYSA-N 381.560 7.968 30 1 GKEF CCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587406161 QAEVVCYEGALJNN-CPJSRVTESA-N 385.592 7.002 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(C=O)cc2)cc1 587905837 KHLWOZLVIPIBJL-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@@]12C 2356432761 LQEYGBHACPWUTB-DUYGAUDOSA-N 397.603 5.203 30 1 GKEF CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@@H]6CC#CC[C@@]35CCC[C@H]4C[C@@H](C)[C@@]25CC1 2356768054 JOEZJAIALYZALF-ROEONULRSA-N 375.600 5.951 30 1 GKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccsc3)c2c1 13859731 SEXLCDMYPALMKQ-UHFFFAOYSA-N 376.484 6.873 30 1 GKEF Cc1csc(/N=C(\Nc2cc(C)nc3ccccc23)NC2CCCCC2)n1 26153500 XVALUKKBZIHILV-UHFFFAOYSA-N 379.533 5.330 30 1 GKEF COCCOc1ccc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2c1 29123983 YLCRSZCRMIQCBE-UHFFFAOYSA-N 388.254 5.182 30 1 GKEF CCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O 299858729 GSQMCXVBYAMKGF-UHFFFAOYSA-N 378.553 6.050 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4c(C(=O)O)cccc4c3C#N)c2C)cc1C 587638602 SQJPTLNJLDQJPK-UHFFFAOYSA-N 383.451 5.429 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)c([C@H](C)O)s2)cc1 587921027 SLEUBTGZMOKLCW-AWEZNQCLSA-N 383.900 5.234 30 1 GKEF CCCCCCCCCC[C@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636823 NKQUBLPUGNVMPE-YADARESESA-N 375.597 6.326 30 1 GKEF Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)C1=C(O)CCCC1=O 1857594236 KUXWVJGKAHRUGB-UHFFFAOYSA-N 388.822 5.114 30 1 GKEF CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C#N)s1 1857764107 AKJMBHWUXYVIAA-UHFFFAOYSA-N 392.484 5.749 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2(CCC1CCCC1)[C@H](N)C=O 2356471424 WUXSKPQNLRGYCH-HRJAVNCJSA-N 397.647 6.288 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356538683 NADSFPYUTGUROD-GUFQPGLZSA-N 382.632 7.373 30 1 GKEF CC1(C)CC(O)=C(C(=S)Nc2ccccc2)/C(=N/CCc2ccccc2)C1 18250763 HBQWOZWNMYXFEP-LYBHJNIJSA-N 378.541 5.742 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1OC[C@@H](COP(=O)(O)O)O1 43504555 HZLLLZOHIKQBHB-OALUTQOASA-N 394.489 5.319 30 1 GKEF C=CCN(C(=O)c1ccccc1Cl)c1nc(-c2ccc(OC)cc2)cs1 64672395 OFHNMJBNLCHCPC-UHFFFAOYSA-N 384.888 5.305 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1 72184765 BRFKKVGYOTXXMF-IEBWSBKVSA-N 395.547 5.739 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12 85763307 LAZCSNKWIGCJET-IQOKHDRSSA-N 380.484 5.150 30 1 GKEF biogenic CC(C)c1nc(SCc2ccc(-c3ccccc3C#N)cc2)c2ccccc2n1 95603858 PMFZGFZEBDYMHD-UHFFFAOYSA-N 395.531 6.584 30 1 GKEF C=CCCCCCCCCC(=O)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 98083156 TZOFTECXUORCJL-FQEVSTJZSA-N 379.953 5.747 30 1 GKEF N#Cc1cc(F)ccc1-c1nc2c(C(F)(F)F)cc(Br)cc2[nH]1 587158359 WXBMYUXJXALBQA-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccccc2)n1 587516439 SUARNUOTNJCROV-HSZRJFAPSA-N 397.478 5.049 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc1Br 587900744 QTZZIAHGJPNGER-UHFFFAOYSA-N 377.709 5.808 30 1 GKEF COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1 653836217 KCHMBCCSUNDHLI-SDNWHVSQSA-N 381.435 5.278 30 1 GKEF CCCCCCCCCN(CCCCCCCCC)C(=O)[C@@H](N)CCCCN 1857537832 FNMVBHAVZJAVQR-QHCPKHFHSA-N 397.692 5.773 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356447307 ZRFXVBIFXLTLSA-UFWYSDLUSA-N 396.659 7.763 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)O)COC(=O)C(C)C 2356606884 HUECDSPUQRRQQA-REHUZNOOSA-N 390.564 5.776 30 1 GKEF O=C1C=C(c2ccccc2Oc2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)C1 36389340 NTVNKPJCQQEFOW-GOSISDBHSA-N 384.431 5.738 30 3 GKEF C=C[C@@H](C1=C(O)O[C@]2(CCCC[C@@H]2Cc2ccccc2)CC1=O)c1ccccc1 5853186 WBTMVOXRKDLCAL-XLGIIRLISA-N 388.507 5.887 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@@H]2c1cccc(Cl)c1 40895357 IODHTURSSHBCEW-QFIPXVFZSA-N 387.910 6.694 30 1 GKEF CC(C)CCC[C@@]1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 95588250 OHDPOWJPKIESSU-ZQDAFOGCSA-N 394.511 5.904 30 1 GKEF CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 102943263 SKSSZZCUVRWMLJ-XCWMXTEQSA-N 377.328 5.822 30 1 GKEF CCCCCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC 103197654 XNQMQSPTPIXTPH-DQRAZIAOSA-N 380.598 5.565 30 1 GKEF C=CCc1cccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12 587117545 UFYSZULCTBPEMU-UHFFFAOYSA-N 394.828 5.280 30 1 GKEF C=CCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587273230 JFZSKTDPWHNWBE-UHFFFAOYSA-N 394.309 5.572 30 1 GKEF CCCCCCC[C@@]1(c2ccc(N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433831 XHHUZVVNLPZCGU-YKSBVNFPSA-N 379.500 5.281 30 1 GKEF N#Cc1c(Cl)c(Cl)c(OC(=O)Cc2ccccc2)c(Cl)c1Cl 33855485 ZPGFOWJHGJGONR-UHFFFAOYSA-N 375.038 5.320 30 1 GKEF N#CCc1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1 45194832 FQBMMFPKCNSWJF-UHFFFAOYSA-N 393.450 5.822 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)cc1 169335181 CUBVYKDZDOGLCF-AETZCSFFSA-N 390.523 6.663 30 1 GKEF N#CCCCC/C=C/C/C=C/CCCCCCCCCCc1ccc(C=O)[nH]1 209593113 ZAQUCOXNPKIVGV-ZJWDPYATSA-N 382.592 7.467 30 1 GKEF C=CCc1cccc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@H]43)[nH]c12 587275320 BWLGWQZRUIIYGA-GSHUGGBRSA-N 386.455 5.335 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(OC(F)F)c1 587915841 XKWVKRARHMHDEQ-UHFFFAOYSA-N 387.607 5.112 30 1 GKEF CC1=CC[C@]2(C)C(=O)C3=C([C@H](C)CO3)[C@H]2CC=C(C)[C@@H](O)CCC(C)=CCC1 2356600177 CJJJHTLMMJCBIR-HSGJQSDISA-N 384.560 5.666 30 1 GKEF COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 27986345 QCRZZMHOMKWYLQ-MDWZMJQESA-N 376.496 5.718 30 1 GKEF COc1cc2cc(/C=C3\Cc4c(C)cccc4C3=O)c(Cl)nc2cc1OC 58538427 YTRVNBPMMSWTBC-RIYZIHGNSA-N 379.843 5.036 30 1 GKEF CC(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)C(C)C)c(C(=O)O)s1 253996210 WBMKPKBOOXKYSQ-WKILWMFISA-N 375.534 5.022 30 1 GKEF CCCCCCCCCCC[C@@]1(CCCC)NCCc2c(C(=O)O)cccc21 963121665 KSSAATLTJNRGJH-RUZDIDTESA-N 387.608 6.837 30 1 GKEF C[C@]1([C@@H]2C[C@H](N)c3ccccc32)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963201027 FRRFMXNJGLOMDW-HVWQDESWSA-N 393.534 5.212 30 1 GKEF CC(C)=CCC(=O)C(C)=CCCC(C)=CC[C@@]1(O)Oc2cccc(C)c2C1=O 2356436956 BBXOXVQFXHWUGG-XMMPIXPASA-N 382.500 5.247 30 1 GKEF CC(C)C(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356490063 VMXMLOFNEQBYHM-CNXJXGGASA-N 398.631 6.344 30 1 GKEF CCCCCCCC[C@H](CCCCC)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356579976 MEPYMUNDWAEUSB-VXKWHMMOSA-N 389.604 6.371 30 1 GKEF N#Cc1ccc(-c2nc3ccc(Cl)cn3c2Cc2cccc(Cl)c2)cc1 72137738 BXUYOPIOZKOQMQ-UHFFFAOYSA-N 378.262 5.771 30 3 GKEF C=CCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 203466356 YDWJUZFDWDFJEH-UHFFFAOYSA-N 376.544 5.083 30 3 GKEF CCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1C 13470107 RGXATDXOZOLMMY-UHFFFAOYSA-N 397.862 5.228 30 1 GKEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1CO 40918607 IDZSBARYKPRHAX-BXWWMEFGSA-N 386.576 5.436 30 1 GKEF O=C(O)c1ccccc1NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 68582161 VFFHZMCCQNMEPE-UHFFFAOYSA-N 385.250 5.556 30 1 GKEF biogenic CC(C)c1ccc(N/C(=N\O)c2ccc(Oc3cccc4ccccc34)nc2)cc1 72101152 XEMSGPUAEUTYDY-UHFFFAOYSA-N 397.478 6.398 30 1 GKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(F)cc2)cc1 95597459 HSJKHZNCAXJVPX-CCEZHUSRSA-N 383.422 5.946 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC 139660355 GCUWCSFDYYIQEY-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF Oc1c(C=Nc2ccc(Oc3ccccc3)cc2)cnn1-c1cccc(Cl)n1 299872365 BCHXPHPQGIXMAG-UHFFFAOYSA-N 390.830 5.169 30 1 GKEF aggregator N#Cc1ccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2c1 587082541 RHSUTWVLMYXMIT-UHFFFAOYSA-N 396.837 5.676 30 1 GKEF C=C(C)COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789807 DNGCRLJSKCMSEZ-ZUOKHONESA-N 390.296 5.167 30 1 GKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 1772621599 CUOMHCIEOJDYRM-ZGXGKRHTSA-N 383.620 6.009 30 1 GKEF CC(C)N(CCc1ccc(/C(=N\c2ccccc2)Nc2ccccc2)cc1)C(C)C 5314826 VVHQCVHRIGVITL-UHFFFAOYSA-N 399.582 6.538 30 1 GKEF C=C(C)[C@@H](C)c1c(O)cc(O)c2cc(-c3cc(O)cc4c3CCC(C)(C)O4)oc12 13373288 OPEZYVZETDJAMN-CYBMUJFWSA-N 394.467 6.000 30 1 GKEF biogenic C=CCc1c(C(=O)c2c(C)cc(C)cc2C)nc(C)nc1N(CCC)CC1CC1 28363454 XFQMHSYCAIGSGN-UHFFFAOYSA-N 391.559 5.296 30 1 GKEF CSc1ccc(Oc2cc(/C(=N/O)NCc3cc(C)cc(C)c3)ccn2)cc1 72103463 KWUYJMLGKRFVMT-UHFFFAOYSA-N 393.512 5.138 30 1 GKEF CC1=C2C[C@]34CC[C@H]5CCCC[C@]3(CC#CC[C@]36C=C[C@H]4N4C[C@]43CCC6)[C@@]25CC1 85548182 OJASILCZCPAUQJ-VJCXYBBTSA-N 399.622 6.404 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CC 136814242 NAGZGURRYTWJLN-SXOMAYOGSA-N 380.745 10.491 30 1 GKEF O=C(O)c1ccc(OCCCCCCCCCCCCCCCCS)cc1 169344817 YIKXHQODUQZLSC-UHFFFAOYSA-N 394.621 7.155 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCCCCOCC 230845759 XMDFSLQTBHCGMX-UHFFFAOYSA-N 396.744 10.015 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc(F)c(Br)cc3Cl)coc2c1 587278345 PBAGXEJFSVFTDQ-UHFFFAOYSA-N 378.584 5.090 30 1 GKEF CCCCCCC[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354520 NQTMJCRCANRVNJ-VWNXMTODSA-N 384.491 6.400 30 1 GKEF C=C(C)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587793247 NAVXKCGXXSKJHI-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF C=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(C)=O 653721909 DZCREQXFZKRRSM-QCIOSCQESA-N 392.580 5.698 30 1 GKEF CC(C)C=C[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356389956 LVAWHQSFUBLRSU-UGFNJNLGSA-N 382.588 5.874 30 1 GKEF CCCCCCCCCCCC(=O)NC(=Cc1ccc(O)c(C)c1)C(=O)O 2356865180 WJODOJHXITXKOU-UHFFFAOYSA-N 375.509 5.163 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C)c1C 28822629 QBZXEGBVGMIQEY-JZJYNLBNSA-N 378.632 5.938 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)Nc1c(C)cccc1C 36349659 HHTHVKGVKWQMDK-QXMHVHEDSA-N 385.636 8.279 30 1 GKEF CCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2ncccc12 43649162 PNVCABWMSAVFRJ-GOSISDBHSA-N 387.568 5.522 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccccc32)cc1 49745670 CSUOCBNBRQYVEW-UHFFFAOYSA-N 378.516 5.587 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)CCC 86040185 IYLKIYDSYKTDKK-RUZDIDTESA-N 382.673 8.148 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1 95596084 BVWHWTLYPYFPSJ-UHFFFAOYSA-O 389.648 7.303 30 1 GKEF C=C[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)CC(=O)c1ccc(OC)cc1O 138603154 BIBLPNWIFFORAU-AVQBUJNVSA-N 384.516 5.818 30 1 GKEF CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(C1)C(=O)C[C@@H]23 238731169 CTIJTPTTYGXFDU-ITEUZIIESA-N 388.551 6.027 30 1 GKEF C=CCc1c(O)ccc2c1-c1nc3c(C)ccc4c3c(c1C2)-c1ccccc1C4=O 587100538 CLALZUPCNGJCKQ-UHFFFAOYSA-N 389.454 5.760 30 1 GKEF C=C(C)[C@H]1CC[C@H](C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587367736 UFJGZHJKPIHPQS-QFBILLFUSA-N 383.491 7.214 30 1 GKEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626886 YDLHAGCQQKOZLE-UHFFFAOYSA-N 398.262 5.473 30 1 GKEF N#CC[C@]1(c2cc(F)ccc2Cl)NCCc2cccc(-c3ccccc3)c21 962662938 GLIJSSHRIPRQSU-HSZRJFAPSA-N 376.862 5.449 30 1 GKEF CC1=C2C[C@@]34[C@@H]5CCC6=C[C@@]7(CC#CC[C@]3(C)[C@@]2(CC1)[C@H](C)C5)CCC[C@@]71C[N@@]1[C@H]64 2356353443 OHYJWVMFJWDHGM-DQBQTXOQSA-N 399.622 6.260 30 1 GKEF N#CCCCCCCC=CCCCCCCCCCCCc1ccc(C=O)[nH]1 2356430819 RPQFXXPBINOIPJ-UHFFFAOYSA-N 384.608 7.691 30 1 GKEF Cc1cc(Sc2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])c(Cl)cc1Cl 40866878 JNZYPJCWQCQSBU-UHFFFAOYSA-N 384.200 5.141 30 1 GKEF C=CCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 58591335 JOOSDMFXDYLQBI-PESMWXFUSA-N 384.560 5.341 30 1 GKEF CSc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)cc1 169721915 CIUNNRORUROBEK-CDXJDZJCSA-N 388.492 5.040 30 1 GKEF N#CCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340778 VWWUFDDTYWDIQT-UPVQGACJSA-N 387.410 5.089 30 1 GKEF CCCCCCCCc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404301 DLEGXOKIYATQTL-RUZDIDTESA-N 379.544 6.361 30 1 GKEF C=C1C[C@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 2356682157 GIVMAFRVDUFMPC-WQIZGLGHSA-N 386.620 6.276 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 13736386 GOFPYVGJAASCMJ-ZOIKUAMBSA-N 376.540 5.556 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](Cc1ccccc1)CC1=CC(=O)CC[C@@]13C 13742310 HMEDDHFFBWFEGG-XGPYINPKSA-N 378.556 5.348 30 1 GKEF CCCCCCCCCCCCCC[C@H](C)Nc1ccc(C(=O)OCC)cc1 43706458 QUUSKOLHAXZSPX-QFIPXVFZSA-N 389.624 7.755 30 1 GKEF O=C(NCC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66076552 GIVBZRFPFQIIBD-UHFFFAOYSA-N 394.518 5.208 30 1 GKEF Oc1ccc(Cl)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 72179499 AMACVSLRIMDPHZ-LPYMAVHISA-N 381.888 5.605 30 1 GKEF CN1CCC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1 95587311 ZNUATCDAUKQONG-BYWZACNXSA-N 393.314 5.017 30 1 GKEF CC(C)=CCc1cc(/C=C\C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 143923724 CBGDCCSHOGQUSW-JYRVWZFOSA-N 392.495 5.717 30 1 GKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2O)c1O 145720017 MLRYCHSAJGGCTE-BPOBUFBUSA-N 392.495 5.791 30 1 GKEF COc1c(C)ccc2c1[C@@]1(C)C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C(=O)C=C2C 299866120 OKOLDSPUDBSRIB-NWSKQOTLSA-N 396.571 5.461 30 1 GKEF CCCCCCCCCCOC(=O)c1cc(N)c(NC2CCCCC2)cc1F 473154548 IKAYLBHOUPWOPI-UHFFFAOYSA-N 392.559 6.450 30 1 GKEF CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(=O)O)c1 584905774 VWFBKLSSSBBNHA-UHFFFAOYSA-N 388.529 6.122 30 1 GKEF in-vitro N#Cc1c(-c2cc(F)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625333 BFEKGOCXBKQUCI-UHFFFAOYSA-N 390.233 6.022 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2cccnc12 1857553808 SJZQQVQLJJLQNQ-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C=C(C)C(=O)OC 2356690864 NVAUZWKGQXWJPU-RPWUZVMVSA-N 394.684 8.639 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(O)C=C[C@H](O)[C@H]1C(=O)OC 43531606 SOLXJOFQECGRPS-FUDKSRODSA-N 382.585 5.309 30 1 GKEF biogenic O=c1oc(-c2ccccc2)c(C#Cc2ccccc2)c2sc3c(c12)CCCCC3 84713507 XGSLKIYHGQECCE-UHFFFAOYSA-N 396.511 6.190 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(F)ccc3-n3cnc4ccccc43)nc2c1 587158290 BSTYDGBEXQYQJF-UHFFFAOYSA-N 387.805 5.233 30 1 GKEF CSc1sc(C#N)c2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)CC(C)(C)C2 587411266 CIBHXUCSOAWNSM-NRFANRHFSA-N 398.553 5.065 30 1 GKEF N#Cc1cccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)c1 587513070 AMQBFTFJCWRWNC-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NC5CCCCC5)CCC[C@@]4(C)C2=CC[C@H]1C3 1772603120 JPPHYTIPNSKBRZ-PGCYJSDXSA-N 381.604 6.325 30 1 GKEF C=C1C=Cc2ccc(OC[C@@H]3C(=C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)cc2O1 2356331697 NHNUDJNKOKXFRV-HBAHCVPVSA-N 380.528 5.754 30 1 GKEF N#Cc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1C(F)(F)F 26656350 FIKZIHBPPIQDQK-GOSISDBHSA-N 386.373 5.118 30 1 GKEF C=CCn1nc(N(CCC)C(C2CC2)C2CC2)nc1-c1c(C)cc(C)cc1C 26846140 GAPSVQGSHVCWAI-UHFFFAOYSA-N 378.564 5.461 30 1 GKEF Cn1ccc2cc(Nc3c(C#N)cnc4sc(-c5ccccc5)cc34)ccc21 29046824 GENSFTMPEGOYOE-UHFFFAOYSA-N 380.476 6.070 30 1 GKEF COc1ccc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c1 29320936 QZTODIFDCJATHT-RMKNXTFCSA-N 380.465 5.337 30 1 GKEF COc1cc(C(=O)/C(=C\c2ccccc2)c2ccc(C)cc2)cc(OC)c1OC 64261556 LNPZELWXKXROCE-STZFKDTASA-N 388.463 5.444 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 103522765 CJDGFPVGXQLNMU-AZZGVMCLSA-N 387.907 5.738 30 1 GKEF CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2 169337911 QCURCFTYLWXYJR-UHFFFAOYSA-N 376.605 6.693 30 1 GKEF CCCc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1 587625168 AUQNUJSRXNSYQX-UHFFFAOYSA-N 396.334 6.697 30 1 GKEF Cc1ccc([C@H](C#N)[C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963192206 IWVVQXSFHKVUKM-NXCFDTQHSA-N 377.491 5.466 30 1 GKEF CCCCCCCCC=CCCCCCCCNC(=O)NCc1cccnc1 2356336714 QPVHCPOCTLFHEW-UHFFFAOYSA-N 387.612 6.528 30 1 GKEF C=CCc1ccc(O)c(C2=C[C@]3(CC=C)Oc4ccc(CC=C)cc4[C@@H]3CC2=O)c1 2356648317 WIMJECGEGNBKAO-HOFKKMOUSA-N 398.502 5.697 30 1 GKEF Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1 40876769 YHCILCVEQLWROP-FQEVSTJZSA-N 387.527 5.052 30 1 GKEF CCCCCCCCCCCCCCNC(=O)/C=C1/OC(=O)N2CCC[C@@H]12 43101189 CNDMDRCPEHMVDE-WOOAAIBNSA-N 378.557 5.302 30 1 GKEF CCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 66262015 COLFGKOFPAJXPX-JMTTVTNBSA-N 384.604 6.730 30 1 GKEF CCCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 101319262 ANOBATDKYAONHG-XMMPIXPASA-N 396.552 6.155 30 1 GKEF C=C(C)[C@@H]1CC=C(C)[C@@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962644962 RPPUADHRCGUKCW-NIYJGHKDSA-N 384.567 5.561 30 1 GKEF CCCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 1857656012 IUWUNGNPZSPYTP-SAPNQHFASA-N 394.946 6.946 30 1 GKEF C=C(CC[C@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356407611 GFCBDAAFZPWBSM-NEBILRMLSA-N 398.675 7.555 30 1 GKEF CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2)cc(CC=C(C)C)c1O 2356471906 FDCRFSKDAFDNBL-UHFFFAOYSA-N 376.496 6.011 30 1 GKEF C[C@H](CC=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356583592 YXGLLUUJVRBAML-XXDDTZLGSA-N 384.604 6.220 30 1 GKEF N#Cc1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 1648561 KDJCGHYRLYAELA-UHFFFAOYSA-N 391.352 5.980 30 1 GKEF C[C@H]1CCCC[C@@H]1/N=C(\O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 4660548 IBIWVFBNPXKCBV-YJBOKZPZSA-N 379.460 5.172 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(O)cc1N[C@@H]2c1c(F)cccc1Cl 43122052 ZHMYZPDUSHHVEE-HXUWFJFHSA-N 386.854 5.407 30 1 GKEF CCCCCCCCCCCCSC(=O)CC1CC(=O)N(CC)C(=O)C1 49881572 HKVRLUJOPVZDMF-UHFFFAOYSA-N 383.598 5.342 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O 64625172 HMFPLNNQWZGXAH-OCOZRVBESA-N 394.684 9.229 30 1 GKEF in-vitro CC(=NNC(=S)Nc1cc(Cl)ccc1Cl)c1cc2ccccc2o1 261139950 MXQRXYAAYKKEKR-UHFFFAOYSA-N 378.284 5.450 30 1 GKEF C=CCc1cccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c12 587016518 BQRVZRZSFWHYDS-UHFFFAOYSA-N 383.480 5.129 30 1 GKEF N#Cc1ccc(OCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 587189240 AFGUYLOZKGQJTE-UHFFFAOYSA-N 382.448 5.290 30 1 GKEF CCCCCC/C=C/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820910 RFUNCDAPCFYTRC-BWSFNGMPSA-N 380.345 6.246 30 1 GKEF CCCCCCC[C@@]1(CC(C)C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728211 CVJQDZXESKNSGJ-FPOVZHCZSA-N 383.498 5.934 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 2356603874 NWTCYOAKBSTWBB-GYCJOSAFSA-N 396.483 5.405 30 1 GKEF C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356767858 HRPSGINBXAVYDY-JWAXJRHZSA-N 396.659 7.331 30 1 GKEF Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2C 43023011 GJUAHVLWKLUKCV-QFIPXVFZSA-N 398.909 6.034 30 1 GKEF CC(C)(C)c1ccc(/C=C2\CCC3=CC4(CC[C@@]3(C)C2=O)SCCS4)cc1 71316284 NOBDZLMDWASOAJ-KEWFZMHCSA-N 398.637 6.633 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(Oc2ccc3ccccc3c2)n1 72182819 HPTFHFSWOFWEBQ-JYORJYBGSA-N 375.472 5.344 30 1 GKEF Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(Br)s3)cc2c1 73222868 PHCDZVPVXPRTIT-HWKANZROSA-N 392.705 5.917 30 1 GKEF CCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 102975937 JFQFBPSCFKLPNX-PFRSKWCLSA-N 387.591 6.074 30 1 GKEF Cc1ccc(/C=C/C(=O)c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1 103177114 ACYPFKKAIPDWFE-XNTDXEJSSA-N 381.431 5.741 30 1 GKEF CCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 103288156 RIFVBVNDPQBXJC-HXUWFJFHSA-N 375.434 6.135 30 1 GKEF C=C(C/C=C/[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@@H]3CC[C@]12C)C(C)C 255233750 MGUPDIUDFLRFKN-LVLLLULKSA-N 398.631 6.057 30 1 GKEF CCCCCCC[C@H](O)CCCCCCC/C=C/[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473123002 KDNZYMLSCHEXHG-KKTRPLRCSA-N 394.596 5.858 30 1 GKEF N#Cc1cc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2cc1C(F)(F)F 587050871 RSPBOSDTFSLPOO-UHFFFAOYSA-N 386.764 5.564 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2ccccc2c1 587876830 PLBSLWPVVMEFAY-UHFFFAOYSA-N 382.290 5.051 30 1 GKEF N#CCCCCC[C@]1(c2ccc(C#N)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963103852 LVCSVCHCZUGZOR-ZCYQVOJMSA-N 387.502 5.436 30 1 GKEF C=CCCCCCCCC[C@@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356549266 WSUJLSJWQGZXKI-YPAWHYETSA-N 382.585 5.834 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356620464 TVHXCCXWQYICOI-LVLPDZFQSA-N 390.611 7.379 30 1 GKEF C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@@]24CC[C@@]2(C)C(C(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@@H]13 2356634407 HALJBSNTDPUVQJ-ZSVGMWJZSA-N 395.587 5.312 30 1 GKEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@](C)(/C(O)=N/c2ccccc2)O3)c1 61904301 NEZCTVMDNBKXMB-HSZRJFAPSA-N 387.439 5.338 30 3 GKEF COC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@@H]1C(F)(F)F 13439669 XBKAZNZQGBKVLS-OAHLLOKOSA-N 396.390 5.013 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)cc(F)c2)c(C)c1 72101827 NBSUUTRHALTYAT-UHFFFAOYSA-N 397.425 5.003 30 1 GKEF CCOC(=O)[C@H](CC)Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1 169346529 YZRVKFNLAYGYJD-NSFRLNINSA-N 391.467 5.093 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COC(=O)CC(=O)O 238753353 GBTQZZZCLLAVKN-GYFDDLDESA-N 376.537 5.530 30 1 GKEF C=C1CCC[C@]2(C)CCC(c3cn(CC(=O)Nc4ccccc4)nn3)=CC[C@@]12C 299861935 IWHHKIULDZEPJI-RPWUZVMVSA-N 390.531 5.237 30 1 GKEF CCCc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cc1 587623380 RMNUDYWCFAPTDS-UHFFFAOYSA-N 379.261 5.298 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)ccc1OC 587901508 GDBUHPBOOKTKAJ-UHFFFAOYSA-N 378.855 5.336 30 1 GKEF N#Cc1nc(Cl)cc2nc(CCCCCCCCCCCCC(=O)O)[nH]c12 587956687 KKMXKFRFMISBLE-UHFFFAOYSA-N 390.915 5.401 30 1 GKEF COc1ccc(Br)c(/C=N/c2sc3c(c2C#N)CCCC3)c1 653792874 HGWVLURJTOJCRS-KEBDBYFISA-N 375.291 5.020 30 1 GKEF CCCCCCCCCCCC=CCCCCCCCCCCCCC(=O)O 2356421526 NCYLXHWDHMPCHF-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF C=C1CC[C@@H](O)C(C)(C)[C@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356476536 FVSURVHZCJNSAJ-SIKLNZKXSA-N 396.527 5.560 30 1 GKEF O=C(/C(=C\c1ccc[nH]1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 64503675 FILMOFJTTJXGBX-XDHOZWIPSA-N 388.319 6.479 30 1 GKEF C[C@H]1C=C[C@@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72102012 MGSLILPURXKBLB-VCYIBEIOSA-N 399.450 5.558 30 1 GKEF Clc1ccccc1Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1 73224702 BBHNKITVMHYJCV-XKZIYDEJSA-N 379.872 6.188 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2ccccc2)C2CC2)=C(O)O1 100785567 HPVOHPSQQAIKAW-ZEQKJWHPSA-N 390.523 6.111 30 1 GKEF CCCCCCCCCCCCCCCC/C=C/CCCCCCCC(=O)O 102181554 WCVLVNLRVRJFLN-ISLYRVAYSA-N 394.684 9.229 30 1 GKEF CCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCC 118613403 CMYHRIYCOQTQRW-SXOMAYOGSA-N 380.745 10.491 30 1 GKEF C[C@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169334560 IGKOBVLQKPPSGL-NFVLIXAYSA-N 389.326 6.016 30 1 GKEF Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C(C)(C)C)CC[C@H]2c2ccccc2)cc1 199193557 MONPOCASPAGPNP-BAGYTPMASA-N 386.557 5.699 30 1 GKEF CCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 299804689 UFPATMBSBDOYME-NBHGBLKSSA-N 385.548 5.052 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1c[nH]c2ccccc12 299840594 VMUCEMQMGOMEOC-VWLOTQADSA-N 393.486 6.489 30 1 GKEF N#C[C@@H](c1ccccc1)[C@]1(C2CCCC2)NCCc2c(Cl)cc(Cl)cc21 963122303 ODRYFCVALIWCBB-RBBKRZOGSA-N 385.338 5.832 30 1 GKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccccc4O)cs3)ccc21 1857568629 NSKMWZKSGVBKMN-ZMOGYAJESA-N 398.491 5.607 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356448075 OEUNIWGBYMEXOA-JSMPPCJXSA-N 398.631 6.344 30 1 GKEF C[C@@H](c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43120214 XLMIFHQZWDWQTD-AWEZNQCLSA-N 385.298 5.366 30 1 GKEF FC(F)(F)c1cc(N/N=C/C2CCCCC2)c2cccc(C(F)(F)F)c2n1 58487586 ABGCPGKINPHLTF-KIBLKLHPSA-N 389.343 6.250 30 1 GKEF CCOc1ccc2nc(/N=C(/CC(=O)c3ccc(C)cc3)SC)sc2c1 169729465 XALCODYMEJNEET-QOCHGBHMSA-N 384.526 5.669 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(\C(=O)OC)CC/C=C(\C)CC1 238740242 UGPZTMLTAVKOQT-ILPNOKFCSA-N 384.604 7.642 30 1 GKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@H]2c1ccc(F)cc1 299858050 PWTZBRLIIHMMQK-FQEVSTJZSA-N 378.472 5.492 30 1 GKEF C=CCc1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587158666 JFWJDOZJJVPCFK-JOCHJYFZSA-N 392.861 6.252 30 1 GKEF CC(=O)/C(=C/c1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206463 MXYPERHEJMZDGV-STZFKDTASA-N 375.427 5.576 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc4cc(Br)ccc4o3)[nH]c12 587623250 BIKLIFKTHVDPAK-UHFFFAOYSA-N 385.648 6.177 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2cc(OCc3ccccc3)ccc2c1 587907048 COBODHHGARUEHC-UHFFFAOYSA-N 398.889 6.481 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC 2356527248 ADCDGPOWNVOUCN-QFIPXVFZSA-N 384.601 6.743 30 1 GKEF CCCCCCCCCCCCCC[C@H]1CCCN1CCCP(=O)(O)O 36178359 KZVBKYTVBGVQAA-NRFANRHFSA-N 389.561 6.110 30 1 GKEF C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OCc2ccccc2)c(O)c1 43120174 SMMHDAROGQOVQX-DHCKTRPCSA-N 390.567 7.498 30 1 GKEF CCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(OC)c(OC)c2)cc1 64559347 KPILDJGJLFENRD-VXKWHMMOSA-N 395.543 6.073 30 1 GKEF CC1(C)Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2OCc2ccccc2)O1 84713401 BRNGHWDCYFULRF-FYWRMAATSA-N 384.475 5.875 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCCO)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 85547241 YLTJBEGVSKACSO-CAJPTJPZSA-N 386.620 6.276 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC 86040194 GWONURZMUVCQJN-DEOSSOPVSA-N 382.673 8.148 30 1 GKEF endogenous,in-man Fc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 96915069 BYMLPVVBXNGZMB-ZMOGYAJESA-N 392.524 6.793 30 1 GKEF O=C(O)CCCCCCCC#C/C=C/CC/C=C/C#C/C=C/Br 205424490 WVBBCAXTESQADA-VOLDCJGNSA-N 377.322 5.610 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(COc3ccc(Cl)cc3Br)nc2c1 586977375 MESJOKFPESJUPJ-UHFFFAOYSA-N 397.059 5.083 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2nc(C=NOCc3ccccc3)[nH]c2c1 587191261 WSDSOWDGBWJIOK-UHFFFAOYSA-N 387.283 5.151 30 1 GKEF CCCCC#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587604758 YAUTYXMERNUSNK-JYFHCDHNSA-N 398.458 5.637 30 1 GKEF CCCCCCCCCCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1 653760720 STZQHEVZBQHBED-ISLYRVAYSA-N 377.572 7.716 30 1 GKEF O=C(/C=C\Nc1ccc2ncccc2c1)c1c(-c2ccccc2)nc2ccccn12 1857769380 WLYBXQUGRLCXFC-SQFISAMPSA-N 390.446 5.358 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@@]2(C)[C@H]1CC[C@]13C=C[C@@H](C[C@@H]12)[C@@](C)(O)C3 2356433465 KFTJQBMBWGAXNI-CMNCBDMFSA-N 390.567 5.819 30 1 GKEF CC(C)=CCC[C@@]1(C(=O)O)[C@H]2CCC(C)=CCCC(C)=CC[C@H]1CC[C@@H]2C=O 2356458085 HGOFRFROKBOJJV-FVEXOFTDSA-N 386.576 6.502 30 1 GKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC=C(C)C)C[C@@H](O)C[C@@H]1O 2356605659 NKUWZTDZPOACGI-RHGAANHISA-N 398.631 6.510 30 1 GKEF CCCCCCCC/C=C\CCCCC/C=C/C(=O)C[C@@H](O)COC(C)=O 14163718 RCVPNKIEBGIOFR-HRLIGFHBSA-N 380.569 5.683 30 1 GKEF endogenous,in-man C/C(=N\c1ccc(Br)cc1C)Nc1ccc(Br)cc1C 26188879 ZNCZYOQIKIPHMM-UHFFFAOYSA-N 396.126 5.990 30 1 GKEF CCCCCCCC[C@H](O)c1ccc2ccc(/C=C/CCCC(=O)O)nc2c1 36189762 GVFGMJNRLWDHRK-HDFUYHJRSA-N 383.532 6.287 30 1 GKEF O=C(/C=C/c1ccc(OCCCCCCN2CCCCC2)cc1)c1ccccc1 40409557 WMGPLBINJWXYDT-OBGWFSINSA-N 391.555 6.008 30 1 GKEF CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC 85836194 XANVRSXHSSENGP-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2cccc(C)c12 86041395 QKWGJTUEZOQNLJ-DFSVQXFESA-N 396.527 5.250 30 1 GKEF CC(C)=CCCc1ccc2c(c1)C(=O)C(Cl)=C(NCc1ccccc1)C2=O 103137998 SLHDHXUIYBDREX-UHFFFAOYSA-N 379.887 5.205 30 1 GKEF Cc1ccc(/N=C/c2cc3c(cc2O)OC(=N)[C@@H](C#N)[C@@H]3c2ccccc2)cc1 169690454 MZDLPDVECLADSF-ICPOEPRFSA-N 381.435 5.093 30 1 GKEF Cc1ccccc1/N=C/c1cc2c(cc1O)OC(=N)[C@@H](C#N)[C@@H]2c1ccccc1 169691543 WPRUTSCZLCVKRL-UESFDRNQSA-N 381.435 5.093 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1nnc2ccccc21 253683028 DLFRRIAKGPWBHJ-HYXYDATDSA-N 387.527 5.414 30 1 GKEF Fc1cc(C(F)(F)F)ccc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1 587109985 ZHKUGGZHRKQQNG-UHFFFAOYSA-N 380.288 6.000 30 1 GKEF CCCCCCCCCCCC[C@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447076 KWGZQFWAINCQAT-UNIVCBNLSA-N 398.587 6.902 30 1 GKEF N#Cc1ccc(-c2csc(Cc3ncc(C(F)(F)F)cc3Cl)n2)cc1 587921741 WBDVFBCISZVPHE-UHFFFAOYSA-N 379.794 5.340 30 1 GKEF CCCCCCCCCCCCCC=CC=C[C@@H]1Cc2cccc(O)c2C(=O)O1 2356461381 FAPAGFHURPYVGH-HSZRJFAPSA-N 398.587 7.287 30 1 GKEF CCCCCCCCCCCCCC=CCC[C@@H]1O[C@@H]1C(=O)N[C@@H](C)CO 2356619175 WFDZAQUSOQZZAS-FKBYEOEOSA-N 381.601 5.288 30 1 GKEF COC(C)(C)C1=CC=C(C)CC[C@@H]2O[C@@]2(C)CCC=C(COC(C)=O)CC1 2356794820 IDBPCEQMFUEKAK-GMAHTHKFSA-N 376.537 5.285 30 1 GKEF Cc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 43120427 DXXNLEIMZJWKNX-KWLRUNLASA-N 398.550 6.288 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(-c2nnn[nH]2)cc1 43599224 DULAKBINUWPRIA-UHFFFAOYSA-N 385.600 6.760 30 1 GKEF Cc1cc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(C)c1C 68573604 GELCHVFLQNSIRL-UHFFFAOYSA-N 396.253 5.159 30 1 GKEF biogenic Cc1c(Cl)nc(Nc2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F 73297761 FSXLBWIEVHZVOP-LLVKDONJSA-N 384.817 5.484 30 1 GKEF CCCCCCCCCCCCCCCCCc1nnc(-c2ccccc2)n1N 84709075 WFVFWTWMZSTMOI-UHFFFAOYSA-N 398.639 7.073 30 1 GKEF Fc1c(F)c(F)c2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2c1F 587125428 QHYNMOMLOCJJCH-ZZXKWVIFSA-N 392.299 5.902 30 1 GKEF COc1ccc2c(c1)CCC=C2Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587935919 WFZHGUQBVYWSRN-UHFFFAOYSA-N 383.373 5.034 30 1 GKEF CON(C)CCCCCCCCCCC=CC#CCCCCC1=CN(C)[CH]C=C1 2356830912 HRMISXCEKIMBHU-UHFFFAOYSA-N 399.643 6.658 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(CCC(=O)O)cc1 43663787 SQNDYYGGGTWXEN-UHFFFAOYSA-N 389.624 7.597 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCC 138519488 GXZSALJZSNWURJ-SVBPBHIXSA-N 380.745 10.491 30 1 GKEF COc1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2C)cc1 169318999 BLSNMCDLGCDVNM-NLPMVRFISA-N 397.522 5.582 30 1 GKEF CCCCCCCC[C@@H](C)CCCCCCCCC[C@H](C)CCCCCC 169622762 UPTZMORXVNZMSQ-KAYWLYCHSA-N 380.745 10.491 30 1 GKEF C=C1CCC[C@]2(C)C3=CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@H]3CC[C@H]12 257523056 QLTKBNMCVSIWGU-KLBAZNIJSA-N 394.687 8.584 30 1 GKEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(cc(O)c4oc(C(=C)C)cc43)oc12 299827451 FTQHVDBBSYLXIP-UHFFFAOYSA-N 392.407 5.306 30 1 GKEF CCCCCCC[C@@]1(c2ccc(N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507982 DXSQZDZLHPZUOO-SANMLTNESA-N 391.555 6.369 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc2sc(S)nc12 587921032 PPAQQYGZUUSOHF-UHFFFAOYSA-N 387.957 5.944 30 1 GKEF Cc1ccc(-c2ccc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1 653686902 HIHXGYIBFNPIHX-UHFFFAOYSA-N 382.507 5.579 30 1 GKEF CCCCCCCCC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cccc(F)c21 962917342 FYPBQRWLIXKJHZ-RDPSFJRHSA-N 398.522 5.204 30 1 GKEF CC1=CC[C@@H]2C(C)(C)C(=NO)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356473809 QYLWHDVJPCDLGF-DRMXPCRNSA-N 395.499 5.411 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC=C(C)[C@@H](C)c1c(O)c2ccc(O)cc2oc1=O 2356754674 PTNBQZMCTYXNSQ-QGZVFWFLSA-N 396.483 5.516 30 1 GKEF COc1cccc(-c2cc3c(Nc4cccc(/N=C(\C)O)c4)nccc3n2C)c1 82079427 DIUGPXTUJXNEOA-UHFFFAOYSA-N 386.455 5.600 30 3 GKEF COc1ccc([C@H]2C(=O)CC[C@]2(C#N)c2ccccc2OCc2ccccc2)cc1 2487507 OFEDBDAAYWPLJN-UIOOFZCWSA-N 397.474 5.182 30 1 GKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)ccc2c1OCCC2=O 36349909 LNHKHXUKNRERNT-UHFFFAOYSA-N 387.564 6.456 30 1 GKEF CCCCCCCCCCCCCC(=O)N(C)[C@H](C)[C@@H](O)c1ccccc1 43617248 JJXAYYULYPABQU-ZJSXRUAMSA-N 375.597 6.268 30 1 GKEF CCOc1ccc(Oc2cc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)ccn2)cc1 72183588 BIKDDVBXUKSALQ-AEFFLSMTSA-N 397.519 5.213 30 1 GKEF COc1ccc2c(c1)CN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2 100804247 NJOFHKOATSZZIA-XUTJKUGGSA-N 385.511 5.133 30 1 GKEF Cc1cc(C)cc(/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)c1 101641698 KSVYRFOUMFJHFK-DNTJNYDQSA-N 377.669 5.657 30 1 GKEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCCCCCC/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2 169308290 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COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1cccc(C(=O)O)c1 34323260 SGBBBNPYDRDZBJ-CMDGGOBGSA-N 394.448 5.027 30 1 GKEF Cc1ccc(Oc2cc(/C(=N/O)N3[C@@H](C)CCC[C@H]3C)ccn2)c2c1CCC2 72181013 PBISGYIDSIEBGA-NFRDLQMXSA-N 379.504 5.070 30 1 GKEF Cc1ccc(/C(=N/O)N2c3ccccc3CC[C@@H]2C)c(Oc2cccc(F)c2)n1 72184545 DTNBDGQFLMLPQZ-DAAIQYDRSA-N 391.446 5.299 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)C[C@H]1C[C@H](CO)CCCc1ccoc1 238765674 WLIOJKHPSJIRCX-WJGLBBAVSA-N 388.592 5.762 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(F)cc1Cl 587626889 YFGBWKSRRQUZQF-UHFFFAOYSA-N 395.705 6.973 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2cnn(C(=O)OC(C)(C)C)c2cc1C 587908628 CZHQWEZJVNPMSK-UHFFFAOYSA-N 396.874 5.190 30 1 GKEF CCCCCCC1=C[C@@]2(C)C(=C(O)C1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 653775545 RVJPAJSRWKJAFE-SUSMOJJHSA-N 384.560 6.090 30 1 GKEF CCCCCCCCn1cc(CN2CCC3(CCO3)CC2)c2ccc(OC)cc21 1857744825 KPXXWINGRUTGRB-UHFFFAOYSA-N 398.591 5.765 30 1 GKEF C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCC1 2356414068 OIJRMNDNVCDKSS-PFTIEECRSA-N 382.632 7.447 30 1 GKEF CCCCCCCCCC=CCC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(C)=O 2356796260 NAOUJBXEYKZIHI-BJKOFHAPSA-N 389.580 5.277 30 1 GKEF C=C1[C@@H]2CC(=O)c3cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c3[C@]2(C)CC[C@H]1C 14407205 MAVOCZBMZFQSDK-ZXWJAXLNSA-N 398.499 5.107 30 1 GKEF biogenic Cc1cc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1 43012006 MWUDMNDCUJFTIP-CQSZACIVSA-N 386.282 5.929 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1 44323192 CYHSBOONVOVRPH-KTKRTIGZSA-N 386.624 7.846 30 1 GKEF COc1cc(/C=C/C(=O)C=C(SC)SC)ccc1OCc1ccccc1 95575593 UPLLEKOQJGFCOJ-PKNBQFBNSA-N 386.538 5.424 30 1 GKEF CC[C@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)O[C@@H]1c1ccccc1 102257045 MHSMANNOLZHLQL-FTBOIYHGSA-N 385.507 6.488 30 1 GKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)O2 587387654 VRCMFQHBKQEMTF-SSOJOUAXSA-N 382.463 5.113 30 1 GKEF Cc1cc(Cl)cc2c(-c3cccc(C#N)c3)c(-c3ccc(Cl)nc3)[nH]c12 587624251 HQTQLNBTVZOJBY-UHFFFAOYSA-N 378.262 6.384 30 1 GKEF CC1=C2C[C@@]34[C@@H]5CCC6=C[C@@]7(CC#CC[C@]3(C)[C@@]2(CC1)[C@H](C)C5)CCC[C@@]71C[N@]1[C@H]64 2356353442 OHYJWVMFJWDHGM-CDHJBAPOSA-N 399.622 6.260 30 1 GKEF C=C(CCCC(C)C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356404694 UYTUOBVSKUYFBB-UJGWEXAISA-N 384.648 7.309 30 1 GKEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)O[C@@H]1C=CC(C)(C)CC1=C2 2356626271 QTWZOWNZCNFVCL-HXUWFJFHSA-N 388.463 5.427 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 2356676981 AJRNPFZYKICTEM-HUBZGTFKSA-N 378.600 7.213 30 1 GKEF C=CCc1cc(C)ccc1C=CC=CC(C)=CCc1oc(=O)c(C)c(O)c1C 2356706275 AJMZNTNWNUXQMW-UHFFFAOYSA-N 376.496 5.758 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)c1ccccc1 58591551 FJLUUWDWYAESOS-QROQDFCZSA-N 385.636 7.901 30 1 GKEF CCCCCCCCCC(=O)N[C@H](c1cccc2ccccc12)P(=O)(O)O 71341889 QQNUSDSQHYRTKZ-NRFANRHFSA-N 391.448 5.273 30 1 GKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC 138615481 HOZWOBPGLWUNCK-HHHXNRCGSA-N 380.745 10.635 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(C(=O)N(CC)CC)cc1 169336611 ZNAFOXKCGFWBEE-UHFFFAOYSA-N 389.624 7.249 30 1 GKEF C[C@]12CC[C@@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 261181557 WFSMLUZTOHJLKX-SJQLONPHSA-N 390.567 5.946 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1Cc2cc3c(O)nc(O)nc3nc21 587562422 ZYLJQTMXJWXTRV-QGZVFWFLSA-N 385.552 6.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 587902226 ONKOVXMZUCFYIE-UHFFFAOYSA-N 392.926 5.922 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NCC(=O)c2ccccc2)cc1 587906498 IAXSJRPDXCDTFE-UHFFFAOYSA-N 375.855 5.043 30 1 GKEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)[C@@H]1C(C)=O 2356452063 CLNOLKVURQCKGV-OLKYXYMISA-N 388.548 5.330 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](CO)OC1=O 2356711517 BEEJEAMNZMMOAD-XZOQPEGZSA-N 382.629 6.952 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1c(O)c(OC)cc2nc(C)oc12 2356819614 FDEWWNHOAMITBZ-DJVODIQMSA-N 383.532 6.192 30 1 GKEF C=C1CCC[C@@H]2[C@@](C)(C/C=C(/CCOC(C)=O)COC(C)=O)[C@H](C)CC[C@@]12C 38148121 CCZFRRDGJIMVHP-BJTFEQGFSA-N 390.564 5.618 30 1 GKEF C=C[C@]1(C)CCC2=C(CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OC)C1 59702706 ALDRNKFKKDHRPU-OUJCMCIWSA-N 388.548 5.372 30 1 GKEF biogenic CCCCCCCCCCCCCCCC[C@@]1(O)C=CC2=[N+](C)CCCN21 73280605 QNLVGENYRIJSPP-XMMPIXPASA-N 377.637 5.863 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O 85663745 DWKBAFICBMRIQB-AEZJIBGTSA-N 394.640 7.117 30 1 GKEF C=C(C)C(=O)O[C@H]1C(=C)[C@@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 238737437 AGFZWPUDRZOSPR-FDNGOKIGSA-N 386.532 5.138 30 1 GKEF Cc1c(F)ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12 587091004 FIWDQQYOIMZYMH-UHFFFAOYSA-N 393.262 5.032 30 1 GKEF N#Cc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1C(F)(F)F 587959254 OVKNBBWVEVSFMS-UHFFFAOYSA-N 377.369 5.711 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3ccccc3F)CC2)cc1 1772599683 YSUWJWXAKZQERG-XNTDXEJSSA-N 386.470 5.048 30 1 GKEF CCCCN(CCCC)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O 1857638070 DZGCPKSYZZMYTR-UHFFFAOYSA-N 389.586 5.302 30 1 GKEF CCCCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1OC 1911582230 PHCSAZFVIAEDOB-PVHUMXTASA-N 394.467 5.317 30 1 GKEF CC(C)C=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356389955 LVAWHQSFUBLRSU-ONLUIKCKSA-N 382.588 5.874 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356527019 SQFQJKZSFOZDJY-LDFYJCCWSA-N 394.643 7.251 30 1 GKEF C=C(CCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC)CC[C@@H]4C3=CC[C@@H]21)C(C)(C)CC 2356586804 ONJGEKRCOJEESO-BPOMGSCTSA-N 398.675 7.963 30 1 GKEF CC(=O)c1ccccc1N=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356822168 FSULYXGFBPZOIB-UHFFFAOYSA-N 396.446 5.040 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(OC(C)=O)ccc1OC(C)=O 1280599 GXPGYXYYJWHIHF-GXIQQZJTSA-N 398.543 5.879 30 1 GKEF biogenic CN(c1ccc2[nH]ccc2c1)c1c(C#N)cnc2sc(-c3ccccc3)cc12 29046977 GPBBSBMLLFKRPX-UHFFFAOYSA-N 380.476 6.084 30 1 GKEF CCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40864608 HKUPNXCAYHRNIK-JPHFINKHSA-N 399.491 5.085 30 1 GKEF C#CCOc1cc([C@@H](C)[C@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 59688013 PGNHULSFKPCZEQ-MOPGFXCFSA-N 391.555 6.708 30 1 GKEF C=C1C=C2[C@@](C)([C@@H](C)C3(CCCC3)C[C@]23CC[C@H](CCCO)C3)[C@H]2[C@@H]1C2(C)C 85545217 AQAUUHBWXZLLDB-LXXJEVCASA-N 382.632 6.920 30 1 GKEF biogenic,in-vitro CCCCCCCC/C=C\CCCCC[C@@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473120481 DBPNVMLJLQNPAA-MTOUMWFCSA-N 394.596 5.858 30 1 GKEF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587192232 SLCKAVLBARVSBJ-GOSISDBHSA-N 396.878 5.044 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2c(C)cc(Cl)cc2c1Cc1ccccc1 587624383 IRDQOKUJFOAKTN-QHCPKHFHSA-N 384.910 6.684 30 1 GKEF CCCOc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)c1 963183354 BIEUSFQSXHBGRR-RSXGOPAZSA-N 398.506 5.393 30 1 GKEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356522537 KMEQUVNVNHTHSM-PABCKOPISA-N 376.537 5.228 30 1 GKEF C#CC=CCCCCCCCCCCC[C@@H](C)CCCCCC=C[C@@H](O)C#C 2356798377 PFQBDFNRYUUEGP-SXOMAYOGSA-N 384.648 7.604 30 1 GKEF COc1cccc(CCNc2c(C#N)c3nc4ccccc4n3c3ccccc23)c1 13218911 NRZNDDWCPDWYAN-UHFFFAOYSA-N 392.462 5.176 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cc(Cl)ccc12 38158703 FPIRWACMSYSSRJ-UHFFFAOYSA-N 391.939 6.634 30 1 GKEF CCOc1ccc(-n2c(C#N)nc3cc(NCc4ccc(CC)cc4)ccc32)cc1 95594327 PKZSQIDDNYZXST-UHFFFAOYSA-N 396.494 5.470 30 1 GKEF CCCCCCCCCCC/C=C/C/C=C\CCCCCCCCCCCC 238777002 DAHSVKLBJOEDAN-FMWLQQSTSA-N 390.740 10.721 30 1 GKEF Fc1ccc2c(c1)N=C(c1c[nH]c3cc(F)ccc13)/C2=N/OCc1ccccc1 299863760 PZAGHTYXYZSTKX-WEMUOSSPSA-N 387.389 5.501 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2c1 587134866 PHFUWOLTDKFWNK-UPHRSURJSA-N 396.212 5.587 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C#N)c2ccc(Cl)cc2)N1 587695014 AYWNBFRYOYMVEF-RUHJCQMXSA-N 393.687 5.124 30 1 GKEF CCCCCCC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817461 CEILJWMXSHOZHV-OBGTVKOLSA-N 394.372 6.636 30 1 GKEF COc1cccc(-c2cc(O)cc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)c1 587931590 BEGVPANWLDKHAB-UHFFFAOYSA-N 375.815 5.136 30 1 GKEF C#CCCCC(=CCl)C[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](O)CC=CCl 2356790205 FHIUEIGHOUMYJW-XEYPJELSSA-N 375.380 5.610 30 1 GKEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](CCSc1ccc2ccccc2c1)CC(C)C 1893725 WUCMINQNTKBQNK-VXKWHMMOSA-N 399.600 5.714 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485708 CKZQOSCRZFMJSZ-IHLLOCCUSA-N 380.484 5.150 30 1 GKEF endogenous,in-man CCCCCCC[N+](CC)(CC)C/C=C\Cc1ccc(Br)cc1 43705780 ONFVZFLVMZSBPU-BENRWUELSA-N 381.422 6.375 30 1 GKEF CCCCCCC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 58583945 DOLRGEUCSXXZRK-ZEQRLZLVSA-N 388.592 5.789 30 1 GKEF biogenic CC(C)=CC(=O)/C=C(/C)CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 101688941 NKADAHGDGPLCME-QIVXTBRYSA-N 396.483 5.405 30 1 GKEF CC1=C(C(=O)CC(C)C)O[C@@H](CC(=O)c2c(C)cccc2O)[C@@H]2[C@@H](C)CC[C@H]12 238756814 MNVFRLHRNDUNBN-UNFFWIPXSA-N 384.516 5.224 30 1 GKEF O=C1N/C(=N/c2csc(-c3ccc(Cl)cc3)c2)S/C1=C\c1ccccc1 299864473 RJGIRLRVNJBHMO-ZDLGFXPLSA-N 396.924 5.960 30 1 GKEF CCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1 653813416 SZNMSRMOMXQXKZ-UHFFFAOYSA-N 382.552 5.777 30 1 GKEF CCCOc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)c1 963183347 BIEUSFQSXHBGRR-AHWVRZQESA-N 398.506 5.393 30 1 GKEF COCOc1ccc(/C=C/C(=O)c2c(O)cccc2OCC2CCCCC2)cc1 28642159 RQPALBCVGBVANT-NTCAYCPXSA-N 396.483 5.230 30 1 GKEF COc1cccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)c1 28822603 ULWUDPXCCFIOGU-MNDPQUGUSA-N 380.604 5.330 30 1 GKEF C=CCc1cccc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12 587073240 HYWKARSCXYSZKO-RELWKKBWSA-N 398.937 7.118 30 1 GKEF Cc1ccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1C#N 587188018 MVGBIQKBOMRHME-UHFFFAOYSA-N 380.167 5.191 30 1 GKEF CC(C)C=C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356389954 LVAWHQSFUBLRSU-OLDNPOFQSA-N 382.588 5.874 30 1 GKEF O=C1C=C(c2ccnc3cc(Cl)ccc23)C[C@@H](c2ccc3c(c2)OCO3)C1 36389341 MEOLLFUIDFINEK-CQSZACIVSA-N 377.827 5.147 30 3 GKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(C)cc3)=CN2Cc2ccccc2)cc1 199716256 HNWWAHFNGODZNJ-VWLOTQADSA-N 383.491 5.561 30 3 GKEF C=CCc1ccc2c(c1)[C@@]1(CC=C)C=Cc3oc4ccc(CC=C)cc4c3[C@@H]1O2 15212875 NIFFIXTUCXPQDI-RRPNLBNLSA-N 380.487 6.864 30 1 GKEF biogenic C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2ccccc12 15217298 LAZCSNKWIGCJET-WPSZSDGUSA-N 380.484 5.150 30 1 GKEF biogenic Cc1ccc(Oc2cc(/C(=N/O)N3[C@H](C)CCC[C@H]3C)ccn2)c2c1CCC2 72181015 PBISGYIDSIEBGA-BGXTXGJFSA-N 379.504 5.070 30 1 GKEF O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O 95597373 QRYRNLXHTNVLET-UHFFFAOYSA-N 390.341 5.182 30 1 GKEF CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)NCc1ccccc1 197252034 BJLMUUKAICQBIY-DPNVYNPJSA-N 383.576 6.295 30 1 GKEF C=CCC/C=C/C=C(\C)C[C@H](C)/C=C/C=C/C[C@@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@H]1C 238769582 SWUALYMOWVVPCX-NUMCMTNASA-N 388.592 5.724 30 1 GKEF CCC/N=C(\c1ccc(Cl)cc1)c1c(C)nn(-c2ccc(Cl)cc2)c1O 1772613784 URBHRGDNTKCQJG-FCDQGJHFSA-N 388.298 5.441 30 1 GKEF CC1=CCC[C@]2(C)O[C@H]2CC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C1 2356412365 OLYNJRZILAQDRM-DPLHUUCSSA-N 384.516 5.411 30 1 GKEF CCCCCCCCC=CCCCCCCCCC[C@H]1CC(=O)C=C(C)O1 2356585057 BWJGPBYNCWFMBW-VWLOTQADSA-N 376.625 8.066 30 1 GKEF C=CC[C@]12C(=O)C=C(OC)[C@](O)(CC=C(C)C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C 2356873570 ZFYRDSZNLODLBN-JMLJLYKJSA-N 384.560 5.688 30 1 GKEF CC(C)/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(=N)NC(C)C)cc3)o2)cc1 2043185 MDEXIFUTWBIVQM-UHFFFAOYSA-N 388.515 5.051 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/OCc5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 38807111 VDMGPWYBJBLSFH-WUIQRKSISA-N 395.587 5.963 30 1 GKEF CCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601065 QIAWUUKSIFSYMT-WIOPSUGQSA-N 396.527 6.643 30 1 GKEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@@H](C)CC 1857645389 YZYVQZMYGVNKEV-KGMIGHOGSA-N 376.504 5.471 30 1 GKEF C=C(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356482971 CRXJXSWSYYZWJX-OSFFVFOQSA-N 394.643 7.539 30 1 GKEF C=C(C(=O)CC)[C@@H]1[C@@]2(C)C=C(C)[C@H](C(C)=C[C@@H]3C=CC(=O)C3)[C@@]1(C)C=C(C)C2 2356598100 FMKMRACZTYQJQI-UYQMQTDJSA-N 378.556 6.168 30 1 GKEF CC1(C)C=Cc2cc(C=CC(=O)c3ccc4c(c3O)CCC(C)(C)O4)ccc2O1 2356725593 QDWAXHUADNCTMW-UHFFFAOYSA-N 390.479 5.576 30 1 GKEF O=C1CC2(CCC2)CC(O)=C1[C@H]1C2=C(CC3(CCC3)CC2=O)Oc2ccccc21 1489926 CACDPSGACXRJRO-NRFANRHFSA-N 390.479 5.295 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#CBr 13671382 CFILOOWEZSLEGL-GXQGPDAOSA-N 379.382 5.362 30 1 GKEF CCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 14263803 NTCRDKLPTNQDEJ-UHFFFAOYSA-N 396.597 5.745 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)CCC(=O)NO 36222965 AJIWAGVQMHGGLI-UHGFVZJOSA-N 391.552 5.728 30 1 GKEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OCC=C)c1 40429336 KUFXOFXRZHCCHT-DHZHZOJOSA-N 384.859 5.374 30 1 GKEF Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1 73225002 JNPICZTWYHWSFC-YDZHTSKRSA-N 399.878 5.592 30 1 GKEF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C(O)=N\c2ccc(O)cc2)C(C)(C)CCC1 195360421 AKJHMTWEGVYYSE-VJNIRNEESA-N 391.555 7.512 30 1 GKEF N#Cc1cc(Br)c2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc2c1 587053245 AMNJWCFSYUNMMT-SNAWJCMRSA-N 393.071 5.674 30 1 GKEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587114597 UZRBRUONBFZEJV-SECBINFHSA-N 390.302 6.086 30 1 GKEF CCCCCCCCOc1cc2nc([C@H](N)C3CC3)[nH]c2cc1Br 587255282 BTIOLPTYADPMNF-GOSISDBHSA-N 394.357 5.475 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OCCC 587399458 JYDRYHWCQYLFFE-NRFANRHFSA-N 395.499 5.200 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3cc(Cl)ccc13)CC2=O 587459377 CVALQNZQTQCFMO-JOCHJYFZSA-N 394.858 5.254 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Cl)cc1Cl)CC2=O 587463143 UYBIKMARWCTBNT-FQEVSTJZSA-N 390.266 5.426 30 1 GKEF C[C@]1(c2ccc(Br)c(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587499848 PNAKODVDAFCGCL-OAQYLSRUSA-N 396.284 5.080 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCCC2)o1 963182775 ADIWSEFDCJTUKK-RCZVLFRGSA-N 383.495 5.092 30 1 GKEF C[C@@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857570515 CLKVUYDHWSHNGQ-GUDCNXOCSA-N 394.580 6.207 30 1 GKEF CCCCCCCC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1CCC 205712363 FIDVTQOSYBILJP-MDAIXWLXSA-N 390.612 5.203 30 3 GKEF O=C(O)c1cc(-c2ccc(/C=N\Nc3ccc(Cl)cc3)o2)ccc1Cl 13154784 HKWMOIVOYBWHTM-FBHDLOMBSA-N 375.211 5.398 30 1 GKEF O=C(Nc1ccccc1)Nc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1 28521953 IJGDEZUSAAHTTM-SDNWHVSQSA-N 376.843 5.880 30 1 GKEF CCC1(CC)CS/C(=N\c2ccccc2C(C)C)N(C(=S)SC)C1 28822589 DXKOBTCZRMSTAD-JZJYNLBNSA-N 380.648 6.301 30 1 GKEF Cc1ccc2nc(C)cc(N/C(=N/C3CCCCC3)Nc3nccs3)c2c1 29570395 BJWOZINCPBINPD-UHFFFAOYSA-N 379.533 5.521 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)CCC[C@H]2C)cc1C 72183918 KBZWJUGRHQESIP-ONLTXEECSA-N 399.560 5.611 30 1 GKEF C=C[C@H](C1=C(O)O[C@](CCC)(CCc2ccccc2)CC1=O)c1ccccc1 100785322 OLPXRLHNRXBKGE-SQJMNOBHSA-N 376.496 5.887 30 1 GKEF C=C(CC)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257448279 ISKQSLVNVQFKAW-FTXKQYIJSA-N 398.675 7.987 30 1 GKEF endogenous,in-man CC(C)(C)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n1 587090313 QPZKOIAWPRNWQW-UHFFFAOYSA-N 393.253 5.180 30 1 GKEF C[C@H](S)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379618 YYRJHQMACFCSFK-OAJKGFPOSA-N 394.467 5.104 30 1 GKEF Cc1c(C)c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1C 587877045 SQAYKAHBFQFUNF-UHFFFAOYSA-N 388.338 5.246 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc2[nH]cc(C=O)c2c1 963191371 OJFOKMPMIHQKAE-UIOOFZCWSA-N 391.474 5.193 30 1 GKEF C[C@]1(c2ccccc2N=[N+]=[N-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194130 SORSZYRJWZODPY-BJKOFHAPSA-N 379.467 6.015 30 1 GKEF CC(C)=CCC/C(C)=C/COc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772571691 TXJNRHSMOXJIGG-GZTJUZNOSA-N 380.528 6.359 30 1 GKEF COCOc1ccc(/C=C2\Cc3cccc(OCC4CCCCC4)c3C2=O)cc1 1857749522 YAEMEYWELJGSRB-KGENOOAVSA-N 392.495 5.451 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)CC4=C(CC[C@H](O)C4)[C@@H]3CC[C@@]12C)C(C)C 2356465784 HCAOCWWIFOSXAJ-RBFGPTJVSA-N 398.631 6.488 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H](CC(C)=O)OC1)[C@@H]2C=COC(=O)C=C(C)C 2356538465 FJVYVOXCOKDRON-WUTYHBSBSA-N 398.543 5.313 30 1 GKEF CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21 38142960 IBPXFSDEYMBACG-UHFFFAOYSA-N 379.593 6.396 30 1 GKEF CO/N=C(/C)c1ccc(/N=c2\cc(/C=C/c3ccccc3)[nH]c3ccccc23)cc1 45337946 WVQQHMHAGKLVKH-CRECPMRHSA-N 393.490 5.941 30 1 GKEF Cc1ccc(/C(=N/O)NCC(C)(C)C)c(Oc2cc(Cl)ccc2Cl)n1 72101470 UGGCPCULTOVQMZ-UHFFFAOYSA-N 382.291 5.261 30 1 GKEF O=C(/C=C/c1ccc(/C=C2/SC(=S)N=C2O)cc1)c1cccc(Cl)c1 84688594 VQQRXSYIRIZXPZ-GEALHNJRSA-N 385.897 5.565 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1cccc(Cl)c1 103183978 PPGANJLSZDDLMC-MTVJUCKSSA-N 381.863 5.215 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1 230536061 LWZQBNFYVPFFND-ZBJSNUHESA-N 377.657 7.817 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255253575 OIMXTYUHMBQQJM-FZHVWZAUSA-N 392.627 7.459 30 1 GKEF CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCC(=O)NC1CC1 1857631581 VKZNAWWKDPCPLC-MYDASKQBSA-N 383.576 5.954 30 1 GKEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C[C@H](Cc1ccccc1)C(=O)Oc1ccccc1 2356321186 UTUGYCPSXHQSSU-NDIWIEOSSA-N 388.507 5.403 30 1 GKEF CCCCCCCCCCCCCC[C@]1(CC(C(=O)OC)C(=O)OC)CO1 43799372 CJUXYWMHYRFKSN-QFIPXVFZSA-N 384.557 5.199 30 1 GKEF Cc1cc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(C)c1C 68574346 FUBDRGSLRJNISO-UHFFFAOYSA-N 381.238 5.224 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC 85836198 AZPCZHMEQBFZQM-RUZDIDTESA-N 396.700 8.538 30 1 GKEF endogenous,in-man CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 103624340 ZYBRPZFWLCECRO-LIDKNYTHSA-N 383.469 5.024 30 1 GKEF CCCCc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1 169349878 LZKYVFRHEYSBLX-UHFFFAOYSA-N 376.591 5.972 30 1 GKEF Clc1ncc(Br)c2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902215 WFOFIXJZQBSOPS-UHFFFAOYSA-N 398.647 5.034 30 1 GKEF CCCCC1CCC([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506149 NRPFBGIARSUTAL-WNEJPSKBSA-N 379.544 6.180 30 1 GKEF C=C(C)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587793248 NAVXKCGXXSKJHI-RNODOKPDSA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccc(C(=O)O)cc1 587902707 MWDWBZQCLGGEFD-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF C#CCN[C@H]1CCc2c(OCCCOc3cc(C)c(Cl)c(C)c3)cccc21 1857747611 NSJKWRFLGYYUDC-NRFANRHFSA-N 383.919 5.015 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C)[C@H](C)O 2356467783 FAEMZMOJLVSKKR-XZOQPEGZSA-N 384.645 7.341 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C)C(C)C 2356654198 WURDLURTNDQONP-KLGGESJWSA-N 380.616 7.493 30 1 GKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]5CCC(=O)[C@H](C)[C@]5(C)CC[C@@H]43)[C@@H]2C1 2356703035 JIDWXHBVDHMKCY-SQMINLPXSA-N 396.659 7.597 30 1 GKEF Cc1ccc(C(=O)Cn2c(C(=O)/C=C/c3cccs3)nc3ccccc32)cc1 5596401 NJMCVXJOTKMQFD-OUKQBFOZSA-N 386.476 5.185 30 1 GKEF Clc1ccc2c(/N=C(/Nc3nccs3)NC3CCCCC3)ccnc2c1 26145380 GXGLKEVEEXFXIV-UHFFFAOYSA-N 385.924 5.367 30 1 GKEF CC(C)CC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 102207854 CCMFTFQZFKPFPG-XMMPIXPASA-N 396.552 6.011 30 1 GKEF CCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CCCC 118613401 CMYHRIYCOQTQRW-KAYWLYCHSA-N 380.745 10.491 30 1 GKEF CC(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137593081 JMVXLAWGZXLISM-NWKZBHTNSA-N 384.648 6.692 30 1 GKEF CC1=CC(Cl)=C[C@@H]2S/C(=C3\Sc4cc(Cl)cc(C)c4C3=O)C(=O)[C@@H]12 150338631 SZKMSCJOTSLWPP-DFYPDJOLSA-N 395.332 5.532 30 1 GKEF aggregator COc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(OC)c3)cc2)c1 169306880 CBSARZPLOQEWTN-WXUKJITCSA-N 398.458 5.496 30 1 GKEF CCCCCCCCCCCCNC(=O)c1ccc(OCc2ccccc2)cc1 169342424 SXWFOYAMJVVALH-UHFFFAOYSA-N 395.587 6.916 30 1 GKEF CCCCCCC[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354507 NQTMJCRCANRVNJ-ISKFKSNPSA-N 384.491 6.400 30 1 GKEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)c1ccc(Cl)c(Cl)c1)CC2=O 587459122 BURRATYPKHAXRS-LIRRHRJNSA-N 390.266 5.293 30 1 GKEF N#Cc1cncc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587515211 LYYSJICBOBZQFJ-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)NC1CC1 1857631578 VKZNAWWKDPCPLC-AVTNJXGRSA-N 383.576 5.954 30 1 GKEF N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(CCCCc2ccccc2)c1N 1857637918 QLPGIIZBMLXDEH-UHFFFAOYSA-N 391.518 6.299 30 1 GKEF C=C1CCC=C(C)C[C@H](OC(C)=O)C(C(C)C)=CC=C(C)CC[C@@H]1OC(C)=O 2356392305 YNZHDHOLDNJBTI-ZEQRLZLVSA-N 388.548 5.845 30 1 GKEF C=C[C@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2oc3cccc(C)c3c(=O)c21 2356497758 XXTWDEZYEZHDNG-UQBPGWFLSA-N 378.512 6.389 30 1 GKEF O/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12 26574161 PJOLPYOKIFEAAE-BWJYWGHISA-N 399.469 5.635 30 1 GKEF CCCCCCC[N+]12CCC(CC1)C(=O)[C@@H]2CCCc1ccc(Cl)cc1 43260531 KPZIEEKDZJQRSO-CVCZCXRASA-N 376.992 5.811 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@@H]4C3)ccn2)c1 72182325 HZWDEZJYAOXZHZ-CLISPCJESA-N 393.531 5.645 30 1 GKEF CCCCCCCC[C@@]1(OC)OC(=O)c2c(OCc3ccccc3)cccc21 84706298 LGTWHGAKIQPOKT-XMMPIXPASA-N 382.500 5.986 30 1 GKEF CCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O 166255967 KFWIFLAWUCOXPE-DLYFVKKFSA-N 387.402 7.387 30 1 GKEF C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1CCc1ccccc1 299826665 HLYSVKZGHQWXMO-RPBOFIJWSA-N 384.604 7.418 30 1 GKEF C=CCc1cccc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c12 587048630 DAAQAMPISZYEIY-UHFFFAOYSA-N 394.905 7.432 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1cc(C#Cc3ccccc3)cs1)CC2=O 587495038 OSBITSSPGDCPRE-QFIPXVFZSA-N 388.488 5.513 30 1 GKEF CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2ccccc12 587910370 XIBRDNPCMWPBQB-UHFFFAOYSA-N 391.898 5.384 30 1 GKEF N#CCCCCC[C@@]1(c2cccc(Cl)c2)c2ccsc2CCN1C(N)=O 962705590 NVJVAHJKQBKICF-HXUWFJFHSA-N 387.936 5.056 30 1 GKEF COc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(O)c(OC)c3)n2)cc1 1857748241 OGGIGWIUCCQPHD-XJLXESQPSA-N 395.484 5.034 30 1 GKEF O=C(O)[C@H]1CCCN(CCCC#Cc2cccc(N=Nc3ccccc3)c2)C1 1857749538 BVNYRUFTEDYTMK-FQEVSTJZSA-N 375.472 5.030 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c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c1ccc(C=Cc2ccccc2C=NNc2ccccc2)c([N+](=O)[O-])c1 2356857263 FLJIBYMNFLZBJD-UHFFFAOYSA-N 388.383 5.119 30 1 GKEF CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C 13794354 OJDSOSFISMWFJO-XTCLZLMSSA-N 393.527 5.831 30 1 GKEF N#Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 26026112 ZRFJKWGUWBLVCK-CXUHLZMHSA-N 390.442 5.582 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC[C@H](COP(=O)(O)O)O1 43504146 PNJLFRLVISRYPF-WOJBJXKFSA-N 392.517 6.125 30 1 GKEF CCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1 59204548 GBHKLFZDHYFGKG-UHFFFAOYSA-N 390.652 8.600 30 1 GKEF biogenic CCCCCCCCCCCCCC[C@@](C)(CC)Oc1ccc(C(=O)O)cc1 169344854 BQQMSPSYZRGKBL-RUZDIDTESA-N 390.608 8.024 30 1 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 255225732 LEVNBGHUACPQRB-PEEJMARWSA-N 398.631 6.296 30 1 GKEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cc(Cl)c2[nH]1 587067320 UELHUHWFXKYEDZ-UHFFFAOYSA-N 380.072 5.340 30 1 GKEF C[C@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587169018 QFIPBLKPOPQZQG-QMMMGPOBSA-N 392.274 5.880 30 1 GKEF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587951072 ITPKKOCYWAOFKE-LBPRGKRZSA-N 381.357 5.747 30 1 GKEF CCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1 653706016 NXYRPSCAAZKOQA-UHFFFAOYSA-N 397.522 5.228 30 1 GKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OCC(C)=CC 2356433051 VACIGXFHCWGMIF-AFUIKEODSA-N 386.576 6.001 30 1 GKEF CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OCC[C@H](C)CC 2356480015 MLPHPBFWRYBESN-VJBWXMMDSA-N 380.613 6.991 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356527018 SQFQJKZSFOZDJY-CJJDCLSKSA-N 394.643 7.251 30 1 GKEF C/C(=C\COc1cc2oc(=O)ccc2cc1O)CC/C=C(\C)CC[C@@H]1OC1(C)C 28102086 ZIZUABYUMOLFEX-DWNQJAGUSA-N 398.499 5.508 30 1 GKEF CC/C=C/CC[C@@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 34148443 KVOMUTAIUBPIDP-GNAXCBTBSA-N 391.305 5.400 30 1 GKEF COc1ccc(-c2cncc(C#N)c2Nc2ccc3c(ccn3C)c2C)cc1OC 40394759 JSYNGGRTKCWJMF-UHFFFAOYSA-N 398.466 5.181 30 1 GKEF CCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)O 43356707 XCBZVTHDXZSIMA-FQEVSTJZSA-N 397.600 5.796 30 1 GKEF O=[N+]([O-])c1ccc(/N=C/C=C(/O)c2cccc3ccccc23)c(Br)c1 101547602 SKZVDQQBQYFUBO-WOEXBRBNSA-N 397.228 5.812 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1 103183739 GRRBAEHQESFWFF-MNQDVBFDSA-N 384.863 5.313 30 1 GKEF CCCCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 238742902 GCSKCOTXJCWJBF-HJWRWDBZSA-N 390.564 6.518 30 1 GKEF C=C(CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@@H](COC(C)=O)OC(C)=O 238742948 RJMWYUFASKXSRF-AKFKNWHVSA-N 390.564 5.761 30 1 GKEF C=C(CCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@@H]4C3=CC[C@H]12)C(C)(C)CC 255254910 ONJGEKRCOJEESO-FHKVBTIVSA-N 398.675 7.963 30 1 GKEF C#Cc1cccc(-c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)c1 586879571 KUEQZTAYZYQGGE-UHFFFAOYSA-N 383.289 5.399 30 1 GKEF CCCCCCCCCCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099492 KWZAYWSTLGGANA-UHFFFAOYSA-N 399.578 7.828 30 1 GKEF N#CC[C@]1(c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587507392 POYQJMVSOUNHEU-OAQYLSRUSA-N 386.278 5.647 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccc3s2)cc1 587920708 LFWDADAIAHLUBC-UHFFFAOYSA-N 375.880 6.025 30 1 GKEF O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 653899339 BQCOUJYYNSPSCH-NXVVXOECSA-N 381.435 5.053 30 1 GKEF CCCN(CCC)C[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188266 AJMJZJFACZQZCN-LOSJGSFVSA-N 375.560 5.147 30 1 GKEF CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(C(F)(F)F)cc3)ccc21 1857632315 KCVDNSMDJQYVKQ-RIYZIHGNSA-N 393.408 6.729 30 1 GKEF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356583071 IBLOZCAKIPITHP-JYHZBVPKSA-N 396.659 7.619 30 1 GKEF N#Cc1c(NCCc2ccc(F)cc2)c2ccccc2n2c1nc1ccccc12 13218914 YZXQLOGTUGLDBN-UHFFFAOYSA-N 380.426 5.306 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C 15956243 MECHNRXZTMCUDQ-JAUHQDBTSA-N 396.659 7.641 30 1 GKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCCc2ccccc2)c1 27710853 LNTBKBCZRXJPFU-QHCPKHFHSA-N 397.562 5.591 30 1 GKEF C[C@H](CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)CC(C)(C)C 27994053 KMMMMKNHOCRHEY-LZCVXGSNSA-N 399.487 5.173 30 1 GKEF O/N=C(\Nc1cccc(F)c1)c1cccnc1Oc1cc(Cl)ccc1Cl 72186420 JUHQNCUJGZEVCQ-UHFFFAOYSA-N 392.217 5.568 30 1 GKEF CCCCCCCCCN1C(=O)C[C@@H](C2c3ccccc3-c3ccccc32)C1=O 103278053 BCZDUSIDURTAJL-QHCPKHFHSA-N 389.539 5.925 30 1 GKEF CCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)cc1 238786301 JWJYLEGEBXDBJX-UHFFFAOYSA-N 376.581 6.959 30 1 GKEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)CC2=O 587466409 KZCUUBIANZYZPP-RPWUZVMVSA-N 393.458 5.124 30 1 GKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C#N)c(Cl)c1 587861757 UVSCGYUKYSXYLU-UHFFFAOYSA-N 377.753 5.092 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)Cc2ccccc2F)c1 587916109 CLDYQDUMIKSELL-UHFFFAOYSA-N 394.829 5.019 30 1 GKEF CCCc1ccc([C@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)cc1 962372773 JPXUOMLHMHDRNW-XMMPIXPASA-N 389.568 5.255 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ncccc32)cc1 1772597921 HJNXDQUIJYCGNI-UHFFFAOYSA-N 378.516 5.587 30 1 GKEF Cc1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857548806 ZWGGQWYCPAPSCP-UHFFFAOYSA-N 380.373 5.299 30 1 GKEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2Cl)cc1 1911572984 KKQQVWMCYFVKBK-CCEZHUSRSA-N 386.882 5.454 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCCCCCC=O 2356536335 JOINQTCORAPSFX-UHFFFAOYSA-N 378.685 9.344 30 1 GKEF O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2F)cc1 28520837 UYOZWSSZZAUYJI-UKTHLTGXSA-N 378.378 5.505 30 1 GKEF CCCCCCCCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1 70451047 SRGFWRMSKPVJOD-UHFFFAOYSA-N 376.537 5.783 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCc1ccc(C(=O)O)cc1 101435486 ABTUBRDNBCPVDF-UHFFFAOYSA-N 388.636 8.579 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1 103905956 LMEUOLFFQAFMGF-OHKKSBLSSA-N 397.858 5.308 30 1 GKEF C=C1CC/C=C(\C)C[C@H](OC(=O)/C=C\c2ccc(O)cc2)CC(C)(C)C[C@H]1O 205284137 UFYQOHJLZDQWEB-SVPGNINESA-N 384.516 5.171 30 1 GKEF CCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587273834 OXESYVZKARXULT-UHFFFAOYSA-N 382.298 5.406 30 1 GKEF O=C1CCC2=C1C(c1cc3ccccc3n1Cc1ccccc1)C1=C(CCC1=O)O2 1857646250 AXWZGHVAYRCPHV-UHFFFAOYSA-N 395.458 5.037 30 1 GKEF CC(=CCCc1ccoc1)CCC=C(C)CCC[C@H](C)C=C1OC(O)=C(C)C1=O 2356285618 ANZOQWIGJHLCBC-FQEVSTJZSA-N 398.543 6.964 30 1 GKEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1 2356336670 PGEHXJQIJSYLEL-CMKODMSKSA-N 392.465 5.480 30 1 GKEF C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3oc12 15256045 OXZMCBZLVUVQJT-UHFFFAOYSA-N 380.440 5.035 30 1 GKEF biogenic N#Cc1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 28529097 PFGFFYZWIZEKIM-UHFFFAOYSA-N 388.279 5.165 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 34175425 SQPQMCUHNOULQL-KRQCSNJGSA-N 398.631 6.776 30 1 GKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(O)cc(OC)cc1OC 36349584 JZJXJHMYQCSEEL-UHFFFAOYSA-N 379.541 5.905 30 1 GKEF C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@@H](O)Cc1c(OC)cc(C)c(C=O)c1O 66099045 YBMICEMJFVKQDC-JHVJFLLYSA-N 388.548 5.224 30 1 GKEF CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 85832222 STQOAAWJAVRLBL-UHFFFAOYSA-N 392.580 6.742 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO 100050194 JQVAIHWXOXBIMN-UHFFFAOYSA-N 381.669 6.489 30 1 GKEF C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1CCc1ccccc1 299826647 HLYSVKZGHQWXMO-DQEYMECFSA-N 384.604 7.418 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1SCc1ccc(Cl)cc1Cl 299828396 MYRYGTRPTLGKIT-CQSZACIVSA-N 379.308 6.143 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C\O)C[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1 299865897 OHBHGARYRYFTLG-KQUDBNGNSA-N 389.539 6.049 30 1 GKEF CC(C)c1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(O)c(C(C)C)c1 586897148 YRAYVHFVUGMRCV-UHFFFAOYSA-N 398.304 5.816 30 1 GKEF C[C@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587189182 ZCDYWNSZTNGIRY-SECBINFHSA-N 383.295 5.895 30 1 GKEF Cc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1C 587626184 QMJCPWIXUBDMAE-UHFFFAOYSA-N 382.307 6.361 30 1 GKEF CCN(CC)c1ccc(/N=C(\SC)c2c(-c3ccccc3)noc2C)cc1 1857548576 FAKKTAOMQKFMQO-FCQUAONHSA-N 379.529 5.938 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)CC1=COC(C)=O 2356610585 PXOFARYWBBMFBJ-AIDNLNPPSA-N 376.537 5.384 30 1 GKEF CC(C)CN/C(=N/c1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccccc1 5421223 PNCJEHGVWWTKCG-UHFFFAOYSA-N 395.591 5.508 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C 85541695 MECHNRXZTMCUDQ-WJDKAWGNSA-N 396.659 7.641 30 1 GKEF biogenic,in-vitro CC1=CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=CC1=O 85880040 FSCBWLVZXWNRCO-OFDWLNCBSA-N 380.572 6.846 30 1 GKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N 95556080 JFAGJKXEJFTWQQ-UHFFFAOYSA-N 397.482 5.332 30 1 GKEF CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCCCC2 103297148 CITUOMGJPZYHIM-ZVHZXABRSA-N 393.508 5.803 30 1 GKEF CC1=C(C(=O)SC(C)(C)C)[C@H](c2ccc(C)cc2)C=C(c2ccccc2)N1 169322844 ZSGWOJWFYYVXLK-FQEVSTJZSA-N 377.553 6.055 30 1 GKEF FC(F)(F)c1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(C(F)(F)F)c1 587095413 XZPQCMWQVNLDBL-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF C=C(C)[C@@H]1CC[C@H](C)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351647 GVRPNWPWNWUWQZ-RYODSPJKSA-N 380.459 5.641 30 1 GKEF CC(C)COc1cccc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587566082 SYGXLLLZHCSFHO-UHFFFAOYSA-N 389.377 5.067 30 1 GKEF CC(C)(C)OC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1 1857603224 SZBZYDVFLPQCJT-UHFFFAOYSA-N 398.503 5.045 30 1 GKEF CCCCCCCCCc1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1622634 VTWSQHUFJAHKDE-UHFFFAOYSA-N 378.512 6.665 30 1 GKEF C=C[C@]1(C)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 40866255 AZUQTQOSKRFVKV-HXUWFJFHSA-N 382.389 5.311 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC 100306959 BDRZUARQSWNWBO-UHFFFAOYSA-N 394.728 9.958 30 1 GKEF CC1=C(C)C(=O)C([C@@H](CCCCCCCCC(=O)O)c2ccccc2)=C(C)C1=O 101238428 OOTATDSSYCASTK-NRFANRHFSA-N 396.527 5.780 30 1 GKEF CCCCCCCCCCC[C@@H](CCOc1ccc(C(=O)O)cc1)SCC 169340412 RBKJZNWWUYGMJC-QFIPXVFZSA-N 394.621 7.196 30 1 GKEF CCCCCCCC1CCN(C[C@@H](O)c2ccnc3ccc(OC)cc23)CC1 206864049 MQOMMSAENHQKHD-XMMPIXPASA-N 384.564 5.349 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1)C2 299811466 XNSCEIAPPDROEG-PCCBWWKXSA-N 388.433 5.424 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1Br 299834972 UERPVFJYASLFHG-CYBMUJFWSA-N 375.287 5.458 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(C)=O)c1ccc(Cl)cc1Cl 299864259 RADNIPXKEATJTF-LJQANCHMSA-N 379.239 5.045 30 1 GKEF C=C(C)[C@@H]1CC[C@H](C)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351650 GVRPNWPWNWUWQZ-SLPQIMAISA-N 380.459 5.641 30 1 GKEF COc1ccc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)cc1 587935442 KZCDGTUUIUPQPD-UHFFFAOYSA-N 393.368 5.796 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCCC2)o1 963182754 ADIWSEFDCJTUKK-DHLKQENFSA-N 383.495 5.092 30 1 GKEF CC1=C(C(=O)CC(C)C)O[C@H](CC(=O)c2c(C)cccc2O)[C@H]2[C@@H]1CC[C@H]2C 2356585341 MNVFRLHRNDUNBN-PVFUSPOPSA-N 384.516 5.224 30 1 GKEF Fc1ccc(N2C(=S)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 254014948 BHEHJBMUWWKGNG-UHFFFAOYSA-N 391.496 6.124 30 3 GKEF CC(C)c1cccc(C(C)C)c1N/C(S)=N/CC1(c2ccccc2)CCCC1 13833507 WTPGDUVYBBFUPH-UHFFFAOYSA-N 394.628 7.143 30 1 GKEF N#Cc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1 29136260 ZDKYBAVPLKBNNV-UHFFFAOYSA-N 398.263 6.170 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 43706622 IUBZDMWVMKIBIS-NRFANRHFSA-O 399.640 5.133 30 1 GKEF Fc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCC3)cc1 96915472 ZATCAPIAFNOPKT-FSJBWODESA-N 378.497 6.403 30 1 GKEF Cc1ccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1C#N 587187736 JVMMGGPHQABVQV-UHFFFAOYSA-N 396.166 5.071 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c12 587783486 BPBMYLWFIZJGSS-FLIBITNWSA-N 386.842 5.232 30 1 GKEF CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccccc3)s2)CC1 1857750522 JIWQHKBRQGVVBE-WJTDDFOZSA-N 390.516 5.719 30 1 GKEF CCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCC 2356422230 KDRQUXQQNFOTAO-YADHBBJMSA-N 383.617 5.272 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](CO)OC1=O 2356711515 BEEJEAMNZMMOAD-DHIUTWEWSA-N 382.629 6.952 30 1 GKEF CC[C@@H](C1=C(O)O[C@](Cc2ccccc2)(c2ccccc2)CC1=O)c1ccccc1 6424543 ZVZAQLHSRCHCAG-KCWPFWIISA-N 398.502 6.077 30 1 GKEF CC1(C)OC(=S)Nc2c(Br)cc(-c3cc(F)cc(C#N)c3)cc21 13488886 RILXTHFMVLBOPN-UHFFFAOYSA-N 391.265 5.089 30 1 GKEF O=C(O)/C=N/O[C@H](c1ccc(-c2ccc3ccccc3n2)cc1)C1CCCCC1 13557873 XVMNJMATCPGKNK-CFUMORPUSA-N 388.467 5.610 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]1CC(=O)C=C(C)[C@H]1O 14491999 HOMSLHHQMMWTPW-TWXQUNJUSA-N 398.631 7.418 30 1 GKEF COC(=O)c1c(Nc2ccccc2)sc(/C(=N/O)c2ccc(C)cc2)c1C 28713207 CDXPRFUWQIEAOK-PTGBLXJZSA-N 380.469 5.122 30 1 GKEF CC(C)[C@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 43073470 DPGZQBXBTVGXHI-WIDHMTAISA-N 398.550 6.307 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(F)cc1F 44117490 AMNYMVBTPLBFCE-MDZDMXLPSA-N 393.562 7.941 30 1 GKEF CCCCS/C(=N\C(=N\c1ccc(C)cc1)c1ccccc1)N1CCCCC1 53021923 AAXNJMSQIUOKFB-MRAZZECGSA-N 393.600 6.449 30 1 GKEF Cc1ccc([C@@H]2C[C@H](c3cccs3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172215 RXZDXTGOHNWEQJ-MOPGFXCFSA-N 386.472 5.478 30 1 GKEF O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1F 95588131 WTDOLBTZIBVZEN-UHFFFAOYSA-N 384.276 5.499 30 1 GKEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccccc1Cl 95596997 SYCROXLXFQUGDV-YBEGLDIGSA-N 397.912 5.355 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O 169621838 ZLKBEACXHMFBSH-ZEQRLZLVSA-N 382.673 8.775 30 1 GKEF Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333379 GFQVIKZWRQSFLL-ISKFKSNPSA-N 387.410 5.008 30 1 GKEF C=C1CC([C@@]2(CCCOC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587345847 HFZVLWYRJHOPAY-ISKFKSNPSA-N 396.458 5.022 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OCCCC 587398820 FJVBXBMSPVBMOC-OAQYLSRUSA-N 395.499 5.200 30 1 GKEF N#CC[C@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963205231 NQFNZZNIWAEMBE-DQEYMECFSA-N 399.444 5.245 30 1 GKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccccc3)cs2)cc1OC 1857592871 XPDABUCBVGCYNQ-VPPZSHGXSA-N 379.485 5.329 30 1 GKEF O=C(O)c1ccc(NN=C(c2ccccc2)c2ccc(Br)cc2)cc1 2356835269 KQDLOTYYGKAOTN-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CCCC2=O)C(C)(C)CCC1 27878197 BMBNFCAHRGTGIM-YGZQQNJTSA-N 378.556 6.767 30 1 GKEF Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2C 43023008 GJUAHVLWKLUKCV-JOCHJYFZSA-N 398.909 6.034 30 1 GKEF CCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1 43705740 UHSPSWKQELNGSB-UHFFFAOYSA-N 389.624 7.692 30 1 GKEF CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1=C(O)CC(C)(C)CC1=O 101200487 KAMDIIIPENAEEL-NRFANRHFSA-N 394.511 5.569 30 1 GKEF C=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O 199771964 UQGDJLWBQWNNEY-PKTZIBPZSA-N 376.581 6.215 30 1 GKEF C=CCc1cccc2nc(-c3cc(-c4ccc(C)o4)nc4c(Cl)cccc34)[nH]c12 587083531 YQRYTWSDWQAKNZ-UHFFFAOYSA-N 399.881 6.728 30 1 GKEF CCCN(CCC)C[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188269 AJMJZJFACZQZCN-RPBOFIJWSA-N 375.560 5.147 30 1 GKEF CCCCCCCCOc1ccc2c(Nc3cccc([N+](=O)[O-])c3)ccnc2c1 1857577627 ZQLIUZKTTHSIBS-UHFFFAOYSA-N 393.487 6.626 30 1 GKEF C[C@H]([C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356456746 PASHMLVQDFOJIR-XXDDTZLGSA-N 383.620 5.721 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356797489 NZHOXFFHBVVFNU-FHTQBPMKSA-N 398.631 6.200 30 1 GKEF C=C[C@@]1(C)C[C@](O)(/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 14823587 HCOOKCZGEUCPPN-CONWTENOSA-N 394.511 5.709 30 1 GKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OC)c3)ccc21 64539402 QHVLFQQJRUWTDN-UHFFFAOYSA-N 392.543 5.705 30 1 GKEF O/N=C(\CSc1ccc(C(F)(F)F)cc1)c1cc(Cl)sc1Cl 95575684 WHXDOOFFZBZSNK-VXLYETTFSA-N 386.247 6.044 30 1 GKEF CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1 95577657 UTPHQVHYYWPKCH-WGOQTCKBSA-N 375.472 5.267 30 1 GKEF CCOC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1 169346521 SFTCCJGYOUXQOK-MUAYPFOZSA-N 397.858 5.048 30 1 GKEF COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O 1857768396 YPSKYNKEQAAUJV-HAHDFKILSA-N 376.455 6.338 30 1 GKEF C=C(CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C)[C@H](COC(C)=O)OC(C)=O 2356545892 RJMWYUFASKXSRF-WMTXJRDZSA-N 390.564 5.761 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=CCOC(C)=O 2356651755 AORYFYLFZDBOMS-IRMYBRCSSA-N 376.537 5.228 30 1 GKEF C[C@H](C=CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356800040 PPTZQYHPGFMZNH-REEZCCHISA-N 398.631 6.488 30 1 GKEF N#Cc1ccc(Nc2nccc(Oc3ccc(OCc4ccccc4)cc3)n2)cc1 96923775 SKQUAEBSRKYGMF-UHFFFAOYSA-N 394.434 5.463 30 1 GKEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc(/N=N/c2ccccc2)cc1 169686839 BFQNGOFGQJAOFH-FNXKMIFFSA-N 397.507 7.009 30 1 GKEF Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1 299845061 HPVHORCFAJLLQP-NKKJXINNSA-N 398.554 5.013 30 1 GKEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627698 IUVRVOHCJCZYMA-UHFFFAOYSA-N 399.250 5.652 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@@H](c1ccc(Cl)cc1)N2 587909511 YHVGCDPBDARVRE-QFIPXVFZSA-N 394.301 6.111 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCN2C(=O)OC(C)(C)C 587911209 NRJWZDTZSRCEBY-UHFFFAOYSA-N 383.875 5.046 30 1 GKEF CCCCCCCCCC[n+]1csc(CCOCCCCCCC)c1C 653697821 MOUKMDIJGYQVDP-UHFFFAOYSA-N 382.678 7.014 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356447990 LODVZNAZFNRTCG-DZCCDHAISA-N 376.537 5.226 30 1 GKEF CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@@]12C 2356495840 HHRXHLXZXPRKOE-PTXKTESHSA-N 383.620 5.865 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@@H](OC)CC1=COC(C)=O 2356610588 PXOFARYWBBMFBJ-XARADAHVSA-N 376.537 5.384 30 1 GKEF CC(C)CCC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766424 VQSVDKLJGCRXCE-XMMPIXPASA-N 396.552 6.358 30 1 GKEF Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)nc(/N=C/c2ccccc2)n1 17261212 USNSTUWNPYHROR-MFKUBSTISA-N 385.854 5.920 30 1 GKEF CCCCCCCCCCCCCCN[C@@H]1CCCC[C@H]1CP(=O)(O)O 36178379 YNUQWTWRORYOFY-LEWJYISDSA-N 389.561 6.014 30 1 GKEF C=CCc1cc(C(=O)CCCCCCCCC)c(O)cc1OCCCCC#N 42784703 BLHKXAWGQVESIE-UHFFFAOYSA-N 385.548 6.517 30 1 GKEF Cc1ccc(/C(=N/O)N2c3ccccc3CC[C@H]2C)c(Oc2cccc(F)c2)n1 72184546 DTNBDGQFLMLPQZ-ZLXSMEDCSA-N 391.446 5.299 30 1 GKEF C[N+]1(CC2CC2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505047 AINYDMAWYSRABK-LGDKYPPGSA-N 385.575 5.684 30 1 GKEF CC1(C)CC(=O)[C@@H]2C(=Nc3ccc(C#N)cc3N[C@@H]2c2c(F)cccc2Cl)C1 169722081 SKZLVJLPMKLFJG-LEWJYISDSA-N 395.865 5.595 30 1 GKEF Cc1cc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586879903 UKOGUSQZCFZAAK-UHFFFAOYSA-N 387.826 5.429 30 1 GKEF CCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601064 QIAWUUKSIFSYMT-RDGATRHJSA-N 396.527 6.643 30 1 GKEF COc1c(-c2ccc(F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626777 XFYMFMHMIQYOKQ-UHFFFAOYSA-N 395.249 6.159 30 1 GKEF Cc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1 1772642087 QSBXBWLYHBWPAZ-KPKJPENVSA-N 398.893 6.836 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C(=O)OC)CC1 2356508610 KCRZTXLUSQNUBI-XMMPIXPASA-N 384.604 7.642 30 1 GKEF CCCCCCCCCCCCC[C@](C)(C(=O)O)[C@@H](CC(=O)OC)C(=O)O 2356668635 WSXUSHHXAUPRLY-UWJYYQICSA-N 386.529 5.042 30 1 GKEF N=C(N)c1ccc2cc(C#Cc3cccc(OCc4ccccc4)c3)ccc2c1 28975681 VSJIPBGSHMTXOW-UHFFFAOYSA-N 376.459 5.103 30 1 GKEF Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3=CCCCC3)nc2)c[nH]1 64559499 YDZGUDIZQCOVAJ-UHFFFAOYSA-N 377.850 5.783 30 1 GKEF C/C(=N\OCCN)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1 72109227 SGHMFOPFSUYWJH-LGJNPRDNSA-N 394.862 5.077 30 1 GKEF CC1=N[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4CC[C@@]32C)CC1 255234377 MIMZOPGRBINHSA-AHYACGCLSA-N 381.604 6.394 30 1 GKEF C/C(=N\Nc1nc(-c2ccc(Br)cc2)c(C)s1)c1ccccn1 299824504 HJWGKIGUMZLSQD-SRZZPIQSSA-N 387.306 5.112 30 1 GKEF N#Cc1cc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cc1C(F)(F)F 587049135 LJFOTRXRQWQIQQ-NXEZZACHSA-N 396.199 6.031 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@@H](C(C)(C)S)CC[C@@H]4C)-c1ccccc1C2=O 587102361 OIDPWJHDCCAJEQ-UGSOOPFHSA-N 387.548 6.444 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3cccs3)n2)cc1 587921039 SRZCTKGATFCOCS-UHFFFAOYSA-N 392.867 5.527 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1[N@@]2Cc1ccccc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c1ncc(-c2ccco2)o1 34803488 RZGSPAWMLKONHZ-KTKRTIGZSA-N 399.575 8.155 30 1 GKEF in-vivo CCCCCCCC/C=C/CCCCCCCCO[C@@H](C(C)=O)[C@H](O)CO 43226636 JVZYCRIMJHGJCC-AAPCUUHVSA-N 384.601 5.351 30 1 GKEF CCCCCCCCCCO[C@H](c1cccc2ccccc12)P(=O)(O)O 44388435 UYVBTXDBWASNCD-NRFANRHFSA-N 378.449 6.173 30 1 GKEF N#CCCN(Cc1coc(-c2ccc(Br)cc2)n1)C1CCCCC1 72185115 LZXOPQUZNYTPRH-UHFFFAOYSA-N 388.309 5.152 30 1 GKEF CCCCCCCCCCCCN1C(=O)c2cnccc2[C@]1(O)c1ccccc1 73164616 AJPVGCQQDKFJQF-RUZDIDTESA-N 394.559 5.652 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC[C@@H](C2=CC(=O)OC2)OC1 139336876 LEUKEKPXZKTBGM-COYNGRQVSA-N 384.560 5.764 30 1 GKEF N#Cc1cc2nc(-c3cc(F)cc(Br)c3)[nH]c2cc1C(F)(F)F 587161559 WJKAYRREHXILFO-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF CCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821382 UOEQLXYJUXTFFY-CRAIPNDOSA-N 384.377 6.694 30 1 GKEF O=C(/C=C/c1ccc(OCCCCCCN2CCCC2)cc1)c1ccccc1O 1857546760 QBQGJVIEKYYGBJ-DTQAZKPQSA-N 393.527 5.323 30 1 GKEF CCOc1ccc(/C=C2\CCc3c([nH]c4ccc(Cl)cc34)C2=O)cc1OCC 1857572601 LQLOAVXZPSCQAE-RVDMUPIBSA-N 395.886 5.831 30 1 GKEF Cc1csc(N/N=C(/C=C/c2cccc3[nH]ccc23)c2nc3ccccc3[nH]2)n1 1857587055 BVQYQEUMPXLDGJ-RVHUYRDYSA-N 398.495 5.339 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 2356404972 CMGONSOWZSKMAU-JMTDQOONSA-N 378.512 5.354 30 1 GKEF CCCCOC(=O)C(C)=C1CCC(C)=CCC[C@@]2(C)O[C@H]2CCC(C)=CC1=O 2356606810 FNCMDYBFTFMYRR-LADGPHEKSA-N 388.548 5.620 30 1 GKEF C=C1[C@H]2C[C@@H]([C@@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)CCc1ccccc1 2356629090 QEPSIOZSPBOERY-NEMUNFNQSA-N 398.543 5.113 30 1 GKEF CCN(CC)CCOc1ccc(Cl)cc1O/C(=C/c1ccccc1)C(C)=O 1846794 DNLGSDGKQPIXNJ-RCCKNPSSSA-N 387.907 5.070 30 1 GKEF CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)O)n1C 36424261 BFVMMSQKTYYTMS-UHFFFAOYSA-N 376.481 5.213 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1)C2 49071516 XNSCEIAPPDROEG-HBMCJLEFSA-N 388.433 5.424 30 1 GKEF CCCCCCCCCCCCCCCNCC1CCN(CCNC=O)CC1 49872343 YSAOCUUFWVJZIM-UHFFFAOYSA-N 395.676 5.125 30 1 GKEF CCCC[C@@H](CC)C[C@H](CCCCC(=O)NO)CC(=O)Nc1ccccc1 95558555 PHPVFHDMAAPRFZ-MOPGFXCFSA-N 376.541 5.304 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3cccc(C)c3)c2O)O1 95591094 MCBNCVNUTQRVIO-LEYIMRRPSA-N 388.507 6.507 30 1 GKEF CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(C#N)cc1 169304872 IUWGNUMMWHODLV-UHFFFAOYSA-N 384.907 5.222 30 1 GKEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 587187753 KRLIDXVYQXCIKK-VIFPVBQESA-N 394.194 5.638 30 1 GKEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587628494 UGAGRXQXDSMXDR-VIFPVBQESA-N 383.295 5.895 30 1 GKEF C[C@@H]1CCC([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 2356745578 LGMIOFBBNYCMNF-BBQCXKHLSA-N 395.631 6.642 30 1 GKEF CCn1c(O)c(C(C)=Nc2ccc(Nc3ccccc3)cc2)c(=O)c2ccccc21 2356846841 OQXVGEQLZZSVOO-UHFFFAOYSA-N 397.478 5.611 30 1 GKEF O=C(Cn1c(C(=O)/C=C/c2ccco2)nc2ccccc21)c1ccc(Cl)cc1 5596399 HBMIPQUAAYBAAT-VAWYXSNFSA-N 390.826 5.062 30 1 GKEF C#CCCCCCCC#CCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 15149710 QZUXALJNAXJSNC-RPWUZVMVSA-N 388.592 5.789 30 1 GKEF biogenic C=C[C@@H](c1ccccc1)[C@@H]1C(=O)C[C@@](CCC)(CCc2ccccc2)OC1=O 18086449 VFCHVPBTEPFPKS-QQKQFIJSSA-N 376.496 5.260 30 1 GKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCc2ccccc2)c1 27725316 HZRGVXHKYQFLAJ-QFIPXVFZSA-N 383.535 5.201 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)COCC 49694757 PGHVBLIRCHESKV-UHFFFAOYSA-N 397.600 5.149 30 1 GKEF in-vivo O=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1 82151497 SMEBACYFJVYSOY-ZHACJKMWSA-N 381.244 6.151 30 1 GKEF C=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccc(Cl)cc1 95573797 GBHOPUBPDUOXEU-QTZOHWOPSA-N 389.326 6.134 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccc(CCC)cc1 95577796 PQEYCRWKPSLBSE-DEOSSOPVSA-N 389.624 6.490 30 1 GKEF CCCCCCCCC#Cc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 103040581 UOTXEFNGXOLCAH-MKPDMIMOSA-N 382.656 7.301 30 1 GKEF CCCCCCCCCCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 163066393 VTLFVTRWOAUEQQ-UHFFFAOYSA-N 392.587 7.674 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]21C 255269604 TTXJJFWWNDJDNR-HUYZQSHGSA-N 382.632 7.373 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2ccccc2)c1Cl 587899319 BDVYLLUUWIXFII-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF CCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CCCC1=O 12419513 QQXUBOZYLLNJBB-HIXSDJFHSA-N 382.504 5.224 30 1 GKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CC(C)CC2=O)C(C)(C)CCC1 27894801 CKRFYLXVVYCLPX-JQNDHYCFSA-N 392.583 7.013 30 1 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 38331388 AJWONNNXQUONDT-UAJHHUEASA-N 380.616 7.149 30 1 GKEF in-vitro Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2cccc3c2CCCC3)n1 72185417 AFXOIAFMUYQKAQ-UHFFFAOYSA-N 393.512 5.048 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=CC1=O 85802435 FTQDYUVYWGKMPO-FPFQZNTGSA-N 380.572 7.157 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@H]1CCCC[C@@H]1O 95602472 AELCOSUSTTWHAV-ROUUACIJSA-N 390.597 5.535 30 1 GKEF CCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccc(O)cc1 103258189 BMBKEUOMPJBBBG-DEOSSOPVSA-N 391.640 6.367 30 1 GKEF CCCCCCCCC[C@@H](C)c1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099369 GIFIYDIAPWLHOX-LJQANCHMSA-N 399.578 7.999 30 1 GKEF Cc1cccc([C@]2(C[C@H](C)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569414 KWTWJXBLNQUWSM-WVBBGBOVSA-N 399.446 5.108 30 1 GKEF N#C[C@@H](c1ccccc1)[C@]1(C2CCCC2)NCCc2cc(-c3ccccc3)ccc21 962674819 YUFBBPCNPRKTQH-WUFINQPMSA-N 392.546 6.192 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC=C(C)CCC=C(C(=O)OC)CCC=C(C)CC1 2356388154 UGPZTMLTAVKOQT-XMMPIXPASA-N 384.604 7.642 30 1 GKEF CC1(C)CCC2=C(C1=O)C1=CC[C@@H]3[C@]4(C)CC(=O)CC[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 2356401647 LDCJATJEGVAOGI-RWCFXCBYSA-N 394.599 6.594 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC 2356651643 VFOQFRUZYWWDLL-QHCPKHFHSA-N 398.628 7.133 30 1 GKEF C=CCc1cc(/C=N/Nc2ccccc2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 43016923 UUWUQSJNVRTNRN-YZSQISJMSA-N 384.479 5.668 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCc1ncc(-c2ccccn2)o1 43450333 KUQACEHIAUVXLU-KTKRTIGZSA-N 396.619 8.317 30 1 GKEF CCCCN/C(=N/Cc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1 73156075 KADHZYCVSZHNTR-UHFFFAOYSA-N 399.391 5.328 30 1 GKEF CC(C)c1ccc(NC(=O)/C=C/C(=O)c2ccc(C(C)C)cc2C(C)C)cc1 95589869 BXGBLPDWIFYHPH-BUHFOSPRSA-N 377.528 6.434 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCC 136840058 RLCPPUWUVWSWRU-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF C=CCc1cccc2nc([C@@H](CCC)NC(=O)c3cc4ccccc4s3)[nH]c12 587034745 KTEJXXOMGKWTDM-GOSISDBHSA-N 389.524 5.777 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(COc4ccccc4Cl)o3)coc2c1 587278263 LUAJLJCNLGMMLY-UHFFFAOYSA-N 377.783 5.361 30 1 GKEF Cc1c(-c2cc(F)c(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625725 JQSQFYAICRBRNX-UHFFFAOYSA-N 397.240 6.598 30 1 GKEF CCCCCCCCOc1ccc([C@]2(C)NCCc3ccc(F)c(C)c32)cc1 962150353 ZCJUKZOAESNNJI-VWLOTQADSA-N 383.551 6.283 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(C)cc1 1772626556 ITGJUJNSFCLURD-MCCODWFKSA-N 393.615 7.459 30 1 GKEF C=CCOc1c(OC)c(-c2ccc(O)cc2)cc(OC)c1-c1ccc(O)cc1 1857753924 LEAUDGUUHXFBEG-UHFFFAOYSA-N 378.424 5.014 30 1 GKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356332267 CKQHQYJORUBIMM-PKNCJAFDSA-N 396.659 7.475 30 1 GKEF CCCCCCC[C@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 14263224 SGCKZCSGHFPYCB-GHTZIAJQSA-N 387.564 6.164 30 1 GKEF C=CCOc1ccc(-c2nc3n(c2-c2ccc(OCC=C)cc2)CCS3)cc1 34079730 XKKSMWZNILDVME-UHFFFAOYSA-N 390.508 5.452 30 1 GKEF COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1 45298539 MWHHDUJJHWEWSZ-UHFFFAOYSA-N 380.451 5.120 30 1 GKEF CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O 102182088 IEXIHWCBQMQDHC-KEIUHOJNSA-N 392.668 9.005 30 1 GKEF C[C@]12CC[C@@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253633584 HQCZIACCVMWDJB-HCCHOOOTSA-N 376.540 5.556 30 1 GKEF N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622421 MVTXDFFHYAWYBS-UHFFFAOYSA-N 389.615 5.138 30 1 GKEF CCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812979 MJEOHMURZXTBHU-HRAATJIYSA-N 398.404 6.868 30 1 GKEF C=C1CCC=C(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)CC(C)(C)C[C@@H]1O 2356519972 UFYQOHJLZDQWEB-VXKWHMMOSA-N 384.516 5.171 30 1 GKEF CC(C)[C@H](O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356542331 XZBWZYZNSSLIRV-YYMXFSSOSA-N 398.631 6.344 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 2356765989 CKDPEAINBFYEHJ-RLNHPLBCSA-N 394.555 5.668 30 1 GKEF Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)O 13780366 QKNQOBXZFQCDNG-SRZZPIQSSA-N 375.449 5.132 30 1 GKEF N#C[C@](c1ccccc1)(c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1 35246408 KMKBUNVVOGGALB-RUZDIDTESA-N 386.926 5.794 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@@H]1CCCC(=O)O1 85831117 QMWWHIYRYXABJH-RUZDIDTESA-N 394.684 8.904 30 1 GKEF biogenic COc1ccc(Sc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1 95771653 NNVZLGMZTLGESR-UHFFFAOYSA-N 378.428 5.109 30 1 GKEF C=C(C)[C@@H](C#N)OC(=O)CCCCCCCCCCCCCCCCCCC 102184722 QRRHXDDYKWYHPW-XMMPIXPASA-N 391.640 8.040 30 1 GKEF Cc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc(Cl)cc4)nc3N)cc2c1 299833676 IBKUUXLRTFUYCR-YSURURNPSA-N 396.281 5.178 30 1 GKEF Cc1c(F)ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587109205 COODSFHEPAYWHO-UHFFFAOYSA-N 376.275 5.639 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3cccc(C#N)c3)c1)CC2=O 587467106 CJHWODZLCLNFLG-DEOSSOPVSA-N 383.447 5.590 30 1 GKEF N#CC[C@@]1(c2cc3cccnc3s2)NCCc2cccc(-c3ccccc3)c21 962667516 NEGBJHJPGZPKLA-DEOSSOPVSA-N 381.504 5.266 30 1 GKEF CCCCCCCCc1cn(C/C=C(/C)CC/C=C(\C)CCC=C(C)C)nn1 1857773065 XMMCTZLWMRYYDF-UHIDHRHJSA-N 385.640 7.600 30 1 GKEF CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC 13812985 WCNVEOXERDZIOX-UHFFFAOYSA-N 398.260 5.020 30 1 GKEF C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](COC(C)=O)OC(C)=O 14655180 FKUXBFQXDAAQNC-YOSAUDMPSA-N 396.612 6.477 30 1 GKEF biogenic Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 45254229 QLJDJLUSVJGILP-DNTJNYDQSA-N 382.703 6.216 30 1 GKEF CCCCCCCCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12 49710148 GQNJTQPKRWLIAB-UHFFFAOYSA-N 389.971 5.947 30 1 GKEF COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2cccc(Cl)c2)c(OC)c1 49808316 DHYPWELNRRGYCA-ZRRRIMNBSA-N 379.239 5.082 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 101990888 WQMRPCPDTDGHQH-VMGZFNEASA-N 389.326 5.872 30 1 GKEF CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C 166161402 KLOIQEXOEVJBFB-GRGOHXHGSA-N 386.576 5.722 30 1 GKEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 238756996 JQXIJBRABLACIG-FYGBFIRESA-N 394.467 5.423 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 253632800 CCZFRRDGJIMVHP-SQQNRHOESA-N 390.564 5.618 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587092005 QKHXEWUYNBPBQB-UHFFFAOYSA-N 395.303 5.437 30 1 GKEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1-c1ccc(Cl)cc1 587637910 GMSMPWQQAOSOKY-UHFFFAOYSA-N 389.842 5.466 30 1 GKEF CCCCCCCCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587809607 AQWVGRUYBHJUPM-FOIQADDNSA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1CNCc1cccs1 587920749 MXWAASWHRQABIF-UHFFFAOYSA-N 381.928 5.408 30 1 GKEF C#Cc1ccc2c(c1)C1=C(C2=O)[C@H](c2cccc(O)c2)Sc2ccccc2N1 1857595891 LMPGRCDOCZUJTB-DEOSSOPVSA-N 381.456 5.240 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356733176 CJOXXTDBRYSHFY-WRUJZFPBSA-N 386.576 5.746 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2c1CCCC2 40934280 RIWVQFSZYQSWCS-QOCHGBHMSA-N 388.602 5.484 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)OCC 42804841 RHNGQCYNVQTUBY-OAQYLSRUSA-N 399.616 5.288 30 1 GKEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1cccc(Cl)c1 95595280 LJEQRPJIKLHZNZ-YBEGLDIGSA-N 397.912 5.355 30 1 GKEF CC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1 200111455 SQRYUJGAQGHMFN-UHFFFAOYSA-N 395.510 5.371 30 1 GKEF COc1ccc(Cl)cc1C#CCc1c(Br)ccc(Cl)c1F 587916805 VGMUWDBLVTULIL-UHFFFAOYSA-N 388.063 5.498 30 1 GKEF C=CCNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1 653687063 DYASTMACGFNKFK-UHFFFAOYSA-N 395.466 5.576 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nc2c(s1)CCCC2 963199534 CATZRBANDXRWQY-GMAHTHKFSA-N 385.536 5.234 30 1 GKEF O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1cccc(Br)c1 1857617780 JHOYKMSYQDQSMJ-CSKARUKUSA-N 391.264 5.817 30 1 GKEF C=C[C@]1(C)C[C@@](O)(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464978 HCOOKCZGEUCPPN-JWQCQUIFSA-N 394.511 5.709 30 1 GKEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CCOC(C)=O)COC(C)=O 2356473886 UOSHFIFNOGCKFM-QMTRIVCPSA-N 388.548 5.394 30 1 GKEF CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F 28571099 FIXFKUDATBTRAZ-UHFFFAOYSA-N 389.405 5.046 30 1 GKEF CCCCCCCCCCCC[S@@](=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 43356694 KKPVHUBDLYGUIF-NHEZYTHKSA-N 399.685 5.690 30 1 GKEF CCC(C)(C)c1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 66074523 JWYGLQPJXUFCTO-UHFFFAOYSA-N 392.458 6.080 30 1 GKEF C/C(COc1ccccc1)=N\N=c1\[nH]c(-c2ccc(C(C)(C)C)cc2)cs1 95579183 LTOZSXUUSXNHIH-LFVJCYFKSA-N 379.529 5.396 30 1 GKEF FC(F)(F)C1(C(F)(F)F)[C@H]2CC[C@]3(CC(F)(F)C(F)(F)S3)[C@@H]1C2 105517120 UHMGZMSZRULRFR-ACZMJKKPSA-N 376.259 5.631 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)O)o1 138342855 VIAGKGWEEIQNFP-MDZDMXLPSA-N 378.553 7.394 30 1 GKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255253580 OIMXTYUHMBQQJM-UYQPXPTOSA-N 392.627 7.459 30 1 GKEF C=CCc1cccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12 587138919 VUTWJUNIYOCIRX-UHFFFAOYSA-N 390.389 5.602 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822786 MKBXEZGJGKRYSL-LUQKVYGDSA-N 396.388 6.478 30 1 GKEF CCCCCCCCC(=O)Nc1ccccc1[C@@]1(C)NCCc2c(C)ccnc21 963083704 DIANEDZPLKIITP-RUZDIDTESA-N 393.575 5.488 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(OC)c(CC=C(C)C)c2)c(OC)cc1O 1857542307 DUPGBBYGFDZHDV-ZRDIBKRKSA-N 392.495 5.543 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)[C@H]1C(=O)CC[C@@H](O)C1=O 2356470704 DIZDLUFZVXBGIT-PKTZIBPZSA-N 392.580 5.502 30 1 GKEF N#Cc1ccc(Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 72136490 UUKMLVLBCSKLKE-UHFFFAOYSA-N 381.460 5.656 30 3 GKEF N#Cc1ccc([C@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 6574926 RRYWMCNGHAUCNY-AXARPADDSA-N 383.495 5.220 30 1 GKEF C/N=C(/S)[C@]1(c2cccnc2)CCCC/C1=C\C=N\OCc1ccc(F)cc1 13590001 ZUXRGZZTGUJCBX-UONJDHPNSA-N 397.519 5.120 30 1 GKEF C=CCN(C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C 45393191 PNNVERCYMYMRRV-UHFFFAOYSA-N 375.516 5.390 30 1 GKEF CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O 49872282 KFTALYXDAWXLJE-UHFFFAOYSA-N 378.509 5.672 30 1 GKEF COc1ccc(C(=NNc2ccc3ccccc3c2)c2ccc(OC)cc2)cc1 68581842 MEKBUXXFSVYSBU-UHFFFAOYSA-N 382.463 5.722 30 1 GKEF biogenic CCCCCCC/C=C/c1c(-c2ccc(O)cc2)noc1-c1ccc(O)cc1 84690592 QCCVIOTUBIQQAM-CMDGGOBGSA-N 377.484 6.794 30 1 GKEF Cc1ccc(C/N=C\c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1 150338662 RYQXNVNRWDONGY-UKWGHVSLSA-N 377.669 5.217 30 1 GKEF aggregator C=Nc1c(N(C(C)=O)c2ccc(Br)cc2)c(O)c2ccccc2c1O 169686955 BCQCCAIJSJIAMS-UHFFFAOYSA-N 399.244 5.030 30 1 GKEF CSc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)cc1 169721916 CIUNNRORUROBEK-YRISNDGFSA-N 388.492 5.040 30 1 GKEF CCCCCCCCCCCCC/C=C/CC[C@H]1O[C@@H]1C(=O)N[C@H](C)CO 238747523 WFDZAQUSOQZZAS-ZCKNUSKKSA-N 381.601 5.288 30 1 GKEF CCCCCCCC/C=C\C=C\CCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 238759340 DJAMNFKMIMRSJC-OTIYDGAGSA-N 390.564 5.905 30 1 GKEF CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O 238784859 XQNWNUVNDFXTBX-WZUSAPNISA-N 390.652 8.781 30 1 GKEF C#CCOc1ccc(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)cc1 587563573 UYPVIWHVVDEXFY-UHFFFAOYSA-N 381.460 5.519 30 1 GKEF COc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1 587625259 DTNOVSOSBHYCLF-UHFFFAOYSA-N 384.279 5.753 30 1 GKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1F 587626563 XFFVHCCAXACPKQ-UHFFFAOYSA-N 386.270 6.192 30 1 GKEF CCCCCOc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br 587953688 QMXVXIHRMJCCBM-UHFFFAOYSA-N 383.289 5.294 30 1 GKEF CCCCCCCCCCCCCCCC=CC(=O)C[C@@H](O)COC(C)=O 2356304528 NLXNQLZUOMHEHB-HSZRJFAPSA-N 382.585 5.907 30 1 GKEF N#CCCCCC[C@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21 13902887 ZCAWQYPULFAEEX-AREMUKBSSA-N 395.506 5.714 30 1 GKEF CC(=O)C1=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C)C4(C)C)CC3=CC[C@]12C 38988229 PFPVVTHAALEJBE-YIVIGHCGSA-N 381.604 5.951 30 1 GKEF O=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O 66076542 FZGREZXJUXEWOQ-DAFODLJHSA-N 389.593 5.086 30 1 GKEF CCCCCCC[C@H](C/C=C/CCC(=O)Nn1cc(CC)c2ccccc21)OC 98084995 WHHZXEJMALIVOZ-XBFAEUMISA-N 398.591 6.376 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1C(F)(F)F 587913880 MIDHOTQFOCNWLA-UHFFFAOYSA-N 389.598 5.530 30 1 GKEF CC(C)C#CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356481245 JMVXLAWGZXLISM-ILFYRDGGSA-N 384.648 6.692 30 1 GKEF CCCCCCCCCCCC(=O)N[C@@H](COC)C[C@@H](O)c1ccccc1 43362078 XJGFOHBSTXKVDW-FGZHOGPDSA-N 377.569 5.162 30 1 GKEF CCCCCCC/C=C(\C(=O)CCCCCCCC(=O)OC)c1ccccc1 43617307 WRLRXIDJAVKIDO-NMWGTECJSA-N 386.576 6.903 30 1 GKEF CCCCCCCN(CCCCCCC)CCNc1cc(C)nc2ccccc12 49722908 BJJNCGIEHJZSOJ-UHFFFAOYSA-N 397.651 7.198 30 1 GKEF COc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 73240234 VLVKGPWGOUGZLI-HMAPJEAMSA-N 375.453 5.543 30 1 GKEF C#CN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C 96142454 RLECOVQTJXSTIO-ROUUACIJSA-N 381.560 5.933 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118938976 AZMNTBRRXKTGOB-SAMNVRAISA-N 381.560 5.825 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 255219869 INDVLXYUCBVVKW-BWIHKXGPSA-N 398.675 7.555 30 1 GKEF N#Cc1cc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2cc1C(F)(F)F 587145597 NVZXVKNYRMUNCW-UHFFFAOYSA-N 399.322 6.066 30 1 GKEF C=C(C)COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587591703 DMVQCBVQYUTENZ-ZJSXRUAMSA-N 388.419 5.050 30 1 GKEF Cc1c(-c2c(F)cc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625530 DJVMYGKGCMDLLB-UHFFFAOYSA-N 397.240 6.598 30 1 GKEF CCn1c(-c2ccccc2)c(-c2[nH]c3cc(F)ccc3c2C#N)c2ccccc21 587636124 RILDVKIOTJLDCH-UHFFFAOYSA-N 379.438 6.487 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2=CCCC2)cc1 587883309 FSVJOGQFSWQNMC-UHFFFAOYSA-N 384.306 5.271 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(Cl)c1 587902317 QSMYIXLGHPNZGN-UHFFFAOYSA-N 392.282 5.749 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(OCc2ccccc2)c(F)c1 587916656 QPMUKRPMNVHNGE-UHFFFAOYSA-N 380.846 5.661 30 1 GKEF N#Cc1ccccc1Oc1ccccc1[C@H]1c2c(F)cccc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c1ccccc1 2356757125 RRBUVKVCPPYRAS-UBMUWRQFSA-N 388.551 5.301 30 1 GKEF C=C1CC2(C[C@@H](c3ccccc3Cl)O[C@H](c3ccccc3Cl)C2)OC1=O 1613089 ZWQMKUQWBAAFDT-OALUTQOASA-N 389.278 5.828 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(Cl)cc12 38158701 JEQVYBWGHSSUFJ-UHFFFAOYSA-N 391.939 6.634 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 103521010 DDRZEYCFJSWXHB-QWODIWHTSA-N 385.479 5.613 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2c1cncc(F)c1)[C@H]1C[C@@H]1C1=CC(=O)CC[C@@]13C 142289772 FKVIPDWEMASMFT-VXJRGYGCSA-N 377.503 5.602 30 1 GKEF CC1C[C@@H]2C(=NO)[C@@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169324404 WQMRPCPDTDGHQH-DFPAAKETSA-N 389.326 5.872 30 1 GKEF C=C1CC([C@]2(C3CCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587356440 QJNPAVLJEXLWPQ-VWNXMTODSA-N 378.443 5.395 30 1 GKEF CCCCCCCCCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587562337 XGEZMRHVQUPWRG-UHFFFAOYSA-N 387.568 6.460 30 1 GKEF Cc1cnc([C@H](CC(=O)O)c2cc(Cl)cc(-c3ccccc3C#N)c2)s1 1772625755 OISRSVBVKSJSLS-GOSISDBHSA-N 382.872 5.250 30 1 GKEF CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 2356424469 PEKZTKWPHQWTIM-UHFFFAOYSA-N 392.495 5.717 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CC(=O)OC 2356522536 KMEQUVNVNHTHSM-MQFRRQCYSA-N 376.537 5.228 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3ccccc3C)=CN2Cc2ccccc2)cc1 199716170 MNWVHXLTFSFJLQ-RUZDIDTESA-N 383.491 5.561 30 3 GKEF COC1(c2cc(Sc3ccc(/C(C)=N/O)cc3)cc(F)c2C)CCOCC1 27306634 MZYJSHZXTYDGIB-HZHRSRAPSA-N 389.492 5.136 30 1 GKEF N#Cc1cnc2ccc(NC[C@H]3CCCO3)cc2c1Nc1ccc(F)c(Cl)c1 36177421 ZMRAQUWHRWESKS-MRXNPFEDSA-N 396.853 5.233 30 1 GKEF O=C(/C=C/c1ccc(SCCCCCN2CCOCC2)cc1)c1ccccc1 40916351 JQAZGBPOUAJVEX-SDNWHVSQSA-N 395.568 5.177 30 1 GKEF Cc1cc(C)c(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)c1 68574351 SIWVIRBSKLNRSI-UHFFFAOYSA-N 381.238 5.224 30 1 GKEF biogenic N#Cc1ccc(Oc2ncccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587518979 RVLPRKQTFGXSNL-QHCPKHFHSA-N 396.446 5.331 30 1 GKEF CC(C)(C)c1[nH]c2ccc(C#N)cc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522400 FSZOIIDETPERCG-QFIPXVFZSA-N 398.506 5.922 30 1 GKEF CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@@H](N)CO 1857536944 RHRCZYNLIQGTSZ-QFIPXVFZSA-N 384.649 5.416 30 1 GKEF CCCCCCCN1C=CC(=CC=C2C(C)=Nc3ccccc32)c2ccccc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c1c(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)ccc2[nH]ccc12 40952614 UHVOJNPWRWKQSP-UHFFFAOYSA-N 398.466 5.425 30 1 GKEF CCCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)O)cc21 43543999 CLCBSGXRBWEMTE-QGZVFWFLSA-N 399.962 7.387 30 1 GKEF CCCCCCCCCCCCCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1 43640846 JJXAYYULYPABQU-XUZZJYLKSA-N 375.597 6.268 30 1 GKEF O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574867 VVXNLHBMLZIHFX-UHFFFAOYSA-N 379.275 5.118 30 1 GKEF biogenic COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c2c1C=CC(C)(C)O2 84653995 WKLPBLLDJFVEGL-RVDMUPIBSA-N 396.486 6.443 30 1 GKEF C=C(CC/C=C1\CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 255272729 VDLHLHQWKDREBM-VMLMXJRYSA-N 398.631 6.201 30 1 GKEF C=CCc1cccc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c12 587060211 GBZDXCCPKZBAGA-UHFFFAOYSA-N 395.893 6.827 30 1 GKEF C[C@H](C#N)c1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 587187752 KRLIDXVYQXCIKK-SECBINFHSA-N 394.194 5.638 30 1 GKEF C[C@]1(c2ccccc2N=[N+]=[N-])c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194132 SORSZYRJWZODPY-DNQXCXABSA-N 379.467 6.015 30 1 GKEF O=C1CCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccc3ccccc3c12 2492596 RNXABIGSMFQRFD-QFIPXVFZSA-N 390.280 5.886 30 1 GKEF CCCCCCCC[C@@H](O)c1ccc2ccc(/C=C/CCCC(=O)O)nc2c1 36189764 GVFGMJNRLWDHRK-OXHGWOFKSA-N 383.532 6.287 30 1 GKEF C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@@H]12 40943639 PIGCDLQMEKUJAC-IBZVUWSZSA-N 382.544 6.049 30 1 GKEF N#CCCN(Cc1ccccc1)Cc1coc(-c2ccc(C(F)(F)F)cc2)n1 72103896 GAJGVCIZYPQBHS-UHFFFAOYSA-N 385.389 5.276 30 1 GKEF O/N=C(\NC1CCCCC1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72185808 YBPGBBPVEZHNKF-UHFFFAOYSA-N 380.275 5.239 30 1 GKEF Cc1cccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1 73240971 SPXWYZPPOUNMNI-NRFANRHFSA-N 399.881 5.062 30 1 GKEF CCCCC/C=C/C/C=C/CCCCCCCC1=CC(=O)c2ccccc2C1=O 95595819 VVVSPTRPNMRBCB-AVQMFFATSA-N 392.583 7.806 30 1 GKEF CCCOc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)cc1 102226560 UHEBLCGJXFRCFG-UHFFFAOYSA-N 396.483 5.415 30 1 GKEF N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccc3)[nH]c(=O)c2Cl)c1 140220626 MJGSFESTTCEATI-UHFFFAOYSA-N 385.250 5.131 30 1 GKEF CCCCCCC/C=C\CCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 238783285 SMXAONABCBQQAW-BVGULUMVSA-N 392.580 6.129 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3c(-c4ccccc4)n(C)c4ccccc34)[nH]c12 587627084 NKMVXMHZWLFZTC-UHFFFAOYSA-N 395.893 6.827 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN(C(C)C)C(C)C)cc1 587907439 MCEULWBCZIZKSU-UHFFFAOYSA-N 385.935 5.246 30 1 GKEF CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O 1857771417 JOCPQTBDDQPHDY-WJTDDFOZSA-N 383.532 6.864 30 1 GKEF COC(=O)C[C@@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@H](O)C=CC1=O 2356698433 VSZJVKPJGPRJFZ-ZJSXRUAMSA-N 388.548 5.235 30 1 GKEF C=C(C)[C@H]1CC=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)O 2151010 DRASTJFRZGDAQT-YOSAUDMPSA-N 396.483 5.201 30 1 GKEF C=C(c1cc([C@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(O)cc1O)C(C)C 14586780 CDOFYIVCXIRJPY-GOSISDBHSA-N 394.511 5.700 30 1 GKEF biogenic CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](CCCc1ccccc1)c1ccc(Cl)cc1)C2 49112994 XNVAEUZBJSTUBX-VXNXHJTFSA-N 396.962 6.033 30 1 GKEF FC(F)(F)c1cc(N/N=C/c2cccnc2)c2cccc(C(F)(F)F)c2n1 58487342 PYPFNVKSAIZHOT-YCPBAFNGSA-N 384.283 5.113 30 1 GKEF CCCCCCCCCCCCO[C@]1(c2ccccc2)NC(=O)c2cnccc21 73164628 YLXVMQUQJZEYRK-VWLOTQADSA-N 394.559 5.964 30 1 GKEF CCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3 84706791 IYBUKTHCFIIOBM-UHFFFAOYSA-N 376.521 6.332 30 1 GKEF CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1 103267237 ROBDSNMSYRMPCA-INIZCTEOSA-N 387.545 5.332 30 1 GKEF C=CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 238742024 BJKGSKBMMYRSAH-PKTZIBPZSA-N 380.613 6.728 30 1 GKEF CCCCCC/C=C/CCCCCCCCCC(=O)c1coc2ccccc12 587280716 UQEPOBQOZSUULJ-BQYQJAHWSA-N 382.588 8.653 30 1 GKEF CCCCCCCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809625 AQWVGRUYBHJUPM-YWZLYKJASA-N 384.377 6.478 30 1 GKEF CCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817432 BZWZBCIJURKWPK-FOIQADDNSA-N 384.377 6.694 30 1 GKEF CC[C@@]1(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1 587959744 HGKBAIBQRJADQS-NRFANRHFSA-N 397.400 5.221 30 1 GKEF Cc1nc(C)c(/C=C2\C[C@H](C(C)C)C/C(=C\c3ccccc3Cl)C2=O)nc1C 1772648831 USSWDUCIMRJJKV-WTHNYLDHSA-N 394.946 6.157 30 1 GKEF C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C1CCCCC1 2356603540 KRIRFDNYHWJQPT-LJXJJVDOSA-N 396.659 7.837 30 1 GKEF C=C[C@]1(C)C[C@H](CC=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356639963 KGBJJVNKURZCND-RXFWQSSRSA-N 392.539 6.779 30 1 GKEF CC(=O)N1Cc2cc(-c3ccccc3C#N)ccc2CCc2cc(Cl)ccc21 36311181 NDBJTNQIYSCDJM-UHFFFAOYSA-N 386.882 5.530 30 1 GKEF O/N=C(\N[C@@H]1CCc2ccccc21)c1cccnc1Oc1ccc(F)cc1Cl 72182852 SRNBOHYNBQMHNP-GOSISDBHSA-N 397.837 5.079 30 1 GKEF CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1cccc(O)c1 84671421 CYBMUVJQJDSSPL-WUKNDPDISA-N 396.527 6.513 30 1 GKEF CC[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169295798 PEHHQTTXODTRTC-UBHGYIQASA-N 384.523 6.061 30 1 GKEF CCCCCCCCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1 238737133 MOQCCBMSJIGZAY-UHFFFAOYSA-N 376.537 6.391 30 1 GKEF N#Cc1ccc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2c1 587070643 XQZURVLWNGIHAQ-HMMYKYKNSA-N 383.882 6.261 30 1 GKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccccc1)N2C 653724577 BSXKOKTVXBSLTC-HSZRJFAPSA-N 395.547 5.326 30 1 GKEF C=C[C@](C)(CCC=C(C)C)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2 15204665 VUYJVFLUTXUTSL-RUZDIDTESA-N 394.511 6.176 30 1 GKEF biogenic c1ccc(N/C(=N/c2ccc(OCCCN3CCCC3)cc2)c2ccccc2)cc1 27184369 KETUBKLQEXFJBX-UHFFFAOYSA-N 399.538 5.742 30 1 GKEF CCCCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21 43411537 OVZJUGLCPQYLFW-UHFFFAOYSA-N 383.535 7.304 30 1 GKEF CCCCCCCCOc1cc(OCCCCCCCC)c2ccccc2n1 49784940 QXEIOKQXPGSXSY-UHFFFAOYSA-N 385.592 7.713 30 1 GKEF O/N=C(\N[C@H]1CCc2ccccc21)c1ccc(Oc2cccc3ccccc23)nc1 72180565 CHLUCGFEAOFHRH-QFIPXVFZSA-N 395.462 5.440 30 1 GKEF Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(Oc2cccc(C(C)C)c2)n1 72181319 RJFUIMLEQGZPFN-UHFFFAOYSA-N 379.460 5.133 30 1 GKEF CSc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1 82055616 ROBLSYGAPPYHTA-HXUWFJFHSA-N 395.568 6.222 30 1 GKEF Cc1ccccc1[C@H](C/C(=N\O)c1ccncc1)c1ccc(Br)cc1 96273735 GFIMEKUFCRTWGH-LWGCSBEDSA-N 395.300 5.553 30 1 GKEF COc1cccc2c1OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O 101200006 JGRVYZOHIIUBCR-LJQANCHMSA-N 396.483 5.016 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc(C)c(Cl)c3)cc2=O)C(CC)(CC)C1=O 102241491 USVFSYCBIJGNOB-UHFFFAOYSA-N 386.875 5.588 30 1 GKEF CCCC1=C(OC)C(CCC)(CCC)C(=O)/C(=C(O)\C=C\c2ccccc2)C1=O 102820860 QMJPSYFJXFMOCF-SMOVNBQISA-N 396.527 5.951 30 1 GKEF CC1(C)C2=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC/C1=N\O 141112643 FASRLGCAIQQFHN-BJONDGBDSA-N 390.571 6.504 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc3ccccc3o2)N1 587728749 BBVPNHKRZXEDJT-YUNKPMOVSA-N 399.263 5.026 30 1 GKEF C=CC[C@H](/C=C(/CC)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)CC 587817381 BMGKSWKIXPVUTK-LIQUQQTHSA-N 380.345 6.102 30 1 GKEF CCCCCC=CCC=CCCCCCCCC(=O)C[C@]1(O)CC=CC(=O)C1 2356582755 WJPADRNSDTUHPK-RUZDIDTESA-N 388.592 6.409 30 1 GKEF N#Cc1ccccc1/C=N\Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 13139498 LUNWNQNBJRCYJU-QFEZKATASA-N 383.842 5.268 30 1 GKEF CCCCCCCCCC[C@H](O)CCCCCNc1ccc(C(=O)O)cc1 43706464 OYRLNYCZMZJEEH-QFIPXVFZSA-N 377.569 6.249 30 1 GKEF CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(O)c1C(=O)O 85832246 OECLBKHEMNCHIB-FPLPWBNLSA-N 390.564 6.986 30 1 GKEF CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100778195 JQVNCYNADFKYNN-YVJNJWQSSA-N 384.560 5.195 30 1 GKEF endogenous,in-man CCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)O 169621950 YWZPXTOREXGTBW-FPLPWBNLSA-N 394.684 9.229 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 254169436 XRCIYJJTNSAVKA-KROKNSMUSA-N 387.564 5.691 30 1 GKEF N#Cc1ccc(Oc2ccc3nc(C(=O)N4CCc5ccccc54)ccc3c2)cc1 584598930 AJINBHHGHBOTQM-UHFFFAOYSA-N 391.430 5.102 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(Cc3ccc(-c4ccccc4Cl)cc3)nc2c1 587062528 GKPWBSZDFDNFRH-UHFFFAOYSA-N 378.262 5.999 30 1 GKEF C=C(C)[C@@H]1CC[C@H](C)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351656 GVRPNWPWNWUWQZ-XBSMJFPFSA-N 380.459 5.641 30 1 GKEF CCCCCCCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587398146 CMLCUOMCXNALRB-HSZRJFAPSA-N 381.516 6.023 30 1 GKEF C=CCn1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c2ccc(F)cc21 587471664 LWCLCSZOFZNSML-QFIPXVFZSA-N 379.431 5.331 30 1 GKEF COc1ccc(Cl)cc1C#Cc1csc2scc(Br)c12 587921078 RDZOJYPVPINVSG-UHFFFAOYSA-N 383.719 5.787 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2cc(C(=O)C=Cc3ccc(O)cc3)c(O)cc2O1 2356562843 GNSKDNKVOSRHRE-VWLOTQADSA-N 390.479 5.905 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(C#N)cc3)=CN2Cc2ccccc2)cc1 199716907 KDBXUUCBTYXUMB-VWLOTQADSA-N 394.474 5.124 30 3 GKEF Cc1[nH]c(-c2c(F)cccc2Cl)nc1-c1ccc(C#Cc2ccccc2)nc1 64560829 RBQSBJKAOWZZEB-UHFFFAOYSA-N 387.845 5.639 30 1 GKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(C(C)C)cc4)[C@@H]3C[C@H]12 103201669 QOSOQRIBJMPGGC-GAALCOQYSA-N 396.527 5.279 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C 103544038 ZVLYBRQLQLFQQF-DVSFFSCISA-N 397.515 5.481 30 1 GKEF C=C(CC[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 153347509 GFCBDAAFZPWBSM-LYLGZYPGSA-N 398.675 7.555 30 1 GKEF C/C(=N/c1ccnc2cc(Cl)ccc12)NC1CCN(Cc2ccccc2)CC1 299866770 WTNLJWRYSYHTAM-UHFFFAOYSA-N 392.934 5.192 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(CCN(C)C(=O)OC(C)(C)C)cc1 587905750 HFDFITFISOYHKV-UHFFFAOYSA-N 399.918 5.158 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccs3)no2)cc1 1857568246 HUNKXUHPHUFOQG-MDWZMJQESA-N 387.460 5.878 30 1 GKEF C=C[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@]14C 2356497745 XRAXOBMGDOKQGR-NHQGBICISA-N 381.604 5.966 30 1 GKEF C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@@H](CCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@@H]2C1 2356703036 JIDWXHBVDHMKCY-SWPZNETBSA-N 396.659 7.597 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CC[C@@H](C2=CC(=O)OC2)OC1 14917770 LEUKEKPXZKTBGM-DWKFSEIASA-N 384.560 5.764 30 1 GKEF biogenic C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C=C2C 40424467 GSGDDCHLPXMRAC-ZDWSWWKHSA-N 382.500 5.372 30 1 GKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1 73224959 SZWPMGNDHOUBOC-XNTDXEJSSA-N 384.410 5.280 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCC[C@H]1O 95605255 UGVLIGFYDSZLHC-IAGOWNOFSA-N 376.570 5.145 30 1 GKEF CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)=C(O)C1 101200452 DORGZLYIEIHAJZ-LJQANCHMSA-N 384.447 5.146 30 1 GKEF CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCCCCCCC 139557600 IEMOMXGXBOVRLW-HDXUUTQWSA-N 390.696 9.510 30 1 GKEF Cc1ccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1C#N 587187708 JFDFAVBMUDKMAH-UHFFFAOYSA-N 396.166 5.071 30 1 GKEF C=CC[C@]1(C)C(=O)Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587366746 MNBGLLRTHNGTAF-RUZDIDTESA-N 383.447 5.616 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(-c4ccccc4F)c3C)[nH]c12 587624791 RPBCSXPKSQWGBI-UHFFFAOYSA-N 377.850 6.215 30 1 GKEF CCCCCCCCC[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963185032 DNHQWOSBOTXYPJ-SXOMAYOGSA-N 388.599 7.165 30 1 GKEF N#Cc1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1 1772623303 JIDHMFXLPSGCGZ-UHFFFAOYSA-N 379.423 5.133 30 1 GKEF CCCCCCCCCC[C@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21 2356338081 MLVNNNMAQAKUMB-HSZRJFAPSA-N 390.523 7.424 30 1 GKEF CCCCCCCC[C@@H](CCCCC)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356362964 IXDNIQDLZPLILM-YADHBBJMSA-N 390.612 7.163 30 1 GKEF CCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCCCO 2356475968 XADPVYYJOOUMTA-AREMUKBSSA-N 398.716 8.332 30 1 GKEF C=C1CC[C@@H]2C[C@H](C(=C)C)[C@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]1CC=C(C)C 2356667410 LFWPQBPYCJEDSM-VIMOMQNVSA-N 384.604 7.043 30 1 GKEF CCCCCCC[C@@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 14263218 SGCKZCSGHFPYCB-NQIIRXRSSA-N 387.564 6.164 30 1 GKEF CC(C)C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1 28901257 RHFSRDCQLJSCGQ-MHZLTWQESA-N 382.551 6.431 30 1 GKEF [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1 84714001 YMJGCDMKYAKFCD-UHFFFAOYSA-N 384.403 5.940 30 1 GKEF CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC 85836214 LPLFQLPPNAQKPN-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc3ccccc3s1)CC2=O 587496773 UNAGSBSFOJBQID-JOCHJYFZSA-N 377.465 5.334 30 1 GKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N=C2C=CC(=O)C=C2)C(C)(C)CCC1 653714842 YHLYZJTZCOIRDF-FXILSDISSA-N 389.539 6.181 30 1 GKEF C=C(CCCC(C)=CC=C[C@]1(C)CCCc2ccoc21)C[C@@H]1OC(=O)C(C)=C1O 2356466979 ZHHNVJQWMQXRSX-SQJMNOBHSA-N 396.527 6.250 30 1 GKEF C=CCCC=CC=C(C)C[C@H](C)C=CC=CC[C@@H]1O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]1C 2356578476 SWUALYMOWVVPCX-CRLGVJNESA-N 388.592 5.724 30 1 GKEF C=C(CC(C)C)C[C@@H](C)CCCC(C)=CCCC(C)=CCC[C@H](C)CCO 2356688205 RRRVHPRHEJWEHW-DQEYMECFSA-N 376.669 8.257 30 1 GKEF CCCCCCCCCCCC(=N)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 2356856208 RYPLEBMCALNFBA-IBGZPJMESA-N 379.541 5.527 30 1 GKEF CC[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 13802205 OJXDWPYENNRUMU-HSZRJFAPSA-N 396.962 5.275 30 1 GKEF CCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 14946858 LRKBTRNJFNIXMH-ZOIKUAMBSA-N 382.588 6.450 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2ccc3ccccc3c2)n1 72182818 HPTFHFSWOFWEBQ-HGJIZFQRSA-N 375.472 5.344 30 1 GKEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 103521144 ACGYLCUYBOWGRI-NRTINQSCSA-N 394.298 5.755 30 1 GKEF N#Cc1nc(Cl)cc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c12 587047534 KBZJOVYIMPHEQP-UHFFFAOYSA-N 399.668 6.124 30 1 GKEF Cc1c(-c2ccc(O)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626903 YOSCTKUWHNVGEB-UHFFFAOYSA-N 377.259 6.026 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C=C(C[C@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]32)C1=O 2356675059 GEHZDUDBQGKDJH-RYDCVQMGSA-N 397.603 5.773 30 1 GKEF C#CC=CCCCCCCCCCCC[C@@H](C)CCCCCC=C[C@H](O)C#C 2356798374 PFQBDFNRYUUEGP-KAYWLYCHSA-N 384.648 7.604 30 1 GKEF CC(C)/N=C(\N)c1ccc(-c2ccc(-c3cccc(C(=N)NC(C)C)c3)o2)cc1 28393436 KMJYRJBQFWWBMY-UHFFFAOYSA-N 388.515 5.051 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1)[C@@H]2/C=C/OC(=O)C=C(C)C 38346343 FJVYVOXCOKDRON-PILZABHWSA-N 398.543 5.313 30 1 GKEF biogenic,in-vitro C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C=C2C 40424465 GSGDDCHLPXMRAC-ZSSXACHGSA-N 382.500 5.372 30 1 GKEF CCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 43504679 JOMIKXAILPSUKL-UHFFFAOYSA-N 388.935 6.971 30 1 GKEF COc1ccc(C(=O)/C=C/c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1 73168701 LXUXVQRHCXWGBN-FRKPEAEDSA-N 386.451 5.544 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccccc2OC(C)C)/C1=C(\O)OC(C)C 103993907 ZIRFPNBAMRCOBV-ZEZKVYLTSA-N 383.488 5.234 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC/C2=N\O 299816863 VREWEALEZAJOQR-JEISEZADSA-N 387.564 5.691 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1ccc(C#N)cc1)CC2=O 587470951 XFGWTCOYUXRJMY-AREMUKBSSA-N 397.474 5.434 30 1 GKEF OC(c1c(-c2ccccc2)[nH]c2cc(F)ccc12)(C(F)(F)F)C(F)(F)F 587633805 MSVZPIYEHZXCLB-UHFFFAOYSA-N 377.259 5.286 30 1 GKEF CCC(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884465 LWGGDBBBLLJEDZ-UHFFFAOYSA-N 388.338 5.391 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(OCc2ccccc2)c(Cl)n1 587897936 ARWARWSZFBAOIT-UHFFFAOYSA-N 398.289 5.570 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCCCC#N)c1ccc(Cl)nc1 963228144 KUBHQFFMOUGJMS-MBSDFSHPSA-N 381.951 5.719 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356411389 NVIPKLFDPZDMAG-LKGWFGLDSA-N 396.615 6.552 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3C=C[C@@H]4C5(CCCC5)CC[C@@]4(C)N3)=CC(C)=C2C1 2356776938 ZEKHVNLKFPFMCE-RETDVDAXSA-N 391.643 7.273 30 1 GKEF C=C1[C@H](C)CC[C@]2(C)c3c(cc(C(C)C)c(OC(C)=O)c3OC(C)=O)C(=O)C[C@H]12 13299498 MAVOCZBMZFQSDK-HSXVRECUSA-N 398.499 5.107 30 1 GKEF biogenic Cc1ccc(Sc2cncc3sc(/C=N/Oc4ccccc4)cc23)cc1 13862336 SUTIBAVFDUBAHK-FSJBWODESA-N 376.506 6.169 30 1 GKEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl 72185833 KSHXQKOXWKWDTO-UHFFFAOYSA-N 382.291 5.403 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12 100838393 YYFCDZBIVJUBDR-XNTDXEJSSA-N 391.467 5.266 30 1 GKEF CCCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729679 BOECZKGXTSWTJF-QDBZKISHSA-N 392.517 5.250 30 1 GKEF CCCCCCCCCCCCCCCCCCCc1cc(O)cc(OC)c1 196068709 HDBBJFCAMCORCA-UHFFFAOYSA-N 390.652 8.595 30 1 GKEF C[N@+]1(CC2CC2)[C@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 261072575 AINYDMAWYSRABK-SFOQOMDASA-N 385.575 5.684 30 1 GKEF Clc1ccc(-c2csc(N/N=C3\CCCC\C3=C/c3ccccc3)n2)cc1 473099375 FPAHRVBDKYBVKM-OTRIBNODSA-N 393.943 6.889 30 1 GKEF biogenic COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc(C(F)(F)F)cc2)c1 587913649 ATACGHFDRVQQRB-UHFFFAOYSA-N 390.792 5.012 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@@H]23 2356738172 BELUAFNGWQJOGC-PQNHYPQUSA-N 384.604 5.886 30 1 GKEF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 13524282 QQIOPZFVTIHASB-WUYCRTRWSA-N 398.675 7.843 30 1 GKEF endogenous,in-man N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(Cc3ccccc3)c2c1 13859725 RSMBALANPLMYFZ-UHFFFAOYSA-N 384.482 6.736 30 1 GKEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2ccc3ccccc3c2)CCC1=O 34633820 MNNXZGKKWOQTBW-SANMLTNESA-N 378.475 5.638 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OC 49877610 OYOWIXUCOWSUHI-UHFFFAOYSA-N 383.573 5.106 30 1 GKEF CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2ccccc2C#N)cc1 84705353 ZXNCUZQPGOWGTK-HXUWFJFHSA-N 393.534 6.307 30 1 GKEF N#Cc1ccc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)cc1 96928743 ZAMPZEZRAWDQOG-UHFFFAOYSA-N 394.459 5.439 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCCCCC)CCC[C@@]4(C)C2=CC[C@@H]1C3 103210629 LNDVJHDCSRDYOL-HJNBYUNSSA-N 383.620 6.572 30 1 GKEF CC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)nc2ccccc21 473134021 AXVCSKGYEZDDFI-WXUKJITCSA-N 398.510 5.844 30 1 GKEF C=CCc1cccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12 587014940 APOPMUMLOLHVGD-UHFFFAOYSA-N 386.307 6.389 30 1 GKEF C[C@]1(c2cccc(-c3cccc(C#N)c3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503034 HCJHRXSSBBAPCS-HHHXNRCGSA-N 393.486 5.985 30 1 GKEF CCOc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1F 963193917 MMXSPMVJQLILBL-ILBGXUMGSA-N 386.470 5.437 30 1 GKEF C=C1[C@H]2CCC(=C)[C@@H]2C[C@@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C(=O)O)[C@H]2C[C@H]1O 2356424019 OAFBQIVOXWDZOX-LECCXXADSA-N 386.576 5.759 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356454881 AJWONNNXQUONDT-QAKPMDPSSA-N 380.616 7.149 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 2356603875 NWTCYOAKBSTWBB-UPCLLVRISA-N 396.483 5.405 30 1 GKEF C#CCCCC(=CCl)C[C@H](O)CC[C@H](C)C[C@@H](C)[C@@H](O)CC=CCl 2356790202 FHIUEIGHOUMYJW-CUDHKJQZSA-N 375.380 5.610 30 1 GKEF C=CCc1ccc(O)c(-c2cc(CC=C)c(O)c(-c3cc(CC=C)ccc3O)c2)c1 5157916 CFWKXAWFAQXEAK-UHFFFAOYSA-N 398.502 6.323 30 1 GKEF biogenic,in-vitro CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@@H](O)COC(C)=O 13327031 YLWJMUPPJKELEC-RSWURYEXSA-N 378.553 5.459 30 1 GKEF endogenous,in-man C#CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29230335 CSBPOQBARSENTI-UHFFFAOYSA-N 375.211 5.373 30 1 GKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](OCCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791556 QWGDZWGWMIPRQO-CFNSAOOPSA-N 388.592 5.333 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(O)c1 43599778 OTWYRSUCDBOUFN-UHFFFAOYSA-N 377.569 6.984 30 1 GKEF CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21 72108652 LCGBKYAJFCQAAP-UHFFFAOYSA-N 395.543 6.485 30 1 GKEF Cc1cc(N/C(=N\c2nccs2)N[C@@H](C)CCCC(C)C)c2ccccc2n1 95787396 OZOCBPWYDCYAGP-INIZCTEOSA-N 395.576 5.904 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1)C2 102009090 XNSCEIAPPDROEG-ACRUOGEOSA-N 388.433 5.424 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(/C=N/c3ccc(Cl)c(Cl)c3)=C(O)C2)cc1 104700210 YDBAGKGRMMNAQW-HKNSOBRKSA-N 390.266 5.663 30 1 GKEF CCCCCCCCCCC[C@@H]1O[C@@H]1CCCOc1ccc(C(=O)O)cc1 169344868 OIHAYGJZGHIJTG-FCHUYYIVSA-N 376.537 6.232 30 1 GKEF C=CCc1cccc2nc([C@@H]3[C@@H](/C=C(\Cl)c4ccc(Cl)cc4)C3(C)C)[nH]c12 587071704 MQSFCBKJQFBDPE-VOCUUSTCSA-N 397.349 6.964 30 1 GKEF C[C@@]1([C@@H](C#N)c2c(F)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587509024 VYHVZCPWHWNETI-AOMKIAJQSA-N 383.850 5.389 30 1 GKEF CC(C)(C)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894618 RHFXIFSDIZFDEA-UHFFFAOYSA-N 392.301 5.140 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)c1ccc(F)cc1 587916734 PZOBUTIGWWCEPK-UHFFFAOYSA-N 378.830 5.313 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(F)c1 1772653472 QBMFNINAFDHSKK-XAHYKELJSA-N 389.514 6.056 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@](C)(CC(C)C)C(OC(C)=O)=C3 2356648357 XYTUZXSLOLGWTQ-XMMPIXPASA-N 396.483 5.358 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(F)cc3)=CN2Cc2ccccc2)cc1 199716315 ATBHFFNGGCRCIX-DEOSSOPVSA-N 387.454 5.392 30 3 GKEF C#CC#CC(=O)CCCCCCCCC/C=C(/Br)CCCCCC 13379459 ZDDKURBFNLVZHK-DYTRJAOYSA-N 393.409 6.952 30 1 GKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(F)c3)ccc21 44086988 WLJZVMSZAUHCDW-UHFFFAOYSA-N 380.507 5.836 30 1 GKEF CCCCCCCN1CCC(CC(=O)Nc2ccnc3ccc(OC)cc23)CC1 49722911 YXYZAMVHEKACCK-UHFFFAOYSA-N 397.563 5.254 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](C)[C@H](C)O 238784617 KQVDUNREWFALRW-WOFKOVQOSA-N 382.629 7.117 30 1 GKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255257079 OWYXOXZSAKVGHJ-GWJNIIBMSA-N 396.659 7.619 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(OC)c(F)c2)cc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c2ccc(-c3ccccc3OC)cc21 14968747 RIIJLXFIVQWZNO-XMMPIXPASA-N 377.528 6.321 30 1 GKEF Sc1nnc(-c2ccccc2)n1/N=C\c1ccc(-c2ccccc2Cl)o1 15989919 TXOUIODOMUXUDR-MTJSOVHGSA-N 380.860 5.029 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@H](c1cccc2ccccc12)c1ccnc2ccccc12 28865676 JQLVEVVYMMZDNU-LADGPHEKSA-N 380.447 5.223 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 101979360 SIQHAUVZUFAKLA-VMGZFNEASA-N 389.326 5.872 30 1 GKEF CCC1=C(O)c2c(oc(-c3cc4ccccc4s3)cc2=O)C(CC)(CC)C1=O 102814827 IQHXQEMUWAWSLG-UHFFFAOYSA-N 394.492 5.841 30 1 GKEF CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2[C@H]2C[C@@](C)(CC[C@@H]21)O3 102943708 JBBGZRUAGCHOGS-PLZINWHGSA-N 390.479 5.494 30 1 GKEF CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@H]1CO[C@H]2O1 254135601 RGDROPLWZAWNIU-QIIFPJSFSA-N 378.468 5.211 30 1 GKEF CCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587490775 UTCLNUPXPLGYPQ-RUZDIDTESA-N 380.528 6.566 30 1 GKEF O=C1C[C@@H](c2ccc(C#Cc3ccccc3)cc2)Oc2c1ccc1c2CCCC1 587520975 BLMVLUWRNMENMV-SANMLTNESA-N 378.471 5.672 30 1 GKEF CCCCCCCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525157 SKCXSOIIHWLJBI-RUZDIDTESA-N 392.539 6.621 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)(C)C)c2ccccc12 587910352 WSJRQOMUGRDFKY-UHFFFAOYSA-N 391.898 5.430 30 1 GKEF CC(C)Oc1ccc([C@]2(CC#N)NCCc3cc(-c4ccccc4)ccc32)cc1 962668747 ORDDBQDXDGYHHC-SANMLTNESA-N 382.507 5.444 30 1 GKEF CCCCCCCCC(=O)Nc1ccccc1[C@]1(C)NCCc2c(C)ccnc21 963083719 DIANEDZPLKIITP-VWLOTQADSA-N 393.575 5.488 30 1 GKEF O=C(c1ccc(Cl)cc1)c1ccccc1/N=C/c1c(O)ccc2ccccc12 1857756958 VPGPFXBUUCQGJN-CVKSISIWSA-N 385.850 6.180 30 1 GKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC=CC(C)(C)O 2356566152 WNZXIAXNWJEHST-ACMFEJKRSA-N 398.631 6.510 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356644702 QQIOPZFVTIHASB-OSFFVFOQSA-N 398.675 7.843 30 1 GKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]5CCC(=O)[C@H](C)[C@]5(C)CC[C@@H]43)[C@H]2C1 2356703037 JIDWXHBVDHMKCY-TYAOEYBBSA-N 396.659 7.597 30 1 GKEF CCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 43397107 PHPKAEWVKIDSRX-HPNDGRJYSA-N 376.588 6.529 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O 86022822 IYVZSZAMCRNRDJ-RDVMKNLYSA-N 396.612 6.455 30 1 GKEF COc1cccc2c1CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2 100803735 YQSJTZPMJWLLSZ-KESTWPANSA-N 385.511 5.133 30 1 GKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)cccc1C(=O)OC 169335950 SXSYSLPAKOMESC-JMLJLYKJSA-N 398.543 5.276 30 1 GKEF C#CCSc1nc(Nc2ccccc2Cl)c(C#N)c(-c2ccccc2)n1 299823045 CSSLOPSCEOIKMN-UHFFFAOYSA-N 376.872 5.138 30 1 GKEF N#CCC[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336342 MVJPIAUWQKNLSE-POCHDABASA-N 379.431 5.123 30 1 GKEF C=C(C)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590813 AWXRNZLZXDHIJV-XUZZJYLKSA-N 388.419 5.050 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2cc(Br)sc2s1 587920193 DUWGJLUPJWVTGK-UHFFFAOYSA-N 383.719 5.787 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(O)ccc2ncccc12 963187652 IXEKTIRAZIFEMB-OZXSUGGESA-N 391.474 5.153 30 1 GKEF CCCCCCCCCCOC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 1772650883 NRKSASLEEBOMDC-UHFFFAOYSA-N 387.476 5.163 30 1 GKEF C(=N/OC1Cc2ccccc2C1)\c1c(-c2ccc3ccccc3c2)nc2occn12 1857608488 CRQDSRXCPJYGDB-WGOQTCKBSA-N 393.446 5.265 30 1 GKEF CC(C)[C@@H](O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356542328 XZBWZYZNSSLIRV-HWTWEPNDSA-N 398.631 6.344 30 1 GKEF CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@@H]1CCCCCCCCCC(=O)OC 2356669676 JSWYFKIISCJFEZ-NZQKXSOJSA-N 380.569 5.517 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@]3(C)CC[C@H]2C)C1=O 2356675061 GEHZDUDBQGKDJH-VBJUPFQWSA-N 397.603 5.773 30 1 GKEF COc1ccc(-c2c(C#N)c(S)nc3c2CCSc2ccccc2-3)cc1 28648211 XVFAYUHTCVKJFY-UHFFFAOYSA-N 376.506 5.233 30 1 GKEF Cc1cc(/N=C(/Nc2nccs2)N[C@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1 33865797 VOMKUDXPYCVXAU-HFTRVMKXSA-N 393.560 5.514 30 1 GKEF COc1cccc(/C=N/c2ccc(/N=C/c3cccc(OC)c3)c3ccccc23)c1 35086219 BHEBJWZUQHABQJ-XUIWWLCJSA-N 394.474 6.358 30 1 GKEF CCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1 43226803 LGXOFEXUWBFRKC-UHFFFAOYSA-N 395.459 5.777 30 1 GKEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1 45349187 JJEWIXRNUSUVRS-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(OCCc2ccncc2)c1 73166434 YMZFMAGCQQJFNM-UHFFFAOYSA-N 385.250 5.674 30 1 GKEF CCCCCCCCCCCCS(=O)(=O)Nc1ccc([N+](C)(C)C)cc1 95596691 PFKKSIBQJVRCBO-UHFFFAOYSA-N 383.622 5.546 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 102000032 FNCUIBSVSDQFCR-CMEURUHUSA-N 399.575 5.269 30 1 GKEF CCCCCC/C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O 139413740 AVXZCQUJHUWUHY-JOIPDBNZSA-N 390.652 8.781 30 1 GKEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C 223585667 PGSJGFYQNYPKOJ-QZTJIDSGSA-N 397.515 5.128 30 1 GKEF CCCCCCCCCCCCCCCC(=O)Nc1nc(C)c(O)c(C)c1C 299840744 ZILWRPAUGBSUEP-UHFFFAOYSA-N 390.612 7.132 30 1 GKEF CCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587488713 KXRFFODZIYIEQA-HXUWFJFHSA-N 388.592 7.380 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587743330 DAPHPWKWNJUOGE-DYZYQPBXSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)(C)C)c(Br)c1 587899952 HRUHJUVISHKPDL-UHFFFAOYSA-N 393.708 5.688 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)Nc1ccccc1 587916023 ANNYUDVLBBODOB-UHFFFAOYSA-N 379.818 5.140 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccccc1 1857755676 LPYWLLPAGRMCLL-KTKRTIGZSA-N 385.636 7.383 30 1 GKEF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@H]3C(C(=O)O)=CC[C@H]12 2356656360 SQPAMJOSHZSSOT-PBOUSCCVSA-N 382.544 5.744 30 1 GKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C 26258962 PNEYWTKVWJBOMD-RTBURBONSA-N 395.587 5.976 30 1 GKEF CCCCCCC[C@@H](O)CCCCCCCC(=O)NCCc1ccccc1 85773055 JTABKLNAVUKPGN-HSZRJFAPSA-N 375.597 5.797 30 1 GKEF biogenic O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc(Br)cc1 1857551764 AVZRWEVOYAGDSM-VZUCSPMQSA-N 391.264 5.817 30 1 GKEF O=C1Nc2ccc(OC(F)(F)F)cc2C1=NN(c1ccccc1)c1ccccc1 1857639870 QGDIQJBZLPRZSM-UHFFFAOYSA-N 397.356 5.080 30 1 GKEF C[C@@H](C=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356445110 VHTIYEWWQLTGKK-GYCGJSMDSA-N 384.604 6.098 30 1 GKEF CCCCN(CCCC)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 34799880 BZGPSGPFMNBCJZ-PYCFMQQDSA-N 376.500 5.438 30 1 GKEF N#Cc1ccc2[nH]c(-c3cnc4[nH]ccc4c3)c(-c3ccc(F)c(Cl)c3)c2n1 40955534 FGZGNQMSLQEFKI-UHFFFAOYSA-N 387.805 5.437 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C(=O)C=CC(=O)[C@@H]4[C@@H]3CC[C@@]21C 72177998 NDOXBXQOMXCQJK-CNKWXZSMSA-N 382.588 6.162 30 1 GKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2ccccc2)=C(O)O1 100785470 NPJSKDXNSZCWBY-OFVILXPXSA-N 378.512 6.111 30 1 GKEF CC(C)(C)OC(=O)C/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1 102895654 NLACOLPWSOQJLS-AJZNGYBOSA-N 390.479 5.526 30 1 GKEF C=C1CC([C@]2(CCCCC3OCCO3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587535848 OLLKDHVQOWGKEN-VWLOTQADSA-N 396.527 5.169 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4c(C)cc(Cl)cc4c3C#N)c2C)cc1 587627412 VJTIQHJDDUKKDQ-UHFFFAOYSA-N 387.914 6.638 30 1 GKEF CCCCCCCC(=O)OC[C@H](CCCCO)OC(=O)CCCCCCC 62592161 OIZUFAJVECZZKT-FQEVSTJZSA-N 386.573 5.325 30 1 GKEF in-vitro CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2cnccc2o1 72111240 RJCHLXRZOJSMHH-KTKRTIGZSA-N 384.564 7.443 30 1 GKEF CCCCCCCC(=O)c1ncc(CCCCCCSCCCN(C)C)o1 82158092 YDOUOQIEQWYGHW-UHFFFAOYSA-N 396.641 6.006 30 1 GKEF N#Cc1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 95575975 FCSWXUCDKVWJEN-UHFFFAOYSA-N 399.881 5.332 30 1 GKEF Nc1nc(-c2ccc3ccccc3c2)cn1/N=C/c1cc2ccccc2nc1Cl 299818973 AUXURSHLLNUPPU-LGJNPRDNSA-N 397.869 5.369 30 1 GKEF N#Cc1cc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2cc1C(F)(F)F 587055639 VWNZYSLNVUWDNX-PLNGDYQASA-N 382.172 5.931 30 1 GKEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502688 DKBMYBSMQUJQRB-OAQYLSRUSA-N 386.278 5.647 30 1 GKEF N#CCc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531520 LMGMCQAQZNBANK-VWLOTQADSA-N 399.515 5.602 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNCc2ccccc2)c1 587915343 LHKSMGBYXFKPLJ-UHFFFAOYSA-N 379.862 5.177 30 1 GKEF N#Cc1c(/N=C/c2cc3cc(Br)ccc3[nH]2)sc2c1CCCC2 653801627 RJPFYRUXCSBGPT-UFFVCSGVSA-N 384.302 5.493 30 1 GKEF CCCCCCCOc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccccc2)cc1 1772618785 YVPGRJDMJWZQAD-LADGPHEKSA-N 380.528 5.610 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC[C@@H](C)[C@@H]1CC3)C(C)C 2356411875 AFAORUFDEOMGAB-CIURNDSKSA-N 396.703 8.974 30 1 GKEF COC(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356805720 VKMSDGFCLFPMBZ-MMUFHKGXSA-N 384.560 5.500 30 1 GKEF CC(C)c1ccc(Sc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 66078291 XDEBKMIEFZVMFB-UHFFFAOYSA-N 380.472 5.875 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCO 85836170 SRMNKAYUISZYIC-AREMUKBSSA-N 398.716 8.332 30 1 GKEF biogenic C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3ccccc3)CC[C@@H]12 96941853 RXGWPYJBFBYABI-SOPGZXPBSA-N 376.540 5.873 30 1 GKEF CCCCCC/C=C\CCCCCCCc1cc(O)cc(OC)c1OC(C)=O 142485014 RFRIJKBITGVEQF-KTKRTIGZSA-N 390.564 6.736 30 1 GKEF C=C[C@H](C)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](C)[C@H]21 255193498 AJCUWDKHNSBHGJ-GPVXBBEISA-N 398.675 7.267 30 1 GKEF C(#Cc1cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)co1)c1ccccc1 586903331 OMNOROJXUJUMHC-UHFFFAOYSA-N 392.483 6.374 30 1 GKEF C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587576813 KSTFWSOCXVTVNU-DHLKQENFSA-N 397.430 5.236 30 1 GKEF Cc1ccc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc1 1857764196 SAFXYAXIGAQQTE-CCEZHUSRSA-N 379.459 5.683 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)C[C@H]1OCC 2356545643 WMCFQVVNOGHBSE-KAYWLYCHSA-N 384.648 8.503 30 1 GKEF C=C(CNC(=O)CCCC[C@@H]1C[C@H]1CCCCCCCCCCC)C(=O)OC 2356802613 SMFVGDRWBJQKEQ-FGZHOGPDSA-N 393.612 5.949 30 1 GKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2cccnc2)cc1 13644524 AYAHEALJNBCPRP-KGVSQERTSA-N 377.831 5.275 30 1 GKEF CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccc3ccccc3c2)CCC1=O 34633819 MNNXZGKKWOQTBW-AREMUKBSSA-N 378.475 5.638 30 1 GKEF CCCCCCCC(=O)O[C@H]1CC[C@H](CO)C[C@@H]1OC(=O)CCCCCCC 43683095 XJIBBXZMGBQFJD-ACRUOGEOSA-N 398.584 5.323 30 1 GKEF CCCCCCCC[n+]1c(-c2cccc(Br)c2)cn2cccnc21 66102630 KEIFACYISAJERN-UHFFFAOYSA-N 387.345 5.412 30 1 GKEF CCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC 71295157 MCWMZPJLVASTCG-XDJHFCHBSA-N 395.631 8.126 30 1 GKEF CCCCCCCCCCCCCCOc1cc([N+](=O)[O-])ccc1C(=O)O 261144447 NOUZQQZPFIOKQP-UHFFFAOYSA-N 379.497 6.373 30 1 GKEF N#Cc1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1 587068143 IFGVUUAZVGNGRX-UHFFFAOYSA-N 385.814 5.201 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2[nH]c3ccccc3c2C=O)cc1 587906435 FMDZPHCEVVXTKM-UHFFFAOYSA-N 385.850 5.709 30 1 GKEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)[C@@H](OC(=O)C(C)=CC)C[C@H]1C 2356418490 KPAVTFVRTFNYTI-STBYIDSISA-N 388.592 5.990 30 1 GKEF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1O 71928339 KKAXILSYQQAFRW-HXUWFJFHSA-N 395.499 5.214 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2O)cc1OCc1ccccc1 73257535 QUUWHKSQIUDDTK-PKNBQFBNSA-N 388.463 5.493 30 1 GKEF C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc(F)cc2)c1 96915315 MBSVWNCTKZQYLV-QGZVFWFLSA-N 399.445 5.306 30 1 GKEF CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(F)cc32)=C(O)C1 101200159 FCIXNPVOQSFCLE-IBGZPJMESA-N 384.447 5.146 30 1 GKEF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587114433 UEOISBYMGNOHTR-ZETCQYMHSA-N 376.275 5.484 30 1 GKEF CCCCCCC/C=C/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817459 CEILJWMXSHOZHV-HCJVJIEYSA-N 394.372 6.636 30 1 GKEF CC#CCCCCCCCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1 587956981 ONYCHMYDZBDTMI-UHFFFAOYSA-N 391.309 5.018 30 1 GKEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(C)=CC[C@H]23)O1)CO 2356325513 PHQVUIFBPMYMSK-FTOXMFBGSA-N 384.560 5.007 30 1 GKEF CC(=CCCc1ccoc1)CCC=C(C)C(=O)CC[C@@H](C)C=C1C=C(C)C(=O)O1 2356459847 BEQGJLVJAVYVFJ-LJQANCHMSA-N 396.527 6.257 30 1 GKEF CCCCCCCCCCCCCCCCCC=C(C(=O)OC)[C@@H](O)C(C)=O 2356463637 HLICNYYAPSKSMY-QHCPKHFHSA-N 396.612 6.297 30 1 GKEF Clc1ccc(/C=N/c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 1653643 GEPSSSHQLATEQF-FSJBWODESA-N 376.670 7.190 30 1 GKEF COc1ccccc1Nc1ncc(/C(O)=N/Cc2ccc(C)o2)c2ccccc12 4192636 QWFOCVWSAFWIMK-UHFFFAOYSA-N 387.439 5.393 30 1 GKEF C=CC[C@H]1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493633 RLNRYNADPTVFSB-QGZVFWFLSA-N 377.484 5.988 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccc(C#N)cc1 13558848 CCIZUFAGCXGPPQ-YXLQRWFHSA-N 399.534 5.564 30 1 GKEF Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1Br 29041070 BMVAMBYOBVPIEL-UHFFFAOYSA-N 393.236 5.253 30 1 GKEF CCCCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21 36294749 DVRRSIYJUVCUTB-NHCUHLMSSA-N 386.576 6.269 30 1 GKEF CC(C)(C)c1ccccc1/N=C(\O)Nc1nc([C@H](N)C2CCCCC2)cs1 82078093 ISGNTYTWQZEPKJ-GOSISDBHSA-N 386.565 5.678 30 1 GKEF CC[C@H](C)CCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O 143880815 JMYQJDUUCSPPND-PKOBYXMFSA-N 382.541 5.013 30 1 GKEF Cc1cc(NC(=O)[C@@H](CC(C)C)Nc2ccc(C#N)c3ccccc23)ccc1F 206817277 AFMUWIBPYLGBSA-HSZRJFAPSA-N 389.474 5.624 30 1 GKEF CCCCCCCC/C=C/c1c(C)nc(C)c(/C=C/CCCCCCCC)c1C 212447691 WSTOGLHLXXYAKJ-DQPVQCHKSA-N 397.691 9.534 30 1 GKEF C=C1CC[C@H]2C(=C)[C@H](O)C[C@@H]3[C@@H]([C@@H](C)CC/C=C(\C)C(=O)O)CC[C@@]3(C)C[C@H]12 238774419 OAFBQIVOXWDZOX-RLFKDPHMSA-N 386.576 5.759 30 1 GKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2cccc(F)c12 587633838 NTCFVKKROGKBKP-UHFFFAOYSA-N 399.516 8.569 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(OC)c1 587902426 UHDILFZUHBLHJY-UHFFFAOYSA-N 378.855 5.336 30 1 GKEF CCCCCCCCn1ccc2ccc(OCCCN3CCCCCC3)cc21 1857747082 NNAPVEHJMHCOEY-UHFFFAOYSA-N 384.608 6.647 30 1 GKEF C#CCCCCCCCC[C@@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356338344 UXKZOPYFVROQDL-YPAWHYETSA-N 380.569 5.281 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)C)C(=O)O)[C@@H]2CC[C@H]1C3 2356562718 BIFKLLRTOFMYSQ-WROCGISISA-N 388.548 5.219 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C=C(C)C(=O)OC 2356690862 NVAUZWKGQXWJPU-BJKOFHAPSA-N 394.684 8.639 30 1 GKEF CCCCCCCCC[C@H](C)c1cnc2cccc3c2c1-c1ccccc1C3=O 587207506 LZCWDWOMTVEMJN-IBGZPJMESA-N 385.551 7.690 30 1 GKEF CCCCCC/C=C\CCCCCCCC(=O)c1coc2cc(C#N)ccc12 587278456 HEGRYXSIWAGSQB-FPLPWBNLSA-N 379.544 7.744 30 1 GKEF C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613281 NVGHBZSBNOEJEZ-CKIDLJBISA-N 398.524 5.237 30 1 GKEF CCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819723 MTRSOOFBPFXYLR-ILRDDGFCSA-N 382.361 6.470 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822789 MKBXEZGJGKRYSL-XPIZARPCSA-N 396.388 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1 587906875 XFSBTBMSAQWFAS-UHFFFAOYSA-N 389.886 6.230 30 1 GKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC#N)(c2cc(C)oc2C(F)(F)F)N1 962947814 KJULTCNXILUTKG-XCLFUZPHSA-N 387.405 5.170 30 1 GKEF Cc1nnc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1 43078675 QIJJYGUDEMYDMJ-GFCCVEGCSA-N 387.270 5.324 30 1 GKEF CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 49066767 RCZOOURZSGYBGE-LUILSVGHSA-N 398.963 5.827 30 1 GKEF CCC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574893 PMDKRHAXQNLGMQ-UHFFFAOYSA-N 382.226 5.100 30 1 GKEF biogenic C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2Oc2ccc3ccccc3c2)C1 72185642 NAQJZCQZSXEFDD-JYORJYBGSA-N 375.472 5.141 30 1 GKEF CCCCCCCCCCCCOc1ccc2c(c1)SCc1n[nH]c(=O)n1-2 96929621 PXHZVFWGXHWLKS-UHFFFAOYSA-N 389.565 5.466 30 1 GKEF O=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2)CCCN1 103210448 CVIOHNVPGUZPIK-NJNXFGOHSA-N 392.971 6.024 30 1 GKEF C=CCc1cccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587109945 KYJUKIGRHSINDD-UHFFFAOYSA-N 384.323 5.920 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc2ccccc12 587876738 KVQYBXLPHATWHS-UHFFFAOYSA-N 382.290 5.051 30 1 GKEF C/C(=N\Nc1nc(-c2ccccc2)cs1)c1sc(-c2ccccc2)nc1C 1772571513 SCEIBGDQUYDBJV-BUVRLJJBSA-N 390.537 6.078 30 1 GKEF C[C@@H](C=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356445112 VHTIYEWWQLTGKK-YLSRMWDOSA-N 384.604 6.098 30 1 GKEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@@H]3OC(C)=O 2356677121 IEJJYGDZILCAPQ-MOYMBFSLSA-N 388.548 5.060 30 1 GKEF COc1ccc(-c2coc3c(/C(O)=N/Cc4cccs4)cccc23)c(C)c1 61928887 YEJIYYKOGSTDFZ-UHFFFAOYSA-N 377.465 5.983 30 3 GKEF C#C[C@]1(C(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 71789547 YBLWWCRFOBITAB-VGSPSRCMSA-N 394.599 6.287 30 1 GKEF CCCCCCCCCCCCCCC/C=C/C(=O)C[C@H](O)COC(C)=O 85583415 NLXNQLZUOMHEHB-SQAMQDMYSA-N 382.585 5.907 30 1 GKEF endogenous,in-man COc1cc(/C=C/C(=O)CC(=O)CCCCCCCCCC(C)C)ccc1O 85630836 UXCSFMQAMIGSLO-FYWRMAATSA-N 388.548 6.109 30 1 GKEF biogenic,in-vitro C=C1CC[C@H](O)C/C1=C\C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 113203519 MECHNRXZTMCUDQ-IJTMWEQYSA-N 396.659 7.641 30 1 GKEF C=C1CC[C@@H]([C@@H](C)CC/C=C(\C)C(=O)OC)[C@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1 238769487 HGWAKVNTEHEYNM-SREKEWTKSA-N 382.588 6.797 30 1 GKEF Fc1ccc(/C=C\c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c1 587150301 RUROQWUREKOIQB-RQOWECAXSA-N 375.247 5.061 30 1 GKEF N#Cc1cc(Cl)c2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2c1 587150438 PXOBTUQGFNTLAH-LJQANCHMSA-N 376.822 5.429 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587629782 HIRCPVZNBBXTBY-UHFFFAOYSA-N 383.597 5.360 30 1 GKEF C=CCOc1ccc(C(=O)/C=C/c2cc(OC)c(CCCC)c(OC)c2)cc1 27551850 FYEVCSKTNWEBGA-NTEUORMPSA-N 380.484 5.507 30 1 GKEF C[C@@H](CCC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 69482524 YJDGUMINSRNRRX-DEBIZMHESA-N 398.631 6.610 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)CC 96932777 WZHHNEPWZHEYMN-UHFFFAOYSA-N 391.686 5.093 30 1 GKEF CCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102975944 JFQFBPSCFKLPNX-LGDKYPPGSA-N 387.591 6.074 30 1 GKEF C=C[C@H](c1ccccc1)[C@@H]1C(=O)C[C@@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O 169714999 LBWLQGVPLIAHKC-HLMLHLEXSA-N 388.507 5.260 30 1 GKEF Cc1ccccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340057 UBAQGUCBJNTAOG-VWNXMTODSA-N 387.410 5.008 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C#N)c2ccc(Cl)cc2)N1 587695009 AYWNBFRYOYMVEF-MAZCYNQFSA-N 393.687 5.124 30 1 GKEF CCCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 1857772283 NVONQVVSVPBSDO-YADARESESA-N 398.616 5.379 30 1 GKEF C=C1C=C2[C@@]3(C)[C@@H](CC=C[C@]34[C@@H]1C4(C)C)CC[C@]21CCC2(CCCC2)[C@H]1CO 2356359432 KPDJTJLXFILHAA-HVDNXHQXSA-N 378.600 6.450 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356447309 ZRFXVBIFXLTLSA-XNNARXGKSA-N 396.659 7.763 30 1 GKEF CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=C[C@]1(O)C(C)=CC(=O)CC1(C)C 2356483295 IKVOLCVFLNPJTB-VWLOTQADSA-N 396.527 5.255 30 1 GKEF CCCCCCCCCCCC=CCC=CCCCCCCCCCCCC 2356511567 DAHSVKLBJOEDAN-UHFFFAOYSA-N 390.740 10.721 30 1 GKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 40164546 INDVLXYUCBVVKW-QLFGZKDCSA-N 398.675 7.555 30 1 GKEF endogenous,in-man C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@@H]1OC(=O)C=C1CO 40918608 IDZSBARYKPRHAX-HVCBDKPISA-N 386.576 5.436 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)NO)cc1 43663907 BXFUHOJZYKJHBK-UHFFFAOYSA-N 376.585 6.699 30 1 GKEF CCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)c1cnco1 49881577 OEBLIMXSFNVDCO-DEOSSOPVSA-N 385.548 7.008 30 1 GKEF Cc1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73296172 KILGHCQKPOPUTR-OAQYLSRUSA-N 399.881 5.062 30 1 GKEF CCCCCCCC[C@]1(OC)OC(=O)c2c(OCc3ccccc3)cccc21 84706302 LGTWHGAKIQPOKT-DEOSSOPVSA-N 382.500 5.986 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCC 86051422 FQDMIVAEHCVYBF-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF biogenic C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2cccc(C)c12 257522717 QKWGJTUEZOQNLJ-OFQSIMQFSA-N 396.527 5.250 30 1 GKEF O=C(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)F 587629811 IUYIBELZCZCIFF-UHFFFAOYSA-N 383.597 5.360 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 587911175 MCCSTUCWLUMXMK-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF CCCCCCCCc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962897897 LOZCCZSEUNOLTA-WIOPSUGQSA-N 397.534 5.591 30 1 GKEF C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)C(C)C)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O 1642676747 YVGVREFENMXHLV-AXNGDHQNSA-N 398.543 5.147 30 1 GKEF CCCCn1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1CCCC 1857638806 YZDLDYHVROIYIP-PHEQNACWSA-N 376.504 5.129 30 1 GKEF CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)CO 2356729471 JQVNCYNADFKYNN-PZUNEJSGSA-N 384.560 5.195 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1c(O)c(OC)cc2nc(C)oc12 2356819615 FDEWWNHOAMITBZ-LGZMKHIYSA-N 383.532 6.192 30 1 GKEF CC(C)Sc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C 40617294 IKJDCTSVMTYEMX-UHFFFAOYSA-N 376.481 5.429 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCCCCC=O 62238209 QAXXQMIHMLTJQI-UHFFFAOYSA-N 380.701 9.568 30 1 GKEF endogenous,in-man C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cccc(Cl)c1Cl 103521117 MWKNSICRYSJFLO-QGZVFWFLSA-N 392.282 5.531 30 1 GKEF CCCC[P+](CCCC)(CCCC)CCN1C(=O)c2ccccc2C1=O 138282309 GABISDOKYYGNKI-UHFFFAOYSA-N 376.501 5.701 30 1 GKEF CCCCCCCC[C@H](C)CCCCCCCCC[C@@H](C)CCCCCC 169622761 UPTZMORXVNZMSQ-SVBPBHIXSA-N 380.745 10.491 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 261497941 QQIOPZFVTIHASB-GGJXZKHNSA-N 398.675 7.843 30 1 GKEF endogenous,in-man C=CCc1cccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c12 587071159 KDSDPEVTQLYLRW-UHFFFAOYSA-N 380.278 6.327 30 1 GKEF C=CCc1cccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c12 587240395 JJMFLUCYQVVKMO-UHFFFAOYSA-N 397.478 5.154 30 1 GKEF CCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626534 TVNBFEHIZXYWEB-UHFFFAOYSA-N 375.287 6.574 30 1 GKEF O=C(c1ccc([N+](=O)[O-])cc1)c1c(C#Cc2ccccc2)sc2c1CCCC2 1772629076 YUSZXTYWOOXFSB-UHFFFAOYSA-N 387.460 5.166 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(F)c3)no2)cc1 1857566202 NNTCXPIZISYBQO-NTEUORMPSA-N 399.421 5.956 30 1 GKEF C=C1C[C@@]23C[C@@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H]1[C@@]2(C)CCCC3(C)C 2356660748 SJJGXFWSQSGCFF-MHHVOYGZSA-N 382.500 5.205 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1CC3)C(C)C 2356726670 QYRLBLXWMJYVLY-GFRBTFPJSA-N 396.659 7.619 30 1 GKEF CCCCCCCCCCCCCCCCC[C@H](O)[C@H]1O[C@H]1C(=O)N(C)C 43397078 FYZONGUWDAQAED-BHDDXSALSA-N 383.617 5.464 30 1 GKEF CCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2 64548610 VOPANWIMVYSHDU-UHFFFAOYSA-N 382.592 7.065 30 1 GKEF CCCCCCCC/C=C\CCCCCCCc1cc(=O)c2ccccc2n1C 66101180 HWNIHJHLKMPDLZ-KHPPLWFESA-N 395.631 7.728 30 1 GKEF COc1ccc2c(c1)CN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2 100890136 NJOFHKOATSZZIA-TYKWCNGQSA-N 385.511 5.133 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C)[C@@H](C)O 238782166 FAEMZMOJLVSKKR-DHIUTWEWSA-N 384.645 7.341 30 1 GKEF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(C#N)cc2[nH]1 586982461 ZKIGJUADMSNOMC-UHFFFAOYSA-N 384.277 5.289 30 1 GKEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587628492 UGAGRXQXDSMXDR-SECBINFHSA-N 383.295 5.895 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C)cc2)c(C=O)c1 587902496 XIYIQCANCDEBQD-UHFFFAOYSA-N 390.866 5.448 30 1 GKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccccc3O)cs2)cc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c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95579164 MJBNWQUMOVDNBL-CICSQNLLSA-N 394.474 6.038 30 1 GKEF CCCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103279371 OQNYXDYGWFWQHA-QHCPKHFHSA-N 399.525 7.166 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(Cl)c(Cl)s2)cc1 587920792 NEZCTFZVDUWXMA-UHFFFAOYSA-N 394.710 6.179 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@H]1Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 2356436549 PZXGSPGNWIJSIR-MBSDFSHPSA-N 394.467 5.112 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C/C=C(/C(=O)OC)CC/C=C(\C)CC/C=C(\C)CC1 13385100 PGOTWOCCQOQZSJ-MLSISWEZSA-N 384.604 7.642 30 1 GKEF COc1ccc([C@@]23Cc4c(ccc5ccccc45)[C@H](O2)C2=C(CCCC2=O)O3)cc1 102838590 QMHQTDFNLXXCTK-IZZNHLLZSA-N 398.458 5.353 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090708 VZRYNYNZLXPKHT-UHFFFAOYSA-N 395.612 5.013 30 1 GKEF Fc1cc(F)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587111895 SOUVZCGXDAWOFT-UHFFFAOYSA-N 394.265 5.664 30 1 GKEF N#Cc1ccc2c(C(=O)c3c(C(F)(F)F)cnc(Cl)c3Cl)coc2c1 587277842 FWFOPNIUOXBXCZ-UHFFFAOYSA-N 385.128 5.256 30 1 GKEF CCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603070 ZRODGBBEGSPVIT-URXFXBBRSA-N 382.500 6.253 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2[nH]cc(C=O)c2c1 963191364 OJFOKMPMIHQKAE-CLJLJLNGSA-N 391.474 5.193 30 1 GKEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CC 1857645391 YZYVQZMYGVNKEV-XSBOGERCSA-N 376.504 5.471 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1COC(=O)C=Cc1ccc(O)cc1O 2356556864 RELRHSKZDYDZFS-LEEZEASISA-N 384.516 5.453 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3cccc(F)c3)=CN2Cc2ccccc2)cc1 199716512 VOPHBGPXVLDARY-XMMPIXPASA-N 387.454 5.392 30 3 GKEF CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1Br 28948360 GAEJFSXYESDZOU-VBKFSLOCSA-N 389.409 5.160 30 1 GKEF CCCCCCCCCCC(=O)CCCCCNc1ccc(C(=O)O)cc1 43705705 GPUAEOZFNGTOHB-UHFFFAOYSA-N 375.553 6.457 30 1 GKEF Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(Oc2ccc(F)c(Cl)c2)n1 72185118 NXCUPCVHAVVCBC-UHFFFAOYSA-N 391.874 5.279 30 1 GKEF C=CCc1cc(C)ccc1/C=C/C=C/C(C)=C\Cc1oc(=O)c(C)c(OC)c1C 83924287 FDDUXCZCGGJQHT-PRLJZSOBSA-N 390.523 6.061 30 1 GKEF in-vitro CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 195441350 RGDROPLWZAWNIU-YGIMIAFASA-N 378.468 5.211 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238730865 VZCFBGNRAIJPLH-QVMRCSLBSA-N 396.659 7.763 30 1 GKEF CCCCCCCCCC/C=C/CCCCCC(=O)NCCS(=O)(=O)O 238786926 DSDWAWXRYCJRJU-VAWYXSNFSA-N 389.602 5.028 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2c(c1)C(=O)CC(C)(C)O2 587907008 ASBNBFKYRWWGBQ-UHFFFAOYSA-N 375.251 5.146 30 1 GKEF CC[C@@H]1O[C@H](OC2CC(C)(C)C(=C=CC(C)=O)C(C)(C)C2)[C@H](C)[C@H](C)[C@@H]1C 2356403719 SPMZYFXMWNQOPZ-BMFVKRBMSA-N 376.581 5.932 30 1 GKEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(C)=O 2356677120 IEJJYGDZILCAPQ-GCNVISTFSA-N 388.548 5.060 30 1 GKEF C/C(=N\Nc1csc(-c2ccc3c(c2)CCC3)n1)c1ccc([N+](=O)[O-])cc1 40975571 NBEMUQGBMCQPLW-LPYMAVHISA-N 378.457 5.043 30 1 GKEF CCCCCCCCCCOc1ccc([C@H](O)c2cccc(C(=O)O)c2)cc1 43300565 GHURZTAQCGAQQD-QHCPKHFHSA-N 384.516 5.986 30 1 GKEF CCCCCCCCCCO[C@@H](c1cccc2ccccc12)P(=O)(O)O 44388432 UYVBTXDBWASNCD-OAQYLSRUSA-N 378.449 6.173 30 1 GKEF CCCCCCCC/C=C/CCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 49877394 SJBVKZDOHMQBNR-MDZDMXLPSA-N 399.579 7.661 30 1 GKEF CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc-2cc1=O 64624977 QWLSXSQLURFPHW-UHFFFAOYSA-N 381.516 6.462 30 1 GKEF in-vitro N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 96271053 UIKTZFBTSQXZAS-UHFFFAOYSA-N 388.427 5.102 30 1 GKEF CCCCCCCCCCC[C@@H]1O[C@@H]1CCCOc1ccc(C(=O)OC)cc1 169340468 LPLWUWGAIYQDHA-XZOQPEGZSA-N 390.564 6.321 30 1 GKEF O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)c1cc(Br)ccc1O2 299831027 ISIGNTPRTCGRQQ-HXUWFJFHSA-N 394.268 5.462 30 1 GKEF CCCCCCOc1ccc(Br)cc1-c1nc2cccc(C#N)c2[nH]1 586981004 CYAIWJYMVXXOQD-UHFFFAOYSA-N 398.304 5.823 30 1 GKEF CCCCC#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587604757 YAUTYXMERNUSNK-BVAGGSTKSA-N 398.458 5.637 30 1 GKEF CC(C)Oc1cc(N=C(N)c2ncccn2)ccc1-c1ccc(-c2ccccc2)o1 653714953 DKDJVAVTNHSHGJ-UHFFFAOYSA-N 398.466 5.228 30 1 GKEF Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C#N)cc3)nc2c1 29050333 XHVLVAQYHNEEBU-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O 85544997 WUXSKPQNLRGYCH-BYGPWDBASA-N 397.647 6.288 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1 238748299 ZAXTWDYRIPXPNX-DEOSSOPVSA-N 380.657 8.514 30 1 GKEF CC(C)(Oc1ccc(Br)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586994883 AUMYTWALXAHGAV-UHFFFAOYSA-N 390.668 5.165 30 1 GKEF C=CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1CC=C 587480258 OGWRFGKIKTWTKY-HSZRJFAPSA-N 378.468 5.345 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 685935609 INDVLXYUCBVVKW-QVKHKUHGSA-N 398.675 7.555 30 1 GKEF biogenic,in-vitro C=C[C@@]1(c2ccc(CCCCCC)cc2)c2cc(OC)ccc2CCN1C(C)C 962085623 AHULQTMOKBHXLG-HHHXNRCGSA-N 391.599 6.514 30 1 GKEF N#CC[C@@]1(c2ccccc2Cl)c2ccsc2CCN1Cc1cccnc1 963002302 ZIHMXJMJGFROKS-OAQYLSRUSA-N 379.916 5.012 30 1 GKEF CCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)sc1N 1772634290 JRCRINMIMZWFPK-UHFFFAOYSA-N 386.605 6.648 30 1 GKEF COc1cc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1O 1857748441 ZINAIIWBNRJAMR-OEFJELFNSA-N 399.903 5.679 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCc1cc[nH]c1C=O 2356429101 KFRXOZCUEVYJHK-UHFFFAOYSA-N 387.652 8.578 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 2356688381 YEMKOKVPDACXID-ZZMLPANASA-N 384.604 5.886 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@H]23 2356738173 BELUAFNGWQJOGC-VMUUYFRHSA-N 384.604 5.886 30 1 GKEF C=C1CC[C@H](OC(=O)[C@H](C)CC)C(C)(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356766503 LMGHQPYTFDSRQI-JJXUHFIVSA-N 398.499 5.122 30 1 GKEF C=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(OC)cc2)CC1 27863150 SAORZEZRXCAMLT-UHFFFAOYSA-N 378.541 5.273 30 1 GKEF C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCc4ccc(C#N)cc4)ccc3CC[C@@H]12 40950122 UBDQBBFPMZFAAI-GPXOXTDOSA-N 389.495 5.232 30 1 GKEF CCCCCCCC[C@H](N)Cc1ccc(OC)c(OCCc2ccccc2)c1 43910608 GCJGOTJJJSHTKU-QHCPKHFHSA-N 383.576 5.937 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C1CCCC1)([C@@H](C#N)c1ccccc1)CC2=O 587469767 PGMYLKYWSOKOFA-SQJMNOBHSA-N 389.495 5.546 30 1 GKEF C#CC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 621478235 JAXBSBHMOSAMDR-SFVMXRIYSA-N 382.588 5.545 30 1 GKEF Cc1sc2c(c1C)CCN[C@@]21C=C(c2ccccc2)C(=O)C=C1c1ccccc1 963007847 ILGHKWXGFCTDMZ-AREMUKBSSA-N 397.543 5.456 30 1 GKEF CC1=C2C[C@@]34[C@H]5CCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@]4C[C@@]43CCC6)[C@@]2(CC1)[C@H](C)C5 2356779914 YVFOXFLFOILSIS-BYYRDPSPSA-N 399.622 6.260 30 1 GKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccccc3)c2c1 13859734 QRRQSTIPCGOUSQ-UHFFFAOYSA-N 398.465 6.376 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)COC)cc1 43663882 HOXLXHMPCYTULV-UHFFFAOYSA-N 389.624 7.409 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)NCc3ccccc3)cn2)cc(C(C)C)c1 72183462 AANXDALTWSQWNQ-UHFFFAOYSA-N 375.472 5.231 30 1 GKEF CCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCC 118613400 CMYHRIYCOQTQRW-SVBPBHIXSA-N 380.745 10.491 30 1 GKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118922337 UGJGECKMPYYWIT-MKDJZKTKSA-N 397.647 7.634 30 1 GKEF Cc1ccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)c3ccccc3n2)cc1C 169303161 AHQOLSSUVNLOGW-UHFFFAOYSA-N 377.447 5.643 30 1 GKEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2ccccc2c1 169721900 NXQYDNYPQWGWCT-PQNGQFLHSA-N 392.458 5.471 30 1 GKEF CCCCCCCCCCCCCCCC(=O)OC/C=C\c1ccc(O)cc1 238778555 YBZFVTUJHRBZMO-NXVVXOECSA-N 388.592 7.430 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(Cl)cc(Cl)c1)CC2=O 587463493 XMNCREOPXJHKFJ-HXUWFJFHSA-N 390.266 5.426 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)c(N)cc1Cl 587900941 SFJOOXYXBXHBAL-UHFFFAOYSA-N 398.289 5.563 30 1 GKEF CCCCOc1c(Cl)cc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903962 WVTQUCXYLZBHFK-UHFFFAOYSA-N 383.702 6.234 30 1 GKEF CCOC(=O)C[C@]1(CC(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188510 KAVZVRMULRDDQX-ILBGXUMGSA-N 390.527 5.004 30 1 GKEF CC(C)c1cc(O)cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963193946 MOQLSURPHRMYDO-IZZNHLLZSA-N 382.507 5.728 30 1 GKEF O=C(/C=C/c1ccco1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857544367 YUXSPZYTMILKDO-CSKARUKUSA-N 379.818 5.971 30 1 GKEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C4C(=O)C=C[C@@H]4[C@@]3(C)[C@@H](O)C[C@H]21 2356584977 YYYDEEUGLXOKML-XVCBTJFWSA-N 382.588 5.708 30 1 GKEF CCCCCCCCC=CCCCCCCC=CCCC=CCCCC(=O)O 2356620628 YZGHHOSIGGODQN-UHFFFAOYSA-N 390.652 8.781 30 1 GKEF CCCCN(CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)CCC 26831394 KRXAPJACJRXRGS-AREMUKBSSA-N 397.603 5.319 30 1 GKEF COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1 28477581 MRJDNDRTTJSDAH-SYZQJQIISA-N 390.414 5.374 30 1 GKEF CC(C)=CC/C(C)=C/CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 82158124 ZESFGBKJACIUEY-DCBKTECLSA-N 392.495 5.935 30 1 GKEF CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)OC 85832241 ASEOLGYFIXYYFV-HJWRWDBZSA-N 388.592 7.369 30 1 GKEF endogenous,in-man CCCC[C@@]1(Cc2ccccc2)CC(=O)C([C@H](CC)c2ccccc2)=C(O)O1 100785370 ZHXRIUAIPNJSJD-PXDATVDWSA-N 378.512 6.111 30 1 GKEF CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1 102926539 OALCLVKLHDPEPZ-QWNBWADCSA-N 398.886 5.556 30 1 GKEF C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2C(COC(C)=O)(COC(C)=O)CCC[C@]21C 238752115 NNZADRCNRUCYEK-XGJMDTLCSA-N 388.548 5.394 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C(=C\c3ccc(F)cc3)c3cccs3)nc2c1 587164491 SGCHNXCRPGAZLP-NVNXTCNLSA-N 379.847 5.877 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(F)(F)C(F)(F)F)c1 587912753 NKEYVLNLGHFPBR-UHFFFAOYSA-N 378.699 5.542 30 1 GKEF Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 587967159 LRBKQTMDKVBGLZ-VOTSOKGWSA-N 398.306 5.805 30 1 GKEF Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccc(Cl)c(Cl)c2)cc1 653689958 BXRBYEOMMGKDHJ-BRJLIKDPSA-N 398.268 6.727 30 1 GKEF C=CC[C@@]1(O)C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#N)[C@@]2(C)CC[C@@H](O)C[C@H]12 1911581228 MYRXYZZZJZBCJS-KNMTYTDVSA-N 399.619 5.473 30 1 GKEF CC[C@H](CC=CCCC(=O)O)CCCCC[C@@H](C=O)[C@@H]1C=C(CCN)CC1 2356307765 QOOVXEMIAXGRDM-BVSLBCMMSA-N 377.569 5.275 30 1 GKEF CCCCCCC=CC[C@H](CC)CCC[C@H](CCc1ccccc1)CC(=O)O 2356349258 APKIEHGOXFERQX-UKILVPOCSA-N 386.620 7.823 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@H](CCC=C(C)CCC=C(C)CC[C@@H](O)C(=C)C)CO1 2356463961 SVMBBDHQQNUOEU-ZRBLBEILSA-N 390.564 5.593 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@H]3CCC[C@]36C[N@]6C4)[C@@]25CC1 2356527225 ZBMKLGHAVKTDIG-CQBXYWAZSA-N 375.600 6.095 30 1 GKEF COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1ccc2c(c1)OCO2 29326315 DJYDZFGWGZTOGL-ZZXKWVIFSA-N 378.449 5.357 30 1 GKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820991 RWHKYCDNDDPMGB-KKFSNPNRSA-N 386.664 7.389 30 1 GKEF COc1cc(OC)c(-c2ccsc2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 35272804 BJEMFAXEBMEXDV-BQYQJAHWSA-N 394.448 5.027 30 1 GKEF CC(C)(C)c1cc(/C=C2\C(=O)ON=C2c2cccs2)cc(C(C)(C)C)c1O 40684942 APSYDYIUZSZKTD-UVTDQMKNSA-N 383.513 5.393 30 1 GKEF CCCCCCCCCC[C@H](C#N)CCCCCNc1ccc(C(=O)O)cc1 43706205 CDWMEABDEMWIJA-NRFANRHFSA-N 386.580 7.028 30 1 GKEF C[C@]12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3 71330945 BGOCJRFHBHYXIZ-UWUFYVNFSA-N 392.589 6.489 30 1 GKEF CCC(CC)c1nc2c(N3CCC[C@H](C#N)C3)ncc(-c3cccc(F)c3)c2[nH]1 169313004 JQIHOOPJZBOFHD-OAHLLOKOSA-N 391.494 5.408 30 1 GKEF Fc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1Cl 586910163 MOZPAHIKYQGNCJ-FQEVSTJZSA-N 378.875 5.005 30 1 GKEF N#Cc1cccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12 587072192 XKFSRCCQXHVVEB-FMIVXFBMSA-N 385.854 5.837 30 1 GKEF C[C@H](C#N)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625466 IGQFEGUJLIRZBX-SNVBAGLBSA-N 382.307 6.500 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1 587901498 FUFQJPPRMYHXTH-UHFFFAOYSA-N 392.842 5.269 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1Oc1ccc(C(C)=O)cc1 587916107 CHXDHMJAWWZOHG-UHFFFAOYSA-N 394.829 5.882 30 1 GKEF Cc1ccc(-c2ncc(OCc3ccccc3)cc2-c2ccc(C#N)cc2)cc1 653688501 BLYCHICSICYTJE-UHFFFAOYSA-N 376.459 6.175 30 1 GKEF O=C(C1=C(O)/C(=C/c2ccc(Cc3ccccc3)cc2)CCC1)c1ccccc1 653875542 SFMCGRVSMJKYTK-LYBHJNIJSA-N 380.487 6.540 30 1 GKEF Cc1c(C(=O)/C=C/c2cccc(F)c2)cc2cccn2c1C(=O)c1ccccc1 1857768886 IFJZDJPHYFBJPN-OUKQBFOZSA-N 383.422 5.514 30 1 GKEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 2356452064 CLNOLKVURQCKGV-XQUALCHDSA-N 388.548 5.330 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@@H](C(C)C)N(C)C1=O 2356647587 CFYZWMOGIXBXRL-YZQWDFSPSA-N 399.575 5.075 30 1 GKEF Cc1cc(Br)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 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5.634 30 1 GKEF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587014587 NPIDIWBIAKMYRU-UHFFFAOYSA-N 375.844 5.059 30 1 GKEF CCCCCCCCCc1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099137 BGHPZNBRDKTAPQ-UHFFFAOYSA-N 385.551 7.356 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1 587903449 GFLIIAYRURRTLD-UHFFFAOYSA-N 384.947 6.352 30 1 GKEF C=CCNc1cc(Oc2c(C)cc(C)cc2C)cc(Nc2ccc(C#N)cc2)n1 653703216 SQBIJACYAIOBLP-UHFFFAOYSA-N 384.483 6.012 30 1 GKEF CCCC(=NO)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772612994 PHSOYJRFHUPAOU-GMKZXUHWSA-N 385.548 5.883 30 1 GKEF FC(F)(F)[C@@]1(C#CC2CC2)NC(=Nc2ccccc2)Nc2ccc(Cl)cc21 1857558998 RAYDPKFFHSBISO-IBGZPJMESA-N 389.808 5.214 30 1 GKEF C=C1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1O 2356437726 DQZXJJBRXCUVKA-DXMRHXQDSA-N 398.675 7.555 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@@H]2C1 2356593413 JOOKCBDAPGWADA-IZIIKQMZSA-N 380.484 5.027 30 1 GKEF 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375.641 7.593 30 1 GKEF CCCC[C@](C#N)(O[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C)c1ccccc1 299815634 RFRXJCCNBXBDKH-KHDPWKCJSA-N 398.443 5.812 30 1 GKEF C[N@+]1(CC2CC2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846026 AINYDMAWYSRABK-YUNYQUCWSA-N 385.575 5.684 30 1 GKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@](C)(CC)OC1=O 299851797 JVUIKWWCZHVYRL-QHCPKHFHSA-N 396.568 6.506 30 1 GKEF N#Cc1cc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2cc1C#N 587014980 BQPCNRVZQVPOKY-UHFFFAOYSA-N 396.262 5.404 30 1 GKEF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587151103 QBQLQWVZAIYGMI-SSDOTTSWSA-N 393.262 5.030 30 1 GKEF N#Cc1cc(F)ccc1-c1nc2c(C(F)(F)F)c(Br)ccc2[nH]1 587156983 FTVAWZGPRPLFCH-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3C(F)(F)F)C2=O)ccc1O 653690521 PNSPXNFILNIECV-IUBLYSDUSA-N 388.385 5.640 30 1 GKEF CC/C(=N\NC(=N)N/N=C(\CC)c1ccc(Cl)cc1)c1ccc(Cl)cc1 653723514 FZCYPAVXIXBSRJ-GJHDBBOXSA-N 390.318 5.036 30 1 GKEF CCCCCCCCCCCCCCCC[C@](C)(O)C[C@@]1(C)OC(=O)C[C@@H]1O 2356338691 BOZAKLGASKUEFD-OEMFJLHTSA-N 398.628 6.065 30 1 GKEF CC1(C)Oc2c(C(=O)C=Cc3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@@H]21)O3 2356478572 JBBGZRUAGCHOGS-LEHBWIKQSA-N 390.479 5.494 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1 2356649364 JWSLZUWWVCNSGC-UHFFFAOYSA-N 387.652 8.578 30 1 GKEF Cc1c(C#N)c(Cl)nc2c3c(sc12)NC(=O)C[C@H]3c1ccccc1Cl 45258836 RWOFRSMYUDDPAI-JTQLQIEISA-N 388.279 5.257 30 1 GKEF C[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O)C=C12 141914068 PGYFAURXHBFUOV-IHCGVPMVSA-N 376.544 6.114 30 1 GKEF Cc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 299858240 DMJRMGPQAIDOGF-CXUHLZMHSA-N 391.492 5.000 30 1 GKEF O=C1CS/C(=N\c2csc(-c3ccc(Cl)cc3)c2)N1c1ccccc1 299867292 XVHLVHLCIABTDC-VZCXRCSSSA-N 384.913 5.836 30 1 GKEF O=C(c1c(-c2ccccc2C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633662 IKKWVOMIKFDBDC-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF CCCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O 653778463 ULNZBAXHDFQBCE-UHFFFAOYSA-N 382.456 5.611 30 1 GKEF CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 653897392 ADHMNAODOVONMA-OAQYLSRUSA-N 377.484 5.179 30 1 GKEF CCCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 36294653 ZWVZYXMEZOIWEQ-NQHRYMMQSA-N 388.636 6.732 30 1 GKEF in-vivo CCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 66078478 ORLGRYVAVYRPCN-FBMGVBCBSA-N 390.564 6.658 30 1 GKEF FC(F)(F)c1ccc([C@@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1 66114011 RIISFISZNKVXOC-CZAKTJCCSA-N 382.813 5.009 30 1 GKEF Cc1ccc([C@H]2C[C@@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172214 USEKRKPHDCIWDN-FCHUYYIVSA-N 380.443 5.417 30 1 GKEF COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2 82046987 HHJCKWGLQUYQRD-HXUWFJFHSA-N 379.500 5.509 30 1 GKEF Cc1cc(Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)ccc1Cl 103293243 JHDYNQCMHOHVFZ-YDZHTSKRSA-N 393.899 6.496 30 1 GKEF CC(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 137686822 QDIMJFMCSOENRG-BHDBXCGQSA-N 398.631 6.344 30 1 GKEF CC(C)=CCC/C(C)=C/COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 169335179 RYBDIFMRNJTNCK-JUXRVNOLSA-N 376.496 6.360 30 1 GKEF C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@@H](N=C)[C@@](C)(C=C)CC[C@@H]1C3(C)C 238741238 MZBHKWHZOFBSGI-XQHQYKGYSA-N 390.571 5.782 30 1 GKEF CCOc1cc(/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1OC(F)F 587131398 ZWIARUGXCRBGIX-GQCTYLIASA-N 389.789 5.258 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc2c(C)cccc12 587915534 XBICCTPAYPAFMH-UHFFFAOYSA-N 375.777 5.624 30 1 GKEF N#CCCCC[C@@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@H]2CCCN21 963099447 HIADZMDZJOIWFY-GCJKJVERSA-N 383.898 5.222 30 1 GKEF CC[C@]1(c2cc(F)ccc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208252 SDLFWRFAFYDRLW-JWQCQUIFSA-N 388.461 5.741 30 1 GKEF CCCC[C@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 6019341 RFRXJCCNBXBDKH-JAVYVFHGSA-N 398.443 5.812 30 1 GKEF C=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(=O)O 14822860 PASMASQJCDKBJK-QHAWAJNXSA-N 382.585 6.390 30 1 GKEF endogenous,in-man Cc1ccc(N2CC3=C(CC(C)(C)CC3=O)N(c3ccc(Cl)cc3)C2)cc1 64548894 JDIQAJUKHPEMJO-UHFFFAOYSA-N 380.919 5.576 30 1 GKEF C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3cc(Cl)ccc3Cl)nc2)C1 72103272 LRRMHUIWYJVZHK-YGBQUJJQSA-N 394.302 5.294 30 1 GKEF CCCCCCCC/C=C/CCCCCC/C=C/CC/C=C/CCCC(=O)O 102182095 YZGHHOSIGGODQN-OWWJQZNRSA-N 390.652 8.781 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](O)CC(=O)O1 139608125 QRTDJLSPJIJKPW-PKTZIBPZSA-N 382.629 7.095 30 1 GKEF CCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1 207153188 CQWIVEYZKXUDGV-QFIPXVFZSA-N 378.509 5.453 30 1 GKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)COC(=O)CCC(=O)O)C1 238738196 PIZWFWRAQHQQQV-JQIUZPNUSA-N 388.548 5.530 30 1 GKEF CC(C)(C)c1cccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12 587229667 ASCSOORHALEIAP-UHFFFAOYSA-N 381.483 5.406 30 1 GKEF CCCCCC1CCC(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CC1 587906568 LJSSKBPYCYJGCL-UHFFFAOYSA-N 394.986 7.603 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@@H]1Cc2cc(C)ccc2C1=O 1772635555 FDNONNIZVXIZQU-NZQKXSOJSA-N 385.507 5.167 30 1 GKEF Fc1ccc(Nc2ncccc2/N=C/c2nc3ccc(Cl)cc3s2)cc1 1772641734 PRESBUSBSOIYEU-FOKLQQMPSA-N 382.851 5.978 30 1 GKEF C=C(CCC=C1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]34CC[C@H](O)C[C@@H]3CC[C@@]21OC4)C(C)C 2356495102 FTLICNMHWMKCKU-LGSZOJFGSA-N 398.631 6.442 30 1 GKEF C=C1CCC=C(C)C[C@@H](OC(=O)C=Cc2ccc(O)cc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biogenic Cc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1 66080183 RSRYREDALKYACO-UHFFFAOYSA-N 396.534 5.515 30 1 GKEF CCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O 85426407 KFZPNXQHABIFMZ-UHFFFAOYSA-N 394.489 5.163 30 1 GKEF in-vitro CCCCc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)cc1 102255175 LQAWTGBUAMMJIN-UHFFFAOYSA-N 394.511 5.969 30 1 GKEF CC(C)C/C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 238756501 ZRFXVBIFXLTLSA-VMJUFPTPSA-N 396.659 7.763 30 1 GKEF CCCCCCC[C@H](O)CCCCCCC/C=C/[C@H](O)C[C@H]1CC=CC(=O)O1 473122932 KAEZJRFEUHJZBA-LIZMGZPOSA-N 394.596 5.617 30 1 GKEF Cc1csc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587899028 RFBVGWJYSYGTKB-UHFFFAOYSA-N 388.319 5.227 30 1 GKEF CCCCCCCCCCn1cc(CN2CCCCCC2)c2c(F)cccc21 1772630700 LVNZVKKZNZOCGW-UHFFFAOYSA-N 386.599 7.297 30 1 GKEF C=CCCCCCCCCCOC[C@@H]1CCCN1[S@](=O)c1ccc(C)cc1 1857643685 WARQLLMXYHJJGC-WXVAWEFUSA-N 391.621 5.805 30 1 GKEF C[C@@H](C=CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356800041 PPTZQYHPGFMZNH-VZOUDTPKSA-N 398.631 6.488 30 1 GKEF CCCCCC/C(=N\OCCCCC(=O)O)[C@@H](Cc1ccccc1)n1ccnc1 13738900 HLTDQWLFUFJCDJ-FNBPXTNNSA-N 399.535 5.265 30 1 GKEF CC1(C)CC=C(c2ccc(O)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 27645098 AEEKZFJCGVJYIA-UHFFFAOYSA-N 394.470 5.603 30 1 GKEF C[C@H](NC(=O)c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705091 KOWDMYRONSYFDJ-GAJHUEQPSA-N 388.898 5.356 30 1 GKEF CCOC(=O)C(/C=N/c1cc(Cl)c(-c2ccco2)c(Cl)c1)=C(/O)OCC 101715267 AQEKUGLDXQUDLY-AGSNZIIGSA-N 398.242 5.325 30 1 GKEF COC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C(C)C 299848084 HFUDJUPGWFSSOJ-AWTKLGPVSA-N 380.488 5.216 30 1 GKEF CCCCCCCCC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 473086968 JFFBGKRXGVWTOK-UHFFFAOYSA-N 390.571 5.651 30 1 GKEF N#C[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504881 GUVSILGKDHXZCT-ICSRJNTNSA-N 385.385 5.225 30 1 GKEF C=CC[C@H](/C=C(\CC)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)CC 587817385 BMGKSWKIXPVUTK-PSVBVPPASA-N 380.345 6.102 30 1 GKEF CCCCCC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820469 PNKRZIFWCGUJSU-RDMNXSCOSA-N 380.345 6.246 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1 587914292 AEAMNBBPJXKULQ-UHFFFAOYSA-N 376.765 5.157 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnncc2[nH]1 587964953 KHURQKKIFXLLCB-GGACAZNLSA-N 394.563 5.290 30 1 GKEF CCCC#CC#C[C@H](CCCCCCC=CC#CC#CCCC(=O)OCC)OC 2356422467 MPDYIUHPIVOTBJ-RUZDIDTESA-N 394.555 5.055 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)OC)COC(C)=O 2356452109 FALZOOWSJAQSFX-VIZSFHNOSA-N 376.537 5.228 30 1 GKEF C=C[C@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](C)[C@H]12 2356516525 AJCUWDKHNSBHGJ-OWSSJKPGSA-N 398.675 7.267 30 1 GKEF CC(C)(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O 28459307 YGLBOKJOQZKVMD-UHFFFAOYSA-N 398.458 5.419 30 1 GKEF COC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(C#N)cc2)cc1 39242727 BXTKANDSJQZVHL-NRFANRHFSA-N 393.826 5.297 30 1 GKEF CCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 85568651 GNUNOKSCGSDTIV-UHFFFAOYSA-N 388.548 6.675 30 1 GKEF biogenic,in-vitro C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(/C=C/C(C)C)cc(O)c3oc12 238763575 BNMRXDRRGVXHMD-BQYQJAHWSA-N 380.440 5.196 30 1 GKEF Oc1[nH]c2ccc(Br)cc2c1N=NC(S)=Nc1ccc(F)cc1 253993219 PSCATEPWKBMJOU-UHFFFAOYSA-N 393.241 5.476 30 1 GKEF FC(F)(F)c1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1Br 587090217 NRKQHGSEGZCFAK-MRVPVSSYSA-N 399.491 5.268 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 587906815 UACFTNRWMBREAG-UHFFFAOYSA-N 394.257 6.210 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc3c(O)ncnc23)cc1 587921125 TVBUSUXMEJDWAP-UHFFFAOYSA-N 392.867 5.126 30 1 GKEF COc1nc(-c2cc3ccccc3o2)cc(-c2ccc3ccccc3c2)c1C#N 653719873 AWQRPTIXSXVXHS-UHFFFAOYSA-N 376.415 6.195 30 1 GKEF O=C(/C=C(\Nc1cc(Cl)c(F)c(Cl)c1)c1ccccc1)c1ccccc1 199266144 ATWRNZLZNAFDQX-UYRXBGFRSA-N 386.253 6.468 30 3 GKEF C=C1[C@H](C)CC[C@@]2(C)c3c(cc(C(C)C)c(OC(C)=O)c3OC(C)=O)C(=O)C[C@H]12 13299503 MAVOCZBMZFQSDK-SGZOZZLJSA-N 398.499 5.107 30 1 GKEF biogenic C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)C1 72182539 PASVNMMFLLGSNW-NFRDLQMXSA-N 375.472 5.141 30 1 GKEF CC(C)Nc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N 95592356 XQCSOAOFIRIBOT-UHFFFAOYSA-N 394.931 5.781 30 1 GKEF CCc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1 587626901 YOCLTCPUIYNUQY-UHFFFAOYSA-N 382.307 6.307 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(OCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 653759969 SZNZJMUEISRLLV-NRUSOEPOSA-N 392.539 5.632 30 1 GKEF Cc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)o1 1857549577 LJLGLQXLFHTQCG-MDWZMJQESA-N 385.419 5.718 30 1 GKEF CC1=CC[C@H]2[C@@H](C=C[C@@H]3[C@H](C)C=CC=C[C@@H](C)OC(=O)[C@H](C)C(=O)C=C(O)[C@H]23)C1 1857766550 MHXKMAAKEHGISP-LLWAYUMJSA-N 396.527 5.102 30 1 GKEF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@@]12OC(O)=C(C)C2=O)CCCc1ccoc1 2356307996 JDFBYLNNSHFGOV-OZCPBBFRSA-N 396.527 5.915 30 1 GKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Cc2ccc(O)cc2)C(C)(C)CCC1 3993440 WKZPWMRGEOWZTC-PPBWNBFDSA-N 390.567 7.035 30 1 GKEF CCCCCC[C@@H](CC(=O)O)C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1 13679400 UOBFNJXLVSPHNN-NRFANRHFSA-N 396.914 5.984 30 1 GKEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)ccc3C2)c(O)cc1OCC=C(C)C 15121035 CQIPZJOPCSXCNV-GOSISDBHSA-N 394.511 5.625 30 1 GKEF biogenic CCCCCCCCCCc1cn(C(c2ccccc2)c2ccccc2)nn1 72180803 GHOUMMLDQPBOPJ-UHFFFAOYSA-N 375.560 6.599 30 1 GKEF C[C@@]1(c2ccc(Br)c(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587499841 PNAKODVDAFCGCL-NRFANRHFSA-N 396.284 5.080 30 1 GKEF COc1cc(C#Cc2cc(Cl)ccc2OC)cc(-c2cccc(C(=O)O)c2)c1 587904296 HUBDCGVTHZECNS-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF CCCCCC[C@H](C)NCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906240 WCSYWBYBWNKJNT-IBGZPJMESA-N 383.963 6.197 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(SCC(=O)O)c2ccccc12 587919365 LWKMPYJMIKWMCK-UHFFFAOYSA-N 382.868 5.078 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CC=C(C)CCC=C(C)CC[C@H]1[C@@]1(CC2)CO1 2356393651 OWVLOVXPEXDJOR-HFOXQMJASA-N 386.576 6.456 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC5(CCCC5)C[C@@]4(C)N3)=CC(C)=C2C1 2356403352 GUXYBAYFQXLQPS-WQVMOJNHSA-N 393.659 7.497 30 1 GKEF CCCCCCCCCCCCCC=C(C)C(=O)N[C@H](COC)COC(C)=O 2356491192 FPCGSXVPELFJGR-JOCHJYFZSA-N 397.600 5.328 30 1 GKEF COc1ccc([C@@H]2C(=O)CC[C@@]2(C#N)c2ccccc2OCc2ccccc2)cc1 2487514 OFEDBDAAYWPLJN-CLJLJLNGSA-N 397.474 5.182 30 1 GKEF O=C(O)c1cc(N/N=C2\C[C@@H](c3ccccc3)Oc3ccccc32)ccc1Cl 13136060 YUEYQNVPRUJWIL-ARCUFYBBSA-N 392.842 5.378 30 1 GKEF O=C(/C=C/c1cccs1)c1ccc(Nc2ccnc3ccc4[nH]ccc4c23)cc1 43022321 BAKQFIDAVLMUGU-JXMROGBWSA-N 395.487 6.417 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2cccnc2OCc2cccc(F)c2)cc1 72182611 APFLWFXKLGXVBJ-UHFFFAOYSA-N 379.435 5.171 30 1 GKEF C=CC(C)(C)C1=Cc2c(c(C(C)(C)C=C)c3oc(=O)ccc3c2O)OC1(C)C 85990403 OPQNNWVPHFUNEH-UHFFFAOYSA-N 380.484 5.729 30 1 GKEF endogenous,in-man O=C1C(O)=C([C@@H](Sc2ccc(F)cc2)c2ccccc2)C(=O)c2ccccc21 95596647 SAQBGMMZRGDHCN-QHCPKHFHSA-N 390.435 5.550 30 1 GKEF CCCCCCCCCCCCCC/C=C/C/C=C\C/C=C\CCCC(=O)O 238784863 XQNWNUVNDFXTBX-BOPVMNNXSA-N 390.652 8.781 30 1 GKEF CCCCCCCC[C@H](C)CCCCCCCCC[C@H](C)CCCCCC 169622763 UPTZMORXVNZMSQ-SXOMAYOGSA-N 380.745 10.491 30 1 GKEF Cc1ccc(-c2cc(-c3nc4ccc(C#N)cc4[nH]3)c3cccc(Cl)c3n2)o1 587083124 HLDHGXXQMIEMSN-UHFFFAOYSA-N 384.826 5.872 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)on3)coc2c1 587278280 MJNUFYXZPLQHPL-UHFFFAOYSA-N 383.190 5.497 30 1 GKEF C[C@]1(c2cnc3cccnc3c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191697 HHAZVFQLLQAQQG-UIOOFZCWSA-N 390.490 5.016 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)ccnc1Cl 963207618 RJYVNERUXPHMAX-CTNGQTDRSA-N 394.305 5.601 30 1 GKEF CCOc1cccc(/C=N/c2ccccc2C(=O)c2ccc(Cl)cc2)c1O 1857756279 JZPGYSOXDWQVOU-ZVHZXABRSA-N 379.843 5.426 30 1 GKEF C#Cc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1 13740236 FMIDNPGEFXIEDY-DQSJHHFOSA-N 395.546 5.977 30 1 GKEF CCOC(=O)[C@](C)(C#N)C(c1cccc2ccccc12)c1cccc2ccccc12 28865480 CMDURJYEQNEFRD-HHHXNRCGSA-N 393.486 6.218 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccc2ccccc2c1)c1cccc2ccccc12 28865625 KIQFYXQRTULPSW-DQEYMECFSA-N 379.459 5.828 30 1 GKEF CCCCCCCC[S@@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1 43910330 NVGVTYCODIVMOY-NDEPHWFRSA-N 392.568 6.279 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 72179711 NVCVWQMJPVEEMX-AWNIVKPZSA-N 383.274 6.469 30 1 GKEF COc1cc(/C=C/C(=O)c2ccc(Cl)s2)ccc1OCc1ccccc1 84564627 LSWRXSOQTDUHCN-VQHVLOKHSA-N 384.884 5.885 30 1 GKEF CC(C)N(C(=O)C1CCCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)O 103267225 GPEGOJFBMAUPSP-UHFFFAOYSA-N 389.561 5.556 30 1 GKEF CC(C)CCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370038 LNQKGBWWMQAGMB-INXNGHJVSA-N 399.575 5.298 30 1 GKEF C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](CC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 169621699 XDNXSIVIJJJCKQ-SMKAPGMPSA-N 398.587 5.744 30 1 GKEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1 299833547 PWMHSSNCLODYTQ-ZDUSSCGKSA-N 380.387 5.594 30 1 GKEF Cc1cc(F)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587109275 FTZNWNLCHVJBTP-UHFFFAOYSA-N 376.275 5.639 30 1 GKEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587189951 GTMBZIXVZWZEOC-VIFPVBQESA-N 399.294 5.612 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1 1772601803 ZBXYHYPJCRZOLO-UHFFFAOYSA-N 387.446 5.655 30 1 GKEF C=CC[C@@H]1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493603 SIDMSDWMVNNYDB-NRFANRHFSA-N 387.523 6.759 30 1 GKEF CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1 26401699 NTKYCZMKFFDWNR-UHFFFAOYSA-N 375.512 5.159 30 1 GKEF C[C@](O)(CSc1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801485 SFYWJHSYXHRAAC-SFHVURJKSA-N 394.393 5.197 30 1 GKEF COc1ccc(-c2cncc(C#N)c2Nc2cc3cc[nH]c3cc2C)cc1OC 40953540 ZEGIXAPFKAAIOT-UHFFFAOYSA-N 384.439 5.171 30 1 GKEF CCCC[C@H](CC)COC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573477 DZNQZQRCXPJGSE-QMMMGPOBSA-N 391.274 5.355 30 1 GKEF biogenic CCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC 71295144 GJCVIJHYDLNVNS-NBVRZTHBSA-N 381.604 7.736 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccccc1Cl 103522899 YKORPFJUONJFKJ-LJQANCHMSA-N 385.891 5.514 30 1 GKEF CC(C)=CC(=O)/C=C(\C)CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 156204819 NWTCYOAKBSTWBB-LTGKGENASA-N 396.483 5.405 30 1 GKEF C=C1C[C@]23C[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]1[C@]2(C)CCCC3(C)C 238777136 SJJGXFWSQSGCFF-JLBXKHJVSA-N 382.500 5.205 30 1 GKEF O=C1CCCCCCCCCCC(=NOCc2ccc(Cl)cc2)CCCO1 472780704 LIHIQLFTJROFPB-UHFFFAOYSA-N 393.955 6.451 30 1 GKEF N#Cc1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1C(F)(F)F 586896445 LXRGJYFUWDHKGF-UHFFFAOYSA-N 379.341 5.493 30 1 GKEF CCCCNc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587914657 AVILXLZNTONFMD-UHFFFAOYSA-N 376.815 5.008 30 1 GKEF CC(C)=CCC/C(C)=C/CCC#CC[C@@]1(C)CCc2cc(O)c(C)c(C)c2O1 27627194 MXPKUKMNOSAAEU-DKGRHVEHSA-N 380.572 6.959 30 1 GKEF CCCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21 43544000 CLCBSGXRBWEMTE-KRWDZBQOSA-N 399.962 7.387 30 1 GKEF N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2 53294813 DVJXKFMYASKDOH-UHFFFAOYSA-N 390.533 5.536 30 1 GKEF N/C(=N/c1cccc2ccccc12)SCC(=O)c1ccc(-c2ccccc2)cc1 68583988 HHRCCXUGLRSHID-UHFFFAOYSA-N 396.515 6.069 30 1 GKEF biogenic C=CCOC(=O)N1CC[C@H]2C[C@@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12 72137783 OOIBKSKXZOAFFJ-HNAYVOBHSA-N 387.401 5.929 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 95590476 BNDUKXQLGVTYAZ-PVOYRIJTSA-N 375.468 5.594 30 1 GKEF CCCCCCCC/C=C\CCCCCCCc1nc(-c2ccccc2)n[nH]1 146353601 UVQQRLHNGADUPL-KTKRTIGZSA-N 381.608 7.662 30 1 GKEF CCOC(=O)[C@@H](CC)Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1 169346527 YZRVKFNLAYGYJD-WOOPDLCSSA-N 391.467 5.093 30 1 GKEF C=CCc1cccc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@H]43)[nH]c12 587275319 BWLGWQZRUIIYGA-DRSNIGMVSA-N 386.455 5.335 30 1 GKEF CCCCCCCc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521299 DZHSIAQXPHUHEH-MHZLTWQESA-N 390.567 6.959 30 1 GKEF Cc1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@@H](C)C#N)c1 587622172 CBMISUOODWPGBP-NSHDSACASA-N 379.261 5.409 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)Nc5ccccc5)CCC[C@@]4(C)C2=CC[C@H]1C3 1772638848 FFCQIKOFUYAXSA-PGCYJSDXSA-N 375.556 6.514 30 1 GKEF CCCCCSC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 1857540653 ICNOWPLHIDQDJI-HYFDYNSHSA-N 388.617 6.339 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O 1911580952 UAQKROPOMNZXSZ-CBMFITSNSA-N 386.488 5.245 30 1 GKEF C/C=C/[C@@](C#N)(Cc1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C 6019384 FSDJJEDUCMSVDH-QJAHNKGVSA-N 396.427 5.284 30 1 GKEF CCCCCCCCCCC1(C(=O)Nc2cccc3c2OC(C)(C)C3)CCCC1 36349393 JTOROIYOKKKESY-UHFFFAOYSA-N 399.619 7.430 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cc(C)cc1C 36349483 GHJRWTPGZUEMMK-OUKQBFOZSA-N 399.663 8.588 30 1 GKEF CC1CCN(CCCCSc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1 40933299 ZFINMHHMEXDPRV-SDNWHVSQSA-N 393.596 6.187 30 1 GKEF CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21 72108651 HHBHKIVNROYFAY-UHFFFAOYSA-N 381.516 6.097 30 1 GKEF CC(C)CCC[C@]1(C)CCc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 95592436 WWPXNOQUSFFODZ-PVOYRIJTSA-N 379.500 5.593 30 1 GKEF c1ccc(CON=C2[C@@H]3CCC[C@@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 169335439 HLFBNIXRCOXEDP-VEYUFSJPSA-N 396.534 6.061 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C/C=C(\C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1 238781100 PGOTWOCCQOQZSJ-UOTBJOGUSA-N 384.604 7.642 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)CC2=O 587463654 CCLQHLVFTXYJFI-QFBILLFUSA-N 389.373 5.005 30 1 GKEF Cc1cn(C(C)(C)C)cc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188145 ACQSEWRUWHLWDC-RPBOFIJWSA-N 383.539 5.764 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1C 2356838646 MBVLRVYSMBKXHE-SGNDLWITSA-N 377.657 7.300 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)C1=CC(=O)C(C)(C)O1 29558349 WWGLTMZRAYJSIC-ALUFRLKHSA-N 394.467 5.106 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCN(C)C 38791602 ULNCGRJUZSDCCI-OBGOKZPCSA-N 385.636 6.135 30 1 GKEF C=C1[C@@H](C)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O 49111576 RIEMQEYABCAMNE-BLLLJJGKSA-N 395.337 5.554 30 1 GKEF C=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71317312 VCHOLINCACDFIH-PXJZQJOASA-N 384.607 8.704 30 1 GKEF CCCCCCC[C@]1(c2cccc(Cl)c2)NC(=O)N(Cc2ccccc2)C1=O 84671810 BSSSSHXWODSLFD-HSZRJFAPSA-N 398.934 5.648 30 1 GKEF CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 98082706 LEFYGPLMZMPVAC-WQRHYEAKSA-N 385.236 5.003 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC 103543260 WNHQYNGDUMUYJI-ZEZKVYLTSA-N 397.515 5.483 30 1 GKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c(N)cc2[N+](=O)[O-])c(C)c1 53314101 CDNKJIRENUMYEY-UHFFFAOYSA-N 388.427 5.510 30 1 GKEF C[C@@]12C(c3ccccc3)=C(c3ccccc3)C(=O)[C@]1(N1CCCC1)[C@H]1CC[C@H]2C1 169345570 BHHNZVHJKSYYDK-DOQQYFFYSA-N 383.535 5.451 30 1 GKEF CCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253697705 FXQXWIYIOMSNRP-UAMDRWIMSA-N 399.575 5.442 30 1 GKEF CC1(C)[C@H](CC#N)[C@H]1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338957 QTRFGTOICYAMGK-ISQLDUATSA-N 393.458 5.225 30 1 GKEF N#Cc1c(/N=C/c2cc3cc(Br)ccc3[nH]2)sc2c1CCCCC2 653803312 SFTVENXAIVOHBI-SSDVNMTOSA-N 398.329 5.883 30 1 GKEF CCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21 685935501 MLVNNNMAQAKUMB-QHCPKHFHSA-N 390.523 7.424 30 1 GKEF biogenic,in-vitro C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2cccnc2c1 1857534803 QVSUFHCUYSCXBU-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF C=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857558806 KBZKIMOXGGMQPU-NSVAZKTRSA-N 385.595 7.251 30 1 GKEF CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1CC(=O)CC[C@@]21C 2356398682 ZDRZYSABUKSQCN-UWBTVBNJSA-N 396.527 5.211 30 1 GKEF CCCCCCCCCCCCCC=CCCC(=O)N(C)[C@H](CO)COC 2356416717 CJAVPRNATZCNLN-JOCHJYFZSA-N 383.617 5.490 30 1 GKEF C=C[C@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464835 CZZAJXDYJLEVJF-UQBPGWFLSA-N 378.512 6.389 30 1 GKEF COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CCO)c3c2)cc1 12476882 ZBQBABMXASQMHH-UHFFFAOYSA-N 384.431 5.128 30 3 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C\c1ccc(C#N)cc1)[C@@H]2O 28568492 RMEMBAHSFFEOKG-IKIBSJIFSA-N 385.507 5.174 30 1 GKEF in-vivo CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C)ccc32)cc1 43511522 KHBUIJBIGOFGKZ-UHFFFAOYSA-N 391.555 6.501 30 1 GKEF Cc1cc2c(cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)CCC2(C)C 64573406 KTGCCEOUPLZJDG-DHZHZOJOSA-N 377.484 6.148 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO 85809428 STGLGLARAYSUIT-DEOSSOPVSA-N 386.661 6.788 30 1 GKEF biogenic CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1C(C)C 96906557 MRMAFYWTISGHRL-BLKDSSIUSA-N 394.515 5.606 30 1 GKEF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 238736730 QWEIPUWVMOGBBC-JEIQAKCQSA-N 384.560 5.500 30 1 GKEF C=C1C=CC[C@@H]2[C@@](C)(CC/C(=C\COC(C)=O)COC(C)=O)[C@H](C)CC[C@@]12C 238743106 UOSHFIFNOGCKFM-KEKNZBGTSA-N 388.548 5.394 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCc1ccccc1 587901721 OVBOZUXAKZHOCP-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2ccccc12 587910204 OLWJTGFVPZUTAE-UHFFFAOYSA-N 377.871 5.041 30 1 GKEF Cc1cc(Oc2ccc3nc(COc4ccc(C#N)cc4)n(C)c3c2)cc(C)c1N 1857537306 SAEGMGKIJJCOSC-UHFFFAOYSA-N 398.466 5.015 30 1 GKEF COC(=O)[C@H](C)C[C@@H]1[C@](C)(C=O)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C 2356404997 CYKCDIFKAFHNBW-WSEDPZTJSA-N 390.608 6.050 30 1 GKEF Cc1ccc(-c2nc(C=CC(=O)c3ccc(Br)cc3)cs2)cc1 2356745016 WZPYBZHEKNYMHF-UHFFFAOYSA-N 384.298 5.777 30 1 GKEF C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 39032558 LGMIOFBBNYCMNF-FWCABEFESA-N 395.631 6.642 30 1 GKEF Cc1ccc([C@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(C)cc3)N2)cc1 43120653 SGNFWJYQYSYTBL-CLJLJLNGSA-N 384.523 6.042 30 1 GKEF Cc1c(C#N)c(Cl)nc2c3c(sc12)NC(=O)C[C@@H]3c1ccccc1Cl 45258839 RWOFRSMYUDDPAI-SNVBAGLBSA-N 388.279 5.257 30 1 GKEF CCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCC 100307423 VRGNKPWPCYXRAY-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CC 136814138 NAGZGURRYTWJLN-SVBPBHIXSA-N 380.745 10.491 30 1 GKEF C=C[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@]14C 238753717 XRAXOBMGDOKQGR-PRNAPTTNSA-N 381.604 5.966 30 1 GKEF C[C@H](c1nc2cc(C#N)cc(Br)c2[nH]1)c1ccccc1C(F)(F)F 587096858 CIMWIAUJXFKYME-VIFPVBQESA-N 394.194 5.368 30 1 GKEF CCCCCCC/C=C\C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810474 CREYQRPQABARCP-PQKHCOKASA-N 396.388 6.644 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccc(C(=O)O)cc2)c1 587905140 MSIZGZBEVZFOLQ-UHFFFAOYSA-N 378.811 5.239 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)c(C)c1 587912558 KNAZGEUXUNCTJA-UHFFFAOYSA-N 397.780 5.168 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)ccc1O 653773224 DIQIJRDGPTZKFA-IUBLYSDUSA-N 399.284 5.383 30 1 GKEF CC[C@@]1(c2cc(F)ccc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208256 SDLFWRFAFYDRLW-RPBOFIJWSA-N 388.461 5.741 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C 2356830937 JKDSHICTFIWHOM-STJUQAIXSA-N 398.631 6.344 30 1 GKEF CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 15120170 NWTCYOAKBSTWBB-NDIQIQBTSA-N 396.483 5.405 30 1 GKEF in-vitro CCCCCCCCCC[n+]1ccc(/C=C\c2nc3cc(C)c(C)cc3[nH]2)cc1 51253682 ACMWTPLONPEZII-UHFFFAOYSA-O 390.595 6.778 30 1 GKEF COc1ccc(C(=O)C2=C(c3c(C)cc(C)cc3C)C(=O)OC23CCCC3)cc1 103183865 ZKVINIRLQSAJFP-UHFFFAOYSA-N 390.479 5.127 30 1 GKEF CCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O 154693956 RLGZKEYXAKZQMD-RUZDIDTESA-N 396.700 9.309 30 1 GKEF CCCCCCCCCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099375 GMFPBNNXPJFSAK-UHFFFAOYSA-N 385.551 7.438 30 1 GKEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5 587215926 XBVBJAZMZAHQKT-FPXTYVPSSA-N 397.562 5.879 30 1 GKEF CC[C@H](C)c1ccc2[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c2c1 587642067 JEEMQQYFLKIZMD-DOTOQJQBSA-N 381.520 5.668 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCc1ccccc1 587901238 XMQXUFVKXUXBIZ-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356452968 JRMPVNVOLQJLJX-BGNUXCDESA-N 396.659 7.763 30 1 GKEF CCCCCCCC(=O)O[C@H]1CC[C@H](O)C[C@@H]1OC(=O)CCCCCCC 43382029 WQFLVCKBJZBGQQ-UFYCRDLUSA-N 384.557 5.076 30 1 GKEF CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(OC)c2C#N)cc1 73298497 UCVLPEBQKCBRHP-UHFFFAOYSA-N 381.435 5.243 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCC 138519388 GXZSALJZSNWURJ-RRPNLBNLSA-N 380.745 10.491 30 1 GKEF C=C[C@@](C)(CCC/C(C)=C\C(=O)CC(C)C)CC(=O)c1ccc(OC)cc1O 138603284 RUTVJDSUTDYLTQ-QUWQGLEASA-N 386.532 5.898 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1[C@@H](O)[C@@H](O)CN1C 145086869 NWNQLHYNVPSKDV-DNDXAKNZSA-N 397.644 5.076 30 1 GKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc3ncccc3c2[nH]1 587090510 WMELJJHGSBKOCM-UHFFFAOYSA-N 387.205 5.036 30 1 GKEF C=C(C)COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587591700 DMVQCBVQYUTENZ-QPPBQGQZSA-N 388.419 5.050 30 1 GKEF CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccccc2)ccc1O 1857764955 YBEQRDYLIXBJMA-IMVLJIQESA-N 395.587 7.939 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356636803 VZCFBGNRAIJPLH-CHRKGONUSA-N 396.659 7.763 30 1 GKEF COc1ccc(Sc2ccc(NCc3ccccc3Cl)cc2C#N)cc1 95771631 RRVVCIUWLZOJSR-UHFFFAOYSA-N 380.900 5.984 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12 103935419 ZXJGRWYTQBHOAH-DYDJWCHCSA-N 389.495 5.991 30 1 GKEF CCCC[C@H]1C(=O)C(C)=C(C)[C@]1(O)CCCCCCCCCCC(=O)OC 238780693 PLUNKSNKFNTCSV-NZQKXSOJSA-N 380.569 5.517 30 1 GKEF FC(F)(F)c1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911456 YUPPJYARWXUEDH-IBGZPJMESA-N 394.437 5.231 30 1 GKEF C=C(C)COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587525106 PXPUJWDISCOGDN-HSZRJFAPSA-N 392.495 5.626 30 1 GKEF CCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604251 VLRVRBRWYCTABB-IFMALSPDSA-N 382.500 6.253 30 1 GKEF O=C(c1ccco1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625430 CKTONMKXBMCCIC-UHFFFAOYSA-N 397.221 5.967 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC[C@H](CCCO)[C@@]4(C)N3)=CC(C)=C2C1 2356417593 FWQQYBHOCNJCRT-NQLBGWBQSA-N 397.647 6.325 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=C(NCC(C)C)C1=O 2356521871 PGNLIMPULNDOPF-KGEBQXBDSA-N 383.576 5.383 30 1 GKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2ccccc2)C(=O)c2ccccc2C1=O 72107083 KHZFLWVTEMALSW-OKZVYFILSA-N 384.519 6.688 30 1 GKEF C=CCc1cccc2nc([C@@H]3[C@@H](/C=C(/Cl)c4ccc(Cl)cc4)C3(C)C)[nH]c12 587071700 MQSFCBKJQFBDPE-PJBOPHEDSA-N 397.349 6.964 30 1 GKEF C=CCC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357583 ULVCMSBEWWJMAQ-JTHBVZDNSA-N 378.399 5.345 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccccc1 587646809 KOAVUVRTIXZEGK-JOCHJYFZSA-N 381.435 5.631 30 1 GKEF Cc1ccc(-c2csc(N/N=C/c3ccc4c(c3)c3ccccc3n4C)n2)cc1 1857547525 XGRLYEPZACYCOY-AFUMVMLFSA-N 396.519 6.209 30 1 GKEF CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C=O)C[C@@H]21 26577181 JBJSHVXHXLZBLS-DFQSSKMNSA-N 386.576 6.510 30 1 GKEF CCCCOC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 40892286 PQVLTXJIIRTCQF-UHFFFAOYSA-N 394.474 5.888 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC 111332626 CLFMEEYUFHPNBC-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF CCCCCCCC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 253636123 ULWNKRZBEQGCRF-DHJILFEXSA-N 384.648 7.885 30 1 GKEF N#Cc1cccc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc12 586997355 CUEFZSDEJACORV-PKNBQFBNSA-N 390.240 5.627 30 1 GKEF C[C@H](C#N)c1cccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1 587188733 VEXREJUBTOUXLV-CQSZACIVSA-N 380.476 6.134 30 1 GKEF CC(C)[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)N(C)C(=O)OCc1ccccc1 587197324 FLRYVCLXRDKFPH-IBGZPJMESA-N 396.878 5.054 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Cl)c(Cl)c1)CC2=O 587461512 KPBJPOKIZULYRI-HXUWFJFHSA-N 390.266 5.426 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4c(C)cc(Cl)cc4c3C#N)c2C)cc1C 587627207 PSQOSJRBQMPYGT-UHFFFAOYSA-N 387.914 6.693 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2cc(Cl)c(F)cc2c1Cc1ccccc1 587630150 FRPZBQVLXQSNPP-HXUWFJFHSA-N 388.873 6.515 30 1 GKEF CCCCCCC[C@@H]1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21 1772640632 PEZDRRPKRJBNNY-HNNXBMFYSA-N 382.382 5.169 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O 2356637721 CLBZFGYNUBWKJX-UHFFFAOYSA-N 394.599 7.547 30 1 GKEF C=C[C@H]1c2cc(O)c(OC)cc2CCN1Cc1sc2ccccc2c1Cl 36376547 UYSPFCOVFVZCNS-INIZCTEOSA-N 385.916 5.554 30 1 GKEF c1ccc(C(=NNc2ncnc3sc4c(c23)CCCC4)c2ccccc2)cc1 49125326 DCBNAPQTEPICCW-UHFFFAOYSA-N 384.508 5.435 30 1 GKEF CC1(C)[C@H](/C=C/Cl)[C@@H]1CC(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 103216092 SFYMKJZMEHMOJI-UWWRCVJCSA-N 395.886 6.002 30 1 GKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C 104048086 NYOKMJDBFRNWEN-ZEZKVYLTSA-N 397.515 5.019 30 1 GKEF CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H]1C(C)C 169300369 MRMAFYWTISGHRL-QYTOCZPRSA-N 394.515 5.606 30 1 GKEF CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CCCCCCCCCC(=O)OC 238773392 JSWYFKIISCJFEZ-NFBKMPQASA-N 380.569 5.517 30 1 GKEF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587108892 HYCBZVMLWIQRQS-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF N#C[C@@H](c1ccccc1)[C@@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503854 IYBAZDGHBRBELL-OZXSUGGESA-N 385.507 5.767 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccccc2[nH]1 587964821 IIEFINFQIYEERV-CZMYDKJZSA-N 392.587 6.500 30 1 GKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)NCCc2cc(-c3ccccc3)ccc21 962674815 YUFBBPCNPRKTQH-VSGBNLITSA-N 392.546 6.192 30 1 GKEF Cc1ccnc2c1CCN[C@@]2(CCCCCC#N)c1ccccc1Br 963068424 KYMGCDYASKQEAW-NRFANRHFSA-N 398.348 5.016 30 1 GKEF CCCCCCCCn1cc(CNC[C@H]2C[C@@H]3C[C@@H]3C2)c2ccc(OC)cc21 1857634544 NWPXIWAZODFGHT-WKCHPHFGSA-N 382.592 6.146 30 1 GKEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356549264 WSUJLSJWQGZXKI-BHDDXSALSA-N 382.585 5.834 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC=C[C@@H]1CC(=O)O[C@@H]1O 2356559113 XTEVJRPFNKUSAA-IPSQEIPCSA-N 386.576 5.949 30 1 GKEF C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O 13755726 ZVQZJGGVFKLMKX-MRXNPFEDSA-N 393.321 5.474 30 1 GKEF CCCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 42989701 FOSPLAWGLFKYCR-UHFFFAOYSA-N 391.640 5.545 30 1 GKEF N#Cc1ccc(Nc2nccc(Oc3ccc4cc(C#N)ccc4c3Cl)n2)cc1 53297498 PRFTZIIOKYGONO-UHFFFAOYSA-N 397.825 5.562 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC 238768981 ADCDGPOWNVOUCN-JOCHJYFZSA-N 384.601 6.743 30 1 GKEF CCO/C=C(/C(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364104 WSXAXRWIMMIDOK-ZHZULCJRSA-N 387.435 5.623 30 1 GKEF O=C1C[C@H](c2cc(C#Cc3ccccc3)cs2)Oc2c1ccc1c2CCCC1 587532661 RLIGEXMSPDXTAM-HSZRJFAPSA-N 384.500 5.733 30 1 GKEF CCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812984 MJEOHMURZXTBHU-IIBYNOLFSA-N 398.404 6.868 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1OC(F)F 587914593 DLGFRADHFVGPHD-UHFFFAOYSA-N 387.607 5.112 30 1 GKEF Cc1c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc2n1C 963196776 RCGLHURQCSDWDN-AHKZPQOWSA-N 391.518 5.699 30 1 GKEF CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1[C@@H](C)CC 1857542302 CMLBOTMXFVYGFF-RJTUDCMASA-N 378.520 5.430 30 1 GKEF CCCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1O 2356374657 BDWQNYPENCTULP-UHFFFAOYSA-N 376.581 7.296 30 1 GKEF CCCCCCCCCCCCCCCCCCCC=CCCCC(=O)O 2356486320 NLNVSLYJIFQEBK-UHFFFAOYSA-N 380.657 8.839 30 1 GKEF CC(=Nc1ccc(N=Nc2ccccc2C)cc1C)c1cc2ccccc2oc1=O 2356607405 KKEWPIBHOGKVSC-UHFFFAOYSA-N 395.462 6.966 30 1 GKEF CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CCOC2=O)C(C)(C)CCC1=O 5964195 PRRMUPFGQLWFJH-IWJUANJQSA-N 384.560 6.408 30 1 GKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](C[C@H](O)c3ccoc3)[C@@](C)(C=O)C[C@H]21 13393235 PUTJFIQGLGDLIT-RNDOZLNUSA-N 386.576 6.177 30 1 GKEF C=CCn1c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2cc(C(C)C)ccc21 28136479 AEXAVZDAYSGECH-UHFFFAOYSA-N 387.589 6.495 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)CO)cc1 43599095 LURPNHDSGYVZPO-UHFFFAOYSA-N 375.597 6.755 30 1 GKEF CC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 137642365 HKCVORFQIUQTAE-MQZVNPJRSA-N 398.631 6.632 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(C(=O)OC)c(OC)c1 169336639 RPDBXKVKKFGTTM-UHFFFAOYSA-N 378.553 6.562 30 1 GKEF Fc1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c(F)c1F 587094858 JYUYQUPRUXXTCF-UHFFFAOYSA-N 384.201 5.685 30 1 GKEF Cc1ccc(-c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1C#N 587188949 WWZKNXYFBLNEHO-UHFFFAOYSA-N 384.277 5.207 30 1 GKEF C=CCc1c(-c2ccccc2)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366143 SJZUJVJUVOQNTO-UHFFFAOYSA-N 391.470 7.052 30 1 GKEF N#C[C@@H](c1ccccc1)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504845 LMSLWVYMQZYDRP-IGKIAQTJSA-N 393.486 5.733 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3ccccc3o2)N1 587729010 BRLLMRHTNVUPTK-FKIZINRSSA-N 399.263 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1OC(C)(C)C 587900245 LLPCRGHFOMDKBF-UHFFFAOYSA-N 393.708 5.688 30 1 GKEF CCCCN(CCCC)C(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901386 ALQZCAWIAOZISU-UHFFFAOYSA-N 397.946 5.791 30 1 GKEF Cc1sc2c(c1C)CCN[C@]21C=C(c2ccccc2)C(=O)C=C1c1ccccc1 963007851 ILGHKWXGFCTDMZ-SANMLTNESA-N 397.543 5.456 30 1 GKEF CC(=O)NC(CCCC#CC=C(Cl)Cl)CCCC#CC=C(Cl)Cl 13451666 QCMCIUCOCAPEJI-UHFFFAOYSA-N 395.157 5.477 30 1 GKEF biogenic CC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21 73294161 ZJAQZUUFFVMKHY-OFSQETHSSA-N 384.903 5.717 30 1 GKEF C[C@@H]1/C(=N\C(=O)Nc2c(Cl)cccc2Cl)N(C)C[C@H]1c1ccccc1 169315606 HYECWRXDVGLCKC-OGXWFZOMSA-N 376.287 5.289 30 1 GKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587231603 YUPOGTZHHQDLII-UHFFFAOYSA-N 395.800 5.040 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)coc2c1 587278245 KUPIABYAFJAYHZ-UHFFFAOYSA-N 383.247 5.573 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cccc2c1ccn2C(=O)OC(C)(C)C 587898640 NZTVHJNPQYECNE-UHFFFAOYSA-N 395.886 5.681 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)ccnc1Cl 963207625 RJYVNERUXPHMAX-PZJWPPBQSA-N 394.305 5.601 30 1 GKEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@@H]1C(C)=O 2356452062 CLNOLKVURQCKGV-KEZOAJOQSA-N 388.548 5.330 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@H]3CCC[C@]36C[N@@]6C4)[C@@]25CC1 2356527228 ZBMKLGHAVKTDIG-YJGYBJPESA-N 375.600 6.095 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3cccc(OC)c3)=CN2Cc2ccccc2)cc1 199717001 FVORWCXRGFSVFI-VWLOTQADSA-N 399.490 5.261 30 3 GKEF CCCCCCCCSC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 43450421 UWCTZFQYUZBQHO-FFPYKJMBSA-N 382.610 6.075 30 1 GKEF C#CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 44221997 KXVKTTDHPAHWSP-ONQTWPEOSA-N 380.660 9.272 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)Nc5ccccc5)CCC[C@@]4(C)C2=CC[C@@H]1C3 103201012 FFCQIKOFUYAXSA-DCRZAOCRSA-N 375.556 6.514 30 1 GKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257377466 ALAYAXMTAIVXMW-JQNNUFIVSA-N 398.675 7.555 30 1 GKEF endogenous,in-man CC(=CCCc1ccoc1)CCC=C(C)CCC[C@@H](C)C=C1OC(O)=C(C)C1=O 2356285619 ANZOQWIGJHLCBC-HXUWFJFHSA-N 398.543 6.964 30 1 GKEF CCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)O 2356561392 BLZVSNKEVRUFLF-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF CC1=C(CCC(C)C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356798027 OTXVCICHLJESRP-LQGPYPNDSA-N 396.615 6.709 30 1 GKEF C=CCN(C(=O)[C@@H](CCCC)[C@@H](O)c1ccc2ccccc2c1)c1ccccc1 203466777 CGPQOUUOSQTXLH-DQEYMECFSA-N 387.523 5.899 30 3 GKEF Cc1ccc(C#C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 13671380 LOQIZFKHJHYCEJ-GOMSDNTOSA-N 390.611 6.366 30 1 GKEF CCCCCC[C@@H]1CC[C@@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@@]31C2(C)C 85549668 VSQFXSLDSMXLGT-GGUMNFRJSA-N 387.612 5.112 30 1 GKEF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 142289978 FKVIPDWEMASMFT-LRWAOKPRSA-N 377.503 5.602 30 1 GKEF COc1cccc(-c2cc(-c3ccc(N=[N+]=[N-])cc3)nc3c2oc2ccccc23)c1 587361979 DKKUIOGRHUKASK-UHFFFAOYSA-N 392.418 7.265 30 1 GKEF C=C(C)COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587525156 SJVGWGBTMARGOF-QFIPXVFZSA-N 378.468 5.235 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccc(F)cc1 587625628 KSJBUHKTITYKDO-UHFFFAOYSA-N 375.287 6.244 30 1 GKEF CC(C)C[C@H]1C2=C(O[C@]3(C)C=C[C@H](C(C)C)C[C@H]13)C(C)(C)C(=O)C(C)(C)C2=O 14829254 BYYYEUMJHFRCAT-GMIXOKOMSA-N 386.576 5.744 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(SCC(=O)O)cc1 169336621 CSQGRDIDYQHSRI-UHFFFAOYSA-N 380.594 6.943 30 1 GKEF C[C@]1(c2cccc(N=[N+]=[N-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330872 CBXZTPSMRTYSHY-RBBKRZOGSA-N 389.386 5.747 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3c(CC)cccc13)CC2=O 587483636 NLVDZLDVPMJPOI-DEOSSOPVSA-N 388.467 5.163 30 1 GKEF C#CCOc1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 587564786 WROUVJSSARTQOK-UHFFFAOYSA-N 395.178 5.023 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc([C@H](C)O)cc2)cc1 587907571 NWIGZHDPNOPNAB-INIZCTEOSA-N 378.855 5.594 30 1 GKEF C[C@@](O)(CSc1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801490 SCKKZFNCYSPGLW-GOSISDBHSA-N 376.403 5.058 30 1 GKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)O)cc21 44018591 YKVKEAZDIIKMGP-MRXNPFEDSA-N 385.935 6.997 30 1 GKEF CCC(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC 66260121 BLJOONMDBWDIMU-PUMXGNEJSA-N 394.599 6.199 30 1 GKEF CC1(C)CCC(C)(C)c2cc(/C(O)=C/C(=O)c3ccc(C(=O)O)cc3)c(O)cc21 100985953 LGVRSJKCPCTEND-BKUYFWCQSA-N 394.467 5.221 30 1 GKEF CCOc1ccc2nc(/N=C(/CC(=O)c3ccc(F)cc3)SC)sc2c1 169729457 KPBVVTSTLJIGEA-PYCFMQQDSA-N 388.489 5.500 30 1 GKEF N#Cc1ccccc1Oc1ccccc1[C@@H]1c2c(F)cccc2C[C@H]2CCCN21 963109824 MJZMVTGOGWQJOA-KBMIEXCESA-N 384.454 5.600 30 1 GKEF CSc1c(C(=O)c2ccc(Br)cc2)c(N)c2ccccc2c1C#N 1857757970 UUXZSJDTRWADJV-UHFFFAOYSA-N 397.297 5.009 30 1 GKEF CC(C)=CCCC(C)=CCOc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1 2356681562 YGNHPWQWWZLUBY-UHFFFAOYSA-N 392.495 6.065 30 1 GKEF CC[C@H](C)C[C@@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356795082 IHCAHPLRTXSTEU-PMACEKPBSA-N 393.612 6.203 30 1 GKEF COc1ccc(-c2c(C#Cc3ccc(N(C)C)cc3)c3ccccc3n2C)cc1 61969120 SHLPEBSMNPFQPT-UHFFFAOYSA-N 380.491 5.320 30 3 GKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O 28704731 WSKVOGKXFQGSMT-OSWOODOJSA-N 392.539 6.164 30 1 GKEF CCCCCCC(C)(C)c1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 45373468 ZEAQSVKHRCKPDT-FGZHOGPDSA-N 379.588 7.417 30 1 GKEF CCCCCCCCCCCCCCCCc1nc(N(C)C)nc(C)c1O 96906475 BGKYPZWBXMBYRE-UHFFFAOYSA-N 377.617 6.580 30 1 GKEF O=C(/C=C/c1ccc(F)cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 103177116 NRRZAEOAUGQNAV-VGOFMYFVSA-N 385.394 5.572 30 1 GKEF CC(C)(C)Cc1nc2c(N3CCC[C@H](C#N)C3)ncc(-c3cccc(F)c3)c2[nH]1 169313002 DVRQVIDTHGIQPX-OAHLLOKOSA-N 391.494 5.093 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cccs3)C[C@@]21C 253636838 VXJUEZQVBUJYLC-MOMULLCKSA-N 378.537 5.012 30 1 GKEF CCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 299804690 UFPATMBSBDOYME-VGOSHASMSA-N 385.548 5.052 30 1 GKEF Cc1ccc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c(Cl)c2)cc1F 587146060 XOCMVSCUIXAFQP-UHFFFAOYSA-N 397.240 5.918 30 1 GKEF Fc1cccc2c(-c3nc4c(C(F)(F)F)cc(C(F)(F)F)cc4[nH]3)n[nH]c12 587176225 IHNJSYQPZURUAC-UHFFFAOYSA-N 388.246 5.283 30 1 GKEF CCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603072 ZRODGBBEGSPVIT-ZJSXRUAMSA-N 382.500 6.253 30 1 GKEF CCCCCCCCCCCC[C@H]1c2cccc(Br)c2CCN1C 963270578 PPBUFDCRAMNLJF-QFIPXVFZSA-N 394.441 7.289 30 1 GKEF CCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 1857549480 OFAPAEHNXLRTTB-ZQFKLAOWSA-N 387.523 5.023 30 1 GKEF C=CCCCCCCC#CCCCCCCCCCCC1=C(O)[C@@H](C)OC1=O 1857610635 TUMIGHLOHBQEQM-JOCHJYFZSA-N 388.592 7.175 30 1 GKEF CC[C@H](C)Oc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 1911570716 SMGNMRUFKYZMRN-XOYFZCCHSA-N 394.467 5.316 30 1 GKEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C(C)C)=C[C@@H]2C(C)=CC[C@@H]12 2356806529 VUNYMSGIHBIZHU-KELGSRBJSA-N 386.532 5.311 30 1 GKEF COc1cc2cccc(/N=C\c3cccc(OC)c3OC(C)C)c2cc1OC 17213464 VKCYVFGHMVLWFL-OYKKKHCWSA-N 379.456 5.403 30 1 GKEF CCCCCCCC[C@@H](N)Cc1ccc(OC)c(OCCc2ccccc2)c1 43910612 GCJGOTJJJSHTKU-HSZRJFAPSA-N 383.576 5.937 30 1 GKEF CCCCCCCCc1nc2ccc(C)cc2nc1CCCCCCCC(=O)O 66105211 VEUJMBVHWONANM-UHFFFAOYSA-N 398.591 6.809 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)NC3CCC(C)CC3)cn2)cc(C(C)C)c1 72183110 GIMHASDNWJDOSA-UHFFFAOYSA-N 381.520 5.610 30 1 GKEF Cc1ccc2c(ccc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c32)n1 586910499 PUBZJQKORPLRPK-HSZRJFAPSA-N 391.515 5.069 30 1 GKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)O2 587387651 VRCMFQHBKQEMTF-GKVSMKOHSA-N 382.463 5.113 30 1 GKEF CCCCCCCCCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404306 WKYHDUOELBRBBT-RUZDIDTESA-N 387.608 7.392 30 1 GKEF N#CC[C@]1(c2sccc2-n2cccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533084 UEFLNXBQQICGBW-HSZRJFAPSA-N 388.492 5.192 30 1 GKEF CCCCCCC/C=C\C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810479 CREYQRPQABARCP-SWWUUVLBSA-N 396.388 6.644 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(F)(F)C(F)(F)F 587912523 JONJTGAHDZTMFQ-UHFFFAOYSA-N 378.699 5.542 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)O 2356510783 LGCPAGYPUFWEBQ-MSOLQXFVSA-N 386.529 5.042 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C 2356808426 YTRVKBQMUFZDBD-BFNOBKOLSA-N 398.631 7.115 30 1 GKEF CCCCCCCCCC[C@](C)(O)CCCCCNc1ccc(C(=O)O)cc1 43598969 ZWODEFUMVCDEEL-DEOSSOPVSA-N 391.596 6.639 30 1 GKEF COc1ccc(/C(=N/c2ccccc2)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 96914213 LGEDFMUKKOJULU-UHFFFAOYSA-N 381.819 5.447 30 1 GKEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(OC(C)(C)C)cc2)ccc1OC 103267877 XJKMIYCUTWLONN-UQNWOCKMSA-N 376.496 5.897 30 1 GKEF Cc1nc2ccc(Cl)cc2c(-n2cc(C#N)c3ccc(-c4cn[nH]c4)cc32)c1C 118092229 NPXKYBSVHNJLPB-UHFFFAOYSA-N 397.869 5.711 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1 587905831 KDHFLIBRQKJHJE-DAXSKMNVSA-N 389.838 5.827 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)cc1C(F)(F)F 587913906 NIASPYUSAADEGR-UHFFFAOYSA-N 392.726 5.980 30 1 GKEF COc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1 1857615197 MEPUCKXPTANYOU-MFKUBSTISA-N 397.434 5.307 30 1 GKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356636804 VZCFBGNRAIJPLH-XJKSXACQSA-N 396.659 7.763 30 1 GKEF C=C(C)[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@](C)(CCC(=O)O)C1 2356651263 HEBMDXWQOCVFOC-DRMXPCRNSA-N 396.483 5.201 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C 2356830939 JKDSHICTFIWHOM-ZZBAYWRASA-N 398.631 6.344 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC)cc1 43411806 CRKYAQCKXKNOLJ-QURGRASLSA-N 388.592 7.343 30 1 GKEF Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1 73224776 VHPKRBBZLUNUKJ-YDZHTSKRSA-N 383.423 5.078 30 1 GKEF CC(C)=CC(=O)OC[C@]1(C)CCC[C@@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 85967912 UZURPRBJKYMPJJ-DQEYMECFSA-N 396.527 5.536 30 1 GKEF biogenic CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)=C(O)C1 101200466 ZQXRQYWEAHNUKC-GOSISDBHSA-N 384.447 5.146 30 1 GKEF COc1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1F 587095002 LVCTZEPUCNSSMX-UHFFFAOYSA-N 378.247 5.415 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(F)c1OC 587914662 FVQHCYGQQWFLMI-UHFFFAOYSA-N 396.845 5.475 30 1 GKEF C=C1[C@H]2C[C@@H]([C@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)CCc1ccccc1 2356629091 QEPSIOZSPBOERY-OYGHRNHJSA-N 398.543 5.113 30 1 GKEF C=C(C)[C@@H]1CC=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)O 2151007 DRASTJFRZGDAQT-DCLXLUIPSA-N 396.483 5.201 30 1 GKEF biogenic CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 27646410 MZLZEMLQPLDQNL-UHFFFAOYSA-N 396.461 6.037 30 1 GKEF Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C#N)cc4)cc3)nc2c1 29050153 PRCYYRBTKHAZIH-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C 43967662 QAZKRJSUCSBFKX-FGZHOGPDSA-N 381.601 5.673 30 1 GKEF Cc1ccc(CN/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)o1 72102505 WTALUKWNWKJPRB-UHFFFAOYSA-N 392.242 5.008 30 1 GKEF Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2ccc3ccccc3c2)n1 72185231 NUTJGVJYKDWWNX-UHFFFAOYSA-N 389.480 5.323 30 1 GKEF CCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 84710859 XSWUZKYEJCYSRV-UKTHLTGXSA-N 377.484 5.319 30 1 GKEF C=C1[C@H]2CC[C@@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCCC1)[C@]2(O)OC 85546464 AFLUQQYUPVSXMK-RVFVQDDPSA-N 382.544 5.076 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCC[C@@H]1CC(=O)c2c(O)ccc(O)c2O1 85965827 CSGCJYSHBLKFHG-LJQANCHMSA-N 390.564 6.913 30 1 GKEF biogenic FC(F)(F)c1ccccc1Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587105946 CEBFPVKIDVVJGO-UHFFFAOYSA-N 395.253 5.222 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OCc2ccccc2)c(C)c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c1ccc(Cl)cc1)/C=C/c1ccc(OCc2ccc(F)cc2)cc1 169330346 PGRAWPXTNGMKTM-ACFHMISVSA-N 392.857 6.354 30 1 GKEF CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]1C(C)C 299848424 MRMAFYWTISGHRL-DSWNHOQKSA-N 394.515 5.606 30 1 GKEF C=CCc1cccc2nc([C@H](Cc3cccc(Br)c3)CC(C)C)[nH]c12 586982356 KEWHUECUUZAZIP-SFHVURJKSA-N 397.360 6.426 30 1 GKEF N#Cc1cc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2cc1C#N 587051667 RQBMFJJIBZARIC-UHFFFAOYSA-N 379.206 5.540 30 1 GKEF CCC(C)(C)c1ccc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587563895 BKMOLIYVOBEBJL-UHFFFAOYSA-N 387.405 5.720 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356337057 ULVOHMDXTRQASQ-MHWSWGBGSA-N 394.643 7.108 30 1 GKEF CC(=CCC1=CC(=O)C=CC1=O)CCC=C(C)CC[C@@H]1C(C)=CCCC1(C)C 2356435541 FSCBWLVZXWNRCO-XMMPIXPASA-N 380.572 6.846 30 1 GKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@H]12)C(C)C 2356440467 CSRCULPUKGHSCS-ZZJHRDNOSA-N 396.659 7.619 30 1 GKEF CC1=CC[C@H]2[C@@H]3C(O)=CC(=O)[C@@H](C)C(=O)O[C@@H](C)C=CC=C[C@@H](C)[C@H]3C=C[C@@H]2C1 2356727600 MHXKMAAKEHGISP-WDMIWYAJSA-N 396.527 5.102 30 1 GKEF COC(C)(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CCC=C(COC(C)=O)CC1 2356794821 IDBPCEQMFUEKAK-JTHBVZDNSA-N 376.537 5.285 30 1 GKEF CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 43260815 BVRMQJGPJDBXFH-UHFFFAOYSA-O 392.611 6.480 30 1 GKEF FC(F)(F)c1cc(N/N=C/c2cccs2)c2cccc(C(F)(F)F)c2n1 58494063 NETYTYMVFPXVMX-LIMNOBDPSA-N 389.324 5.780 30 1 GKEF CCCc1ccc(-c2ccc(NC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1 84712115 DOAFQHCAPXWBPD-UHFFFAOYSA-N 383.447 5.567 30 1 GKEF CC(C)(C)c1ccc([C@@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1 101939002 OLBWHETZCSKTPE-OAQYLSRUSA-N 383.491 5.860 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 101990881 WQMRPCPDTDGHQH-ZUBJVWKLSA-N 389.326 5.872 30 1 GKEF O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)C1=C(O)c3ccccc3C1=N2 104016976 XKOWVGHROHSLPD-OPAMFIHVSA-N 393.442 5.550 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633749 KVDFGGJTKSKOAO-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF CC1=C2CCC[C@@]3(c4ccsc4CCN3Cc3cccn3C)[C@@]2(C)CCC1=O 962398958 ONVPQANRTZPSPK-BJKOFHAPSA-N 394.584 5.210 30 1 GKEF CCCCCCCCCC(=O)Oc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772580263 QUHLUQPHVHZGEB-UHFFFAOYSA-N 398.543 6.333 30 1 GKEF Fc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1F 1857597717 GJXLZCLRGVOUTC-DNTJNYDQSA-N 394.244 5.297 30 1 GKEF CN(C)c1ccc(C(=NNc2ccc(Br)cc2)c2ccccc2)cc1 2356320659 ZAKFNSLEYGWPTD-UHFFFAOYSA-N 394.316 5.380 30 1 GKEF CC(C)CCC(=O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356431224 HKCVORFQIUQTAE-YKYXYUPASA-N 398.631 6.632 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356454882 AJWONNNXQUONDT-QGDOURIFSA-N 380.616 7.149 30 1 GKEF C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)([C@@]1(C)C1CCCCC1)[C@@]2(O)OC 2356539800 AFLUQQYUPVSXMK-VGCGRUFVSA-N 382.544 5.076 30 1 GKEF C=C1[C@@H](C)CC[C@]2(C)c3c(cc(C(C)C)c(OC(C)=O)c3OC(C)=O)C(=O)C[C@H]12 13299501 MAVOCZBMZFQSDK-KBDMARMHSA-N 398.499 5.107 30 1 GKEF CCOc1ccc(/C=C/C(=O)c2cc(-c3cccs3)ccc2OC)cc1F 29327404 AHVKHPQEFQLCHI-RMKNXTFCSA-N 382.456 5.858 30 1 GKEF CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO 32840838 CRSKSGIHJXUIHD-YOILPLPUSA-N 380.569 5.253 30 1 GKEF endogenous,in-man CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)NC(C)C)c2ccccc2)=C(C)C1=O 100821072 YYKUTPHTHSNTGR-NRFANRHFSA-N 395.543 5.050 30 1 GKEF CCCCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NCCO 231934767 CPDDSZIDSJTTSS-NKXWDUBDSA-N 375.597 6.021 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@@H]1C=CC(=O)OC1 238762414 LEOKITGOUHGJLV-RUZDIDTESA-N 392.668 8.538 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Br)cc1)C2 253776692 AYCKYQZPQHKMFZ-PCCBWWKXSA-N 399.332 5.168 30 1 GKEF N#Cc1ncccc1-c1ccc([C@H]2NCCc3cc(-c4ccccc4)ccc32)cc1 962662852 GGZWUAHDBZRCLF-HHHXNRCGSA-N 387.486 5.522 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(C(=O)O)=CC[C@@H]23)O1 2356387666 CTSVZRAXIDMCJX-TYWSEAHYSA-N 398.543 5.099 30 1 GKEF CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OCC[C@@H](C)CC 2356480013 MLPHPBFWRYBESN-RJGXRXQPSA-N 380.613 6.991 30 1 GKEF C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@H](CC[C@@](C)(C=C)[C@H]1N=C)C3(C)C 2356485600 MZBHKWHZOFBSGI-GATLDECVSA-N 390.571 5.782 30 1 GKEF O[C@@]1(c2ccccc2)O[C@](C#Cc2ccccc2)(c2ccccc2)c2ccccc21 1619647 CQTISHGZIRFFLN-IZLXSDGUSA-N 388.466 5.206 30 1 GKEF COc1cc2ncc(C#N)c(Sc3ccc(Cl)cc3Cl)c2cc1OC 13862185 XWUDUEJJWZLAQA-UHFFFAOYSA-N 391.279 5.582 30 1 GKEF CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c1O 28975476 RWWHVUOFLZULHS-NTEUORMPSA-N 392.495 5.717 30 1 GKEF COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 29322896 KULCPPSIGRYSKZ-RMKNXTFCSA-N 394.492 5.645 30 1 GKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H](O)CC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 34579738 BEXXZLMMUYOWJQ-DDEAVMJZSA-N 390.564 5.593 30 1 GKEF CC[C@H](C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1 49126153 DHIXAPAZBXPJAW-KSLSTQLMSA-N 386.904 5.321 30 1 GKEF CCCCCCCCCCC[C@@H](O)C[C@H](O)/C=C/CCCCCCCC(=O)O 85638078 AKVZFALHMAASOY-ILZRLUQISA-N 398.628 6.391 30 1 GKEF N#Cc1ccc2[nH]cc(C(c3ccc(O)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1 96932511 UTYGXWRYCATCPG-UHFFFAOYSA-N 388.430 5.278 30 1 GKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](C[C@@H](O)c3ccoc3)[C@@](C)(C=O)C[C@H]21 138095563 PUTJFIQGLGDLIT-YVWILONDSA-N 386.576 6.177 30 1 GKEF C=CCC[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417444 KOILMYHSHAHZSS-UTKZUKDTSA-N 399.284 5.067 30 1 GKEF COc1ccc(C(=O)/C=C/c2c[nH]c3cccc(OC)c23)c2c1C=CC(C)(C)O2 653909286 XSFGFUAYPLCRRM-CSKARUKUSA-N 389.451 5.265 30 1 GKEF C=CC[C@@H](CC[C@@]1(C)C[C@H]1[C@H]1C[C@@H]1CC/C=C\[C@@H]1COC([C@@H]2C[C@@H]2C)=N1)OC 1772638466 QVPJDYOUJYCRND-QGGKFBDFSA-N 385.592 5.810 30 1 GKEF CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cnc3ccccc3c2)ccc1C 1857574057 VNWAXQKGXUAOFD-UHFFFAOYSA-N 397.909 6.893 30 1 GKEF N#Cc1c(CCc2ccccc2)c(NCCc2ccccc2)n2c(Cl)cccc12 36185197 GENZEPWXMIRUES-UHFFFAOYSA-N 399.925 5.904 30 1 GKEF CCCCCCCCCCCCOc1c(F)c(O)c([N+](=O)[O-])c(F)c1F 43911299 BFKRSGFDWOQSQH-UHFFFAOYSA-N 377.403 6.017 30 1 GKEF O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)cc2O)cc1 49035339 LWDLZPMSYZWKQO-QOCHGBHMSA-N 382.803 5.023 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@H](C)/C=C\CC(=O)OC 73077873 XFVGFGDOAUASPM-AGPJLUPNSA-N 393.483 5.062 30 1 GKEF C/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)c1 82082436 WBBXUGOFMIMJLH-UHFFFAOYSA-N 396.372 5.017 30 1 GKEF CC(C)/N=C1/C=C(C2=C/C(=N\C(C)C)c3ccccc3C2=O)C(=O)c2ccccc21 147893616 AFJUFBZMVXNZNE-VRQWBOTBSA-N 396.490 5.027 30 1 GKEF CCCCCCCCCCC[C@H](O)[C@H](O)CCCOc1ccc(C(=O)O)cc1 169344878 LXVHOPTUNIEYHG-FCHUYYIVSA-N 394.552 5.187 30 1 GKEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12 169721901 YOZFEKPPAGCENU-UTSGNWPNSA-N 392.458 5.471 30 1 GKEF CCOC(=O)[C@H](/C=N/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 169724988 AGXHTMZNQSZFLY-VUEBRRCKSA-N 391.442 5.454 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1 586895984 FAJWKRGWXYJTES-UHFFFAOYSA-N 390.240 5.237 30 1 GKEF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587114886 YLLZBXYKOXVDIH-JTQLQIEISA-N 397.322 5.818 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC1CCC(N)CC1 587901466 DTKWZOQLZSFSGX-UHFFFAOYSA-N 390.310 5.051 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 587907907 WXCKVCBKDSLFEW-UHFFFAOYSA-N 392.285 6.550 30 1 GKEF CCCCCCCCOc1cc2nc([C@H](C)CC)[nH]c2cc1Br 587956540 SNNRZDQJVUDQFM-CQSZACIVSA-N 381.358 6.578 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1 1857621870 XXKXCRGLMFAXTK-IRLDBZIGSA-N 382.500 5.252 30 1 GKEF C#CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356338341 UXKZOPYFVROQDL-BDTNDASRSA-N 380.569 5.281 30 1 GKEF C=C(CNC(=O)CCCC[C@H]1C[C@H]1CCCCCCCCCCC)C(=O)OC 2356802615 SMFVGDRWBJQKEQ-YADHBBJMSA-N 393.612 5.949 30 1 GKEF C=CC[C@@H]1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493644 BQDLKNZJOSLJEM-SFHVURJKSA-N 377.484 5.472 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@H](C)C(=O)c1nc2ncccc2o1 36079961 KWBFRCMMQFKMQT-XPTLAUCJSA-N 398.591 7.689 30 1 GKEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2cccc(Cl)c2)cc1 64528034 IFAFFLMTIDVDJI-CSKARUKUSA-N 383.787 5.316 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C 85727149 BTLPIYPELDQANI-PYCOXMNKSA-N 394.643 7.395 30 1 GKEF CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(F)cc3)SC)sc2c1 95595765 OROQOIOMQUSZJD-WOJGMQOQSA-N 388.489 5.333 30 1 GKEF C=CCn1c(C)nc2ccc(Nc3nc(N4CCCCC4)nc4ccccc34)cc21 96909944 AUNSWSFFHLXAQV-UHFFFAOYSA-N 398.514 5.208 30 1 GKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(C(C)C)cc4)[C@@H]3C[C@H]12 103201671 QOSOQRIBJMPGGC-ZQNRSUPASA-N 396.527 5.279 30 1 GKEF C/C(=N\N=C1/C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1 169318995 PTEMWXZBKWKZKV-OBPWTLHHSA-N 381.523 5.964 30 1 GKEF CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@H](CC(=O)O)C(=O)O 238741195 LGCPAGYPUFWEBQ-ROUUACIJSA-N 386.529 5.042 30 1 GKEF C[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1ccccc1C(F)(F)F 587098967 VBRBRPKCPLYULJ-VIFPVBQESA-N 383.295 5.624 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4ccc(C)c(F)c4)cc3Cl)[nH]c12 587145834 SMOCHPYPNTZUCG-UHFFFAOYSA-N 376.862 6.726 30 1 GKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5 587215394 MYLKIWHFDPXJSO-WGIZHTFPSA-N 395.546 5.655 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1c(Cl)ccnc12 963196556 XHMCAWJKXSJWJC-ILBGXUMGSA-N 399.925 5.438 30 1 GKEF N#Cc1ccc2c([C@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1 1857601008 ZQTJTBWIFLKGEE-QGZVFWFLSA-N 396.437 6.852 30 1 GKEF C=C[C@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464832 CZZAJXDYJLEVJF-KBMIEXCESA-N 378.512 6.389 30 1 GKEF COC(=O)C[C@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@@H](O)C=CC1=O 2356698431 VSZJVKPJGPRJFZ-URXFXBBRSA-N 388.548 5.235 30 1 GKEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(OCc4ccccc4)c3)C2)cc1 36389388 ADFXYIIUMPZJHD-JOCHJYFZSA-N 384.475 5.804 30 3 GKEF N#Cc1ccc(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)cc1 28817685 NQXMOFUGRDRITE-UHFFFAOYSA-N 384.188 5.368 30 1 GKEF COc1cc(C(=O)/C=C/c2ccc(-c3cccs3)cc2)cc(OC)c1OC 29318552 NPPBGEOLILPZBI-DHZHZOJOSA-N 380.465 5.337 30 1 GKEF CC(C)(C)CC(C(=O)Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 68574846 NWXMTZFXBLTYBS-UHFFFAOYSA-N 377.275 5.451 30 1 GKEF biogenic COC1=CC(=O)C=C(CCCCCCCCCCCCCCC(=O)O)C1=O 85846324 KOIFLTNTHFHUAU-UHFFFAOYSA-N 378.509 5.141 30 1 GKEF biogenic CCCCCCC[C@H](C)CCCCCCCCCCCCCCCCC(=O)O 86051898 RLGZKEYXAKZQMD-VWLOTQADSA-N 396.700 9.309 30 1 GKEF CC(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 137652938 SHSAFIPNUWHJMB-VDULTDQXSA-N 384.604 6.386 30 1 GKEF CCCCCCCc1c(C)[nH]c(/C=C2/N=C(c3ccc[nH]3)C=C2OC)c1CCC 145686001 HJLPJTJOEAIKSK-LFVJCYFKSA-N 393.575 6.491 30 1 GKEF C=CCc1cccc2nc(-c3cc4cc(OC(F)(F)F)ccc4nc3C)[nH]c12 587121807 LYQUDTHAIWCIGT-UHFFFAOYSA-N 383.373 5.714 30 1 GKEF N#Cc1ccc(OCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 587191729 WIBRCMFCFRTOQA-UHFFFAOYSA-N 385.267 5.051 30 1 GKEF Cc1nn(C)c(C)c1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587627576 DFJVALDMDKAYSV-UHFFFAOYSA-N 386.299 5.095 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 587906727 PXUGHBHZMIRKJT-UHFFFAOYSA-N 394.901 7.082 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@@]1(c1ccccc1)C3=O 1857573526 OYVBKDTZOUJMSL-DQEYMECFSA-N 381.431 5.049 30 1 GKEF Cc1csc(N/N=C(/C=C/c2ccc(F)c(C)c2)c2nc3ccccc3[nH]2)n1 1857588995 SNVLSRLANLJKMB-XNQWJYBDSA-N 391.475 5.305 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC=C(C(=O)OC)CCC=C(C)CCC=C(C)CC1 2356460294 PGOTWOCCQOQZSJ-XMMPIXPASA-N 384.604 7.642 30 1 GKEF CC(C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519616 JJMODZRVBRGXDA-BGZSYFAVSA-N 384.604 5.954 30 1 GKEF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356550962 WDIPFMUQXPGENA-MMUFHKGXSA-N 386.576 5.724 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@](C)(C(=O)O)[C@@H]2CC[C@@]34CC(=C)[C@@H](CC[C@@H]3[C@]12C)C4 2356613840 ZPBDKKFMYDEJIT-FRAJPHCISA-N 386.532 5.138 30 1 GKEF O=C1CC[C@@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1 12353851 PLRCLQGHUZGZQN-AREMUKBSSA-N 382.459 5.157 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@@H](C)C(=O)c1nc2ncccc2o1 36079960 KWBFRCMMQFKMQT-KUFMOJEASA-N 398.591 7.689 30 1 GKEF CCCCCCC[C@@H](C/C=C/CCC(=O)NCCc1c[nH]c2ccccc12)OC 42890325 OHYDYQKPXIXRBQ-GLJAUCNMSA-N 398.591 5.929 30 1 GKEF Cc1cc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)C(C)(C)CCC2(C)C 64549862 OBGMYSNLDMVQKW-JLHYYAGUSA-N 375.556 6.306 30 1 GKEF CCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1 68249035 DAKJVLCDXHVRPL-NRFANRHFSA-N 387.568 5.111 30 1 GKEF Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1 95560411 JWUZWZAUNFHKOF-UHFFFAOYSA-N 399.885 5.584 30 1 GKEF O/N=C(\CSc1ccccc1C(F)(F)F)c1cc(Cl)sc1Cl 95576407 QIOODSYUMOXWNT-DJKKODMXSA-N 386.247 6.044 30 1 GKEF COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1 103877403 OACWORQVOHKUPP-FQEVSTJZSA-N 385.463 5.208 30 1 GKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C#N)[C@@H]1c1ccccc1Cl 169724042 YXUHHVAICTZSHT-HKUYNNGSSA-N 378.859 5.012 30 1 GKEF Fc1c(F)c(F)c(/C=C\c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c1F 587133763 BZRQZUHZSYXCEQ-RQOWECAXSA-N 394.221 5.327 30 1 GKEF CCCCCCC/C=C\C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604640 XTYGPCSTAKHEFJ-UXSZFWCUSA-N 394.511 6.419 30 1 GKEF C=C1CC[C@@H]2C[C@H](C(=C)C)[C@]2(C)CC[C@H](C(=C)C(=O)OC)C[C@H]1CC=C(C)C 2356667408 LFWPQBPYCJEDSM-DHWOPMESSA-N 384.604 7.043 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356748130 XGDXMNWMKFMRKV-DCLXLUIPSA-N 390.564 5.920 30 1 GKEF CC1=C(CCC(C)C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356798029 OTXVCICHLJESRP-UGGXLFTMSA-N 396.615 6.709 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356807634 XYJDJPIPXFRIGW-FTCIZDMHSA-N 392.627 7.459 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)C(C)(C)CC[C@H]1O 40393417 UNKWUKFXJHMPHG-QSBSWOEUSA-N 382.397 5.480 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1 72184012 ORKARMSFMLTPBN-MJGOQNOKSA-N 395.547 5.938 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)ccc2F)c(C)c1 72185198 RBXJVALSOXWKTJ-UHFFFAOYSA-N 397.425 5.003 30 1 GKEF C=CCCCCOc1cc2ccccc2cc1-c1cnc(OCCC=C)n1C 103245633 RUEBIOFSSXTYMQ-UHFFFAOYSA-N 376.500 5.930 30 1 GKEF CC1=C(/C(O)=N/c2ccc(C)cn2)[C@H](c2ccsc2)C2=C(O)CCCC2=N1 103940174 YPCJNFGHVRAIPX-IBGZPJMESA-N 379.485 5.548 30 1 GKEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\OCc3ccccc3)[C@H]2C)cc1 169297671 DXXNLEIMZJWKNX-LIIXYOAJSA-N 398.550 6.288 30 1 GKEF CCCCCCCCCCCCC[C@](C)(C(=O)O)[C@H](CC(=O)OC)C(=O)O 238777696 WSXUSHHXAUPRLY-UTKZUKDTSA-N 386.529 5.042 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccsc1-c1ccc(C#N)cc1)CC2=O 587496424 XIRYNFPVIXTZIW-OAQYLSRUSA-N 389.476 5.651 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(-c2nnc(Cl)s2)c1 587914976 GTCAXGNIZGLSAI-UHFFFAOYSA-N 379.243 5.059 30 1 GKEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(F)c(NCC#N)c2)n1 653757431 ZBZGVAYPICLUFV-HXUWFJFHSA-N 387.462 5.016 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356284919 XFPWUGLDJACLNZ-WJVZXBMUSA-N 396.659 7.763 30 1 GKEF C=C1CC[C@@H]2C(=C)[C@H](O)C[C@@H]3[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@@]3(C)C[C@H]12 2356424020 OAFBQIVOXWDZOX-TZCGYRKZSA-N 386.576 5.759 30 1 GKEF C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O 13755728 IDYFIJMAKRNLNH-CZUORRHYSA-N 379.294 5.084 30 1 GKEF C=C[C@]1(C)CCNc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn21 40865126 GPDAKGFPVLLRHM-HXUWFJFHSA-N 382.389 5.311 30 1 GKEF CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 42888366 HWVPQPHNTYFQOX-QFIPXVFZSA-N 392.455 5.048 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 58519350 SIQHAUVZUFAKLA-OXEMHPNWSA-N 389.326 5.872 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2cccnc2OCc2ccccc2F)cc1 72182861 UHXSYFHJOFZWRX-UHFFFAOYSA-N 379.435 5.171 30 1 GKEF CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 85832219 FKMZHWYGAIHYCQ-UHFFFAOYSA-N 378.553 6.654 30 1 GKEF biogenic CCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1 148410996 PSHYOPFGFRWLQB-UHFFFAOYSA-N 382.552 5.777 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)[C@@H](C)CCC 169622428 OEFSJNQHBJUFFJ-DQEYMECFSA-N 396.700 9.006 30 1 GKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@@H]3C[C@@H]12 504424246 VXTVLBRGOQKEPU-CATQMZNFSA-N 385.592 5.201 30 1 GKEF biogenic Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)F)c(C(F)(F)F)[nH]c12 587624769 UTTXGLAQBCJOBQ-UHFFFAOYSA-N 379.634 5.529 30 1 GKEF C=CCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1NC(=O)OCC 587625525 JMAVIPVSYKRNFJ-UHFFFAOYSA-N 380.288 5.502 30 1 GKEF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3)C[C@@H]12 1857567588 UEKLYBAMYFLTPS-SAGVTUGJSA-N 388.507 5.520 30 1 GKEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)cc(C(C)C)c1 72103460 NMWAGTJGCHFIOM-UHFFFAOYSA-N 379.460 5.133 30 1 GKEF CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccc(Br)cc1 104703970 FNDPNALJWCABRQ-SFHVURJKSA-N 394.268 5.181 30 1 GKEF CC(C)(C)c1cc(/C=C/C(=O)c2ccco2)cc(/C=N/c2nccs2)c1O 169345846 LGEYRXCDYFAJIX-IFYJTALQSA-N 380.469 5.386 30 1 GKEF CC(C)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895874 GCFSCOBFDJQNSG-UHFFFAOYSA-N 392.351 5.204 30 1 GKEF CCCCC1CCC([C@@]2(CC#N)c3ccsc3CCN2Cc2ccco2)CC1 962702500 AGXIIJUXAIOFGD-IMQCZEGASA-N 396.600 6.505 30 1 GKEF C=C(C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1CC(=O)C(C)=C[C@H]1O 2356406214 QDIVBOSSFQXZDN-GIFXNVAJSA-N 386.576 5.609 30 1 GKEF C=CC(C)(C)C1=C[C@@H]2C(O)=C3C=CC(C)(C)OC3=C(C(C)(C)C=C)[C@H]2OC1=O 2356409994 YVFMELIUBXSICU-BEFAXECRSA-N 382.500 5.324 30 1 GKEF Cc1ccc(Sc2cncc3sc(/C=N/OCc4ccccc4)cc23)cc1 13862337 KWCKGBDQLUCVPZ-WYMPLXKRSA-N 390.533 6.307 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(O)cc1N[C@H]2c1c(F)cccc1Cl 43122049 ZHMYZPDUSHHVEE-FQEVSTJZSA-N 386.854 5.407 30 1 GKEF CCCCCCCCCCCC/N=C(\S)[C@]1(c2ccccn2)CCCS1 43308043 VZMNUKFLLYHGBK-JOCHJYFZSA-N 392.678 7.053 30 1 GKEF O=C(/C=C/c1ccccc1Br)C1=Cc2cc(Cl)ccc2OC1 49112068 QUNHGGKDPRTFIS-FNORWQNLSA-N 375.649 5.161 30 1 GKEF CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3oc(C(C)(C)C)cc23)C1 64527033 YAEDMLPBRZKGDX-IBGZPJMESA-N 387.527 5.409 30 1 GKEF CCCNC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66111994 GSHPNJJYVFUOIK-UHFFFAOYSA-N 382.507 5.208 30 1 GKEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)Nc3ccc(C(C)C)cc3)cn2)c1 72101438 IEIHYUYNUUYRMQ-UHFFFAOYSA-N 375.472 5.862 30 1 GKEF COC(=O)CCCCC/C=C1/C(=O)CC[C@H]1CCCCCCc1ccc(C)cc1 101123241 AKNCHZCWOGXIRH-HPTBBYBNSA-N 398.587 6.517 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC)[C@@H](C)CCC 169622429 OEFSJNQHBJUFFJ-LOSJGSFVSA-N 396.700 9.006 30 1 GKEF C=CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587754140 CWUJRJJTIJALOY-LRTDBIEQSA-N 399.307 5.353 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1-c1ccccc1 587899987 IPIFAFJBZCHPDY-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C)cc1Br 587900159 JSICOSQQEKIEJW-UHFFFAOYSA-N 377.709 5.808 30 1 GKEF CCCCCCCCCCCCC[C@H]1NCCc2cc3cccc(OC)c3nc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c2ccc(C)cc2)C1 40492284 YLTHKWUUKJGECV-CQGYNDIISA-N 382.548 5.663 30 1 GKEF COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1 45187035 OATYICDRHKTTAM-BUVRLJJBSA-N 398.422 5.265 30 1 GKEF CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 49757493 GOOXRXVIMOMQCL-LYBHJNIJSA-N 382.504 6.399 30 1 GKEF in-vivo CCCCCC/C=C\CCC[C@@H]1C=C[C@@H](Cc2ccccc2)[C@H](CC(=O)O)C1 85505954 AIGWASXZMUQXJU-FASDWUOMSA-N 382.588 7.209 30 1 GKEF biogenic,in-vitro N#Cc1c(-c2ccccc2)nc(Nc2ccc(Cl)cc2)nc1N1CCCCC1 95591718 QFJVYWLHBVJGOP-UHFFFAOYSA-N 389.890 5.403 30 1 GKEF Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2)cc1 103220687 CCTFSOBFKHDPTA-ISLYRVAYSA-N 378.475 6.052 30 1 GKEF C(=N/Nc1nc2ccccc2s1)\c1ccc(Oc2ccc3c(c2)OCO3)cc1 103293251 OWJFUIXKTUDQAX-WSDLNYQXSA-N 389.436 5.263 30 1 GKEF CC/C=C\C/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 215024591 JZEOKKQUSZYUOF-YSTUJMKBSA-N 386.532 6.070 30 1 GKEF O=CCCc1c(Cc2ccc(F)cc2)nc2cccc3c2c1-c1ccccc1C3=O 587103950 LEULRBOXXNKULZ-UHFFFAOYSA-N 395.433 5.308 30 1 GKEF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@]12OC(O)=C(C)C2=O)CCCc1ccoc1 2356307995 JDFBYLNNSHFGOV-FKQHAXHISA-N 396.527 5.915 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C(=O)O)=CC[C@H]23)O1 2356387665 CTSVZRAXIDMCJX-BTQNHDIUSA-N 398.543 5.099 30 1 GKEF O=C(O)CCCC=CCCC#CC=CCCC=CC#CC=CBr 2356451530 JFAYTECQXPFGEC-UHFFFAOYSA-N 375.306 5.386 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C 2356551264 XFKHIRZYWNPFRI-ZFFGGPONSA-N 398.675 7.939 30 1 GKEF Cc1[nH]c2ccccc2c1CC/N=C/C1=C(O)C[C@H](c2ccc(F)cc2)CC1=O 4148837 PWBNELBDXSKLFE-HSOLMKNUSA-N 390.458 5.188 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCS)CCCC(=O)O 40801526 HPFMVRXUNVBIIS-DGBCHELUSA-N 378.622 7.153 30 1 GKEF CCCCCCCCCC[C@H](N)CCCCCNc1ccc(C(=O)O)cc1 43676838 ZGIDZQMYPZENGR-NRFANRHFSA-N 376.585 6.215 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC 85836189 LKWRCPGXXLRXFP-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCCCC[C@@]1(C)SC(O)=C(C)C1=O 102228141 YGURSUFLOXXZJH-XMMPIXPASA-N 396.681 8.502 30 1 GKEF C#CCC1(c2nc3c(Br)ccc(Br)c3[nH]2)CCCCC1 586877616 HCYBNDADUWGJAN-UHFFFAOYSA-N 396.126 5.313 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@@H](C(C)(C)S)CC[C@H]4C)-c1ccccc1C2=O 587102357 OIDPWJHDCCAJEQ-ACJLOTCBSA-N 387.548 6.444 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)N2 587909509 YHVGCDPBDARVRE-JOCHJYFZSA-N 394.301 6.111 30 1 GKEF CCCCCCCCCCCCCCOC(=O)c1ccc(O)c(NC(C)=O)c1 1857575329 KWDNOWPRKGLTEC-UHFFFAOYSA-N 391.552 6.209 30 1 GKEF COc1ccccc1/C=C1\CCC/C(=C\c2ccc(O)c(Br)c2)C1=O 1857634767 WRAOAKRYXIAUOJ-IUBLYSDUSA-N 399.284 5.383 30 1 GKEF CCCCC=CC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 2356665658 BNUXTDGKOZEKSI-ZEQRLZLVSA-N 386.576 5.565 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(F)cc3)C[C@]21C 58618247 MIIXBLFYUHDLDE-RKCYMAHVSA-N 390.498 5.090 30 1 GKEF C=CC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCC 85858150 XSXNKVWUGDIIIL-AREMUKBSSA-N 394.684 8.314 30 1 GKEF biogenic N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1C[C@H](c1ccccc1)S2 95604998 HWJFLLBWVUOZPA-LJQANCHMSA-N 387.895 5.722 30 1 GKEF CN1CC[C@@]2(c3ccccc3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2 102933743 IKFRACCABOKRBU-ZVPKKSIVSA-N 386.322 5.382 30 1 GKEF CCCCCCCCCCCCCC/C=C1\CC(=O)c2c(O)cc(O)cc2O1 140447842 IQTHAFCOBIWDSO-HMMYKYKNSA-N 388.548 7.038 30 1 GKEF COc1ccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1 587095820 WRYNARLKIAURGJ-UHFFFAOYSA-N 378.247 5.415 30 1 GKEF CCC(F)(F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587890640 ANHFFKNMZIJBFE-UHFFFAOYSA-N 396.264 5.206 30 1 GKEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)C/C=N/OC(C)=O 653721961 RYLSLAJRBZWQEU-AGZBFDDMSA-N 377.525 5.205 30 1 GKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H](CC(=O)O)C1 2356774543 AIGWASXZMUQXJU-SDHSZQHLSA-N 382.588 7.209 30 1 GKEF CC(C)CC[C@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356805970 VLRZKWIXBRYLOM-HXUWFJFHSA-N 393.612 6.203 30 1 GKEF C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6032396 HRPSGINBXAVYDY-ZAUYPBDWSA-N 396.659 7.331 30 1 GKEF CC/N=C(\Cc1c(Cl)cccc1Cl)N/C(S)=N/c1ccc(C#N)cc1 26288769 AESOINNIDZATPA-UHFFFAOYSA-N 391.327 5.033 30 1 GKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 59789272 SQFQJKZSFOZDJY-FHOFRZTKSA-N 394.643 7.251 30 1 GKEF CC1(C)Oc2cc(C3(CCCCC#N)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 64528392 MIIOXQWCIXMZEX-WOJBJXKFSA-N 395.543 5.912 30 1 GKEF CC(C)(C)CC(C(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574850 RPMKBDQRFVGTKG-UHFFFAOYSA-N 395.265 5.590 30 1 GKEF biogenic O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1c1cccc(Cl)c1Cl 103167632 PPUSUUFNFJJVSB-FQEVSTJZSA-N 383.278 5.497 30 1 GKEF CCCCCCCCSC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 166126763 UWCTZFQYUZBQHO-KFJHEQQTSA-N 382.610 6.075 30 1 GKEF C=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](COC(C)=O)OC(C)=O 238740739 FKUXBFQXDAAQNC-SKPFHBQLSA-N 396.612 6.477 30 1 GKEF Nc1ccc(-c2ccc3nc(-c4coc(C#Cc5ccccc5)c4)[nH]c3c2)cc1N 586900603 BTKYRMBKBWLSCS-UHFFFAOYSA-N 390.446 5.054 30 1 GKEF N#C[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509775 XFHHWVWIUDYLTC-JXFKEZNVSA-N 386.278 5.513 30 1 GKEF N#C[C@@H](Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12)c1ccccc1 653905775 WCPSRHOHMLDMHJ-CQSZACIVSA-N 378.646 5.100 30 1 GKEF C=CCc1cc(CN2CCC[C@@H](C)C2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857762850 RNYKKELVWCALKJ-GOSISDBHSA-N 377.528 5.454 30 1 GKEF COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)c1 6137982 ZJHDSDWNTVBKCJ-HXUWFJFHSA-N 379.500 5.509 30 1 GKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C 26258982 PNEYWTKVWJBOMD-OALUTQOASA-N 395.587 5.976 30 1 GKEF CC[C@@H](C)c1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 72181524 VTYCCCCZIPADRN-CQSZACIVSA-N 378.431 5.906 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCCOC(C)=O 86001454 UTGOOQZGXAWMMG-UHFFFAOYSA-N 382.673 8.762 30 1 GKEF biogenic CC1(C)CCc2cc(C(=O)/C=C/c3ccc(F)cc3)c3c(c2O1)CCC(C)(C)O3 95590817 BRXWEAFZKRVKHI-JXMROGBWSA-N 394.486 5.929 30 1 GKEF CCCC(Br)(CCC)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586970510 FYYAAZNLUNVLNW-UHFFFAOYSA-N 388.231 5.644 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1 587904506 OAGSPKJZOCWBJH-UHFFFAOYSA-N 394.901 7.082 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(-c2ccccc2)c1 587904648 SUZSJGRWHCRNRT-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)c2c(F)cccc2C[C@H]2CCCN21 963112529 TYQPVWWKMOLTRD-FOIQADDNSA-N 375.274 5.310 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(O)ccc2ncccc12 963187643 IXEKTIRAZIFEMB-BVAGGSTKSA-N 391.474 5.153 30 1 GKEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CCOC(C)=O)COC(C)=O 2356473885 UOSHFIFNOGCKFM-LWZKNFMGSA-N 388.548 5.394 30 1 GKEF C=C(C)[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@@](C)(CCC(=O)O)C1 2356651264 HEBMDXWQOCVFOC-FPGHNAPASA-N 396.483 5.201 30 1 GKEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1C=CC1=CC(=O)O[C@@H]1O 2356670046 YFUNKUDHWJXNSX-NAGXJTPSSA-N 384.560 5.559 30 1 GKEF COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1 12476769 FCWGUKPJQIMFBD-UHFFFAOYSA-N 398.458 5.518 30 3 GKEF [N-]=[N+]=Nc1ccc(OCCCN[C@@H]2CCC[C@H]2CCCCCCC(=O)O)cc1 28009812 XPBMTPLITRWNLD-YLJYHZDGSA-N 388.512 5.581 30 1 GKEF CCC[C@]1(CCc2ccccc2)CC(=O)C(Sc2ccccc2C)=C(O)O1 28473108 QIXPRJUIHBVISI-QHCPKHFHSA-N 382.525 5.975 30 1 GKEF O/N=C(\NCc1ccco1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72184756 RAZVPWIRPRQBOZ-UHFFFAOYSA-N 399.406 5.292 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccccc1OCCCC 103543709 KAOAHSZHOQETHR-QFIPXVFZSA-N 395.499 5.403 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 104081352 BJLFOOAPUDVNHP-UWJBCFKVSA-N 385.510 5.185 30 1 GKEF Fc1ccc2c(c1)/C(=N\OCc1ccccc1)C(c1c[nH]c3ccc(F)cc13)=N2 299860013 IULBFTIJTPNEGN-WEMUOSSPSA-N 387.389 5.501 30 1 GKEF FC(F)(F)c1c(Br)ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587090768 XJBMIGCHOKQBOV-QMMMGPOBSA-N 399.491 5.268 30 1 GKEF O=C1c2ccccc2-c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc3cccc1c23 587104287 QXFAVXLNCVXHQO-UHFFFAOYSA-N 399.265 5.736 30 1 GKEF C=C1CC(c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2CCOC)C1 587364010 VRPRPHVNPNKIJU-UHFFFAOYSA-N 399.490 6.279 30 1 GKEF N#Cc1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)nc1 587516419 WVPHALVTDFXUSH-XMMPIXPASA-N 380.447 5.206 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnc(Cl)cc1Cl 963196567 XHMFHOKSMSJBTO-RBBKRZOGSA-N 394.305 5.601 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)cccc1Cl 963199301 XLKYEYCEGDKNSM-GMAHTHKFSA-N 393.317 6.206 30 1 GKEF Clc1ccc(-c2csc(N/N=C/CSc3ccccc3)n2)cc1Cl 1857565074 CDHJFLVXBDBRMT-DNTJNYDQSA-N 394.352 6.307 30 1 GKEF CC1=CC[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N1 2356527278 BFMJDTYVYKLZHE-DCAYESJBSA-N 381.604 6.036 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)C1C(=O)CCCC1=O 2356596901 VLEFDDNUTAZBNP-UHFFFAOYSA-N 376.581 6.531 30 1 GKEF Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1 28471551 JGDWRTDVYYLOEZ-WYMPLXKRSA-N 389.377 5.090 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)NCc2c(F)cccc2F)cc1 72185158 AZMLNJUPHVILGG-UHFFFAOYSA-N 397.425 5.201 30 1 GKEF CCCCCCCC[C@H](c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12 299826536 DKCSSFFNDYRIOZ-SFHVURJKSA-N 383.488 5.202 30 1 GKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cccc(C#N)c2[nH]1 587068620 BJLHHHSXIVVKBB-CXHCIMIHSA-N 382.294 6.107 30 1 GKEF O=[N+]([O-])c1ccc(NN=CC2=C(C=Cc3ccccc3)CCCC2)c([N+](=O)[O-])c1 2356861851 LPUAUBBPEGJXFR-UHFFFAOYSA-N 392.415 5.485 30 1 GKEF Cc1ccccc1/N=C(\O)Nc1cc(/N=C(\O)Nc2ccccc2C)ccc1C 3062991 OHTYJVQQYSOQGP-UHFFFAOYSA-N 388.471 5.927 30 1 GKEF CCCCCCCCCCNC(=N)N/C(N)=N\c1ccc(Cl)c(Cl)c1 42919913 YEYCUBDNBHDHHI-UHFFFAOYSA-N 386.371 5.194 30 1 GKEF O=C(CCCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO 43076813 QNHLDXNWBDOXOP-UHFFFAOYSA-N 389.499 5.627 30 1 GKEF CSCSC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 58482403 AQKHVEBHRTWEDJ-NLBCRMTASA-N 378.603 5.469 30 1 GKEF CCCCCCCCCCCCO[C@@]1(c2ccccc2)NC(=O)c2cnccc21 73164623 YLXVMQUQJZEYRK-RUZDIDTESA-N 394.559 5.964 30 1 GKEF CCCCCCCCCCCCCCCCCC1=CC(=O)C(C)=C(O)C1=O 85881516 PFMCLXQBFFCDIZ-UHFFFAOYSA-N 376.581 7.158 30 1 GKEF biogenic CCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC 136813539 ATFOATQSPLHNOV-MHZLTWQESA-N 380.745 10.635 30 1 GKEF COc1ccc(-c2csc(N/N=C3\CCCC\C3=C/c3ccccc3)n2)cc1 473102977 MSCMZLDBMKPNJS-DZYDGBBMSA-N 389.524 6.244 30 1 GKEF Clc1cc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586908559 CEQWQUYDURDWDL-LJQANCHMSA-N 395.330 5.519 30 1 GKEF COc1ccccc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587625867 OPDGYIBRDKMVCD-UHFFFAOYSA-N 384.279 5.753 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3ccccc3o2)N1 587729019 BRLLMRHTNVUPTK-YUNKPMOVSA-N 399.263 5.026 30 1 GKEF Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccc(Cl)cc2Cl)cc1 653693908 NEEBTMJUCSTAGF-BRJLIKDPSA-N 398.268 6.727 30 1 GKEF C/C(O)=N\c1cc(C(=O)N(C)C2CCCCC2)ccc1Sc1ccc(C)cc1 2923882 SWHMHVCQUJZIFD-UHFFFAOYSA-N 396.556 6.159 30 1 GKEF CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](OC)c1ccccc1 43872169 ULVWSLKYYGJMDC-FGZHOGPDSA-N 377.569 5.162 30 1 GKEF COc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O 45367138 LBTQKBBDVONGGY-LFVJCYFKSA-N 397.518 5.540 30 1 GKEF CCCCCCCCCCCC1=N/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 95831992 OGBPBDMDXNFPCS-DYTRJAOYSA-N 393.575 7.291 30 1 GKEF CCCCCCCCCC/C=C\C=C/C(=O)/C=C(/O)C(=O)/C(O)=C\C(=O)CC 238781705 VSUGZDDLYRRKMV-JRJJMISISA-N 390.520 5.631 30 1 GKEF COc1ccc2c(c1)CCCC2=NOC(=O)Nc1ccccc1-c1ccccc1 253783098 SUISDQQXHADDFV-UHFFFAOYSA-N 386.451 5.651 30 1 GKEF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F 587152991 UNRNKABHICRZTL-BDAKNGLRSA-N 389.274 5.161 30 1 GKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 587231165 UBQRGNCJYCOVSN-UHFFFAOYSA-N 394.265 5.415 30 1 GKEF C=CCc1cc(C)ccc1C=CC=CC(C)=CCc1oc(=O)c(C)c(OC)c1C 2356406725 FDDUXCZCGGJQHT-UHFFFAOYSA-N 390.523 6.061 30 1 GKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O 2356486272 LTDDELFZQAJPOQ-TVCXSKLLSA-N 396.615 6.408 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 2356621705 NKADAHGDGPLCME-GYCJOSAFSA-N 396.483 5.405 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@H](CC(C)=CC(=O)OC)OC(C)=O 2356661710 MKWGBCMCATZNPA-QRICJDHISA-N 376.537 5.226 30 1 GKEF CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC 13812983 IKOYWGLBVGPRAG-UHFFFAOYSA-N 398.260 5.020 30 1 GKEF O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 33387406 VKTOKRISKHJKSQ-WELATPIXSA-N 390.895 6.149 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C 36176635 SNTKYYWYFQNDPP-BLRUPXMWSA-N 398.499 5.013 30 1 GKEF CCCCCCCN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 44323751 XZTXSXYHPMFGCZ-UHFFFAOYSA-N 378.516 5.069 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(C)SC(O)=C(CC)C1=O 101032445 XTSVJUBAGDSGFO-QHCPKHFHSA-N 382.654 8.112 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2c1 587062668 IKDSHHQAYSYXQS-UHFFFAOYSA-N 399.635 5.172 30 1 GKEF C=CCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349635 CMKBZKWEBMFMFE-ZCYQVOJMSA-N 388.438 5.752 30 1 GKEF CCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813221 NITWFWZLYBCWNO-MGPUTAFESA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2cccc(C(=O)O)c2)cc1 587907135 FMCVEHDMJMMTFZ-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF N#CCCCCC[C@]1(c2cccc(Cl)c2)c2ccsc2CCN1C(N)=O 962705578 NVJVAHJKQBKICF-FQEVSTJZSA-N 387.936 5.056 30 1 GKEF Cc1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2ccccc2n1C 963196780 RCGLHURQCSDWDN-VPUSJEBWSA-N 391.518 5.699 30 1 GKEF CC(C)c1nc(C(=O)N[C@H](C)c2ccccc2)c(-c2ccc(C#N)cc2)s1 1857555656 FKFVWZDTUIPNNZ-OAHLLOKOSA-N 375.497 5.296 30 1 GKEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)C4=CC[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]13)OC2 2356337457 ZDBMCXFUQGNBLR-IVBZENAKSA-N 390.523 5.811 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356632312 JCMUAVNMHGMASN-HNXVLALESA-N 380.616 7.437 30 1 GKEF CC[C@@H](C)CC[C@]1(C)O[C@H]1c1c(C)c(O)cc2c1[nH]c1c(O)ccc(CO)c12 3921662 MBSCZZAHNJORIK-FYDMHJLLSA-N 383.488 5.189 30 1 GKEF in-vitro COc1ccc([C@H]2CC(=O)C(/C=N/c3ccc(Cl)c(Cl)c3)=C(O)C2)cc1 17967977 YDBAGKGRMMNAQW-HJQVIKLGSA-N 390.266 5.663 30 1 GKEF CCCCCCCCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 38157257 DFWULBNMICPYLP-UHFFFAOYSA-N 380.598 5.697 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)N(C)C)cc1 49589257 PPIBRUNEIVCKMG-UHFFFAOYSA-N 388.640 7.282 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)cc1 72184092 FSWHOXQANFMAFH-UHFFFAOYSA-N 397.478 6.398 30 1 GKEF N#Cc1c(-c2c[nH]c3ccccc23)cc(-c2ccc3c(c2)CCCC3)[nH]c1=S 101968369 WXNXZWBZUJFLNN-UHFFFAOYSA-N 381.504 6.310 30 1 GKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc3c(c2[nH]1)CCCC3 587089687 ANFUKKBNUXPVQZ-UHFFFAOYSA-N 390.249 5.366 30 1 GKEF C=CCC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357579 ULVCMSBEWWJMAQ-FYYLOGMGSA-N 378.399 5.345 30 1 GKEF O=C(/C=C\c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1)c1ccccc1 587529414 BPWILNUASSWBQC-QSRJBLIVSA-N 398.458 5.761 30 1 GKEF CCCCCCCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812982 MJEOHMURZXTBHU-IERDGZPVSA-N 398.404 6.868 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2cccc(C)c2)c(C=O)c1 587901980 CQSIYLAABHSURO-UHFFFAOYSA-N 390.866 5.448 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc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c1ccc2ccccc2c1)c1ccccc1 49036367 OAIQMVJUJXKRRX-RPBOFIJWSA-N 389.539 5.055 30 1 GKEF O=[N+]([O-])c1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 72181595 ZAODHLVJKBTISN-KGENOOAVSA-N 376.441 5.154 30 1 GKEF N#Cc1ccc(Nc2ncc(Cc3c(F)cc(C4CC4)cc3F)o2)cc1Cl 95584514 OOZMICLMEWJXSB-UHFFFAOYSA-N 385.801 5.690 30 1 GKEF O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccccc1 95594314 RXYDHCNEOSRSEN-CCEZHUSRSA-N 388.463 5.648 30 1 GKEF CCCCCCCCNc1cccc(NCCCCCCCC)c1[N+](=O)[O-] 95602219 PZKHOLRADSZZSY-UHFFFAOYSA-N 377.573 7.140 30 1 GKEF CCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1C 141120475 TYBICIUSHMTRCC-UHFFFAOYSA-N 383.644 7.555 30 1 GKEF C=C1CCC[C@]2(C)C3=CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@H]12 257523055 QLTKBNMCVSIWGU-CYXVDEIZSA-N 394.687 8.584 30 1 GKEF Fc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1Cl 587090494 VRZZDCRWUOHTKD-UHFFFAOYSA-N 388.592 5.280 30 1 GKEF N#Cc1cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2cc1C(F)(F)F 587131908 WMLKVGRBZTYALL-UHFFFAOYSA-N 377.316 5.335 30 1 GKEF OC(c1c(-c2ccccc2)[nH]c2cccc(F)c12)(C(F)(F)F)C(F)(F)F 587634001 SOYILWIXLXMYOJ-UHFFFAOYSA-N 377.259 5.286 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587743323 DAPHPWKWNJUOGE-BMLIUANNSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1c(OC)cccc1OC 587901562 IRWVDOOWYBIICH-UHFFFAOYSA-N 378.855 5.433 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2ccccc2c1O 587915732 ZMGUISSMVGWIRC-UHFFFAOYSA-N 377.749 5.021 30 1 GKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3Cl)C2=C(O)C1 4309760 LYJAQCUWUUQPNU-IBGZPJMESA-N 383.919 6.154 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(OC(C)=O)ccc1OC(C)=O 17247191 GXPGYXYYJWHIHF-WFVHXPRMSA-N 398.543 5.879 30 1 GKEF biogenic CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccoc2)o1 34803467 CKHOJABBBYPNFH-KTKRTIGZSA-N 399.575 8.155 30 1 GKEF CC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O 64560518 CPXLQVLGPCDKEO-VAWYXSNFSA-N 382.415 5.353 30 1 GKEF Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)cc1O 66074183 LRAMGMZQEUICIQ-RUDMXATFSA-N 393.389 5.127 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 141018416 RLUQQRGECWHXLD-PNZHQKCXSA-N 383.482 5.694 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC4(CC4)C4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 142292142 XBGYKNLOMKRVQU-FHILXZMESA-N 388.555 6.258 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2O)O1 169335169 KYSDPKJHUZCPNH-QPJJXVBHSA-N 375.251 5.779 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](CCc1ccc(Cl)cc1)c1ccccc1)C2 253809885 VFCMAQXOQFHCBA-RJGXRXQPSA-N 382.935 5.643 30 1 GKEF CCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603071 ZRODGBBEGSPVIT-XUZZJYLKSA-N 382.500 6.253 30 1 GKEF Cc1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 587634067 QUCVYNWNYWGRJB-UHFFFAOYSA-N 395.384 5.855 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3ccccc3o2)N1 587728747 BBVPNHKRZXEDJT-MPBGBICISA-N 399.263 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1 587905330 QSNJWPSKIQKVFC-UHFFFAOYSA-N 381.258 5.633 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OCC(C)C)[C@]2(C)[C@@H]1C 2356434463 SRCJXKXKNAJRTJ-UUXHKQJFSA-N 388.504 5.038 30 1 GKEF CC(C)[C@H](O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356542330 XZBWZYZNSSLIRV-MGNIKGDXSA-N 398.631 6.344 30 1 GKEF C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(OCC)c1O 14639179 SUAPARZKDSPGMY-NQLNTKRDSA-N 388.548 6.467 30 1 GKEF CCCCCCCCCCCCCCCCCc1ncc2cnnc(S)n12 49803949 GBDCMEBRTUSRNX-UHFFFAOYSA-N 390.641 6.827 30 1 GKEF CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21 72106517 NKJRLYBQJCAGMI-UHFFFAOYSA-N 381.472 5.431 30 1 GKEF CC(C)n1ccnc1/N=C(\NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 72118149 CAIXMJZPWIWOKN-UHFFFAOYSA-N 382.339 5.506 30 1 GKEF CCCCCCCC(=O)c1ncc(CCCCCSCCCN(C)C)o1 82158091 XAZDHTOBMCSNOA-UHFFFAOYSA-N 382.614 5.616 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](CCCc1ccccc1)c1ccc(Cl)cc1)C2 102065293 XNVAEUZBJSTUBX-HJOGWXRNSA-N 396.962 6.033 30 1 GKEF C=C(C[C@@H](C)Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)C1CC(CC)C1 169706254 BZNKRHQDNDRHTQ-LWHMTTJCSA-N 384.607 7.600 30 1 GKEF C=CCc1cccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc12 587063228 JBRUWPYQLIXQMN-UHFFFAOYSA-N 379.847 5.487 30 1 GKEF C[C@]1(c2ccccc2N=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341616 ZENLMICSUXGDQA-RBBKRZOGSA-N 389.386 5.747 30 1 GKEF COc1cc(F)c2c(c1)CC[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188567 KFYLDBCTVHNVFT-RSXGOPAZSA-N 398.481 5.147 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)C 2356414823 RMTVWWDYVPCYCG-VITHRERXSA-N 386.664 7.245 30 1 GKEF [N-]=[N+]=Nc1ccc2c(Nc3ccc(C(N)=O)cc3)c3ccc(N=[N+]=[N-])cc3nc2c1 13601082 RVLOHKXDQFEPSZ-UHFFFAOYSA-N 395.386 6.114 30 1 GKEF C=CCc1cc(/C=N/CCCCCC)c(O)c(-c2ccc(O)c(CC=C)c2)c1 43070008 VZEQIENGKHUSNX-NLRVBDNBSA-N 377.528 6.221 30 1 GKEF Cc1cc(F)ccc1NC(=O)NC(CC(C)(C)C)(C(F)(F)F)C(F)(F)F 68574974 WCRDTWVXMJBQPX-UHFFFAOYSA-N 388.327 5.555 30 1 GKEF biogenic CC1=C2C[C@]34[C@H]5CCC[C@]3(CC#CC[C@]36C=C[C@H]4N4C[C@]43CCC6)[C@]2(CC1)[C@H](C)C5 85548156 YVFOXFLFOILSIS-TWUSKYSYSA-N 399.622 6.260 30 1 GKEF biogenic,in-vitro C=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCC 169622404 ULQVEIDMPFGYCJ-UHFFFAOYSA-N 380.657 8.538 30 1 GKEF CCCCCCCC[C@@H](C)CCCCCCCCC[C@@H](C)CCCCCC 169622760 UPTZMORXVNZMSQ-RRPNLBNLSA-N 380.745 10.491 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl 195357527 WXBPEUBAFFZMKT-AYQPVUPOSA-N 389.326 5.872 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)[C@@H]1COc2ccccc21 299871594 YUCNTOGVRHXHGX-HSZRJFAPSA-N 388.592 7.187 30 1 GKEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c21 587030905 MHYACRSXUXNZJJ-CYBMUJFWSA-N 383.480 5.265 30 1 GKEF N#Cc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1C(F)(F)F 587073790 NTEHBKHRFYEGKC-UHFFFAOYSA-N 375.781 5.381 30 1 GKEF C=C1C[C@@H]2C[C@H](C1)CC1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355131 SXBWXWIKVDGSCC-FDTXALPCSA-N 378.443 5.395 30 1 GKEF CCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522125 HKAKHOTVXKGHGV-MHZLTWQESA-N 398.631 7.990 30 1 GKEF Cc1ccc2[nH]c(-c3ccc(-c4nc(-c5ccc(C#N)cc5)cs4)cc3)nc2c1 587921740 VVYHXTBWGIGKAD-UHFFFAOYSA-N 392.487 6.201 30 1 GKEF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(C#N)cc(Br)c2[nH]1 587951678 YBIKXGIVAWPWHP-FFSVYQOJSA-N 376.298 5.243 30 1 GKEF C=CCOc1cc(Cl)c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963100821 JRNACUYDILAPEV-AOMKIAJQSA-N 387.882 5.162 30 1 GKEF C/C(=N\N=c1/scc(-c2ccc(-c3ccccc3)cc2)n1C)c1ccccn1 1772604249 NLGIKBDILZCXQA-SHDDXADGSA-N 384.508 5.141 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@@]2(C1CCCCC1)[C@@H](N)C=O 2356604272 WEJZVJWSUUPTEU-VPCCZFANSA-N 383.620 5.898 30 1 GKEF C=CC[C@H]1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493602 SIDMSDWMVNNYDB-OAQYLSRUSA-N 387.523 6.759 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(=O)C(C)C 14486343 HUECDSPUQRRQQA-UDGBHWGVSA-N 390.564 5.776 30 1 GKEF CCCCCCCCC(=O)NCc1ccc(OCc2ccccc2)cc1OC 43781377 NXQIZOCDLUDOHY-UHFFFAOYSA-N 383.532 5.641 30 1 GKEF O=C(Nc1c(F)cccc1F)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574872 ODYHDYAHZHHWAF-UHFFFAOYSA-N 397.265 5.257 30 1 GKEF biogenic CCCCCCCC/C=C\c1c(C)nc(C)c(/C=C\CCCCCCCC)c1C 84687116 WSTOGLHLXXYAKJ-YEUCEMRASA-N 397.691 9.534 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@H](O)c1cccc(OC)c1 95574734 PWDUJEFJFSZXPV-QFIPXVFZSA-N 377.569 5.546 30 1 GKEF C=CCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 95586991 BWFBBNSMRNYSMB-UHFFFAOYSA-N 391.536 5.115 30 1 GKEF CCCCCCC/C=C/Cc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099444 ITNDQDNCBNCGBW-ZHACJKMWSA-N 397.562 7.522 30 1 GKEF CCCCCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587562039 XGCHFUQIKFNJAP-UHFFFAOYSA-N 379.504 5.786 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 587907316 KEEKITRANNJIFW-UHFFFAOYSA-N 379.799 5.449 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@H]1Cc2cc(C)c(C)cc2C1=O 1772657688 ASPFGIJSPMICGX-URXFXBBRSA-N 399.534 5.476 30 1 GKEF C=C(C)C(=C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356680244 ALRMOHDSPKRMGT-XBTUKZESSA-N 396.659 7.475 30 1 GKEF C=C(CCC=C(C)C)[C@H](O)CC/C(C)=C/CC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 34166836 LSEUQFKKAKSPKI-HYMFJDKZSA-N 390.564 5.593 30 1 GKEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCCC2)ccc2[nH]ccc12 45348271 QPOFNLCOWXWKRN-XVNBXDOJSA-N 385.515 5.376 30 1 GKEF COc1cc(OC)cc(OC2=CC(=O)c3ccc(CCCC(C)C)cc3C2=O)c1 96914030 DBTDANQGTDDKFU-UHFFFAOYSA-N 394.467 5.024 30 1 GKEF O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(Br)s1 103223355 WYHGOGPNNCCPDD-RMKNXTFCSA-N 376.319 5.397 30 1 GKEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(COC(=O)/C(C)=C/C)CCC[C@]12C 238762221 BFNBRPKAWVXVQI-STZBELORSA-N 388.592 5.992 30 1 GKEF CCN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1 1772649284 JVGKNXYEMXSZBE-SRZZPIQSSA-N 385.876 5.022 30 1 GKEF CCCCCC=CCC=CCCCCCC=CC(=O)C[C@H](O)COC(C)=O 2356490150 YLWJMUPPJKELEC-QHCPKHFHSA-N 378.553 5.459 30 1 GKEF C=C1[C@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)OC)C[C@@H]12 2356629088 QEPSIOZSPBOERY-AIQNWGLSSA-N 398.543 5.113 30 1 GKEF CO/N=C(/C)c1cccc(Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1 5597231 QHCLTICCHDALMM-MBTHVWNTSA-N 380.451 5.983 30 1 GKEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC/C1=C\C=N\OCc1ccc(F)cc1 13590000 ZUXRGZZTGUJCBX-URLODHEFSA-N 397.519 5.120 30 1 GKEF CCCCCC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766412 UHSBEJWUSKIXFN-XMMPIXPASA-N 396.552 6.502 30 1 GKEF 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C=C(C)c1c(OC)ccc2cc([C@H]3C[C@H]4CC[C@@H]([C@H]3C(=O)CC)N4C)ccc12 36270698 HNDBRFIOUNWISY-ZHBILRMLSA-N 377.528 5.427 30 1 GKEF COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2F)cc1OC 40874858 MEAHLUNWZGONEH-UHFFFAOYSA-N 388.402 5.001 30 1 GKEF CCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)O 42851220 RHDJRAWRTFGBOB-UHFFFAOYSA-N 397.581 5.828 30 1 GKEF CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccccc3)c2O1 84727095 RRYDXGYFIKCESP-FYWRMAATSA-N 384.475 5.875 30 1 GKEF CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1 95572631 OFCIHDDKDVHWGO-LICLKQGHSA-N 387.479 5.315 30 1 GKEF CCCCCCCCCCCC[C@@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O 103191317 YUURHBVLCXLQGU-XZOQPEGZSA-N 393.612 5.650 30 1 GKEF CC(=O)n1c2c(c3ccccc31)OC(=N)[C@H](C#N)[C@@H]2c1cccc(Cl)c1Cl 169691216 VHQYNADUZKQZCN-CJNGLKHVSA-N 398.249 5.250 30 1 GKEF CCCCCCCCCCCCCCCCCC[n+]1cccc2cc(O)ccc21 299830337 WFLXTQPMAYTRMP-UHFFFAOYSA-O 398.655 8.094 30 1 GKEF Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587377998 TVANHGPKHARUJM-UNMCSNQZSA-N 393.439 5.069 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3cccc(C#N)c3)c1O)CC2=O 587466657 AUWBLZVTCCAPLI-HSZRJFAPSA-N 399.446 5.295 30 1 GKEF N#Cc1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587507656 RPRINZQYJQKFHD-RUZDIDTESA-N 395.458 5.936 30 1 GKEF Cc1ccc(C)c(CC[C@@]2(c3ccccc3C#N)NCCc3ccc(F)c(C)c32)c1 962096627 YZKMVDFOUOZNRI-MHZLTWQESA-N 398.525 5.645 30 1 GKEF N#CCCCC[C@@]1(c2cccc(F)c2)NCCc2c(Cl)cc(Cl)cc21 963117062 CFGQVWLPNHWDDK-FQEVSTJZSA-N 377.290 5.606 30 1 GKEF O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(O)cc1 1857595157 AMODZLSRCVDTJC-KGVSQERTSA-N 399.273 6.174 30 1 GKEF CC1=C(CCC(C)C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 2356798028 OTXVCICHLJESRP-LVXDJYSUSA-N 396.615 6.709 30 1 GKEF CCCCCCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 136461834 WHLXLOGIIYCOBB-SHGLSTRNSA-N 380.572 6.370 30 1 GKEF CC[C@H](C)O[P@@](=O)(N/N=C/c1c(Cl)cncc1Cl)O[C@H](C)CC 473135765 KNUVXQVQQFQSPZ-UOXUIWBBSA-N 382.228 5.050 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(-c3cccc(C#N)c3)c1)CC2=O 587467101 CFOZZVOCFIZRMS-SANMLTNESA-N 397.474 5.764 30 1 GKEF N#C[C@H](c1ccccc1)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505198 LMSLWVYMQZYDRP-SQHAQQRYSA-N 393.486 5.733 30 1 GKEF COc1ccc(-c2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)cc1OC 587928796 MENIXYIMYPOMEJ-UHFFFAOYSA-N 389.842 5.439 30 1 GKEF C=C[C@@]1(CCC=C(C)C)C[C@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O 1772602841 HSUQGAGUNSIVOE-AVRWGWEMSA-N 386.576 6.199 30 1 GKEF CCCCCCCCCC=CCCCCC(=O)C1=C(O)[C@H]2CCCN2C1=O 2356343849 VSRFLISPWPFUNO-LJQANCHMSA-N 375.553 5.630 30 1 GKEF CC(C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356519617 JJMODZRVBRGXDA-IZDMECEFSA-N 384.604 5.954 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C2OC(C)(C)N=C2C=C(OC)C1=O 2356798538 SQDJTVLQQBARPU-CCWCCDEDSA-N 397.559 5.750 30 1 GKEF N#CCCN(Cc1coc(-c2ccc(Cl)cc2Cl)n1)C1CCCCC1 72184718 FXPVHVWZHHZELO-UHFFFAOYSA-N 378.303 5.697 30 1 GKEF O/N=C(\CSc1ccncc1C(F)(F)F)c1cc(Cl)sc1Cl 95577676 UROQZTAKHSBZMO-UFWORHAWSA-N 387.235 5.439 30 1 GKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(N=C2C(=O)Nc3ccccc32)cc1 473108272 LVOLDCCULPVRSN-UHFFFAOYSA-N 390.830 5.057 30 1 GKEF CC(C)(C)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586911430 YDGNNPDLDSQCDO-QHCPKHFHSA-N 382.548 5.510 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2c1 587126564 ZMFKMBKGIRCCHW-UTCJRWHESA-N 379.794 5.870 30 1 GKEF C[C@@H](C#N)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625460 IGQFEGUJLIRZBX-JTQLQIEISA-N 382.307 6.500 30 1 GKEF O=C1C=C[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2cc3ccccc3cc21 963100499 BIDXLAQMNCWTQH-JOCHJYFZSA-N 380.274 5.288 30 1 GKEF CCCCc1ccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963190278 DVNURKVPIQJVEL-WUFINQPMSA-N 394.562 6.416 30 1 GKEF CCCCCCCCCCCCCC=CCCC(=O)N(C)[C@@H](CO)COC 2356416718 CJAVPRNATZCNLN-QFIPXVFZSA-N 383.617 5.490 30 1 GKEF C=C1CCC=C(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)CC(C)(C)C[C@H]1O 2356519970 UFYQOHJLZDQWEB-FCHUYYIVSA-N 384.516 5.171 30 1 GKEF Oc1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(O)cc4)cc3)cc2)cc1 12403134 VMORMMZSPOUYLE-XUIWWLCJSA-N 392.458 6.266 30 1 GKEF CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@@H]21)O3 14688701 JBBGZRUAGCHOGS-BELHPYFKSA-N 390.479 5.494 30 1 GKEF biogenic,in-vitro CCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCCCCCCC(=O)OCC 66103821 PIJCEZOSZITTQT-SFTDATJTSA-N 384.601 6.551 30 1 GKEF C[C@H]1CCCN1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72142578 RZLABNXJYYRAGF-TXKIEDGSSA-N 387.439 5.393 30 1 GKEF CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccccc2)C3)cc1 95604209 XIUASRUACSLPOK-QFIPXVFZSA-N 395.531 6.192 30 1 GKEF CCCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@]2(C)CCCC=C12 253636155 UYZADDOVTMAOQB-QXSXIVDMSA-N 386.664 7.677 30 1 GKEF C=CCc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1O 587101404 MXLUNWUXYKTIAM-UHFFFAOYSA-N 377.443 5.856 30 1 GKEF FC(F)Oc1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1 587130406 JQIFGIOKDBPYII-UHFFFAOYSA-N 396.237 5.869 30 1 GKEF O=C(c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12)C(F)(F)F 587633921 OTQSSCIJNBLNRD-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(C)c([C@H](C)N)s1 587921202 XEEJXCKKSGNSHP-ZDUSSCGKSA-N 382.916 5.200 30 1 GKEF C=CCCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[nH]1 653699255 ONHHSUFYKALZCY-UHFFFAOYSA-N 383.451 5.022 30 1 GKEF CC1=C2CCC[C@]3(c4ccsc4CCN3Cc3cccn3C)[C@@]2(C)CCC1=O 962398959 ONVPQANRTZPSPK-ZEQRLZLVSA-N 394.584 5.210 30 1 GKEF C[C@@]1(c2ccc(C#N)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832383 PDCIFXCTCLMRBH-SANMLTNESA-N 393.490 5.028 30 1 GKEF C[C@@H]1Cc2c(N/N=C/c3ccc(Cl)cc3)ncnc2N(C)c2ccccc21 1857629550 WSLMGBKNUISNHL-KWRYHKOTSA-N 377.879 5.004 30 1 GKEF CCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O 14115420 CJXYLZLNZYWFDM-UHFFFAOYSA-N 378.553 6.951 30 1 GKEF N#Cc1c(Cl)c(Cl)c(OC(=O)c2ccccc2Cl)c(Cl)c1Cl 33855440 ATJCQGPHCRZFNJ-UHFFFAOYSA-N 395.456 6.044 30 1 GKEF Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1 40916441 RQLQBIIHLRFEEX-HXUWFJFHSA-N 388.511 5.019 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)c(C)c1 72184350 PCZNSYILABENOE-RMPRMPPUSA-N 393.531 5.447 30 1 GKEF Cc1ccc(/C(=N/O)NC2CCC2)c(Oc2ccc3oc4ccccc4c3c2)n1 72185237 LHBMBZOVGSPUNJ-UHFFFAOYSA-N 387.439 5.360 30 1 GKEF CCCC/C=C/CCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 85610548 RHMRJVIUKBJDDR-BQYQJAHWSA-N 376.537 5.826 30 1 GKEF CCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC 136772268 NSLXOXFTFWLFLY-MHZLTWQESA-N 380.745 10.635 30 1 GKEF CCCCCCCCCCCCC/C=C/C=C/[C@H]1Cc2cccc(O)c2C(=O)O1 238771066 FAPAGFHURPYVGH-ZPFSOMFNSA-N 398.587 7.287 30 1 GKEF CCCCCCCCCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586991558 OMDDXTLQSXGVKX-UHFFFAOYSA-N 387.523 6.835 30 1 GKEF N#Cc1cc(Cl)c2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2c1 587150437 PXOBTUQGFNTLAH-IBGZPJMESA-N 376.822 5.429 30 1 GKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cccc([C@H](C)C#N)c1)O2 587387652 VRCMFQHBKQEMTF-NSYGIPOTSA-N 382.463 5.113 30 1 GKEF COc1ccc(/C=C2/CN(C)/C(=N/c3ccc(Br)cc3)S2)cc1 1857556148 HNCFQFIIZKNLIA-PJNNMMJDSA-N 389.318 5.165 30 1 GKEF C#C[C@H](C=CCCCCCCCCCCC=C[C@H](C#C)OC(C)=O)OC(C)=O 2356370967 VEKIJJQSZPGNBV-PSWAGMNNSA-N 386.532 5.130 30 1 GKEF N#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1 13489689 HBTXMEWTLQYGBO-JWQCQUIFSA-N 382.507 5.028 30 1 GKEF C=CC(C)(C)[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29413068 NAHDBDPHVAZITF-QHCPKHFHSA-N 375.512 6.615 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C=C/C1=CC(=O)O[C@H]1O 40393110 JFXRRRSBGSPRCO-CTTDZDSPSA-N 384.560 5.870 30 1 GKEF CCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1 49781157 AHLYOAJRULXPOV-UHFFFAOYSA-N 399.623 6.129 30 1 GKEF CC(C)[C@H]1C=C[C@]2(C)Oc3c(C(=O)/C=C/c4ccccc4)c(O)cc(O)c3[C@H]2C1 96888406 XJODSYDWNGXKRJ-BBIKBLSYSA-N 390.479 5.461 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 103523068 NXALZNLDWMQSFK-ORMOWBNMSA-N 394.298 5.611 30 1 GKEF O=C1O/C(=C\c2cccc3ccccc23)C(=O)[C@H]1c1ccc(C(F)(F)F)cc1 169701146 WFCYJZVSLSQHCL-XLXASQRYSA-N 382.337 5.109 30 1 GKEF Cc1ccccc1[C@@H](O)c1cccc([C@@H](C#N)C(=N)Sc2ccc(N)cc2)c1 169718031 WZSROIIQAKDXHT-YADHBBJMSA-N 387.508 5.036 30 1 GKEF C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 238740033 VFOMURHNTSIHPS-WPSZSDGUSA-N 380.484 5.150 30 1 GKEF CCCCc1cc(C#Cc2cc(Cl)ccc2OC)sc1Br 587918713 GFLGIDGGTMVHTQ-UHFFFAOYSA-N 383.738 5.915 30 1 GKEF C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356482972 CRXJXSWSYYZWJX-UCVMGTLGSA-N 394.643 7.539 30 1 GKEF N#Cc1c(Nc2nc3ccccc3s2)c2ccccc2n2c1nc1ccccc12 13219062 DXDHUGSNNBJGAM-UHFFFAOYSA-N 391.459 5.866 30 1 GKEF CCCCCCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O 85800752 ZAWZPQOLCZXQLU-NRFANRHFSA-N 392.536 5.365 30 1 GKEF biogenic CCCCCCCCCN1C(=O)C[C@H](C2c3ccccc3-c3ccccc32)C1=O 103278052 BCZDUSIDURTAJL-HSZRJFAPSA-N 389.539 5.925 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(=C)C)O[C@@H]1C3 238757669 QZYRPCXYTKJUNJ-MEKIYTOJSA-N 380.484 5.074 30 1 GKEF C=CCc1cccc2nc([C@@H](Cc3cccc(Br)c3)CC(C)C)[nH]c12 586982349 KEWHUECUUZAZIP-GOSISDBHSA-N 397.360 6.426 30 1 GKEF N#Cc1cc(Br)c2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2c1 587249705 DVXYWWHLQMQTGX-UHFFFAOYSA-N 389.256 5.113 30 1 GKEF CCO/C=C(\C(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364102 WSXAXRWIMMIDOK-XSFVSMFZSA-N 387.435 5.623 30 1 GKEF CC(C)(C)[C@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587891089 MZQNCDCTJKTWCY-KRWDZBQOSA-N 378.343 5.428 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1OC[C@@H]1CCCCO1 587901135 WMZUSLMDIDHRTN-IBGZPJMESA-N 391.294 5.350 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(COc2ccccc2C=O)c1 587904168 DHSUIMNJQUYLRE-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF Clc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1 1772654573 WFLJBHIMLGVBCP-AGFWYPDZSA-N 384.870 5.813 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356797490 NZHOXFFHBVVFNU-GFGQNSGESA-N 398.631 6.200 30 1 GKEF CC1=C(CCC(C)C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 2356798026 OTXVCICHLJESRP-AHUTXLFCSA-N 396.615 6.709 30 1 GKEF CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NCC 38152003 VVTTUEFKGWMXBQ-RUZDIDTESA-N 375.641 7.273 30 1 GKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 43278886 OGBPBDMDXNFPCS-UZYVYHOESA-N 393.575 7.291 30 1 GKEF CCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 49761783 OHXRDBCKXJJRSR-UHFFFAOYSA-N 376.541 7.015 30 1 GKEF Cc1nc(C)c(C2=NN(c3ccc(C#N)cc3)[C@@H](c3ccc(F)cc3)C2)s1 58576457 FZNOPYJUXZVXAK-HXUWFJFHSA-N 376.460 5.126 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 135987335 OROKUKZIDYKSRX-OXYIHVQFSA-N 396.483 5.405 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](O)CC(=O)O1 141999013 QRTDJLSPJIJKPW-GOTSBHOMSA-N 382.629 7.095 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1-c1ccccc1 200838181 DGUJHYOLUJUQMA-UHFFFAOYSA-N 380.403 5.087 30 1 GKEF CC(C)=CCC[C@@]1(C(=O)O)[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@H]1CC[C@H]2C=O 238775498 HGOFRFROKBOJJV-AOFDPRQZSA-N 386.576 6.502 30 1 GKEF CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625130 ABLIMZSDGOODIL-UHFFFAOYSA-N 389.270 6.214 30 1 GKEF C=CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758581 QVCAHALTERSZDH-ZSEKCTLFSA-N 399.307 5.353 30 1 GKEF CC/C(=C\c1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Br)cc1 653912105 BMPMKPZXDLRRRE-WTHIONNESA-N 375.693 6.178 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4C(C)=CC[C@@H]23)O1 2356419774 CRAATVVZNRIIPX-HXVOOFQVSA-N 384.560 5.007 30 1 GKEF CC[S@@](=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 5393594 JJQVSRFQKXJIAL-MHZLTWQESA-N 392.549 5.148 30 1 GKEF CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@@H]2c2ccc(F)cc2)S1 5757465 UFIZMYKTTQBBRM-NRFANRHFSA-N 390.483 5.463 30 1 GKEF CCOC(=O)CO/N=C/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 45347884 MTKDULIBAGRYKE-IUCYHFIASA-N 395.628 6.937 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C\C=C/Cc1oc(=O)c(C)c(OC)c1C 83924275 RKUIRWPTEBJHSA-LWRKUYEQSA-N 376.496 5.670 30 1 GKEF in-vitro O=C(CCCCCC/C(=N/O)c1ncco1)Nc1cccc(-c2ccccc2)c1 102962559 OLUXROHNQRNJJI-QLYXXIJNSA-N 391.471 5.499 30 1 GKEF C[C@]12CCC[C@@H](/C1=N\O)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169322036 GTJUESKPUVZGKA-XKGHGYOYSA-N 389.326 6.016 30 1 GKEF C=CCc1cccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c12 587031763 LXWPCDHKBGGVOO-UHFFFAOYSA-N 395.528 5.313 30 1 GKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cnc3ccccc3c2[nH]1 587090377 TVBCZDMBFHQLAQ-UHFFFAOYSA-N 387.205 5.036 30 1 GKEF Cc1cc(F)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c1 587091853 QBBBTYHKFKUFBC-UHFFFAOYSA-N 393.262 5.032 30 1 GKEF CCCCc1cc(Br)c(N)c(C#Cc2cc(Cl)ccc2OC)c1 587901180 ZOSXUSWVAFRQNB-UHFFFAOYSA-N 392.724 5.436 30 1 GKEF C=C[C@]1(c2ccc(CCCCCC)cc2)c2cc(OC)ccc2CCN1C(C)C 962085640 AHULQTMOKBHXLG-MHZLTWQESA-N 391.599 6.514 30 1 GKEF Cc1[nH]c2ccccc2c1[C@@]1(CC#N)NCCc2cc(-c3ccccc3)ccc21 962668748 XVBYRCRHXUBGRR-SANMLTNESA-N 377.491 5.446 30 1 GKEF CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O 14637345 RJZJSZWLTLYSAY-UXBLZVDNSA-N 390.479 5.687 30 1 GKEF N#Cc1ccccc1CNc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1 28562926 VIBJLVSRNLWMPR-UHFFFAOYSA-N 385.250 5.975 30 1 GKEF C[C@@H]1CC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1 84653547 DLDIORZBRCNZFX-BPLQLKKBSA-N 397.285 5.003 30 1 GKEF Clc1ccc(Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1 103293237 JOKIPZMKVOKKTO-LPYMAVHISA-N 379.872 6.188 30 1 GKEF COc1ccc2c3c([nH]c2c1C/C=C(/C)CCC=C(C)C)C(=O)C=C(C)C3=O 214630414 UKQCBJIWHJPTSS-DHDCSXOGSA-N 377.484 5.737 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1F 299854708 AKWWOIHQXMRLAY-HSZRJFAPSA-N 390.410 5.172 30 1 GKEF N#CC[C@]1(c2ccc(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587510207 XKCNSYXKSPMYFU-OAQYLSRUSA-N 386.278 5.647 30 1 GKEF CC(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F 587625583 FPAVAOKUQXHOCA-UHFFFAOYSA-N 391.233 6.074 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/N=C(SC)SC2=O)cc1 587920439 HRYQZHBIFMZWTC-GZTJUZNOSA-N 399.924 5.082 30 1 GKEF CCCCCCCCC[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cccc(F)c21 962917340 FYPBQRWLIXKJHZ-GBXCKJPGSA-N 398.522 5.204 30 1 GKEF CC(C)c1nc(C(=O)N[C@@H](C)c2ccccc2)c(-c2ccc(C#N)cc2)s1 1857534906 FKFVWZDTUIPNNZ-HNNXBMFYSA-N 375.497 5.296 30 1 GKEF Cc1cccc2cc(/C=N/NC(=S)NC3CCCCCCC3)c(Cl)nc12 72109992 BDCNZXSAUMJQPA-LPYMAVHISA-N 388.968 5.108 30 1 GKEF CCCCCCCC[C@H](CCCCC)CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1 85510498 MEPYMUNDWAEUSB-ICWQGCNBSA-N 389.604 6.949 30 1 GKEF biogenic,in-vitro O/N=C1/CCCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21 100061196 HAIZQQJAQGXPNW-HFTWOUSFSA-N 380.451 5.320 30 1 GKEF COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)cc2)cc1OC 103267861 BCQQVYDJDOWSST-YOYBCKCWSA-N 378.468 5.345 30 1 GKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Cl)/C1=C(\O)OC(C)C 103522768 LPUGMKSYAKPIHN-AZZGVMCLSA-N 387.907 5.736 30 1 GKEF N#Cc1ccc2c(C(=O)c3sc4cc5c(cc4c3Cl)OCO5)coc2c1 587279873 ROMNFEKRJROMAI-UHFFFAOYSA-N 381.796 5.132 30 1 GKEF Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 587633871 MIQBKWFAWRALLY-UHFFFAOYSA-N 395.384 5.855 30 1 GKEF O=C(c1ccc(C(F)(F)F)cc1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587634105 SGULMEGUDQZAQQ-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1OC[C@H]1CCCCO1 587901139 WMZUSLMDIDHRTN-LJQANCHMSA-N 391.294 5.350 30 1 GKEF CCCCCCCCCCC[C@]1(CCCC)NCCc2c(C(=O)O)cccc21 963121668 KSSAATLTJNRGJH-VWLOTQADSA-N 387.608 6.837 30 1 GKEF CCCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1857545307 MKWUSACFWOLBRC-ULBZPVTCSA-N 387.523 5.239 30 1 GKEF C=CCc1cc(CN2CCC[C@H](C)C2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857762851 RNYKKELVWCALKJ-SFHVURJKSA-N 377.528 5.454 30 1 GKEF COc1ccc([C@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857768646 CNCDXPXCNFNKDQ-FCHUYYIVSA-N 387.870 5.249 30 1 GKEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1OC(C)=O 1911571605 YLVNHILSANQFND-WQSOCCDOSA-N 388.548 5.059 30 1 GKEF C[C@@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1cccc(C#N)c1 2356357105 OUVNBJWJTRLTKP-RTWAWAEBSA-N 383.532 5.704 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OCC(C)C)[C@@]2(C)[C@H]1C 2356434461 SRCJXKXKNAJRTJ-JGGZDQSWSA-N 388.504 5.038 30 1 GKEF CC(C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 2356587458 LNXZHBIVLDLUIO-CGDZLOTLSA-N 384.604 5.906 30 1 GKEF N#Cc1ccc(C(=O)N2CC[C@H]3C[C@H]2c2cc(-c4ccc(F)cc4)ccc23)cc1 102867568 XLYIAYMTZLJVFW-RDPSFJRHSA-N 382.438 5.439 30 3 GKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21 44018593 YKVKEAZDIIKMGP-INIZCTEOSA-N 385.935 6.997 30 1 GKEF CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2 66077743 RVNWJSHHOWQTNT-SYWQUHTRSA-N 391.515 5.182 30 1 GKEF CCCCCCCCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N 66103336 CIOGMKPOICVPSN-UHFFFAOYSA-N 390.015 7.487 30 1 GKEF COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2 100890150 OZUHPVAODZNQKI-RVWIWJKTSA-N 385.511 5.133 30 1 GKEF Cc1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccc(N)cc3)c2)cc1 169718003 UNLUCYDTGOJGJQ-FGZHOGPDSA-N 387.508 5.036 30 1 GKEF COc1cccc(N2C(=O)CS/C2=N\c2csc(-c3ccccc3)c2)c1 299861399 LDQPPLBTOKBDAG-MRCUWXFGSA-N 380.494 5.191 30 1 GKEF C/C(=N\N=C1\S[C@@H](C)C(=O)N1c1ccccc1)c1ccc(Cl)c(Cl)c1 473153050 XPNRXUGPRGADDX-PADXOMHWSA-N 392.311 5.242 30 1 GKEF N#Cc1cc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2cc1C(F)(F)F 587073851 MLKYWVNNHUHGBL-UHFFFAOYSA-N 398.775 5.836 30 1 GKEF Cc1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625691 JEQZYZCCOIUAJD-UHFFFAOYSA-N 385.176 6.168 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OCc2ccccc2)cc1N 587901301 YWUUCIQQZFISQB-UHFFFAOYSA-N 377.871 5.218 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(-c2cccc(Br)c2)cc1)CCC=C(C)C 653731192 COUQAUPBKJONMG-VUNQTZOZSA-N 395.384 8.068 30 1 GKEF C=C[C@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 2356471529 YYTDIFAVQFQGAJ-AVRWGWEMSA-N 394.511 6.095 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](OC(=O)C=C(C)C)C[C@@]12C 2356582627 QNNSDMYNEREBIR-BLWYRRGNSA-N 388.592 5.990 30 1 GKEF O=[N+]([O-])c1ccc(N/N=C/C2=C(Sc3nc4ccccc4o3)CCCC2)cc1 5446451 AETNYAKHMBXEPL-FYJGNVAPSA-N 394.456 5.754 30 1 GKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C 84601949 SQWMKANURYLEAZ-BWMVHVDHSA-N 383.617 5.128 30 1 GKEF N#Cc1cccc(-c2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1 95572473 NEYKEIKLQXCGML-UHFFFAOYSA-N 399.881 5.332 30 1 GKEF CCCCCCCCOc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 98083004 RMDVAYOVBLTWRV-OAQYLSRUSA-N 387.470 6.222 30 1 GKEF COc1cccc2c1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 101202449 VFFABDCFXIHASA-QFIPXVFZSA-N 396.483 5.016 30 1 GKEF CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1cccc(Br)c1 104703904 NNHSNEIQOAXXTI-GOSISDBHSA-N 394.268 5.181 30 1 GKEF CCOc1cc(/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1OC(F)F 587131399 ZWIARUGXCRBGIX-XQRVVYSFSA-N 389.789 5.258 30 1 GKEF CCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603698 QXOZVWLQCIGHJK-GGAORHGYSA-N 396.527 6.643 30 1 GKEF C=C(CC[C@@H](C)C(=C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356517195 ATVRFYAOTUYYMH-NOYCSSFESA-N 396.659 7.475 30 1 GKEF C=C(COC(=O)CCC)[C@H]1CC=C(C)Cc2cc(co2)CCC=C(CO)CC1 2356600430 LQHUFQYTARWUPY-QFIPXVFZSA-N 386.532 5.319 30 1 GKEF CCCCCCC=CCCCCCCCc1cc(O)cc(OC)c1OC(C)=O 2356643378 RFRIJKBITGVEQF-UHFFFAOYSA-N 390.564 6.736 30 1 GKEF C=C1C[C@@H]2OC[C@]3(C)CCC[C@](C)([C@@H]1CCC(C)=CC[C@H]1OC(=O)C=C1C)[C@@H]23 2356647076 AJPYFXPUFKKLLQ-OIDKLLQUSA-N 384.560 5.762 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3ccccc3OC)=CN2Cc2ccccc2)cc1 199716972 CMJNLWRZRMLDID-XMMPIXPASA-N 399.490 5.261 30 3 GKEF CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 31900217 SKSSZZCUVRWMLJ-NQJDIEMMSA-N 377.328 5.822 30 1 GKEF C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12 32296420 AJYIZQUARKFPEC-TZIWHRDSSA-N 389.381 5.347 30 1 GKEF biogenic,in-vitro COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)cc1 45358170 RGVBBBIEWNUVHY-AJZXEFJDSA-N 377.665 5.477 30 1 GKEF CCCCCCCCCCOc1ccc2c3ccnc(C)c3n(CC(C)C)c2c1 95597026 WZZVXNARIBWKNH-UHFFFAOYSA-N 394.603 7.673 30 1 GKEF N#Cc1c(F)c(C#N)c(Sc2ccccc2)c(Cl)c1Sc1ccccc1 96909228 ZHQQPNDYESZDGG-UHFFFAOYSA-N 396.899 6.525 30 1 GKEF CCCCCS[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 118930375 NNESTVWDHGPTME-VNJSKBGOSA-N 386.601 5.765 30 1 GKEF C=C(CC)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 118936897 AYBINZCECLKGHP-JGPHFHHXSA-N 396.659 7.741 30 1 GKEF endogenous,in-man C=CCC[C@@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587372894 RSNYJPUDVDTVGA-FQEVSTJZSA-N 386.289 5.167 30 1 GKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587510204 XKCNSYXKSPMYFU-NRFANRHFSA-N 386.278 5.647 30 1 GKEF C=C(C)COc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790669 HGEOBYAJXMDVDK-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF COC(=O)c1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587906499 IBPHVXCYOSTTKP-UHFFFAOYSA-N 376.839 5.202 30 1 GKEF COc1cc(F)c2c(c1)CC[C@@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188561 KFYLDBCTVHNVFT-AOYPEHQESA-N 398.481 5.147 30 1 GKEF CCCCCCCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1857545306 MKWUSACFWOLBRC-SNDHGLFQSA-N 387.523 5.239 30 1 GKEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 1857589776 QGQPYTHJRDGLHZ-UHFFFAOYSA-N 391.250 5.320 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)C(=O)OC 2356378320 FUYOKXFRKONETR-CJRSTVEYSA-N 398.672 7.300 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC=CC(=O)CCCC 2356417489 BVNVXEMVVHSCAF-UHFFFAOYSA-N 392.712 9.734 30 1 GKEF C=C1CCC=C2CCC3=C(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]3[C@H]1C2 2356458759 SGKKDNJZUZDHLL-UZLUZJFJSA-N 382.588 6.941 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@@H]1CC(=O)C=C(C)[C@@H]1O 2356618156 HOMSLHHQMMWTPW-VPUSJEBWSA-N 398.631 7.418 30 1 GKEF C=CC/N=C(/Nc1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccccc1 1853315 BUNOQYNPDYMWKI-UHFFFAOYSA-N 379.548 5.229 30 1 GKEF CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 13760599 CSXNWQRUNINKML-UHFFFAOYSA-N 384.500 5.959 30 1 GKEF CCCCCCCCc1c(C(=O)O)sc2c(Br)csc12 73162606 ROIRRXSSPDWUDS-UHFFFAOYSA-N 375.353 6.327 30 1 GKEF Oc1c(Cl)c(/N=C/c2ccccc2)c(O)n1-c1ccc(Cl)c(Cl)c1 169687470 RFBTUBVPAJIITF-ZVBGSRNCSA-N 381.646 5.599 30 1 GKEF C=C(C)[C@H](O)CC/C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 215290607 CYMJAMYRLIVQLM-UKDKCMRQSA-N 394.467 5.423 30 1 GKEF CCCCCCCO/N=C/c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1 299861162 KQIGKWBTIIIJHR-DNQXDJSBSA-N 383.488 5.082 30 1 GKEF C#CCC1(c2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)CCCCC1 586878067 ASIXFKCRJMJMPI-UHFFFAOYSA-N 388.467 5.367 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C(F)(F)F)cc1)CC2=O 587464628 UUSJQLKIFIEKJO-FQEVSTJZSA-N 389.373 5.138 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2N=[N+]=[N-])N1 587748442 XGZULWISIDXKGT-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF N#Cc1ccc(-c2csc(COc3ccc(OC(F)(F)F)cc3)n2)cc1 587921548 DGPOWDHOPJAXEY-UHFFFAOYSA-N 376.359 5.159 30 1 GKEF CCCCCCCCn1cc(CNC[C@@H]2CC[C@@H]3C[C@@H]3C2)c2ccc(OC)cc21 1857644165 KUHYXMVQKYITTH-VSKRKVRLSA-N 396.619 6.536 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCOCC[C@H]1NC[C@H](O)[C@@H]1O 1857754375 RFCQTLGWWAQJNL-WOANQVNOSA-N 397.644 5.124 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@@H]23 2356738171 BELUAFNGWQJOGC-HPDMDPCJSA-N 384.604 5.886 30 1 GKEF CCCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2c(C)cccc21 2356833899 JXEAAAWEBGBDIU-UHFFFAOYSA-N 381.584 6.284 30 1 GKEF C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)c(Cl)c1 6312659 UNXZUBMEFHDKJT-LSHDLFTRSA-N 380.275 6.092 30 1 GKEF COC(=O)c1ccc(/C=C2\Oc3cccc(OCC4CCCCC4)c3C2=O)cc1 49808636 WRXZDQVDLJAPCD-STZFKDTASA-N 392.451 5.049 30 1 GKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 104008008 WZZXBHFRNSCUFX-HBFAPYFHSA-N 399.556 5.354 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1 201174999 UYRIBRFIGLHCHE-UZYVYHOESA-N 388.592 7.430 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc(Cl)c(Cl)c(Cl)c3Cl)coc2c1 587278832 VKSVJQYIEHAAEI-UHFFFAOYSA-N 385.033 6.149 30 1 GKEF Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626090 PKCJMBMEPKYBFL-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF CC[C@]1(c2cc(F)ccc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208254 SDLFWRFAFYDRLW-LOSJGSFVSA-N 388.461 5.741 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCC[C@H](C)C(=O)O 2356424664 ZVXCYIINNQBNIE-DEOSSOPVSA-N 380.657 8.695 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc2ccccc12 17532721 KUXLSWPLRCFOIW-XDMDVORWSA-N 395.458 5.812 30 1 GKEF CCC[C@]1(c2cccc(OC(C)=O)c2)O[C@]1(CCC)c1cccc(OC(C)=O)c1 29224201 NZYXSJGGVFBLBA-DNQXCXABSA-N 396.483 5.258 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)CC(=O)NO 36222983 ULSVVBCFOYULMI-PSQVOQMNSA-N 377.525 5.338 30 1 GKEF CCCCCCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1 96915113 FRDKBAJSLMYOQG-FOCLMDBBSA-N 384.520 5.161 30 1 GKEF N#Cc1ccc([C@@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587503180 DHODIEVFOMURLU-AREMUKBSSA-N 397.449 5.485 30 1 GKEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630049 PHIZWVXQHRHAJA-UHFFFAOYSA-N 379.634 5.452 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c2cccnc12 587915310 VCEARCOUVXIMAK-UHFFFAOYSA-N 377.749 5.195 30 1 GKEF COC1(OC)C(O)=C(CC=C(C)C)C(=O)C(CC=C(C)CCC=C(C)C)=C1O 2356471738 XVPFGBZFHDBONY-UHFFFAOYSA-N 390.520 5.622 30 1 GKEF Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1 64480310 OLVJSGXIYISIQJ-UHFFFAOYSA-N 384.508 5.892 30 1 GKEF CN(/C(=N\O)c1ccnc(Oc2cccc3c2CCCC3)c1)C1CCCCC1 72183455 FWRVFQAYFLDAOE-BZZOAKBMSA-N 379.504 5.153 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)NCc3cccs3)cn2)cc(C(C)C)c1 72186243 HCTXHJRPVWWKCM-UHFFFAOYSA-N 381.501 5.293 30 1 GKEF O/N=C(\CSc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95577963 DAXJSKBHGDKHBM-OEAKJJBVSA-N 379.325 5.695 30 1 GKEF C[C@H](CSc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95579288 HHCWTNIDBCJMBZ-IPISDEMTSA-N 397.543 7.192 30 1 GKEF COC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H]1C(C)C 169300364 HFUDJUPGWFSSOJ-SUUJRWKSSA-N 380.488 5.216 30 1 GKEF CC1=CC(=O)[C@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@@]32C)c2cc(C)c(O)cc21 203552991 TWEJEJMDGWHMHK-KHYNBEDJSA-N 382.544 5.158 30 1 GKEF C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@]3(O)[C@H]2CCC[C@]3(C)COC(=O)/C(C)=C/C)C1 238735423 SZDJGQLYFTVVBX-LOABEXSDSA-N 388.592 5.826 30 1 GKEF C=CC[C@]12C(=O)C=C3OCO[C@@]3(CC=C(C)C)[C@H]1CC=C(C)[C@H]2CC=C(C)C 238745688 CFLMJAYCNVKZHG-WIVXBSKCSA-N 382.544 6.054 30 1 GKEF C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](CCc1ccccc1)CC1=CC(=O)CC[C@]13C 261181546 WFSMLUZTOHJLKX-BITMZSIFSA-N 390.567 5.946 30 1 GKEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 587187261 FKWSYQWYGKIAMR-VIFPVBQESA-N 394.194 5.638 30 1 GKEF CC(C)C1=CC[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2 653810045 QURCSFCXEGGZOP-VVQZZXLCSA-N 395.587 5.215 30 1 GKEF CCOC(=O)C[C@]1(CC(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188515 KAVZVRMULRDDQX-UKILVPOCSA-N 390.527 5.004 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCC[C@H](OC)C(=O)O 2356313094 SIYAMCWLUJHWLL-QHCPKHFHSA-N 382.629 7.684 30 1 GKEF C=C[C@@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 2356471533 YYTDIFAVQFQGAJ-CJAUYULYSA-N 394.511 6.095 30 1 GKEF CCCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1OC 2356594763 HQCYNCIUHBEAHB-UHFFFAOYSA-N 390.608 7.599 30 1 GKEF C=C1[C@H]2[C@H]3CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@H]3CC[C@@]2(C)CC[C@H]1C 2356681339 QMCCQMFQNJDAHG-LOUHEEOGSA-N 398.675 7.245 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 13783349 MECHNRXZTMCUDQ-NHNVMVDHSA-N 396.659 7.641 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27418359 AKYHDPWVBGDNHK-QLUPOWKESA-N 394.555 5.194 30 1 GKEF CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(/C(C)=N\OC)cc3Cl)ccnc21 28261080 XFOMXNHDAXGOKI-PSPOIUNZSA-N 398.938 6.046 30 1 GKEF C=C(CCCCCCCCCC)C(=O)Nc1c(OC)cc(OC)cc1OC 36349551 ZMQKVIPSFSWTQI-UHFFFAOYSA-N 377.525 5.738 30 1 GKEF C=CCn1c(/C=C/CCCCCCCCCCCC)cc(=O)c2ccccc21 71280614 ZAUIVHDQYIOTAG-OBGWFSINSA-N 379.588 7.512 30 1 GKEF C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 135775640 AHQSISRIGWKDQV-ZHHJOTBYSA-N 398.631 6.488 30 1 GKEF O=C(c1ccc(C(F)(F)F)cc1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587634119 SVJISYWGJVBBSJ-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1Oc1ccc(N)cc1Cl 587900577 OTBAFTQALKHFOR-UHFFFAOYSA-N 398.289 6.085 30 1 GKEF C=C1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](C[C@H](O)C3=CC(=O)OC3)[C@@]2(C)C1 2356307465 YEPDZWFRGFFSFL-CCAVSDAHSA-N 386.576 5.436 30 1 GKEF CCCCCC=CCC=CCCCCCC=CC(=O)C[C@@H](O)COC(C)=O 2356490149 YLWJMUPPJKELEC-HSZRJFAPSA-N 378.553 5.459 30 1 GKEF CCCCC=CCCCCCCCCCCCCC[C@]1(O)C[C@@H](O)C=CC1=O 2356600918 DGMCGCCDEKLQFP-ZCYQVOJMSA-N 392.624 6.425 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 2356621707 NKADAHGDGPLCME-VOIUYBSRSA-N 396.483 5.405 30 1 GKEF C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@H](C)C(C)C 13813112 MECHNRXZTMCUDQ-DFHMIKKOSA-N 396.659 7.641 30 1 GKEF CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C=O)C[C@@H]21 26577568 JBJSHVXHXLZBLS-MISYRCLQSA-N 386.576 6.510 30 1 GKEF CCCCCCCCNC(=O)Oc1cccc(OC(=O)CCCCCCC)c1 43490891 RNEJJSXYSXRWJZ-UHFFFAOYSA-N 391.552 6.401 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cc(C)ccc2o1 44358175 GAJZVBJYGWKXJW-KHPPLWFESA-N 383.576 7.966 30 1 GKEF C=C(c1ccccc1)[C@@]12CN(C)C[C@@H]1CC(CCCCCC)=C2c1ccccc1 71329461 RVIUUYICERBOIG-XCZPVHLTSA-N 385.595 7.076 30 1 GKEF C[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 103282877 KCMBZZIDKUGKLJ-IVGZKSBNSA-N 384.523 6.013 30 1 GKEF CCCCCCCC/C=C\CCCCCCC[C@@H](N=O)c1nc2ncccc2o1 169716935 ZFBQQSQLUNSLBA-VFCOFNOGSA-N 399.579 8.068 30 1 GKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)C[C@H](CO)OC1=O 299852225 PBPDCGBXCVRUIK-GOSISDBHSA-N 382.541 5.157 30 1 GKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587189481 CFSKDPNTWOBNSP-CQSZACIVSA-N 396.475 5.851 30 1 GKEF CCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819003 KKAQNOAIVFNVLF-KQMDXMCYSA-N 382.361 6.470 30 1 GKEF CC/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccc(Br)c1 653740774 YSAGGCAUDWZPBE-LTGZKZEYSA-N 386.318 5.799 30 1 GKEF C#CCn1c(C)c([C@H]2c3ccsc3CCN2Cc2cccnc2)c2ccccc21 962994558 DMHJKLQYAKULIK-RUZDIDTESA-N 397.547 5.187 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1cc(O)ccc12 963193216 LMSWTNOVEMVRQD-FTJBHMTQSA-N 380.491 5.095 30 1 GKEF Cc1cccc(CN2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1 1772639126 IOHRSORAVBEFSF-ZZZAPRPPSA-N 379.503 5.547 30 1 GKEF O=C(O)[C@H]1CCCN(CCCC#Cc2cccc(/N=N/c3ccccc3)c2)C1 1857632610 BVNYRUFTEDYTMK-VQERKYHCSA-N 375.472 5.030 30 1 GKEF N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=O 28340772 IKKJLENHPLSTAM-UHFFFAOYSA-N 396.877 5.756 30 1 GKEF CCCCCCCCCCCCC[C@@H](O)[C@H]1OC(=O)c2c(OC)cccc21 64633890 KWJGTXODZOSCRX-KNQAVFIVSA-N 376.537 5.969 30 1 GKEF C=CCOC(=O)N1CC[C@@H]2C[C@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12 72137784 OOIBKSKXZOAFFJ-BEFAXECRSA-N 387.401 5.929 30 1 GKEF C=C1CC[C@H](OC)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 73200483 URIJSEIPUOYEFF-YELRADRNSA-N 398.675 8.273 30 1 GKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC[C+]3C=C(C(C)C)C=N3)c2)[o+]1 85624461 UCDLDFAIBBPFGE-UHFFFAOYSA-O 394.535 6.081 30 1 GKEF biogenic,in-vitro COc1cccc2c1CN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2 100807490 XBBDUHCKEUBCPR-MXVIHJGJSA-N 385.511 5.133 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)[nH]c2c1 587075515 FYGZAXKOFHMGCW-UHFFFAOYSA-N 381.222 5.176 30 1 GKEF CCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521756 GAGGKUICEXERPU-SANMLTNESA-N 376.540 6.787 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2nc(Cl)[nH]c2cc1Br 587907207 GKNYSXVEOZKLKN-UHFFFAOYSA-N 396.071 5.041 30 1 GKEF C=CCCCCCCCCCOC[C@@H]1CCCN1[S@@](=O)c1ccc(C)cc1 1857643684 WARQLLMXYHJJGC-CUNXSJBXSA-N 391.621 5.805 30 1 GKEF CC1(C)C=Cc2cc(C=CC(=O)c3ccc4c(c3O)C=CC(C)(C)O4)ccc2O1 2356379333 QGPHHWRNFMTVGA-UHFFFAOYSA-N 388.463 5.657 30 1 GKEF CC(C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356573565 SHSAFIPNUWHJMB-LWVVXXTNSA-N 384.604 6.386 30 1 GKEF C[C@H]1CCc2c(sc3ncnc(N/N=C/c4ccc(Cl)c(Cl)c4)c23)C1 6481316 XJECBOIWACNDEV-VVYWKVEESA-N 391.327 5.569 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C 16052522 IUBZDMWVMKIBIS-OAQYLSRUSA-O 399.640 5.133 30 1 GKEF in-vitro CCCCCCCC/C=C\CCCCCCC/C(=N/O)c1nc2ncccc2o1 34803351 AYMPHNJKYUKKTB-DFZNWRNDSA-N 399.579 7.439 30 1 GKEF CCCCCCCCCCCCCCCCCCC(=O)c1ccc(CO)[nH]1 43397009 GCWAVDDCXBMOMT-UHFFFAOYSA-N 377.613 7.341 30 1 GKEF biogenic O=C(Nc1ccc(F)c(F)c1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574871 IFXKCTZSNCAXEZ-UHFFFAOYSA-N 397.265 5.257 30 1 GKEF biogenic CN(C)[C@@H]1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21 72107649 SWCDFJVHIVCGDZ-HXUWFJFHSA-N 394.971 5.352 30 1 GKEF C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC(C)(C)C1 72181823 LISPIPOFLNQHPX-KBPBESRZSA-N 389.446 5.092 30 1 GKEF O=C1/C(=C(O)/C=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1 101120972 COUXCMXQVFJWNH-LAJWUWDBSA-N 385.290 6.655 30 1 GKEF N#Cc1cc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2cc1C#N 587957790 UXYWWWIXKSJJCE-UHFFFAOYSA-N 380.492 5.224 30 1 GKEF CCCCCCCNC(=O)Nc1ccc(-c2nonc2-c2ccc(C)cc2)cc1 1772647293 WFDQKELSDFEQBI-UHFFFAOYSA-N 392.503 5.804 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc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c1c(C(C)C)cccc1C(C)C 36349737 VXWVPOUQRCUBHK-GOSISDBHSA-N 390.568 6.941 30 1 GKEF CCCCCCCCCCCCOc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 43260063 JQDOYFUDULTDKE-UHFFFAOYSA-N 375.465 6.001 30 1 GKEF C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccccc2)c1 96914441 GYTXSVWYIJKLEE-GOSISDBHSA-N 381.455 5.167 30 1 GKEF Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1 101469262 RYQXNVNRWDONGY-AWQFTUOYSA-N 377.669 5.217 30 1 GKEF aggregator Cc1nn(-c2ccccc2)c(S)c1/C=N/c1nc(-c2ccccc2)cs1 104097479 UVHFJDWSAZDGDB-CIAFOILYSA-N 376.510 5.344 30 1 GKEF CC(C)CCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370037 LNQKGBWWMQAGMB-DBNLPEIZSA-N 399.575 5.298 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1Oc1ccccc1 200847081 VFNKBFOREHIFSF-UHFFFAOYSA-N 396.402 5.212 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 238778730 LSEQAQUGTOSOEB-DYYZXQNHSA-N 392.580 6.129 30 1 GKEF C=CCc1cccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586961333 UZOMXNBGFPYIDR-MUUNZHRXSA-N 386.520 5.330 30 1 GKEF CCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818999 KKAQNOAIVFNVLF-CGXXKNBTSA-N 382.361 6.470 30 1 GKEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C 1857640555 SDEPBNJFMCHODM-PTXMJURASA-N 394.596 6.517 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)c1nc2ncccc2o1 2356541748 YMLAXVVBJJHSKD-UHFFFAOYSA-N 384.564 7.443 30 1 GKEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C#N)c3)cc1OC2(C)C 40891707 FJPRUUVKOOCALO-NHCUHLMSSA-N 387.523 6.201 30 1 GKEF in-vivo CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@@H]32 40973470 DKTHWAQMRIGOKL-XJIAAGKMSA-N 388.636 6.210 30 1 GKEF C=C(C)C[C@]1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1 68249560 XPXQTBUMBSVDNW-VWLOTQADSA-N 391.486 5.660 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCC 100296559 VSDSMPLLDJUGIM-PFONDFGASA-N 392.712 9.734 30 1 GKEF CCOC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O 101981748 NMNWTAGFVBNABC-WOVMCDHWSA-N 394.898 5.984 30 1 GKEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OC 103267806 DSIFHYWGLLRGQX-INOXDZRUSA-N 383.285 5.482 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@@H](C)CC 136814085 NAGZGURRYTWJLN-RRPNLBNLSA-N 380.745 10.491 30 1 GKEF C=C1CC[C@@H](OC(=O)[C@H](C)CC)C(C)(C)[C@H]1COc1ccc2ccc(=O)oc2c1 238751558 LMGHQPYTFDSRQI-MFMILTCTSA-N 398.499 5.122 30 1 GKEF C#CCC1(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CCCCC1 586877752 NMLKWJUSQGFQAX-UHFFFAOYSA-N 385.227 5.569 30 1 GKEF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(C#N)cc(Br)c2[nH]1 587062989 YYKKYPFPJWENEC-CQSZACIVSA-N 390.668 5.381 30 1 GKEF COc1cc(O)cc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1 1857617607 QFUWWWIVHFSDDD-HSZRJFAPSA-N 387.460 5.267 30 1 GKEF CC1=CCC[C@]2(C)O[C@@H]2CC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C1 2356412368 OLYNJRZILAQDRM-LGVFNWMJSA-N 384.516 5.411 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CCC[C@@]32C)C1 2356509741 ZAFQHNQHCTVSLI-DGAAGCCJSA-N 388.592 5.824 30 1 GKEF CCCCCCCCCCCCCCCCNc1cccc(C(=O)OCC)c1 44182072 VGCWDPSEZSPOQV-UHFFFAOYSA-N 389.624 7.757 30 1 GKEF N#Cc1cccc(C(=O)Nc2ccc(-c3ccc(CN4CCCC4)cc3)cc2)c1 45226510 CZTHNAGKKWUWJI-UHFFFAOYSA-N 381.479 5.073 30 1 GKEF CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)OC 58506805 OQSVZQRWYNGQSC-UHFFFAOYSA-N 376.581 7.116 30 1 GKEF Cc1cccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1 73240970 SPXWYZPPOUNMNI-OAQYLSRUSA-N 399.881 5.062 30 1 GKEF C[N+]1(CCCC#N)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 84618451 VFJRFXQSJCPAOG-FISZKFSESA-N 398.574 5.578 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 85727193 UGOZEFNSEBBVGY-ULDNNVLMSA-N 392.627 7.603 30 1 GKEF biogenic CCCCCCCCCCCCCCOc1ccc(C(=O)CC(N)=O)cc1 169336600 FTCJUQHZRIWGHB-UHFFFAOYSA-N 375.553 5.825 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)[C@@H](C)CCC 169622408 OBBJXIPPRKTDNK-ZEQRLZLVSA-N 382.673 8.616 30 1 GKEF Fc1c(F)c(F)c(/C=C/c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c1F 587133726 AQDCQFYALJHYFK-SNAWJCMRSA-N 394.221 5.327 30 1 GKEF C[C@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587188790 VOXMXSDIUODDPF-SECBINFHSA-N 394.194 5.638 30 1 GKEF CCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521755 GAGGKUICEXERPU-AREMUKBSSA-N 376.540 6.787 30 1 GKEF CCOc1nc(-c2cc3ccccc3o2)cc(-c2cn(C)c3ccccc23)c1C#N 653704633 UBBXRZPVYAUZCZ-UHFFFAOYSA-N 393.446 5.924 30 1 GKEF N#Cc1ccc(N2CCCc3c(-c4ccncc4)cccc32)cc1C(F)(F)F 1857550279 PLEZLBZYODHNHD-UHFFFAOYSA-N 379.385 5.723 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356628416 SCDYIGOIIPVCJC-FNELEULASA-N 382.632 7.229 30 1 GKEF CC1=C([C@@H](CCCCCC(=O)O)c2ccccc2)C(=O)c2ccccc2C1=O 26280255 PLTMHZQVZGCFGL-SFHVURJKSA-N 376.452 5.201 30 1 GKEF CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O 70454805 YQDOWDWMMZKLQR-FPLPWBNLSA-N 376.537 6.128 30 1 GKEF biogenic,in-vitro CC1CCC(N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)CC1 72103902 ZUGQEENEAFAHTD-UHFFFAOYSA-N 375.472 5.331 30 1 GKEF O=C1/C(=C/c2ccc(O)cc2)Cc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1 101007238 BWUKOIWTMXDWRE-KAVVDJPUSA-N 383.403 5.050 30 1 GKEF CCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC 137662013 BTRAXSNMQOEDFV-KEIUHOJNSA-N 392.668 8.704 30 1 GKEF N#CC(C#N)/C(=N/c1ccc(F)cc1)SCc1cccc(Br)c1 169691083 GMDIRJJGULLAAP-XLNRJJMWSA-N 388.265 5.215 30 1 GKEF O=C(NO)[C@H](c1ccccc1)c1c(-c2cccc3ccccc23)[nH]c2ccccc12 299859427 HWTZEFZZYJYWAH-HSZRJFAPSA-N 392.458 5.625 30 1 GKEF COc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Cl)c1OCC(C)C 587044692 OUIPKBXYFQKSJX-UHFFFAOYSA-N 390.270 5.452 30 1 GKEF COc1ccc([C@H](C#N)[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587507543 QZGGBHSSVYEFFJ-CVDCTZTESA-N 395.886 5.259 30 1 GKEF COc1ccc(/C=C2\CCC/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772603820 VEXITGASXJZMLL-ODPUSEOTSA-N 382.891 5.284 30 1 GKEF CN1CCC2=C(N=C3CCCN3c3cccc(Cl)c3)c3ccccc3N[C]21 2356844078 YKOVZLPDPYJRGD-UHFFFAOYSA-N 377.899 5.000 30 1 GKEF COc1ccccc1/C=C/c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C 45259482 DQGXZJOMYLWAKM-BQYQJAHWSA-N 380.451 5.666 30 1 GKEF O/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2 101673088 HOPUHASKQSBUHB-BOHJDGTQSA-N 391.902 5.240 30 1 GKEF CCC/N=c1\c(N/C(O)=N/c2ccc(C)c(Cl)c2)c(O)oc2ccccc12 103706688 IVBOTLXMKUDHPX-XLNRJJMWSA-N 385.851 5.069 30 1 GKEF O=C(/C=C/c1nccc2c1[nH]c1ccccc12)c1ccc(Br)cc1 169353503 ZZBUMBOJJVYYPM-MDZDMXLPSA-N 377.241 5.375 30 1 GKEF CCCCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@](C)(O)CCCCCC 198939955 UEVLGJCCNYNBIU-OLFBTZAWSA-N 394.449 7.016 30 1 GKEF CCn1c2ccccc2c2cc(C=NN=c3cc(C)[nH]c4ccccc34)ccc21 253677523 ABTPQIPBAGTLCD-UHFFFAOYSA-N 378.479 5.539 30 1 GKEF C#CCC1(c2nc3cc(OC(C)C)c(Br)cc3[nH]2)CCCCC1 586877646 ISDAUOFCQOOKQH-UHFFFAOYSA-N 375.310 5.338 30 1 GKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503851 IYBAZDGHBRBELL-BVAGGSTKSA-N 385.507 5.767 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3ccccc3I)[nH]c12 587624118 DFASXVTULFUJOF-UHFFFAOYSA-N 392.627 5.273 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587641638 NXUUGTPUUOHUEO-ZETCQYMHSA-N 387.270 6.081 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccnc2[nH]1 587964510 AIQQZDIHFZBSHA-YONGWMJJSA-N 393.575 5.895 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1 1772642283 GBEIPTCMHPLAQL-UHFFFAOYSA-N 387.446 5.655 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C=C(C)C(=O)O 2356449985 FHYFYGGFILKFMB-XZOQPEGZSA-N 380.657 8.551 30 1 GKEF C=C(C)/C=C/c1c2c(c3oc(-c4ccccc4)cc(=O)c3c1O)C=CC(C)(C)O2 15219482 JJVHZBYZKZAVDJ-ZHACJKMWSA-N 386.447 5.939 30 1 GKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C)OC 38143142 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5.056 30 1 GKEF Cc1sc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587899265 ZLUIGPHACQKOCN-UHFFFAOYSA-N 388.319 5.227 30 1 GKEF C[C@@]12CC[C@H]3[C@@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857559828 UZQLPUCVJYDRKC-MESUCIAJSA-N 388.551 5.866 30 1 GKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccc(Cl)cc1 13558023 STLGRFHAKOMLLN-IBGZPJMESA-N 399.855 5.057 30 1 GKEF O=[N+]([O-])c1c(C(F)(F)F)n[nH]c1-c1ccc(C(F)(F)F)cc1C(F)(F)F 38152038 ARFDJSCHMDHMGC-UHFFFAOYSA-N 393.165 5.041 30 1 GKEF CC(/C=C/c1ccc(Cl)cc1)=N\O[C@@H](C)C(=O)Nc1ccc(Cl)cc1 49088484 QEYRDLKSLWYXJN-MAQAZQCISA-N 377.271 5.426 30 1 GKEF CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 53313976 WFMDVMYSLQQDKH-UHFFFAOYSA-N 398.679 8.171 30 1 GKEF biogenic FC(F)(F)c1ccc([C@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1 66114009 RIISFISZNKVXOC-PSZNXZDTSA-N 382.813 5.009 30 1 GKEF Cc1cccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc12 73224763 YBMZKYUZXBIAHJ-AATRIKPKSA-N 392.705 5.917 30 1 GKEF CCC1=C(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2/C1=C\c1ccsc1 87722281 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387.608 7.362 30 1 GKEF Cc1ccc(C)c(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)c1 36185214 PQJMNUCVAPJGFQ-UHFFFAOYSA-N 399.925 6.403 30 1 GKEF CCC1=C(O)c2c(oc(-c3cccc4ccccc34)cc2=O)C(CC)(CC)C1=O 40973714 LXLFTBVDVKWHQM-UHFFFAOYSA-N 388.463 5.780 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 58537954 NRZOLJOHWDCBKY-QBVSUAIGSA-N 389.326 6.016 30 1 GKEF C[C@@]12CC[C@@H]3[C@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 58538441 UZQLPUCVJYDRKC-ZNZBEBECSA-N 388.551 5.866 30 1 GKEF C#CCOc1ccc(C(C)(C)C)cc1[C@@]1(c2ccccc2)C(=O)Nc2ccccc21 96937496 SPKXOTJHBFYAHI-MHZLTWQESA-N 395.502 5.283 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2 102009103 WVOSDBCAQYNSOM-PMACEKPBSA-N 389.326 5.712 30 1 GKEF COc1ccc2cc(/N=C/c3nc(-c4cccc5ccccc45)oc3O)cnc2c1 103537808 RXWIDTOZCGAELU-AFUMVMLFSA-N 395.418 5.508 30 1 GKEF CCCCCCCC/C=C\C=C/CCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 238759312 DJAMNFKMIMRSJC-PBRLVJMMSA-N 390.564 5.905 30 1 GKEF 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13828805 RZEFSPAEMIVYCK-RCOFHEEZSA-N 399.578 6.861 30 1 GKEF Cc1ccccc1-c1nnc(/N=C/Nc2nnc(-c3ccccc3C)s2)s1 26028403 OYYWRAXLQKFMEA-UHFFFAOYSA-N 392.513 5.112 30 1 GKEF COC(=O)c1ccc(/C=C/C(=O)c2c(O)cccc2OCC2CCCCC2)cc1 28642618 KTOBBEJCKGXXAX-NTCAYCPXSA-N 394.467 5.034 30 1 GKEF O=C1c2ccccc2N[C@@H](c2ccccc2)N1/N=C/c1cccc2cccc(O)c12 49799681 FEGGRIGYDRRYFH-NHVVDLMHSA-N 393.446 5.146 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2cccnc2o1 72107702 ZWVJENCSDSZVOS-KTKRTIGZSA-N 384.564 7.443 30 1 GKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2cccc(C)c2)C(=O)c2ccccc2C1=O 474609936 XNNZXALDRUZMCU-VRGWLGSASA-N 398.546 6.996 30 1 GKEF COc1cccc(-c2cc(F)cc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)c1 587160476 TVIMAMYLQFZTCE-UHFFFAOYSA-N 377.806 5.570 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N(C)Cc1ccccc1 587901605 KIDRWXACWZVKCH-UHFFFAOYSA-N 389.882 5.021 30 1 GKEF CCCCCCCC=CCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 2356456856 SMXAONABCBQQAW-QFIPXVFZSA-N 392.580 6.129 30 1 GKEF COC(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356642706 RRYFVLJZIKHVMF-RYVXGLMXSA-N 382.544 5.276 30 1 GKEF CCCC[C@H](C)CCCCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356800155 PSSRGSRKKOYZPL-OALUTQOASA-N 379.585 5.955 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2ccc(Cl)cc2)=C(C)C1=O 95541867 HEPTWTBKLDTCTH-GOSISDBHSA-N 388.891 5.263 30 1 GKEF CCCCCCCCCC/C=C/C=C/C(=O)/C=C(\O)C(=O)/C(O)=C/C(=O)CC 103548810 VSUGZDDLYRRKMV-WZZJPNINSA-N 390.520 5.631 30 1 GKEF biogenic,in-vitro C[C@@]1(c2cccc(-c3cccc(C#N)c3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503038 HCJHRXSSBBAPCS-MHZLTWQESA-N 393.486 5.985 30 1 GKEF C=CCC(C)(C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587954416 SYRVBKJDQIIXHO-UHFFFAOYSA-N 387.405 5.688 30 1 GKEF C=C(C)C=Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](c1ccccc1)CC2=O 2356490070 VNAMEPIGUQHBIR-HXUWFJFHSA-N 388.463 5.872 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)O)COC(=O)C(C)C 2356606885 HUECDSPUQRRQQA-ROKPMTFOSA-N 390.564 5.776 30 1 GKEF c1ccc(/N=C(\N2CCCCC2)N(CCN2CCCCC2)c2ccccc2)cc1 17255434 QROILWHRZVWZOH-OCEACIFDSA-N 390.575 5.153 30 1 GKEF O=C(O)c1cc(N/N=C\c2ccc(OCc3ccccc3)cc2)ccc1Cl 36211864 RCPMJFORSRKMPF-QRVIBDJDSA-N 380.831 5.063 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2F)C(C)(C)CC[C@@H]1O 40848133 FPUWCVBFKIYGKR-HYSDIJCVSA-N 382.397 5.480 30 1 GKEF COc1ccc(O)c(-c2csc(N/N=C(/C)[C@@H]3CCc4ccccc43)n2)c1 95586005 WZONMVVQRVPJCF-YOBACFSGSA-N 379.485 5.042 30 1 GKEF CCCCCCCC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 253636121 ULWNKRZBEQGCRF-CVQNHDPKSA-N 384.648 7.885 30 1 GKEF C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1CCc1ccccc1 299826659 HLYSVKZGHQWXMO-LOSJGSFVSA-N 384.604 7.418 30 1 GKEF COc1cccc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c(Cl)c2)c1 587051968 HJLNFQMUOXKFQY-UHFFFAOYSA-N 395.249 5.479 30 1 GKEF Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587134025 IGMVZXNYJDGBGC-UHFFFAOYSA-N 382.210 5.251 30 1 GKEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587230440 JNYOQZGBLFUHGB-UHFFFAOYSA-N 393.372 5.127 30 1 GKEF Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(F)(F)F)o1 587509351 RUBMVHQDHQTPMS-HXUWFJFHSA-N 389.373 5.260 30 1 GKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1-c1ccccc1F 587629677 WZSAZONZEBUSFE-UHFFFAOYSA-N 381.813 6.046 30 1 GKEF CCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885200 XXFPXEHLLYGKTR-UHFFFAOYSA-N 388.338 5.437 30 1 GKEF CSc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896166 IETLFCMEQSOKMW-UHFFFAOYSA-N 398.742 5.079 30 1 GKEF CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1 1857549321 LPRUVVHJQCPWRD-UHFFFAOYSA-N 387.266 6.222 30 1 GKEF N#Cc1c(C(F)(F)F)cc(NCc2ccc(F)cc2)n2c1nc1ccccc12 1857591918 GXWXCDWKKCOMPI-UHFFFAOYSA-N 384.336 5.129 30 1 GKEF CC(C)=CCC[C@]1(C)CCc2c(O)ccc(C(=O)C=Cc3ccc(O)cc3)c2O1 2356520820 AJTWDECGQXIMQX-RUZDIDTESA-N 392.495 5.824 30 1 GKEF CCCCCCCC[C@@H](CCCCC)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356579977 MEPYMUNDWAEUSB-YADHBBJMSA-N 389.604 6.371 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1 72184015 ORKARMSFMLTPBN-PKOBYXMFSA-N 395.547 5.938 30 1 GKEF Fc1c(F)c(F)c(CO/N=C/c2ccccc2-c2ccccc2)c(F)c1F 72186333 NCKQDUDWUOEDHW-NSKAYECMSA-N 377.312 5.600 30 1 GKEF Ic1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 84653549 IONJPYUMFUUCGN-UHFFFAOYSA-N 397.285 5.147 30 1 GKEF CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 86040200 SOESCFNYWOSBQY-UHFFFAOYSA-N 380.657 8.357 30 1 GKEF endogenous,in-man CC(C)[C@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929480 OWYXOXZSAKVGHJ-HGWUAXKWSA-N 396.659 7.619 30 1 GKEF C=C1CCC(=O)C(C)(C)[C@@H]1CC/C(C)=C/COc1cc(=O)oc2cccc(C)c12 238755037 DCFJMCFQPBRNAQ-NRMGUKERSA-N 394.511 5.768 30 1 GKEF Cc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F 587110641 DYYXJKGQZWGJJY-UHFFFAOYSA-N 390.302 5.833 30 1 GKEF C=CCc1c(O)ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1O 587207265 PLTBWNCBYKKMSJ-UHFFFAOYSA-N 379.415 5.253 30 1 GKEF Cc1ccsc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379481 YHDJVIJHHZUBRU-KNQAVFIVSA-N 393.439 5.069 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C(F)(F)F 587913973 QYTIJQSFVBZGPX-UHFFFAOYSA-N 378.699 5.786 30 1 GKEF CCOC(=O)c1nc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cs1 587921178 WMGUWUDNTYCOGE-UHFFFAOYSA-N 397.883 5.049 30 1 GKEF N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 1857543026 VQFYNLDYSWTNFG-UHFFFAOYSA-N 395.491 5.001 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NNc1nc(-c3ccc(Cl)c(Cl)c3)cs1)C2 1857617930 QIMXNNVKXLHJIS-BETUJISGSA-N 381.332 5.141 30 1 GKEF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356376355 QWEIPUWVMOGBBC-DTHLHZJOSA-N 384.560 5.500 30 1 GKEF CC1=CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N1 2356527277 BFMJDTYVYKLZHE-CPKMAIDHSA-N 381.604 6.036 30 1 GKEF CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccccc1F)C2 64573367 VBLWQBJZISFHKV-UHFFFAOYSA-N 384.882 5.406 30 1 GKEF CCCCCCCCSC[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101616698 UWCTZFQYUZBQHO-SMTOYQMKSA-N 382.610 6.075 30 1 GKEF CCCCCC/C=C/CCCCCCCCCCCCCCCCCCC 136856114 DMNHSFVSMNJNLJ-FYWRMAATSA-N 378.729 10.555 30 1 GKEF CCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCC(=O)O 169341497 RLXONRYGFSAXHK-GOSISDBHSA-N 386.529 5.027 30 1 GKEF CCCCOc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587188601 UIXYKPZMLBPTQP-CYBMUJFWSA-N 398.304 5.798 30 1 GKEF CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@@]12Cc1ccc(C#N)cc1 28822392 MTEXZSBIZOFGHW-JOCHJYFZSA-N 397.305 5.256 30 1 GKEF COc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC 28822602 WNLPICMXFSRWRC-MNDPQUGUSA-N 380.604 5.330 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nnc1Cl 95602115 TZRVECCZEKANLX-UHFFFAOYSA-N 375.819 5.026 30 1 GKEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587044851 USMMJACBVCBNQH-UHFFFAOYSA-N 382.634 5.079 30 1 GKEF N#Cc1cccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110743 JGEVSXQZZVMXJD-UHFFFAOYSA-N 383.295 5.257 30 1 GKEF N#Cc1cc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2cc1C(F)(F)F 587164493 SICBZMOITJNTIT-UHFFFAOYSA-N 387.361 5.988 30 1 GKEF CCCCCCCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817435 BZWZBCIJURKWPK-QRWLVFNGSA-N 384.377 6.694 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C3CC3)c(C)c(C(=O)O)c2c1 587908662 FWYDOILFQWERRC-UHFFFAOYSA-N 391.854 5.181 30 1 GKEF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/OCCN3CCCC3)CC[C@@H]12 5542310 KCKWLWACXXSPEW-FRRRGAAISA-N 396.575 5.020 30 1 GKEF CCOC(=O)c1c(/C=N\Nc2ccccc2)nc2ccccc2c1-c1ccccc1 17215620 YYUDNZKYFWUNOB-ONUIUJJFSA-N 395.462 5.525 30 1 GKEF CC(C)=CC(=O)OC[C@]1(C)CCC[C@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 85967920 UZURPRBJKYMPJJ-LOSJGSFVSA-N 396.527 5.536 30 1 GKEF biogenic CCn1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(C#N)c2ccc(OC)cc21 96908677 MCOBSUSHINTBHT-UHFFFAOYSA-N 395.462 5.461 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C#N)c2ccc(Cl)cc2)N1 587701443 UKCDRQLVCMPYFB-LOTHZSBOSA-N 393.687 5.124 30 1 GKEF COC(=O)c1cccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1 587906923 ZHJBPSPNDHFUAB-UHFFFAOYSA-N 376.839 5.202 30 1 GKEF C(#C[C@@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21)c1ccccc1 962666194 LGCXVCRCBBHMAA-LJAQVGFWSA-N 385.510 5.795 30 1 GKEF CC=C(C)C(=O)c1c(OC)c2c(c3c([C@H](C)CC)cc(=O)oc13)OC(C)(C)C=C2 2356469609 UQIWHSWPERPXAD-CYBMUJFWSA-N 396.483 5.648 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO)OC(C)=O 2356709143 PWTCCMJTPHCGMS-JOCHJYFZSA-N 398.584 5.491 30 1 GKEF CCCCCCCCCCCCNC(=O)Oc1ccccc1-c1csnn1 42966286 INIHOCXWIPKOBV-UHFFFAOYSA-N 389.565 6.214 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C\c3ccccc3)[C@@H]2C1 85849606 JOOKCBDAPGWADA-YCYREDGUSA-N 380.484 5.027 30 1 GKEF Cc1cc([C@@H](/C=N/c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1 169727337 YFDGNBSGIOPFET-ZTBJCTOSSA-N 388.254 5.415 30 1 GKEF CC[C@H]1O[C@@H](OC2CC(C)(C)C(=C=CC(C)=O)C(C)(C)C2)[C@H](C)[C@@H](C)[C@@H]1C 238767808 SPMZYFXMWNQOPZ-RBAALXFJSA-N 376.581 5.932 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 238776368 VISQXTFQYOEHJN-CMRTURKBSA-N 383.576 5.383 30 1 GKEF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)CC1 586880608 NUVKZZZSRWTFIB-WKILWMFISA-N 384.487 5.179 30 1 GKEF Cc1ccccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340052 UBAQGUCBJNTAOG-LADGPHEKSA-N 387.410 5.008 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccccc1C#N)CC2=O 587468167 IQRRTICONVGOAB-RUZDIDTESA-N 383.447 5.125 30 1 GKEF C=CCOc1cc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587510231 XQTCMEHMSDGSIT-FQEVSTJZSA-N 398.886 5.499 30 1 GKEF CCCc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569482 LRTQTGXGSKBIOO-RCZVLFRGSA-N 399.446 5.115 30 1 GKEF CCCCCCC/C=C/C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587811486 GMAKDMWRKDMACU-YZJUFUPVSA-N 396.388 6.644 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1 587905720 FXMUJCQYEYTDCL-QPJJXVBHSA-N 388.850 5.617 30 1 GKEF C#CCN(c1cc2ccccc2cn1)c1nc(-c2ccc(N=[N+]=[N-])cc2)cs1 621430175 INDBIWNVPVDDTG-UHFFFAOYSA-N 382.452 6.071 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C 1857540147 AHAPWFLOPVUYPV-QFIPXVFZSA-N 396.612 6.743 30 1 GKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356639203 IBAFJAONJZIYIT-FGAXOLDCSA-N 398.675 7.555 30 1 GKEF CC(=CCCC1=CC(=O)OC1)CCC=C(C)CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C 2356715963 YFWMEDZWYWYPFS-BWKNWUBXSA-N 384.560 6.264 30 1 GKEF CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCC 59207301 MXYKTCVNLAEVMT-GRAPOSQESA-N 376.713 10.331 30 1 GKEF in-vitro Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2ccc3oc4ccccc4c3c2)n1 72180951 SZWSBPNFGMOGLM-LVWGJNHUSA-N 387.439 5.313 30 1 GKEF Cc1ccc2cccc(Oc3cc(/C(=N/O)N4[C@@H](C)CCC[C@@H]4C)ccn3)c2n1 72184367 HDINCMQQPPIDDJ-AFQQGMHASA-N 390.487 5.129 30 1 GKEF CCCCCCCCCCCC(=O)c1ncc(CCSCCCN(C)C)o1 73224723 OLOGXUKQTYMKAA-UHFFFAOYSA-N 396.641 6.006 30 1 GKEF O=C(CCCCc1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)F 96915436 LKXOHCLCGVELEN-UHFFFAOYSA-N 380.303 5.955 30 1 GKEF CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 98082703 YOCIRKCSLSISNM-UNOMPAQXSA-N 381.273 5.173 30 1 GKEF CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC 100167300 BNVVXPRRISYSOG-LUAWRHEFSA-N 394.684 8.928 30 1 GKEF CCCCCCCCCCCCCC/C=C/C/C=C/C/C=C\CCCC(=O)O 238784869 XQNWNUVNDFXTBX-CRRCMDQCSA-N 390.652 8.781 30 1 GKEF CCCCCCCC[C@@H](c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12 299826531 DKCSSFFNDYRIOZ-GOSISDBHSA-N 383.488 5.202 30 1 GKEF Cc1c(F)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587133018 NXXIQRRGSGZOCA-UHFFFAOYSA-N 380.238 5.854 30 1 GKEF C#CCCCO[C@H]1Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587366102 RNMFIIVQSCZWEZ-NRFANRHFSA-N 383.447 5.684 30 1 GKEF CCOC(=O)c1cc2cc(C(C)C)cc(C#Cc3cc(Cl)ccc3OC)c2[nH]1 587911768 QLTIJBMIXJPORM-UHFFFAOYSA-N 395.886 5.530 30 1 GKEF CCCCCCCC[C@H](CCC(C)C)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356293765 PKZFUXLJTDYWRT-YADHBBJMSA-N 389.604 6.227 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C)C(C)C 2356414824 RMTVWWDYVPCYCG-XTSDIOOCSA-N 386.664 7.245 30 1 GKEF COc1cc2ncc(C#N)c(CNc3ccc(Cl)cc3Cl)c2cc1OC 27902602 JHWIJHYZRJPQBK-UHFFFAOYSA-N 388.254 5.043 30 1 GKEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 40394712 CKQHQYJORUBIMM-RMIXPHLWSA-N 396.659 7.475 30 1 GKEF biogenic CCCCCCCCCC[C@@H](O)CCCCCNc1ccc(C(=O)O)cc1 43706466 OYRLNYCZMZJEEH-JOCHJYFZSA-N 377.569 6.249 30 1 GKEF O/N=C(\N[C@H]1CCc2ccccc21)c1cccnc1Oc1ccc2ccccc2c1 72102375 OGUMGPBECLIDTB-QHCPKHFHSA-N 395.462 5.440 30 1 GKEF CCCC/C(=N\c1ccccc1OC)C1=C(O)C[C@@H](c2ccccc2)CC1=O 95543801 FDOPIGXRPCRIOM-FCBDOIIFSA-N 377.484 5.917 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)CCCC1=O 167157302 VLEFDDNUTAZBNP-KTKRTIGZSA-N 376.581 6.531 30 1 GKEF C=C[C@@H](c1ccccc1)[C@@H]1C(=O)C[C@@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O 169714998 LBWLQGVPLIAHKC-MWXBQQNOSA-N 388.507 5.260 30 1 GKEF N#Cc1ccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1F 587143592 AGGFLOQPZZRHNQ-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF N#CC[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504780 GCSKUNSAWFAIFW-NRFANRHFSA-N 385.385 5.359 30 1 GKEF CCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603697 QXOZVWLQCIGHJK-FYYLOGMGSA-N 396.527 6.643 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)cccc1-c1cccc(C(=O)O)c1 587901869 XPWMPTCXDIERJS-UHFFFAOYSA-N 376.839 5.422 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(-c2c(F)cccc2C#N)c1 587915494 PJEKDWYLLMXNBA-UHFFFAOYSA-N 379.793 5.565 30 1 GKEF N#Cc1c(/N=C/c2c[nH]c3cccc([N+](=O)[O-])c23)sc2c1CCCCCC2 653859614 WDWHBCGHDIPUFN-FSJBWODESA-N 378.457 5.419 30 1 GKEF CCCCCCC[C@@]1(CC(C)C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962728210 CVJQDZXESKNSGJ-CTNGQTDRSA-N 383.498 5.934 30 1 GKEF CCCCCCC=CCCCCCCCCCC(=O)C1=C(O)[C@@H](O)CCC1=O 2356753192 DELLCCIWUUDBDI-QFIPXVFZSA-N 392.580 6.129 30 1 GKEF C=C[C@@]1(C)C[C@@](O)(/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 14823589 HCOOKCZGEUCPPN-PVDYKJAOSA-N 394.511 5.709 30 1 GKEF N#CCC[C@@H](Oc1cc(OCc2ccccc2)ccc1C(=O)O)c1ccccc1 207471205 VHKPWZAMTGZDHP-JOCHJYFZSA-N 387.435 5.388 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\Nc1ccccc1 211167264 HDLUVBIOGNRJIK-AGGJBQQMSA-N 378.560 5.778 30 1 GKEF Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587377996 TVANHGPKHARUJM-IRLDBZIGSA-N 393.439 5.069 30 1 GKEF O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1cn(Cc2ccccc2)c2ccccc12 1772650999 NPPFWUNVFGMUAU-UNZYHPAISA-N 397.905 6.639 30 1 GKEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(C)=CC[C@@H]23)O1)CO 2356325519 PHQVUIFBPMYMSK-WECODRFQSA-N 384.560 5.007 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356454879 AJWONNNXQUONDT-GUFQPGLZSA-N 380.616 7.149 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COC(=O)C=Cc1ccc(O)cc1O 2356556866 RELRHSKZDYDZFS-ZILOHOTNSA-N 384.516 5.453 30 1 GKEF CC=C1C(=O)C[C@@]2(C)[C@]3(C)CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@@]12C 2356648411 ZJCQKCYHGHOOCN-JSKZILADSA-N 397.647 6.255 30 1 GKEF C=CCC[C@]1(CCC)C(=O)/C(=C(\O)c2ccccc2)C(=O)C(CCC)=C1OC 198015114 PMGBKMUUJZICDI-BOAGOGTPSA-N 382.500 5.561 30 3 GKEF C[C@H](NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 13676844 USDKSBHPFQRCGR-CICSQNLLSA-N 394.474 5.787 30 1 GKEF in-vivo C/C(=C\COc1cc(=O)oc2ccccc12)CC/C=C(\C)CC[C@@H]1OC1(C)C 28093511 IJFGEDIPJKGPGM-YLEKCXPDSA-N 382.500 5.802 30 1 GKEF CCCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 36351390 GMYJPCHIGABYSB-UHFFFAOYSA-N 385.567 7.140 30 1 GKEF O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CCCc2ccccc21 72183137 DXQSTZXKJCOOKS-RFBIWTDZSA-N 395.462 5.616 30 1 GKEF Oc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2 96915055 WQSSUCLMPGSAMC-YDZHTSKRSA-N 390.533 6.360 30 1 GKEF S=C(N/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1)NC1CCCCC1 96922604 HVZUBGVXOPXATB-HYARGMPZSA-N 387.936 5.263 30 1 GKEF CCc1ccccc1/N=C(\S)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)cc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c2ccccc2)N[C@H](c2ccccc2)[C@H]1C)c1ccccc1 299847745 PTEMWXZBKWKZKV-DTMCWBCKSA-N 381.523 5.964 30 1 GKEF N#C[C@@H](c1ccccc1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505192 LMSLWVYMQZYDRP-RPLLCQBOSA-N 393.486 5.733 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(-c2cccc(C(=O)O)c2)ccc1OC 587900354 NCBRDIXYZZGITE-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@]2(CCc1ccoc1)COc1ccccc1 2356329269 AIHQYRULZBCXIG-KTEAYJLESA-N 378.512 5.859 30 1 GKEF CCCCCCCCCCCCN1C(=O)C[C@@H]2C(=C(N)Oc3ccccc32)C1=O 206392178 KFCLZZNLMPSBNW-IBGZPJMESA-N 398.547 5.013 30 3 GKEF C=C(C)[C@@H]1CC=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)O 6655039 DRASTJFRZGDAQT-ROKPMTFOSA-N 396.483 5.201 30 1 GKEF biogenic N#Cc1c(-c2ccccc2F)c(NCCc2ccccc2)n2c(Cl)cccc12 36185196 AWJBAVBSSHZSIO-UHFFFAOYSA-N 389.861 5.925 30 1 GKEF CCCCCCCCNC(=N)c1ccc(N2CCN(c3ccccc3)CC2)cc1 73199849 SIBKPLZJHMBVAO-UHFFFAOYSA-N 392.591 5.289 30 1 GKEF CCCCCCCCCCCCCCC/C=C/C(=O)C[C@@H](O)COC(C)=O 85583419 NLXNQLZUOMHEHB-SDFCAVLBSA-N 382.585 5.907 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC 111332597 NBBBXASYEKYDOB-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF N#CC1(c2cc(CC(F)F)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 299835367 DREABQXRSDXIGD-UHFFFAOYSA-N 392.331 5.006 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1ccc(OC)cc1Cl)CC2=O 587463789 ZWNZONSAVRGNKZ-HTAPYJJXSA-N 399.874 5.038 30 1 GKEF CCCCCCCC/C=C\[C@H](O)CCCCCCC(=O)n1nnc2ccccc21 1857629723 PWKCDCZYYWFEDU-NIHHCSOHSA-N 399.579 6.080 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 5294779 MECHNRXZTMCUDQ-UWQXMVNESA-N 396.659 7.641 30 1 GKEF C(#Cc1ccccc1)CN(c1ccccc1)C1CCN(Cc2ccccc2)CC1 26984261 CERLEBZSZWVJEJ-UHFFFAOYSA-N 380.535 5.209 30 1 GKEF COc1ccccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1 34290864 PNRVQMKGCIHJTK-UHFFFAOYSA-N 378.431 5.052 30 1 GKEF O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1coc2ccccc2c1=O 40423028 GWBTUQBYLMTTHA-DHRITJCHSA-N 387.822 5.428 30 1 GKEF N#Cc1ccc(C(=O)Nc2cccc(-c3ccc(CN4CCCC4)cc3)c2)cc1 45202947 WARNCILQLKSWIZ-UHFFFAOYSA-N 381.479 5.073 30 1 GKEF CCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1 72179097 BZNWWSOUHIXXLQ-UHFFFAOYSA-N 383.499 5.172 30 1 GKEF CC[C@H](C)c1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 72181525 VTYCCCCZIPADRN-AWEZNQCLSA-N 378.431 5.906 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 85831115 FLVQHDPEFVLJND-DEOSSOPVSA-N 380.657 8.514 30 1 GKEF biogenic,in-vitro CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 195441355 RGDROPLWZAWNIU-IQUHDRMXSA-N 378.468 5.211 30 1 GKEF COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CCOC(C)=O)cc1 299854588 AFQXZYSIGZKFJK-LFIBNONCSA-N 393.266 5.222 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@@]1(C)CCC(=O)C=C1CC4)-c1ccccc1C2=O 587100293 FNOZEAXMKBGKHP-SANMLTNESA-N 379.459 5.248 30 1 GKEF CCCCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCCCC 653700250 COOBPYLRPRWNML-ZHHAIUQESA-N 380.536 5.312 30 1 GKEF COc1ccc2c(c1)S[C@@H](c1cccc(O)c1)C1=C(N2)c2ccccc2C1=O 1857603142 ZSDBMPKSKMCNRP-QHCPKHFHSA-N 387.460 5.267 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3cccc(F)c3)=CN2Cc2ccccc2)cc1 199716496 VOPHBGPXVLDARY-DEOSSOPVSA-N 387.454 5.392 30 3 GKEF CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/C[C@H]1CC(=O)C(C)=C[C@H]1O 14691016 ZYXVLDARKUDRLP-GTDFYBNKSA-N 398.631 7.418 30 1 GKEF CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C#N)cc1 43664421 GUWYTCFOVBOKID-UHFFFAOYSA-N 384.608 7.392 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC)c(F)c1 43705719 IJGQNNDQBQABEQ-UHFFFAOYSA-N 393.587 7.506 30 1 GKEF COc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1 58590507 MKNJREMNOZKXPS-UHFFFAOYSA-N 394.474 5.946 30 1 GKEF CCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 72106478 SXAGDFSHCGXQBL-RUZDIDTESA-N 396.599 5.345 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)Nc4ccccc4)[C@@H]2CC[C@@H]1C3 103201010 UJQKWKMEJYDCJG-DRPPXZNZSA-N 377.572 6.594 30 1 GKEF C=C1CC[C@@H]([C@@H](C)CC/C=C(\C)C(=O)OC)[C@H]2[C@@H]1CCC1=CCC[C@@]3(C)[C@@H]1[C@@H]23 137350483 VQEQYVIBFQYGFX-URUHYGEXSA-N 382.588 6.487 30 1 GKEF C[C@H]1/C(=N\C(=O)Nc2c(Cl)cccc2Cl)N(C)C[C@H]1c1ccccc1 169315607 HYECWRXDVGLCKC-PTJKFFCXSA-N 376.287 5.289 30 1 GKEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CCC1=O 238776965 AJPPBQVHBKKGAA-XMEAWTKCSA-N 388.548 5.020 30 1 GKEF CCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587406163 QAEVVCYEGALJNN-NLFFAJNJSA-N 385.592 7.002 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#Cc3ccccc3)s1)CC2=O 587493401 GTCFOFOZLIVAAQ-QFIPXVFZSA-N 388.488 5.513 30 1 GKEF O=C(c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc(F)c12)C(F)(F)F 587634377 WZJLXOGPIVJMRM-UHFFFAOYSA-N 375.243 5.738 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccccc4)[C@@H]2CC[C@]1(O)C3 1772632124 PELWWZMADZPZEX-MANNIYNOSA-N 393.571 5.253 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@H]1O[C@@]1(c1ccccc1)C3=O 1857573529 OYVBKDTZOUJMSL-RPBOFIJWSA-N 381.431 5.049 30 1 GKEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 2356400774 JQXIJBRABLACIG-HXUWFJFHSA-N 394.467 5.423 30 1 GKEF O=C(O)CCC(=O)C=CCCCCCCCCCCCCCc1ccccc1 2356558841 NOKZGHRVTWDCFU-UHFFFAOYSA-N 386.576 6.900 30 1 GKEF CCCCCCC=CCCCCCCCCCC(=O)C1=C(O)[C@H](O)CCC1=O 2356753191 DELLCCIWUUDBDI-JOCHJYFZSA-N 392.580 6.129 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1c(O)c(OC)cc2nc(C)oc12 2356819613 FDEWWNHOAMITBZ-BAOJUYLCSA-N 383.532 6.192 30 1 GKEF CC/C=C/CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O 13335576 QOVKJPVDCVBFJX-NHHZXAIFSA-N 392.624 6.425 30 1 GKEF N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccc(Br)cc2)nc1N 33526094 VWKJHIPCDPOGFL-UHFFFAOYSA-N 384.664 5.285 30 1 GKEF CCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103279373 OQNYXDYGWFWQHA-HSZRJFAPSA-N 399.525 7.166 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCCCC1 169345536 KZWUIIKYCBGCTP-TUYNLFGTSA-N 397.562 5.841 30 1 GKEF COC(=O)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 169562361 RRYFVLJZIKHVMF-ADIDRWRNSA-N 382.544 5.276 30 1 GKEF C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238734307 CRXJXSWSYYZWJX-ADBSWBDJSA-N 394.643 7.539 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(C(=O)NC3CCCCC3)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 473154593 IWTCFZDMRKVFRR-IWOFBJJHSA-N 397.603 6.440 30 1 GKEF C=CCc1cccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12 587015606 SCOVSYAYNNUWKI-UHFFFAOYSA-N 386.307 6.389 30 1 GKEF CSc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895745 GLWSYZDSZOPGHL-UHFFFAOYSA-N 398.742 5.079 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c(Cl)cc1Cl 587914874 PSFZKZAIKBRROP-UHFFFAOYSA-N 395.591 5.954 30 1 GKEF CCCCNC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 653872522 QUAAQLQKNIQECC-CMRTURKBSA-N 383.576 5.527 30 1 GKEF COc1cc(/C=C2\CC/C(=C\c3ccccc3Br)C2=O)cc(OC)c1 1772621801 ZFGIZXPWRZFROG-OILUWJOSSA-N 399.284 5.296 30 1 GKEF CCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCC 2356422229 KDRQUXQQNFOTAO-VXKWHMMOSA-N 383.617 5.272 30 1 GKEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)C=C[C@@H]4[C@@]3(C)[C@@H](O)C[C@@H]12 2356584976 YYYDEEUGLXOKML-OJNBNFFCSA-N 382.588 5.708 30 1 GKEF CC1=CC[C@]2(C)C(=O)C3=C([C@H](C)CO3)[C@@H]2CC=C(C)[C@@H](O)CCC(C)=CCC1 2356600179 CJJJHTLMMJCBIR-VWEIPLKFSA-N 384.560 5.666 30 1 GKEF CCCCCCCCCCC[C@H](O)C[C@@H](O)C=CCCCCCCCC(=O)O 2356671473 AKVZFALHMAASOY-GOTSBHOMSA-N 398.628 6.391 30 1 GKEF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356715061 OWYXOXZSAKVGHJ-UCVMGTLGSA-N 396.659 7.619 30 1 GKEF O=C(/C=C1\Sc2ccccc2N=C1CC(=O)c1ccccc1)c1ccccc1 6041690 ZCWVVNMCDXMIKN-JLPGSUDCSA-N 383.472 5.905 30 1 GKEF C=CCN1[C@H]2CC[C@@H]1CC(=C(c1ccccc1)c1ccc(C(=O)NCC)cc1)C2 26189455 MEXPGTSLRDTLMA-PSWAGMNNSA-N 386.539 5.051 30 1 GKEF N#Cc1c(-c2cccc(Br)c2)cc(-c2ccc(Cl)cc2)nc1N 31908589 RSHHUCBDVMEWED-UHFFFAOYSA-N 384.664 5.285 30 1 GKEF [N-]=[N+]=NCCc1c(N=[N+]=[N-])nc2ccc(Cl)cc2c1-c1ccccc1Cl 66098490 FUWXGIJYJZVZCP-UHFFFAOYSA-N 384.230 7.003 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O 86052321 CLBZFGYNUBWKJX-MLAGYPMBSA-N 394.599 7.547 30 1 GKEF C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc(F)cc2)c1 96915314 MBSVWNCTKZQYLV-KRWDZBQOSA-N 399.445 5.306 30 1 GKEF Cc1cccc2c1CC[C@@H](Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1 101623167 XQAOJSXURFTRBV-FGGSVNHKSA-N 379.891 5.028 30 1 GKEF CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 195441340 OALCLVKLHDPEPZ-OBVPSKHXSA-N 398.886 5.556 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)c1ccccc1F 299854711 AKWWOIHQXMRLAY-QHCPKHFHSA-N 390.410 5.172 30 1 GKEF Cc1c(-c2cc(F)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625966 OFFHMSQZGIMCTC-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF N#Cc1ccc([C@@]2(c3ccccc3)NCCc3c(Cl)cc(Cl)cc32)cc1 963101469 BGCFMIYWVFXMOT-JOCHJYFZSA-N 379.290 5.303 30 1 GKEF CCCCCCCCN=c1nc(O)n(Cc2ccc(C(F)(F)F)cc2)cc1C 1857555335 DBOXZEFXEKIZKL-UHFFFAOYSA-N 395.469 5.225 30 1 GKEF CCOc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1C2 1857760156 IIEVOISVRIZAME-UHFFFAOYSA-N 381.262 5.897 30 1 GKEF C=C[C@@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464828 CZZAJXDYJLEVJF-CLOONOSVSA-N 378.512 6.389 30 1 GKEF C=C[C@H](C1=C(O)O[C@]2(CCCC[C@@H]2Cc2ccccc2)CC1=O)c1ccccc1 5853109 WBTMVOXRKDLCAL-TVZXLZGTSA-N 388.507 5.887 30 1 GKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 13651812 AKYHDPWVBGDNHK-YEXOXPDSSA-N 394.555 5.194 30 1 GKEF CCCCCCCCCC[C@@H](N)CCCCCNc1ccc(C(=O)O)cc1 43676841 ZGIDZQMYPZENGR-OAQYLSRUSA-N 376.585 6.215 30 1 GKEF CCCCCCCCCCCCCCCCNC1CCC(C(=O)OC)CC1 49589277 CJCIDZKSACFLTI-UHFFFAOYSA-N 381.645 6.789 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3cc(C)cc(C)c3)nc2)c1 72186506 HKGBVYREFVKEMS-UHFFFAOYSA-N 375.472 5.033 30 1 GKEF CCCC(CCC)C(=O)O/N=C(/Cn1ccnc1)c1ccc2ccccc2c1 84730560 QLZBDSPFYPCINX-LVWGJNHUSA-N 377.488 5.200 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](CCCc1ccccc1)c1ccc(Cl)cc1)C2 102065287 XNVAEUZBJSTUBX-SMIHKQSGSA-N 396.962 6.033 30 1 GKEF CCC1=C(O)c2c(oc(-c3cc4ccccc4o3)cc2=O)C(CC)(CC)C1=O 102814829 KAMBOFRPUXQUPH-UHFFFAOYSA-N 378.424 5.373 30 1 GKEF Cc1ccccc1[C@H](O)c1cccc([C@@H](C#N)C(=N)Sc2ccccc2N)c1 169718068 MEDRKWFZWNJANC-DENIHFKCSA-N 387.508 5.036 30 1 GKEF C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)c1ccccc1 474607996 LEOGGGUZWSSYQN-UHFFFAOYSA-N 392.649 7.845 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc3ccccc23)N1 587732646 LZISSTALGWDBKC-YEJXKQKISA-N 395.275 5.043 30 1 GKEF Cc1cc(CCC#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)c1 653827950 WLQAAIVEQDWWJU-UHFFFAOYSA-N 382.467 5.749 30 1 GKEF N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1 1857589848 BWSCVXQQKFQKNA-UHFFFAOYSA-N 378.479 5.202 30 1 GKEF COc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N 1857746956 DMIFJPDBLQMZHA-UHFFFAOYSA-N 389.669 6.256 30 1 GKEF C=C1CCC=C2CCC3=C(C)CC[C@H]([C@@H](C)CCC=C(C)C(=O)OC)[C@H]3[C@H]1C2 2356458757 SGKKDNJZUZDHLL-SLOKYNNDSA-N 382.588 6.941 30 1 GKEF C=C1C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@H]1CC2(C)C 2356635105 UROUQCIZHRJMJV-CLAROIROSA-N 382.500 5.102 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356807636 XYJDJPIPXFRIGW-UTIZVQIZSA-N 392.627 7.459 30 1 GKEF C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21 28571301 DBWKXKVQSCQIFX-UHFFFAOYSA-N 389.486 6.879 30 1 GKEF C=CC[C@@]1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F 36487568 QAECJCPOESPYOM-GOSISDBHSA-N 380.797 5.570 30 1 GKEF C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OCc2ccccc2)c1 43014235 KLTFPQLGLQTHIK-DHCKTRPCSA-N 390.567 7.498 30 1 GKEF CCOC(=O)CO/N=C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 45347890 MTKDULIBAGRYKE-XVQDYDJTSA-N 395.628 6.937 30 1 GKEF C=CCc1cc(C)ccc1/C=C/C=C/C=C\Cc1oc(=O)c(C)c(OC)c1C 83924277 RKUIRWPTEBJHSA-FYIVXPIGSA-N 376.496 5.670 30 1 GKEF in-vitro CCC(CC)=NNc1nc(-c2ccc(I)cc2)cs1 84669292 BWJDMZWRGKGUMP-UHFFFAOYSA-N 385.274 5.003 30 1 GKEF CCCCCCCCCCC[C@]1(OC)Cc2cc(OC)cc(O)c2C(=O)O1 85966064 YVKGWLBNYDIXQP-JOCHJYFZSA-N 378.509 5.377 30 1 GKEF biogenic O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc4ccccc4c3)cc2)S1 95575383 WTRFLVQGAWYZQS-FTTJZNGKSA-N 385.444 5.060 30 1 GKEF CC(C)N(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)O 103267215 ZORKBIGKINJEHC-UHFFFAOYSA-N 375.534 5.166 30 1 GKEF C/C(=N\N=C1\S[C@H](c2ccccc2)C(=O)N1C)c1ccc(Cl)c(Cl)c1 473153071 YDTPSQSJIXBDIL-QPXBHUIASA-N 392.311 5.020 30 1 GKEF N#Cc1ccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc2c1 587113842 MUBRACDDFKEVFK-UHFFFAOYSA-N 379.341 5.913 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587742853 BKOXWBRJQHYGBJ-PMLKMTPKSA-N 387.256 5.819 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2cc(F)ccc2F)cc1 587916328 JCKUTZHBLRIDJO-UHFFFAOYSA-N 384.809 5.606 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(OC)c([C@@H](C)C(=C)C)c2)c(OC)cc1O 1857588572 RVOXVUFENFCXBU-KAMXEHQASA-N 392.495 5.714 30 1 GKEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1 27205733 BWSKELGOZUEVLA-DEOSSOPVSA-N 383.495 5.185 30 1 GKEF Cc1cccc(SC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)c1 29048486 XKEYUENLNZRRNS-UHFFFAOYSA-N 380.856 5.007 30 1 GKEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@H](c2ccc(Cl)cc2)N1 103208436 SYFGESJTYSDXGQ-GOSISDBHSA-N 382.920 5.001 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]c2ccccc12 103520682 UUHBNEQDVLABRP-QWODIWHTSA-N 378.472 5.175 30 1 GKEF COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1 103877409 OACWORQVOHKUPP-HXUWFJFHSA-N 385.463 5.208 30 1 GKEF C[C@]12CCC[C@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169336288 NRZOLJOHWDCBKY-HHSUVKJVSA-N 389.326 6.016 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O 169621886 FHYFYGGFILKFMB-RVTQGIHGSA-N 380.657 8.551 30 1 GKEF CC[C@H](C)OP(=O)(N/N=C/c1c(Cl)cncc1Cl)O[C@@H](C)CC 473135764 KNUVXQVQQFQSPZ-MLKAZLHWSA-N 382.228 5.050 30 1 GKEF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587169017 QFIPBLKPOPQZQG-MRVPVSSYSA-N 392.274 5.880 30 1 GKEF CCCCCCCCCCCCCCCCc1ccc2c(O)nc(O)nc2n1 587560831 HIAZGPZTJWXIGT-UHFFFAOYSA-N 387.568 6.460 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCC(C)C)c([N+](=O)[O-])cc1Cl 587900063 GYILWDNLKPXREE-UHFFFAOYSA-N 394.254 5.345 30 1 GKEF [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1 653692809 LAVRGFYZHOYEFU-UHFFFAOYSA-N 399.458 5.935 30 1 GKEF CC1=C(C/C=C(\C)CC/C=C(\C)CNc2ccccc2)C(=O)c2ccccc2C1=O 1772635052 MGAFVXFUICOOLM-OKZVYFILSA-N 399.534 6.557 30 1 GKEF Cn1nccc1-c1cccc2c1CCCN2c1ccc(C#N)c(C(F)(F)F)c1 1857560916 ZPMMGSUFEPDXOT-UHFFFAOYSA-N 382.389 5.062 30 1 GKEF CCCC[C@@H]1C(=O)C(C)=C(C)[C@@]1(O)CCCCCCCCCCC(=O)OC 2356377913 PLUNKSNKFNTCSV-OFNKIYASSA-N 380.569 5.517 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(C)=O 2356694224 XPGASJBKSKJWKV-HFCLOAOQSA-N 378.553 5.308 30 1 GKEF CC(C)CCn1ccc(-c2ccc(OC3CCCC3)c(Cl)c2)c(C#N)c1=O 84652662 HSTLENQBTWBUHT-UHFFFAOYSA-N 384.907 5.408 30 1 GKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccccc2)C3)cc1 95605570 VZFGAPNRSKFJIO-FQEVSTJZSA-N 383.476 5.077 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 100088890 VFFCJVAKVAWFMA-BAFNZYHESA-N 396.483 5.405 30 1 GKEF in-vitro CC[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141043285 YHVRVHMZHUXLOF-UYZLBXNOSA-N 393.546 6.382 30 1 GKEF CCCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821802 XUBCZAIFOAVPDR-DUSJZKHYSA-N 396.388 6.860 30 1 GKEF Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1 587899007 QUHIHZCIYXQRQR-UHFFFAOYSA-N 388.319 5.227 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 1857570233 KMBJGBORVZMBPG-MWZJSTOFSA-N 378.512 5.494 30 1 GKEF CCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 43606348 CKEPNRBEEYIDNT-UHFFFAOYSA-N 396.619 7.340 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)cc1 72186215 TWMCEZWFFWTVFR-CGAXOGHOSA-N 393.531 5.645 30 1 GKEF CCCCCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O 84687289 CLKMJUYJECCZRU-UHFFFAOYSA-N 381.557 5.160 30 1 GKEF CCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 100894525 OMMIXUNTMPWUHP-HSZRJFAPSA-N 382.525 5.765 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)C 169622378 KZTWQDYDCMPPJV-UHFFFAOYSA-N 382.673 8.617 30 1 GKEF CCCCCCC[C@H]1Cc2cc3c(cc2O1)OC[C@H]1c2cc(O)ccc2O[C@@H]31 238772304 HMYFEOLEQRJCEM-REIDKSKDSA-N 380.484 5.666 30 1 GKEF C/C=C/C=C/C=C/C[N@+](C)(CCCCCCCCCCCC)Cc1ccccc1 473096820 BQBMBGVHVWLGPM-PAPHFXIOSA-N 396.683 8.243 30 1 GKEF Fc1c(F)c(F)c(/C=C/c2nc3cccc(C(F)(F)F)c3[nH]2)c(F)c1F 587134593 NNDDUQZFMUJFBW-SNAWJCMRSA-N 378.222 5.448 30 1 GKEF CCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819725 MTRSOOFBPFXYLR-SNHZDALGSA-N 382.361 6.470 30 1 GKEF Cc1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)c(Cl)c1 1857769355 NSENPEKWIRCGTG-UHFFFAOYSA-N 376.839 5.331 30 1 GKEF C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)([C@@]1(C)C1CCCCC1)[C@]2(O)OC 2356539799 AFLUQQYUPVSXMK-MJTJJFPGSA-N 382.544 5.076 30 1 GKEF O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1 12353849 PLRCLQGHUZGZQN-SANMLTNESA-N 382.459 5.157 30 1 GKEF CCC(CC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23 13645713 CNNDCWIMMAGCAK-UHFFFAOYSA-N 378.907 5.410 30 1 GKEF CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21 43589922 RMTDSWBVIRVIRY-UHFFFAOYSA-N 381.516 6.399 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCCc1ccccc1 43649071 AYJDLTXWFQVXRE-KTKRTIGZSA-N 399.663 7.773 30 1 GKEF CON(C)C(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1 45254983 WRZZLDHPCGTTLD-UHFFFAOYSA-N 380.922 5.074 30 1 GKEF CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCC=O 59206426 STSXTQXWFWDBEQ-AVQMFFATSA-N 376.669 9.120 30 1 GKEF in-vitro CCCCCCO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@H](CCCCCC)O1 103170387 FDPUNORFBIMAJR-VXKWHMMOSA-N 379.585 5.260 30 1 GKEF CCCCCCCC/C=C\CCCCCCC[C@H](N=O)c1nc2ncccc2o1 169716936 ZFBQQSQLUNSLBA-YUQDSPFASA-N 399.579 8.068 30 1 GKEF C=C1C[C@H]2Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3[C@@H](C1)C2 587367813 WYFNXFVBGYXUJW-AEFFLSMTSA-N 381.475 6.653 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c2ncccc12 587915510 WFMBPZQBURYZEW-UHFFFAOYSA-N 377.749 5.195 30 1 GKEF C[C@H](Oc1cncc(-c2ccc(C#N)s2)c1)c1c(Cl)ccc(F)c1Cl 1857656736 AKJLHSCLNWWZQR-JTQLQIEISA-N 393.270 6.268 30 1 GKEF CON(C)CCCCCCCCCCC=CC#CCCCCc1cccnc1 2356679035 DCKCKRRIQLQELG-UHFFFAOYSA-N 384.608 6.358 30 1 GKEF CC[C@@H](C)C[C@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356847608 OXZGKOAISLHLRN-RTBURBONSA-N 379.585 5.813 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C)c2)c1 72100848 YPFFHKWCDWRDHT-UHFFFAOYSA-N 389.499 5.342 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(Cl)C(=O)C=C(OC)C1=O 73369298 MHDMYMGQUJRUSW-KCHGYLQPSA-N 376.924 5.350 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@](C)(CC(C)C)C(OC(C)=O)=C3 95918632 XYTUZXSLOLGWTQ-DEOSSOPVSA-N 396.483 5.358 30 1 GKEF biogenic,in-vitro CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C(C)=C(OC)C1=O 220373784 HWCJPRWEOPYYAN-FPLPWBNLSA-N 376.537 6.128 30 1 GKEF C=CCc1cccc2nc([C@@H]3[C@H](/C=C(\Cl)c4ccc(Cl)cc4)C3(C)C)[nH]c12 587071702 MQSFCBKJQFBDPE-SFRKWAHLSA-N 397.349 6.964 30 1 GKEF N#Cc1cc(Br)c2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2c1 587076992 OQPLCBNJDUQJAO-UHFFFAOYSA-N 386.680 5.320 30 1 GKEF C=CCc1c(O)ccc2c1-c1nc3cccc4c3c(c1C2)-c1ccccc1C4=O 587205637 APMQMXAUDLJSSV-UHFFFAOYSA-N 375.427 5.452 30 1 GKEF CCCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587273104 HXTVQGIIJZAMJN-UHFFFAOYSA-N 396.325 5.796 30 1 GKEF N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587500743 OAQVFVWOVVADON-NRFANRHFSA-N 386.278 5.647 30 1 GKEF C=CCOc1ccc(OCC=C)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587945336 MFPNSLMZYHUMFG-UHFFFAOYSA-N 383.394 5.677 30 1 GKEF CC#CCCCCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587956937 MTMYSJLGZYXZGT-UHFFFAOYSA-N 378.270 5.140 30 1 GKEF COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@H]1O[C@@H]1CCC=C(C)C 2356490367 FUWSKQFUXJQBSO-HYBUGGRVSA-N 394.467 5.576 30 1 GKEF CCCCC=CCCCCCCCCCCCCC[C@]1(O)C[C@H](O)C=CC1=O 2356600916 DGMCGCCDEKLQFP-NOZRDPDXSA-N 392.624 6.425 30 1 GKEF O=C1/C(=C/c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21 49068545 RBDLBRJWMFPRHT-JAIQZWGSSA-N 387.366 5.001 30 1 GKEF Cc1nc(Nc2cccc(Cl)c2)sc1C(=O)/C=C/c1ccc(Cl)cc1 64513480 NXCIVJXPWPJAIL-JXMROGBWSA-N 389.307 6.398 30 1 GKEF Cc1ccc(/C(=N/O)N2Cc3ccccc3C2)c(Oc2cccc(C(C)C)c2)n1 72184711 JNOXTWXHDMTMHZ-RWEWTDSWSA-N 387.483 5.457 30 1 GKEF CN(/C(=N\O)c1cccnc1Oc1ccc(F)cc1Cl)C1CCCCC1 72186237 JDSHQUOMNVZBRQ-NKFKGCMQSA-N 377.847 5.067 30 1 GKEF CCCCCCCCCCC[N+](C)(C)[B-](Br)(Br)C#N 195326814 KQCAFUZIUDGFEO-UHFFFAOYSA-N 396.020 5.385 30 1 GKEF Cc1nc(N[C@H](C)c2cccc(OCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1 205831046 UUDLTYHJTOXXNX-MRXNPFEDSA-N 397.482 5.019 30 1 GKEF CCCCCCCCCCCCCCCCc1cnc2cccc3c2c1CC3 587212457 AKMNBSWMAXBAEK-UHFFFAOYSA-N 379.632 8.357 30 1 GKEF CCCc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569488 LRTQTGXGSKBIOO-WIOPSUGQSA-N 399.446 5.115 30 1 GKEF N#Cc1ccc([C@@](O)(c2ccc(Cl)s2)C(F)(F)F)cc1C(F)(F)F 653869549 OTVHRGVNSMPYPH-GFCCVEGCSA-N 385.716 5.090 30 1 GKEF COc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 1772647139 XUZAHYMVIAFOFL-WAABAYLZSA-N 375.512 5.536 30 1 GKEF CC1=CCC[C@]2(C)O[C@H]2CC(C)(C)C[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1 2356412366 OLYNJRZILAQDRM-HFMPRLQTSA-N 384.516 5.411 30 1 GKEF Cc1ccc2c(c1)C(=NN=C1CC(C)(C)Oc3ccc(C)cc31)CC(C)(C)O2 2356478331 AFTOQEMNUXGPLZ-UHFFFAOYSA-N 376.500 5.619 30 1 GKEF CCCCCCCCCCC=CCCCCCC(=O)NCCS(=O)(=O)O 2356651830 DSDWAWXRYCJRJU-UHFFFAOYSA-N 389.602 5.028 30 1 GKEF C=C[C@]1(COC(=O)CC(=O)OC)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]23C)C1 2356672354 GVXYDGQFIDSCSA-GABIRTJKSA-N 388.548 5.228 30 1 GKEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O 2356677123 IEJJYGDZILCAPQ-SURIVQAISA-N 388.548 5.060 30 1 GKEF CCCC[C@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 6019338 RFRXJCCNBXBDKH-ZLNVGFIMSA-N 398.443 5.812 30 1 GKEF CN(/N=C\c1ccc(Cl)cc1Cl)c1ncc(Cl)cc1C(F)(F)F 15924197 UKFHLAOXFDMDDH-HCDFXORVSA-N 382.600 5.531 30 1 GKEF Cc1ccc([C@@H](Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1 25978132 ARKJDAOGCDNVCE-LJQANCHMSA-N 385.920 5.529 30 1 GKEF CCCCCCCC(=O)/C(=C\CCCCCCCC(=O)OC)c1ccccc1 43617224 ACYJKVOQGMACRD-NMWGTECJSA-N 386.576 6.903 30 1 GKEF Cc1cc(N/C(=N\c2nccs2)NC2CCCCCCC2)c2ccccc2n1 95787424 IGVDAIQOVHTBCQ-UHFFFAOYSA-N 393.560 5.802 30 1 GKEF C#CCNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1C 653748755 UOGSKDPLMJPGCJ-JOCHJYFZSA-N 382.511 5.295 30 1 GKEF N#CCCCCC[C@@]1(c2ccccc2F)NCCc2cc(-c3ccccc3)ccc21 962667329 NRLMTCLYYKNBEJ-HHHXNRCGSA-N 398.525 6.356 30 1 GKEF N#C[C@@H](c1ccccc1)[C@@]1(C2CCCC2)NCCc2cc(-c3ccccc3)ccc21 962674811 YUFBBPCNPRKTQH-NSOVKSMOSA-N 392.546 6.192 30 1 GKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(O)cc(O)cc3[C@]23CC(=C(C)C)C[C@@H]13 2356808869 AKXGRVOOWGJLFD-TUSQITKMSA-N 394.511 5.698 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccccn2)o1 42875281 XHCSRYUYAHUWCI-KTKRTIGZSA-N 396.575 7.567 30 1 GKEF CCCCCCCCCCCCC(=O)/C=C/CCCOC[C@@H]1COC(C)(C)O1 73199160 UKVVTMLLNFROQM-KEWFZMHCSA-N 396.612 6.371 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C)c(CCCC(=O)O)n(C)c1C 82158478 JCAGSVCAYQAVNG-UHFFFAOYSA-N 377.569 6.153 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@H]3C=C[C@H]4C5(CCCC5)CC[C@@]4(C)N3)=CC(C)=C2C1 85550143 ZEKHVNLKFPFMCE-SMKMGKIVSA-N 391.643 7.273 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCOc1ccc2ccc(=O)oc2c1 103277528 AQNYADDUCWLYFJ-UHFFFAOYSA-N 386.576 7.653 30 1 GKEF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F 587152993 UNRNKABHICRZTL-DTWKUNHWSA-N 389.274 5.161 30 1 GKEF CC(C)c1cc(O)cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963193948 MOQLSURPHRMYDO-UIOOFZCWSA-N 382.507 5.728 30 1 GKEF O=[N+]([O-])c1cccc(-c2nnc(/N=C/c3ccc(Cl)cc3Cl)s2)c1 1857601543 LIDZYZRDFHFDGC-QGMBQPNBSA-N 379.228 5.171 30 1 GKEF CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@@]2(CCc1ccoc1)COc1ccccc1 2356329271 AIHQYRULZBCXIG-ZPOKTZCFSA-N 378.512 5.859 30 1 GKEF O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1cccc(Br)c1 103167889 QDIDYWPMYXWYNL-NHCUHLMSSA-N 379.253 5.439 30 1 GKEF C#CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1 147218661 AHTORTXNXYLTBA-DKWXWKAFSA-N 392.627 8.751 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1O 587525124 QEZUYZVHNIVVEB-NRFANRHFSA-N 378.468 5.105 30 1 GKEF Cc1ccc(/C=C2\C[C@H]3C[C@@H](\C2=N\NC(=S)Nc2ccccc2)C3(C)C)cc1 1772650325 YYFUUUDQOPXNOF-BZRXODTKSA-N 389.568 5.787 30 1 GKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC(=O)CCC(=O)O)CCC[C@]23C)C1 2356559917 PIZWFWRAQHQQQV-JZOVEWSMSA-N 388.548 5.530 30 1 GKEF CCCCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)NCCO 38146466 CPDDSZIDSJTTSS-AIBIWWTJSA-N 375.597 6.021 30 1 GKEF CCCCCCCCC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O 44018351 TXPBTEHBCOSBGP-VWLOTQADSA-N 392.543 5.775 30 1 GKEF CCCCCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C 49069756 QFUITPJYVZBFAX-WJCPARMISA-N 380.941 5.307 30 1 GKEF Cc1ccc2cc(/C=C/C(=O)c3sccc3Br)c(Cl)nc2c1 73221354 ATVBIAYEQVUQND-SNAWJCMRSA-N 392.705 5.917 30 1 GKEF C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc2ccccc2oc1=O 169338747 UCRXIAQJJFFOCR-FMCGGJTJSA-N 395.871 5.406 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(/C)C(=O)O 207358114 FHYFYGGFILKFMB-QSBCZCASSA-N 380.657 8.551 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1 587906532 JKTSFEVKXBVIQH-UHFFFAOYSA-N 386.838 5.465 30 1 GKEF Cc1c([C@@](O)(c2ccc(Cl)s2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653882860 LQDDQRCKRPYFEO-CYBMUJFWSA-N 399.743 5.399 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCCC1 1857755556 CVEQQADKVAKPEJ-BSYVCWPDSA-N 391.684 8.207 30 1 GKEF CC1=C[C@@H](c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O)[C@@H](C(C)C)CC1 2356493643 AFJBDWHCOLAFQN-RTBURBONSA-N 392.495 5.795 30 1 GKEF CCCCCCCC/C=C\CCCCCC[C@H](C)C(=O)c1nc2ccccc2o1 34803394 IVWLUOWCOHHTHG-YRBAHSOBSA-N 397.603 8.294 30 1 GKEF CCCCCCCCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc12 49722792 XBDLNMPTNIOCEA-UHFFFAOYSA-N 389.971 5.899 30 1 GKEF CCCCCCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21 49878722 GAYWXMJFMAAGMB-VZCXRCSSSA-N 385.548 6.202 30 1 GKEF COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c2c1C=CC(C)(C)O2 84705967 HZTPWWQQAGUGEA-VMPITWQZSA-N 389.278 6.082 30 1 GKEF CCCCCCCCCCCCCCCC[C@@]1(CC)SC(O)=C(C)C1=O 101030713 ARFGEQQUZAMWTB-HSZRJFAPSA-N 382.654 8.112 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccccc1OCCCC 103543714 KAOAHSZHOQETHR-JOCHJYFZSA-N 395.499 5.403 30 1 GKEF CCCCCCCC[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 118921663 UYZADDOVTMAOQB-SJOJMEJSSA-N 386.664 7.677 30 1 GKEF CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)ccc(C=O)c21 199894657 AXGLILFVSXFQKJ-UHFFFAOYSA-N 382.503 6.780 30 1 GKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC(=O)C=C1C=C3 257517016 PVOXMLZUXQNIHC-DAVZMSIESA-N 392.627 7.459 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCCC(=O)C1=C(O)C[C@@H](CO)OC1=O 299852226 PBPDCGBXCVRUIK-SFHVURJKSA-N 382.541 5.157 30 1 GKEF O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 653884631 KPKQJAZKSIOCFD-PFONDFGASA-N 399.425 5.193 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@@H]1Cc2cc(C)c(C)cc2C1=O 1772657689 ASPFGIJSPMICGX-XUZZJYLKSA-N 399.534 5.476 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2cccc(N(CC=C)CC=C)c2)c(OC)cc1O 1857572899 HAAPBBCAHUSYJY-OUKQBFOZSA-N 389.495 5.204 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)c2cc(C)c(O)cc21 2356438133 TWEJEJMDGWHMHK-LJDQNPOQSA-N 382.544 5.158 30 1 GKEF COC1=C(C)C(=O)[C@]2(C(=O)C1(C)C)[C@@H](C(C)C)CC[C@]21CC[C@H]2C[C@H]1C2(C)C 2356657901 XUCKLDLLJBYLGT-PFEJRHLYSA-N 386.576 5.580 30 1 GKEF C=C(CC(C)C)C[C@H](C)CCCC(C)=CCCC(C)=CCC[C@H](C)CCO 2356688207 RRRVHPRHEJWEHW-LOSJGSFVSA-N 376.669 8.257 30 1 GKEF CCCC(=O)C(=C(O)[C@@H](C)[C@@H](C)C(C)C)c1cc(Br)ccc1CC 2356707279 OTXYDKNZSWDTMT-GJZGRUSLSA-N 395.381 6.578 30 1 GKEF C[C@@]1(Cc2ccccc2C#N)C(=O)Nc2ccc(-c3ccc4[nH]ccc4c3)cc21 61906787 ZPPKUCAHUAAZML-VWLOTQADSA-N 377.447 5.159 30 3 GKEF N#Cc1ccccc1-c1cc(F)cc(-c2cnc3nc(C(F)(F)F)ccn23)c1 13678267 BKFSRIWWQZTOIW-UHFFFAOYSA-N 382.320 5.093 30 1 GKEF C=CCCN1[C@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 13805875 DRMPTYGHVVOKIF-AIZNXBIQSA-N 383.482 5.642 30 1 GKEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccc(Cl)cc2)=C(C)C1=O 38153658 HEPTWTBKLDTCTH-SFHVURJKSA-N 388.891 5.263 30 1 GKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 86051424 CLFMEEYUFHPNBC-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF biogenic N#Cc1ccc(-c2cnc3ccc(N4CCCC[C@@H]4c4cccc(F)c4)nn23)cc1 116154285 WJSPZKYFHWWSDK-OAQYLSRUSA-N 397.457 5.139 30 1 GKEF CCCCCCCC/C=C/C=C/CCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 238779541 DJAMNFKMIMRSJC-MZMMXBAASA-N 390.564 5.905 30 1 GKEF CCCCCSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 253637581 ICNOWPLHIDQDJI-ZQQOHQTASA-N 388.617 6.339 30 1 GKEF N#Cc1cccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12 587072193 XKFSRCCQXHVVEB-XFXZXTDPSA-N 385.854 5.837 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)coc2c1 587278296 NIVIWKMKCLCLPK-UHFFFAOYSA-N 382.202 6.102 30 1 GKEF C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587496178 BTNZXLNGNJZBGZ-HXUWFJFHSA-N 398.886 5.499 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1OC(C)C 587916051 BEXWNBHFOFIJNQ-UHFFFAOYSA-N 397.671 5.437 30 1 GKEF Cc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)s1 64521389 UCCJZRLXIMJPBM-XDHOZWIPSA-N 388.916 6.865 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 100088895 VFFCJVAKVAWFMA-TVBPSSQPSA-N 396.483 5.405 30 1 GKEF biogenic,in-vitro C[N+]1(CC2CC2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505040 AINYDMAWYSRABK-BQXZNZDXSA-N 385.575 5.684 30 1 GKEF CCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 103288159 YZUCCBGTYBMSKC-NRFANRHFSA-N 389.461 6.525 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccccc2C(F)(F)F)/C1=C(\O)OC(C)C 103993612 PLKZPJCRJXFXHC-ONZPZFSWSA-N 393.405 5.465 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccc(O)cc1 139099848 QMJQSFDECLZDKQ-BJKOFHAPSA-N 377.613 6.104 30 1 GKEF C=C1[C@@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)C[C@H]12 238731380 SWTBHONJOSEKEH-VRTOREJESA-N 384.516 5.024 30 1 GKEF C=CCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Cl 587420248 HFLMYAISBWUADH-BFUOFWGJSA-N 391.250 5.056 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2N=[N+]=[N-])N1 587745537 JVJPBYGDTMINFB-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)c2ccsc2CCN1Cc1ccco1 962706212 LOKFBWSPVCFBGW-JOCHJYFZSA-N 391.471 5.177 30 1 GKEF O=C1C(=C2NC(c3cccc(C(F)(F)F)c3)=CS2)Sc2ccccc21 1857600363 HSOISHWUFHOEDN-UHFFFAOYSA-N 377.412 5.498 30 1 GKEF CCOC(=O)CON=C(c1cc2ccccc2o1)C1CC(C)(c2ccccc2)C1 2356307781 ROOODQNDQTYRNB-UHFFFAOYSA-N 391.467 5.085 30 1 GKEF CSc1cccc(Nc2cc(/C(O)=N/C[C@@H]3CCCO3)c3ccccc3n2)c1 6745035 STRVLNDSCAHYNN-INIZCTEOSA-N 393.512 5.184 30 1 GKEF C[C@H](CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 45357230 WEGBYIMIALFDLG-IPISDEMTSA-N 397.543 7.192 30 1 GKEF C[C@@]12CCC(=O)C(Sc3ccccc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253683699 CLKVUYDHWSHNGQ-UXSJRDHYSA-N 394.580 6.207 30 1 GKEF N#Cc1cc2nc(-c3ccc(Br)cc3F)[nH]c2cc1C(F)(F)F 587142496 COCADNYOWYISGG-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#Cc3ccccc3)cc1)CC2=O 587484491 SHTYFFRKMVSNDQ-VWLOTQADSA-N 382.459 5.451 30 1 GKEF COc1ccc(Cl)cc1C#CCc1c(Cl)ccc(Br)c1F 587916644 QFSGLJYKUODPOY-UHFFFAOYSA-N 388.063 5.498 30 1 GKEF CN(C)CCCNc1c(C#N)c2nc3ccccc3n2c2c1sc1ccccc12 1772633695 RHKQCWHHSJOGEL-UHFFFAOYSA-N 399.523 5.091 30 1 GKEF Cc1ccc(/C=C/C(=O)c2sc(NC(=O)c3ccc(F)cc3)nc2C)cc1 1857551137 LJNOOVFXHJQRQV-KPKJPENVSA-N 380.444 5.047 30 1 GKEF C#CCN(Cc1ccc2nc(C)[nH]c(=S)c2c1)c1cccc(C(F)(F)F)c1 13746782 LHKFZSDUMIPYMF-UHFFFAOYSA-N 387.430 5.259 30 1 GKEF C=C(C)[C@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1)[C@@H]2/C=C/OC(=O)C=C(C)C 38346344 FJVYVOXCOKDRON-WVYBGUQKSA-N 398.543 5.313 30 1 GKEF biogenic,in-vitro CCN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1 45367573 BQLCRHJSCGEICV-BUVRLJJBSA-N 397.518 5.540 30 1 GKEF CCCCCCCCCC[n+]1cc2c(c3ccccc31)Nc1ccccc1S2 64454208 IZQHQJFQTZJWND-UHFFFAOYSA-O 391.604 7.476 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 85726480 GKASLTRZJRYZOB-XOJJHKCESA-N 398.675 7.699 30 1 GKEF biogenic CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@H]1OC(C)=O 166248131 HWIGHJORRZMKNT-CEMLEFRQSA-N 382.585 6.351 30 1 GKEF CCCCCCCCCCCCCCCCn1cc(C2(O)CCCCC2)nn1 169339764 MARNEEVNDHVXOA-UHFFFAOYSA-N 391.644 6.911 30 1 GKEF CC[C@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)O[C@@H]1c1ccccc1 169363423 MHSMANNOLZHLQL-FJTMOMJWSA-N 385.507 6.488 30 1 GKEF CC(=C/C=C/C=C(\C)CO)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 238783009 JQVNCYNADFKYNN-VAVBKZAOSA-N 384.560 5.195 30 1 GKEF CCCCCCCCCCCCCCCCc1nc(N(C)C)c(C)c(C)c1O 299834064 TUEURPRFONQBRK-UHFFFAOYSA-N 390.656 7.494 30 1 GKEF Fc1cc(Cl)cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587092719 FZAZSHUUIOTHGA-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF Cc1ccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1C#N 587187984 LODSZHPQHFPULT-UHFFFAOYSA-N 380.167 5.191 30 1 GKEF CC(C)C(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625645 IIXUCDFWPKTRSJ-UHFFFAOYSA-N 391.233 6.063 30 1 GKEF CCC=CCCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@H]1O 2356420870 QOVKJPVDCVBFJX-JWQCQUIFSA-N 392.624 6.425 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356626106 LECKCPJQDIJGJF-AHPVKEQFSA-N 398.631 6.200 30 1 GKEF C/C(=C\COc1cc2oc(=O)ccc2cc1O)CC/C=C(\C)CC[C@H]1OC1(C)C 28102093 ZIZUABYUMOLFEX-AOYWWXCKSA-N 398.499 5.508 30 1 GKEF C=CCOC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 28878454 KOGYKWMOOUGINB-UHFFFAOYSA-N 380.919 5.515 30 1 GKEF CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 49066765 RCZOOURZSGYBGE-LJGKHRNASA-N 398.963 5.827 30 1 GKEF CCOc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 71928365 JYEQFIXJFZPMRS-NRFANRHFSA-N 381.472 5.025 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2[C@H]1CCC[C@H]1O 95605256 UGVLIGFYDSZLHC-DLBZAZTESA-N 376.570 5.145 30 1 GKEF CC1(C)[C@H](/C=C/Cl)[C@@H]1CC(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 103216094 SFYMKJZMEHMOJI-BFGZUXEOSA-N 395.886 6.002 30 1 GKEF CSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1 219553076 AQTFYIZFSUADOP-UHFFFAOYSA-N 390.533 5.825 30 1 GKEF C[C@H](CC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255286083 YXGLLUUJVRBAML-QUVGGSQPSA-N 384.604 6.220 30 1 GKEF N#Cc1c(-c2ccc(I)cc2)[nH]c2cc(Cl)c(F)cc12 587629978 BZFNNLKHVLEHCP-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF CCOC(=O)c1csc(-c2ccccc2C#Cc2cc(Cl)ccc2OC)n1 587921209 XIWOZGDSFWRNQM-UHFFFAOYSA-N 397.883 5.049 30 1 GKEF CO[C@@]1(C)C=C[C@H](C(C)C)CC[C@]2(C)O[C@H]2CCC(C)=C[C@@H](OC(C)=O)C1 1857742369 QZKGTJRIDWIYSB-SPHOGXRMSA-N 378.553 5.220 30 1 GKEF CCCCCCCCCCCCCCCC1=C[C@@H](OC(C)=O)C=C(OC)[C@H]1O 2356635088 UJXRDJBMGSMMNJ-VWNXMTODSA-N 394.596 6.231 30 1 GKEF CCCCC(=NCCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O 2356871882 YMDXZGAPUVYUNZ-UHFFFAOYSA-N 387.520 5.079 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485710 CKZQOSCRZFMJSZ-XANCMCCPSA-N 380.484 5.150 30 1 GKEF endogenous,in-man COc1cccc(/C=C/C(=O)c2sc(Nc3cccc(Cl)c3)nc2C)c1 64528046 ZCDAMCWDOBMSSN-MDZDMXLPSA-N 384.888 5.753 30 1 GKEF Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccc(Br)c3)cc2c1 71280684 XVHQWQCFFGINQR-SOFGYWHQSA-N 386.676 5.855 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2\N=C(SC)SC2=O)cc1 587920436 HRYQZHBIFMZWTC-BOPFTXTBSA-N 399.924 5.082 30 1 GKEF CCCCCCCCCC[C@@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636815 NKQUBLPUGNVMPE-CYFREDJKSA-N 375.597 6.326 30 1 GKEF C=C1CC[C@H](OC(=O)[C@@H](C)CC)C(C)(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356766502 LMGHQPYTFDSRQI-DLVCFXQMSA-N 398.499 5.122 30 1 GKEF CC(C)CC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C 2356830555 JJPLZBSDXWXGIY-OFPYIWAGSA-N 394.599 6.487 30 1 GKEF Cc1ccc(CS/C(=C/c2ccccc2F)C(=O)c2ccc(Cl)cc2)cc1 64552954 LCUACRVKQKKBHJ-HYARGMPZSA-N 396.914 6.945 30 1 GKEF Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(C)cc3)N2C)cc1 103285035 NXHDXUURYXNKSR-SVBPBHIXSA-N 398.550 6.384 30 1 GKEF CCCCCCCCCCCCCc1ccc([C@H](C)NC2=NCCCCC2)cc1 138059977 SGCRZYQEEHXRLN-DEOSSOPVSA-N 398.679 8.163 30 1 GKEF C=CC(C)(C)C1=C[C@H]2C(O)=C3C=CC(C)(C)OC3=C(C(C)(C)C=C)[C@H]2OC1=O 238772754 YVFMELIUBXSICU-KXBFYZLASA-N 382.500 5.324 30 1 GKEF Cc1c(Br)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901120 JMACPKSKJHEEDT-UHFFFAOYSA-N 377.241 5.294 30 1 GKEF CC(C)(C)c1[nH]c2ccc(C#N)cc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522394 FSZOIIDETPERCG-JOCHJYFZSA-N 398.506 5.922 30 1 GKEF Cc1cccc(C(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)c1 1857639094 RCCUPQQZFATOEK-OUKQBFOZSA-N 381.435 5.020 30 1 GKEF COc1cccc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)c1OC 1857655235 NDASUCYPHABNLQ-NWFDBUFXSA-N 384.859 5.283 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@H]23 2356468461 CTIJTPTTYGXFDU-BDRZGKIISA-N 388.551 6.027 30 1 GKEF CC=C(C)C(=O)c1c(OC)c2c(c3c([C@@H](C)CC)cc(=O)oc13)OC(C)(C)C=C2 2356469610 UQIWHSWPERPXAD-ZDUSSCGKSA-N 396.483 5.648 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/C/C=C(\C)[C@H](C)c1c(O)c2ccc(O)cc2oc1=O 15219208 PTNBQZMCTYXNSQ-CLJMMVAESA-N 396.483 5.516 30 1 GKEF in-vitro C[C@H](C/C=C/C#CC(C)(C)N(C)c1ccccc1)Cc1cccc2ccccc12 29489708 CXSIYQOVDPXIDL-BMOUEYTDSA-N 381.563 6.883 30 1 GKEF CCCCCCCCCc1ccc([C@H]2CC[C@H](CCP(=O)(O)O)N2)cc1 36178336 IILANYBHYYNGJK-NHCUHLMSSA-N 381.497 5.341 30 1 GKEF N#Cc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1C#N 40917824 CQUXFCHVYWYDKD-UHFFFAOYSA-N 392.466 5.646 30 1 GKEF CCCCCCCCCC[C@H](S)CCCCCNc1ccc(C(=O)O)cc1 43599111 WOPJVBZBCIFAKI-QFIPXVFZSA-N 393.637 7.186 30 1 GKEF CN(/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1)C1CCCCC1 72182938 JREBRKNSDVRUAC-NMWGTECJSA-N 377.847 5.067 30 1 GKEF C#C[C@H](/C=C/CCCCCCCCCC/C=C/[C@@H](C#C)OC(C)=O)OC(C)=O 96914851 VEKIJJQSZPGNBV-ZBZQUDOHSA-N 386.532 5.130 30 1 GKEF CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 135618552 OHIIYCVXNFGIMU-YIEBSULKSA-N 382.588 5.730 30 1 GKEF C=CCc1cccc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@@H]43)[nH]c12 587275321 BWLGWQZRUIIYGA-HYFFOGBASA-N 386.455 5.335 30 1 GKEF Cc1c(-c2cccc(F)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626557 UGUNZJCUVDTWMO-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF CC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2)c(O)c(CC=C(C)C)c1O 2356670540 RWWHVUOFLZULHS-UHFFFAOYSA-N 392.495 5.717 30 1 GKEF CC(=Nc1ccc(Cl)cc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356864435 VUSFJHUHRLGIHP-UHFFFAOYSA-N 388.854 5.490 30 1 GKEF CCOC(=O)[C@H](C#N)[C@@H](c1cccc2ccccc12)c1ccnc2ccccc12 28865673 JQLVEVVYMMZDNU-VWNXMTODSA-N 380.447 5.223 30 1 GKEF N#Cc1ccc(N2CCN3C[C@@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1 36271447 KFAMKAYPLHSCFI-UIOOFZCWSA-N 393.534 5.043 30 1 GKEF CCCCCCC[C@H](O)C/C=C/CCC(=O)Nn1cc(CC)c2ccccc21 98085176 BJLVWWGKXWKWIN-DJGBTNNQSA-N 384.564 5.722 30 1 GKEF O=C1CCCCCCCCCC/C(=N/OCc2ccc(Cl)cc2)CCCN1 103210443 CVIOHNVPGUZPIK-DAFNUICNSA-N 392.971 6.024 30 1 GKEF CC(C)(C)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587231556 YOWZJPIXBPKOOY-UHFFFAOYSA-N 381.483 5.406 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ncc[nH]c-2n1 587965797 YCBTXNINADLMAP-VIACGPAZSA-N 394.563 5.241 30 1 GKEF CCCC#CC#C[C@@H](CCCCCCC=CC#CC#CCCC(=O)OCC)OC 2356422468 MPDYIUHPIVOTBJ-VWLOTQADSA-N 394.555 5.055 30 1 GKEF C[C@@H]([C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356456745 PASHMLVQDFOJIR-DVUJHVGQSA-N 383.620 5.721 30 1 GKEF C=CCCCCCCCC[C@@H]1C[C@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356549265 WSUJLSJWQGZXKI-VSKRKVRLSA-N 382.585 5.834 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(C[C@@]21C)C(=O)C=C(NCC(C)C)C3=O 2356798266 PBEVYLRBTFIWKE-HVHOJJEHSA-N 381.560 5.137 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COP(=O)(O)O)O1 43504553 HZLLLZOHIKQBHB-RBUKOAKNSA-N 394.489 5.319 30 1 GKEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(C)cc2)cc1 71317322 VKZGRTHOYXRTRJ-YZSQISJMSA-N 397.478 5.332 30 1 GKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(C)s2)/C1=C(\O)OCC(C)C 104083776 RDBAHEZUNKQMMB-ASBZNUFUSA-N 387.545 5.700 30 1 GKEF CCCCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC)C1=O 238774055 KSJRZOCXJGLPOU-UHFFFAOYSA-N 378.553 6.352 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(OC)c(OC)c2)cc1)CCC=C(C)C 653745683 HJGPGXUKDXJSGA-UZQAFXRVSA-N 391.555 7.399 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc(OC)c1OC 1911570618 ICHOAVLCDPNVBR-CBXDKUCNSA-N 382.431 5.072 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)OC 2356378323 FUYOKXFRKONETR-ZJZGAYNASA-N 398.672 7.300 30 1 GKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27420920 HLKHRSCVXCUAHH-SXIJULDISA-N 382.544 5.357 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@H]4CC[C@H]([C@H]3C(=O)CC)N4C)ccc12 100792283 HNDBRFIOUNWISY-JKPKGCNWSA-N 377.528 5.427 30 1 GKEF CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 103005822 QZGDCCMKSRXDDS-IYBDPMFKSA-N 389.561 5.412 30 1 GKEF N#Cc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1C(F)(F)F 587074843 DLXLZXJBBHFTIW-UHFFFAOYSA-N 375.781 5.577 30 1 GKEF N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505195 LMSLWVYMQZYDRP-SHQCIBLASA-N 393.486 5.733 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c(Cl)cc1[N+](=O)[O-] 587913735 FHIBJDLWSFSAEQ-UHFFFAOYSA-N 390.144 5.329 30 1 GKEF Clc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c(Cl)c1 1772639530 JFWIPPBBKJPMDX-SSDVNMTOSA-N 378.690 5.726 30 1 GKEF CCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)CCC3(C)C)cc1 26474018 MCCAAFRQTLZRGO-UHFFFAOYSA-N 375.512 5.159 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@@H]2CCc3ccccc32)cc1 72182577 BLIOFZOVKAIMNU-JOCHJYFZSA-N 387.483 5.410 30 1 GKEF CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C#N)cc2)c1 205337368 MUPMRNCFPDIYQI-UHFFFAOYSA-N 377.488 5.092 30 1 GKEF COc1ccc([C@@H](C#N)[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587507548 QZGGBHSSVYEFFJ-XXBNENTESA-N 395.886 5.259 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2c(s1)CCOC2 963191740 HPDUEJCZUIPVJU-XUZZJYLKSA-N 386.520 5.033 30 1 GKEF COc1ccc(Cl)c2c1CCN[C@]2(CCCCCC#N)c1cccc(C#N)c1 963257376 JCYTUCYRHLWTLG-HSZRJFAPSA-N 393.918 5.084 30 1 GKEF CN(C)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857600876 HVFOLVDWBYASFE-UHFFFAOYSA-N 395.388 5.188 30 1 GKEF CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)[C@@H](CC=C(C)C)C(O)=CC3=O 2356538524 HLBQLWFWPPVCEX-QGZVFWFLSA-N 392.495 6.146 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](CCc1ccccc1)CC1=CC(=O)CC[C@@]13C 3939137 WFSMLUZTOHJLKX-AYEIPMSGSA-N 390.567 5.946 30 1 GKEF CCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 36349825 FMYSGTGBHXHQGR-UHFFFAOYSA-N 394.603 8.090 30 1 GKEF CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)[C@H]2c1cccc(Cl)c1 40895354 IODHTURSSHBCEW-JOCHJYFZSA-N 387.910 6.694 30 1 GKEF CCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1 42965555 JTDMDBZGTXYVOD-UHFFFAOYSA-N 378.645 5.878 30 1 GKEF Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(C[C@@H](C(C)C)CC1=O)N2 43065779 OHHVXMPBSWCHPU-QKFKETGDSA-N 398.909 6.255 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 85831111 FLVQHDPEFVLJND-XMMPIXPASA-N 380.657 8.514 30 1 GKEF biogenic CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1 85910677 UYRIBRFIGLHCHE-DYTRJAOYSA-N 388.592 7.430 30 1 GKEF CCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@@H](C)O 100051117 OCENGNGWYUBTKD-MAOIWGCQSA-N 392.648 5.686 30 1 GKEF C=C[C@]1(C)C[C@H](/C=C(\C)CCC=C(C)C)Oc2oc3cccc(C)c3c(=O)c21 238761322 XXTWDEZYEZHDNG-KNGQQDNVSA-N 378.512 6.389 30 1 GKEF C=CCOc1cc2oc(=O)cc(-c3nc4ccccc4s3)c2cc1OCC=C 473111616 AUBIYUCAKFDAGN-UHFFFAOYSA-N 391.448 5.199 30 1 GKEF CCCCCCC/C=C\Cc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099443 ITNDQDNCBNCGBW-KHPPLWFESA-N 397.562 7.522 30 1 GKEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627622 FZJCRTACULAORN-UHFFFAOYSA-N 399.250 5.652 30 1 GKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3cc[nH]c(=NC)n3)s2)cc1 1857629639 SUWKPXCAOXRSBC-UHFFFAOYSA-N 396.560 5.388 30 1 GKEF COc1cc(NCc2ccc(C#N)cc2)ccc1C(=O)[C@H](C)c1ccccc1F 1857759647 DXTLYFHTIAJXLP-MRXNPFEDSA-N 388.442 5.304 30 1 GKEF C=CC(C)(C)C1=C[C@@H]2C(O)=C3C=CC(C)(C)OC3=C(C(C)(C)C=C)[C@@H]2OC1=O 2356409995 YVFMELIUBXSICU-DNVCBOLYSA-N 382.500 5.324 30 1 GKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CCCCC2=O)C(C)(C)CCC1 27891576 ODBWKUZLMXLMMQ-UZLKZSPASA-N 392.583 7.157 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1nc(C(C)(C)C)cs1 40892529 NPFWJWIEKANQMB-HKWRFOASSA-N 397.635 5.359 30 1 GKEF O=C1CCCCN1c1ccccc1C#C/C=C\C#Cc1ccccc1C(F)(F)F 45365402 CDHWFOMAUSEMLA-UPHRSURJSA-N 393.408 5.182 30 1 GKEF N#CCCCCCC/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1 49034250 RPQFXXPBINOIPJ-XQRVVYSFSA-N 384.608 7.691 30 1 GKEF C#CCOc1cc([C@@H](C)[C@@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 59688014 PGNHULSFKPCZEQ-OALUTQOASA-N 391.555 6.708 30 1 GKEF CCCCC/C=C/CCCCCCCCCCCCCCCCCCCC 62233999 GPUJFECDTCHKHN-ACCUITESSA-N 378.729 10.555 30 1 GKEF in-vitro Cc1ccc(S/C(=C/c2cc(C)cc(C)c2)C(=O)c2ccc(Cl)cc2)cc1 64746461 XUNKTJPWPZNUEZ-HZHRSRAPSA-N 392.951 7.281 30 1 GKEF CCCCCCCCCC(=O)c1cncc(C(=O)CCCCCCCCC)c1 85953109 TWSXMOSHPGZBJE-UHFFFAOYSA-N 387.608 7.728 30 1 GKEF endogenous,in-man CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(C)cc3)SC)sc2c1 95595578 FHYZYYQHULZQTN-XDHOZWIPSA-N 384.526 5.503 30 1 GKEF CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C)CC2 207272677 FLKHSDLVKPSLIK-UHFFFAOYSA-N 391.563 5.029 30 1 GKEF CC(C)CCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253701650 LNQKGBWWMQAGMB-QRRSRLRXSA-N 399.575 5.298 30 1 GKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c3ccco3)CC[C@H]12 255211992 GGOXAZFFJDKPQA-YYYYQQSOSA-N 382.500 5.337 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C)C(C)C 255262693 RMTVWWDYVPCYCG-GCDGGEJGSA-N 386.664 7.245 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc3ccccc23)N1 587728211 ADIHPLPFALHIPS-ZSEKCTLFSA-N 395.275 5.043 30 1 GKEF C=C(C)[C@@H]1CC=C(C)[C@@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962644959 RPPUADHRCGUKCW-HYZYYIOASA-N 384.567 5.561 30 1 GKEF CCCCCCCCCC[C@@]1(c2ccccc2)c2ccsc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c2c([nH]c3ccccc23)-c2cc(/C=C/C(=O)c3ccccc3)ccc2N1 28966785 KUCHWQGPMUIYDI-ACCUITESSA-N 378.431 5.226 30 1 GKEF CC[C@H](Cc1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1 29544891 JTKIBFZRUHVVOS-HSZRJFAPSA-N 389.495 5.047 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2Cc1ccccc1 95601089 WWZMQUCWWKXDEA-UHFFFAOYSA-N 382.577 6.107 30 1 GKEF CCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 102975941 JFQFBPSCFKLPNX-WCDSPCNUSA-N 387.591 6.074 30 1 GKEF C[C@@H]1/C(=N/N=C/c2ccccc2O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 103296583 XQUVCAXHASCBDF-OQDXHJIJSA-N 383.495 5.279 30 1 GKEF CCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1 148234119 UOWRRAJYOXJEIR-UHFFFAOYSA-N 396.579 6.168 30 1 GKEF CCCCCCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 299861163 KQIGKWBTIIIJHR-UWODKOOBSA-N 383.488 5.082 30 1 GKEF COC(=O)c1ccc(Oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587907822 QDHXHWCPYKVICO-UHFFFAOYSA-N 392.838 5.327 30 1 GKEF CCCCCCCCC[C@]1(CCC)c2ccsc2CCN1Cc1ccco1 962712921 WNKFNQAAZQXRLR-XMMPIXPASA-N 387.633 7.536 30 1 GKEF C=CCOc1cc(Cl)c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963100823 JRNACUYDILAPEV-KSFYIVLOSA-N 387.882 5.162 30 1 GKEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc2ccccc2c1 1772619600 WRAPMDVSJRJPJW-UHFFFAOYSA-N 376.415 5.335 30 1 GKEF O=C(/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1)/C=C/c1ccccn1 1857774306 PWVODMRQWPRDJJ-UHSWXSRBSA-N 395.414 5.276 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@@H]2C1 2356593414 JOOKCBDAPGWADA-NHCICSSKSA-N 380.484 5.027 30 1 GKEF Cc1cc2c(c(O)c1Br)C(=O)C(O)=C[C@]1(C)CC[C@H](C(C)C)[C@@H]21 2356734972 MTAWEQKZHLXZHO-KOXAJKMWSA-N 379.294 5.257 30 1 GKEF C=C(CNC(=O)CCCC[C@@H]1C[C@@H]1CCCCCCCCCCC)C(=O)OC 2356802612 SMFVGDRWBJQKEQ-FCHUYYIVSA-N 393.612 5.949 30 1 GKEF CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 53296551 XFYYKGJUCOXEKP-UHFFFAOYSA-N 384.652 7.781 30 1 GKEF biogenic CC1=C2CC(C)(C)/C(c3ccccc3)=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 96928273 RTCDNSOVQPSXBR-CAZCDUSRSA-N 388.507 5.594 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC 103543699 FNJVCOTZSPCBID-DVSFFSCISA-N 383.488 5.237 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C[C@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253669608 GOFPYVGJAASCMJ-JLAZTGNBSA-N 376.540 5.556 30 1 GKEF CC1(C)OC2=C(C[C@H]1Sc1cccc(Cl)c1)C(=O)C(=O)c1ccccc12 473105962 VDJREMNYXGITNM-QGZVFWFLSA-N 384.884 5.176 30 1 GKEF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(C#N)cc2[nH]1 586981377 AQCIXPLSPXFBBC-MRXNPFEDSA-N 382.305 5.569 30 1 GKEF Cc1onc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)c1COc1ccc(Cl)cc1 587075430 IEMKELPDFZTZDG-UHFFFAOYSA-N 399.237 5.284 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2cc(C)c(Br)cc2[nH]1 587228535 RTVDYRKADVLVBO-UHFFFAOYSA-N 394.357 5.043 30 1 GKEF C=C(Cl)COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587497934 NBVGUJWMVLBPON-QHCPKHFHSA-N 382.887 5.577 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4cc(Cl)c(F)cc4c3C#N)c2C)cc1C 587631857 XQGVHNNIUIFUPT-UHFFFAOYSA-N 391.877 6.523 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2sc(C(=O)O)cc2C)cc1 587918641 BRLZSRXSWWCGMB-UHFFFAOYSA-N 382.868 5.484 30 1 GKEF C=C[C@@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21 963126248 VTQRDOLRLVHJMJ-KRWDZBQOSA-N 383.116 5.331 30 1 GKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356519050 LPCCWNZUAOLAPI-INBSLDCHSA-N 396.615 6.696 30 1 GKEF CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 15120171 NWTCYOAKBSTWBB-RHUXRCPJSA-N 396.483 5.405 30 1 GKEF in-vitro O/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F 28762440 PJRQJONCVNTKQG-MOHJPFBDSA-N 399.409 5.612 30 1 GKEF C[C@H](CCC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 39010637 YJDGUMINSRNRRX-MQBVDHAZSA-N 398.631 6.610 30 1 GKEF CCCCCCCCCCCCNC(=O)Oc1cccc(-c2csnn2)c1 42922741 HPGSTTNWHSSYDM-UHFFFAOYSA-N 389.565 6.214 30 1 GKEF CCCCCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 43504171 ZDOWVJFTJBBSAO-UHFFFAOYSA-N 385.600 5.336 30 1 GKEF CC(C)[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 58602948 DPGZQBXBTVGXHI-RTQCJIKTSA-N 398.550 6.307 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](C)/C=C/CC(=O)OC 66148849 XFVGFGDOAUASPM-CWTAYUNBSA-N 393.483 5.062 30 1 GKEF CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 103866385 KTNXJGBKJXDPIE-DQVIVYRFSA-N 382.504 5.259 30 1 GKEF N#CCCCC/C=C/C/C=C\CCCCCCCCCCc1ccc(C=O)[nH]1 209593080 ZAQUCOXNPKIVGV-SFJBRHGZSA-N 382.592 7.467 30 1 GKEF C#CCOc1ccc(-c2nc3cc(Br)c(OCCCC)cc3[nH]2)cc1 587563169 FVFOYDMNRMNSRP-UHFFFAOYSA-N 399.288 5.183 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@@H](C(=C)C)O[C@@H]1C3 2356459550 QZYRPCXYTKJUNJ-SNYIIPAISA-N 380.484 5.074 30 1 GKEF COc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1 61969032 NTVQYSHMADJYQA-UHFFFAOYSA-N 383.516 6.043 30 3 GKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@H]1CC/C2=N\O 5887373 VREWEALEZAJOQR-XBORXQFFSA-N 387.564 5.691 30 1 GKEF COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O 14619243 QJUIMMSGBIDDCA-XXTRIWPXSA-N 392.539 6.315 30 1 GKEF endogenous,in-man N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2 53229345 DJXUMPBBWFZYQU-UHFFFAOYSA-N 396.968 6.506 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O 85568878 ROEIMRMFVCHHRD-UHFFFAOYSA-N 389.668 8.802 30 1 GKEF biogenic CCCCCCCCCCCCCC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O 85602892 WSYCALNLDZBFJY-UHFFFAOYSA-N 392.536 5.577 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCC/C=C/C[C@H](O)CCC(=O)CC 85858158 AWPJLCISOZPBOG-RJOAZTIESA-N 394.684 8.314 30 1 GKEF C=CCOC(=O)C(=O)OCCCCCCCCCCCCCCCCCC 136518161 JUETYCJINGVUAJ-UHFFFAOYSA-N 382.585 6.520 30 1 GKEF in-vitro CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C#N)[C@H]1c1ccccc1Cl 169724043 YXUHHVAICTZSHT-IEBWSBKVSA-N 378.859 5.012 30 1 GKEF C=C1CC[C@@H]2[C@@H]1C[C@]1(C)CC[C@H]([C@@H](C)CC/C=C(\C)C(=O)O)[C@H]1C[C@H]1O[C@]12C 238768708 QVLTWIROFBPPRX-IVQABOSZSA-N 386.576 6.000 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587743333 DAPHPWKWNJUOGE-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)(C)C)c1 587882629 IMCPLYNHCBWKLV-UHFFFAOYSA-N 388.338 5.310 30 1 GKEF COc1ccc([C@@H]2CC(=O)C(c3cccc(C)c3)=CN2Cc2ccccc2)cc1 199716197 MPVVXAKDQWJEST-VWLOTQADSA-N 383.491 5.561 30 3 GKEF CN(C)c1ccc(Nc2c(-c3ccccc3)c(C#N)c3cccc(Cl)n23)cc1 53160085 CMOKNCDYNSTUID-UHFFFAOYSA-N 386.886 5.941 30 1 GKEF CCCCCCCCCCCCC[C@H](O)[C@H]1OC(=O)c2c(OC)cccc21 64633889 KWJGTXODZOSCRX-UGKGYDQZSA-N 376.537 5.969 30 1 GKEF CSc1ccc(Oc2ccc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)cn2)cc1 72181934 YXKRBLXXTAWQEZ-WBVHZDCISA-N 399.560 5.536 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)COC(C)=O 73168785 ZLVJJMWEIHRVLD-HSZRJFAPSA-N 384.601 6.131 30 1 GKEF endogenous,in-man C/N=C(\O)c1cccc(-c2nccc3[nH]nc(-c4cccc(C(F)(F)F)c4)c23)c1 82078615 XFTQWJJVAYEKQK-UHFFFAOYSA-N 396.372 5.245 30 1 GKEF CCCCCCCCc1ccc([C@H]2CC[C@H](NCc3ccccc3)CC2)cc1 102930091 UUQIUGHGUOUDSF-MKPDMIMOSA-N 377.616 7.406 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C[C@@H](Cc4ccccc4)C4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 253634589 GOFPYVGJAASCMJ-MXFPVZQVSA-N 376.540 5.556 30 1 GKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 257377467 ALAYAXMTAIVXMW-XGRBFDCNSA-N 398.675 7.555 30 1 GKEF endogenous,in-man C=C(C)c1cn(-c2cccc(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c2)nn1 299824357 HOYQAXONPBSTBR-NTCAYCPXSA-N 386.499 5.043 30 1 GKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587093421 MFQXBWIVEOBZLO-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF N#Cc1cncc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587515213 LYYSJICBOBZQFJ-XMMPIXPASA-N 380.447 5.206 30 1 GKEF Cn1c(-c2ccccc2)c(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c2ccccc21 587631683 HPCMCGUBYSKYOA-UHFFFAOYSA-N 399.856 6.658 30 1 GKEF CCCCCCCCCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857745848 PSIGSBLYMYXKMX-UHFFFAOYSA-N 386.584 6.447 30 1 GKEF C=C1C=Cc2ccc(OC[C@@H]3C(=C)CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)cc2O1 2356331699 NHNUDJNKOKXFRV-SRTADBNSSA-N 380.528 5.754 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356411390 NVIPKLFDPZDMAG-OCVQCAINSA-N 396.615 6.552 30 1 GKEF C/C(O)=N\c1ccc(-c2nccc3[nH]nc(-c4cccc(C(F)(F)F)c4)c23)cc1 82079031 RQOYBSSEEXWMPJ-UHFFFAOYSA-N 396.372 5.919 30 3 GKEF C/C(O)=N\c1ccc(Nc2cc3c(cn2)nc(-c2cccc(F)c2)n3C)cc1 82082975 OIAHYLRCQBSNPF-UHFFFAOYSA-N 375.407 5.126 30 3 GKEF C/C(=C1\C(=O)[C@H](c2ccccc2)N(c2ccccc2)C1=O)c1ccc(Cl)cc1 1661957 ZDXJENPFEJSTEA-DYEBDLIZSA-N 387.866 5.471 30 1 GKEF CC/C=C/CCCCCCCCCCCCCCC[C@]1(O)CC(=O)C=C[C@H]1O 13335578 QOVKJPVDCVBFJX-CRSDPXKQSA-N 392.624 6.425 30 1 GKEF CON(C)CCCCCCCCCC/C=C\C#CCCCCc1cccnc1 14885494 DCKCKRRIQLQELG-ALCCZGGFSA-N 384.608 6.358 30 1 GKEF C=C1CCC[C@H]2[C@@](C)(C/C=C(\CCOC(C)=O)COC(C)=O)[C@@H](C)CC[C@@]12C 14927935 CCZFRRDGJIMVHP-ZTWXCTJFSA-N 390.564 5.618 30 1 GKEF C#CC[C@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3 113123732 OSZOIBDSWNRFEP-SFHVURJKSA-N 389.520 5.650 30 1 GKEF CCCCCCCCCCC/C(CCOc1ccc(C(=O)OC)cc1)=N/O 169340466 CVCFOXSFMHTMMC-ATJXCDBQSA-N 377.525 5.993 30 1 GKEF N#Cc1ccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2c1 587055323 GDKJKVGLTMEECQ-UHFFFAOYSA-N 384.222 5.580 30 1 GKEF N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2cc([N+](=O)[O-])ccc12 587644509 YJADNFRCNYYYSS-UHFFFAOYSA-N 382.173 5.123 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnncc2[nH]1 587964954 KHURQKKIFXLLCB-ILMKIDTHSA-N 394.563 5.290 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2(CCC1CCCC1)[C@@H](N)C=O 2356471429 WUXSKPQNLRGYCH-ZUZUSLRPSA-N 397.647 6.288 30 1 GKEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4cccc(O)c4oc13)C=CC(C)(C)O2 14584515 VCRGQEOJJJBBNZ-UHFFFAOYSA-N 378.424 5.005 30 1 GKEF biogenic,in-vitro CON=C1[C@H]2CCC[C@@H]1[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 71315906 YSWFSKJDEDADNR-JVSBHGNQSA-N 389.326 5.798 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 78922767 BZMSLQOXZNQUIE-ZHACJKMWSA-N 390.564 6.518 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C[C@H](Cc4ccccc4)C4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 253669605 GOFPYVGJAASCMJ-AOJKEPDDSA-N 376.540 5.556 30 1 GKEF C=C(CC/C=C1\CC[C@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)C(C)C 255214118 GVNHJLFYRNHHBJ-JGABVDKBSA-N 396.615 6.218 30 1 GKEF Fc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F 587109262 FENWGEBSQFAIDK-UHFFFAOYSA-N 380.238 5.470 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2N=[N+]=[N-])N1 587745540 JVJPBYGDTMINFB-DYZYQPBXSA-N 375.245 5.328 30 1 GKEF CCCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820046 OICJRMZSOFQCFQ-WHGKXJBRSA-N 396.388 6.860 30 1 GKEF CC(C)c1cc(O)cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963193944 MOQLSURPHRMYDO-FTJBHMTQSA-N 382.507 5.728 30 1 GKEF C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCC(=O)O)=C2c1ccccc1 1857648715 VTDUEIRXVKQVMQ-ZEVJAHDQSA-N 388.507 5.570 30 1 GKEF Cc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1 43120425 DXXNLEIMZJWKNX-BMFXFVFYSA-N 398.550 6.288 30 1 GKEF CCCCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O 43356703 YAQMARSZIGOOMA-IBGZPJMESA-N 381.557 5.112 30 1 GKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1O 73224960 JLGWNXLTYWLHQZ-NTCAYCPXSA-N 384.410 5.280 30 1 GKEF N#C[C@H](c1ccc(C(F)(F)F)c(Cl)n1)c1ccccc1OC(F)(F)F 95873042 UGCBPJAJHICQHW-VIFPVBQESA-N 380.675 5.308 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1 103905949 LMEUOLFFQAFMGF-LAHGXWJYSA-N 397.858 5.308 30 1 GKEF CCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)OC 238757138 FRRCQXWINCQLDA-MSUUIHNZSA-N 380.657 8.538 30 1 GKEF CCCCCCCCCC(=O)CCCCCCCCCCCCCC(=O)OC 238767007 XBHOMHRMRRYNHH-UHFFFAOYSA-N 396.656 7.941 30 1 GKEF O=C(c1ccc(F)cc1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12 587633347 AVFALPGUKROUDR-UHFFFAOYSA-N 375.243 5.331 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C(=O)c2ccccc2)c1O 587899368 CCPFGDZXCMVBNN-UHFFFAOYSA-N 397.257 5.338 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C)c1Cl 587900175 MFENXWDYXSNJAC-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF CCOC(=O)C[C@@]1(CC(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188513 KAVZVRMULRDDQX-NOZRDPDXSA-N 390.527 5.004 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)cc1 2356534970 UYRIBRFIGLHCHE-UHFFFAOYSA-N 388.592 7.430 30 1 GKEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 36382244 DEKGEJBTXKHCOY-CQSZACIVSA-N 380.793 5.898 30 3 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@@H]1c3ccc(O)c(CC=C(C)C)c3O[C@H]21 14717441 MVDHBKXZWUGLAH-HOYKHHGWSA-N 392.495 5.680 30 1 GKEF biogenic C=CCc1ccc2c(c1)[C@]1(CC=C)C=Cc3oc4ccc(CC=C)cc4c3[C@@H]1O2 15212870 NIFFIXTUCXPQDI-SVBPBHIXSA-N 380.487 6.864 30 1 GKEF biogenic CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)CO 32840828 YRAZXZXQMMJRRV-KTKRTIGZSA-N 384.601 5.701 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCNC(=O)c1c[nH]c(-c2ccccc2)n1 42887458 KUBNKKRDWJYESG-UHFFFAOYSA-N 383.580 6.508 30 1 GKEF CCCCCCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)O 44430380 LEMPXUUGPHLLLY-UHFFFAOYSA-N 399.575 6.860 30 1 GKEF Cc1cc(NC(=O)[C@H](CC(C)C)Nc2ccc(C#N)c3ccccc23)ccc1F 45323961 AFMUWIBPYLGBSA-QHCPKHFHSA-N 389.474 5.624 30 1 GKEF CCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 85568915 WJSDKIBCEOWXLA-UHFFFAOYSA-N 375.641 8.411 30 1 GKEF biogenic CC(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(F)cc1 587625135 AGDPGEPWRDFNIB-UHFFFAOYSA-N 389.314 7.135 30 1 GKEF C=C(C)COc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790672 HGEOBYAJXMDVDK-ZUOKHONESA-N 390.296 5.167 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@]1(c1ccccc1)C3=O 1857573528 OYVBKDTZOUJMSL-LOSJGSFVSA-N 381.431 5.049 30 1 GKEF CCCCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(C)=O 2356432819 NSOQQZAUFCNZHQ-XZOQPEGZSA-N 383.617 5.272 30 1 GKEF CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)csc12 27766290 DAZRNHYOEJNLNI-FNORWQNLSA-N 376.363 5.701 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cccc(Cl)c12 38158683 BWIDPZJDVHVBCM-UHFFFAOYSA-N 391.939 6.634 30 1 GKEF CCCCCCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12 43860662 CGYRKCVESRIDHW-UHFFFAOYSA-N 390.571 6.634 30 1 GKEF CC(C)N1Cc2ccc(/C=N/Nc3ncnc4sc(C(C)(C)C)cc34)cc2C1 45391904 RICLIYUJFDEGPN-KIBLKLHPSA-N 393.560 5.159 30 1 GKEF CC(/C=C/C=C(C)/C=C/C(=O)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@@]12C 53297607 ZDRZYSABUKSQCN-QQSQZTAVSA-N 396.527 5.211 30 1 GKEF CCCCCCCCNc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 64560213 VRSYFGNXHFZFQC-PKTZIBPZSA-N 383.963 7.099 30 1 GKEF N#CCCN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)C1CCCCC1 72141015 XMPAZWOIVYODPH-UHFFFAOYSA-N 393.409 5.289 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@H]4C3)ccn2)c1 72182326 HZWDEZJYAOXZHZ-HJRKGTFPSA-N 393.531 5.645 30 1 GKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 195502644 BGAQWBJJHICOJW-JZKJUIAGSA-N 384.523 5.917 30 1 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255274203 VWHHMRMJODUTPK-SCCWTITRSA-N 394.599 6.472 30 1 GKEF CCCc1c(O)ccc2c1OC1(CCC(c3ccc(C#N)cc3)CC1)CC2=O 587467682 GGZJXLUSLOLTOZ-UHFFFAOYSA-N 375.468 5.278 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(CCC(C)=CCOC(C)=O)OC(C)=O 2356688505 CAIRVHBKMWUDFY-JRFVFWCSSA-N 390.564 5.761 30 1 GKEF CCC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(C)(C)CC1=O 12419174 WUERITLSMHRQRR-LKUDQCMESA-N 380.532 5.770 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@@H](c1cccc2ccccc12)c1ccnc2ccccc12 28865670 JQLVEVVYMMZDNU-UPVQGACJSA-N 380.447 5.223 30 1 GKEF CCCCCCCCCCCCCCN[C@H]1CCCC[C@@H]1CP(=O)(O)O 36178376 YNUQWTWRORYOFY-RTWAWAEBSA-N 389.561 6.014 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)C(=O)CCCCC 43356704 OVIMUEGWBUWXFC-SEYXRHQNSA-N 393.656 7.290 30 1 GKEF CCCCCCCC(=O)O[C@@H]1CC[C@H](O)C[C@H]1OC(=O)CCCCCCC 43382130 WQFLVCKBJZBGQQ-XUVXKRRUSA-N 384.557 5.076 30 1 GKEF O=C(CCCCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F 49116325 PZYDQXUAGAKNNI-UHFFFAOYSA-N 380.303 5.955 30 1 GKEF COc1cccc2c1OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1=C(O)CC(C)(C)CC1=O 101200002 JGRVYZOHIIUBCR-IBGZPJMESA-N 396.483 5.016 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCNc1cc(C)nc2ccnn12 169317419 NZMOVUHSWMISJS-ZHACJKMWSA-N 398.639 7.487 30 1 GKEF CSc1ccc(/C(=N\O[C@H](C)CN(C)C)c2cccc3ccccc23)cc1 299837757 PLDBSTGDXSKZRF-GSWFEHRJSA-N 378.541 5.281 30 1 GKEF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 586879266 NIBJMFDKYONQPU-UHFFFAOYSA-N 387.826 5.429 30 1 GKEF N#Cc1cccc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12 587072967 AHVPTPBRILINAO-CYVLTUHYSA-N 383.882 6.261 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c([C@@H](C#N)c3ccccc3C)c(Cc3ccccc3)c2c1 587642381 NDZDRRHVZDPENC-BCHFMIIMSA-N 392.546 7.236 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5s4)cc23)cc1 1772606017 KLFOFPXQRGKQMG-UHFFFAOYSA-N 392.487 6.321 30 1 GKEF CC=C(C)C(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]41CO1 2356614320 PTUVROGNDVHDLC-SWYDOLHDSA-N 386.576 5.678 30 1 GKEF CCCCCCCCCc1conc1C(=O)/C=C/c1oc2c(c1C)CC[C@@H](C)C2 95605776 OICZKQJNEIHYDL-LGHUBQEGSA-N 397.559 6.890 30 3 GKEF C=CCO[C@@H](CC=C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968758 JVSMSOQVLPRHJX-DEOSSOPVSA-N 375.512 6.097 30 1 GKEF N#Cc1cccc(-c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)s2)c1 58568610 XNTNEHRWMGDYIB-UHFFFAOYSA-N 394.499 5.806 30 1 GKEF CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(Cl)c2)c(C#N)c1=O 84670672 VJDGLZQRHKVCOC-UHFFFAOYSA-N 393.874 5.336 30 1 GKEF CC1(C)CC(=O)[C@H]2C(=Nc3ccc(C#N)cc3N[C@@H]2c2c(F)cccc2Cl)C1 169722082 SKZLVJLPMKLFJG-NHCUHLMSSA-N 395.865 5.595 30 1 GKEF CCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 196793363 PTLFMJIEUCESBJ-UHFFFAOYSA-N 378.553 6.050 30 1 GKEF O=C1C[C@@H](c2c(F)cccc2Cl)CC(O)=C1Sc1ccccc1Cl 299830587 XCZBJWBWXNJBHQ-JTQLQIEISA-N 383.271 6.141 30 1 GKEF N#CC[C@]1(C2CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337785 OXGDRFDEZICWTP-JTHBVZDNSA-N 379.431 5.123 30 1 GKEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1-c1ccc(Cl)cc1 587628270 KDWQDRVGWYFZTD-UHFFFAOYSA-N 398.268 6.560 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4cccc([N+](=O)[O-])c4c3C#N)c2C)cc1 587647657 LHTLWMYABXKJHR-UHFFFAOYSA-N 384.439 5.585 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(COc2ccccc2C(=O)O)c1 587904853 ZQSIHOOKICLBES-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1c(Cl)ccnc12 963196559 XHMCAWJKXSJWJC-UKILVPOCSA-N 399.925 5.438 30 1 GKEF C=CCN(CC=C)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12 28903718 NUWGXTJSQNIEHU-UHFFFAOYSA-N 399.542 5.081 30 1 GKEF Cc1cccc2cc(/C=C/C(=O)c3cc(Cl)sc3Cl)c(Cl)nc12 73221254 YEAOBPPEZKYQLE-AATRIKPKSA-N 382.699 6.461 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C[C@@H]5CC[C@]43C)[C@@H]12 255200962 BTRKZQSISNXUHC-JBKIBYAKSA-N 398.675 7.389 30 1 GKEF C[C@@H]1CC[C@@H](C(C)(C)S)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586992958 BZKIYNBSDZGJGY-IUODEOHRSA-N 389.520 5.841 30 1 GKEF Cc1ccc(/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587146300 HXTZSURTFRGSJM-SNAWJCMRSA-N 388.286 6.218 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2c(C(=O)O)cccc2c1Cc1ccccc1 587637318 BAJHJLRDMNWNGA-QFIPXVFZSA-N 380.447 5.421 30 1 GKEF CCCCCCCCCC(=O)OCc1cn(-c2cc(Cl)ccc2Cl)nn1 1857629901 MRNQZYIQNFHGIS-UHFFFAOYSA-N 398.334 5.758 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@]32C)c2c1ccc(C)c2O 2356333329 QJOJZCFVMYSSFY-SVLCKSGWSA-N 382.544 5.158 30 1 GKEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)C4=CC[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]13)OC2 2356337462 ZDBMCXFUQGNBLR-ZASKSULHSA-N 390.523 5.811 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 2356409009 VISQXTFQYOEHJN-BEDYVLDCSA-N 383.576 5.383 30 1 GKEF C[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141055401 RGFUVIJFSARCRG-OVPPXDOVSA-N 379.519 5.992 30 1 GKEF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(Cl)cc(C#N)cc4[nH]3)c21 587030984 MZRBNHGBIDLDIV-LBPRGKRZSA-N 392.915 6.047 30 1 GKEF COc1cc(/C=C2\CC/C(=C\c3ccc(F)cc3)C2=O)ccc1OC(=O)C(C)C 1772582264 YQOZLTRDUKNRKA-KLCVKJMQSA-N 394.442 5.226 30 1 GKEF COc1ccc(C(=NNc2ccc(Br)cc2)c2ccccc2)cc1 2356523522 VBSUOMLAYBDAAE-UHFFFAOYSA-N 381.273 5.322 30 1 GKEF CC(C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356589420 XMEFQALTQIECQX-DCAYESJBSA-N 382.588 5.730 30 1 GKEF CC(C)=CCCc1cc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)ccc1O 2356736175 WHAZEZWATMVKBE-UHFFFAOYSA-N 388.507 6.371 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccccc1)CC1=CC(=O)CC[C@@]13C 13743779 ZSWNULGLLRDKKW-RGJWXQDMSA-N 394.580 5.858 30 1 GKEF CC(C)c1cc(N/C(=N\c2nccs2)NC2CCCCC2)c2ccccc2n1 26143619 XYNKPCVBAICDRS-UHFFFAOYSA-N 393.560 5.837 30 1 GKEF CN(C)CCNc1ccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)cc1 28474191 OQIYFWZPCKVKPX-LFIBNONCSA-N 386.495 5.349 30 1 GKEF COC1=C2CC[C@H]3[C@@H]4CC/C(=C\c5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 84706498 SKSQQWBMPSNJCW-JMKGMCLLSA-N 391.555 5.971 30 1 GKEF CC1=C2C[C@@]34CN5C[C@@]56CCC[C@H]6CC#CC[C@]35CCC[C@H]4C[C@@H](C)[C@]25CC1 85548163 JOEZJAIALYZALF-ITNZUFPXSA-N 375.600 5.951 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCc1cccc(-c2nc(C3(C(=N)N)CC3)no2)c1 148039496 GCIMLSVJWVBWOP-UHFFFAOYSA-N 396.579 6.168 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC)[C@H](C)CCC 169622419 JNAHKRYBYLASGC-GUVMQKQXSA-N 394.684 8.782 30 1 GKEF CCCCCCCc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587446273 VRUGOBABOBENFC-BWKNWUBXSA-N 378.512 5.871 30 1 GKEF CC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 1857636838 LMWPUXHQUCFUJI-UHFFFAOYSA-N 391.474 5.700 30 1 GKEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CCOC(C)=O)COC(C)=O 2356473887 UOSHFIFNOGCKFM-RKNIQEAPSA-N 388.548 5.394 30 1 GKEF C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@@]24CC[C@]2(C)C(C(C)=O)=CC[C@]2(C)[C@@H]4CC[C@@H]13 2356634405 HALJBSNTDPUVQJ-OKSANSOOSA-N 395.587 5.312 30 1 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@@H](c1cc(C(C)(C)C=C)c(O)cc1O)C2 13378020 MPCWQSNWADRTCA-INIZCTEOSA-N 394.511 5.449 30 1 GKEF biogenic C/C(=C\COc1c(Cl)cccc1Cl)CC/C=C(\C)C1=CC(=O)C(C)(C)O1 29551535 WYNIZHVILUAUBC-GGQZXFEVSA-N 395.326 6.307 30 1 GKEF CCCCCCCCCCCCC[C@H]1CCCCN1CCCP(=O)(O)O 36178460 UBEBIMAOSJLCDX-NRFANRHFSA-N 389.561 6.110 30 1 GKEF N#Cc1ccc(OCc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)cc1 40860101 NNPWCJUTCAOEPW-UHFFFAOYSA-N 382.507 5.790 30 1 GKEF CCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12 43409484 JEZOYMOMFCAUNP-SFHVURJKSA-N 387.568 5.440 30 1 GKEF C=C1CC[C@@H](N)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 73200485 KBTODVOGUWIIOU-YHJXBONMSA-N 383.664 7.585 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 103523854 DKPVWLYETLRDOI-UUZBPDLYSA-N 399.556 5.806 30 1 GKEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1OC(=O)/C(C)=C\C 238767644 VONUYFLABDZCHJ-KZMKYDHOSA-N 386.576 5.434 30 1 GKEF N#Cc1cccc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c12 587049134 HMFPMDKJOLQSHA-UHFFFAOYSA-N 379.850 6.575 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Cl)c(Cl)c1)CC2=O 587461510 KPBJPOKIZULYRI-FQEVSTJZSA-N 390.266 5.426 30 1 GKEF N#CC[C@@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587506493 YQDYSFSOANUJEI-NRFANRHFSA-N 396.284 5.102 30 1 GKEF O=C(C1=C(O)/C(=C/c2cccc(Cc3ccccc3)c2)CCC1)c1ccccc1 653875512 CYROSGVHDZUUFL-LYBHJNIJSA-N 380.487 6.540 30 1 GKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12NCCc1cc(C)c(F)cc12 962296247 FVQYJWRYBGGDDY-NOZRDPDXSA-N 394.534 5.513 30 1 GKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O 2356403010 XIDYYUJBKKSTQB-VNBZVRHLSA-N 396.659 7.619 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356482970 CRXJXSWSYYZWJX-GQSTXRSLSA-N 394.643 7.539 30 1 GKEF CCCCCCCCCC[C@@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356507975 MYMFCHCZTRGHCN-YPAWHYETSA-N 384.601 6.058 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C(C)C)c1 28822598 CBHIRTLETMWDKZ-UZYVYHOESA-N 392.659 6.445 30 1 GKEF CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1 45195674 NYCNKZRVFSRNPR-UHFFFAOYSA-N 393.472 5.066 30 1 GKEF CO/N=C1\C[C@@H](c2ccc(Cl)cc2)N(C)[C@@H](c2ccc(Cl)cc2)[C@@H]1C 73404076 WYPYMODGHXAIDU-LBYCEHKMSA-N 377.315 5.750 30 1 GKEF C=C1C=C([C@@H](CCCCCCCCCCCCCCCCC)OC)C(=O)O1 85886040 XJDMUOHWHWKALY-HSZRJFAPSA-N 378.597 7.260 30 1 GKEF biogenic CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccc(CCC)cc1 95577797 PQEYCRWKPSLBSE-XMMPIXPASA-N 389.624 6.490 30 1 GKEF CN1CCC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1 95587310 ZNUATCDAUKQONG-KCDOPAPYSA-N 393.314 5.017 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(Cl)cc(Cl)c1)CC2=O 587463492 XMNCREOPXJHKFJ-FQEVSTJZSA-N 390.266 5.426 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 587905832 KDHFLIBRQKJHJE-QPJJXVBHSA-N 389.838 5.827 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c1ccn2C(=O)OC(C)(C)C 587911140 KOUZTCLVJJTNLH-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF CCCCCCCCCC[C@@](C)(O)CCCCCNc1ccc(C(=O)O)cc1 43598972 ZWODEFUMVCDEEL-XMMPIXPASA-N 391.596 6.639 30 1 GKEF CCCCCCCCCCCCC[C@@H](O)[C@@H]1OC(=O)c2c(OC)cccc21 64633892 KWJGTXODZOSCRX-DENIHFKCSA-N 376.537 5.969 30 1 GKEF CCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCC(=O)O 169621891 DCPSZJMCWACXGY-RUZDIDTESA-N 396.700 9.309 30 1 GKEF C=CCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822100 ZZPJGMPVWKWXCM-FOIQADDNSA-N 382.361 6.470 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(C(C)C)nc1C#N 587860142 MOBHESJBCWGQNS-UHFFFAOYSA-N 391.258 5.228 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc2ccc(Cl)cc12 587914747 MWLVVKZHDRPUJC-UHFFFAOYSA-N 396.195 5.969 30 1 GKEF CC1=C(C(=O)Nc2ccccc2C)[C@H](C2CCCCC2)C2=C(CCCC2=O)N1 1857594395 MMVARQHHYCVVFU-QFIPXVFZSA-N 378.516 5.014 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356580014 JSCPZXGREHLRCU-ZCARJHNXSA-N 396.659 7.331 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@@]12C)C(C)C 2356644161 VDLHLHQWKDREBM-KDTLOKLVSA-N 398.631 6.201 30 1 GKEF COc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1 28822604 UNJWCCBKNPBZBO-MNDPQUGUSA-N 380.604 5.330 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1SC)c1cccc2ccccc12 28865702 UKJBHLYMJLKGGB-RBBKRZOGSA-N 375.493 5.396 30 1 GKEF CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 40877428 FFSLFGDAYRVXAQ-COIRZXSFSA-N 398.631 6.632 30 1 GKEF biogenic O/N=C(\NCc1ccccc1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72185456 CXDSDPITPLEJSP-UHFFFAOYSA-N 388.254 5.106 30 1 GKEF CCCCC1(CCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O 100768545 YAAYZDBDAVXWFW-UHFFFAOYSA-N 378.509 5.010 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 103995840 BILCDWMEYSZMLG-SRIJWZPRSA-N 387.907 5.738 30 1 GKEF C[C@H]1CC[C@@H](C(C)(C)S)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586992961 BZKIYNBSDZGJGY-SWLSCSKDSA-N 389.520 5.841 30 1 GKEF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587162678 YDFDOESYWBJIBD-RYUDHWBXSA-N 388.286 6.011 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601397 DHIINOWIUPULAC-KPCPBYSCSA-N 394.511 6.253 30 1 GKEF CCCCCCC/C=C/C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810484 CREYQRPQABARCP-YZJUFUPVSA-N 396.388 6.644 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1 587898069 FCTPKFSUQHFPNX-UHFFFAOYSA-N 390.914 5.545 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(N(C(=O)OC(C)(C)C)C(C)C)cc1 587906475 HHKWYXMRPNNSDF-UHFFFAOYSA-N 399.918 5.898 30 1 GKEF COc1cc2c(cc1OC)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)N(C)[C@H](C)C2 962642591 WASQGRKNNPIQJO-QUGAMOGWSA-N 398.506 5.208 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]12C)C(C)C 2356414821 RMTVWWDYVPCYCG-CFRBERCRSA-N 386.664 7.245 30 1 GKEF CCCCCCCCCCCCCCN=c1ccn(Cc2ccccc2)cc1 42989547 CQOJURAQWRHQHY-UHFFFAOYSA-N 380.620 7.138 30 1 GKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)cc(Cl)c2[nH]ccc12 45260420 QEQRMPXQCBZMSU-BQYQJAHWSA-N 384.870 6.310 30 1 GKEF O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@@H]2CCCC[C@@H]2C1 72185736 SZJGHAFXHPQSSB-YXXZJHEXSA-N 385.895 5.175 30 1 GKEF CC1=C(C)C(=O)C([C@@H](CCCCCCCC(=O)O)c2ccccc2)=C(C)C1=O 100822816 QTSQXCSCXLMZAY-FQEVSTJZSA-N 382.500 5.390 30 1 GKEF CC1=C(C(=O)c2ccccc2)[C@@H](c2c3ccccc3cc3ccccc23)NC(=O)N1 103170678 BTFRGXHKRQPWIG-DEOSSOPVSA-N 392.458 5.504 30 1 GKEF Cc1ccncc1C1=CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 138051694 QDKIUWICOBINJE-WRUJZFPBSA-N 376.544 5.024 30 1 GKEF Cc1ccc(COc2ccccc2/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1 169322157 DFHSTOVXMZSCSQ-UNZYHPAISA-N 388.894 6.523 30 1 GKEF Cc1cc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=N)O3)c(C)s1 169690415 BOQQYIURYRATBN-HUUCEWRRSA-N 382.876 5.050 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)Cc1cc(O)cc(O)c1 213103543 KRPARHHCQTYXKH-KTKRTIGZSA-N 388.592 7.247 30 1 GKEF C=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O 238768622 KNTOFVMVMOOLLQ-RLBDBNPBSA-N 390.564 5.616 30 1 GKEF CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2c(Cl)cc(Cl)cc2Cl)no1 473108542 NBWACSKESMJKLF-CIAFOILYSA-N 399.665 5.107 30 1 GKEF Cc1cccc(-c2ccccc2)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586879997 WDIXUTKHRJFSGX-UHFFFAOYSA-N 377.369 6.096 30 1 GKEF CCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522100 HKAKHOTVXKGHGV-HHHXNRCGSA-N 398.631 7.990 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(/C=C/C(=O)O)o2)cc1 587906444 GFYSDSAPJAULSS-JLHYYAGUSA-N 378.811 5.106 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(NC(=O)OC(C)(C)C)c1 587914823 DGHBTOLMGDRVSJ-UHFFFAOYSA-N 375.827 5.235 30 1 GKEF CCCCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O 1857655424 SAYSEBDSPMSTMR-UHFFFAOYSA-N 396.483 5.826 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@@]4C[C@]43CCC6)[C@@]25CC1 2356368392 OJASILCZCPAUQJ-CHTIISJQSA-N 399.622 6.404 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 2356509744 ZAFQHNQHCTVSLI-YUTARFJFSA-N 388.592 5.824 30 1 GKEF C=C(CO)[C@H]1C/C=C(\C)Cc2cc(co2)CC/C=C(\COC(=O)CCC)CC1 15154223 UXAONLIRDJFJAK-WMFBPPSZSA-N 386.532 5.319 30 1 GKEF CC[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 43012056 PEHHQTTXODTRTC-FXASUQJISA-N 384.523 6.061 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)Nc1ccc(OC)cc1 49756962 KEAPPBXJZAYCAF-UHFFFAOYSA-N 391.596 7.725 30 1 GKEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1Oc1ccc(Cl)cc1 169329774 NVIQKHBOANCSLC-UHFFFAOYSA-N 381.906 5.743 30 1 GKEF CCCCCCCCCCCCCCCCOc1c(C)cc(C(=O)O)cc1C 169340478 AOPUMXIJVIHRNU-UHFFFAOYSA-N 390.608 7.862 30 1 GKEF C=CCc1cccc2[nH]c(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)nc12 587196869 ZORFLAWTSUYDGO-UHFFFAOYSA-N 381.483 6.440 30 1 GKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2cccc(/N=N/c3ccccc3)c2)C1 1857632609 BVNYRUFTEDYTMK-NZXNHFJFSA-N 375.472 5.030 30 1 GKEF Cc1ccc(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2ccc(C)cc2)cc1 2356318396 MGKSITSDMULOBZ-UHFFFAOYSA-N 394.474 5.674 30 1 GKEF CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)C1=CC(=O)[C@](C)(O)O1 2356798544 SQFWAARIQWJLTA-UJNGOAIISA-N 388.548 5.295 30 1 GKEF N#Cc1c(N)nc2c(c1-c1ccc(Br)cc1)CSc1ccccc1-2 31908713 FGOZPTYFVGCLDW-UHFFFAOYSA-N 394.297 5.238 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C=C/C1=CC(=O)O[C@@H]1O 40393109 JFXRRRSBGSPRCO-BPFTWIFTSA-N 384.560 5.870 30 1 GKEF CC(=O)OC/C(=C\c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1 103275506 BSAWZSUIMLZPJQ-RIYZIHGNSA-N 383.658 5.476 30 1 GKEF CC(C)(C)c1cc(/C=C/C(=O)c2cccs2)cc(/C=N/c2nccs2)c1O 169345847 WXDFPILKAONVTQ-IFYJTALQSA-N 396.537 5.854 30 1 GKEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)[C@@H](C2)C3=O 587426773 FRXOVHQUOACQRK-AWCXEYNZSA-N 395.458 5.013 30 1 GKEF CCCCCCCCC[C@]1(CCCCCC)c2ccccc2C[C@H](C)N1CCC 963244948 YLQVLWIJISJGEK-LBNVMWSVSA-N 399.707 8.650 30 1 GKEF C=C(C)/C=C/C[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857554858 JLJVIEXZXKXNAZ-CBZUQNHKSA-N 390.479 5.705 30 1 GKEF CCCCCCCC[C@H](CCC(C)C)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356382317 WBVOPPNHGZQOGS-FGZHOGPDSA-N 390.612 7.019 30 1 GKEF CCCCCCC[C@H]1Cc2nc3c(nc2CN1)C[C@@H](CCCCCCC)NC3 85847092 IKZOWLBWGIFDDU-BGYRXZFFSA-N 386.628 5.226 30 1 GKEF biogenic CCCC[C@]1(Cc2ccccc2)CC(=O)C([C@@H](CC)c2ccccc2)=C(O)O1 100785353 ZHXRIUAIPNJSJD-OFVILXPXSA-N 378.512 6.111 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169670780 WQMRPCPDTDGHQH-HMFFIGPNSA-N 389.326 5.872 30 1 GKEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(Cl)cc1 299872421 NLQJDDJDOBWRBD-UHFFFAOYSA-N 376.243 5.034 30 1 GKEF aggregator C(#Cc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)co1)c1ccccc1 586902049 UBXDIENZJYZXKU-UHFFFAOYSA-N 386.414 5.319 30 1 GKEF C#Cc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587366066 QBKWDBDPBGNNRI-UHFFFAOYSA-N 375.427 6.305 30 1 GKEF CCCCCCCCc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962897850 LOZCCZSEUNOLTA-DHLKQENFSA-N 397.534 5.591 30 1 GKEF CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3C#N)nc12 1857549290 GFFUSMPLICHYBP-VOTSOKGWSA-N 383.234 5.509 30 1 GKEF CC(C)(C)c1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)cc1 1857771037 CKHQDRIUIWFXRY-UHFFFAOYSA-N 384.475 5.666 30 1 GKEF N#Cc1cccc(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)c1 28817683 WCDJXTGIOSOIHW-UHFFFAOYSA-N 384.188 5.368 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1C[C@@H](OC(C)=O)c1ccoc1 34525231 XYXTXIACRWPXFQ-BQLVWXCYSA-N 388.504 5.226 30 1 GKEF CC1(C)CCSc2ccc(C#Cc3ccc(-c4nc5ccccc5[nH]4)cc3)cc21 40862196 WYFDRIPOOMGOPZ-UHFFFAOYSA-N 394.543 6.403 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 101965347 VSLXOUKMFWPMKG-RSAFBZAPSA-N 385.510 5.185 30 1 GKEF C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 218928188 ZOPVXVNGASGEIR-FOKLQQMPSA-N 380.275 5.248 30 1 GKEF C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(C)c(O)c3oc12 238763521 QKLLPRUKJRPGQH-UHFFFAOYSA-N 394.467 5.344 30 1 GKEF C=CCc1cccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c12 587195440 HMCZQKUQFDQXFN-UHFFFAOYSA-N 377.488 5.638 30 1 GKEF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587238156 GNOQKUPRBCVPMC-UHFFFAOYSA-N 387.874 5.698 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1ccc(OC)cc1Cl)CC2=O 587463791 ZWNZONSAVRGNKZ-VGOFRKELSA-N 399.874 5.038 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(C)(C)C)c(C(F)(F)F)c1 587914065 VKVXGAQFQHVYPT-UHFFFAOYSA-N 394.820 5.996 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(SCCc2ccncc2)cc1 587919143 HFXTXRFZYXLYFH-UHFFFAOYSA-N 379.912 5.478 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2ccc3c(c2)OCO3)cc1)CCC=C(C)C 653745768 RLGOFWSCNNFTAU-SXKZTFQGSA-N 375.512 7.111 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1cc(O)ccc12 963193204 LMSWTNOVEMVRQD-CLJLJLNGSA-N 380.491 5.095 30 1 GKEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CC 1857645388 YZYVQZMYGVNKEV-DYOAUTNUSA-N 376.504 5.471 30 1 GKEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]34C[C@H](CC[C@H]32)[C@@]2(CO2)C4)C1(C)C 2356767324 ALJVNMJOPJFORR-YVRDLUAPSA-N 386.576 5.676 30 1 GKEF O=C1C(C2=Nc3ccccc3N[C@@H](c3ccc(F)cc3)C2)=C(O)c2ccccc21 4042527 IKZLJRFNFIOBEL-HXUWFJFHSA-N 384.410 5.621 30 1 GKEF biogenic O=C(CCCCC#Cc1ccccc1C(F)(F)F)c1ncc(-c2ccccn2)o1 14979989 SXTIGWLLDKYKLA-UHFFFAOYSA-N 398.384 5.550 30 1 GKEF CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 104071160 PEDVHOKXNPDMGE-UUZBPDLYSA-N 382.504 5.259 30 1 GKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@]1(C)CCC(=O)C=C1C=C3 257517015 PVOXMLZUXQNIHC-BDVKJHLBSA-N 392.627 7.459 30 1 GKEF endogenous,in-man CCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353586 LJCDZXPOHZOLAD-UKILVPOCSA-N 398.518 6.790 30 1 GKEF CCCCCCCCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444533 ULDPKYLNXJUGIV-BWKNWUBXSA-N 386.576 6.902 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](C#N)c1ccccc1)CC2=O 587470607 UKAMDYQQUVZRRI-NVQXNPDNSA-N 397.474 5.513 30 1 GKEF CCCCCCC/C=C\C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604637 XTYGPCSTAKHEFJ-APMWKDNQSA-N 394.511 6.419 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587630111 RYVWGBSONOUUNU-UHFFFAOYSA-N 383.597 5.360 30 1 GKEF C=C1C=C(C)n2nc(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)cc2N1 587906783 SHQZNPJAPNVSSG-UHFFFAOYSA-N 387.870 5.412 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2cc(C(=O)O)oc2cc1OCC(C)C 587907424 MMTHGCUUNUGHQY-UHFFFAOYSA-N 398.842 5.228 30 1 GKEF CCCCOc1cc2oc(C(=O)O)cc2cc1C#Cc1cc(Cl)ccc1OC 587907641 QESJABVEBDPVHL-UHFFFAOYSA-N 398.842 5.372 30 1 GKEF CCCCCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 1772572935 FAGFBUAXIHOREV-UHFFFAOYSA-N 386.624 7.139 30 1 GKEF C=CCC[C@@H](On1c(-c2ccc(Cl)cc2)csc1=S)c1ccccc1 5852271 KWTGPNZAKZACBM-LJQANCHMSA-N 387.957 6.736 30 1 GKEF O=CN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](Cc2ccccc2)[C@@H]1c1ccccc1 28711850 CGRPEQXTGWKEMS-IAXYRLBVSA-N 384.479 5.020 30 1 GKEF CCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC)C1=O 85602889 WCWZMXGLFXUWAG-UHFFFAOYSA-N 392.536 5.577 30 1 GKEF biogenic,in-vitro C=C[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC 137576198 SUKGHHZYOKXZRR-NJVAEHJESA-N 396.659 7.331 30 1 GKEF CCN(CC)CCO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12 299836557 NOXGNFLLBKAQJV-OCOZRVBESA-N 392.568 5.673 30 1 GKEF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cccc(C#N)c2[nH]1 587068627 BJLHHHSXIVVKBB-JZBCCQEESA-N 382.294 6.107 30 1 GKEF CCCCCCCCCCCC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857768951 ZLDVBTLVNJAOTR-JOCHJYFZSA-N 393.522 5.755 30 1 GKEF COC(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356805721 VKMSDGFCLFPMBZ-RYVXGLMXSA-N 384.560 5.500 30 1 GKEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@@](C)(/C(O)=N/c2ccccc2)O3)c1 61904300 NEZCTVMDNBKXMB-QHCPKHFHSA-N 387.439 5.338 30 3 GKEF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1O 82130006 RXZIQQOQHDTPRZ-HXUWFJFHSA-N 395.499 5.214 30 1 GKEF CCCCCCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1 103277679 XTVZCANUWWTQCH-UHFFFAOYSA-N 375.553 5.509 30 1 GKEF Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccccc2Cl)c(C#N)c(=O)[nH]1 103285334 SHNWKEBUQSOANN-UHFFFAOYSA-N 378.859 5.371 30 1 GKEF CCCCCCCCCCC[C@@H](O)[C@H](O)CCCOc1ccc(C(=O)O)cc1 169344876 LXVHOPTUNIEYHG-FGZHOGPDSA-N 394.552 5.187 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(OCc2ccccc2)cc1 200828186 YAEFHCSTGPLOAG-UHFFFAOYSA-N 394.430 5.293 30 1 GKEF CCCCCCCC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 261174035 ULWNKRZBEQGCRF-CDKHZHGBSA-N 384.648 7.885 30 1 GKEF CCc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1Br 586977257 JYWOWQXTGSTMEJ-UHFFFAOYSA-N 394.194 5.445 30 1 GKEF N#Cc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1C(F)(F)F 587063044 LLNSNACGFGBXTE-UHFFFAOYSA-N 388.736 5.429 30 1 GKEF C[C@@H](c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccccc1C(F)(F)F 587097055 GYQBZNKNPQYLNA-MRVPVSSYSA-N 376.275 5.891 30 1 GKEF CCCCCCCCn1cc(CN2C3CCCC2CCC3)c2ccc(OC)cc21 1857635655 FZMNKWNDGXODQJ-UHFFFAOYSA-N 396.619 6.917 30 1 GKEF C/C=C(/C)COc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1 26638983 XNTZPZCWQSHMNB-XFQLMFQHSA-N 384.431 5.562 30 1 GKEF CCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1 43705850 NPFIXBKVMRANIW-UHFFFAOYSA-N 375.597 7.668 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C1\C(=O)O[C@@](C)(OC)[C@@H]1O 137851007 IYVZSZAMCRNRDJ-WWFDOERJSA-N 396.612 6.455 30 1 GKEF CC1=CC(Cl)=C[C@@H]2S/C(=C3\Sc4cc(Cl)cc(C)c4C3=O)C(=O)[C@H]12 150338629 SZKMSCJOTSLWPP-WCVHANHESA-N 395.332 5.532 30 1 GKEF aggregator C=C[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1 238763827 ZAFQHNQHCTVSLI-UYYGQLRPSA-N 388.592 5.824 30 1 GKEF CCCCCCCC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 261174036 ULWNKRZBEQGCRF-FBQKFQKRSA-N 384.648 7.885 30 1 GKEF CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 299822718 CBRQGYAKOWAFDS-UHFFFAOYSA-N 383.875 5.587 30 1 GKEF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)CC1 586880599 NNGHQWGWYVUEPT-SAABIXHNSA-N 391.946 7.219 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(NC(=O)OC(C)(C)C)c1 587909389 QMVCDWSTQHVEST-UHFFFAOYSA-N 393.270 5.144 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)ccc2c1cnn2C(=O)OC(C)(C)C 587911419 SJEBSHIMRLGUDB-UHFFFAOYSA-N 396.874 5.190 30 1 GKEF CCN(CC)c1ccc(C#N)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12 653722496 YCLWGFSLBWGCCZ-UHFFFAOYSA-N 397.910 5.005 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/c2ccc(Cl)cc2)c1)CCC=C(C)C 653739743 JJVLPANQSFLZTN-CKJDORPDSA-N 392.970 8.168 30 1 GKEF CCC=CCCCCCCCCCCCCCCC[C@]1(O)CC(=O)C=C[C@@H]1O 2356420869 QOVKJPVDCVBFJX-DQEYMECFSA-N 392.624 6.425 30 1 GKEF O=C(O)c1cc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)ccc1Cl 33959985 YUEYQNVPRUJWIL-XKCZREFCSA-N 392.842 5.378 30 3 GKEF Cc1cc(/C=C/CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 28108404 GITZAOVDVFBHET-HWKANZROSA-N 380.455 5.379 30 1 GKEF CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1-c1ccccc1 28948367 ORRFNRVDGHNYJJ-UZYVYHOESA-N 386.611 6.064 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 58666184 JPMBLPVHJHQFHR-FGOOLWONSA-N 386.539 6.019 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(C)C 66112200 KAIAWPDNLFZKBM-QXMHVHEDSA-N 379.673 8.109 30 1 GKEF N/C(=N\c1cccc2ccccc12)SCC(=O)c1ccc(Br)cc1 68583966 NSOHCRMJACOHQT-UHFFFAOYSA-N 399.313 5.165 30 1 GKEF biogenic CN(C)c1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1 71296463 ULJJBXSNFCMXQU-UEBLJOKOSA-N 385.598 5.402 30 1 GKEF CCCCCCCCCCCCCC(C)CCCCCCCCCCCCC 139745692 VJWXANAXOZYNDB-UHFFFAOYSA-N 394.772 11.025 30 1 GKEF CC1(C)OC2=C(C[C@@H]1Sc1cccc(Cl)c1)C(=O)C(=O)c1ccccc12 473105961 VDJREMNYXGITNM-KRWDZBQOSA-N 384.884 5.176 30 1 GKEF Cc1ccc2c(ccc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c32)n1 586910500 PUBZJQKORPLRPK-QHCPKHFHSA-N 391.515 5.069 30 1 GKEF CCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817433 BZWZBCIJURKWPK-MGPUTAFESA-N 384.377 6.694 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(-c3ccccc3F)cc2c1 587916314 HAHBKTHXYMEZHZ-UHFFFAOYSA-N 375.830 6.036 30 1 GKEF N#Cc1ccc2cc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)ccc2c1 1772602132 GWDOQSJJWQFTPZ-UHFFFAOYSA-N 375.431 5.276 30 1 GKEF CN(C)c1ccc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1 1911578666 YJGGOTPXPPBTAJ-UHFFFAOYSA-N 395.505 7.203 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356284917 XFPWUGLDJACLNZ-CMELOEFMSA-N 396.659 7.763 30 1 GKEF O=C1C=C(c2ccc3c(c2)oc2ccccc23)C[C@@H](c2ccc3c(c2)OCO3)C1 36382262 MYKWHYIJOLCOCA-GOSISDBHSA-N 382.415 5.845 30 3 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 19928517 QNMPJSLCIHOZTD-NZUAUAIRSA-N 399.537 5.575 30 1 GKEF CC(C)(C)CC(NC(=O)Nc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F 68574984 GPCFUGXSHSKWKI-UHFFFAOYSA-N 392.290 5.386 30 1 GKEF biogenic CC#C[C@@H](CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 71332595 KJKPJGXGFQYFKV-LBPRGKRZSA-N 383.753 5.128 30 1 GKEF C=C[C@H](c1ccccc1)[C@H]1C(=O)C[C@@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O 169715001 LBWLQGVPLIAHKC-WUUJFSMWSA-N 388.507 5.260 30 1 GKEF CC1=CC(=O)[C@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@@]32C)c2c1ccc(C)c2O 299867613 QJOJZCFVMYSSFY-YDEYUWIPSA-N 382.544 5.158 30 1 GKEF O=C(/C=C/c1ccc(Br)cc1F)c1coc2cc([N+](=O)[O-])ccc12 587280268 QMWNUDQFFJYEKB-QHHAFSJGSA-N 390.164 5.139 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3cccc(C#N)c3)c1O)CC2=O 587466662 AUWBLZVTCCAPLI-QHCPKHFHSA-N 399.446 5.295 30 1 GKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc3ccccc23)cc1 1857559945 PIFGRHVSOBQQFB-WUKNDPDISA-N 399.453 5.581 30 1 GKEF CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2 2356477008 UFUYLMBCDWVANM-UHFFFAOYSA-N 390.479 5.687 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)C(C)=C[C@H](C)CC 2356582431 HUBNTOCYINXDKX-JLHGSKIFSA-N 386.576 6.207 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC=C4[C@@H]3CC[C@]12C)C(C)C 2356799574 UOWIXNACENDTIV-GWMUVQOMSA-N 382.632 7.085 30 1 GKEF Cc1[nH]c2ccccc2c1CC/N=C/C1=C(O)C[C@@H](c2ccc(F)cc2)CC1=O 4656371 PWBNELBDXSKLFE-OXVLKEGXSA-N 390.458 5.188 30 1 GKEF CCCCCCCCCCCCCC(=O)N(C)[C@H](C)[C@H](O)c1ccccc1 43640854 JJXAYYULYPABQU-QPPBQGQZSA-N 375.597 6.268 30 1 GKEF CCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 58569351 BNUXTDGKOZEKSI-PESMWXFUSA-N 386.576 5.565 30 1 GKEF Nc1c(F)c(F)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F 587136785 MXJUYJYWGBSZFS-UHFFFAOYSA-N 399.216 5.267 30 1 GKEF C=CCc1c(-c2ccco2)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587365787 JUVMSBSYLNQQFA-UHFFFAOYSA-N 381.431 6.645 30 1 GKEF O=C(O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc(F)c1 587625191 BJTJJSXMFZGDES-UHFFFAOYSA-N 391.242 5.710 30 1 GKEF OCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(F)cc1 587625377 GTNYQDMOZJSNGC-UHFFFAOYSA-N 377.259 5.504 30 1 GKEF CCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813081 MVESGHDNGTWVLU-HRAATJIYSA-N 398.404 6.868 30 1 GKEF CCCCCCCCCCCCCC(=O)Nc1ccc(CC(=O)NO)cc1 1772617488 YYNXXUPRLFHVIX-UHFFFAOYSA-N 376.541 5.374 30 1 GKEF C=C1CC[C@](C)([C@H](C)CC(C)=O)[C@]12CCC1=C2CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 2356429244 PFCNVQZQCYFITI-IVGVGECZSA-N 396.615 6.840 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356476534 FVSURVHZCJNSAJ-KNQAVFIVSA-N 396.527 5.560 30 1 GKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCCc2ccccc2)c1 27710850 LNTBKBCZRXJPFU-HSZRJFAPSA-N 397.562 5.591 30 1 GKEF CO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)cc3)c2)CCO[C@@H](C)C1 28761131 PKSYYDVTKCWIMK-QJLXOANVSA-N 389.492 5.216 30 1 GKEF CCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 64446880 IGJIEJMLPNRSSA-IBGZPJMESA-N 385.589 6.144 30 1 GKEF CCCCN(CCCC)C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573558 CDUGCPLUECXUBF-UHFFFAOYSA-N 390.290 5.024 30 1 GKEF biogenic CCCCCC[C@H]1O[C@H](OC2CCCCC2)C=C(CN2CCCCC2)C1=O 103191286 IDCRWZBPBLXMCV-YADHBBJMSA-N 377.569 5.012 30 1 GKEF C[C@@]12CCC(=O)C=C1C=C(Cc1ccc(N)cc1)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253633287 KIOCIZQSIWLMRI-LSQOFAOZSA-N 389.539 5.059 30 1 GKEF CCCCCCC/C=C\Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587100088 ZVYXFMTWSVEFGM-KTKRTIGZSA-N 383.535 7.214 30 1 GKEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)CC2=O 587463651 CCLQHLVFTXYJFI-LPHOPBHVSA-N 389.373 5.005 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1cc(C#Cc3ccccc3)cs1)CC2=O 587495032 OSBITSSPGDCPRE-JOCHJYFZSA-N 388.488 5.513 30 1 GKEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356678589 LJNASASDNLCNOS-WDBPTZQDSA-N 394.643 7.395 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1nnc2ccccc21 13643061 DLFRRIAKGPWBHJ-COKZPPKWSA-N 387.527 5.414 30 1 GKEF CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCCCCCOC(C)=O 59725408 LWTBVVYDHCHHOE-HYPSEFPRSA-N 398.631 7.869 30 1 GKEF Cc1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1 95602932 CZZWJTJETSXJCE-HXUWFJFHSA-N 385.467 5.516 30 1 GKEF CC1C[C@H]2C(=NO)[C@H](C1)[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 101979353 SIQHAUVZUFAKLA-ZUBJVWKLSA-N 389.326 5.872 30 1 GKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 103521006 DDRZEYCFJSWXHB-XXBRTLJISA-N 385.479 5.613 30 1 GKEF C[C@]12C=C/C(=N\O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 141917224 PHQLHINHKJGJOK-FHILXZMESA-N 386.539 6.034 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(Br)sc1Cl 587919249 WFUJMJMPTXEKRS-UHFFFAOYSA-N 376.102 5.420 30 1 GKEF N#Cc1cccc([C@@]2(C3CC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963203046 JPJNIJZZUPDKGE-SXOMAYOGSA-N 389.502 5.335 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cccnc32)cc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c2ccccc2)(c2ccccc2)CC1=O)c1ccccc1 6412056 ZVZAQLHSRCHCAG-WNCULLNHSA-N 398.502 6.077 30 1 GKEF CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1SC)c1cccc2ccccc12 28865705 UKJBHLYMJLKGGB-IFMALSPDSA-N 375.493 5.396 30 1 GKEF N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1C=CC[C@H]1CN3 40394978 GYTVLVTWNDQJMO-GUYCJALGSA-N 380.373 5.136 30 1 GKEF C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(C(=O)O)C2 40872759 UWGUULIXNRVGEV-UUJQYYJQSA-N 376.537 5.219 30 1 GKEF CSc1ccc(Oc2cc(/C(=N/O)N[C@H]3CCc4ccccc43)ccn2)cc1 72185315 OSPHCPPNHIJVJB-FQEVSTJZSA-N 391.496 5.009 30 1 GKEF CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNCCC)CC3)s2)s1 85592366 WVZPLMAMFBALPX-UHFFFAOYSA-N 385.598 5.837 30 1 GKEF biogenic,in-vitro C=CCn1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c(C#N)c1=O 96935444 RNUIDCVHWHYOSC-UHFFFAOYSA-N 381.262 5.547 30 1 GKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507023 QGLITEMMJQJCAV-MHZLTWQESA-N 393.486 5.985 30 1 GKEF Cc1ccc([C@]2(CCCC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587567748 AAIHYZSPSWMECJ-DHLKQENFSA-N 399.446 5.252 30 1 GKEF CCCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820045 OICJRMZSOFQCFQ-KGNYUODQSA-N 396.388 6.860 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(OC)c1 587902531 XZIGMKALUUWAJY-UHFFFAOYSA-N 387.863 5.104 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCC[C@@H](O)C(=O)O 2356599319 UFOOFOUFKSIFCD-HSZRJFAPSA-N 382.629 7.420 30 1 GKEF O=C(O)C1([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)CC1 1647037 FCDCUSDGQAIYBQ-UHFFFAOYSA-O 392.478 5.549 30 1 GKEF COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(C#N)cc2)cc1 27194922 YAHFHYLVLCVDIT-JWQCQUIFSA-N 396.490 5.294 30 1 GKEF C=C1[C@@H](Cc2cc(OC)c(Br)cc2OC(C)=O)C(C)(C)CC[C@H]1C 49111574 RIEMQEYABCAMNE-MLGOLLRUSA-N 395.337 5.554 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(O)C=CC2=[N+](C)CCCN21 73280603 QNLVGENYRIJSPP-DEOSSOPVSA-N 377.637 5.863 30 1 GKEF O/N=C(\CSc1ccccc1-c1ccccc1)c1cc(Cl)sc1Cl 95572192 QOSJJOUIUTVXNY-RCCKNPSSSA-N 394.348 6.693 30 1 GKEF C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccs1 100703341 QUNQSGUEYMBLDV-OAHLLOKOSA-N 399.541 5.372 30 1 GKEF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCS 147664403 NCEJSVACWMDNJW-KUBAVDMBSA-N 387.633 6.510 30 1 GKEF CCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403613 PDKPCNNGCTYUBV-VWLOTQADSA-N 379.544 6.579 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587745019 IZBNPFLAHVSBPO-IOKPOUQPSA-N 387.256 5.819 30 1 GKEF C=C(C)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788744 AAKXMHQWBIWFNJ-RNODOKPDSA-N 390.296 5.167 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356636802 VZCFBGNRAIJPLH-BGNUXCDESA-N 396.659 7.763 30 1 GKEF CC(C)=CCc1cc(C(=O)C=Cc2ccccc2)c(O)c(CC=C(C)C)c1O 2356726233 ITNWMWFHXYZVLD-UHFFFAOYSA-N 376.496 6.011 30 1 GKEF CCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCCCCCCC(=O)OCC 66103823 PIJCEZOSZITTQT-NHCUHLMSSA-N 384.601 6.551 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCCCC)[C@@H]2CC[C@@H]1C3 103210627 NGNXJOVEWBOYAW-UXCSNPRTSA-N 385.636 6.652 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1 103993659 NQKCWMZZDDYMNU-HBFAPYFHSA-N 381.516 5.647 30 1 GKEF C=CC(C)(C)c1cc2c3c(c4c(c2oc1=O)C(C)(C)[C@@H](C)O4)C=CC(C)(C)O3 197915774 QUZACGWZODBDEK-CYBMUJFWSA-N 380.484 5.499 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4ccccc4F)c3)nc2c1 587148712 FGRZHXZXUFTDQR-UHFFFAOYSA-N 392.231 5.670 30 1 GKEF N#Cc1cc(Cl)c2[nH]c([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2c1 587150597 MIYVEYHQFMDQIL-FQEVSTJZSA-N 395.796 5.535 30 1 GKEF N#Cc1ccc([C@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587503182 DHODIEVFOMURLU-SANMLTNESA-N 397.449 5.485 30 1 GKEF CCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817288 BGSHAMAGIBSLDO-LPHOPBHVSA-N 398.404 7.084 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1COc1cccc(C=O)c1 587901744 PZILKJDMDHOESZ-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF COc1ccc(Cl)cc1C#CCc1c(F)c(F)c(C(F)(F)F)c(F)c1F 587913966 QTTXLBJPIANNBA-UHFFFAOYSA-N 396.689 5.518 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2ccc(F)cc2c1O 587915008 QBSJHFAVWJRSII-UHFFFAOYSA-N 395.739 5.160 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnc(Cl)cc1Cl 963196562 XHMFHOKSMSJBTO-IFMALSPDSA-N 394.305 5.601 30 1 GKEF CCCCCCCCCCn1cc(CSc2ccccc2C(=O)O)nn1 1857546241 CGXIODXBQYSFHR-UHFFFAOYSA-N 375.538 5.409 30 1 GKEF COc1ccc(/C=C2/CN(C)/C(=N/c3ccc(C(F)(F)F)cc3)S2)cc1 1857574565 MQWOSDAXZMHOBO-ZEWFKVHTSA-N 378.419 5.421 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)OC)COC(C)=O 2356452107 FALZOOWSJAQSFX-MZKRTTBSSA-N 376.537 5.228 30 1 GKEF CC(C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519618 JJMODZRVBRGXDA-JINYOXALSA-N 384.604 5.954 30 1 GKEF CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@H]1CCCCCCCCCC(=O)OC 2356669677 JSWYFKIISCJFEZ-OFNKIYASSA-N 380.569 5.517 30 1 GKEF CCCC(=O)C(=C(O)[C@H](C)[C@H](C)C(C)C)c1cc(Br)ccc1CC 2356707280 OTXYDKNZSWDTMT-HUUCEWRRSA-N 395.381 6.578 30 1 GKEF CC/C=C/CCOc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1 26579433 TYQVSSVHCNKLNT-ONEGZZNKSA-N 398.458 5.952 30 1 GKEF N#Cc1cnc2cc3cc(O)c(O)cc3cc2c1Nc1ccc(Cl)cc1Cl 27430282 IMTDSAOLKUUEST-UHFFFAOYSA-N 396.233 5.721 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@H](c1ccc2ccccc2c1)c1cccc2ccccc12 28865629 KIQFYXQRTULPSW-LOSJGSFVSA-N 379.459 5.828 30 1 GKEF O=C1/C(=C/c2ccccc2C(F)(F)F)CC/C1=C\c1ccccc1C(F)(F)F 40916347 HPGPUHUSEBUKMO-JOBJLJCHSA-N 396.330 6.554 30 1 GKEF CC1=C(C(=O)O)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95578504 MDWGQNDXBJQGLJ-QFIPXVFZSA-N 387.479 5.042 30 1 GKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccc(C(C)C)cc1 103201667 QOSOQRIBJMPGGC-IIPABWNSSA-N 396.527 5.279 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C/C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 169293345 CLNOLKVURQCKGV-NQBRMVBISA-N 388.548 5.330 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccccc1 200823680 OGBHQKIISHMRQF-UHFFFAOYSA-N 394.430 5.293 30 1 GKEF CC(C)=CC[C@@]1(C)CCc2c(O)cc(C(=O)/C=C/c3ccc(O)cc3)cc2O1 238767937 NNMNGKCXWZGNIF-OKHPUOTASA-N 378.468 5.434 30 1 GKEF CCCCCC/C=C\CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279712 PCMKANQHQHYQGD-FPLPWBNLSA-N 399.531 7.781 30 1 GKEF CCC(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625970 OHJVWRQGQAYXHL-UHFFFAOYSA-N 377.206 5.817 30 1 GKEF C=C1C=C(C)CC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1OC(C)=O 13755711 SWJKQYBPSVCQOG-INIZCTEOSA-N 393.321 5.474 30 1 GKEF N#Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F 28710974 SAIBQXSSSPUXRN-UHFFFAOYSA-N 381.332 5.180 30 1 GKEF CCN(CC)C(=S)SC(C(=O)c1ccc(C)cc1)=C1SCCS1 29240144 CIQTUQWPVZRJAE-UHFFFAOYSA-N 383.629 5.187 30 1 GKEF Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1 66074667 DYUXXJFDJNQXEK-GORDUTHDSA-N 385.630 5.255 30 1 GKEF Cc1ccc([C@@H]2C[C@@H](c3cccs3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172217 RXZDXTGOHNWEQJ-OALUTQOASA-N 386.472 5.478 30 1 GKEF CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)cc2Cl)c(C#N)c1=O 84670673 PWNQQNJVGHVEHG-UHFFFAOYSA-N 393.874 5.336 30 1 GKEF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)CO 145446032 JQVNCYNADFKYNN-LKODNMENSA-N 384.560 5.195 30 1 GKEF C=C[C@H](C)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 152917361 BKKZEVRYIWEPSO-YQUZXROPSA-N 398.675 7.411 30 1 GKEF O=CCCc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1F 586988790 QRXKYOQAKDQCIA-UHFFFAOYSA-N 397.405 5.089 30 1 GKEF O=[N+]([O-])c1cc(F)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587160342 PFTYNHLIAWQBHG-UHFFFAOYSA-N 393.218 5.315 30 1 GKEF N#Cc1cccc(-c2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502936 GRJWUPCYDQFIFY-RUZDIDTESA-N 379.459 5.811 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(C3CCCCC3)o2)c1 587905372 SDYRFTUFROHOON-UHFFFAOYSA-N 392.886 5.846 30 1 GKEF CC(=CCCC1=CC(=O)OC1)CCC=C(C)CC[C@]1(C)C(C)=CC(=O)C[C@@H]1C 2356715966 YFWMEDZWYWYPFS-SQJMNOBHSA-N 384.560 6.264 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1O 15216768 UETBQDPDIVULOK-DKVGIESQSA-N 392.495 5.935 30 1 GKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 38966786 RLFTZYOYELHUIM-DPAQBDIFSA-N 384.648 7.309 30 1 GKEF CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1 102926551 RGDROPLWZAWNIU-NXCJTGRQSA-N 378.468 5.211 30 1 GKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 103583945 GEWHNZBWYHRSET-UQNFDQQLSA-N 385.529 5.416 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 118930101 XRCIYJJTNSAVKA-VLZIURCTSA-N 387.564 5.691 30 1 GKEF CCCCCCCCCCC/C=C\C/C=C/CCCCCCCCCCCC 238776994 DAHSVKLBJOEDAN-FFAKGCBQSA-N 390.740 10.721 30 1 GKEF C=C1CCC[C@]2(C)CCC(c3cn(-c4cccc([N+](=O)[O-])c4)nn3)=CC[C@@]12C 299868557 RTIFRKIJZWUYFP-YADHBBJMSA-N 378.476 5.496 30 1 GKEF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587151105 QBQLQWVZAIYGMI-ZETCQYMHSA-N 393.262 5.030 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)C=CCC(=O)OC 1857622850 XFVGFGDOAUASPM-FDDCHVKYSA-N 393.483 5.062 30 1 GKEF 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394.898 5.771 30 1 GKEF N#Cc1ccc2c(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)coc2c1 587278623 UKYHWCHIQVWLJN-UHFFFAOYSA-N 397.274 5.767 30 1 GKEF CCCc1c(O)ccc2c1OC1(CCC(C#N)(c3ccccc3F)CC1)CC2=O 587468474 VJBXJUZETZYWMX-UHFFFAOYSA-N 393.458 5.223 30 1 GKEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCCCN1CCCCC1 1772579957 YVIJLMUVUQNUJG-WYMLVPIESA-N 393.527 5.236 30 1 GKEF N#Cc1ccc2[nH]c(C3CCCCC3)c([C@H](C[N+](=O)[O-])c3cccs3)c2c1 1857560365 YDNABZMCIKOJTQ-QGZVFWFLSA-N 379.485 5.557 30 1 GKEF CCCCCCC[C@H](O)CC/C=C\CCCCCC(=O)n1nnc2ccccc21 1857750914 VUSQAUGHINVUTG-AVKJRPAMSA-N 399.579 6.080 30 1 GKEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@@H]12 2356461875 WUBUECYUBZMXMP-PLRQQYSUSA-N 396.571 5.500 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]2[C@@H]1CCC1=CCC[C@]3(C)[C@@H]1[C@H]23 2356478200 VQEQYVIBFQYGFX-YMGDANNSSA-N 382.588 6.487 30 1 GKEF CC1=N[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC1 2356490533 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C=C1C[C@H](OC(C)=O)/C=C(\C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@H]1CC2(C)C 238739393 UROUQCIZHRJMJV-OCOBNSFYSA-N 382.500 5.102 30 1 GKEF Fc1c(F)c(F)c(/C=C\c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(F)c1F 587134878 PUGSZJJJHJGLJD-UPHRSURJSA-N 380.650 5.360 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1 587904223 FLOYUMGMLZREFK-OAHLLOKOSA-N 385.891 5.334 30 1 GKEF CSc1cccc(N2C=CC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)C2=O)c1 957849892 BKXJYROYJHZVIE-MRXNPFEDSA-N 392.307 5.004 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O 2356422382 AYNFEPVYJBGXLS-PCLLFAKXSA-N 396.615 6.408 30 1 GKEF CCCCCC[C@@H]1CC[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C 2356770055 VSQFXSLDSMXLGT-NXMSCROESA-N 387.612 5.322 30 1 GKEF C[C@@H](C(=O)Nc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95579165 MJBNWQUMOVDNBL-OVKKOYPGSA-N 394.474 6.038 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 104081334 BJLFOOAPUDVNHP-CZNCSNNNSA-N 385.510 5.185 30 1 GKEF C=C1C[C@]2(C[C@@H](c3ccccc3Cl)O[C@@H](c3ccccc3Cl)C2)OC1=O 254240969 ZWQMKUQWBAAFDT-KXTWHKPSSA-N 389.278 5.828 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#Cc3ccccc3)cc1)CC2=O 587484489 SHTYFFRKMVSNDQ-RUZDIDTESA-N 382.459 5.451 30 1 GKEF CCCOc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587967533 OMSQNWLEUCHPID-HJWRWDBZSA-N 399.288 5.319 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCCO)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C 2356402102 YLTJBEGVSKACSO-UPUDKECXSA-N 386.620 6.276 30 1 GKEF CC(C)C=C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356487674 IJIMKPWEMDEYNO-HWTWEPNDSA-N 398.631 6.344 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@@H]1CC(=O)C(C)=C[C@H]1O 2356627916 ZYXVLDARKUDRLP-XNMGPUDCSA-N 398.631 7.418 30 1 GKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-n3cncn3)cc2OC)C=C1 43279093 RBGSXCHLVXFZPE-HKWRFOASSA-N 395.551 5.877 30 1 GKEF Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625886 LNDWXJXZAZAFHK-UHFFFAOYSA-N 395.249 6.165 30 1 GKEF 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N#Cc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1 587626800 XPJRKGMISHYDMA-UHFFFAOYSA-N 379.263 5.616 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(-c3cc4cc(Br)ccc4o3)c(C#N)c2c1 587639455 WPEYGMQIZPWKFZ-GFCCVEGCSA-N 393.284 6.729 30 1 GKEF N#Cc1c(N=Cc2cccs2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 1772610497 LDZXPPRXMAXLIM-UHFFFAOYSA-N 394.887 5.024 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2cnccc12 1857544018 WKKSVSYTYNLANI-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF CCC=CCC[C@@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 1857613058 KVOMUTAIUBPIDP-LJQANCHMSA-N 391.305 5.400 30 1 GKEF C=C1[C@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356629089 QEPSIOZSPBOERY-BAYIDGNKSA-N 398.543 5.113 30 1 GKEF C=C[C@@]1(C)CCNc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn21 40865124 GPDAKGFPVLLRHM-FQEVSTJZSA-N 382.389 5.311 30 1 GKEF O/N=C(\NCC1CCCCC1)c1ccnc(Oc2cccc3c2CCCC3)c1 72184984 GYDDARXUXWIJPI-UHFFFAOYSA-N 379.504 5.058 30 1 GKEF Cc1ccc(/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c(Oc2ccc3ccccc3c2)n1 72185346 HANZYHGMJZMCDQ-AWWYYBHASA-N 389.499 5.449 30 1 GKEF Cc1c(Sc2ccc(Cl)cc2)c2c(C#N)c(Cl)ccc2n1CC(=O)O 73162763 YPACYKQXMOHNAV-UHFFFAOYSA-N 391.279 5.364 30 1 GKEF S=C(N/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccccc1 73220709 XVEVZWNZGQVRKC-HYARGMPZSA-N 381.888 5.453 30 1 GKEF CCCC[C@H](CC)C[C@@H](CCCCC(=O)NO)CC(=O)Nc1ccccc1 95558554 PHPVFHDMAAPRFZ-RBUKOAKNSA-N 376.541 5.304 30 1 GKEF N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(F)c(F)c3)CC2)cc1 103303234 LCQMERCOLHHNJX-UHFFFAOYSA-N 390.437 5.039 30 1 GKEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc12 169721902 YOZFEKPPAGCENU-MEKIYTOJSA-N 392.458 5.471 30 1 GKEF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(C#N)cc2[nH]1 586981372 AQCIXPLSPXFBBC-INIZCTEOSA-N 382.305 5.569 30 1 GKEF Fc1cc(F)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587110356 SBTPXKYBJMHRPA-UHFFFAOYSA-N 380.238 5.470 30 1 GKEF CCCc1c(O)ccc2c1OC1(CCC(C#N)(c3ccccc3)CC1)CC2=O 587471128 ZUQSDYKBGGFEKB-UHFFFAOYSA-N 375.468 5.084 30 1 GKEF CCCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821160 SRTLURTWSBRZMQ-HRAATJIYSA-N 398.404 7.084 30 1 GKEF CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 653897391 ADHMNAODOVONMA-NRFANRHFSA-N 377.484 5.179 30 1 GKEF COc1cc2c(cc1OC)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)N(C)[C@@H](C)C2 962642581 WASQGRKNNPIQJO-MRDQGFSESA-N 398.506 5.208 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2ccncc12 1857569409 JYSNJUQXTARCMO-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356490064 VMXMLOFNEQBYHM-XUBINDJISA-N 398.631 6.344 30 1 GKEF CCCCCCCCOC(=O)c1cc(/C=C/c2c(Cl)cncc2Cl)on1 49694481 YNPRPGSETFLPHD-CMDGGOBGSA-N 397.302 6.064 30 1 GKEF CCCC1=C(OC)C(CCC)(CCC)[C@H]2OC(c3ccccc3)=CC(=O)C2=C1O 53175321 GIYALFMTEVRGBE-DEOSSOPVSA-N 396.527 6.108 30 1 GKEF CCO/C=N/c1c(C#N)cc(-c2ccc(Br)cc2)n1-c1ccccc1 64454432 MDZGXUKRMHHYMN-OEAKJJBVSA-N 394.272 5.475 30 1 GKEF CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](C=O)CC[C@H]21 95604397 PFXQODKAWDAKED-PKAGYVRZSA-N 394.555 5.730 30 1 GKEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 169308675 CCZFRRDGJIMVHP-LLJTXKDBSA-N 390.564 5.618 30 1 GKEF O=CN1[C@@H](c2ccccc2)C/C(=N\O)[C@H](Cc2ccccc2)[C@@H]1c1ccccc1 169363499 CGRPEQXTGWKEMS-GSKFOGMNSA-N 384.479 5.020 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN 196047428 UPELLLIBACSATB-UHFFFAOYSA-N 383.665 5.384 30 1 GKEF COc1ccc(C(=O)/C(=C/C2CCCCC2)CN(C)C(=O)c2ccccc2)cc1 299855100 BAAOYKAKLZWNNI-OQKWZONESA-N 391.511 5.157 30 1 GKEF COc1cccc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c(Cl)c2)c1 587052297 NAYHVAPYYGOKQZ-UHFFFAOYSA-N 394.261 6.084 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(CC)CCC#N)cc1C)CC2=O 587469924 QDLQHFAAVAGALQ-HSZRJFAPSA-N 392.499 5.100 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 2356621704 NKADAHGDGPLCME-FYSMJZIKSA-N 396.483 5.405 30 1 GKEF C=C1[C@H]2[C@H]3CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@]54C)[C@@H]3CC[C@@]2(C)CC[C@H]1C 2356681340 QMCCQMFQNJDAHG-OTKOBSCVSA-N 398.675 7.245 30 1 GKEF N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccc(Cl)cc1 28567395 QXCPLFIQRSHLDH-UHFFFAOYSA-N 397.290 5.532 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1nc2cccc(C)c2o1 42850920 XCVHITKETZMTSY-KHPPLWFESA-N 383.576 7.966 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCO[C@H](C(C)=O)[C@H](O)CO 43226634 JVZYCRIMJHGJCC-SFWMKUFASA-N 384.601 5.351 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2Cc3ccccc3C2)cc1 72180513 IPHLOZYTWGGARM-FLFQWRMESA-N 391.496 5.056 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)N(C)c3ccccc3)cn2)cc(C(C)C)c1 72185361 XRMKPCOCICONCK-BZZOAKBMSA-N 375.472 5.578 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3)c2O)O1 95589616 CULJPUWLFNIKRJ-ZQDAFOGCSA-N 392.470 6.338 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3CC[C@@H](C3)C[C@@]12N1CCCCC1 169345565 RQLHHNKVFUWONJ-TZOBERNZSA-N 397.562 5.841 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cccs3)C[C@]21C 253636845 VXJUEZQVBUJYLC-QZVVCZJMSA-N 378.537 5.012 30 1 GKEF Cc1ccc([C@H](C#N)[C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963192201 IWVVQXSFHKVUKM-JIMJEQGWSA-N 377.491 5.466 30 1 GKEF CCC[C@]1(c2cc(N)ccc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208424 TUMVCHITFPEHHF-RRPNLBNLSA-N 395.550 5.744 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC=C(C(=O)OC)CCC=C(C)CCC=C(C)CC1 2356460293 PGOTWOCCQOQZSJ-DEOSSOPVSA-N 384.604 7.642 30 1 GKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C 2356583072 IBLOZCAKIPITHP-LMWYVFHESA-N 396.659 7.619 30 1 GKEF C=C(c1ccccc1)[C@@]1(O)CCCC[C@H]1NC(c1ccccc1)c1ccccc1 1613229 JHDLRFWEWSYBQD-VPUSJEBWSA-N 383.535 5.753 30 1 GKEF CCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)O 86040287 CNSUGAOPCQLYKZ-HJWRWDBZSA-N 380.657 8.839 30 1 GKEF C=C1CC[C@H]2C[C@@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C/2C 169293335 GSGDDCHLPXMRAC-QQFDNAGASA-N 382.500 5.372 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C2=COc3ccc(C)cc3N2)cc1 587906414 FAJZQLBQYIIZRU-UHFFFAOYSA-N 387.866 5.860 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc2sc(S)nc12 587914033 TYLIQFVDGVZSTJ-UHFFFAOYSA-N 399.846 5.666 30 1 GKEF C=C(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356482973 CRXJXSWSYYZWJX-WDBPTZQDSA-N 394.643 7.539 30 1 GKEF CCCCCCCCCCCCc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O 43569651 UGQAYCCOMXHQOM-BUHFOSPRSA-N 396.571 7.437 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(F)c1 43706083 AXUOXSVNLKEWDT-UHFFFAOYSA-N 379.560 7.417 30 1 GKEF O=C(CCCCCCC(=NO)c1ncco1)Nc1cccc(-c2ccccc2)c1 299816021 OLUXROHNQRNJJI-UHFFFAOYSA-N 391.471 5.499 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)C(F)(F)F)cc1 587912376 GGQZUPXHRIARAE-UHFFFAOYSA-N 376.708 5.282 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356796861 NOONDVRROUAQGE-OLEXLBFDSA-N 396.615 6.264 30 1 GKEF CCCC[C@@H](CC)C(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 33855482 SOSVWGVOLPLCIV-MRVPVSSYSA-N 383.102 6.294 30 1 GKEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=O)O[C@@H]1O 35967635 YFUNKUDHWJXNSX-QLFVVWFLSA-N 384.560 5.559 30 1 GKEF Fc1ccc(/N=C2/c3ccccc3/C(=N/c3ccc(F)cc3)c3occc32)cc1 53298972 DOEDIQOYDYWDCR-YNQDYZLWSA-N 384.385 6.209 30 1 GKEF CCCC[C@@H](CC)COC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574275 KQGYDCHGAWIEAB-MRVPVSSYSA-N 376.259 5.419 30 1 GKEF biogenic Cc1cc(C)c(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)c1 68574326 HHMNENDULQHQBF-UHFFFAOYSA-N 382.222 5.191 30 1 GKEF biogenic O=C1C=C(Nc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)c2cccnc21 100950039 KWMPGPKUHGIGRE-LHLOQNFPSA-N 394.261 5.702 30 1 GKEF O=C(NO)[C@@H](c1ccccc1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 299863915 QFLNIPWNRHTQNI-QHCPKHFHSA-N 392.458 5.625 30 1 GKEF Cc1ccsc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379484 YHDJVIJHHZUBRU-UGKGYDQZSA-N 393.439 5.069 30 1 GKEF Cc1c(C(=O)/C=C/c2ccc(F)cc2)cc2cccn2c1C(=O)c1ccccc1 1857774370 LSTYOJIFWQEMPS-SDNWHVSQSA-N 383.422 5.514 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 2356488001 VFFCJVAKVAWFMA-GYCJOSAFSA-N 396.483 5.405 30 1 GKEF CC1=C(C(=O)CC(C)C)O[C@H](CC(=O)c2c(C)cccc2O)[C@@H]2[C@@H](C)CC[C@H]12 2356585342 MNVFRLHRNDUNBN-VYOKXSSZSA-N 384.516 5.224 30 1 GKEF CC(C)CC=C[C@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13 2356690884 ORSRTURWDPWBAG-QYQOFFCXSA-N 396.615 6.362 30 1 GKEF CCCCCCCCC=CCCCCCCCC=C1C[C@@](C)(CO)OC1=O 2356774705 CLXWJGFIWMDDFW-DEOSSOPVSA-N 378.597 6.648 30 1 GKEF N#Cc1c(Cl)c(C#N)c(Nc2cccc(C(F)(F)F)c2)c(C#N)c1Cl 3607215 IEQIOFRPNYRNQJ-UHFFFAOYSA-N 381.144 5.371 30 1 GKEF CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 31900221 SKSSZZCUVRWMLJ-OQBVVFBKSA-N 377.328 5.822 30 1 GKEF CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2ccccc21 43241793 IMWDCXMZPGOKAE-UHFFFAOYSA-N 381.520 5.111 30 1 GKEF CCCCCCCCCCCCCC[C@@]1(CC(C(=O)OC)C(=O)OC)CO1 43799375 CJUXYWMHYRFKSN-JOCHJYFZSA-N 384.557 5.199 30 1 GKEF O=C(O)CCC/C=C/CCC#C/C=C/CC/C=C/C#C/C=C/Br 85639196 JFAYTECQXPFGEC-GZNNBFHFSA-N 375.306 5.386 30 1 GKEF CCCCCCCCCCC[C@H]1O[C@@H]1CCCOc1ccc(C(=O)OC)cc1 169340470 LPLWUWGAIYQDHA-DHIUTWEWSA-N 390.564 6.321 30 1 GKEF COc1ccc(C(=O)/C(=C/C2CCCCC2)COC(=O)c2ccccc2)cc1 299855925 CAMCVYYXBQYEDA-LTGZKZEYSA-N 378.468 5.242 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccccc3-c3nc4ccccc4s3)coc2c1 587279489 JOXRTUPUVLLTPS-UHFFFAOYSA-N 380.428 5.812 30 1 GKEF N#CC[C@]1(c2c[nH]c3cc(Cl)ccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587497702 FUBDYJQEQJLSCT-HSZRJFAPSA-N 390.870 5.474 30 1 GKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507853 TYLXFDPMAJSWLN-HHHXNRCGSA-N 393.486 5.655 30 1 GKEF Cc1c(-c2ccc(F)cc2O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c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c1c[nH]c2ccc(Nc3c(C#N)cnc4sc(-c5ccccc5)cc34)cc12 29046700 VZSWCBTUEKZCAP-UHFFFAOYSA-N 380.476 6.368 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O 85846891 YDMWRMAVZBIYIS-MLAGYPMBSA-N 394.599 7.547 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCC[C@H](O)C(=O)O 102183947 UFOOFOUFKSIFCD-AXKWSIDASA-N 382.629 7.420 30 1 GKEF in-vitro CCCCC[C@@](C)(O)/C=C/C1=C(C/C=C\CCCCCC(=O)O)C(=O)CC1 238773689 NWIKBGYADOTXFL-HIAQCAOISA-N 376.537 5.515 30 1 GKEF CCCCCCC[C@@H](O)CCCCCCC/C=C/[C@H](O)C[C@H]1CC=CC(=O)O1 473122945 KAEZJRFEUHJZBA-NOLQKYDESA-N 394.596 5.617 30 1 GKEF C/C(=N\N=C1\S[C@@H](c2ccccc2)C(=O)N1C)c1ccc(Cl)c(Cl)c1 473153072 YDTPSQSJIXBDIL-XSASXLCVSA-N 392.311 5.020 30 1 GKEF O=C1C[C@@H](c2cc(C#Cc3ccccc3)cs2)Oc2c1ccc1c2CCCC1 587532663 RLIGEXMSPDXTAM-QHCPKHFHSA-N 384.500 5.733 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1NC(=O)OC(C)(C)C 587908462 WTFJYACPIZSJPD-UHFFFAOYSA-N 393.270 5.144 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(N)cc(C(F)(F)F)cc1C(F)(F)F 587913762 GGYXPUSOOJHNMN-UHFFFAOYSA-N 393.714 5.368 30 1 GKEF Cc1cc(Oc2ccc3nc(COc4cccc(C#N)c4)n(C)c3c2)cc(C)c1N 1857537281 GOCCLUBQLHRHFK-UHFFFAOYSA-N 398.466 5.015 30 1 GKEF CCCCCCCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 1857772759 LGIINPCCICWAHF-UHFFFAOYSA-N 378.560 7.044 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@@H](O)CO 2356342079 HPTOSMWVVSKAGZ-QFIPXVFZSA-N 384.601 5.701 30 1 GKEF CC1=C[C@@H](c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O)[C@H](C(C)C)CC1 2356493642 AFJBDWHCOLAFQN-RBUKOAKNSA-N 392.495 5.795 30 1 GKEF C=C[C@]1(COC(=O)CC(=O)OC)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1 2356672355 GVXYDGQFIDSCSA-LZFFWASXSA-N 388.548 5.228 30 1 GKEF Cc1nc(-c2ccc(Cl)cc2)sc1[C@@]1(C)CC(c2ccc(C#N)cc2)=NO1 13682712 PWTAOSXYEVTLJM-OAQYLSRUSA-N 393.899 5.683 30 3 GKEF CC(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34097801 KGLIARATBBHHHP-ABXCMAEBSA-N 396.615 5.791 30 1 GKEF biogenic CCCCCCCCCCCCCCC[C@H]1CC[C@H](COP(=O)(O)O)O1 43504149 PNJLFRLVISRYPF-VQTJNVASSA-N 392.517 6.125 30 1 GKEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c(C)c(C#N)ccc3o2)cc1 45384696 XRNPRNUNXHEGLC-UHFFFAOYSA-N 397.434 5.001 30 1 GKEF Oc1[nH]c2ccc(Br)cc2c1/N=N\C(S)=N/c1ccc(F)cc1 102687166 PSCATEPWKBMJOU-MRCUWXFGSA-N 393.241 5.476 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1C[C@]23C(C)=C[C@H]1C(=O)[C@]2(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]13 144659794 RENFBQSMEYXGMZ-FRILPNNXSA-N 382.544 5.418 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(OCC(=O)OC)cc1 169336619 CTCKXOKJRLYYAD-UHFFFAOYSA-N 378.553 6.318 30 1 GKEF C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C/2C 195211603 GSGDDCHLPXMRAC-VLCDGAOQSA-N 382.500 5.372 30 1 GKEF N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cc(F)ccc23)cc1 587634399 XLJDNDWHVMRGLS-UHFFFAOYSA-N 380.344 6.531 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccccc1 587646810 KOAVUVRTIXZEGK-QFIPXVFZSA-N 381.435 5.631 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ccc(C)c(C)c1 587901552 IHWQLHGSZNJIFF-UHFFFAOYSA-N 389.882 5.618 30 1 GKEF C=CC(C)(C)C1=C[C@H]2C(O)=C3C=CC(C)(C)OC3=C(C(C)(C)C=C)[C@@H]2OC1=O 2356409996 YVFMELIUBXSICU-HNAYVOBHSA-N 382.500 5.324 30 1 GKEF FC(F)(F)c1cc(Cl)cnc1N/N=C(/c1ccccc1)c1ccccn1 6568030 CTJPCKPVHCXBCQ-XYGWBWBKSA-N 376.769 5.013 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 14927930 CCZFRRDGJIMVHP-SMEDGVMOSA-N 390.564 5.618 30 1 GKEF COc1oc(C/C=C(\C)CCCCCCCCCS)c(C)c(=O)c1OC 35900842 DHJSSVXNRTUOIN-DTQAZKPQSA-N 382.566 5.505 30 1 GKEF CC(C)CCC[C@@]1(C)CCc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 95592437 WWPXNOQUSFFODZ-DRBUTMMVSA-N 379.500 5.593 30 1 GKEF CCC1=C(O)c2c(oc(-c3cnc4ccccc4c3)cc2=O)C(CC)(CC)C1=O 102814835 JUJHMUGDEKHPQD-UHFFFAOYSA-N 389.451 5.175 30 1 GKEF C#CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1 147234108 JLQNOBQROJDOSM-DHQAUSRESA-N 378.600 8.361 30 1 GKEF CC[C@H](C)C[C@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 198908865 OPALVCWJXNLGNO-TWIKWFGFSA-N 395.499 5.211 30 1 GKEF C=C(C)[C@H]1CC=C(C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587365600 HVFYRFCIQNPSFB-LJQANCHMSA-N 381.475 7.123 30 1 GKEF CCCCCCCCCCCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446423 WPTMZKDSMJFNOC-FCHUYYIVSA-N 386.576 6.902 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2C=C(NOC3CCC3)C2)c1 587905303 PLIPZEPDQLFSJC-IBGZPJMESA-N 379.887 5.193 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2cc(F)c(F)cc2F)cc1)CCC=C(C)C 653719119 VIDZVRISVJZEFV-SWDTZWKESA-N 385.473 7.799 30 1 GKEF CCCCCCCCn1cc(CN2C[C@H]3[C@H](C2)C3(F)F)c2ccc(OC)cc21 1857628860 NCVVHXWYIKQDMA-SFTDATJTSA-N 390.518 5.707 30 1 GKEF C=CCCCCCCCCCCCCCCCC=CCCCCCCCC 2356402337 DZRVIJLCWLXRAH-UHFFFAOYSA-N 376.713 10.331 30 1 GKEF CC(C)=CCC[C@@]1(C(=O)O)[C@H]2CCC(C)=CCCC(C)=CC[C@H]1CC[C@H]2C=O 2356458086 HGOFRFROKBOJJV-LCXINAFSSA-N 386.576 6.502 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCCCCC(=O)O 2356584714 QCAVRTSKUQMCEY-UHFFFAOYSA-N 380.657 8.839 30 1 GKEF CCCCCOc1cc2ccccc2cc1[C@@H](O)CC#CCCCC(=O)OC 28528213 YACUEJKKHDKKTC-QFIPXVFZSA-N 382.500 5.179 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1C(F)(F)F)c1cccc2ccccc12 28865687 QSQIOLZIBXSXMS-FPOVZHCZSA-N 397.396 5.693 30 1 GKEF CCCCCCCCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 36080012 OIHQEZCJZGBZER-UHFFFAOYSA-N 382.529 6.091 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2c(F)cccc2C(F)(F)F)C(C)(C)CC[C@H]1O 40848981 WZPVGUGRPQRQOH-HNBNGHOHSA-N 382.397 5.480 30 1 GKEF CCCCCCCCc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1 43300367 WNPMMBFNNSGDRS-UHFFFAOYSA-N 391.555 7.056 30 1 GKEF CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 102182091 IEXIHWCBQMQDHC-BJVJUIIASA-N 392.668 9.005 30 1 GKEF in-vitro CC[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 103284994 XRUMADXUPTWFSN-FYEHFFPASA-N 398.550 6.404 30 1 GKEF CC(C)n1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884695 QJQWMYLHUMVGTN-UHFFFAOYSA-N 399.321 5.239 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OCc2ccccc2)c1 587903840 RBJDAYVYZDKZSA-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 587918961 CSPMZDDCJLYPQL-UHFFFAOYSA-N 395.867 5.808 30 1 GKEF CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1Cc1ccccc1 1772632312 BSKNFIKTIOWYFC-UHFFFAOYSA-N 397.478 5.028 30 1 GKEF C#CCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 2356338342 UXKZOPYFVROQDL-BHDDXSALSA-N 380.569 5.281 30 1 GKEF C=C1CC[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356563943 FWPFWQRXBNBESH-SAUTXQPXSA-N 398.587 5.434 30 1 GKEF CC(C#CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)CCCO 2356706863 WBZDTPSENKZGHB-VWLOTQADSA-N 394.599 6.211 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC 2356859826 TYWACVZIFBZIQZ-GMAHTHKFSA-N 395.628 6.639 30 1 GKEF CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(/N=C3\NCCCS3)cc2)cc1 5691779 NPOWANFXRLTQMC-VGOFMYFVSA-N 378.541 5.594 30 3 GKEF CC/C=C/CCCCCCCCCCCCCCC[C@]1(O)CC(=O)C=C[C@@H]1O 13335574 QOVKJPVDCVBFJX-QVXKUFBMSA-N 392.624 6.425 30 1 GKEF N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCC2 28127625 HSMMZGKRKYEAGW-UHFFFAOYSA-N 398.937 6.320 30 1 GKEF N#C[C@@](c1ccccc1)(c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1 35246406 KMKBUNVVOGGALB-VWLOTQADSA-N 386.926 5.794 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1O[C@@]1(C)CC[C@H]1OC1(C)C 36176631 SNTKYYWYFQNDPP-QYQYHAIPSA-N 398.499 5.013 30 1 GKEF CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)c1ccccc1 85772988 HMNUIWPZZDBRSS-VWLOTQADSA-N 388.636 7.882 30 1 GKEF endogenous,in-man COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)ccc1O 653711597 WJCHNKMIROBFNK-KAVGSWPWSA-N 399.830 5.182 30 1 GKEF CC/C=C\CC[C@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 3965602 KVOMUTAIUBPIDP-LLHWWHOWSA-N 391.305 5.400 30 1 GKEF N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1F 13678263 GXKGSEUULCEOTM-UHFFFAOYSA-N 382.320 5.093 30 1 GKEF N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br 13818529 HPLLRNBZLOBRJZ-UHFFFAOYSA-N 398.651 5.142 30 1 GKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34164739 IBAFJAONJZIYIT-ZRUUVFCLSA-N 398.675 7.555 30 1 GKEF C=C[C@@H]1c2cc(O)c(OC)cc2CCN1Cc1sc2ccccc2c1Cl 36376549 UYSPFCOVFVZCNS-MRXNPFEDSA-N 385.916 5.554 30 1 GKEF C[C@@H](CSc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95574431 BZZVABCIUQCUKN-VEMGOHLESA-N 397.543 7.192 30 1 GKEF CCC(CC)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1 113409671 XJDYHDYZQWWREG-IBGZPJMESA-N 389.539 5.111 30 1 GKEF CC1=C(C(=O)SC(C)(C)C)[C@@H](c2ccc(C)cc2)C=C(c2ccccc2)N1 169322847 ZSGWOJWFYYVXLK-HXUWFJFHSA-N 377.553 6.055 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1=O 238789407 LJTSIMVOOOLKOL-BRXICXMGSA-N 390.564 5.496 30 1 GKEF CCCCCCC/C=C/Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587100089 ZVYXFMTWSVEFGM-MDZDMXLPSA-N 383.535 7.214 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(-c2ccccc2C#N)cc1Cl 587899051 YECIYRKBAQTPCU-UHFFFAOYSA-N 392.285 6.135 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)c2ccccc12 587909936 DMPNIYDPVGWSHD-UHFFFAOYSA-N 377.871 5.040 30 1 GKEF CN1c2ccccc2C(=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)c2ccccc21 1772584524 ROKAIEKBNXEGKC-UHFFFAOYSA-N 397.562 7.098 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)O 2356442203 RQIDQEBURXNDKG-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356442482 DJUDYELITFUXCI-BKBDRGLVSA-N 398.675 7.843 30 1 GKEF C=C[C@@]1(C)C[C@H](CC=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356639960 KGBJJVNKURZCND-FNZWTVRRSA-N 392.539 6.779 30 1 GKEF C=C1[C@H](COC(=O)C=Cc2ccc(O)c(OC)c2)C[C@]2(C)CCCC(C)(C)[C@]12C 2356741691 KWIBQPCBODTZDX-LQGLAIQGSA-N 398.543 5.756 30 1 GKEF O=C(O)CCC(=O)/C=C/CCCCCCCCCCCCCc1ccccc1 14619976 NOKZGHRVTWDCFU-CAPFRKAQSA-N 386.576 6.900 30 1 GKEF COc1cc(OC)cc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c1 29312376 IXYZZHFLAMAGCE-SOFGYWHQSA-N 380.465 5.337 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 33829831 MECHNRXZTMCUDQ-HYXHQGOMSA-N 396.659 7.641 30 1 GKEF in-vitro CC(/C=C/C=C(\C)C(=O)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 34641749 CEXRBBOQMPVHFE-MHQBWBKESA-N 398.543 5.291 30 1 GKEF N#Cc1ccc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc1 82081810 JMPHJLODUXQMMC-UHFFFAOYSA-N 380.329 5.062 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)OC 85913254 BTPZKFURZIERSN-XMMPIXPASA-N 398.672 8.298 30 1 GKEF biogenic C=C1OC(=O)/C(=C/CCCCCCCCCCCCCCCCCCC)[C@@H]1O 203703697 VJDSJBHPTKUESZ-YNXDEVCMSA-N 392.624 7.386 30 1 GKEF C=CCN=c1[nH]c(C)c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)s1 587102728 XGSZPLIMONKHBH-UHFFFAOYSA-N 397.503 5.206 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1OCc1cccc(C(=O)O)c1 587902325 CQAQJGQEWBULHS-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF C=CCOc1ccc([C@H]2NCCc3cc(-c4ccccc4)ccc32)cc1OCC 962659192 BAVYYNUOVAUVKW-AREMUKBSSA-N 385.507 5.552 30 1 GKEF N#CCCCCC[C@]1(c2ccc(C#N)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963103842 LVCSVCHCZUGZOR-NOZRDPDXSA-N 387.502 5.436 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CCC(C)=CCCC(C)=CC[C@H]1CC[C@@H]2C=O 1857626643 HGOFRFROKBOJJV-KNAFXUBQSA-N 386.576 6.502 30 1 GKEF C[C@@H](CCC=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356559701 LPMFTVSSVYMEIF-GAPDDECHSA-N 386.620 6.012 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@H]1CC2(C)C 2356688380 YEMKOKVPDACXID-LREDAJGESA-N 384.604 5.886 30 1 GKEF CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC 3815413 VJTVBWNBERHDKM-UHFFFAOYSA-N 385.826 5.440 30 1 GKEF CC(C)CC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766420 RTSSMJQWDNNOCX-HSZRJFAPSA-N 382.525 5.968 30 1 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 34635789 NVIPKLFDPZDMAG-YISBFNOQSA-N 396.615 6.552 30 1 GKEF C=CCc1cccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12 587151847 UVFVXXQBRQQSRX-QFIPXVFZSA-N 376.406 5.738 30 1 GKEF CCCCCCC/C=C/C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810486 CREYQRPQABARCP-ZNYZAKCBSA-N 396.388 6.644 30 1 GKEF C=CCOc1ccc(OCC=C)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587946031 RMWYQEADZKCWOG-FQEVSTJZSA-N 381.447 5.572 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccccc2[nH]1 587964816 IIEFINFQIYEERV-CVLRJQDGSA-N 392.587 6.500 30 1 GKEF C#C[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 621478136 CDKOSRIEWLBWQI-ZAJGSWSKSA-N 384.604 5.337 30 1 GKEF N#CC[C@@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963205241 NQFNZZNIWAEMBE-JWQCQUIFSA-N 399.444 5.245 30 1 GKEF CCC=CCC[C@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 1857613057 KVOMUTAIUBPIDP-IBGZPJMESA-N 391.305 5.400 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)c2c1ccc(C)c2O 2356333328 QJOJZCFVMYSSFY-DAJFNPQOSA-N 382.544 5.158 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1 2356644678 PTLYOYNZZDSYSJ-RUZDIDTESA-N 390.479 5.905 30 1 GKEF CCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263375 BKAWDTNCWDCENS-GOSISDBHSA-N 391.552 6.907 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1OCc1ccc(C(C)C)cc1 72185815 COMFNPMKTLZZBT-RWEWTDSWSA-N 395.547 5.350 30 1 GKEF C=C1C2=C(C(=O)C(Br)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 200692415 JPQDNIDCJBGZQI-AZUAARDMSA-N 377.322 5.142 30 1 GKEF C=CCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(F)cc21 587502369 CCVFCSGLBYZBOK-HSZRJFAPSA-N 375.443 5.552 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2C=C(NOC3CCC3)C2)c1 587905304 PLIPZEPDQLFSJC-LJQANCHMSA-N 379.887 5.193 30 1 GKEF CCCCCCC[C@]1(CC(C)C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962728212 CVJQDZXESKNSGJ-PZJWPPBQSA-N 383.498 5.934 30 1 GKEF CCCCCCC[C@@H](C[C@@H]1NCC(C)(C)c2ccc3c(c21)OCO3)SC 963390850 NNUJNYVZBKEOHY-WMZOPIPTSA-N 377.594 5.819 30 1 GKEF C=C1[C@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356385257 KNTOFVMVMOOLLQ-JVNMPXIPSA-N 390.564 5.616 30 1 GKEF C=C[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H]1N(C)COC[C@@]41C 2356497747 XRAXOBMGDOKQGR-VVQIIGJMSA-N 381.604 5.966 30 1 GKEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@@](C)(COC(=O)C(C)=CC)[C@]3(O)CC[C@@H]2C1 2356658461 SZDJGQLYFTVVBX-LRZLNXMSSA-N 388.592 5.826 30 1 GKEF C=C1C[C@@H]2[C@H](OC(=O)CC(=O)OC)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]23CC[C@H]1C3 2356717469 SKPFMEIKMTZMSG-MPQZJVRHSA-N 388.548 5.060 30 1 GKEF CCCCCCCCCCCCCCCCC/C=C(\C(=O)OC)[C@@H](O)C(C)=O 95918588 HLICNYYAPSKSMY-DRNNZNGVSA-N 396.612 6.297 30 1 GKEF biogenic,in-vitro Fc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2 96915072 GSBZHBFJEXUOLY-ZMOGYAJESA-N 392.524 6.793 30 1 GKEF CCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445715 NJEUYARNOIDFGH-GJZUVCINSA-N 392.539 6.479 30 1 GKEF CCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(N(C)C)cc2)c1C#N 653713191 YVMOQBZMDJCFMD-UHFFFAOYSA-N 383.451 5.498 30 1 GKEF COC(=O)C[C@@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@@H](O)C=CC1=O 685935526 VSZJVKPJGPRJFZ-DNXUDWBKSA-N 388.548 5.235 30 1 GKEF biogenic,in-vitro N#Cc1ccc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)sc23)cc1 1857654772 JDURLLZLYQHWDI-UHFFFAOYSA-N 393.874 6.558 30 1 GKEF COC(=O)[C@H](C)C[C@@H]1[C@](C)(C=O)CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C 2356404995 CYKCDIFKAFHNBW-JEBVAWQBSA-N 390.608 6.050 30 1 GKEF C=C1CCC[C@]1(C)[C@]1(C)CC=C(C)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356606103 CQYQYLTUEUYDPJ-QTJGBDASSA-N 382.500 5.516 30 1 GKEF CCCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12 36080438 MRYWVTPIIODRFZ-WNAAXNPUSA-N 380.963 6.604 30 1 GKEF COc1ccc(N=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1 72107114 WXKCGYDRRWKCPY-UHFFFAOYSA-N 382.246 5.716 30 1 GKEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1 95575835 VRWYYZVMACQOIW-WSDLNYQXSA-N 392.311 5.984 30 1 GKEF N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1 96915570 RRGORDHJLLMSHA-UHFFFAOYSA-N 392.178 5.192 30 1 GKEF COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(C#N)cc2)c1 169346122 LLSBRTZYMQTJQD-UFFVCSGVSA-N 386.838 5.380 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255262478 RJJJGGWJMPYXMY-VGPUWXNCSA-N 394.643 7.683 30 1 GKEF CCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCC)c2)c1 299833113 OCUGNDNVSYAFAK-UHFFFAOYSA-N 382.636 6.650 30 1 GKEF O=C(c1ccccc1)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901550 MUWXBTVWDUQEQB-UHFFFAOYSA-N 388.426 5.454 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc4c(Br)cccc4s3)coc2c1 587279716 PJBUKAKBRLMIDG-UHFFFAOYSA-N 382.238 5.513 30 1 GKEF CC(C)(C)c1[nH]c2cccc(F)c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587634195 UIRPPPHOPUNFDR-UHFFFAOYSA-N 387.270 5.620 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C2\N=C(SC)SC2=O)c1 587920786 MVOBOIIXEVORAO-BOPFTXTBSA-N 399.924 5.082 30 1 GKEF COc1ccc(COc2cccc3c2C(=O)/C(=C/c2ccc(Cl)cc2)C3)cc1 1857629569 DEMOQIYHJQDPQY-CPNJWEJPSA-N 390.866 5.750 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1 103213569 KDRCDXFLAABSSX-UHFFFAOYSA-N 397.585 5.886 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O1 139339497 GNSKDNKVOSRHRE-FPVCCHAOSA-N 390.479 5.905 30 1 GKEF CCCCCCCCCCCCCCC[C@H](O)C/C=C(/C)CCOC(C)=O 238749021 RFJLJZSZPKLRHG-VOXVTYQFSA-N 382.629 7.118 30 1 GKEF Cc1ccc(N2C(=O)CS/C2=N\c2csc(-c3ccc(Cl)cc3)c2)cc1 299859875 ILRCISQIJUPQKD-XDOYNYLZSA-N 398.940 6.144 30 1 GKEF N#Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506131 NQEWDHKXIDWQPM-SANMLTNESA-N 379.459 5.346 30 1 GKEF COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4cc(F)ccc4c3C#N)c2C)cc1 587636366 YNDLJOPRWJAWSW-UHFFFAOYSA-N 387.414 5.040 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nc2c(s1)CCCC2 963199530 CATZRBANDXRWQY-FYYLOGMGSA-N 385.536 5.234 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4C(C)=CC[C@@H]23)O1 1857543429 CRAATVVZNRIIPX-SNGSTBHLSA-N 384.560 5.007 30 1 GKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3CCCCC3)C[C@@]21C 1857746734 RVWWESSSUJEMIS-YEEPMTPTSA-N 392.583 5.753 30 1 GKEF CCCCCCCCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@@H]1O 2356496417 IYVZSZAMCRNRDJ-ISKFKSNPSA-N 396.612 6.455 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356733173 CJOXXTDBRYSHFY-JILANQSISA-N 386.576 5.746 30 1 GKEF CCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1 38153843 DTHTXHBOPJYANV-UHFFFAOYSA-N 392.672 6.316 30 1 GKEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 40892040 CXSFWTXJFFTJCG-NYYWCZLTSA-N 390.664 5.083 30 1 GKEF C[C@@]12CCC3(C=C1CC/C(=C\c1ccc(Cl)cc1)C2=O)SCCS3 71316057 NEOIFLNDJNQAPU-LBKOFNPBSA-N 376.974 5.989 30 1 GKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(C)s2)/C1=C(\O)OCC(C)C 104083780 RDBAHEZUNKQMMB-QOJBNDRUSA-N 387.545 5.700 30 1 GKEF C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N=C\C=C\c1cccs1 221679345 VLZWPYMYCWZSGF-ZNNVSGCWSA-N 381.526 5.073 30 1 GKEF Fc1cc2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2cc1C(F)(F)F 587134166 JUMRTSLAWQGLDI-UPHRSURJSA-N 396.212 5.587 30 1 GKEF N#CC[C@@]1(c2ccc(Cl)c(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502686 DKBMYBSMQUJQRB-NRFANRHFSA-N 386.278 5.647 30 1 GKEF COc1cc(F)c2c(c1)CC[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188564 KFYLDBCTVHNVFT-AZGAKELHSA-N 398.481 5.147 30 1 GKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356312504 CUGXLGMPGJRPRQ-GVJBCBSNSA-N 398.631 6.488 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@H]2C1 2356521629 GQQQTJSOCOYYJX-LFAGZIFBSA-N 394.511 5.115 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@@H](CC(C)=O)OC1)[C@@H]2C=COC(=O)C=C(C)C 2356538464 FJVYVOXCOKDRON-MYUHRCNTSA-N 398.543 5.313 30 1 GKEF Fc1ccc(Nc2ncnc3ccc(C#CCN4CCCCC4)cc23)cc1Cl 28951156 VVYBHXQAVZOHKY-UHFFFAOYSA-N 394.881 5.003 30 1 GKEF N#Cc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)C[C@@H]2CCCO2)cc1 40934808 UBAGSUZMCMXWLJ-DEOSSOPVSA-N 396.490 5.047 30 1 GKEF CCCC[C@@H](CC)C[C@@H](CCCCC(=O)NO)CC(=O)Nc1ccccc1 95558553 PHPVFHDMAAPRFZ-RTBURBONSA-N 376.541 5.304 30 1 GKEF C=CCc1ccc(OCCCCCOc2cccc3ccc(C)nc23)c(OC)c1 103221130 SBMNCLUAVSDZJS-UHFFFAOYSA-N 391.511 5.908 30 1 GKEF C=C(C[C@@H](O)/C(C)=C/CC[C@]1(C)O[C@@H]1CC/C(C)=C\COC(C)=O)C(C)C 238743126 FJKRTEHKFZYJAN-YQXSAZGWSA-N 378.553 5.123 30 1 GKEF COc1cccc(N2C(=O)CS/C2=N\c2csc(-c3ccc(C)cc3)c2)c1 299856247 CMUUGFHYJANVBF-DQRAZIAOSA-N 394.521 5.500 30 1 GKEF Cn1cccc1CN1CCc2sccc2[C@]1(c1cccc(C#N)c1)C1CCC1 962375248 RXPGOITVDKRWSR-XMMPIXPASA-N 387.552 5.060 30 1 GKEF C=C[C@]1(CCC=C(C)C)C[C@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O 1772643209 HSUQGAGUNSIVOE-BVZFJXPGSA-N 386.576 6.199 30 1 GKEF CCCCCCCCCCCCO[C@@H](Cn1cncn1)c1ccc(F)cc1F 1857764647 KIRJVJLTJCFELC-QFIPXVFZSA-N 393.522 6.235 30 1 GKEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)O 2356722389 GEGSNPGPRRSEET-QMEVIIPNSA-N 396.571 6.108 30 1 GKEF C=CC[C@H]1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493594 VKNDUDKNPQIQIQ-MRXNPFEDSA-N 383.438 6.572 30 1 GKEF N#Cc1ccc2[nH]c(-c3ccc4nc(-c5ccc6ccccc6c5)[nH]c4c3)nc2c1 13652027 CJBJNKAXULZWBL-UHFFFAOYSA-N 385.430 5.798 30 1 GKEF Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2c[nH]cn2)ccc1C#N 28769589 FQZKZXLGKXKOQT-UHFFFAOYSA-N 378.479 5.464 30 1 GKEF CCCCCCCCCC[n+]1cc(Br)cc(Br)c1 38142125 ICIPFLJBHJBMQJ-UHFFFAOYSA-N 378.172 5.640 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)CC#N)cc1 43599234 GQFPKVKHSXFFCT-UHFFFAOYSA-N 384.608 7.676 30 1 GKEF CCCCCCCCCCCC/C=C/C=C/[C@H](CCCCCCC)ONN=O 136248865 LNXBTYWYAGLQKE-MLDVWCMTSA-N 394.644 8.342 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587090359 PDZXHTGSJARAFB-QMMMGPOBSA-N 388.592 5.524 30 1 GKEF N#Cc1ccc(-c2sccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530733 HFDBIFQSYXHRGO-QFIPXVFZSA-N 385.488 5.872 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccc(Cl)cc1 587902418 FOSAYMNAPDMPOU-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF CC(=NCCCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@H]2[C@H]1C2(C)C 2356862326 UZGWQRKIFMTBDR-WGKKAQPQSA-N 384.564 5.664 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC 5950604 ZGFOORMBYRSFFJ-PKNBQFBNSA-N 396.527 5.901 30 1 GKEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1Cl 28871065 UXPWSCJHRDQQEB-CMDGGOBGSA-N 399.918 5.063 30 1 GKEF CCCCCCCC(=O)OC[C@@H](CCCCO)OC(=O)CCCCCCC 62592160 OIZUFAJVECZZKT-HXUWFJFHSA-N 386.573 5.325 30 1 GKEF in-vitro CN(C(=O)c1cc2c(s1)-c1ccc(C#N)cc1OCC2)c1ccccc1Cl 82150972 NEURHCWUQZJZMV-UHFFFAOYSA-N 394.883 5.152 30 1 GKEF C#CCNC(=O)OCC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C 96914554 OXYXXWXABHLERL-ZNEWLNCYSA-N 387.564 5.226 30 1 GKEF CCC[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 195462648 PWAHDXCIAAJEGM-WJGLBBAVSA-N 396.647 5.640 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1nnc2ccccc21 253683027 DLFRRIAKGPWBHJ-AKWSJDBWSA-N 387.527 5.414 30 1 GKEF COC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]1C(C)C 299848086 HFUDJUPGWFSSOJ-SLPBXCODSA-N 380.488 5.216 30 1 GKEF C=C(CCCC(C)C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299848191 UYTUOBVSKUYFBB-FNELEULASA-N 384.648 7.309 30 1 GKEF CCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587914516 HYXUZTSLFKATGZ-UHFFFAOYSA-N 382.765 5.240 30 1 GKEF CC1=CC(=O)[C@H]([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)C(C)(C)C1 963197117 YDJJPXXGOPJENR-RMDSEJHCSA-N 398.550 5.586 30 1 GKEF CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 1997864 FJDPATXIBIBRIM-FKBYEOEOSA-N 375.468 5.825 30 1 GKEF in-man C=C1C[C@H](OC(C)=O)[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2 14860842 GQCHYEJJCOTYBA-ZMSDIMECSA-N 375.734 5.351 30 1 GKEF biogenic C/C(=N\OCCF)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760543 ALBSLEHNIHRFDP-BUVRLJJBSA-N 391.483 5.581 30 1 GKEF CCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 36748774 NLUMLXMYTSTSKI-RAWMCFOBSA-N 395.587 6.515 30 1 GKEF CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)[C@H](CC=C(C)C)C(O)=CC3=O 238736751 HLBQLWFWPPVCEX-KRWDZBQOSA-N 392.495 6.146 30 1 GKEF Cc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br 586902277 XJGKABDMOPOZCF-UHFFFAOYSA-N 377.241 5.294 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3cc4cc(Br)ccc4o3)c(C#N)c2c1 587639456 WPEYGMQIZPWKFZ-LBPRGKRZSA-N 393.284 6.729 30 1 GKEF COc1ccc(-c2cc(-c3cc4ccccc4o3)nc(OC)c2C#N)c(OC)c1 653718512 QLDCMPSHKYAOLW-UHFFFAOYSA-N 386.407 5.059 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)OC 2356690865 NVAUZWKGQXWJPU-ZEQRLZLVSA-N 394.684 8.639 30 1 GKEF C=CCSCC1=CC(C)(C)Nc2ccc(-c3c(OC)cccc3OC)cc21 28572027 AZIYOISZTYFYLL-UHFFFAOYSA-N 381.541 5.878 30 1 GKEF CC(C)/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 36408552 LVAWHQSFUBLRSU-HAOHROFPSA-N 382.588 5.874 30 1 GKEF CCCC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40864611 HKUPNXCAYHRNIK-SOLUKRORSA-N 399.491 5.085 30 1 GKEF C[C@@H]1C=C[C@@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72102014 MGSLILPURXKBLB-UFFQQSBUSA-N 399.450 5.558 30 1 GKEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1 104086931 RGCDFXZMZNKVPV-HFEWCJDKSA-N 395.499 5.344 30 1 GKEF CCn1ccc2ccc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cc21 169311487 JYPSWRWADWIVHQ-JXMROGBWSA-N 387.479 5.750 30 1 GKEF CC(C)=N[C@H](c1ccccc1Cl)c1cc(Cl)ccc1-n1c(C)nnc1C 169319834 CJWYDYHAYRVVDH-HXUWFJFHSA-N 387.314 5.761 30 1 GKEF CC1=C(C(=O)SC(C)(C)C)[C@H](c2ccc(C)cc2)C=C(c2ccc(C)cc2)N1 169322849 LLDHTTUPQLNXDV-NRFANRHFSA-N 391.580 6.364 30 1 GKEF CCCCN(CCCC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299822380 IJEFJFYDAQSXFA-SFQUDFHCSA-N 379.544 5.864 30 1 GKEF CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccccc1)/C2=N\NC(=S)Nc1ccccc1 1772580576 PUASYZHHNIPIJZ-JOIWSDDKSA-N 375.541 5.479 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)C1=C(O)CCCC1=O 2356538977 XYFWIFHCNSMBHM-UHFFFAOYSA-N 376.581 7.158 30 1 GKEF CCCCCCCCCCC=CCC=CCCCCCC1=C[C@@](C)(O)OC1=O 2356682890 ZLOQPIXRPCAYRA-VWLOTQADSA-N 390.608 7.162 30 1 GKEF CCCCCCCCCCNC(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 43024678 FGYPHTZPXKTLQR-ZHACJKMWSA-N 395.543 6.139 30 1 GKEF CCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O 44404451 HMEVPMUFHLUBFU-KGAYOUTBSA-N 395.628 6.482 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)CCC[C@@H]2C)cc1C 72183919 KBZWJUGRHQESIP-ZHIKWXMISA-N 399.560 5.611 30 1 GKEF C/C(=C1\C(=O)[C@@H](c2ccccc2)N(c2ccccc2)C1=O)c1ccc(Cl)cc1 102978147 ZDXJENPFEJSTEA-CSMMYAOASA-N 387.866 5.471 30 1 GKEF N#CCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340781 VWWUFDDTYWDIQT-VWNXMTODSA-N 387.410 5.089 30 1 GKEF N#CC[C@@]1(c2c[nH]c3cc(Cl)ccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587497703 FUBDYJQEQJLSCT-QHCPKHFHSA-N 390.870 5.474 30 1 GKEF N#Cc1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1 587513616 DFKLJOMYDWVFEP-HSZRJFAPSA-N 396.446 5.331 30 1 GKEF CCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604253 VLRVRBRWYCTABB-IRLDBZIGSA-N 382.500 6.253 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncnc2[nH]1 587965324 RCCMSLMTPYSEFN-IIHJLZSZSA-N 394.563 5.290 30 1 GKEF CC[C@@]1(c2cc(F)ccc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208251 SDLFWRFAFYDRLW-DQEYMECFSA-N 388.461 5.741 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc1 1772585684 KJQJHWFRGYRHNP-UHFFFAOYSA-N 375.435 5.588 30 1 GKEF COc1cc(/C=C2\CC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1 1772599486 GJPHDGIXINBMQB-GONBZBRSSA-N 399.284 5.296 30 1 GKEF CCc1sc(N/N=C/c2ccccc2C(=O)O)nc1-c1ccccc1Cl 1772631205 NCDCPPOFVKNDMV-SRZZPIQSSA-N 385.876 5.170 30 1 GKEF COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc1OC 1857654047 PCSKFPSOPMXROW-OTYYAQKOSA-N 384.859 5.283 30 1 GKEF CC1=C(CCC(C)C)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@H]2CC[C@H]13 2356839735 LXNNEORKMBGBJW-QXISNKTOSA-N 394.599 6.631 30 1 GKEF COc1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1 95602188 ODMMTTITCRFBQR-OAQYLSRUSA-N 397.503 5.386 30 1 GKEF O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)c(Cl)c1Cl 473111837 BHTWKFGWNJYXRJ-VMPITWQZSA-N 397.088 6.745 30 1 GKEF C=CCOc1cccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1 587096188 AQYQAEBQIKVUFS-UHFFFAOYSA-N 377.443 5.986 30 1 GKEF C=CCc1cccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587115777 APFRJLGXPBPOCJ-UHFFFAOYSA-N 382.183 5.135 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3cnccn3)c(C(F)(F)F)[nH]c2c1 587626667 YXTXRRRKYYSIMO-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF CCCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820047 OICJRMZSOFQCFQ-YCZVXOAYSA-N 396.388 6.860 30 1 GKEF C=CCCCCC[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962919581 LFWKPVMNQBDEFF-LADGPHEKSA-N 395.499 5.135 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](C4CC4)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1 1772625971 KWLIFWJDAMWSDL-WYMPWIQCSA-N 385.551 6.163 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)C[C@]1(O)CC=CC(=O)C1 2356465671 CYVHMRAXILWYGB-RUZDIDTESA-N 390.608 6.633 30 1 GKEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)C1=O 2356600424 LJTSIMVOOOLKOL-TUNNFDKTSA-N 390.564 5.496 30 1 GKEF C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CCC[C@]2(C)CCC1=CC(=O)O[C@@H]1O 2356790830 GAYAKFNTAUGAMO-ZYQDXHPFSA-N 386.576 6.238 30 1 GKEF COC(=O)c1cccc(-c2ccc(NC(=O)CCS)cc2-c2ccccc2)c1 13471865 AJMXYGIXRUGNCN-UHFFFAOYSA-N 391.492 5.066 30 1 GKEF CCCCCCCC[C@H]1OC(C)(C)O[C@H]1CCCCCCCC(=O)OCC 66103819 PIJCEZOSZITTQT-RTWAWAEBSA-N 384.601 6.551 30 1 GKEF C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587496173 BTNZXLNGNJZBGZ-FQEVSTJZSA-N 398.886 5.499 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@]1(c2ccccc2)O[C@H]1C3=O 1857535551 KAPDJWKOQWUCPA-DQEYMECFSA-N 381.431 5.049 30 1 GKEF CCc1ccc([C@H]2[C@@H](C#N)C(=N)C(C#N)(C#N)C3=CC[C@@H](C(C)(C)C)C[C@@H]32)cc1 4780060 QNTYEWGZXCXDID-XAPVIXHLSA-N 384.527 5.538 30 1 GKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27418352 AKYHDPWVBGDNHK-CSOIRKDMSA-N 394.555 5.194 30 1 GKEF C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@](C)(COC(=O)CC(=O)OC)CCC[C@@]23C)C1 32090346 ALDRNKFKKDHRPU-JFTIXFDTSA-N 388.548 5.372 30 1 GKEF biogenic C#CCOC[C@@H](O)COCCC/C=C/C(=O)CCCCCCCCCCCC 82148990 FYYSJLJQDBMKQN-MMYRTMNYSA-N 394.596 5.230 30 1 GKEF N#Cc1sc2ncnc(NCc3ccccc3)c2c1-c1ccc(Cl)cc1 96922367 TVGOCAQWTWDXNJ-UHFFFAOYSA-N 376.872 5.495 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)F 587633974 REHWPNLENBYNBP-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)cc1SC 587915372 MVLVQDHVYMCIBJ-UHFFFAOYSA-N 385.685 5.372 30 1 GKEF CCCCCCCC/C=C\[C@@H](O)CCCCCCC(=O)n1nnc2ccccc21 1857629724 PWKCDCZYYWFEDU-NRFGWYQLSA-N 399.579 6.080 30 1 GKEF COc1ccc(/C=C2\Cc3cccc(OCc4ccc(OC)cc4)c3C2=O)cc1 1857632855 PJQZAXPSWXOQCB-XSFVSMFZSA-N 386.447 5.105 30 1 GKEF C=CCOc1ccc(C(=O)/C=C/c2cc(OCC=C)ccc2OCC=C)cc1 27548486 WMUWLRBPBCVEMP-UKTHLTGXSA-N 376.452 5.277 30 1 GKEF CCCCCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)NCCO 38146454 PWFASAMMYCXTMG-LUDVVXGUSA-N 389.624 6.411 30 1 GKEF CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N)cc2)N1 84375200 VXUHWEDQPUIZBU-UNMCSNQZSA-N 391.625 5.010 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccn3)c2O)O1 95591171 INMUBWCGYLQCKK-KMEWNKIWSA-N 375.468 5.594 30 1 GKEF CC1=CC(Cl)=C[C@H]2S/C(=C3\Sc4cc(Cl)cc(C)c4C3=O)C(=O)[C@H]12 150338630 SZKMSCJOTSLWPP-OPHPUIHVSA-N 395.332 5.532 30 1 GKEF aggregator FC(F)(F)c1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1Br 587090218 NRKQHGSEGZCFAK-QMMMGPOBSA-N 399.491 5.268 30 1 GKEF O=C(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587634308 UYJLYHWDASCTTD-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CNCc1ccccc1 587914844 ICKJTZZYTQSCAQ-UHFFFAOYSA-N 379.862 5.177 30 1 GKEF C[C@@]1(c2cnc3cccnc3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191681 HHAZVFQLLQAQQG-CLJLJLNGSA-N 390.490 5.016 30 1 GKEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](/C=C/c2ccccc2)C2=C(CCCC2=O)N1 1857544530 CDJOWDZMIXHTHD-UHPIZROJSA-N 398.506 5.147 30 1 GKEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)C4=CC[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]13)OC2 2356337459 ZDBMCXFUQGNBLR-SUFUVUGVSA-N 390.523 5.811 30 1 GKEF C=C1CCC(=O)C(C)(C)[C@@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356457983 DCFJMCFQPBRNAQ-LJQANCHMSA-N 394.511 5.768 30 1 GKEF C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645716 CEPSEQHBYXXLML-UCVMGTLGSA-N 394.643 7.539 30 1 GKEF Cc1cc2c(c(O)c1Br)C(=O)C(O)=C[C@]1(C)CC[C@@H](C(C)C)[C@H]21 2356734971 MTAWEQKZHLXZHO-CQOVVYFZSA-N 379.294 5.257 30 1 GKEF O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36388243 QOGCOBHESVSGCT-CQSZACIVSA-N 394.776 5.618 30 3 GKEF CCCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263377 BKAWDTNCWDCENS-SFHVURJKSA-N 391.552 6.907 30 1 GKEF COc1ccc2c3c([nH]c2c1C/C=C(\C)CCC=C(C)C)C(=O)C=C(C)C3=O 14611228 UKQCBJIWHJPTSS-OQLLNIDSSA-N 377.484 5.737 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc([C@H](O)C(N)=O)cc1 43705713 QBWRXQNNFFSHMB-QHCPKHFHSA-N 390.612 6.099 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCO 85836160 LKOROTMAJHAGFO-AREMUKBSSA-N 398.716 8.332 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O 85886019 FXWNZAIEHCFNRH-UHFFFAOYSA-N 390.608 7.247 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC 86040187 ZQDADPUQAZWEGX-UHFFFAOYSA-N 380.657 8.357 30 1 GKEF endogenous,in-man CCCCc1ccc(/C=C2\C(=O)c3ccccc3C(=O)\C2=C(/O)OCC)cc1 100496111 DXKHWWFNQJCRBT-UMESBRKCSA-N 376.452 5.298 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](CCc1ccccc1)c1ccc(Cl)cc1)C2 101996755 UGLLIMHKTDLADI-ZLNRFVROSA-N 382.935 5.643 30 1 GKEF CCCCCC[C@@H]1O[C@@H](OC2CCCCC2)C=C(CN2CCCCC2)C1=O 103191283 IDCRWZBPBLXMCV-FCHUYYIVSA-N 377.569 5.012 30 1 GKEF CCCCCCCCCCC1=C(Br)C(=O)c2ccccc2C1=O 103249803 KFGMCSCTNGAHOG-UHFFFAOYSA-N 377.322 6.245 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@@H]3C[C@H]4CC[C@@H]([C@@H]3C(=O)CC)N4C)ccc12 169306554 HNDBRFIOUNWISY-FKRYTKDZSA-N 377.528 5.427 30 1 GKEF CC1(C)CC(=O)[C@H]2C(=Nc3ccc(C#N)cc3N[C@H]2c2c(F)cccc2Cl)C1 169722084 SKZLVJLPMKLFJG-RTWAWAEBSA-N 395.865 5.595 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCC 587525643 QPVFVBYMGLJRJA-JOCHJYFZSA-N 392.495 5.408 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(Cl)ccc(Br)c1Cl 587900279 NXGVVMZTMRNSJW-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587926880 LZAIQTGWFLYKAP-CYBMUJFWSA-N 389.377 5.012 30 1 GKEF Fc1ccc2nc(/C=N/c3cccnc3Nc3ccc(Cl)cc3)sc2c1 1772630901 ZZFKYOZFDJSWKX-FOKLQQMPSA-N 382.851 5.978 30 1 GKEF C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cc(Cl)ccc1Cl 1772656327 SYJMTOVDDVPIOU-AUEPDCJTSA-N 391.327 5.713 30 1 GKEF C=CCc1cc(/C=N\CCCCCC)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857556778 VZEQIENGKHUSNX-ITYLOYPMSA-N 377.528 6.221 30 1 GKEF CC(C)=C[C@H]1[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 1997866 FJDPATXIBIBRIM-FDFHNCONSA-N 375.468 5.825 30 1 GKEF in-man C[C@@H]1CCc2c(sc3ncnc(N/N=C/c4ccc(Cl)c(Cl)c4)c23)C1 6437858 XJECBOIWACNDEV-UZMZWUNUSA-N 391.327 5.569 30 1 GKEF Cc1ccccc1-c1cc([C@@H](OCc2ccccc2)c2cncn2C)ccc1C#N 13489064 WNWCSJWUFYSYRF-AREMUKBSSA-N 393.490 5.573 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 40952118 HHEHSVKCSSGSDY-GIDUJCDVSA-N 392.911 6.045 30 1 GKEF Cc1ccc(/C(=N/O)NC2CCCCC2)c(Oc2ccc(C(C)(C)C)cc2)n1 72183264 WKXHLQTYKMTPEL-UHFFFAOYSA-N 381.520 5.538 30 1 GKEF C[C@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2Oc2ccc3ccccc3c2)C1 72185640 NAQJZCQZSXEFDD-VRXSHNCMSA-N 375.472 5.141 30 1 GKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(N)cc2)cc1 95597069 ASVXZHXXAROAJO-CCEZHUSRSA-N 380.447 5.389 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCCC2)c(Cl)c1 587903327 CSXVQLRCEPKAKK-UHFFFAOYSA-N 388.294 5.028 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12 587917334 GHMKYPPQZJKHAK-UHFFFAOYSA-N 399.849 5.625 30 1 GKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 587966227 SVHOWCUWMASHSS-VOTSOKGWSA-N 380.753 5.319 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)Nc4ccccc4)[C@@H]2CC[C@H]1C3 1772648930 UJQKWKMEJYDCJG-DFWFRCERSA-N 377.572 6.594 30 1 GKEF CC(=CCCC1=CC(=O)OC1)CCC=C(C)CC[C@@]1(C)C(C)=CC(=O)C[C@@H]1C 2356715964 YFWMEDZWYWYPFS-OFVILXPXSA-N 384.560 6.264 30 1 GKEF CCCC[C@@H]1Cc2cc(OC)ccc2-c2c(C#N)c3cc(OC)c(OC)cc3n21 13606382 HBWZGPFPODIPLV-MRXNPFEDSA-N 390.483 5.493 30 1 GKEF N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F 13678265 NVETZYIXXYETLA-UHFFFAOYSA-N 382.320 5.093 30 1 GKEF CC(C)=CCC[C@@]1(C)CCc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1 14884939 AJTWDECGQXIMQX-ZQDAFOGCSA-N 392.495 5.824 30 1 GKEF C=C[C@@H](c1ccccc1)[C@H]1C(=O)C[C@@](CCC)(CCc2ccccc2)OC1=O 18086451 VFCHVPBTEPFPKS-UMXIMWEHSA-N 376.496 5.260 30 1 GKEF CCCCCCCc1cc2ccccc2c2c(C(=O)OC)cc(C(=O)OC)n12 38142228 VGMKXPNHAMVTJZ-UHFFFAOYSA-N 381.472 5.179 30 1 GKEF CCCCCCCCCCCC/N=C(\S)[C@@]1(c2ccccn2)CCCS1 43308045 VZMNUKFLLYHGBK-QFIPXVFZSA-N 392.678 7.053 30 1 GKEF C=CCCCCCCCCC(=O)N1C(=O)CS[C@@H]1c1ccc(Cl)cc1 98083157 TZOFTECXUORCJL-HXUWFJFHSA-N 379.953 5.747 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C=C(C)C1=O 166769646 YDMWRMAVZBIYIS-DCVNSYBLSA-N 394.599 7.547 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCC 587480877 PVTZFPBJMKGWIZ-NRFANRHFSA-N 396.483 5.187 30 1 GKEF CCc1cc(OC)ccc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194537 NMEWEMSYGHBPFL-UIOOFZCWSA-N 382.507 5.470 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356538684 NADSFPYUTGUROD-GYKMGIIDSA-N 382.632 7.373 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C 2356551262 XFKHIRZYWNPFRI-DAAJDGGASA-N 398.675 7.939 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC=C(C)[C@H](C)c1cc2ccc(O)cc2oc1=O 2356565043 NELRHPUZXIHWPT-SFHVURJKSA-N 380.484 5.810 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 14713318 PTLYOYNZZDSYSJ-ZQDAFOGCSA-N 390.479 5.905 30 1 GKEF COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1c(OC)cccc1OC 29250992 QXKVGMZWPVOYMK-PKNBQFBNSA-N 380.465 5.337 30 1 GKEF FC(F)(F)c1ccc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 36159913 YWZOTDCCYHOIST-OWOJBTEDSA-N 384.241 6.913 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O 62233935 CUSDWPFQTXVFJL-XMMPIXPASA-N 398.672 8.034 30 1 GKEF biogenic,in-vitro Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NCC3CCCCC3)ccn2)c1 72182686 RIPSTBPFBKBXJS-UHFFFAOYSA-N 381.520 5.611 30 1 GKEF Fc1cc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2cc1Br 586900670 DATPZZYRBYTVPW-UHFFFAOYSA-N 381.204 5.124 30 1 GKEF N#Cc1ccc2c(C(=O)c3ccc(-c4nc5ccccc5s4)s3)coc2c1 587279390 IPCQNLDKMMKNQY-UHFFFAOYSA-N 386.457 5.874 30 1 GKEF O=C(c1c(C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)C(F)(F)F 587633651 IVMNCOMYQQOPEC-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF C=C1C=CC(=O)C(CO)=CC[C@](C)(CCC=C(C)C)C=C[C@H]1OC(=O)C=C(C)C 1857743975 GDYWJNOTQUQXQP-NOZRDPDXSA-N 398.543 5.177 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@@H]4C(C)=CC[C@@H]23)O1 2356419773 CRAATVVZNRIIPX-GSTJTDTKSA-N 384.560 5.007 30 1 GKEF CCCCCCCCCCCCCCCCC=CCCCCCCCC(=O)O 2356473956 WCVLVNLRVRJFLN-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF CC=CCCCCCCCCCCCCCCCCCCCCCCCC 2356483480 LIQBPUHPQKVVBM-UHFFFAOYSA-N 378.729 10.555 30 1 GKEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356639205 IBAFJAONJZIYIT-JWAXJRHZSA-N 398.675 7.555 30 1 GKEF CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)c2cc(Cl)ccc2F)C1 201445114 MFNUHVXKAWYNCQ-UHFFFAOYSA-N 386.854 5.416 30 3 GKEF CC(C)(C)c1ccc(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 3124631 MWUOUBLUKXYZSF-UHFFFAOYSA-N 396.249 5.563 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCNC(=O)C[n+]1ccccc1 43379682 HGWQOMCNLXXQEG-UHFFFAOYSA-O 389.648 6.352 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(OC)c1 43705944 VUFNSTRYAYGEAR-UHFFFAOYSA-N 391.596 7.287 30 1 GKEF C=CCc1cc(C)ccc1/C=C/C=C\C=C/Cc1oc(=O)c(C)c(OC)c1C 83924273 RKUIRWPTEBJHSA-XDELULHSSA-N 376.496 5.670 30 1 GKEF in-vitro CCCCCC(=O)CC(=O)/C=C/c1cc(CCc2ccccc2)c(O)c(OC)c1 85596512 SDTIICICSPXYIV-FYWRMAATSA-N 394.511 5.308 30 1 GKEF biogenic,in-vitro CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 199604267 NZHOXFFHBVVFNU-RFIMQALHSA-N 398.631 6.200 30 1 GKEF C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238735481 CEPSEQHBYXXLML-ADBSWBDJSA-N 394.643 7.539 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccsc1-c1ccc(C#N)cc1)CC2=O 587496422 XIRYNFPVIXTZIW-NRFANRHFSA-N 389.476 5.651 30 1 GKEF N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2c1c(Br)cc1n[nH]cc12 587623121 LQHBPPDVPOAQPU-UHFFFAOYSA-N 391.272 5.224 30 1 GKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCC#N)cc1 587625245 DDCXCKHDZJPMNG-UHFFFAOYSA-N 396.334 6.637 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1 587905361 RXBRTJOTBSHIHG-UHFFFAOYSA-N 395.889 6.477 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c12 587928067 XZUHRNCOXQWCJQ-UHFFFAOYSA-N 386.451 5.348 30 1 GKEF C=C1C=Cc2ccc(OC[C@@H]3C(=C)CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)cc2O1 2356331696 NHNUDJNKOKXFRV-BQXRJHOYSA-N 380.528 5.754 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCOC(=O)CC(=O)O 2356381261 GBTQZZZCLLAVKN-DNVFCKCGSA-N 376.537 5.530 30 1 GKEF Cc1cc2c(cc1C(=O)/C=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C 27985740 SDUMYSOLEOXBDE-DHZHZOJOSA-N 376.496 5.938 30 1 GKEF CCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O 36241782 FFXYZCMDXPBYIG-UHFFFAOYSA-N 392.580 6.962 30 1 GKEF in-vivo CCOC(=O)CO/N=C/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 45347887 MTKDULIBAGRYKE-PGGBJJAXSA-N 395.628 6.937 30 1 GKEF Cc1ccc(/C(=N/O)NCC2CC2)c(Oc2ccc3oc4ccccc4c3c2)n1 72184855 OIJSHKNADLARNT-UHFFFAOYSA-N 387.439 5.217 30 1 GKEF N#C[C@@H](c1ccc(C(F)(F)F)c(Cl)n1)c1ccccc1OC(F)(F)F 95873041 UGCBPJAJHICQHW-SECBINFHSA-N 380.675 5.308 30 1 GKEF CC(=O)/C(=C\c1ccccc1)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099526 LQAYCOBINUISSM-HYARGMPZSA-N 389.454 5.884 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c12 587163099 HBAVNDSIRWUZQD-MDWZMJQESA-N 380.835 5.272 30 1 GKEF COc1cccc(-c2cc(C#Cc3ccccc3)nc3c2oc2ccccc23)c1 587365653 NGLZEWAMXJAGCC-UHFFFAOYSA-N 375.427 6.056 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1O 587525125 QEZUYZVHNIVVEB-OAQYLSRUSA-N 378.468 5.105 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(F)c(C#N)cc1F 587855737 REKSOCSJHBKHDO-UHFFFAOYSA-N 394.208 5.395 30 1 GKEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CCC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 2356463959 SVMBBDHQQNUOEU-YTFSRNRJSA-N 390.564 5.593 30 1 GKEF CCCCC[C@@](C)(O)C=CC1=C(CC=CCCCCCC(=O)O)C(=O)CC1 2356664254 NWIKBGYADOTXFL-HSZRJFAPSA-N 376.537 5.515 30 1 GKEF C=CC(C)(C)[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29413065 NAHDBDPHVAZITF-HSZRJFAPSA-N 375.512 6.615 30 1 GKEF CO/N=C(\C)CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1 34149037 HVWZDJXUTNNVLC-ZXVVBBHZSA-N 385.511 5.186 30 1 GKEF C=CC(C)(C)c1c(O)c(CCC=C(C)C)c(O)c2c(=O)c3cccc(O)c3oc12 95485970 XIGCLAQMCJCYAV-UHFFFAOYSA-N 394.467 5.425 30 1 GKEF biogenic,in-vitro C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N=[N+]=[N-])c2)N1 587748174 VOIJHSPZDSQBDV-DYZYQPBXSA-N 375.245 5.328 30 1 GKEF CN1CCCC1=NC1=C2CCN(c3cccc(Cl)c3)[C]2Nc2ccccc21 2356874004 TYWAOPYACUOUSJ-UHFFFAOYSA-N 377.899 5.000 30 1 GKEF O=C(/C(=C\c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 5848247 GECXSRKCDZVKNO-QLYXXIJNSA-N 397.518 5.585 30 1 GKEF CCOC(=O)[C@H](C#N)[C@H](c1ccccc1C(F)(F)F)c1cccc2ccccc12 28865689 QSQIOLZIBXSXMS-CTNGQTDRSA-N 397.396 5.693 30 1 GKEF C(=N/c1ccc(Sc2ccc(/N=C/c3ccccn3)cc2)cc1)\c1ccccn1 58631403 KHOHHSYBCGDFBZ-XUIWWLCJSA-N 394.503 6.129 30 1 GKEF in-vitro CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC 165308908 PXVAQENAIBBOHT-UHFFFAOYSA-N 384.601 6.744 30 1 GKEF in-vitro N#Cc1c(-c2ccccc2I)[nH]c2ccc(F)c(Cl)c12 587630806 PYYURYKLUKUHRF-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587900852 RLFWKFJJLHAKCW-UHFFFAOYSA-N 380.227 5.099 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(/C=C/C(=O)O)s2)c1 587920995 ROCZQOHYLJSTNO-FMIVXFBMSA-N 394.879 5.575 30 1 GKEF CCCCCCCCC[C@@]1(CC2OCCO2)NCCc2c1sc(C)c2C 963004344 BZDBHYGGEFGETN-QFIPXVFZSA-N 379.610 5.610 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc(Cl)cc1Cl 963196569 XHMFHOKSMSJBTO-UNMCSNQZSA-N 394.305 5.601 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1ccc(Br)c(C#N)c1 963244293 VWISFTDUTSGEOQ-BTYIYWSLSA-N 383.333 5.241 30 1 GKEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(OCC=C(C)C)c1 1857633274 ZSBBAEJACSGRET-JLHYYAGUSA-N 376.496 6.273 30 1 GKEF CC1(C)CCc2cc(C=CC(=O)c3ccc4c(c3O)CCC(C)(C)O4)ccc2O1 2356586470 BAHMSQSFAYHKOG-UHFFFAOYSA-N 392.495 5.496 30 1 GKEF O=C1C=Cc2ccccc2/C1=C/Nc1cc(C(F)(F)F)ccc1N1CCCC1 103980012 CEPQWOGDCBXPAG-JXAWBTAJSA-N 384.401 5.355 30 3 GKEF C[C@]12CC[C@H]3[C@@H]([C@@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 13742312 HQCZIACCVMWDJB-QUIBULTISA-N 376.540 5.556 30 1 GKEF C=CC[C@@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc12 28959327 GIZOKURWNNMZGN-IRLDBZIGSA-N 375.447 5.170 30 1 GKEF C[C@H]1C=C[C@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72102013 MGSLILPURXKBLB-VNIBXFEXSA-N 399.450 5.558 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc3ccccc23)/C1=C(\O)OC(C)C 103998992 HIYCWWQANHYSOX-OMSIWZRRSA-N 375.468 5.600 30 1 GKEF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587162674 YDFDOESYWBJIBD-NWDGAFQWSA-N 388.286 6.011 30 1 GKEF CCCCCCC/C=C\C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587811484 GMAKDMWRKDMACU-PQKHCOKASA-N 396.388 6.644 30 1 GKEF CO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C 4821771 NAQPJCDULHJGLW-DAFNUICNSA-N 379.500 5.441 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12 15217296 LAZCSNKWIGCJET-WSCWJOSJSA-N 380.484 5.150 30 1 GKEF biogenic C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1C[C@@H](OC(C)=O)c1ccoc1 34525230 XYXTXIACRWPXFQ-VOUHSTLWSA-N 388.504 5.226 30 1 GKEF C(#CN1CCN(c2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 40913423 HMIZZTAPVLQJLP-UHFFFAOYSA-N 397.547 5.072 30 1 GKEF C[C@H](c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43120215 XLMIFHQZWDWQTD-CQSZACIVSA-N 385.298 5.366 30 1 GKEF O=C(CCCCCC/C(=N\O)c1ncco1)Nc1cccc(-c2ccccc2)c1 63539624 OLUXROHNQRNJJI-YYADALCUSA-N 391.471 5.499 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1OC 64559671 LBPITABEIGPUHH-CSKARUKUSA-N 392.539 6.257 30 1 GKEF Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NCc3ccccc3)ccn2)c1 72182974 KYUNOMXNZUUPSC-UHFFFAOYSA-N 375.472 5.231 30 1 GKEF O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1 84688289 IKYBWHHSCGESGQ-UHFFFAOYSA-N 393.316 5.624 30 1 GKEF Cc1ccccc1/C=C/C(=O)c1cc(C(=O)/C=C/c2ccccc2C)c(O)cc1O 103166619 LQAGXSBTUJDLHB-PHEQNACWSA-N 398.458 5.507 30 1 GKEF C[C@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 587187776 KZEYGGXJKIEZOF-SECBINFHSA-N 394.194 5.638 30 1 GKEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2ccccc12 587879143 KQYUAVCADJUIFM-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF CCCCCCC[C@H]1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21 1772640633 PEZDRRPKRJBNNY-OAHLLOKOSA-N 382.382 5.169 30 1 GKEF CC1=CCC[C@]2(C)O[C@@H]2CC(C)(C)C[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1 2356412367 OLYNJRZILAQDRM-IMSXRSKXSA-N 384.516 5.411 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C 28822597 VZQYVNIVEHUAAG-UZYVYHOESA-N 392.659 6.445 30 1 GKEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)[N+](C)(C)C1 43946936 JHXFBCLLVNUWBW-RTWAWAEBSA-O 398.608 5.313 30 1 GKEF O=C1/C(=C\N=N\c2ccc(Cl)c(Cl)c2)Nc2ccc(Br)cc21 49112165 CJCGFHOZSQLNDZ-KQFTXLBRSA-N 397.059 5.989 30 1 GKEF CCCCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1 71294885 ZWPRQUBKTUYINO-UHFFFAOYSA-N 379.633 6.080 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)cc1 72184013 ORKARMSFMLTPBN-HKUYNNGSSA-N 395.547 5.938 30 1 GKEF CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1OC(C)=O 87529332 QIOIOJNMBXOYMA-HJWRWDBZSA-N 376.537 6.433 30 1 GKEF biogenic,in-vitro C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1 96272461 OVRYUDOMQFGLII-NRFANRHFSA-N 394.584 5.235 30 1 GKEF CCCCCCCCCCNc1cncc(Oc2cccc3cccnc23)n1 104932217 XWBHHHJEMZMLQE-UHFFFAOYSA-N 378.520 6.370 30 1 GKEF CCCCCCCC(=O)S[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139302165 AYNMVDKDZMNRJT-GOSISDBHSA-N 399.387 6.552 30 1 GKEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)C2CCCCC2)c1 169718056 JXLCNDJWAZPNJC-RXVVDRJESA-N 379.529 5.259 30 1 GKEF CCCCCCCCOc1cc2nc([C@@H](O)CC)[nH]c2cc1Br 586900080 BOXIPTYUNOSTGP-INIZCTEOSA-N 383.330 5.508 30 1 GKEF Fc1cc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2cc1C(F)(F)F 587120540 NUNHTUKHJSQGEW-UHFFFAOYSA-N 388.246 5.283 30 1 GKEF O=C1C[C@H](c2cccc(C#Cc3ccccc3)c2)Oc2c1ccc1c2CCCC1 587524148 KPEAQPXMZCBYSJ-AREMUKBSSA-N 378.471 5.672 30 1 GKEF COc1ccc(Nc2ncccc2/N=C/c2nc3ccc(F)cc3s2)cc1 1772620771 YQNMGRYMQWLADM-FSJBWODESA-N 378.432 5.333 30 1 GKEF COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1CC2 1857629656 AJJIOFGOCLGJDA-UHFFFAOYSA-N 381.262 5.701 30 1 GKEF C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC(C(C)(C)C)=N1)OC 13473245 UQRWAMVCVHHMNX-WURYWLRBSA-N 375.622 6.757 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CC)CC 42920019 VLCWKOMGSDGMFK-UHFFFAOYSA-O 383.685 6.460 30 1 GKEF C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 43062009 BGAQWBJJHICOJW-RXJAJXMTSA-N 384.523 5.917 30 1 GKEF CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 100088874 NWTCYOAKBSTWBB-NWMOAKGTSA-N 396.483 5.405 30 1 GKEF in-vitro CCCCCCCCn1cc(CN(CCCC)CCCC)c2cc(F)ccc21 141241931 SUFUGUCGBUKGSH-UHFFFAOYSA-N 388.615 7.543 30 1 GKEF CCCCCSC1=C2CC[C@H]3[C@@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@]2(C)CCC1=O 253637577 ICNOWPLHIDQDJI-WUMUPPEPSA-N 388.617 6.339 30 1 GKEF C[C@@H]1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl 253992326 WXBPEUBAFFZMKT-MTXMZZOTSA-N 389.326 5.872 30 1 GKEF CCCCCCCCCCCCC[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963107946 KNXXPUHZGZFIPO-QHCPKHFHSA-N 398.462 8.055 30 1 GKEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@H]1[C@@](C)(CCC[C@@]1(C)C=O)[C@@H]3CC2 2356388611 LERAQHIYLMTWGE-BOXKOQFNSA-N 384.560 5.642 30 1 GKEF CC1(C)C(=O)C(=Cc2ccccc2)C[C@@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@@H]32 2356468460 CTIJTPTTYGXFDU-AGLSEAMZSA-N 388.551 6.027 30 1 GKEF C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 13813115 MECHNRXZTMCUDQ-NZCDBSKUSA-N 396.659 7.641 30 1 GKEF COC(=O)/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C 15273879 NRLVZXUWVPUCFW-WFCITUQGSA-N 394.555 6.228 30 1 GKEF COc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2 28825682 QBSXOTSRUJKIRV-UHFFFAOYSA-N 386.491 5.266 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/C/C=C(\C)[C@H](C)c1cc2ccc(O)cc2oc1=O 40391367 NELRHPUZXIHWPT-WMGWZIDDSA-N 380.484 5.810 30 1 GKEF Cc1cc(C)c(C)c(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1 68573527 PZGALUNPPBPQJM-UHFFFAOYSA-N 397.237 5.126 30 1 GKEF biogenic O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CC[C@@H]2CCCC[C@H]2C1 72184622 LKPWXCTWJLFTIX-VKDPUXSKSA-N 385.895 5.175 30 1 GKEF CC(C)C[C@@H](N)c1csc(N/C(O)=N/c2ccccc2Oc2ccccc2)n1 82083964 JKPDYLYVNAIYPY-MRXNPFEDSA-N 396.516 5.639 30 1 GKEF Cc1cccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)c1 169718036 IQEXWHDHCBSLNK-KNQAVFIVSA-N 387.508 5.036 30 1 GKEF Cc1ccc(-n2ccnc2SCc2nc3cc(C#N)cc(Cl)c3[nH]2)c(C)c1 586966846 SVZGQAJFLIIFFF-UHFFFAOYSA-N 393.903 5.183 30 1 GKEF O=C(/C=C/c1ccc(Br)cc1F)c1coc2ccc(Cl)cc12 587278366 KUNOJJOXXVVCRA-GORDUTHDSA-N 379.612 5.884 30 1 GKEF C=CCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349627 CMKBZKWEBMFMFE-UKILVPOCSA-N 388.438 5.752 30 1 GKEF N#Cc1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)nc1 587516417 WVPHALVTDFXUSH-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF CCCCCCC[C@]1(CC(C)C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc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c1ccc(O)c(O)c1 2356539198 FYGCUXVXJFRURK-VNZMSGEBSA-N 384.516 5.453 30 1 GKEF C=C(CC=C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@@]12C)C(C)C 2356672502 MGUPDIUDFLRFKN-NSEYBUMLSA-N 398.631 6.057 30 1 GKEF CC(=CCCC1=CC(=O)OC1)CCC=C(C)CC[C@]1(C)C(C)=CC(=O)C[C@H]1C 2356715965 YFWMEDZWYWYPFS-PXDATVDWSA-N 384.560 6.264 30 1 GKEF CC(C)=CC(=O)OC[C@@]1(C)CCC[C@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 13480824 UZURPRBJKYMPJJ-JWQCQUIFSA-N 396.527 5.536 30 1 GKEF biogenic C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3 43020541 CRLBUDBGXTZPCD-UHFFFAOYSA-N 394.511 5.913 30 1 GKEF C#CCCC(=O)Nc1cccc(-c2cccc(-c3nc4cccc(C)c4[nH]3)c2)c1 45187732 PKWFIXODBCRACC-UHFFFAOYSA-N 379.463 5.557 30 1 GKEF c1ccc([C@@H]2CC(=NNc3nc4ccccc4s3)C[C@H](c3ccccc3)N2)cc1 103173824 MAXFWVVCPMQXMX-SZPZYZBQSA-N 398.535 5.930 30 1 GKEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)C2CCCCC2)c1 169718055 JXLCNDJWAZPNJC-NQIIRXRSSA-N 379.529 5.259 30 1 GKEF C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C 238781879 MECHNRXZTMCUDQ-BBFNDLRPSA-N 396.659 7.641 30 1 GKEF C[C@@H](c1nc2cc(C#N)cc(Br)c2[nH]1)c1ccccc1C(F)(F)F 587096856 CIMWIAUJXFKYME-SECBINFHSA-N 394.194 5.368 30 1 GKEF C=C(C)COc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790671 HGEOBYAJXMDVDK-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356796857 NOONDVRROUAQGE-CUAVXOBSSA-N 396.615 6.264 30 1 GKEF CCCCCCCCCCCC(=O)N[C@@H](COC)C[C@@H](OC)c1ccccc1 44182426 JKTCYGYRVMOAFK-DHIUTWEWSA-N 391.596 5.816 30 1 GKEF O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O 95595230 HGVQYZBTBWAEFA-UHFFFAOYSA-N 388.806 5.557 30 1 GKEF CCCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 96938366 XEHAWLSJADOIFP-UHFFFAOYSA-N 376.544 6.391 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3ccccc3o2)N1 587729016 BRLLMRHTNVUPTK-ODXCJYRJSA-N 399.263 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(Br)c1Cl 587900310 OCOMDJDPNCWDDJ-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF O=C(/C=C/c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccccc1 1772626651 LYWPTKBJTQTVQG-FMIVXFBMSA-N 384.866 6.528 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC(=O)C=C1C=C3 2356648790 PVOXMLZUXQNIHC-DODBTNORSA-N 392.627 7.459 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC=C(C)[C@H](C)c1c(O)c2ccc(O)cc2oc1=O 2356754673 PTNBQZMCTYXNSQ-KRWDZBQOSA-N 396.483 5.516 30 1 GKEF CSc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1 4648656 ROBLSYGAPPYHTA-FQEVSTJZSA-N 395.568 6.222 30 1 GKEF CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1 43599170 MUYUBDPZROOXQN-UHFFFAOYSA-N 375.597 7.302 30 1 GKEF CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C 49088148 BQKSAYBFUIEOBO-JLZFKDTQSA-N 386.904 5.241 30 1 GKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 169358071 BGAQWBJJHICOJW-HKDRDPIHSA-N 384.523 5.917 30 1 GKEF CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4ccccc4[C@H]3CC[C@@]21C)(CC)CC 195479109 ZPFIZCMUMDVBFE-PUHDZGQXSA-N 394.675 6.325 30 1 GKEF C/C=C(/C)C(=O)O[C@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@@](C)(CCC[C@@]1(C)C=O)[C@@H]3CC2 238758554 LERAQHIYLMTWGE-XTIUHIILSA-N 384.560 5.642 30 1 GKEF C=CCc1cccc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c12 587047294 FHTPHPMKWZZTEX-UHFFFAOYSA-N 379.290 6.932 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OC 587479196 LXOXJPZZECJYFC-NRFANRHFSA-N 396.483 5.187 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C=O)c2C)cc1C 587901018 UMTMUMOIUYRBGQ-UHFFFAOYSA-N 377.871 5.277 30 1 GKEF CCCCCCCCn1cc(CN2CCCCC2)c2ccc(OC(C)C)cc21 1857630287 YNHYWMDEPHZZKP-UHFFFAOYSA-N 384.608 6.775 30 1 GKEF CCCCCCCC=CCCCCCCC1=C(C)N(C(=O)C(F)(F)F)CC1 2356549136 RYFVQMGDIBMAPL-UHFFFAOYSA-N 387.530 7.312 30 1 GKEF CCCCCCCCCCCCCC=CCC[C@@H]1O[C@H]1C(=O)N[C@@H](C)CO 2356619174 WFDZAQUSOQZZAS-FDFHNCONSA-N 381.601 5.288 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(COC(=O)C(C)=CC)CCC[C@@]21C 2356665302 BFNBRPKAWVXVQI-VPTPGNQDSA-N 388.592 5.992 30 1 GKEF CCCCCOc1cc2ccccc2cc1[C@H](O)CC#CCCCC(=O)OC 28528214 YACUEJKKHDKKTC-JOCHJYFZSA-N 382.500 5.179 30 1 GKEF N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1C=CCC[C@H]1CN3 40848036 CIDZJJFBKKWKLZ-KSSFIOAISA-N 394.400 5.527 30 1 GKEF C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 40867303 MEYMOYFCKHPPFL-AMIYGGGRSA-N 388.636 5.969 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1 85831118 QMWWHIYRYXABJH-VWLOTQADSA-N 394.684 8.904 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC 85836201 AZPCZHMEQBFZQM-VWLOTQADSA-N 396.700 8.538 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCC/C=C\CC/C=C/CCCC(=O)OC 195757553 BTRAXSNMQOEDFV-MMAYDTCNSA-N 392.668 8.704 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cccc(C)c12 587911090 HQPLTNCSORMVTF-UHFFFAOYSA-N 395.886 5.795 30 1 GKEF C[C@@]1(c2ccccc2N=[N+]=[N-])c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194136 SORSZYRJWZODPY-RPWUZVMVSA-N 379.467 6.015 30 1 GKEF CCCCn1ccc2c3ccccc3nc-2c1C(=O)/C=C/c1ccc2c(c1)OCO2 1857538524 NFULURLBAWWENH-CSKARUKUSA-N 398.462 5.566 30 1 GKEF CCCCC=CCCCCCCCCCCCCC[C@@]1(O)C[C@H](O)C=CC1=O 2356600915 DGMCGCCDEKLQFP-ILBGXUMGSA-N 392.624 6.425 30 1 GKEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)COC(=O)C(C)=CC)C1 2356658462 SZDJGQLYFTVVBX-NGEJOHNYSA-N 388.592 5.826 30 1 GKEF CCCCCCCC[C@H](CCCCC)CCCC(=CC(=O)O)CNC(=N)N 2356678343 BDYZHTKJWNISBP-IBGZPJMESA-N 381.605 5.598 30 1 GKEF C=C1CCC[C@]2(C)C3=CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]12 257523057 QLTKBNMCVSIWGU-ROUXEAHHSA-N 394.687 8.584 30 1 GKEF C[C@]12CCC(=O)C=C1C=C(Cc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857533704 KIOCIZQSIWLMRI-XMQSEMGDSA-N 389.539 5.059 30 1 GKEF FC(F)(F)[C@]1(C#CC2CC2)NC(=Nc2ccccc2)Nc2ccc(Cl)cc21 1857558999 RAYDPKFFHSBISO-LJQANCHMSA-N 389.808 5.214 30 1 GKEF CC[C@@H]1O[C@H](OC2CC(C)(C)C(=C=CC(C)=O)C(C)(C)C2)[C@H](C)[C@@H](C)[C@H]1C 2356403721 SPMZYFXMWNQOPZ-DDSJPLBQSA-N 376.581 5.932 30 1 GKEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@H]2OC)C1(C)C 2356717491 TUBJHSLNIPVXJL-KTIWRFAQSA-N 390.523 5.568 30 1 GKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(O)cc(O)cc3[C@@]23CC(=C(C)C)C[C@@H]13 2356808867 AKXGRVOOWGJLFD-GVXSCFBNSA-N 394.511 5.698 30 1 GKEF CCCCCCCCCCCCCCN[C@H]1CCC[C@H](P(=O)(O)O)C1 36178446 GFAWKWDBAGVYFO-PMACEKPBSA-N 375.534 5.766 30 1 GKEF in-vivo C#CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC 45336956 OEVCNTKKXWSHFC-UHFFFAOYSA-N 399.853 5.357 30 1 GKEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c(Oc2ccc3ccccc3c2)n1 72185345 HANZYHGMJZMCDQ-AFQQGMHASA-N 389.499 5.449 30 1 GKEF N#Cc1ccc(C(=O)N2CC[C@@H]3C[C@@H]2c2cc(-c4ccc(F)cc4)ccc23)cc1 102867563 XLYIAYMTZLJVFW-HYBUGGRVSA-N 382.438 5.439 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](Sc5ccccc5)[C@@]43C)[C@@H]1CCC2=O 140386790 SHWWAZPVRDSQPB-FGBLIBFFSA-N 394.580 5.858 30 1 GKEF CCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)C(=O)OC 238780220 FUYOKXFRKONETR-UEQSERJNSA-N 398.672 7.300 30 1 GKEF COc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(C(F)(F)F)c1 587095119 AQNWIJPQCMOUOH-UHFFFAOYSA-N 378.247 5.415 30 1 GKEF O=C1C[C@H](c2ccc(C#Cc3ccccc3)s2)Oc2c1ccc1c2CCCC1 587532628 RDPMDPQQJNIQMQ-HSZRJFAPSA-N 384.500 5.733 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(C)=O)c2c1 587641135 KKXMYRHPYGRPDZ-QMMMGPOBSA-N 383.307 6.173 30 1 GKEF CCCOc1cc2c(cc1C#Cc1cc(Cl)ccc1OC)ncn2C(C)(C)C 587907849 VOZLCCAQRMKZFU-UHFFFAOYSA-N 396.918 5.642 30 1 GKEF Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1 653687982 FMACRXFBAPVPLH-MFKUBSTISA-N 387.870 5.743 30 1 GKEF CCCCCCCCC[C@]1(CCC)NCCc2cc3cccc(OC)c3nc21 963046539 KJVVLKWYCXSEQN-VWLOTQADSA-N 382.592 6.525 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2ccccc12 1857591005 TYZODQFZOLNZHR-INIZCTEOSA-N 386.886 5.729 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1 2356737091 SUNXDVSYCBNBMW-HSZRJFAPSA-N 384.472 5.215 30 1 GKEF CC(C)(C)C(C=NCc1ccccc1)=NNc1c(Cl)cc(Cl)cc1Cl 2356856655 SCMCBUZIKAGQOV-UHFFFAOYSA-N 396.749 6.732 30 1 GKEF CC(=O)C1=CC2=CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 29563780 GICZVRHZBBQJEJ-YBYOAESISA-N 397.603 5.605 30 1 GKEF CCCCCCC[N+]12CCC(CC1)C(=O)[C@H]2CCCc1ccc(Cl)cc1 43260536 KPZIEEKDZJQRSO-YAQMXYOYSA-N 376.992 5.811 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)c(C)c1 72184351 PCZNSYILABENOE-CEWCEZGXSA-N 393.531 5.447 30 1 GKEF CC(C)CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 169341798 FSYXEUFZNQYBCI-DRBUTMMVSA-N 377.484 5.674 30 1 GKEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(COC(=O)CC(C)C)C[C@H](O)C[C@]32C)C1 238734973 NOPRTXZONGXDES-MAAXEKJRSA-N 388.592 5.682 30 1 GKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@H](C/C(C)=C/C(=O)OC)OC(C)=O 238746735 MKWGBCMCATZNPA-OIYOKTSVSA-N 376.537 5.226 30 1 GKEF CCCCCCCCOc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cc1Br 586919249 XYHDWVAOKXZPHF-YVEFUNNKSA-N 381.314 5.525 30 1 GKEF CCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348600 AEJYZPJKUZBAPI-LADGPHEKSA-N 384.491 6.400 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(NC(=O)OC(C)(C)C)ccc1F 587916823 WBEYXPYKMPKDJK-UHFFFAOYSA-N 375.827 5.235 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccnc2[nH]1 587964511 AIQQZDIHFZBSHA-ZIGQSTSDSA-N 393.575 5.895 30 1 GKEF C=C[C@]1(CCC=C(C)C)C[C@@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O 1772602477 HSUQGAGUNSIVOE-CJAUYULYSA-N 386.576 6.199 30 1 GKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OCc3ccccc3)CC[C@H]12 2356316273 QEMRLLBWDDHJTM-HQJTZPOCSA-N 376.540 5.880 30 1 GKEF COC(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356805718 VKMSDGFCLFPMBZ-HUDCFXSHSA-N 384.560 5.500 30 1 GKEF N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2)cc1 61921037 GNLCEIDJQAKRQZ-UHFFFAOYSA-N 388.268 5.226 30 3 GKEF O=CN1[C@@H](c2ccccc2)C/C(=N\O)[C@@H](Cc2ccccc2)[C@@H]1c1ccccc1 28711851 CGRPEQXTGWKEMS-XHKKMNSCSA-N 384.479 5.020 30 1 GKEF CCCCCCCCCCCC[S@](=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 43356695 KKPVHUBDLYGUIF-YWBYVHAGSA-N 399.685 5.690 30 1 GKEF Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1CCc1ccccc1 64573942 QLWOWTBVCVENER-UHFFFAOYSA-N 398.535 6.086 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc2ccccc2c1 72101059 KSXXVHCCUFRVFA-RWEWTDSWSA-N 389.499 5.593 30 1 GKEF CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O 85832243 FJQIXVUETDQSIA-UHFFFAOYSA-N 392.580 7.210 30 1 GKEF biogenic CCCCCCCCCCC[C@@]1(OC)Cc2cc(OC)cc(O)c2C(=O)O1 85966069 YVKGWLBNYDIXQP-QFIPXVFZSA-N 378.509 5.377 30 1 GKEF biogenic CCCCN/C(N)=N/c1cc(C)c2[nH]c3ccc(Br)cc3c2c1C 103235141 GSPDSHPAQRCAJT-UHFFFAOYSA-N 387.325 5.036 30 1 GKEF C=CCc1c(O)ccc2c1-c1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O 586989910 ASVPNUDBLAFPMM-UHFFFAOYSA-N 391.426 5.157 30 1 GKEF Cc1csc(SCc2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)n1 587021701 PKRVEVAFIDEOCI-UHFFFAOYSA-N 387.493 5.030 30 1 GKEF C[C@]1(c2ccc(N=[N+]=[N-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337987 QDVFXAAZMCHIMD-IFMALSPDSA-N 389.386 5.747 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4cc([N+](=O)[O-])ccc4c3C#N)c2C)cc1C 587647706 NJQNTTXFIRLVGX-UHFFFAOYSA-N 384.439 5.639 30 1 GKEF C=C(C)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788743 AAKXMHQWBIWFNJ-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF N#Cc1c(/N=C/c2c[nH]c3c2ccc2ccccc23)sc2c1CCCCCC2 653859581 MZXVIKSDFVPGFY-JFLMPSFJSA-N 383.520 6.664 30 1 GKEF CC(C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356539440 OHIIYCVXNFGIMU-GOQZGANQSA-N 382.588 5.730 30 1 GKEF COc1cc(C#Cc2c(-c3ccccc3OC)oc3ccccc23)cc(OC)c1 36388961 YWXOHXBPCZMTTF-UHFFFAOYSA-N 384.431 5.525 30 3 GKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/c2ccc(OC)cc2)c1)CCC=C(C)C 29061903 HMBXJZAWDJNPJL-ZCAUZKLPSA-N 388.551 7.523 30 1 GKEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 103521146 ACGYLCUYBOWGRI-NHKNDPDJSA-N 394.298 5.755 30 1 GKEF CCCCCCCC/C=C/C=C/CCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 238759353 DJAMNFKMIMRSJC-ZJWPFJBESA-N 390.564 5.905 30 1 GKEF N#Cc1ccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587071592 PQOUXPSLKQNVDY-XFFZJAGNSA-N 385.854 5.837 30 1 GKEF FC(F)(F)c1c(Br)ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090767 XJBMIGCHOKQBOV-MRVPVSSYSA-N 399.491 5.268 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1 587162715 IJQCNDAQVUPNAL-UHFFFAOYSA-N 390.805 5.146 30 1 GKEF CCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821384 UOEQLXYJUXTFFY-QAPCUYQASA-N 384.377 6.694 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)c(F)c1 587854479 FXHABJQQZZCYTK-UHFFFAOYSA-N 376.218 5.256 30 1 GKEF CCCCn1ccc2c3ccccc3nc-2c1C(=O)/C=C/c1ccc(OC)cc1 1857537498 USYUTHKZOGTVBV-SDNWHVSQSA-N 384.479 5.846 30 1 GKEF CCCCCCCC=Cc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O 1857597524 VRQKPJCIZIGNJB-UHFFFAOYSA-N 388.507 7.284 30 1 GKEF CCCCCCCCn1ccc2c(OCCCN3CCCCCC3)cccc21 1857747806 ORVUSAPGVPFECP-UHFFFAOYSA-N 384.608 6.647 30 1 GKEF CC1=CCC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C[C@]2(C)O[C@@H]2CC1 2356411910 ASBQOKLWOWIWEO-IMSXRSKXSA-N 384.516 5.411 30 1 GKEF C=C1[C@H](O)C[C@@H]2[C@](C)(CCC=C(C)C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O 2356468020 OGZHFNOXLOPUNW-YQSOIZMPSA-N 388.592 6.294 30 1 GKEF C=C(COC(=O)CCC)[C@@H]1CC=C(C)Cc2cc(co2)CCC=C(CO)CC1 2356600429 LQHUFQYTARWUPY-JOCHJYFZSA-N 386.532 5.319 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356797492 NZHOXFFHBVVFNU-VFHGVWGUSA-N 398.631 6.200 30 1 GKEF [N-]=[N+]=Nc1ccc(OCCCN[C@H]2CCC[C@H]2CCCCCCC(=O)O)cc1 28009801 XPBMTPLITRWNLD-XLIONFOSSA-N 388.512 5.581 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1C[C@@](O)([P@](C)(=O)O)CCN1 36178397 PMGFMZNAXWTMIY-UXHICEINSA-N 375.534 5.418 30 1 GKEF N#CC(CCOc1cccc2ccc(N)nc12)(c1ccccc1)c1ccccc1 71788655 ZBVKDMVOWMBAPD-UHFFFAOYSA-N 379.463 5.096 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@H]1CC[C@@H]2C=O 103243331 HGOFRFROKBOJJV-CQYQQRQISA-N 386.576 6.502 30 1 GKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C 104048094 NYOKMJDBFRNWEN-DVSFFSCISA-N 397.515 5.019 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 118932829 KIOCIZQSIWLMRI-AEFDYNLKSA-N 389.539 5.059 30 1 GKEF CCCCCC/C=C\CCCC/C=C\CCCCCCCCCCCCC 169622580 KFQMIPIUSPCZMY-RJIDASOESA-N 376.713 10.331 30 1 GKEF C=C(C[C@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852773 XJSUFPRPSVYSPS-UVBVHBOKSA-N 388.548 5.081 30 1 GKEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]12 535386011 DOKAHTTXUSOTHL-YVCJEVKHSA-N 386.532 5.394 30 1 GKEF in-vitro [N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621870 MVIFEAUUTDQWDD-UHFFFAOYSA-N 387.628 6.069 30 1 GKEF Cn1c(-c2ccccc2)c(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c2ccccc21 587637685 GBFTVEMRUSYUMU-UHFFFAOYSA-N 391.430 5.563 30 1 GKEF C#Cc1cccc(Nc2ncnc3sc(NC(=O)/C=C/c4ccccc4)cc23)c1 1857545895 VSGLNSVIUIGOFX-VAWYXSNFSA-N 396.475 5.068 30 1 GKEF CC(C)=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O 14637343 WRNYEZGVIHDIGH-YRNVUSSQSA-N 390.479 5.687 30 1 GKEF CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(CO)cc1 43705802 SRSXRXMPDRHMSO-UHFFFAOYSA-N 389.624 7.013 30 1 GKEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2 45367141 QBFDDDOIPJMHCU-LFVJCYFKSA-N 397.518 5.540 30 1 GKEF CCCCCCCC/C=C/CCCCCCCc1nc2cc(Cl)ccc2[nH]1 49878521 FKHHPANXRAKVCO-MDZDMXLPSA-N 389.027 8.406 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1 72186214 TWMCEZWFFWTVFR-CAZBUKLKSA-N 393.531 5.645 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 196177037 IBLOZCAKIPITHP-OVEYZCLDSA-N 396.659 7.619 30 1 GKEF C=C1CC[C@@H](O)C(C)(C)[C@H]1Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 222169003 PZXGSPGNWIJSIR-FDDCHVKYSA-N 394.467 5.112 30 1 GKEF CCC(C)(C)c1ccc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587564252 HFLRXFPQZFFRSH-UHFFFAOYSA-N 398.304 5.464 30 1 GKEF C=CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758578 QVCAHALTERSZDH-YEJXKQKISA-N 399.307 5.353 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2sc(Br)cc2s1 587921302 VMVWLNBHHCRBKU-UHFFFAOYSA-N 383.719 5.787 30 1 GKEF Cc1ccc(/C=C/C(=O)c2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1 1857572067 LPDUJXVIIZGFKE-SDNWHVSQSA-N 398.487 5.753 30 1 GKEF C=CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21 1857613620 XRCYALUBUJHLDO-OEMFJLHTSA-N 384.633 5.470 30 1 GKEF CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O 1857766472 PNUVRHKDATUTDS-SHHOIMCASA-N 397.559 7.167 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356447993 LODVZNAZFNRTCG-VAWZGJIGSA-N 376.537 5.226 30 1 GKEF CC(=O)C=CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356564603 VNMPOZPBVKWCQF-YPWXQOIPSA-N 384.604 6.098 30 1 GKEF C=C[C@@]1(C)C[C@@H](CC=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356639962 KGBJJVNKURZCND-IBVKSMDESA-N 392.539 6.779 30 1 GKEF C[C@@H]1CCCC[C@H]1/N=C(\O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 4660550 IBIWVFBNPXKCBV-CRAIPNDOSA-N 379.460 5.172 30 1 GKEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(O)=C2[C@H]1C#Cc1ccccc1 26577977 HALLMJJHWFISPL-HXUWFJFHSA-N 397.474 5.079 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COP(=O)(O)O)O1 43504152 PNJLFRLVISRYPF-UXHICEINSA-N 392.517 6.125 30 1 GKEF CCCCCCCCCCCCCC[C@H](CO)NCCCCCCCCCC 43552563 JTKSGKBGLRNWKD-AREMUKBSSA-N 397.732 8.169 30 1 GKEF C=C1CCC=C2CCC3=C(C)CC[C@@H]([C@@H](C)CC/C=C(\C)C(=O)OC)[C@@H]3[C@@H]1C2 238777175 SGKKDNJZUZDHLL-MINFHXROSA-N 382.588 6.941 30 1 GKEF CCCCCCCc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587446276 VRUGOBABOBENFC-PXDATVDWSA-N 378.512 5.871 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(C)c1N 587900042 KTKKSLDPKFWCAW-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccc(C#N)cc1)c1ccc(C)nc1 963228186 KXWULBINHKKQBN-RXFWQSSRSA-N 381.523 5.210 30 1 GKEF CCCCCCCCCCCCCCOC(=O)OCCc1ccc(O)c(O)c1 1857644612 HKEZAOHOKAXDOO-UHFFFAOYSA-N 394.552 6.495 30 1 GKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1CC1CCCCC1 44053087 NURLZNHJSLPQJZ-NHCUHLMSSA-N 395.584 5.850 30 1 GKEF CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O 59773340 ZQNDIDYSUDPHEU-LMVSBANXSA-N 392.495 5.935 30 1 GKEF CCC1=C(O)c2c(oc(-c3cc(C)c(C)cc3C)cc2=O)C(CC)(CC)C1=O 102238519 HGFGDMXNMPSJCR-UHFFFAOYSA-N 380.484 5.552 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(CO)=CC[C@@H]23)O1 138861172 PWHAYWTWJLFKJT-HXVOOFQVSA-N 384.560 5.007 30 1 GKEF CCC(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)/C=C(\C)C(=O)/C(C)=C/[C@H](C)CC 166162372 HUBNTOCYINXDKX-BZPGSQFCSA-N 386.576 6.207 30 1 GKEF N#Cc1cc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cc1C(F)(F)F 587049139 LJFOTRXRQWQIQQ-VHSXEESVSA-N 396.199 6.031 30 1 GKEF CCOC(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625508 DBPVKESWQLQKPK-UHFFFAOYSA-N 393.205 5.401 30 1 GKEF FC(F)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccccc1 587626734 ZLVUHNGKVNCXMZ-UHFFFAOYSA-N 393.277 6.734 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)F)nc2ccccc2c1Cl 587915053 QWSKQAZXRQDKON-UHFFFAOYSA-N 378.205 5.888 30 1 GKEF FC(F)(F)c1ccc(/C=N/Nc2ccc(-c3ccc(Cl)cc3)nn2)cc1 653803675 NKRIMBCGUYEIFR-FOKLQQMPSA-N 376.769 5.262 30 1 GKEF FC(F)(F)c1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1 1772580683 XCJASRNEMCYHFT-UHFFFAOYSA-N 375.992 5.865 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@@H]1Cc2cc(C)ccc2C1=O 1772635554 FDNONNIZVXIZQU-NFBKMPQASA-N 385.507 5.167 30 1 GKEF CCC[C@@H]1C(C(=O)Nc2cc(Cl)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 1857535178 IIXZJMYGKNKDGN-CYBMUJFWSA-N 393.314 5.233 30 1 GKEF CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21 101903098 WOKBDCPDAYMRGZ-UHFFFAOYSA-N 393.483 5.860 30 1 GKEF CCCCCCCCCCCCCCCCCCNC(=O)/N=C1\CCCN1 169315561 BRWPRIIVQRLSSP-UHFFFAOYSA-N 379.633 6.739 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 195845413 CHCRRAUYPILYIB-IJOCTUOSSA-N 394.555 5.578 30 1 GKEF C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521618 IPWNDEWZPMDVFF-JOCHJYFZSA-N 378.468 5.235 30 1 GKEF N#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2cccc(Cl)c2)cc1 72135088 QTQZNHJMHNUKJI-UHFFFAOYSA-N 393.877 6.270 30 3 GKEF CCCCCC[C@H](CC(=O)O)C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1 13679402 UOBFNJXLVSPHNN-OAQYLSRUSA-N 396.914 5.984 30 1 GKEF in-vitro O=C(c1ccc(C#Cc2ccccc2)cc1)N1Cc2cccn2Cc2ccccc21 28528394 OZHKOOCLLBQPNC-UHFFFAOYSA-N 388.470 5.097 30 1 GKEF CCCCCCCCCCCCNC(=O)Oc1ccc(C2=NCCS2)cc1 43022659 BNGJKAJIYBXVJX-UHFFFAOYSA-N 390.593 6.189 30 1 GKEF Cc1ccc(/C(=N/O)Nc2cccc(F)c2)c(Oc2ccc(C(C)(C)C)cc2)n1 72184580 VZSVFWOTVDJTRB-UHFFFAOYSA-N 393.462 5.867 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 118933951 UZQLPUCVJYDRKC-CVSNDOPFSA-N 388.551 5.866 30 1 GKEF C[Si](C)(C)C#Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 195245775 AKIGUKMUUREGKD-UHFFFAOYSA-N 392.538 5.555 30 1 GKEF CCOC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O 299811403 NMNWTAGFVBNABC-JCNLHEQBSA-N 394.898 5.984 30 1 GKEF O=C(NO)[C@H](c1ccccc1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 299863914 QFLNIPWNRHTQNI-HSZRJFAPSA-N 392.458 5.625 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587824778 YNNDZVWBJBVYIG-LUQKVYGDSA-N 396.388 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C2(NC(=O)OC(C)(C)C)CC2)c1 587904722 VJURHMROBHFTCN-UHFFFAOYSA-N 397.902 5.262 30 1 GKEF Cc1cc(Oc2ccc(C(F)(F)F)cc2N=CC(C#N)C#N)cc(C)c1Cl 1857589081 KKNRDIMVPUTPPI-UHFFFAOYSA-N 391.780 6.134 30 1 GKEF CCCCCC(=O)CC(=O)C=Cc1cc(CCc2ccccc2)c(O)c(OC)c1 2356376354 SDTIICICSPXYIV-UHFFFAOYSA-N 394.511 5.308 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 2356545807 OROKUKZIDYKSRX-UPCLLVRISA-N 396.483 5.405 30 1 GKEF Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c(O)c1O 49037007 UUOQYXIWAGHVHY-QJOMJCCJSA-N 388.250 5.474 30 1 GKEF Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccc(C#N)cc5)cc34)[nH]c2c1 66112964 MPJADJXHBJGMBD-UHFFFAOYSA-N 391.434 5.144 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc4sccc4c3)cc2=O)C(CC)(CC)C1=O 102814397 AFAFFKVNUYZAAX-UHFFFAOYSA-N 394.492 5.841 30 1 GKEF CCCCCCCC[C@@H]1C(CCC)=NO[C@H]1CCCCCCCC(=O)OC 103250957 VERZSNQCDLNFBK-IRLDBZIGSA-N 381.601 6.812 30 1 GKEF COC1(OC)C(O)=C(CC=C(C)C)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1O 103565219 XVPFGBZFHDBONY-SFQUDFHCSA-N 390.520 5.622 30 1 GKEF biogenic,in-vitro C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CC1CCCCC1 299810290 QLJSQRVXMOGBQC-HUOQBECSSA-N 397.603 5.441 30 1 GKEF Fc1cnc(Cl)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12 587110373 SPBRWUMOIDBQCS-UHFFFAOYSA-N 397.681 5.379 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](C#N)c1ccccc1)CC2=O 587470606 UKAMDYQQUVZRRI-GJZUVCINSA-N 397.474 5.513 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1C 587901367 ZVUMOIJJUNLWBY-UHFFFAOYSA-N 383.919 5.316 30 1 GKEF CCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCC(=O)OCC 66103825 PIJCEZOSZITTQT-LEWJYISDSA-N 384.601 6.551 30 1 GKEF CCCCCCCCCCCCCCCC[C@@]1(C)SC(O)=C(CCC)C1=O 101028050 LXLAMPXKEGKJKZ-XMMPIXPASA-N 396.681 8.502 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 103522762 CJDGFPVGXQLNMU-PMIVHWTLSA-N 387.907 5.738 30 1 GKEF N#Cc1ccc(/N=N/Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F 169312071 FEMLKJRCIBKYPC-UHFFFAOYSA-N 383.255 5.578 30 1 GKEF CC(C)=CCc1cc(/C=C\C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O 210062979 WRNYEZGVIHDIGH-XFFZJAGNSA-N 390.479 5.687 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255253572 OIMXTYUHMBQQJM-DGQHITDFSA-N 392.627 7.459 30 1 GKEF Fc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c(F)c1F 587110312 RGJZVCRJUNVKGW-UHFFFAOYSA-N 398.228 5.609 30 1 GKEF CCCCCCCCCCc1c(-c2ccc(O)cc2)nc2cccc3c2c1CC3 587215849 OKJWTOVPZYDNRV-UHFFFAOYSA-N 387.567 7.389 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OC(C)C 587399751 JVELZOAFVGWFBV-OAQYLSRUSA-N 395.499 5.198 30 1 GKEF N#Cc1cccc(-c2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502943 GRJWUPCYDQFIFY-VWLOTQADSA-N 379.459 5.811 30 1 GKEF C=CCc1cc(/C=N\C2CCCCC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857534159 LBMNWZJTXKBQSD-ONUIUJJFSA-N 375.512 5.973 30 1 GKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356403011 XIDYYUJBKKSTQB-ZAIONCPPSA-N 396.659 7.619 30 1 GKEF CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 27645104 GRBBADRHKWHVML-UHFFFAOYSA-N 394.470 5.603 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 255200919 BTCAEOLDEYPGGE-JYWBCBASSA-N 398.675 7.555 30 1 GKEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587523680 MCCCBZMKANDJKM-QFIPXVFZSA-N 378.468 5.235 30 1 GKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356715060 OWYXOXZSAKVGHJ-OSFFVFOQSA-N 396.659 7.619 30 1 GKEF COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O 585672 BRZZQQPCKOOFIK-HXUWFJFHSA-N 396.483 5.016 30 1 GKEF Cc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C#Cc2ccccc2)cc1 35859669 UAMIODFYAOEDRJ-MHZLTWQESA-N 390.486 5.002 30 1 GKEF N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1 40392841 QRXJNCQZXDQFDY-UHFFFAOYSA-N 398.401 5.028 30 1 GKEF C(=C/c1ccccc1)\C=N\c1sc2c(c1-c1nc3ccccc3s1)CCC2 96915068 LHKMAHZEHXKCDX-XPIRNMDISA-N 386.545 6.929 30 1 GKEF Clc1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901094 IZIZSXIUSZTMEY-UHFFFAOYSA-N 397.659 5.639 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C=O)CC(C)(C)C3)c1 587367873 ZFMJVSPKFJDQLL-INIZCTEOSA-N 385.463 5.912 30 1 GKEF C[C@H](S)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379616 YYRJHQMACFCSFK-NNIZRDCOSA-N 394.467 5.104 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587634231 VIDNVVDMOQQDQT-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2N=[N+]=[N-])N1 587748440 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380.447 5.421 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ncc[nH]c-2n1 587965796 YCBTXNINADLMAP-PEFNEFTPSA-N 394.563 5.241 30 1 GKEF Cc1c(C(=O)/C=C/c2ccc(Cl)cc2)cc2cccn2c1C(=O)c1ccccc1 1857773964 WQSOQXWGOHUNFM-SDNWHVSQSA-N 399.877 6.028 30 1 GKEF CCCCCCC=CC[C@@H](CC)CCC[C@H](CCc1ccccc1)CC(=O)O 2356349256 APKIEHGOXFERQX-ILBGXUMGSA-N 386.620 7.823 30 1 GKEF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C 2356583070 IBLOZCAKIPITHP-GQNRVXHFSA-N 396.659 7.619 30 1 GKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356692683 GWOSBUGZGFVDDS-INBSLDCHSA-N 398.631 6.776 30 1 GKEF CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@H]6CC#CC[C@@]35CCC[C@H]4C[C@@H](C)[C@@]25CC1 2356768051 JOEZJAIALYZALF-FCVHBSQGSA-N 375.600 5.951 30 1 GKEF CCCCCCCCCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O 14970989 PGTXFXPDRFSQPT-JOCHJYFZSA-N 398.499 5.803 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccncc2o1 34803713 YUKKCNDYUJUINO-KTKRTIGZSA-N 384.564 7.443 30 1 GKEF CCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163452504 FXQXWIYIOMSNRP-LCXUMUOTSA-N 399.575 5.442 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3cccc(Cl)c13)CC2=O 587459580 DIYZWMRMXWNXIJ-JOCHJYFZSA-N 394.858 5.254 30 1 GKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C 2356307377 USWVYNUDCNYYRA-WWEAESLWSA-N 397.647 7.634 30 1 GKEF C#CCCCCCCCC[C@@H]1C[C@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356338343 UXKZOPYFVROQDL-VSKRKVRLSA-N 380.569 5.281 30 1 GKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC=C(C)C)C[C@H](O)C[C@@H]1O 2356605658 NKUWZTDZPOACGI-KOSMKIBWSA-N 398.631 6.510 30 1 GKEF CC(C)=CCC[C@@]1(C)CCc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)C1 2356620075 DMQHGIUYZKPRCK-SANMLTNESA-N 390.523 6.235 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1CCCCNC1=O 43450683 BWGOAOACMMNLND-MZMPXXGTSA-N 392.628 5.809 30 1 GKEF CCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)n[nH]1 143748131 YJAVCYCWFKSOLY-UHFFFAOYSA-N 383.624 7.886 30 1 GKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2Sc1ccccc1 253693062 XULKUZBNLSFKOP-YGHIHULVSA-N 392.564 5.634 30 1 GKEF C/C=C(/C(=C1C=CC(=O)C=C1)c1ccc(OCCN(C)C)cc1)c1ccccc1 299854503 ZVUNKBAZVLMJAE-PFKHKWDZSA-N 385.507 5.179 30 1 GKEF CCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603699 QXOZVWLQCIGHJK-GMAHTHKFSA-N 396.527 6.643 30 1 GKEF CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N 1772583877 QNYOMZLPFQSWLB-UHFFFAOYSA-N 399.418 5.289 30 1 GKEF CCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1 1857536424 PYYYIZDGSUPVLZ-UHFFFAOYSA-N 392.547 5.381 30 1 GKEF CCCCCCCCCC=CCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O 2356343847 VSRFLISPWPFUNO-IBGZPJMESA-N 375.553 5.630 30 1 GKEF CC1=N[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1 2356490535 MIMZOPGRBINHSA-KHZGCHOXSA-N 381.604 6.394 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@@]2(O)CCCC24CCCC4)C3)C1 2356769945 RUANORPDIAXBTP-GGPXUCSVSA-N 394.643 7.517 30 1 GKEF CCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2 13488913 ODXOMIJQMWERID-UHFFFAOYSA-N 380.582 6.584 30 1 GKEF CCCC[C@@H](CC)CN/C(=N/c1nccs1)Nc1cc(C)nc2ccccc12 26159639 YUHQZQHOBASSTJ-QGZVFWFLSA-N 395.576 5.905 30 1 GKEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1 29233175 TZSWPJKFZFBSHO-UHFFFAOYSA-N 394.736 5.349 30 1 GKEF CC1=C([C@H](CCCCCC(=O)O)c2ccc(F)cc2)C(=O)c2ccccc2C1=O 101507375 WKCJFRYCYWWCKB-GOSISDBHSA-N 394.442 5.340 30 1 GKEF C=CC(C)(C)c1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2 238755144 LHDPFNOOBDTSQK-UHFFFAOYSA-N 378.424 5.005 30 1 GKEF C[C@]12CC[C@@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253930046 WFSMLUZTOHJLKX-QRDXLCNZSA-N 390.567 5.946 30 1 GKEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(Cl)cc(C#N)cc4[nH]3)c21 587030981 MZRBNHGBIDLDIV-GFCCVEGCSA-N 392.915 6.047 30 1 GKEF COc1ccc(Cl)c(-c2ccc(-c3nc4cccc(C#N)c4[nH]3)cc2F)c1 587143764 YSRFHVOQKSMQKF-UHFFFAOYSA-N 377.806 5.570 30 1 GKEF CCCCCC/C=C/CCCCCCCC(=O)c1coc2ccc(Cl)cc12 587277044 ZTGUBYHOFFRTCY-BQYQJAHWSA-N 388.979 8.526 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(Br)sc2ccccc12 587921278 ZCSOJEHYUDCGMA-UHFFFAOYSA-N 377.690 5.726 30 1 GKEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1 1857580302 YQJWVKSNBIEQHS-VXLYETTFSA-N 380.454 5.379 30 1 GKEF CCC=CCCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O 2356420871 QOVKJPVDCVBFJX-LOSJGSFVSA-N 392.624 6.425 30 1 GKEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356805719 VKMSDGFCLFPMBZ-LEKRTISCSA-N 384.560 5.500 30 1 GKEF O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(F)cc2)C1 36388257 UWPJQZUTIJNDGM-LJQANCHMSA-N 390.429 6.074 30 3 GKEF C=C(CCCC(C)C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 13387082 UYTUOBVSKUYFBB-LXQBRLTBSA-N 384.648 7.309 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CCc2c(O)ccc(O)c2C1 28255706 IBTUFNZMRMJZBK-XJXBIZEQSA-N 396.571 5.674 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Br)cc1)C2 49071192 AYCKYQZPQHKMFZ-HBMCJLEFSA-N 399.332 5.168 30 1 GKEF C=CCN1[C@H]2CC[C@@H]1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2 73197850 RQAXYGUBABXSAE-PSWAGMNNSA-N 395.493 5.810 30 1 GKEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC 85831805 MZWQZYDNVSKPPF-ROUUACIJSA-N 386.529 5.042 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCNC(=O)C1(/C(N)=N/O)CC1 142106317 MGRPDFWGFIXTNE-UHFFFAOYSA-N 395.632 5.891 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2c1 587135113 SLSPSLZHTKDTRE-UHFFFAOYSA-N 384.251 5.233 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1Cc2c1nc1cccc3c1c2CC3 587214328 RXHRIQVSGQSGGQ-JOCHJYFZSA-N 377.616 8.064 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1c2nc2cccc3c2c1CC3 587215930 XBVBJAZMZAHQKT-PEDAOZHASA-N 397.562 5.879 30 1 GKEF N#CC[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504783 GCSKUNSAWFAIFW-OAQYLSRUSA-N 385.385 5.359 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1-c1nc2cc(N)ccc2o1 587916838 SKBGVNSZLAJHJZ-UHFFFAOYSA-N 392.817 5.278 30 1 GKEF CCCCCCCCCCC[C@@]1(CC)NCCc2c(Cl)cc(Cl)cc21 963101479 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587175281 ASAWNCGNSAKOSU-UHFFFAOYSA-N 397.681 5.379 30 1 GKEF C=CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587477077 DVDZBBJLIZGJKZ-HSZRJFAPSA-N 388.463 5.769 30 1 GKEF N#Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCCCC1 587515546 USCZMUFZSKRILR-DEOSSOPVSA-N 386.495 5.134 30 1 GKEF CC(C)(C)C(C=NNc1ccccc1)=NNc1c(Cl)cc(Cl)cc1Cl 2356313754 XSUZBZRFFXXIES-UHFFFAOYSA-N 397.737 6.559 30 1 GKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CCC2=CC(=O)C=C[C@@]21C)C(C)C 2356440466 CSRCULPUKGHSCS-YQNNZTOJSA-N 396.659 7.619 30 1 GKEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccccc1 43075000 APYXVASDIFELRE-XCQFTPQJSA-N 388.596 5.284 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)s1 43705932 PDASVGPKXQHEJH-UHFFFAOYSA-N 395.653 7.818 30 1 GKEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccccc2)cc1 71329666 KUEZHXQJKARVEG-KOEQRZSOSA-N 383.451 5.024 30 1 GKEF CN1CCC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1 95592413 GLOCWSIKMOJBDR-UXHMZNKVSA-N 393.314 5.017 30 1 GKEF N#C[C@@H](C(=N)Sc1ccccc1F)[C@@H](C#N)C(=N)Sc1ccccc1F 169715845 CQZCGOIUHBLHBQ-VXGBXAGGSA-N 386.452 5.083 30 1 GKEF Cc1ccsc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379482 YHDJVIJHHZUBRU-SIKLNZKXSA-N 393.439 5.069 30 1 GKEF CCCCCCCCc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404303 DLEGXOKIYATQTL-VWLOTQADSA-N 379.544 6.361 30 1 GKEF CCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523356 HYJZKRWQRNFUDT-JOCHJYFZSA-N 384.604 7.600 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C(=O)O)=CC[C@@H]23)O1 1857571318 CTSVZRAXIDMCJX-AWTDKLLZSA-N 398.543 5.099 30 1 GKEF C=C[Si@@](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC 1857622399 IJJVKDGLHWCWPT-MLSBFANZSA-N 394.631 5.346 30 1 GKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@@H](C)C3)c2O)c1 1857748108 APZPMQGGVLEISK-GOSISDBHSA-N 377.528 5.454 30 1 GKEF COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 4410042 VDMOFDFYCVDEHP-AWQFTUOYSA-N 378.284 5.572 30 1 GKEF CCCC[C@@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 6019340 RFRXJCCNBXBDKH-OTQKEVMUSA-N 398.443 5.812 30 1 GKEF C=C(C[C@@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 34571677 XJSUFPRPSVYSPS-MHGNLIAQSA-N 388.548 5.081 30 1 GKEF CCCCCCCCCCCCCCCCOC[C@@H](CN(C)CCO)OC 38143131 YFPBLEHKFFYPMS-HSZRJFAPSA-N 387.649 5.423 30 1 GKEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3c(ccc4ccccc34)OC[C@H]21 40943271 VFYWRYGVBYHWMB-WIYYLYMNSA-N 396.442 5.074 30 1 GKEF C=CCc1cc(/C=N/C2CCCCC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 43063021 LBMNWZJTXKBQSD-YZSQISJMSA-N 375.512 5.973 30 1 GKEF CCCCCCCCCCCCCC[C@H](O)CN1CCN(CCCC)CC1 73197221 WQYBROUCJJGFSS-DEOSSOPVSA-N 382.677 5.856 30 1 GKEF CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N)cc2)N1 84375199 VXUHWEDQPUIZBU-RBBKRZOGSA-N 391.625 5.010 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1 103177203 PMFSSQDLBPYZDD-OVCLIPMQSA-N 397.430 5.441 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 104048182 CMNYEFLNHLYQBJ-KAKMCVKYSA-N 393.405 5.323 30 1 GKEF CC1(C)CC(=O)C/C(=N\Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)C1 195750669 IVGKSFQJZNSROX-AUEPDCJTSA-N 399.709 5.004 30 1 GKEF C=C(CC/C=C1\CC[C@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@H]2C[C@@H](O)CC[C@@]21CO3)C(C)C 255210075 FTLICNMHWMKCKU-NGQDSAPBSA-N 398.631 6.442 30 1 GKEF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)CC1 586878973 CCSRCCTVCFDGED-IYARVYRRSA-N 382.511 6.437 30 1 GKEF N#Cc1cc(Br)c2nc(-c3sccc3-c3ccc(F)cc3)[nH]c2c1 587163460 JDJKEDRZDXFNLS-UHFFFAOYSA-N 398.260 5.732 30 1 GKEF CCCCCCC[C@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450476 MCUGBPQLBRPXGT-HYBUGGRVSA-N 380.484 5.404 30 1 GKEF C=C(C)COc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591391 CIHIPKFWFPLAMU-ZJSXRUAMSA-N 388.419 5.050 30 1 GKEF CCCCCCCCCC[C@H]1C[C@H](C[C@H](COC(C)C)OC(C)C)C(=O)O1 685935581 MYMFCHCZTRGHCN-BHIFYINESA-N 384.601 6.058 30 1 GKEF biogenic,in-vitro C=CCn1cc(CCCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21 1772641803 YFTJSIQHHPWOLI-UHFFFAOYSA-N 376.544 5.235 30 1 GKEF C=C[C@@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356504695 BKKZEVRYIWEPSO-TZBPAAKISA-N 398.675 7.411 30 1 GKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356802020 QZDFWWJJVPACDE-GUFQPGLZSA-N 380.616 7.293 30 1 GKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccc(O)c(Cl)c3)C2=C(O)C1 5799232 YUCPOPDURYJNMX-IBGZPJMESA-N 399.918 5.859 30 1 GKEF Cc1cc(N/C(=N/[C@@H]2CCC[C@@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 26156994 VOMKUDXPYCVXAU-QGPMSJSTSA-N 393.560 5.704 30 1 GKEF C/C(O)=N\c1ccc(-c2ccc3ncc(-c4ccc(/N=C(\C)O)cc4)n3n2)cc1 82082629 UQZSQZVDMVDFEF-UHFFFAOYSA-N 385.427 5.279 30 1 GKEF CCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 103288153 RIFVBVNDPQBXJC-FQEVSTJZSA-N 375.434 6.135 30 1 GKEF O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)C1=C(O)c3ccccc3C1=N2 104016971 XKOWVGHROHSLPD-AOMKIAJQSA-N 393.442 5.550 30 1 GKEF CC(C)(C)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586911429 YDGNNPDLDSQCDO-HSZRJFAPSA-N 382.548 5.510 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c(Cl)cccc1Cl)CC2=O 587461139 POFGNTITUTWFOE-HXUWFJFHSA-N 390.266 5.426 30 1 GKEF CCCCCCCc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587490148 RVWPDAPGRQBMFX-SANMLTNESA-N 394.555 6.738 30 1 GKEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504885 GUVSILGKDHXZCT-UYAOXDASSA-N 385.385 5.225 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N=[N+]=[N-])c2)N1 587743348 DIEFNDRCTONNBH-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1cc(C)ccc1[N+](=O)[O-] 587902389 DLSWZHIXXUVCOM-UHFFFAOYSA-N 393.826 5.757 30 1 GKEF COc1ccccc1Oc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1 587921777 YOSMAODYQPZUJZ-UHFFFAOYSA-N 384.460 6.150 30 1 GKEF CC#CCCCCCCCc1nc2cc(OC(C)C)c(Br)cc2[nH]1 587957424 ZQZSNESQZKUEFX-UHFFFAOYSA-N 391.353 6.019 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1)CCC=C(C)C 653718354 OGMLJJCGBCHNLU-KWYINTIXSA-N 399.500 8.401 30 1 GKEF C#C[C@H](Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12)c1ccccc1 653913837 CRAMJEHRLWTJNT-HNNXBMFYSA-N 377.658 5.210 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CC[C@@H]1O 40864429 GEDZSPSXDFIJGT-BFPXWSBVSA-N 382.397 5.480 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cccc(Cl)c1Cl 103521114 MWKNSICRYSJFLO-KRWDZBQOSA-N 392.282 5.531 30 1 GKEF CCCCCCCC(=O)S[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139302045 AYNMVDKDZMNRJT-SFHVURJKSA-N 399.387 6.552 30 1 GKEF C=C(C[C@H](O)/C=C(/C)CC/C=C(/C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O 238786792 QDIVBOSSFQXZDN-GTYYERRKSA-N 386.576 5.609 30 1 GKEF C[C@H](c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccccc1C(F)(F)F 587097056 GYQBZNKNPQYLNA-QMMMGPOBSA-N 376.275 5.891 30 1 GKEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622808 UEDTZYAMWMOEFU-UHFFFAOYSA-N 389.615 5.138 30 1 GKEF N#Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(Cl)cc1 587625796 MIWNCWHDHAWLFA-UHFFFAOYSA-N 388.698 6.398 30 1 GKEF COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4cccc(F)c4c3C#N)c2C)cc1 587635167 DXIOBHCIASHODS-UHFFFAOYSA-N 387.414 5.040 30 1 GKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc(NC3CC3)c2)c(C)c1 653707448 VFIHALOAKNENPI-UHFFFAOYSA-N 384.483 5.989 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(O)ccc2ncccc12 963187654 IXEKTIRAZIFEMB-ZEQKJWHPSA-N 391.474 5.153 30 1 GKEF CCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC 2356412795 BTRAXSNMQOEDFV-UHFFFAOYSA-N 392.668 8.704 30 1 GKEF CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1 1550228 BIPSRDWDLVRJIU-UXBLZVDNSA-N 384.519 6.519 30 1 GKEF COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC#N)c1 45300272 FSTBVZXFEDKKEH-UHFFFAOYSA-N 380.451 5.120 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C/C(C)=C\Cc1oc(=O)c(C)c(O)c1C 83924266 AJMZNTNWNUXQMW-ASLMDGCDSA-N 376.496 5.758 30 1 GKEF in-vitro CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1Cl 103180744 LBIGQKOWEACURY-UMEHKHTKSA-N 381.863 5.215 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C(=O)O 169621852 ZGKCSVQTKVOXKZ-JWQCQUIFSA-N 396.700 9.165 30 1 GKEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCSCCCN(C)C 201552732 KSNHIBPGURZLRA-VXKWHMMOSA-N 399.685 6.304 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(C)=O 238777306 XPGASJBKSKJWKV-HLZYPZQWSA-N 378.553 5.308 30 1 GKEF C=CC[C@H](/C=C/C(=O)Nc1ccc(F)cc1C(=O)O)OCCCCCCCC 261071695 AFIJSKZSKGWIKO-QIXNEVBVSA-N 391.483 5.340 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(COc3ccccc3C3SCCS3)nc2c1 587042969 WSGPKMOEJHPXPL-UHFFFAOYSA-N 387.917 5.146 30 1 GKEF Fc1cccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1C(F)(F)F 587097229 HGVZFFXNNNRXTQ-UHFFFAOYSA-N 399.216 5.437 30 1 GKEF N#Cc1c(-c2cccc(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626979 ZOZCORVMGVTBNY-UHFFFAOYSA-N 388.698 6.398 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(S)n2CC(C)C)cc1 587919262 WRUWELHSMAWCQC-UHFFFAOYSA-N 396.943 5.557 30 1 GKEF C[C@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1cccc(C#N)c1 2356357101 OUVNBJWJTRLTKP-LEWJYISDSA-N 383.532 5.704 30 1 GKEF COC1=C(O)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)C1=O 2356493606 ZLTFLFCUZANMSK-SFHLNBCPSA-N 376.537 5.408 30 1 GKEF C=C1[C@H](C)CC[C@]2(C)CC[C@@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 2356681338 QMCCQMFQNJDAHG-DWMXYPROSA-N 398.675 7.245 30 1 GKEF C=CC(C)(C)Oc1c2c(c(C(C)(C)C=C)c3oc(=O)ccc13)OC(C)(C)C=C2 5762050 JUUQZEDESBYHJJ-UHFFFAOYSA-N 380.484 5.784 30 1 GKEF biogenic,in-vitro CC(C)CCCCCC/C=C\CCCCCCCCC[C@H](O)C#CC#CCO 14592773 PQJKCAKDOAODCG-GBIIYKRXSA-N 388.636 6.410 30 1 GKEF CC(C)CN/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72179961 PHELBPJMRCRPCI-UHFFFAOYSA-N 375.428 5.155 30 1 GKEF CCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1 73240850 OPKRCSLXYVBUAL-UHFFFAOYSA-N 383.622 5.370 30 1 GKEF CCCCCCCCCCCCn1c(-c2cccc(Cl)c2)n[nH]c1=S 95595134 JNHMVWVZFOSRAW-UHFFFAOYSA-N 380.001 7.182 30 1 GKEF C#CN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C 96142453 RLECOVQTJXSTIO-MSOLQXFVSA-N 381.560 5.933 30 1 GKEF CCCCC/C=C/CCC(=O)OCCCCCCC[C@@H](O)CCCCCCC 238761098 ZQTVKZXQONBGCC-ZXFWNXIDSA-N 396.656 7.508 30 1 GKEF N#Cc1cccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O)c1 587501875 CRMVEMOCIJUZIS-XMMPIXPASA-N 395.458 5.516 30 1 GKEF CCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812987 MJEOHMURZXTBHU-KKSFZXQISA-N 398.404 6.868 30 1 GKEF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(C#N)cc(Br)c2[nH]1 587951679 YBIKXGIVAWPWHP-GHJWDPDVSA-N 376.298 5.243 30 1 GKEF CCCCCCCCC=CCCCCCCCNC(=O)NCc1ccccc1 2356335759 FFRBOORQGDEJEA-UHFFFAOYSA-N 386.624 7.133 30 1 GKEF C=C(C[C@H](O)C(C)=CCC[C@@]1(C)O[C@@H]1CCC(C)=CCOC(C)=O)C(C)C 2356647214 FJKRTEHKFZYJAN-YTFSRNRJSA-N 378.553 5.123 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 13783348 MECHNRXZTMCUDQ-SXUPKDSSSA-N 396.659 7.641 30 1 GKEF C=C(C)[C@@H]1Cc2c(ccc(O)c2OC)-c2cc3c(c(OC)c21)C=CC(C)(C)O3 14637303 RMFYWBHJYRTCMB-INIZCTEOSA-N 378.468 5.476 30 1 GKEF biogenic CCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1Cl)CC2 28117278 FCKNYMJOHKWEJH-UHFFFAOYSA-N 379.895 5.320 30 1 GKEF N#Cc1c(-c2ccc(NC3CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12 45350731 IIMVLDPGRVITQN-UHFFFAOYSA-N 390.796 5.205 30 1 GKEF CCC1=C(O)C2=C(O[C@@H](c3cccc4ccccc34)CC2=O)C(CC)(CC)C1=O 66114090 NGRSJNRBSUCIMA-HXUWFJFHSA-N 390.479 5.736 30 1 GKEF C=C1C=C([C@H](CCCCCCCCCCCCCCCCC)OC)C(=O)O1 85886036 XJDMUOHWHWKALY-QHCPKHFHSA-N 378.597 7.260 30 1 GKEF biogenic,in-vitro C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169322033 GTJUESKPUVZGKA-QBVSUAIGSA-N 389.326 6.016 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](CCCc1ccccc1)c1ccc(Cl)cc1)C2 254134695 XNVAEUZBJSTUBX-KMDXXIMOSA-N 396.962 6.033 30 1 GKEF CCOc1cc(NC2CCCCC2)c(N)cc1C#Cc1cc(Cl)ccc1OC 587900201 JAFDYOGCLSDJHU-UHFFFAOYSA-N 398.934 5.474 30 1 GKEF CCCCCCCCCCCCCCCc1c(O)c(OC)cc(OC)c1Cl 1857615462 LOYIDEKETTZLFY-UHFFFAOYSA-N 399.015 7.697 30 1 GKEF CCCCCCCCn1cc(CNC[C@@H]2CC[C@H]3C[C@H]3C2)c2ccc(OC)cc21 1857644163 KUHYXMVQKYITTH-BHIFYINESA-N 396.619 6.536 30 1 GKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2ccc(N=Nc3ccccc3)cc2)C1 1857748950 SUQCNZSNLGXHRK-HXUWFJFHSA-N 375.472 5.030 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]32)=CC1=O 2356407544 DTJUNPJMMRVEIX-RVFMDILKSA-N 397.603 5.773 30 1 GKEF CCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O 29569850 YTQNBLLXFMVGGN-UHFFFAOYSA-N 392.462 5.079 30 1 GKEF C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2C1CCCCC1 71318015 LLUBAJDYDAQGSK-IAPPQJPRSA-N 376.628 8.737 30 1 GKEF CCCCCCCCc1cc(CCC)c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1 72107411 AWYJSWGTANCSHP-ULJHMMPZSA-N 393.575 6.572 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 85547222 YEMKOKVPDACXID-OIPLLSDUSA-N 384.604 5.886 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O 95604942 HBPIJBJNZIQQNU-UHFFFAOYSA-N 392.580 6.440 30 1 GKEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1O 101798091 XRLZDQIWOVMUSY-GLCXQPEJSA-N 398.499 5.516 30 1 GKEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 104070671 KLRCSSZAKNGVCJ-UUZBPDLYSA-N 383.488 5.180 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 253733550 GTJUESKPUVZGKA-BNDYDIFVSA-N 389.326 6.016 30 1 GKEF CCCC(CCC)C(=O)ON=C(Cn1ccnc1)c1ccc2ccccc2c1 254132958 QLZBDSPFYPCINX-UHFFFAOYSA-N 377.488 5.200 30 1 GKEF CCN(C(C)=O)c1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299863168 ORCKXRWVSVDFEI-CFDLBASYSA-N 398.550 5.721 30 1 GKEF N#Cc1ccc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2c1 587082395 MNKAKJXPABVZPI-UHFFFAOYSA-N 380.838 5.970 30 1 GKEF CCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817437 BZWZBCIJURKWPK-YWZLYKJASA-N 384.377 6.694 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(=O)OC(C)(C)C)c(C)c1 587903752 OOTGTWHOJZHSTF-UHFFFAOYSA-N 385.891 5.712 30 1 GKEF COC(=O)CCCCn1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908595 CFWDYPYOCDFYIG-UHFFFAOYSA-N 395.886 5.046 30 1 GKEF ClC1=C(Cl)C(Cl)=C(Cl)C1=NN(c1ccccc1)c1ccccc1 1772574980 IPBBSGYAKBMDSS-UHFFFAOYSA-N 384.093 6.573 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 2356759610 FNCUIBSVSDQFCR-FYCLDYGYSA-N 399.575 5.269 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=NCC(C)C)C=C(N)C1=O 2356815471 CRXVOXYTXCSTCL-ODQPLOLNSA-N 398.591 5.510 30 1 GKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)ccc2CN(C)C)c(F)c1 28475647 LFTULKVHKHTQJS-SDNWHVSQSA-N 389.470 5.459 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)NC(C)C)c2ccccc2)=C(C)C1=O 43260047 YYKUTPHTHSNTGR-OAQYLSRUSA-N 395.543 5.050 30 1 GKEF CCCCCCCCCCCCCCCCNCc1ccc(C(=O)O)cc1 43705987 GFKZTKLFVVUGQW-UHFFFAOYSA-N 375.597 6.956 30 1 GKEF CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21 72106202 AKOXZFJZEKKQHB-UHFFFAOYSA-N 395.499 5.519 30 1 GKEF C[N+]1(CC2CC2)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 84616276 AINYDMAWYSRABK-OEBQSKJWSA-N 385.575 5.684 30 1 GKEF C=CC[N+](CC)(CC)CCN(C)C(=O)CCCCCCCCCCCCC 96906269 NOELMPNAVZDDHG-UHFFFAOYSA-N 381.669 6.189 30 1 GKEF CCCCCC#CC[n+]1ccn(CCCCCCCCC[Si](C)(C)C)c1C 195396108 UXZVVHMEQIYWJC-UHFFFAOYSA-N 389.724 6.737 30 1 GKEF CC(C)=CCC[C@@]1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)C1 238761558 DMQHGIUYZKPRCK-FQKQOIFNSA-N 390.523 6.235 30 1 GKEF CCCCCCCCCCCCCC/C=C\C/C=C/C/C=C\CCCC(=O)O 238784865 XQNWNUVNDFXTBX-PAYXCKOJSA-N 390.652 8.781 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CCC4=C(Oc5ccccc5)C(=O)CC[C@]43C)[C@H]1CCC2=O 253688768 KMBJGBORVZMBPG-PDICYQEDSA-N 378.512 5.494 30 1 GKEF N#Cc1cccc(-c2c(-c3ccc(Cl)nc3)[nH]c3ccc(F)c(Cl)c23)c1 587627737 BIASNRKYYXFXPT-UHFFFAOYSA-N 382.225 6.214 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1csc2ccccc12 587899096 RZCHFMGLKVEMRJ-UHFFFAOYSA-N 388.319 5.113 30 1 GKEF CCCCCCC=CCCCCCCCCCc1cc(O)cc(O)c1C(=O)O 2356630397 OECLBKHEMNCHIB-UHFFFAOYSA-N 390.564 6.986 30 1 GKEF CCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCC 2356689352 GFBSHDWSMXFWQE-UHFFFAOYSA-N 376.669 9.120 30 1 GKEF CCOc1ccc(N2CCc3c2nc2ccccc2c3/N=C2/CCCN2C)cc1 758928 UEIHMWAEAAXLQJ-ROMGYVFFSA-N 386.499 5.083 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/Oc5ccccc5)CC[C@]34C)[C@@H]1CC[C@@H]2O 38807112 AZMNTBRRXKTGOB-ICLVWYHDSA-N 381.560 5.825 30 1 GKEF CC1=C[C@H](c2c(O)cc(O)c(C(=O)/C=C/c3ccccc3)c2O)[C@@H](C(C)C)CC1 59773344 AFJBDWHCOLAFQN-LZNDSBFYSA-N 392.495 5.795 30 1 GKEF CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 103529436 SBMHLNCDIYQRFE-NRFANRHFSA-N 383.491 5.761 30 1 GKEF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587196455 VWPWTSZQMDOEOI-UHFFFAOYSA-N 396.878 5.435 30 1 GKEF C=C(C)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590812 AWXRNZLZXDHIJV-URXFXBBRSA-N 388.419 5.050 30 1 GKEF COc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Cl)cc2Cl)c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c1ccnc2cc(C(F)(F)F)ccc12)Nc1nccs1 29568982 LNUOFVZLKNKSRF-UHFFFAOYSA-N 393.438 5.198 30 1 GKEF COC(=O)Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299858800 GYUHSLQMBCQDIP-DLKVDTICSA-N 386.495 5.526 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4ccsc4)c3)nc2c1 587025115 HEDCPJUWLQGRCU-UHFFFAOYSA-N 380.270 5.593 30 1 GKEF Fc1cc(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587094800 HWILACDHCJJUBH-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@H]2C1 2356593415 JOOKCBDAPGWADA-ZILOHOTNSA-N 380.484 5.027 30 1 GKEF CCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40864602 HKUPNXCAYHRNIK-ADSUZPRUSA-N 399.491 5.085 30 1 GKEF CCCCCCCCCC[C@H](O)CCCCCCCCCCCCCC(=O)O 102183954 JIUVLHYELZYWJO-DEOSSOPVSA-N 398.672 8.034 30 1 GKEF CC1(C)Oc2cc(O)c(C(=O)/C=C/c3ccccc3)c3c2[C@@H]2C[C@@](C)(CC[C@@H]21)O3 238736878 WNLBTQUQQKWXAK-BELHPYFKSA-N 390.479 5.494 30 1 GKEF Cc1noc(C)c1-c1cccc2c1CCCN2c1ccc(C#N)c(C(F)(F)F)c1 1857550613 USEPPLVXHIJDJD-UHFFFAOYSA-N 397.400 5.933 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@H]1OC(=O)C=C1CO 2356541199 QQKDQHJTKIBERS-MIXOYVSQSA-N 386.576 5.746 30 1 GKEF O=C1CC2(CCC2)CC(O)=C1[C@@H]1C2=C(CC3(CCC3)CC2=O)Oc2ccccc21 3918755 CACDPSGACXRJRO-OAQYLSRUSA-N 390.479 5.295 30 1 GKEF CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1 36294638 NNWPXGZOIZSJCT-NHCUHLMSSA-N 382.588 7.395 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC[C@H](C)[C@H]1CC3)C(C)C 255192518 AFAORUFDEOMGAB-JREOFADTSA-N 396.703 8.974 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12 587138695 QRDRNBMSRONUBC-UHFFFAOYSA-N 390.389 5.602 30 1 GKEF C=CCC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357581 ULVCMSBEWWJMAQ-GMAHTHKFSA-N 378.399 5.345 30 1 GKEF C#CCOc1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 587564429 SBFAHUPUORYIHH-UHFFFAOYSA-N 395.178 5.023 30 1 GKEF CC#CCCCCCCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587956629 HUJCODFQZOKLCM-UHFFFAOYSA-N 387.552 6.746 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356452969 JRMPVNVOLQJLJX-CHRKGONUSA-N 396.659 7.763 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356748132 XGDXMNWMKFMRKV-ROKPMTFOSA-N 390.564 5.920 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O 31394551 LRSMBOSQWGHYCW-XPFYNQGISA-N 392.495 5.935 30 1 GKEF biogenic,in-vitro CCCCCCCCCc1ccc([C@@H]2CC[C@@H](CCP(=O)(O)O)N2)cc1 36178339 IILANYBHYYNGJK-SFTDATJTSA-N 381.497 5.341 30 1 GKEF CCCCCCCCCC/C(CCCCCNc1ccc(C(=O)O)cc1)=N/O 43599083 LKBLFUGOCFZHSI-LVWGJNHUSA-N 390.568 6.718 30 1 GKEF CCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C 82158295 CFVJPGHBMTVIDE-UHFFFAOYSA-N 391.596 6.543 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C\c3ccccc3)[C@@H]2C1 238749983 GQQQTJSOCOYYJX-KYRWKLCPSA-N 394.511 5.115 30 1 GKEF C/C=C1/C(=O)C[C@]2(C)[C@]1(C)CC[C@@]13C[C@@]14CC[C@H](N(C)C)C(C)(C)[C@@H]4CC[C@@]23C 255287177 ZJCQKCYHGHOOCN-YQLZLQRESA-N 397.647 6.255 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1SCc1cccc(C(F)(F)F)c1 299826990 IYHVUQVMGVBAHF-OAHLLOKOSA-N 378.415 5.855 30 1 GKEF C=CCc1cccc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12 587073239 HYWKARSCXYSZKO-PYCFMQQDSA-N 398.937 7.118 30 1 GKEF Fc1ccc2c(c1)-c1cc(n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)O2 587874048 PBRHBASHGLJFGI-UHFFFAOYSA-N 388.242 5.822 30 1 GKEF CCCN(CCC)C[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188260 AJMJZJFACZQZCN-DQEYMECFSA-N 375.560 5.147 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C1)[C@H](C[C@H](O)C1=CC(=O)OC1)C[C@H]1C(C)(C)CCC[C@]12C 2356307466 YEPDZWFRGFFSFL-NZJLJWDESA-N 386.576 5.436 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 2356397414 CNHYCMBGUOYHHN-BEDYVLDCSA-N 383.576 5.383 30 1 GKEF C=C1CC[C@@H]2[C@@H]1C[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@@H]1C[C@@H]1O[C@]12C 2356546738 QVLTWIROFBPPRX-WUQKAVKRSA-N 386.576 6.000 30 1 GKEF CCOC(=O)C1=CC[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]1/C=C/c1ccccc1 199228144 HUUBRRXUDOORIW-PHFDLJIOSA-N 382.463 5.027 30 3 GKEF CCC1=C(O)C2=C(O[C@H](c3cccc4ccccc34)CC2=O)C(CC)(CC)C1=O 66114088 NGRSJNRBSUCIMA-FQEVSTJZSA-N 390.479 5.736 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCC 86051423 FQDMIVAEHCVYBF-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF biogenic CC1C[C@H]2C(=NO)[C@H](C1)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 101999338 WXBPEUBAFFZMKT-YXDXTEDTSA-N 389.326 5.872 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NC5CCCCC5)CCC[C@@]4(C)C2=CC[C@@H]1C3 103201008 JPPHYTIPNSKBRZ-DCRZAOCRSA-N 381.604 6.325 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)O[C@H]1c1ccccc1 195387409 MHSMANNOLZHLQL-DZMYRWKDSA-N 385.507 6.488 30 1 GKEF CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1CC 299848892 NUUIQTPRGOUHIT-MUDNNZHRSA-N 380.488 5.360 30 1 GKEF O=C(/C(=C/C=C/c1ccccc1)n1cnc2ccccc21)c1ccc(Cl)cc1 473108845 OXAFVIWHLUHASQ-LMKPGGDOSA-N 384.866 6.127 30 1 GKEF Cc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)ccc2cc(C#N)ccc12 473112316 DNOOPUQOQPLUQQ-UHFFFAOYSA-N 376.423 5.169 30 1 GKEF Fc1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901953 QYIOETIQIPXZKF-UHFFFAOYSA-N 381.204 5.124 30 1 GKEF Fc1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902421 ZFOBFIRFYPUEHP-UHFFFAOYSA-N 381.204 5.124 30 1 GKEF N#Cc1cc(F)ccc1-c1nc2cc(Br)c(C(F)(F)F)cc2[nH]1 587157995 SMKFHGZFFYQSGD-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF O=C1C[C@@](/C=N/Nc2ccccc2)(c2ccccc2)Oc2c1ccc1c2CCCC1 587509785 JAUUEUVVJQHBFB-HNXXGLCESA-N 396.490 5.524 30 1 GKEF C=C1CC([C@@]2(CCCCC3OCCO3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587535847 OLLKDHVQOWGKEN-RUZDIDTESA-N 396.527 5.169 30 1 GKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@]12NCCc1cc(C)c(F)cc12 962296239 FVQYJWRYBGGDDY-ILBGXUMGSA-N 394.534 5.513 30 1 GKEF CC(C)C(=NO)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772631422 XLUNOYCUNJVAKF-AGILITTLSA-N 385.548 5.739 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 2356503625 NZIRCUCUDKIHHI-OIBNYYFBSA-N 388.592 5.824 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1 2356503627 NZIRCUCUDKIHHI-ZLBQLAPWSA-N 388.592 5.824 30 1 GKEF Cc1cc(N/C(=N/[C@H]2CCC[C@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 26157019 VOMKUDXPYCVXAU-LESCRADOSA-N 393.560 5.704 30 1 GKEF C=CCN(C)[C@@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](CC)OC(C)=O 28011691 MFVMWISSDSWSGI-GBXCKJPGSA-N 379.544 5.211 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO 32840914 HPTOSMWVVSKAGZ-DYYZXQNHSA-N 384.601 5.701 30 1 GKEF endogenous,in-man CCCCCCCCCCCCC(SCCC(=O)O)SCCC(=O)O 43938669 MYDMWKONTWEXDZ-UHFFFAOYSA-N 392.627 6.039 30 1 GKEF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(C#N)cc4c3C[C@]21C 95574806 GMRHHALBQRXORZ-WNCULLNHSA-N 398.550 6.223 30 1 GKEF Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C(N)S1 221390252 CEGMKFULIAKHNW-WMZOPIPTSA-N 394.525 5.126 30 1 GKEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)O 238766554 HBSLTDLYTBXQDQ-SGRLILOGSA-N 376.537 5.840 30 1 GKEF C[C@@H]([C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 257418811 FRAONLMZVLFNPF-UJAHDHGVSA-N 385.636 5.967 30 1 GKEF C[C@H](CSc1ccc(F)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587169959 GLFIXTUKEYWAOG-SNVBAGLBSA-N 390.281 5.232 30 1 GKEF CCCCCCC[C@@H](C[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1)SC 587494015 VWNNEYRWZUGKCA-SJORKVTESA-N 378.578 6.161 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2ccc(F)c(Cl)c2c1Cc1ccccc1 587630542 KQCXDNAKWPGAPJ-IBGZPJMESA-N 388.873 6.515 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccccc1 587646732 JCXWXKBBHSNFJE-HXUWFJFHSA-N 381.435 5.631 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(O)c(C)cc(Br)c1C(C)C 587900254 NMYKBAYJZRMUDU-UHFFFAOYSA-N 393.708 5.648 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(=O)O)cc2F)cc1 587916479 MTUCFOINSKOPPZ-UHFFFAOYSA-N 396.801 5.378 30 1 GKEF Cc1ccnc([C@]2(c3ccc(C#N)cc3)NCCc3c(Cl)cc(Cl)cc32)c1 963103708 GGNZDRADMBDVSK-JOCHJYFZSA-N 394.305 5.006 30 1 GKEF C=C[C@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21 963126249 VTQRDOLRLVHJMJ-QGZVFWFLSA-N 383.116 5.331 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C=C(C)C(=O)O 2356449982 FHYFYGGFILKFMB-DHIUTWEWSA-N 380.657 8.551 30 1 GKEF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356550959 WDIPFMUQXPGENA-LEKRTISCSA-N 386.576 5.724 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/C/C=C(\C)[C@@H](C)c1cc2ccc(O)cc2oc1=O 40391364 NELRHPUZXIHWPT-NBCPCBGHSA-N 380.484 5.810 30 1 GKEF C=CCc1cccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12 587141424 RMMCDAIRFNSSGY-UHFFFAOYSA-N 392.474 6.529 30 1 GKEF N#Cc1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587159925 YTFBPWCBGTXLHN-HXUWFJFHSA-N 377.806 5.395 30 1 GKEF CCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603068 ZRODGBBEGSPVIT-QPPBQGQZSA-N 382.500 6.253 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)/C=C\c2ccccc2)cc1 587906321 ADAVFIZRUSXDBV-YBEGLDIGSA-N 387.866 5.400 30 1 GKEF O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1 653701738 YOJKQOSPUHMLEN-JOCUITRLSA-N 398.458 5.709 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)C(C)=C[C@@H](C)CC 2356582429 HUBNTOCYINXDKX-HOIFWPIMSA-N 386.576 6.207 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645714 CEPSEQHBYXXLML-GQSTXRSLSA-N 394.643 7.539 30 1 GKEF O=C1C(C2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2)=C(O)c2ccccc21 4042522 IKZLJRFNFIOBEL-FQEVSTJZSA-N 384.410 5.621 30 1 GKEF biogenic N#Cc1ccc(NC(=S)NC(=N)Cc2c(Cl)ccc(Cl)c2Cl)cc1 26376047 QDPTYKJQAPCMPN-UHFFFAOYSA-N 397.718 5.025 30 1 GKEF C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(Cl)C(=O)C=C(OC)C1=O 73369293 MHDMYMGQUJRUSW-OVKIEXBXSA-N 376.924 5.350 30 1 GKEF CN(C)/C=N/c1c(Cl)cc(NCc2cccc(C(F)(F)F)c2)cc1Cl 100799968 LYGYJBFFZSHABB-YSURURNPSA-N 390.236 5.846 30 1 GKEF CC1=C(C(=O)SC(C)(C)C)[C@@H](c2ccc(C)cc2)C=C(c2ccc(C)cc2)N1 169322851 LLDHTTUPQLNXDV-OAQYLSRUSA-N 391.580 6.364 30 1 GKEF CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3cccs3)C[C@@]21C 253693078 VFCFGASNAQCDPX-CLCBZUSPSA-N 392.564 5.402 30 1 GKEF C=C(C)COc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591388 CIHIPKFWFPLAMU-XUZZJYLKSA-N 388.419 5.050 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4c(C(=O)O)cccc4c3C#N)c2C)cc1 587637454 CYBHDLDWZUHXAT-UHFFFAOYSA-N 383.451 5.375 30 1 GKEF C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@@H](CCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@H]2C1 2356703034 JIDWXHBVDHMKCY-RAGDTWARSA-N 396.659 7.597 30 1 GKEF C=CCC[C@@]1(CCC)C(=O)/C(=C(\O)c2ccccc2)C(=O)C(CCC)=C1OC 198015102 PMGBKMUUJZICDI-ICDFRGRZSA-N 382.500 5.561 30 3 GKEF CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)C[C@@H](O)C1 14594132 WBZDTPSENKZGHB-CRJYPYLLSA-N 394.599 6.211 30 1 GKEF endogenous,in-man CCOC(=O)c1c(C)oc2c1c(/C=N/c1cccc(C)n1)c(O)c1ccccc12 18205371 FLWGGFKENVJJDO-WYMPLXKRSA-N 388.423 5.231 30 1 GKEF CCCCOc1ccc(OCCCC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1 28975627 DITWDHPDOZHXQC-UKTHLTGXSA-N 386.919 6.594 30 1 GKEF C=CC[C@]1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21 35826487 HUPZROPFBRSFDW-DEOSSOPVSA-N 392.930 6.404 30 1 GKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2 36349916 QFHAMWWYOSNBMD-UHFFFAOYSA-N 389.580 6.516 30 1 GKEF COC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 39141160 RRYFVLJZIKHVMF-QEALGLRWSA-N 382.544 5.276 30 1 GKEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCCCC2)ccc2[nH]ccc12 45348275 KIAJUGUFTMKTNB-XBXARRHUSA-N 399.542 5.766 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1nnc(-c2ccccn2)o1 49888741 XVJIQKFRGRCAEH-KTKRTIGZSA-N 397.563 6.962 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@@H]3C[C@H]4CC[C@@H]([C@H]3C(=O)CC)N4C)ccc12 253633488 HNDBRFIOUNWISY-QNGCPFJASA-N 377.528 5.427 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@H]2[C@H](c2ccccc2)N[C@H]3c2ccccc2)cc1 253778337 HLFBNIXRCOXEDP-CQJMVLFOSA-N 396.534 6.061 30 1 GKEF N#Cc1ccc(Oc2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587504535 JTXAASWPOOPUHL-RUZDIDTESA-N 395.458 5.936 30 1 GKEF C=CC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356471728 XLIKPYIKDPDNSJ-KHZGCHOXSA-N 384.604 6.098 30 1 GKEF CCCCCC=CCC=CCCCCCCCCCCCCCCCCC 2356550361 MXYKTCVNLAEVMT-UHFFFAOYSA-N 376.713 10.331 30 1 GKEF C[C@@H](C(=N)/N=C(\S)Nc1ccc(C#N)cc1)c1c(Cl)cccc1Cl 26291133 VSNAEUYJZIZDQI-SNVBAGLBSA-N 377.300 5.344 30 1 GKEF N#CC[C@H]1c2ccc(Cl)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc12 28959375 CQLVRVGGQWQYDB-FPOVZHCZSA-N 390.874 5.022 30 1 GKEF N#Cc1cnc2sc(-c3ccccc3)cc2c1NCc1ccc2[nH]ccc2c1 29046829 GLSNCBBFUYJWJY-UHFFFAOYSA-N 380.476 5.928 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COP(=O)(O)O)C1 43504564 DMFFCBQNIBDPBU-NHCUHLMSSA-N 390.545 6.993 30 1 GKEF CCCC[C@H](CC)COC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574277 KQGYDCHGAWIEAB-QMMMGPOBSA-N 376.259 5.419 30 1 GKEF biogenic C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12 71340887 QURSEHRPLOXNGN-UHFFFAOYSA-N 389.492 5.566 30 1 GKEF COc1ccc(/C(O)=C/C=N/c2ccc(Br)cc2Cl)cc1OC 104703015 YMTIWAGFRMLFIO-OZCZATHWSA-N 396.668 5.421 30 1 GKEF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cccc(C#N)c2[nH]1 587068629 BJLHHHSXIVVKBB-LGQYMYDSSA-N 382.294 6.107 30 1 GKEF Cn1c(-c2ccccc2)c(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c2ccccc21 587632429 XMQVFPKWRIJJGS-UHFFFAOYSA-N 399.856 6.658 30 1 GKEF CCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821383 UOEQLXYJUXTFFY-MAUKXSAKSA-N 384.377 6.694 30 1 GKEF O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br 40979901 USWOVAGRUBOXNT-WGDLNXRISA-N 392.090 5.507 30 1 GKEF C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 43062004 BGAQWBJJHICOJW-CVFFRKHJSA-N 384.523 5.917 30 1 GKEF CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2F)cc1Cl 100796115 YIVBSZDHRJFVQC-FOKLQQMPSA-N 383.298 5.032 30 1 GKEF CCCCCCCC[C@@H]1C(CCC)=NO[C@@H]1CCCCCCCC(=O)OC 103250960 VERZSNQCDLNFBK-IFMALSPDSA-N 381.601 6.812 30 1 GKEF Cc1ccccc1SC(=N)[C@H](C#N)[C@H](C#N)C(=N)Sc1ccccc1C 169715849 NRMCWGBDXDBUKY-IYBDPMFKSA-N 378.526 5.422 30 1 GKEF CC(C)=CC(=O)/C=C(/C)CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 238749621 NKADAHGDGPLCME-UUIKXORTSA-N 396.483 5.405 30 1 GKEF C=C1CCC[C@]1(C)[C@@]1(C)CC=C(C)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 238783563 CQYQYLTUEUYDPJ-ATMHIJSISA-N 382.500 5.516 30 1 GKEF COc1cc(/C=C/c2nc3ccc(C#N)cc3[nH]2)cc(Cl)c1OCC(C)C 587047230 UUAWQPGBZXCSAC-FNORWQNLSA-N 381.863 5.302 30 1 GKEF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)[C@@H](C2)C3=O 587426786 FRXOVHQUOACQRK-YZKRRQQXSA-N 395.458 5.013 30 1 GKEF CC(C)=CCc1cc(C=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 2356729929 UENVXGIVHQSJHZ-UHFFFAOYSA-N 392.495 5.717 30 1 GKEF CC(C)=CCC(=O)C(C)=CCCC(C)=CCc1c(O)c2c(C)cccc2oc1=O 2356773550 CCFMVYXESPPZIC-UHFFFAOYSA-N 394.511 5.948 30 1 GKEF C#CCCCC(=CCl)C[C@H](O)CC[C@H](C)C[C@H](C)[C@H](O)CC=CCl 2356790204 FHIUEIGHOUMYJW-RAUXBKROSA-N 375.380 5.610 30 1 GKEF CCCCCC/C(=N\OCCCCC(=O)O)[C@H](Cc1ccccc1)n1ccnc1 13738901 HLTDQWLFUFJCDJ-SCIJIFGBSA-N 399.535 5.265 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 28974883 ULVOHMDXTRQASQ-ZDAAFACHSA-N 394.643 7.108 30 1 GKEF biogenic CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc(F)cc12 43285414 IXBJOOPSVVXFMR-UHFFFAOYSA-N 375.484 6.119 30 1 GKEF N#Cc1c(Cl)cccc1CSCCNC(=O)c1c(Cl)cccc1Cl 49808446 NHIBIAOXSNWIOE-UHFFFAOYSA-N 399.730 5.182 30 1 GKEF O=C(/C=C(\O)c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F 101254497 FFADQNVSRRQHCX-YVMONPNESA-N 384.169 5.006 30 1 GKEF COc1ccc([C@H]2C=C(c3ccccc3)NC(C)=C2C(=O)SC(C)(C)C)cc1 169322834 RGSQYERELHRACU-HXUWFJFHSA-N 393.552 5.755 30 1 GKEF CCN1/C(=C/C(/C=C2\Sc3ccccc3N2CC)=NC)Sc2ccccc21 377815974 OFOMPYCCBXCYMC-HHQODBOJSA-N 393.581 6.004 30 1 GKEF CCCCCC[C@@H](C)NCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906241 WCSYWBYBWNKJNT-LJQANCHMSA-N 383.963 6.197 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)cccc1Cl 963199302 XLKYEYCEGDKNSM-JTHBVZDNSA-N 393.317 6.206 30 1 GKEF COc1ccc2c(c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c1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099368 GIFIYDIAPWLHOX-IBGZPJMESA-N 399.578 7.999 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1N 587913738 FKOMEIOETYSFPJ-UHFFFAOYSA-N 393.714 5.368 30 1 GKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc(O)cc4)cs3)ccc21 1857574726 PHNXSVJHONKSLH-ZMOGYAJESA-N 398.491 5.607 30 1 GKEF C=C[C@@](C)(CCCC(C)=CC(=O)CC(C)C)CC(=O)c1ccc(OC)cc1O 2356436600 RUTVJDSUTDYLTQ-DEOSSOPVSA-N 386.532 5.898 30 1 GKEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5COC(=O)C5)CC[C@@]4(C)C3=CC[C@@H]12 2356461873 WUBUECYUBZMXMP-ICGDZYJASA-N 396.571 5.500 30 1 GKEF CCCCCCCCCCCCCCC=CCC(=O)OC(CCC)CCC 2356684394 QKOIBJRSZXALSX-UHFFFAOYSA-N 380.657 8.536 30 1 GKEF COc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1 35997084 UMLHZAXVNIDODT-WBRUJLFDSA-N 397.430 5.353 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC 78637522 NTRHFQVDDLHZMZ-MUUNZHRXSA-N 394.772 11.025 30 1 GKEF endogenous,in-man CCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC 136772193 GOWFHKPCYZQLBT-NDEPHWFRSA-N 394.772 11.025 30 1 GKEF Cc1cnc(F)c(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 141062047 BPSXOIPKVKIPEH-HXHCSMPCSA-N 379.519 6.054 30 1 GKEF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587027572 VVWIYLWPLVGSJV-UHFFFAOYSA-N 388.374 5.069 30 1 GKEF C=C1CCCC[C@@]23N(C(=O)OC(C)(C)C)CC[C@@]12c1c(C)cc(C)cc1N3C 1772625640 CDDNPGMVPJUZGD-BJKOFHAPSA-N 382.548 5.458 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(NCC(C)C)C1=O 2356521873 PGNLIMPULNDOPF-XHPZSVGJSA-N 383.576 5.383 30 1 GKEF CCC[C@]1(CCc2ccccc2)CC(=O)C(Sc2ccccc2CC)=C(O)O1 28472601 OSPUKRQVTIZOFU-DEOSSOPVSA-N 396.552 6.229 30 1 GKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O 40979288 UCYSPYOYJNVCAI-FCHUYYIVSA-N 398.543 6.286 30 1 GKEF CCCCCCCCCCCCCCCCCc1nnc(-c2ccccc2)o1 84709073 SWGNLVXPRYIBNK-UHFFFAOYSA-N 384.608 8.151 30 1 GKEF C=CCOc1ccc2c(c1)SCc1ccccc1/C(CC)=C/2c1ccccc1 104933521 SWWSNDYFNNNDEI-XTCLZLMSSA-N 384.544 7.226 30 1 GKEF N#Cc1cc(Br)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1 587023831 QIIYMYRBQQZIBZ-UHFFFAOYSA-N 387.287 5.049 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1coc2ccccc12 587280571 JWXVQCFQLUPEJP-KTKRTIGZSA-N 382.588 8.653 30 1 GKEF CC1(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1 587625569 FBMNIRFCDVZWDO-UHFFFAOYSA-N 385.254 6.126 30 1 GKEF CCCCCc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587906452 GPAHXXGQBYCQOU-UHFFFAOYSA-N 388.938 7.148 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(F)(F)F)c1 587913683 CDGLPGAQYBQQLA-UHFFFAOYSA-N 389.598 5.530 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)cc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c1cccc(Cl)c1Cl)c1ncc(-c2ccccn2)o1 14980017 ZEPVJRJXIBZCCM-UHFFFAOYSA-N 399.277 5.838 30 1 GKEF CCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCC)c1O 43409453 MWRHOPSDZQZVOY-UHFFFAOYSA-N 378.509 5.890 30 1 GKEF C=C(C(=O)CC)[C@H]1[C@@]2(C)C=C(C)C[C@]1(C)C=C(C)[C@@H]2/C(C)=C\[C@@H]1C=CC(=O)C1 49032597 FMKMRACZTYQJQI-KDEQXIHZSA-N 378.556 6.168 30 1 GKEF Clc1ccc(C(=NNc2cccc3ccccc23)c2ccc(Cl)cc2)cc1 68582168 GNYDEAFSZLSWGV-UHFFFAOYSA-N 391.301 7.011 30 1 GKEF biogenic N#Cc1cc(Cl)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 113654988 VHGGDRGBYFHHAS-UHFFFAOYSA-N 398.897 5.531 30 1 GKEF CCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O 199628452 IWAPLOITRVNZAP-QGOAFFKASA-N 387.520 5.113 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1 587085840 KKJAHTFLSKTTQM-UHFFFAOYSA-N 383.636 5.066 30 1 GKEF N#Cc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1C(F)(F)F 587229527 HNOKSDYKUXELMR-UHFFFAOYSA-N 393.372 5.127 30 1 GKEF Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587377997 TVANHGPKHARUJM-RBBKRZOGSA-N 393.439 5.069 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C2/N=C(SC)SC2=O)c1 587920788 MVOBOIIXEVORAO-GZTJUZNOSA-N 399.924 5.082 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2c(s1)CCOC2 963191741 HPDUEJCZUIPVJU-ZJSXRUAMSA-N 386.520 5.033 30 1 GKEF CCN(CC)c1ccc2c(N(CC)CC)c(C#N)c3nc4ccccc4n3c2c1 1772573298 VEIWAKPWWRQADT-UHFFFAOYSA-N 385.515 5.205 30 1 GKEF CCCCCCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1 1772652030 XMWGFAZZVIVTAF-UHFFFAOYSA-N 391.648 5.872 30 1 GKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 13549497 ROLSKNVQSMYGNB-GYKMGIIDSA-N 382.632 7.517 30 1 GKEF biogenic O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 73223747 RGMMFWMQMDYOJH-BKUYFWCQSA-N 390.424 5.443 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](C)CC(=O)O1 85733692 NTSKDGJWBFXCKZ-JWQCQUIFSA-N 394.684 8.760 30 1 GKEF biogenic C=C(C[C@H](C)Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)C1CC(CC)C1 169706255 BZNKRHQDNDRHTQ-XZTOKFBYSA-N 384.607 7.600 30 1 GKEF C[C@@H]1CC[C@H](C(C)(C)S)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586992957 BZKIYNBSDZGJGY-DOMZBBRYSA-N 389.520 5.841 30 1 GKEF Fc1cc2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2cc1C(F)(F)F 587091740 OKRXLKFVVZIMIC-UHFFFAOYSA-N 395.303 5.437 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(C(C)=O)c1 587901959 BSGKSWJELGATPJ-UHFFFAOYSA-N 399.874 5.298 30 1 GKEF CC1=C2C[C@H]3CC[C@H](CCCCO)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1 2356464235 BRAAGZRGCQNWNL-MFVTWZDWSA-N 382.544 5.199 30 1 GKEF COC(=O)C(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C 2356465988 NRLVZXUWVPUCFW-XMMPIXPASA-N 394.555 6.228 30 1 GKEF CCCCCCCCCCCCCC=CCC[C@@H]1O[C@@H]1C(=O)N[C@H](C)CO 2356619176 WFDZAQUSOQZZAS-FSSWDIPSSA-N 381.601 5.288 30 1 GKEF C=C1CC2(C[C@H](c3ccccc3Cl)O[C@@H](c3ccccc3Cl)C2)OC1=O 1613090 ZWQMKUQWBAAFDT-RTBURBONSA-N 389.278 5.828 30 1 GKEF N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Br)cc2)nc1N 33526095 IGPOSRVHRJXRJJ-UHFFFAOYSA-N 384.664 5.285 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 85659355 KWOWNYUWWHKUCK-VWLOTQADSA-N 394.684 8.904 30 1 GKEF biogenic,in-vitro C=CCc1cc(/C=C/C(=O)/C=C/c2cccc(Br)c2)ccc1OC 103267804 XHMPHZSHNHGUFT-HZOWPXDZSA-N 383.285 5.482 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 103915259 PSCXVCWOJNTDLL-QJVXFUQGSA-N 399.537 5.575 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587747919 SULVMLRNXFQDRY-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)c2ccccc12 587909979 GBPGOGUFYBKTOD-UHFFFAOYSA-N 392.882 5.857 30 1 GKEF Cc1ccc(C(=O)/C=C/c2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587965722 DAKCAQYYBMVVTK-VOTSOKGWSA-N 375.653 5.183 30 1 GKEF CCC(=NOC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772648152 ORCAQWWEQIVDJS-GMKZXUHWSA-N 385.548 5.665 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCC[C@H](OC)C(=O)O 2356312446 AFCWCWTYBLRFKY-DEOSSOPVSA-N 396.656 8.074 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3)C(C)C 2356726671 QYRLBLXWMJYVLY-IVGGYALQSA-N 396.659 7.619 30 1 GKEF COc1oc(CC=C(C)CCCCCCCCCS)c(C)c(=O)c1OC 2356751982 DHJSSVXNRTUOIN-UHFFFAOYSA-N 382.566 5.505 30 1 GKEF N#Cc1cnc2sc(-c3ccccc3)cc2c1NC(=O)c1ccc2[nH]ccc2c1 29046832 LGNFPCPHDKVNCP-UHFFFAOYSA-N 394.459 5.569 30 1 GKEF CCCCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3[C@H]2C1 49766584 UCVVPKOKRIYLBX-HSZRJFAPSA-N 388.571 5.488 30 1 GKEF CCCCCCCCCCCCN1CCN2CCc3cc(O)c(O)cc3[C@H]2C1 253733538 GTAJKHRGCSONIO-JOCHJYFZSA-N 388.596 5.234 30 1 GKEF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587066909 UKBOFGPXLCHOKN-SNVBAGLBSA-N 379.769 5.555 30 1 GKEF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F 587152995 UNRNKABHICRZTL-IUCAKERBSA-N 389.274 5.161 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(C#N)cc3)cc1)CC2=O 587469697 ORJCPNDKRBXDMP-DEOSSOPVSA-N 399.446 5.715 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(OC)c(OCc2ccccc2)c1 587898012 CWNMTFXVZQNEDU-UHFFFAOYSA-N 392.882 5.530 30 1 GKEF CCCCCCCCOc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587964771 HNSGZZWHRZDFOK-UHFFFAOYSA-N 391.353 6.632 30 1 GKEF CC(C)(C#N)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1 1857755853 RMKFZDYJGGBHKL-UHFFFAOYSA-N 377.451 5.574 30 1 GKEF C=CCCC=CC=C(C)C[C@H](C)C=CC=CC[C@@H]1O[C@](C)(O)[C@H](C)[C@H](O)[C@H]1C 2356578477 SWUALYMOWVVPCX-QBAYYSSKSA-N 388.592 5.724 30 1 GKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccc(Cl)cc1 13558024 STLGRFHAKOMLLN-LJQANCHMSA-N 399.855 5.057 30 1 GKEF C=C[C@@]1(C)C[C@@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 14823579 CZZAJXDYJLEVJF-IVKXXKMFSA-N 378.512 6.389 30 1 GKEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1C(F)(F)F)c1cccc2ccccc12 28865682 QSQIOLZIBXSXMS-PZJWPPBQSA-N 397.396 5.693 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@@H]4CC[C@H]([C@@H]3C(=O)CC)N4C)ccc12 29321236 HNDBRFIOUNWISY-FXWJEBAPSA-N 377.528 5.427 30 1 GKEF CC/C=C/CC[C@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O 34148441 KVOMUTAIUBPIDP-RTLBZRNLSA-N 391.305 5.400 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 36288957 MECHNRXZTMCUDQ-PXQSPDBHSA-N 396.659 7.641 30 1 GKEF Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)c(C#N)cc2n1CC(=O)O 38426371 UEPKUIFQQPXWRU-UHFFFAOYSA-N 391.279 5.364 30 1 GKEF C/C=C(\C)S[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 40940423 LVHFUJUADITYIJ-FZVHGAAGSA-N 386.513 5.693 30 1 GKEF O/N=C(/c1cccnc1Oc1ccc(F)cc1Cl)N1CCCc2ccccc21 72182784 DOVZMVKOTZPWDS-QQTULTPQSA-N 397.837 5.255 30 1 GKEF Oc1ccccc1/C=N/N=C1C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 103292556 KPYKMBUTOPMLGX-DZSFOBGUSA-N 386.520 6.177 30 1 GKEF CCCCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc1 142131539 OOIRIHAFMWHMRF-UHFFFAOYSA-N 387.568 5.615 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 253633848 JPMBLPVHJHQFHR-TZEUXNATSA-N 386.539 6.019 30 1 GKEF N#CC[C@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587506496 YQDYSFSOANUJEI-OAQYLSRUSA-N 396.284 5.102 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1c(F)cccc1F 587626597 XPOYWJMAUUMADC-UHFFFAOYSA-N 393.277 6.383 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c([C@H]3CCCCO3)c(O)ccc2c1 587907112 DXWZJUOSGDOGEM-HSZRJFAPSA-N 392.882 5.849 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC2CCCC2)cc1F 587915926 WHXXVNORTMXMRK-UHFFFAOYSA-N 388.826 5.150 30 1 GKEF CCCCCCCCn1cc(CNC[C@@H]2CC[C@@H]3C[C@H]3C2)c2ccc(OC)cc21 1857644166 KUHYXMVQKYITTH-YPAWHYETSA-N 396.619 6.536 30 1 GKEF c1ccc(-c2ccc(/N=C3\CCC[C@@H]4[C@H]5CCCN6CCC[C@H](CN34)[C@@H]56)cc2)cc1 1857769272 MPXZDKAUABMFJK-VCJXSUFBSA-N 399.582 5.742 30 1 GKEF CC(C)CCC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356431223 HKCVORFQIUQTAE-IPIKBYRMSA-N 398.631 6.632 30 1 GKEF C=C1C[C@@H]2[C@H](OC(=O)CC(=O)OC)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@@]23CC[C@H]1C3 2356717471 SKPFMEIKMTZMSG-YQQFTEHBSA-N 388.548 5.060 30 1 GKEF N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1 28952934 XZLGYNGUWUQCLQ-WIOPSUGQSA-N 390.490 5.200 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C(=O)O)N(CCCC)CCCC 43552535 ILXCWDALAWJPTK-QHCPKHFHSA-N 383.661 7.433 30 1 GKEF CCCCCCCCCCCCCCNC(=O)[C@@H]1CNC(c2ccccc2)=N1 44281220 CSJOUVMETBGXKV-QFIPXVFZSA-N 385.596 5.222 30 1 GKEF Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(Oc2ccc(F)c(F)c2)n1 72102282 ONYLGHZQUBJSJB-UHFFFAOYSA-N 397.425 5.832 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2[nH]1 143556187 VKPDHLJPWCXWCW-KTKRTIGZSA-N 382.592 7.783 30 1 GKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257377464 ALAYAXMTAIVXMW-CIZJXIISSA-N 398.675 7.555 30 1 GKEF endogenous,in-man C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 504424257 VXTVLBRGOQKEPU-XKSRMMCVSA-N 385.592 5.201 30 1 GKEF biogenic C=CCc1cccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c12 587128542 BMEYQYLVFYYMTD-QMMMGPOBSA-N 386.780 5.626 30 1 GKEF Fc1nc(Cl)ccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587177560 MYJCKLCRTORTFC-UHFFFAOYSA-N 383.654 5.455 30 1 GKEF CC[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341323 WVZCANPIEIBZEM-ISKFKSNPSA-N 387.410 5.067 30 1 GKEF C=CCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821231 TZRLJCFOLPRXAG-MAUKXSAKSA-N 382.361 6.470 30 1 GKEF CC(C)=CCCC(C)=CCc1ccc(C(=O)C=Cc2ccccc2O)c(O)c1O 2356379436 UETBQDPDIVULOK-UHFFFAOYSA-N 392.495 5.935 30 1 GKEF CCCCCCCCCCC[C@@H](O)C[C@@H](O)C=CCCCCCCCC(=O)O 2356671474 AKVZFALHMAASOY-PKTZIBPZSA-N 398.628 6.391 30 1 GKEF CCCCCCC=CCCCCCCCc1cc(O)cc(O)c1OC(C)=O 2356752210 QIOIOJNMBXOYMA-UHFFFAOYSA-N 376.537 6.433 30 1 GKEF CC1=C[C@@H]2C[C@](C)(CCCc3ccoc3)OC3=C(C)C(=O)C[C@@]32[C@@H]2[C@@H](C)CC[C@H]12 2356799538 UNZUCOIUZQWVFV-SNAOVWLZSA-N 394.555 6.253 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(Cc2nc(=O)o[nH]2)cc1 36175987 ANLYQPBTEGWYHJ-UHFFFAOYSA-N 388.552 6.034 30 1 GKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)O)cc1 43411686 NVJKETMILSTWAT-DYTRJAOYSA-N 388.592 7.645 30 1 GKEF Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 45298703 NHNPGJZEOBIYEH-IFRROFPPSA-N 398.702 5.922 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@@H](C)CCC[C@H]2C)c(OCc2ccc(C(C)C)cc2)n1 72101382 CLBYZERZUKCBLH-QCSRFTOPSA-N 395.547 5.491 30 1 GKEF CC(C)Nc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N 95586052 NHUYFJAIUQYWNM-UHFFFAOYSA-N 398.297 5.886 30 1 GKEF C=CCCCN(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O 95588007 PCTYGFSTMLZDIV-LUXCBIKGSA-N 377.657 6.293 30 1 GKEF CC(=O)C1=C(O)S[C@](C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O 100846944 AEXXCZBHLSVIHK-ZSJCNJQRSA-N 376.562 6.229 30 1 GKEF C[C@@H]1CCC[C@@H](C)N1/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 101801071 UALCDNOMJZBSKJ-XXVYAKAVSA-N 377.847 5.065 30 1 GKEF CCCCCC/C=C/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820912 RFUNCDAPCFYTRC-KLPNLWERSA-N 380.345 6.246 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCCC(F)(F)F)c1 587912858 QALITLYBUVIYOC-UHFFFAOYSA-N 396.792 5.282 30 1 GKEF CCCCCCCCCCCCCCCOc1nc(N2CCC2)nc(C)c1O 1857539137 OHYJVZVZLSTQAU-UHFFFAOYSA-N 391.600 6.171 30 1 GKEF COc1cc(O)cc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1 1857617608 QFUWWWIVHFSDDD-QHCPKHFHSA-N 387.460 5.267 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356580011 JSCPZXGREHLRCU-PJGGZQAVSA-N 396.659 7.331 30 1 GKEF Cc1ccccc1-c1cc([C@H](OCc2ccccc2)c2cncn2C)ccc1C#N 13489065 WNWCSJWUFYSYRF-SANMLTNESA-N 393.490 5.573 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCCCCCCC 62233913 WWHBGRQNRIORRZ-ZPHPHTNESA-N 378.729 10.555 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 103624344 ZYBRPZFWLCECRO-URCWVPBRSA-N 383.469 5.024 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)n1nnc2ccccc21 114045522 YFSYFAJGRGDWQT-KTKRTIGZSA-N 383.580 7.109 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2C3CCC(CC3)[C@@]12N1CCCCC1 169345557 UYPGLQLIUCDFLS-GCTYLQHFSA-N 397.562 5.841 30 1 GKEF C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C\C=C\c1ccco1 221680396 PBXBAAFPYFQEOW-JGJNBNKASA-N 385.492 5.749 30 1 GKEF Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333381 GFQVIKZWRQSFLL-UPVQGACJSA-N 387.410 5.008 30 1 GKEF C=C(C)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587788745 AAKXMHQWBIWFNJ-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF C=C(C)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587793250 NAVXKCGXXSKJHI-ZUOKHONESA-N 390.296 5.167 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(NCC(C)C)=CC1=O 2356397415 CNHYCMBGUOYHHN-XPNIBREUSA-N 383.576 5.383 30 1 GKEF CC1=C(C(=O)CC(C)C)O[C@H](CC(=O)c2c(C)cccc2O)[C@@H]2[C@@H](C)CC[C@@H]12 2356585339 MNVFRLHRNDUNBN-AMOARIBJSA-N 384.516 5.224 30 1 GKEF N/C(=N\c1nc(-c2ccc(-c3ccccc3)cc2)cs1)NCc1ccccc1 27634133 WHVFUUHRCBGAJQ-UHFFFAOYSA-N 384.508 5.213 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC 43075287 LQKXJVANJXOQIJ-NRFANRHFSA-N 398.632 5.255 30 1 GKEF Cc1ccc(CN/C(=N\O)c2ccc(Oc3cc(Cl)ccc3Cl)nc2)o1 72182141 JGAYCBCHRBSFAS-UHFFFAOYSA-N 392.242 5.008 30 1 GKEF CCCCCC[C@@H](C)C(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95597345 ZPKJLORAEQWZHH-MRXNPFEDSA-N 399.531 5.017 30 1 GKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCCN 100036984 KXQFEQCWKGGMES-UHFFFAOYSA-N 393.549 6.340 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC1=CC(=O)C=C(C)C1=O 195777732 YDMWRMAVZBIYIS-SLIWDHKPSA-N 394.599 7.547 30 1 GKEF CCN1/C(=C/C(/C=C2/Sc3ccccc3N2CC)=NC)Sc2ccccc21 377815989 OFOMPYCCBXCYMC-KHGNKTMWSA-N 393.581 6.004 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2N=[N+]=[N-])N1 587748439 XGZULWISIDXKGT-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF C=CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587754144 CWUJRJJTIJALOY-ZSEKCTLFSA-N 399.307 5.353 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc2ccc(F)cc12 587915134 SBRRZTZJWXXXAH-UHFFFAOYSA-N 379.740 5.455 30 1 GKEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C)=CC[C@H]23)O1)CO 2356325520 PHQVUIFBPMYMSK-YGOQGLQNSA-N 384.560 5.007 30 1 GKEF CCCCCCCCCCCCCCCC=C(C)C(=O)N[C@@H](C)COC(C)=O 2356480533 HMEVPMUFHLUBFU-QFIPXVFZSA-N 395.628 6.482 30 1 GKEF Cc1cc2nc3c(C#N)c4c(c(Nc5ccc(Cl)cc5)n3c2cc1C)CCC4 1654899 CFVCNNCUDANEGC-UHFFFAOYSA-N 386.886 5.862 30 1 GKEF Cc1ccccc1/N=N/c1ccc(N/N=C2/C(=O)C=Cc3ccccc32)c(C)c1 3861440 KMDLOETUWUPGMB-OUTKIRDMSA-N 380.451 6.131 30 1 GKEF CCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523715 OTPYCXZZJNMKMM-VWLOTQADSA-N 392.539 6.621 30 1 GKEF CCOc1cc2c(cc1C#Cc1cc(Cl)ccc1OC)ncn2C(C)(C)C 587907147 FCQHXSCIDYBJIG-UHFFFAOYSA-N 382.891 5.252 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)(F)F)nc(Cl)c2c1 587915032 QPMMRGZEWDXHPU-UHFFFAOYSA-N 397.183 5.364 30 1 GKEF O=C1/C(=C/c2ccc3c(ccn3Cc3ccccc3)c2)CCc2ccc(F)cc21 1772573211 YFMBEICXWMFAKU-PXLXIMEGSA-N 381.450 6.041 30 1 GKEF C=C(CCC=C1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]34CC[C@H](O)C[C@@H]3CC[C@@]21OC4)C(C)C 2356495104 FTLICNMHWMKCKU-UOCBTZAVSA-N 398.631 6.442 30 1 GKEF Cc1c(O)c(C(=O)/C=C/c2ccccc2)c2oc(=O)cc(-c3ccccc3)c2c1O 14556209 UNHKDNPFEKYKRG-OUKQBFOZSA-N 398.414 5.076 30 1 GKEF CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2cccc(C#N)c2)cc1 84671405 BMOSYYTZGZGVPE-HXUWFJFHSA-N 393.534 6.307 30 1 GKEF CC(C)c1ccc(/N=C2/CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 584905356 CTWOLQRQVWTFGD-WTQQAOPHSA-N 387.567 7.144 30 1 GKEF in-vitro CCCCOc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br 587188603 UIXYKPZMLBPTQP-ZDUSSCGKSA-N 398.304 5.798 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)c1ccc(Cl)c(Cl)c1)CC2=O 587459120 BURRATYPKHAXRS-IFXJQAMLSA-N 390.266 5.293 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1OCc1ccccc1 587900405 LKEJISWOKYXOID-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF N#CC[C@]1(c2ccc(Cl)cc2Cl)c2c(F)cccc2C[C@@H]2CCCN21 963112542 TYQPVWWKMOLTRD-YWZLYKJASA-N 375.274 5.310 30 1 GKEF COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1CCC2 1857746432 DBUTYJCXPVHWCY-UHFFFAOYSA-N 395.289 6.091 30 1 GKEF CCCCCCCCC=CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 2356389659 BZMSLQOXZNQUIE-UHFFFAOYSA-N 390.564 6.518 30 1 GKEF CCCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356507972 MYMFCHCZTRGHCN-BDTNDASRSA-N 384.601 6.058 30 1 GKEF O=C(CS)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 28766450 UQAMKRSQKKILCW-UHFFFAOYSA-N 389.442 5.364 30 1 GKEF CCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1 49756754 PWZMFAZZDZNTOQ-UHFFFAOYSA-N 387.495 6.956 30 1 GKEF in-vivo CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCC 103233679 INQPVMKPIGDACJ-UHFFFAOYSA-N 398.764 7.421 30 1 GKEF COc1cccc(-c2cc(-c3ccccc3N=[N+]=[N-])nc3c2oc2ccccc23)c1 587362684 JIPLWSCYKLJLBL-UHFFFAOYSA-N 392.418 7.265 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#Cc3ccccc3)s1)CC2=O 587493400 GTCFOFOZLIVAAQ-JOCHJYFZSA-N 388.488 5.513 30 1 GKEF CCCCCCC/C=C/C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604639 XTYGPCSTAKHEFJ-UVJWGBTASA-N 394.511 6.419 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c([C@H](C#N)c3ccccc3C)c(Cc3ccccc3)c2c1 587642383 NDZDRRHVZDPENC-NIYFSFCBSA-N 392.546 7.236 30 1 GKEF C=C(C)CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879087 IRDQRHGMNDYNGV-UHFFFAOYSA-N 386.322 5.213 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCCCCC)CCC[C@@]4(C)C2=CC[C@H]1C3 1772621486 LNDVJHDCSRDYOL-BMWDSNFISA-N 383.620 6.572 30 1 GKEF O=C(/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1)/C=C/c1cccnc1 1857775321 FDNNBTZTUHPFMX-MKICQXMISA-N 395.414 5.276 30 1 GKEF CCCCCCCCCCCCCCCC=CC(=O)C[C@H](O)COC(C)=O 2356304529 NLXNQLZUOMHEHB-QHCPKHFHSA-N 382.585 5.907 30 1 GKEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356312505 CUGXLGMPGJRPRQ-JSMPPCJXSA-N 398.631 6.488 30 1 GKEF CCSC1(SCC)C[C@@H](Cc2ccc(OC)cc2)N(/C=N/C(C)(C)C)C1 5811219 CYUAVZNVMAHTLK-IPEVAPCJSA-N 394.650 5.341 30 1 GKEF CCCCCCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946874 ULWNKRZBEQGCRF-RYYTYMTKSA-N 384.648 7.885 30 1 GKEF N#Cc1c(-c2ccc(F)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12 36185175 FPEISPDHTIDAMY-UHFFFAOYSA-N 389.861 5.925 30 1 GKEF CCCCCCCCCCCCCCCCCc1nnc(-c2ccncc2)o1 43562086 GNAHIUZMYIJREM-UHFFFAOYSA-N 385.596 7.546 30 1 GKEF CCOc1ccc(Oc2cc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)ccn2)cc1 72183586 BIKDDVBXUKSALQ-WMZOPIPTSA-N 397.519 5.213 30 1 GKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 84670595 SZQJWXYYHGBOKC-GYKMGIIDSA-N 382.632 7.517 30 1 GKEF CCCCCCCCCCCCCCCCc1c(C)n(O)c(C)c(N)c1=O 95581877 NCHXGEIWVQBVAX-UHFFFAOYSA-N 378.601 6.308 30 1 GKEF CCCCCCCCCCCCCCCC[C@@]1(C)SC(O)=C(CC)C1=O 101032444 XTSVJUBAGDSGFO-HSZRJFAPSA-N 382.654 8.112 30 1 GKEF C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141055223 RGFUVIJFSARCRG-CZGGZPJHSA-N 379.519 5.992 30 1 GKEF CC(/C=C/C(=O)O)=C\C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@@]12C 169356288 ZDRZYSABUKSQCN-WNIUYHATSA-N 396.527 5.211 30 1 GKEF CC(C)=C/C=C/C(C)=C/C=C\C(C)=C1\C(=O)C[C@H]2CC3(CC[C@]12C)OCCO3 169363981 KHCNYPABIFVSAC-RGZBMAISSA-N 382.544 5.850 30 1 GKEF C=CCc1cccc2nc([C@H](CCC)NC(=O)c3cc4ccccc4s3)[nH]c12 587034746 KTEJXXOMGKWTDM-SFHVURJKSA-N 389.524 5.777 30 1 GKEF CCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587478030 AOZVKJYUYLVKBQ-AREMUKBSSA-N 394.555 6.956 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnccc2[nH]1 587965217 PSDPAJDRSZFOLQ-SKGQYHGXSA-N 393.575 5.895 30 1 GKEF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@@]12OC(O)=C(C)C2=O)CCCc1ccoc1 2356307997 JDFBYLNNSHFGOV-TUBNONHHSA-N 396.527 5.915 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)[C@H](C)O 2356467781 FAEMZMOJLVSKKR-GOTSBHOMSA-N 384.645 7.341 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]1(CCC(C)=CCOC(C)=O)OC(C)=O 2356688506 CAIRVHBKMWUDFY-NHTMILBNSA-N 390.564 5.761 30 1 GKEF CCCC[C@H]1Cc2cc(OC)ccc2-c2c(/C=N/O)c3ccc(OC)cc3n21 13606377 XYHWCFJBHSLFKV-GCMSVZMUSA-N 378.472 5.421 30 1 GKEF CSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12 40918419 YDDYIKCCDDYARR-QOCHGBHMSA-N 384.570 6.310 30 1 GKEF Cc1cccc2cc(/C=C/C(=O)c3sccc3Br)c(Cl)nc12 73221257 XFCLSUYVILFHIO-AATRIKPKSA-N 392.705 5.917 30 1 GKEF CCOc1cc(F)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(F)c1 95581721 IIUQAIJNMNCCSX-UHFFFAOYSA-N 389.789 5.211 30 1 GKEF CCCCCCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)OC 238735868 MWVQQAPWKBGDKG-UHFFFAOYSA-N 378.509 5.220 30 1 GKEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C(C)=CCC[C@H]12 238765933 KPAVTFVRTFNYTI-PFIQLLDVSA-N 388.592 5.990 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1 587094612 DVDUIXHZOSYCKG-UHFFFAOYSA-N 389.686 5.793 30 1 GKEF N#Cc1c(-c2cccc(I)c2)[nH]c2cc(Cl)c(F)cc12 587630778 PGGJLNSCTJIXOF-UHFFFAOYSA-N 396.590 5.104 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(Cl)(Cl)Cl 587916499 LPAVSIPCQHIAIA-UHFFFAOYSA-N 378.057 5.714 30 1 GKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(-c2cccc(OC)c2)c1 587925433 HQRKSUSILOJGCU-UHFFFAOYSA-N 397.474 6.090 30 1 GKEF O=C1/C(=C/C=C/c2ccccc2)CC[C@H]1CNc1ccc(Br)cc1 5741466 AHKPMFYWVJHYCY-JRXQCJSVSA-N 382.301 5.480 30 1 GKEF CCCCCCCC/C=C\CCCCCCC[C@@H](O)c1nc2ncccc2o1 34803374 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MMVARQHHYCVVFU-JOCHJYFZSA-N 378.516 5.014 30 1 GKEF COC1=C(C)C(=O)[C@]2(C(=O)C1(C)C)[C@H](C(C)C)CC[C@]21CC[C@H]2C[C@H]1C2(C)C 2356657900 XUCKLDLLJBYLGT-NRYBCHEISA-N 386.576 5.580 30 1 GKEF C/C=C/[C@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C 5833464 FSDJJEDUCMSVDH-BPQMOPKJSA-N 396.427 5.284 30 1 GKEF COc1ccc([C@H]2CC(=O)C(/C=N/c3ccccc3-c3ccccc3)=C(O)C2)cc1 18059790 JNTKBNOXIZDXTK-AYQSFACRSA-N 397.474 6.023 30 1 GKEF O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)c1 33377344 MSJJHURCZMGUJO-ZVBGSRNCSA-N 392.362 5.183 30 1 GKEF O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1ccccc1)N1C(=N2)Sc2ccccc21 103238727 LDQMYNOWVATLFF-OAQYLSRUSA-N 394.455 5.043 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(-c3ccccc3)cc1)CC2=O 587469916 QARMGXVDERMSJH-AREMUKBSSA-N 397.474 5.786 30 1 GKEF CC[C@]1(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1 587959746 HGKBAIBQRJADQS-OAQYLSRUSA-N 397.400 5.221 30 1 GKEF CCCCCCC[C@@]1(CC(C)C)c2ccsc2CCN1Cc1cccn1C 962373380 LKWLNYVXAWELGA-XMMPIXPASA-N 386.649 6.747 30 1 GKEF C=C(CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356416635 AQZKOFZGLJSRLJ-UGAHOBSISA-N 398.675 7.555 30 1 GKEF CCCCC=CCCCCCCCCCCCC=CC(=O)C=CCOC(C)=O 2356460724 HEVHMHIREOIPFK-UHFFFAOYSA-N 390.608 7.269 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(C)=O 2356694226 XPGASJBKSKJWKV-IHWDNLPISA-N 378.553 5.308 30 1 GKEF C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CCC[C@@]2(C)CCC1=CC(=O)O[C@@H]1O 2356790827 GAYAKFNTAUGAMO-FQUZAXHOSA-N 386.576 6.238 30 1 GKEF N#Cc1ccc([C@@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 5940261 RRYWMCNGHAUCNY-WUTYJBMBSA-N 383.495 5.220 30 1 GKEF CCC[C@@H](CCc1ccc(O)c(OC)c1)O/C(S)=N/CCc1ccccc1 13489513 BAQRPYAPZOSMRV-IBGZPJMESA-N 387.545 5.047 30 1 GKEF O=C(/C=C/c1ccc(SCCCCCN2CCCCC2)cc1)c1ccccc1 40917787 IVSMURHPENQJJU-SAPNQHFASA-N 393.596 6.331 30 1 GKEF CCCCCCCCCCCCc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1 64415761 NYWWSTLHGDABMI-VWLOTQADSA-N 394.559 5.482 30 1 GKEF CCCCCCCCn1cc(CN(C)C)c2cc(-c3cccc(C)c3)ccc21 64526572 XMXBEMPYUGLFLZ-UHFFFAOYSA-N 376.588 7.039 30 1 GKEF CCCCCCCNc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(OC)c(OC)c2)cc1 64559345 KPILDJGJLFENRD-YADHBBJMSA-N 395.543 6.073 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 101965351 VSLXOUKMFWPMKG-JGRJMTRRSA-N 385.510 5.185 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCCC1 169345528 SLBQIBLJLPYNBR-CGEPWOFHSA-N 383.535 5.451 30 1 GKEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1Br 299834973 UERPVFJYASLFHG-ZDUSSCGKSA-N 375.287 5.458 30 1 GKEF N#Cc1cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2cc1C(F)(F)F 587032218 GKDVFINWPDKEAI-UHFFFAOYSA-N 398.413 5.461 30 1 GKEF Cc1cc2ccccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886743 XLOGBPJGQFMQEC-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)C)c1N 587900227 MSPOVCCUHRKEOD-UHFFFAOYSA-N 378.697 5.217 30 1 GKEF O=C1CS/C(=N\N=C2CCCCCCC2)N1Cc1cccc2ccccc12 653794401 JRVFIQWPMFTGKY-GYHWCHFESA-N 379.529 5.372 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@]1(c2ccccc2)O[C@@H]1C3=O 1857535553 KAPDJWKOQWUCPA-JWQCQUIFSA-N 381.431 5.049 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cnc2ccccc2c1 1857585602 SBOABNKUMJGZTK-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCCF)cc1OC2(C)C 1857768204 QJNSDEODLVTHLR-WGCRICIGSA-N 375.484 5.493 30 1 GKEF CCCCCCCC[C@H](C)C(O)=C[C@@H](C)CCC=C(C(=O)OC)[C@H](O)C(C)=O 2356340757 XJJALIPWUKIDEJ-NPPFBWRTSA-N 396.568 5.281 30 1 GKEF CC(C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356589423 XMEFQALTQIECQX-YVEDZCOUSA-N 382.588 5.730 30 1 GKEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@](C)(COC(=O)C(C)=CC)[C@]3(O)CC[C@@H]2C1 2356658460 SZDJGQLYFTVVBX-JCIOOMFDSA-N 388.592 5.826 30 1 GKEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@H](CC[C@H]32)[C@@]2(CO2)C4)C1(C)C 2356767323 ALJVNMJOPJFORR-SXIJULDISA-N 386.576 5.676 30 1 GKEF C=CCN(Cc1ccc(OC)cc1OC)[C@@H](C#CCCCC)c1ccccc1 205716813 WAJZSPRKFGIMIK-DEOSSOPVSA-N 377.528 5.627 30 3 GKEF CCCCCCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O 136897422 HLICNYYAPSKSMY-VLDYRDDYSA-N 396.612 6.297 30 1 GKEF O=C1/C(=C/c2cn(CC3CCCCC3)c3ccccc23)Oc2cc(O)cc(O)c21 169344582 UZLBYIOAULCPEQ-YVNNLAQVSA-N 389.451 5.249 30 1 GKEF CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1 219451693 YIANZBYTXWNKKM-UHFFFAOYSA-N 378.597 7.540 30 1 GKEF in-vitro C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253683705 CLKVUYDHWSHNGQ-ZSDKOCFRSA-N 394.580 6.207 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)nc2c1 587047106 BHNSYYGTGOVIOI-UHFFFAOYSA-N 398.680 6.729 30 1 GKEF N#Cc1cc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2cc1C#N 587047195 DNPDLABOCXYDNZ-UHFFFAOYSA-N 389.245 5.947 30 1 GKEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1CC=C 587480261 OGWRFGKIKTWTKY-QHCPKHFHSA-N 378.468 5.345 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 587900253 LQWBNOLTILTQBT-UHFFFAOYSA-N 392.926 5.922 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1 587905774 HUOYULQSEKTZSA-UHFFFAOYSA-N 397.902 5.262 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(NC(=O)OC(C)(C)C)c1 587914698 BOGHQSJYVHJDQL-UHFFFAOYSA-N 393.817 5.374 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)O 2356510784 LGCPAGYPUFWEBQ-QZTJIDSGSA-N 386.529 5.042 30 1 GKEF C(=N\Cc1ccccc1)\N1c2ccccc2-n2cccc2[C@H]1CCc1ccccc1 263590405 ZDZQGMUDCMZDAO-XPEAAXJTSA-N 391.518 6.200 30 3 GKEF CCCCCCCCCCCCCCN[C@@H]1CCCC[C@@H]1CP(=O)(O)O 36178373 YNUQWTWRORYOFY-NHCUHLMSSA-N 389.561 6.014 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 38331814 KPTGMDRVLSGBME-GWEYPQJLSA-N 396.659 7.619 30 1 GKEF biogenic CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](CCc1ccc(Cl)cc1)c1ccccc1)C2 49045431 VFCMAQXOQFHCBA-ZRBLBEILSA-N 382.935 5.643 30 1 GKEF CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66074596 IIDVYQCJAIZDFB-UHFFFAOYSA-N 382.507 5.207 30 1 GKEF Cc1ccc(F)cc1NC(=O)NC(CC(C)(C)C)(C(F)(F)F)C(F)(F)F 68574969 UGHIFOJDGTUPBY-UHFFFAOYSA-N 388.327 5.555 30 1 GKEF biogenic C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 85547257 OIJRMNDNVCDKSS-HWVXXYMMSA-N 382.632 7.447 30 1 GKEF biogenic,in-vitro CCCCCCCC/C=C/C=C\CCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 238759328 DJAMNFKMIMRSJC-JBUMVAEFSA-N 390.564 5.905 30 1 GKEF C[N@@+]1(CCCC#N)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846147 VFJRFXQSJCPAOG-PMGATCJLSA-N 398.574 5.578 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 299847966 XRUMADXUPTWFSN-YHVMEMEPSA-N 398.550 6.404 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2cc1C(F)(F)F 587265155 PHRVQISIGDRQMT-UHFFFAOYSA-N 398.300 5.289 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OC 587522957 JNHINMVHVQNYGQ-JOCHJYFZSA-N 392.495 5.408 30 1 GKEF Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc(Cl)c(F)cc12 587629513 AIKKSCFJXNHALP-UHFFFAOYSA-N 395.705 6.973 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(Br)c2ccccc12 587898046 DOFZFPITVMJXGY-UHFFFAOYSA-N 385.688 5.859 30 1 GKEF CCOc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCSc1ccccc1-2 28648101 FBWYUMVOMFIJIR-UHFFFAOYSA-N 392.911 5.988 30 1 GKEF CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1 44201803 NRHSVGUISOJNNH-UHFFFAOYSA-N 396.512 5.797 30 1 GKEF COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)c(OC)c1 49808317 YXQFMWMNCPMDLP-MUKQYHNNSA-N 379.239 5.082 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C)C(C)C 59154209 HCAOCWWIFOSXAJ-VNESDUEWSA-N 398.631 6.488 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)C1CCCCC1 299864760 SBUNUVWTIQIUDM-QHCPKHFHSA-N 378.468 5.240 30 1 GKEF N#Cc1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1F 587145485 ZFWXUOFZBQAKLP-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF CCCOc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br 587187502 IGAAFSHSKSYUBV-LBPRGKRZSA-N 384.277 5.408 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccccc1-c1cccc(C#N)c1)CC2=O 587469564 NSQSPLYMQVHMEN-DEOSSOPVSA-N 383.447 5.590 30 1 GKEF Cc1c([C@](O)(c2ccc(Cl)s2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653882861 LQDDQRCKRPYFEO-ZDUSSCGKSA-N 399.743 5.399 30 1 GKEF CCCCCCC=CC[C@H](CC)CCC[C@@H](CCc1ccccc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c1ccc(OCc2ccc3ccccc3n2)cc1 13557759 KAIKQSXHFVUZAS-VCOZGABYSA-N 392.455 5.132 30 1 GKEF C/C(=C\COc1cc(=O)oc2ccccc12)CC/C=C(\C)CC[C@H]1OC1(C)C 28093517 IJFGEDIPJKGPGM-KWEQCJTQSA-N 382.500 5.802 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COP(=O)(O)O)C1 43504566 DMFFCBQNIBDPBU-LEWJYISDSA-N 390.545 6.993 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N[C@H]2CCc3ccccc32)cc1 72182578 BLIOFZOVKAIMNU-QFIPXVFZSA-N 387.483 5.410 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@H]3CC[C@H]4CC5(CCCC5)C[C@@]4(C)N3)=CC(C)=C2C1 85550145 GUXYBAYFQXLQPS-XTMKUOSQSA-N 393.659 7.497 30 1 GKEF biogenic,in-vitro O=C(/C=C(\O)c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 100819439 LUSLFXGMXSZGRO-YWEYNIOJSA-N 385.062 5.294 30 1 GKEF CCCCC[C@@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 100894788 UNXRVLJLRHMNLR-QHCPKHFHSA-N 382.525 6.112 30 1 GKEF O=C1C(c2cccs2)=C(c2cccs2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCCC1 169345574 YMYUMKVQUUYCOM-QQGMGGKWSA-N 395.593 5.574 30 1 GKEF C=CCc1ccc(O)c(C2=C[C@@]3(CC=C)Oc4ccc(CC=C)cc4[C@H]3CC2=O)c1 238778336 WIMJECGEGNBKAO-YIXXDRMTSA-N 398.502 5.697 30 1 GKEF Cc1cc(-c2ccccc2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1 1857631290 NVMGFILMSZYTHH-UHFFFAOYSA-N 391.478 5.541 30 1 GKEF C[C@]1(Cc2ccccc2C#N)C(=O)Nc2ccc(-c3ccc4[nH]ccc4c3)cc21 61906788 ZPPKUCAHUAAZML-RUZDIDTESA-N 377.447 5.159 30 3 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@@H](C)/C=C\[C@@H](C)C(C)C)CC[C@@H]12 7997527 MECHNRXZTMCUDQ-YCSQGGDKSA-N 396.659 7.641 30 1 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@H]21 14717439 MVDHBKXZWUGLAH-MHECFPHRSA-N 392.495 5.680 30 1 GKEF biogenic c1ccc(/N=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1 17222223 DPZATZZHSHMPRC-IMVLJIQESA-N 377.512 6.804 30 1 GKEF CCCCCCCCc1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1 103280810 SDODLNAOPXFZAU-UHFFFAOYSA-N 397.559 5.879 30 1 GKEF CC1=N[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC1 198530833 MIMZOPGRBINHSA-MZZVBWTQSA-N 381.604 6.394 30 1 GKEF O=C(Nc1ccc(N=C2C(=O)Nc3ccccc32)cc1)Nc1cccc(Cl)c1 473108849 OXOFQBIIMLFIGL-UHFFFAOYSA-N 390.830 5.057 30 1 GKEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc3c(c2[nH]1)CCCC3 586911227 WUIGWBCJZIRWSE-HSZRJFAPSA-N 380.532 5.091 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(N)c(C)cc(Br)c1Cl 587901140 YSOZUWFQYUVECQ-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1O 1911578928 AQSDECQNJANXPK-WYMLVPIESA-N 395.458 5.821 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]32)C1=O 2356675060 GEHZDUDBQGKDJH-UPPASJPFSA-N 397.603 5.773 30 1 GKEF C=C1C[C@@H]2[C@H](OC(=O)CC(=O)OC)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@]23CC[C@H]1C3 2356717470 SKPFMEIKMTZMSG-QLMMPGDESA-N 388.548 5.060 30 1 GKEF Cc1cc(N/C(=C\C(=O)c2ccccc2)c2ccccc2)ccc1Br 199266124 KWFILWXTOQBQPP-QNGOZBTKSA-N 392.296 6.093 30 3 GKEF C=C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6036193 ALRMOHDSPKRMGT-PXBBAZSNSA-N 396.659 7.475 30 1 GKEF biogenic CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCC 103543697 FNJVCOTZSPCBID-ZEZKVYLTSA-N 383.488 5.237 30 1 GKEF CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1 169346531 LUUBHWXNSSRJBK-CCEZHUSRSA-N 391.467 5.095 30 1 GKEF Cc1[nH]c2cccc(F)c2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587633999 SNWSTCRZVAPFMF-UHFFFAOYSA-N 381.213 5.626 30 1 GKEF C=CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758577 QVCAHALTERSZDH-LRTDBIEQSA-N 399.307 5.353 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCc2ccccc2)c1 587902263 PBDFYKKPAXKJRG-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(O)cc(O)cc3[C@]23CC(=C(C)C)C[C@H]13 2356808870 AKXGRVOOWGJLFD-ZODMCCGTSA-N 394.511 5.698 30 1 GKEF C(=N\Cc1ccccc1)\N1c2ccccc2-n2cccc2[C@@H]1CCc1ccccc1 263590404 ZDZQGMUDCMZDAO-ISLVRDBWSA-N 391.518 6.200 30 3 GKEF C=C[C@@]1(C)CC[C@@]2(O)[C@H](CC[C@@H]3[C@](C)(COC(=O)CCCC)CCC[C@]32C)C1 14656788 ZYQILNWUKPTLKB-DISYYVGZSA-N 390.608 6.050 30 1 GKEF CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 42888362 HWVPQPHNTYFQOX-JOCHJYFZSA-N 392.455 5.048 30 1 GKEF CCCCCCCCCCCCCCCCSCCC[N+]1(C)C=CC(O)=C1 43226678 BUMIDJQZNWSNQS-UHFFFAOYSA-O 396.705 7.964 30 1 GKEF CCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1 43379823 OXBJGGNSRIXELF-UHFFFAOYSA-N 394.540 5.555 30 1 GKEF Cc1ccc(/C(=N/O)NC2CCCC2)c(Oc2cc(Cl)ccc2Cl)n1 72101965 ODLUGGKKKDVFLW-UHFFFAOYSA-N 380.275 5.157 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C=CC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1 84706502 YIACJDFVDKYMFS-ZSUFKLGASA-N 375.512 5.659 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O 85836628 HWIGHJORRZMKNT-ILWGZMRPSA-N 382.585 6.351 30 1 GKEF biogenic CCCCCCCCCCC/C=C\CCCC/C=C/C=C/C(=O)NCC(C)C 137090904 KDMZDJSBTQFEKT-NXZSIZEMSA-N 389.668 7.909 30 1 GKEF CCCCCCCCCCC[C@H](CCOc1ccc(C(=O)O)cc1)SCC 169340414 RBKJZNWWUYGMJC-JOCHJYFZSA-N 394.621 7.196 30 1 GKEF CC(C)c1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(O)c(C(C)C)c1 586897095 XISLNSCQFBHEEK-UHFFFAOYSA-N 387.405 6.073 30 1 GKEF CC(C)COc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br 587157905 OXYSOEKKVZMNDW-UHFFFAOYSA-N 388.240 5.038 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C/N(C)C)C(=O)CC3)c1 587361071 VQNYKNXBFJBZQB-XMHGGMMESA-N 398.462 5.074 30 1 GKEF CSc1sc(C#N)c2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)CC(C)(C)C2 587411274 CIBHXUCSOAWNSM-OAQYLSRUSA-N 398.553 5.065 30 1 GKEF COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1OC2 1857644433 JODMROZLZLIFMZ-UHFFFAOYSA-N 383.234 5.495 30 1 GKEF CC(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356447790 FFSLFGDAYRVXAQ-YKYXYUPASA-N 398.631 6.632 30 1 GKEF CCC(=O)N=C1C(=C2C=C(O)Oc3ccc(C(C)C)cc32)Oc2ccccc21 2356813453 CHBDKZACFKERRH-UHFFFAOYSA-N 375.424 5.131 30 1 GKEF CCC[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 28472297 IOTHMNXRSJVOEJ-DEOSSOPVSA-N 396.552 6.284 30 1 GKEF Cc1cc(/N=C(\Nc2cc(C)nc3ccccc23)NC2CCCCC2)sn1 29570143 YSLKPRIJGHRITG-UHFFFAOYSA-N 379.533 5.330 30 1 GKEF CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCCCC1 43285326 YYOKQCIRJQDCHU-UHFFFAOYSA-O 392.541 5.671 30 1 GKEF O=C(/C=C/c1ccc(Br)cc1)c1cccc(-c2cccc(F)c2)c1 82152114 FXAYJZGODVMTBS-FMIVXFBMSA-N 381.244 6.151 30 1 GKEF CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O 85832237 QEXKEEHFBIWZLW-UHFFFAOYSA-N 376.581 6.856 30 1 GKEF biogenic,in-vitro c1ccc([C@H]2CC(=NNc3nc4ccccc4s3)C[C@H](c3ccccc3)N2)cc1 103173827 MAXFWVVCPMQXMX-FGZHOGPDSA-N 398.535 5.930 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1Cl 103180742 LBIGQKOWEACURY-MTVJUCKSSA-N 381.863 5.215 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC 136813586 ATFOATQSPLHNOV-HHHXNRCGSA-N 380.745 10.635 30 1 GKEF CC[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141043494 YHVRVHMZHUXLOF-XUXKPUIHSA-N 393.546 6.382 30 1 GKEF CCCCCCCCCCC[C@H]1O[C@H]1CCCOc1ccc(C(=O)O)cc1 169344871 OIHAYGJZGHIJTG-YADHBBJMSA-N 376.537 6.232 30 1 GKEF CC[C@@H](C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1OC 1911570921 WCNMEJLYEYQSEA-XOKKFWBVSA-N 394.467 5.316 30 1 GKEF CCCCCCC=CCCCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 2356569220 SVNNKIHPYLAFTH-JOCHJYFZSA-N 392.580 6.129 30 1 GKEF Cc1nc(-c2ccc(Cl)cc2)sc1[C@]1(C)CC(c2ccc(C#N)cc2)=NO1 13682716 PWTAOSXYEVTLJM-NRFANRHFSA-N 393.899 5.683 30 3 GKEF CCC/N=C(\C)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 9356326 JETGYDWCXAZVHU-HYARGMPZSA-N 376.485 5.074 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(OC(C)=O)ccc1OC(C)=O 17247186 GXPGYXYYJWHIHF-LGDWWMFGSA-N 398.543 5.879 30 1 GKEF biogenic N#Cc1ccc(CN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1 29337066 HBTXMEWTLQYGBO-LOSJGSFVSA-N 382.507 5.028 30 1 GKEF CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O 40935641 MJXCRNGPAMBYDU-RUZDIDTESA-N 398.543 5.924 30 1 GKEF biogenic CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(Cl)c2)/C1=C(\O)OC(C)C 103521061 JXYKNGZGDPEVLR-AZZGVMCLSA-N 387.907 5.736 30 1 GKEF CCCC[C@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C)c1ccccc1 299815632 RFRXJCCNBXBDKH-GMDVJGGNSA-N 398.443 5.812 30 1 GKEF Fc1cc2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1Cl 587110096 NCJUQWBLNPJUAN-UHFFFAOYSA-N 396.693 5.984 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccc2)c(Br)c1 587899866 GNLOBTGCMAOYMV-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF CCCCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O 587902430 ULZMOWINYLIQBI-UHFFFAOYSA-N 386.875 5.406 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc([C@@H](C)O)cc2)cc1 587907572 NWIGZHDPNOPNAB-MRXNPFEDSA-N 378.855 5.594 30 1 GKEF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCC#N)c1nnc(C)n1-2 653699246 LWMYYLMSNHPPIN-INIZCTEOSA-N 395.919 5.103 30 1 GKEF CCCCCCCC[C@@H](CCC(C)C)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356382316 WBVOPPNHGZQOGS-FCHUYYIVSA-N 390.612 7.019 30 1 GKEF CCCCCCCC(=O)O[C@H]1C[C@@H](CO)CC[C@H]1OC(=O)CCCCCCC 43683093 XJIBBXZMGBQFJD-HBMCJLEFSA-N 398.584 5.323 30 1 GKEF O=C1/C(=C\c2ccc3ncccc3c2)CCC/C1=C/c1ccc2ncccc2c1 64573562 QSWKJQDUDNHGDK-IDUDEYGOSA-N 376.459 6.003 30 1 GKEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccccc1F 73141075 YHCPROBFBKBFHD-MOSHPQCFSA-N 391.471 5.125 30 1 GKEF C=CCCCCCCCCCCCCCCC/C=C\CCCCCCCC 85599453 DZRVIJLCWLXRAH-ZZEZOPTASA-N 376.713 10.331 30 1 GKEF CCCCCCCCc1ccc(C(=O)NCc2cc(OC)ccc2OC)cc1 103277681 WAPMQBYZVFEEMR-UHFFFAOYSA-N 383.532 5.537 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169334558 IGKOBVLQKPPSGL-NRHKQBDLSA-N 389.326 6.016 30 1 GKEF C#CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523849 PYKXHSAJLABLRO-XMMPIXPASA-N 382.459 5.437 30 1 GKEF C=C(C)COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587525155 SJVGWGBTMARGOF-JOCHJYFZSA-N 378.468 5.235 30 1 GKEF O=C(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)C(F)(F)F 587630069 QCWVDWXLVPUNES-UHFFFAOYSA-N 383.597 5.360 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3ccccc3o2)N1 587729012 BRLLMRHTNVUPTK-MPBGBICISA-N 399.263 5.026 30 1 GKEF CCCCCCC/C=C/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817462 CEILJWMXSHOZHV-PQJLXFPCSA-N 394.372 6.636 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc(C(F)(F)F)cc1C(F)(F)F 587914520 IAKYFPJHKZZOTL-UHFFFAOYSA-N 379.687 5.181 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cc2ccccc2cn1 1857579481 SKRCESTYKNPHEM-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF CCCCCCC=CC[C@@H](CC)CCC[C@@H](CCc1ccccc1)CC(=O)O 2356349257 APKIEHGOXFERQX-NOZRDPDXSA-N 386.620 7.823 30 1 GKEF CCCCCCC[C@H](CC=CCCC(=O)NCCc1c[nH]c2ccccc12)OC 2356606398 OHYDYQKPXIXRBQ-JOCHJYFZSA-N 398.591 5.929 30 1 GKEF C=CC(C)(C)Oc1ccc2c(c1CC=C(C)C)O[C@@H](c1ccccc1)CC2=O 2356727918 XRBZDMXYBXWMLF-HSZRJFAPSA-N 376.496 6.245 30 1 GKEF CC1=C2C[C@@]34[C@H]5CCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@]4C[C@@]43CCC6)[C@@]2(CC1)[C@@H](C)C5 2356779916 YVFOXFLFOILSIS-KXVCPHJSSA-N 399.622 6.260 30 1 GKEF N#Cc1cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2cc1C(F)(F)F 586894672 AWPAFLULBQQTQQ-UHFFFAOYSA-N 393.368 5.280 30 1 GKEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)F 587633500 FSRVZJOVUNFTJD-UHFFFAOYSA-N 399.159 5.341 30 1 GKEF N#Cc1c(-c2ccccc2)[nH]c2nnc(-c3ccc(F)c(Cl)c3)c-2c1C1CC1 1772588936 SFQKRQZNZFEVLS-UHFFFAOYSA-N 388.833 5.785 30 1 GKEF CCCCCCCCCCC[C@H](O)C[C@H](O)C=CCCCCCCCC(=O)O 2356671475 AKVZFALHMAASOY-XZOQPEGZSA-N 398.628 6.391 30 1 GKEF CC1=CC[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@H](C)OC(=O)[C@H](C)C(=O)C=C(O)[C@@H]32)C1 2356727603 MHXKMAAKEHGISP-YTIXMYJJSA-N 396.527 5.102 30 1 GKEF COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1ccccn1)OCO3 36388682 IIYWDEWHJFAZDL-UHFFFAOYSA-N 385.444 5.100 30 3 GKEF C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 13588398 PNZSTSKDYDRMIY-UHFFFAOYSA-N 383.451 5.517 30 1 GKEF N#Cc1cc(C(F)(F)F)ccc1/N=N\Nc1ccc(C(F)(F)F)cc1C#N 27992016 FFMJIWWOZLHJMY-UHFFFAOYSA-N 383.255 5.578 30 1 GKEF C=C(CCCC(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34553272 UYTUOBVSKUYFBB-PKGHVVLQSA-N 384.648 7.309 30 1 GKEF biogenic CCCCCCCCn1cc(SCC/N=C2\CCCN2C)c2ccccc21 43273787 NUAPDCJBTTVILP-WCWDXBQESA-N 385.621 6.218 30 1 GKEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)c3ccccc3c2oc1=O 64559217 JUVRBMVFDJOMBL-OUKQBFOZSA-N 398.414 5.019 30 1 GKEF Cc1ccc(/N=C2/S/C(=C\c3ccccc3)C(=O)N2c2ccc(C)cc2)cc1 100054162 CGFZQVFQGMSVTQ-YFGQCYJXSA-N 384.504 6.112 30 1 GKEF CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O 136912041 HWIGHJORRZMKNT-FCEUIQTBSA-N 382.585 6.351 30 1 GKEF C[N+](C)(C)c1ccc(C/N=N/c2nc(Cl)c(C#N)c(Cl)c2Cl)cc1 169688377 WRCWKJAYAPCBDN-XTQSDGFTSA-N 383.690 5.394 30 1 GKEF FC(F)(F)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910321 OMKMPOOYCMXKNJ-HXUWFJFHSA-N 394.437 5.231 30 1 GKEF C=CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587477082 DVDZBBJLIZGJKZ-QHCPKHFHSA-N 388.463 5.769 30 1 GKEF Cn1c(-c2ccccc2)c(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c2ccccc21 587647836 REQLHCPNGRHXGC-UHFFFAOYSA-N 392.418 5.773 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)cc1OC 587899544 CXIRUMXMYDPAPX-UHFFFAOYSA-N 378.855 5.336 30 1 GKEF CCCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587914323 AWEAGOKECBCWTL-UHFFFAOYSA-N 398.808 5.826 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@H](C)C=CCC(=O)OC 1857622851 XFVGFGDOAUASPM-JPYJTQIMSA-N 393.483 5.062 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@@H]1CCC(C)=CC(=O)OC 2356522538 KMEQUVNVNHTHSM-SCPDWHHUSA-N 376.537 5.228 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(C[C@]21C)C(=O)C=C(NCC(C)C)C3=O 2356798267 PBEVYLRBTFIWKE-KMRPREKFSA-N 381.560 5.137 30 1 GKEF N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N=[N+]=[N-])n2)cc1 26288253 HOQVEFBXDBDTRP-UHFFFAOYSA-N 397.229 5.326 30 1 GKEF N#Cc1cccc(C(=O)Nc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c1 45231004 LLMOBOUQBPTAHI-UHFFFAOYSA-N 381.479 5.073 30 1 GKEF Cc1cc(C#CC2CC2)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 66259311 XOPZAXDZJJIBHI-UHFFFAOYSA-N 394.478 5.450 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCO 85836155 LKOROTMAJHAGFO-SANMLTNESA-N 398.716 8.332 30 1 GKEF biogenic C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1cc2ccccc2oc1=O 95571957 LUSADHRVUFYJHL-MYKKPKGFSA-N 397.406 5.031 30 1 GKEF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587012964 WKXYVISFFUYHOJ-UHFFFAOYSA-N 398.413 5.476 30 1 GKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587092266 BTJGPZLANKDBPX-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF N#Cc1ccc(OCc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587509028 WVMDWEYCURZKLF-XMMPIXPASA-N 399.446 5.316 30 1 GKEF Oc1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626880 XZYNGHJASWTODG-UHFFFAOYSA-N 381.222 5.856 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C/I)c1 587917461 JQRAIWITCSCIDT-MDZDMXLPSA-N 394.639 5.154 30 1 GKEF CSc1ccc2c(c1)[C@@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209776 XMZVGKQXILCBKV-CLJLJLNGSA-N 396.559 5.721 30 1 GKEF N#Cc1ccccc1-c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1 1857589856 CNSGOESFOCLKJY-UHFFFAOYSA-N 392.487 5.747 30 1 GKEF CC(C)C=C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356389953 LVAWHQSFUBLRSU-JGWBXBOGSA-N 382.588 5.874 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COC(=O)C=Cc1ccc(O)c(O)c1 2356539195 FYGCUXVXJFRURK-JLGINSKQSA-N 384.516 5.453 30 1 GKEF C=C1C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]1CC2(C)C 2356635108 UROUQCIZHRJMJV-MLNNCEHLSA-N 382.500 5.102 30 1 GKEF CO/N=C/c1c(-c2ccc(Cl)cc2)c(/C=N/OC)n2c1sc1ccccc12 1656517 CBSDSQLPBTXHDP-LCHFAGMQSA-N 397.887 5.435 30 1 GKEF C[N+](C)(CCCNC(=O)CCCCCCCCCCS)Cc1ccccc1 40917022 VYSJEPUEEMQGLQ-UHFFFAOYSA-O 393.661 5.210 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(Cl)c1 43676719 SSCQTCIHGIMLLV-UHFFFAOYSA-N 396.015 7.931 30 1 GKEF C[C@H](C=O)CCCCCC[C@H](CCC/C=C/C(=O)O)Cc1cccc(C#N)c1 85510530 OUVNBJWJTRLTKP-AIGRFHFRSA-N 383.532 5.704 30 1 GKEF biogenic,in-vitro CCCCCCCCOc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 98083003 RMDVAYOVBLTWRV-NRFANRHFSA-N 387.470 6.222 30 1 GKEF C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccccc1 100703600 REGTVTHKRNSTDA-INIZCTEOSA-N 393.512 5.310 30 1 GKEF C[C@H]1/C(=N\C(=O)Nc2c(Cl)cccc2Cl)N(C)C[C@@H]1c1ccccc1 169315605 HYECWRXDVGLCKC-XAWPPJIKSA-N 376.287 5.289 30 1 GKEF CCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cc2)cc1 473087641 GCTBFRORAPGFFH-UHFFFAOYSA-N 399.534 5.483 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)NCc2ccccc2)cc1 587906219 VDQAHASMDSUIDE-UHFFFAOYSA-N 389.926 5.773 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@@H](C(F)F)CC2 963196653 XQBPEDCAGVTQQY-KIFXHHALSA-N 380.482 5.850 30 1 GKEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@H]1[C@@](C)(CCC[C@@]1(C)C=O)[C@H]3CC2 2356388613 LERAQHIYLMTWGE-FJOUBNDVSA-N 384.560 5.642 30 1 GKEF COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@H]1O[C@H]1CCC=C(C)C 2356490366 FUWSKQFUXJQBSO-GBXCKJPGSA-N 394.467 5.576 30 1 GKEF CC1=CC(=O)/C(=C2\C[C@H](c3ccc(Cl)cc3)Sc3ccccc3N2)C(=O)O1 100519258 LYDSRVRNHLTLQP-WDULPBOOSA-N 397.883 5.273 30 3 GKEF CCCCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21 1912732 AEFXXBQXPTWJJO-UHFFFAOYSA-N 386.624 6.791 30 1 GKEF C=CCCCCCOC(=O)[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCC(=O)O 14822858 PASMASQJCDKBJK-PCCBWWKXSA-N 382.585 6.390 30 1 GKEF endogenous,in-man CN(C)CCNc1ccc(/C=C/C(=O)c2ccc(Oc3ccccc3)cc2)cc1 28467849 FBWBCSPGFHHXMJ-LICLKQGHSA-N 386.495 5.349 30 1 GKEF Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1 73225001 PMHIJLBTFOWVNY-OEAKJJBVSA-N 379.460 5.247 30 1 GKEF CCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(O)C1=O 85602885 IRBMZBZNBFJPHQ-UHFFFAOYSA-N 378.509 5.489 30 1 GKEF biogenic CCC1=C(O)c2c(oc(-c3csc4ccccc34)cc2=O)C(CC)(CC)C1=O 102808294 YSTVHOUJLYMWAR-UHFFFAOYSA-N 394.492 5.841 30 1 GKEF CC1(C)[C@@H](CC#N)[C@H]1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338950 QTRFGTOICYAMGK-FPRSRYDQSA-N 393.458 5.225 30 1 GKEF Cc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2[C@@H](C)C#N)c1 587625419 HMZIYKYRHZRHFN-NSHDSACASA-N 396.334 6.808 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356447308 ZRFXVBIFXLTLSA-VOZDMYFBSA-N 396.659 7.763 30 1 GKEF CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 43504095 ROMAKHXZDNAADD-UHFFFAOYSA-N 384.432 5.096 30 1 GKEF O/N=C(\N[C@@H]1CCc2ccccc21)c1cccnc1Oc1ccc2ccccc2c1 72102374 OGUMGPBECLIDTB-HSZRJFAPSA-N 395.462 5.440 30 1 GKEF Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2ccc3ccccc3c2)n1 72186200 QGHPMZYZNBIEAN-LVWGJNHUSA-N 375.472 5.347 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1 86046859 KSNBGTBTEYCKCI-UHFFFAOYSA-N 390.608 7.471 30 1 GKEF biogenic CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 137543342 NADSFPYUTGUROD-UAJHHUEASA-N 382.632 7.373 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C3)[C@@]12N1CCCC1 169345562 DXTLFZXZNFQYGT-JVGMMHMTSA-N 383.535 5.451 30 1 GKEF OCCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625487 ISAXKTJWEJTORO-UHFFFAOYSA-N 391.286 5.546 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(-c3ccccc3)cc2N)cc1 587906711 PLKLVYVYEJHZPV-UHFFFAOYSA-N 399.881 5.183 30 1 GKEF Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCC2)cc1 1857767483 ZERJYIXEBLEEBC-UHFFFAOYSA-N 389.524 5.165 30 1 GKEF C=C(C)C=Cc1c2c(c3oc(-c4ccccc4)cc(=O)c3c1O)C=CC(C)(C)O2 2356662852 JJVHZBYZKZAVDJ-UHFFFAOYSA-N 386.447 5.939 30 1 GKEF CCc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12 29046694 HDITVVJHZFLDCF-UHFFFAOYSA-N 394.503 6.622 30 1 GKEF O=C1C2=C(CCC=C2O)[C@@H](C(=O)Cc2cccc3ccccc23)c2cccc(O)c21 100981792 CLGGCAIEFZNAPP-QHCPKHFHSA-N 396.442 5.169 30 1 GKEF N#Cc1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1-c1ccccc1 144555437 PGHJHHOKIJPDJI-UHFFFAOYSA-N 384.279 5.019 30 1 GKEF CCCCCCCCC(=O)CNc1cc(-c2ccccc2)nn1-c1ccccc1 145788533 PHTNTWBYCOJDFV-UHFFFAOYSA-N 389.543 6.271 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CC)[C@H](C)CCC 169622418 JNAHKRYBYLASGC-RHHJUCDZSA-N 394.684 8.782 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC 169622510 TYWACVZIFBZIQZ-BSFUXZNJSA-N 395.628 6.639 30 1 GKEF C[C@]1([C@H](C#N)c2c(F)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587509027 VYHVZCPWHWNETI-OPAMFIHVSA-N 383.850 5.389 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC=C(CCOC(C)=O)COC(C)=O 2356573849 CCZFRRDGJIMVHP-LWZKNFMGSA-N 390.564 5.618 30 1 GKEF O=C(O)CCCCCCCC#CC=CCCC=CC#CC=CBr 2356640941 WVBBCAXTESQADA-UHFFFAOYSA-N 377.322 5.610 30 1 GKEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@H]2OC)C1(C)C 2356717492 TUBJHSLNIPVXJL-QIGHUWCUSA-N 390.523 5.568 30 1 GKEF CC1=CC(=O)/C(=C2\C[C@@H](c3ccc(Cl)cc3)Sc3ccccc3N2)C(=O)O1 100519262 LYDSRVRNHLTLQP-ZWVASEPXSA-N 397.883 5.273 30 3 GKEF N#Cc1ccc(Nc2nc(Cl)nc(Cc3c(Cl)cccc3Cl)n2)cc1 5932844 SSVDZLLSXWBDQB-UHFFFAOYSA-N 390.661 5.038 30 1 GKEF CCCCCCCCCCCC1=NC[C@@H](c2ccc(Cl)cc2)CC(=O)O1 42851832 LEXDFIYYWIZCQI-IBGZPJMESA-N 377.956 6.690 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 49089633 IGKOBVLQKPPSGL-XFAKJBTOSA-N 389.326 6.016 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)cc1 72186216 TWMCEZWFFWTVFR-RMPRMPPUSA-N 393.531 5.645 30 1 GKEF C=C1[C@H]2CC[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@H]2OC)C1(C)C 85546474 TUBJHSLNIPVXJL-CWDLOFLHSA-N 390.523 5.568 30 1 GKEF biogenic,in-vitro N#Cc1c(-c2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)[nH]c(=S)[nH]c1=S 103273023 IZYRWGVNFVHCBZ-UHFFFAOYSA-N 394.912 6.142 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H]1C(=O)C1=C(O)[C@H](C(C)C)N(C)C1=O 2356669711 LDIHNQQBFXHSKD-VKLVRFJBSA-N 399.575 5.075 30 1 GKEF CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2 13366575 UFUYLMBCDWVANM-UXBLZVDNSA-N 390.479 5.687 30 1 GKEF CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)ccc21 27881725 YHTAURUSDLRDJJ-UXBLZVDNSA-N 378.468 5.336 30 1 GKEF CCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC 36349422 HYSWGIPPSIYCHK-UHFFFAOYSA-N 393.568 6.352 30 1 GKEF CCCCCCCCCCCCCCCCN1Sc2ccccc2[S@@]1=O 43411578 MKBVTMIOHXICES-AREMUKBSSA-N 395.678 7.513 30 1 GKEF CN(/C(=N\O)c1ccc(Oc2cccc3ccccc23)nc1)C1CCCCC1 72182821 LEVUYAOYEKHOPR-BZZOAKBMSA-N 375.472 5.427 30 1 GKEF CCCCCCCCCCCCCC(=O)CCCC(=O)NCc1ccccc1 96282624 MNAGXGIWSMFPEB-UHFFFAOYSA-N 387.608 6.743 30 1 GKEF CCCCCN(CCCCC)c1c(C#N)c2nc3ccccc3n2c2ccccc12 169339757 OXFBIMYJPCFRMO-UHFFFAOYSA-N 398.554 6.699 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2ccc(Br)c(C)c2[nH]1 587228351 PATIOEAYZLQLLS-UHFFFAOYSA-N 394.357 5.043 30 1 GKEF C#C[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 621478133 CDKOSRIEWLBWQI-IBYMTIRNSA-N 384.604 5.337 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)ccc1O 653699356 CGQRRIQRAAXKNT-MAEUFBSDSA-N 399.284 5.383 30 1 GKEF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C#Cc2ccccc2)cc1 35859667 UAMIODFYAOEDRJ-HHHXNRCGSA-N 390.486 5.002 30 1 GKEF CCCc1cc(=O)oc2cc(C#Cc3ccc(C)cc3)c3c(c12)OC(C)(C)C=C3 169342070 QCNAILYJWYEQEE-UHFFFAOYSA-N 384.475 5.638 30 1 GKEF Cc1cc([C@H](/C=N/c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1 169727338 YFDGNBSGIOPFET-CBVHTYNASA-N 388.254 5.415 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(CCc4ccccc4)c3C)c(C#N)c2c1 587642899 PTNTUSOACCAYLZ-SFHVURJKSA-N 395.550 6.881 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc2cccnc12 587915279 UOTYBZZRAIYACM-UHFFFAOYSA-N 377.749 5.195 30 1 GKEF CCCCCCCCC[C@@]1(CCC)NCCc2cc3cccc(OC)c3nc21 963046538 KJVVLKWYCXSEQN-RUZDIDTESA-N 382.592 6.525 30 1 GKEF Cc1ccc([C@@H](C)NC(=O)c2nc(C(C)C)sc2-c2ccc(C#N)cc2)cc1 1857576115 WVBZSWMIDQYZHM-MRXNPFEDSA-N 389.524 5.605 30 1 GKEF CCC=CCC=CCC=CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 2356387154 JZEOKKQUSZYUOF-UHFFFAOYSA-N 386.532 6.070 30 1 GKEF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356644703 QQIOPZFVTIHASB-UCVMGTLGSA-N 398.675 7.843 30 1 GKEF CCCC[C@H](C)CCCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356800156 PSSRGSRKKOYZPL-RBUKOAKNSA-N 379.585 5.955 30 1 GKEF C=CC[C@H]1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493645 BQDLKNZJOSLJEM-GOSISDBHSA-N 377.484 5.472 30 1 GKEF FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CC(F)(F)C3(F)F)c(Cl)c1 28572623 HRHJLOOWUCHYNB-UHFFFAOYSA-N 393.089 5.481 30 1 GKEF N#Cc1ccc(N2CCN3C[C@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1 36271445 KFAMKAYPLHSCFI-CLJLJLNGSA-N 393.534 5.043 30 1 GKEF CCCCCCCCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccn1 43397097 DJCKFBBDVLDXBR-AZZGVMCLSA-N 387.480 5.295 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)CC[C@@H]2C)cc1C 72182661 FUBVKEKWWNHTSF-ZQDRVHJVSA-N 385.533 5.221 30 1 GKEF O/N=C(\NCC1CCCCC1)c1ccc(Oc2ccc3ccccc3c2)nc1 72185398 NAKKTGSAONOGLM-UHFFFAOYSA-N 375.472 5.333 30 1 GKEF CCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 100043208 VJJJFYBJSXJBPB-XRKIENNPSA-N 398.587 6.521 30 1 GKEF COC(=O)CCCCC/C=C1/C(=O)C=C[C@H]1CCCCCCc1ccc(C)cc1 101119794 RHQDOVRJBSRATA-HPTBBYBNSA-N 396.571 6.293 30 1 GKEF O=C1C=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 139146786 JTLQSMMOSOSGST-UHFFFAOYSA-N 399.475 5.974 30 1 GKEF FC(F)(F)C1(C(F)(F)F)[C@H]2CC[C@@]3(CC(F)(F)C(F)(F)S3)[C@@H]1C2 195353511 UHMGZMSZRULRFR-LYFYHCNISA-N 376.259 5.631 30 1 GKEF C[C@]1(c2ccccc2N=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341613 ZENLMICSUXGDQA-IFMALSPDSA-N 389.386 5.747 30 1 GKEF CCCCCCC[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354515 NQTMJCRCANRVNJ-UPVQGACJSA-N 384.491 6.400 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824777 YNNDZVWBJBVYIG-CEQIKUNHSA-N 396.388 6.478 30 1 GKEF O=C1C(O)=C([C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21 1772654752 OIPVNVUYHWFWKU-OAQYLSRUSA-N 397.405 5.330 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1N2CCCCCC 44157156 RAKZQITYBLWIDL-FPPKKYGNSA-N 375.685 8.431 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC 136777945 RWVONPYEUYBBJH-MHZLTWQESA-N 380.745 10.635 30 1 GKEF CCCc1cc(=O)oc2cc(C#Cc3ccc(F)cc3)c3c(c12)OC(C)(C)C=C3 169336486 UXENUJAZQMKEHM-UHFFFAOYSA-N 388.438 5.469 30 1 GKEF Cc1ccc(/N=C/c2cc3c(cc2O)OC(=N)[C@H](C#N)[C@@H]3c2ccccc2)cc1 169690455 MZDLPDVECLADSF-SIKIHAJSSA-N 381.435 5.093 30 1 GKEF C=CCc1cccc2nc(-c3ccc(-c4ccc(OC)cc4F)cc3F)[nH]c12 587152982 UFQHJPGSSURULN-UHFFFAOYSA-N 376.406 5.912 30 1 GKEF CCCCOc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br 587157505 NOOTXXQHATUPQG-UHFFFAOYSA-N 388.240 5.182 30 1 GKEF COC(=O)c1ccc(Oc2ccc3nc(-c4cccc([C@H](C)C#N)c4)[nH]c3c2)cc1 587187330 FWYGCJAYOUKTCM-OAHLLOKOSA-N 397.434 5.436 30 1 GKEF Cc1ccsc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379479 YHDJVIJHHZUBRU-DENIHFKCSA-N 393.439 5.069 30 1 GKEF C=C(C)COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789799 DNGCRLJSKCMSEZ-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF CCCCCCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813220 NITWFWZLYBCWNO-FOIQADDNSA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)c(C(F)(F)F)c1 587913865 LLYGIIIOXFEXOD-UHFFFAOYSA-N 378.777 5.360 30 1 GKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(c2cc(C)oc2C(F)(F)F)N1 962947811 KJULTCNXILUTKG-RNODOKPDSA-N 387.405 5.170 30 1 GKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)NCCc2c(Cl)cc(Cl)cc21 963122301 ODRYFCVALIWCBB-IFMALSPDSA-N 385.338 5.832 30 1 GKEF CCCCc1ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963190275 DVNURKVPIQJVEL-IZLXSDGUSA-N 394.562 6.416 30 1 GKEF C=CC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356471727 XLIKPYIKDPDNSJ-CPKMAIDHSA-N 384.604 6.098 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@@]12C 2356495839 HHRXHLXZXPRKOE-CYMBHFDJSA-N 383.620 5.865 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356632313 JCMUAVNMHGMASN-YECVLQETSA-N 380.616 7.437 30 1 GKEF CCCCC[C@](C)(O)C=CC1=C(CC=CCCCCCC(=O)O)C(=O)CC1 2356664255 NWIKBGYADOTXFL-QHCPKHFHSA-N 376.537 5.515 30 1 GKEF CCCN(CCC)C1CCC(=C(C#Cc2ccccc2)C#Cc2ccccc2)CC1 13805531 DVRQBYGOXHPKHC-UHFFFAOYSA-N 395.590 6.451 30 1 GKEF CC1=C(CCCCCCCCCC[P+](C)(C)C)C(=O)c2ccccc2C1=O 84617960 SOLWBSJZHJWRLA-UHFFFAOYSA-N 387.524 6.800 30 1 GKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@](C)(CC)OC1=O 299851796 JVUIKWWCZHVYRL-HSZRJFAPSA-N 396.568 6.506 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587641667 OCSIBTBPRHDYML-ZETCQYMHSA-N 387.270 6.081 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N=[N+]=[N-])c2)N1 587748172 VOIJHSPZDSQBDV-BMLIUANNSA-N 375.245 5.328 30 1 GKEF CCCCCCCC[C@@H](CCCCC)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356362962 IXDNIQDLZPLILM-FGZHOGPDSA-N 390.612 7.163 30 1 GKEF CCCCCSC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 27656206 ICNOWPLHIDQDJI-HRWDQCIQSA-N 388.617 6.339 30 1 GKEF Oc1c(/C=N/c2ccc(Oc3ccccc3)cc2)cnn1-c1cccc(Cl)n1 101741982 BCHXPHPQGIXMAG-YDZHTSKRSA-N 390.830 5.169 30 1 GKEF CCCCCCCC/C=C\CCCCCC/C=C\CC/C=C\CCCC(=O)O 102182103 YZGHHOSIGGODQN-DSVTWUIQSA-N 390.652 8.781 30 1 GKEF Cc1ccccc1/N=C/c1cc2c(cc1O)OC(=N)[C@H](C#N)[C@@H]2c1ccccc1 169691544 WPRUTSCZLCVKRL-NBCUPAOTSA-N 381.435 5.093 30 1 GKEF C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC 238777264 DLKBIWZQBIBLDR-DULJUPHJSA-N 378.553 5.308 30 1 GKEF CCCCCCCC/C=C\CCCCC[C@@H](O)C[C@@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473120483 DBPNVMLJLQNPAA-PPUPPYCQSA-N 394.596 5.858 30 1 GKEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Cl)cc(C)c21 474607053 IKYAWELEXHINOQ-XMHGGMMESA-N 388.939 5.174 30 1 GKEF C=CCc1cccc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c12 587082238 KABQXSLQSOBUDH-UHFFFAOYSA-N 395.893 6.827 30 1 GKEF C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622202 DOMJFHAGMKWUEX-SECBINFHSA-N 383.224 5.240 30 1 GKEF C=CCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587822103 ZZPJGMPVWKWXCM-YWZLYKJASA-N 382.361 6.470 30 1 GKEF N#CC[C@]1(c2ccc(Cl)cc2Cl)c2c(F)cccc2C[C@H]2CCCN21 963112539 TYQPVWWKMOLTRD-QRWLVFNGSA-N 375.274 5.310 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@@H](n1ccnc1)C2 963190274 DVMKLIUUDCWDPD-QLBJFCOMSA-N 382.511 5.017 30 1 GKEF CCCCNc1ccc2c(NCCCC)c(C#N)c3nc4ccccc4n3c2c1 1772600898 QPIJZDIYGQWXJZ-UHFFFAOYSA-N 385.515 5.936 30 1 GKEF N#Cc1c(N2CCCCC2)c2sc3ccccc3c2n2c1nc1ccccc12 1772622213 PSHWVQNXYHGLQB-UHFFFAOYSA-N 382.492 5.717 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCC[C@@H](OC)C(=O)O 2356313092 SIYAMCWLUJHWLL-HSZRJFAPSA-N 382.629 7.684 30 1 GKEF C#CC#CC(=O)CCCCCCCCCC=C(Br)CCCCCC 2356388939 ZDDKURBFNLVZHK-UHFFFAOYSA-N 393.409 6.952 30 1 GKEF C=C[C@@]1(C)C[C@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 2356471531 YYTDIFAVQFQGAJ-BVZFJXPGSA-N 394.511 6.095 30 1 GKEF C[C@@H](NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 13676846 IJMMXTFONLLCMY-OVKKOYPGSA-N 394.474 5.787 30 1 GKEF in-vivo CN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 17259331 VLSRHRDRUUDTCU-UHFFFAOYSA-N 394.548 5.259 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 95590477 BNDUKXQLGVTYAZ-DRBUTMMVSA-N 375.468 5.594 30 1 GKEF C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CC#N)cc4)n[nH]c2-3)CC1 253660189 RVPBZENCLAAXGH-LMTLIKQPSA-N 396.538 5.382 30 1 GKEF N#Cc1ncccc1-c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587518658 MQQQDJOLCLWIOI-XMMPIXPASA-N 380.447 5.206 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N(C)C1CCCCC1 587901886 YFRVPYDCEBFRLQ-UHFFFAOYSA-N 381.903 5.153 30 1 GKEF C=C(C)C=Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccccc1)CC2=O 2356490069 VNAMEPIGUQHBIR-FQEVSTJZSA-N 388.463 5.872 30 1 GKEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2)c(O)cc1OCC=C(C)C 15121034 CQIPZJOPCSXCNV-SFHVURJKSA-N 394.511 5.625 30 1 GKEF biogenic C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CC[C@@H]1OC1(C)C 28098328 KJEMESOAQUIOKO-DZMBJMNISA-N 382.500 5.802 30 1 GKEF CSc1cc(-c2ccc(OCCSc3ccccc3)cc2)oc(=O)c1C#N 28352295 AWCIPEPDYACWGW-UHFFFAOYSA-N 395.505 5.071 30 1 GKEF Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1 29130381 PMMLSQFPBFKLHH-UHFFFAOYSA-N 394.434 5.144 30 1 GKEF in-vivo CCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC 86040173 HGYIREHUWCLKJM-LOSJGSFVSA-N 384.689 7.940 30 1 GKEF endogenous,in-man CCOC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1CC 299848893 NUUIQTPRGOUHIT-NBLMKYIBSA-N 380.488 5.360 30 1 GKEF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587624296 KCGLAUGHJSBFJY-UHFFFAOYSA-N 375.671 5.454 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(NC(C)=O)c2ccccc12 587910179 NESOJJFCPGYCFN-UHFFFAOYSA-N 384.262 5.513 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)c(C(C)=O)s2)cc1 587920667 LHDFOUGXEFJYHM-UHFFFAOYSA-N 381.884 5.383 30 1 GKEF CC1(C)Oc2c(C(=O)C=Cc3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@H]21)O3 2356478573 JBBGZRUAGCHOGS-RYUVBPIJSA-N 390.479 5.494 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2ccc(F)c(C(F)(F)F)c2)C(C)(C)CC[C@@H]1O 40865384 YKBOKCNBXNONMY-HYSDIJCVSA-N 382.397 5.480 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 58538311 HLFBNIXRCOXEDP-XDZVQPMWSA-N 396.534 6.061 30 1 GKEF COc1ccc([C@]23Cc4c(ccc5ccccc45)[C@@H](O2)C2=C(CCCC2=O)O3)cc1 102838587 QMHQTDFNLXXCTK-FTJBHMTQSA-N 398.458 5.353 30 1 GKEF Cc1cc(/N=C(\N)NC(C)(C)C)c(C)c2c1[nH]c1ccc(Br)cc12 103235143 HUGGAUXCLCLIBE-UHFFFAOYSA-N 387.325 5.035 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C(F)(F)F)cc1)CC2=O 587464629 UUSJQLKIFIEKJO-HXUWFJFHSA-N 389.373 5.138 30 1 GKEF CCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819005 KKAQNOAIVFNVLF-UELALMBDSA-N 382.361 6.470 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)nc(-c3ccccc3)c2c1 587908649 FCTKOTPKCZFHKI-UHFFFAOYSA-N 386.838 5.064 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2ccccc2c1Cl 587915757 ZRSDIBZKEPVDIV-UHFFFAOYSA-N 396.195 5.969 30 1 GKEF C=C[Si@](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC 1857622400 IJJVKDGLHWCWPT-PXRNBPBYSA-N 394.631 5.346 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3ccc(F)cc3)=CN2Cc2ccccc2)cc1 199716336 ATBHFFNGGCRCIX-XMMPIXPASA-N 387.454 5.392 30 3 GKEF CC(=O)C1=C(C)Nc2cc(Cl)ccc2S[C@H]1c1ccc(Cl)cc1Cl 43060890 OUIVFISFLXIBIU-SFHVURJKSA-N 398.742 6.769 30 1 GKEF CCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N 95591958 QIRAGTFDWWCJMU-UHFFFAOYSA-N 381.888 5.360 30 1 GKEF CCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccnc1 96282621 QPVHCPOCTLFHEW-KTKRTIGZSA-N 387.612 6.528 30 1 GKEF CC(=O)C1=C(O)S[C@@](C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O 100846946 AEXXCZBHLSVIHK-WBFUBODNSA-N 376.562 6.229 30 1 GKEF C=C[C@]1(COC(=O)CC(=O)OC)CC[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]32C)C1 238736701 GVXYDGQFIDSCSA-WJNSRDFLSA-N 388.548 5.228 30 1 GKEF C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](Cc1ccccc1)CC1=CC(=O)CC[C@]13C 261107416 HQCZIACCVMWDJB-RISGGAGNSA-N 376.540 5.556 30 1 GKEF C/C=C/C=C/C=C/C[N@@+](C)(CCCCCCCCCCCC)Cc1ccccc1 473096819 BQBMBGVHVWLGPM-KZYGUPQWSA-N 396.683 8.243 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1 587108046 GMWGZKALQQCPEZ-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587109362 NDOJWTSDWDKLGW-UHFFFAOYSA-N 399.216 5.437 30 1 GKEF Cc1cc(C#Cc2nc3ccc(Sc4ccccc4)cc3[nH]2)ccc1[N+](=O)[O-] 587261903 JSFGBRYCNLBJKC-UHFFFAOYSA-N 385.448 5.331 30 1 GKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cccc([C@H](C)C#N)c1)O2 587387648 VRCMFQHBKQEMTF-CRICUBBOSA-N 382.463 5.113 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(F)c1 587916457 MBQKKPNYXICLIA-UHFFFAOYSA-N 375.827 5.235 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2sc(-c3ccc(N)cc3)nc2c1 587920209 FHMPOUFKSZTRMD-UHFFFAOYSA-N 390.895 5.607 30 1 GKEF COc1ccc(C)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1 14945474 SMHZFHONIVEXQC-SNAWJCMRSA-N 392.462 5.733 30 1 GKEF C=C1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc(Br)cc1 26017232 CXGRMFOQDFVIOG-MRXNPFEDSA-N 394.062 5.084 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)CC(=O)NO 36222985 ULSVVBCFOYULMI-NMSFOHICSA-N 377.525 5.338 30 1 GKEF CCCCCCCCCC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 43450611 XICXLYHRUHIKDF-JWQCQUIFSA-N 393.571 6.930 30 1 GKEF Cc1ccc(S/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1 64516514 RWEFDORENZEIKO-DEDYPNTBSA-N 384.953 7.034 30 1 GKEF CCCn1c(SCc2ccccc2)nc(-c2cccc(Cl)c2)c(C#N)c1=O 95590174 UHWORHNQTCCBBD-UHFFFAOYSA-N 395.915 5.138 30 1 GKEF CCCCCCCCCOc1cccc(COc2cccc(O)c2C(=O)O)c1 103244759 SPTOEWKXGCCJLC-UHFFFAOYSA-N 386.488 5.799 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C\C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 195211756 CLNOLKVURQCKGV-OTBQEFNESA-N 388.548 5.330 30 1 GKEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C/c1cccc(F)c1 299833614 HUJCQIMWAIILDP-MTFBIFNKSA-N 391.574 7.079 30 1 GKEF C=C1CCC[C@]2(C)CCC(c3cn(-c4ccccc4C(C)=O)nn3)=CC[C@@]12C 299870115 VWFYWSORRQOVEI-RPWUZVMVSA-N 375.516 5.790 30 1 GKEF Clc1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901365 KIWRJFLUXDOKNT-UHFFFAOYSA-N 397.659 5.639 30 1 GKEF Cc1[nH]c2ccccc2c1[C@]1(CC#N)NCCc2cc(-c3ccccc3)ccc21 962668742 XVBYRCRHXUBGRR-AREMUKBSSA-N 377.491 5.446 30 1 GKEF CC1=CC(=O)[C@H]([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)C(C)(C)C1 963197115 YDJJPXXGOPJENR-NRRYGQPISA-N 398.550 5.586 30 1 GKEF C=C[C@@]1(C)C[C@@](O)(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464980 HCOOKCZGEUCPPN-LOSJGSFVSA-N 394.511 5.709 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@]3(C)CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@@]12C 2356648412 ZJCQKCYHGHOOCN-KOATWEQASA-N 397.647 6.255 30 1 GKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC(=O)O 2356721808 OYRYQNANNSGCDK-APESDHFKSA-N 376.537 5.218 30 1 GKEF N#Cc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 26962322 COZOLDKSYVOKCH-UHFFFAOYSA-N 389.911 5.902 30 1 GKEF Cc1cc(C=O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 53314580 PESFHFKJELBVGF-UHFFFAOYSA-N 387.395 5.432 30 1 GKEF Oc1c(/C=N\Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12 102320946 KEKAYJQYDICWPA-ZBKNUEDVSA-N 381.632 5.048 30 1 GKEF aggregator CCCCCCCC[C@H]1C(CCC)=NO[C@@H]1CCCCCCCC(=O)OC 103250958 VERZSNQCDLNFBK-RBBKRZOGSA-N 381.601 6.812 30 1 GKEF C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC 137329567 LIQBPUHPQKVVBM-HYXAFXHYSA-N 378.729 10.555 30 1 GKEF C[C@@]1(c2ccc(N=[N+]=[N-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337996 QDVFXAAZMCHIMD-UNMCSNQZSA-N 389.386 5.747 30 1 GKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633430 DEZCUMPDWHOLEK-UHFFFAOYSA-N 399.516 8.569 30 1 GKEF COc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(OC)n2)cc1 1857635943 NFESLJXQCFGIRU-UHFFFAOYSA-N 385.250 5.611 30 1 GKEF O=C(CCCCCCc1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1)NO 13554051 GKBWWQHTKOYJBI-UHFFFAOYSA-N 398.890 5.660 30 1 GKEF CC[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 43012050 PEHHQTTXODTRTC-QFQOECSWSA-N 384.523 6.061 30 1 GKEF Cc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccc(Cl)cc4)S3)sc2c1 64437076 UNKCQTNRJJDORJ-DHDCSXOGSA-N 385.901 5.150 30 1 GKEF CCCCCCCCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cnc1N 66111728 DTGVLLZTWZEYTC-UHFFFAOYSA-N 392.503 6.068 30 1 GKEF [N-]=[N+]=Nc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1 95593203 KYJVMXNWUMJOND-UHFFFAOYSA-N 392.488 5.823 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 257396599 CKZQOSCRZFMJSZ-ANJVHQHFSA-N 380.484 5.150 30 1 GKEF endogenous,in-man CC(=O)c1ccc(-c2cc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)ccc2F)cc1 587139213 BWYRTZDNWFVRIK-UHFFFAOYSA-N 389.817 5.764 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1 587914745 MVMBUPZZIVZVKW-UHFFFAOYSA-N 376.765 5.157 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc3ccccc3n2)s1 587920356 DYNORGZSDOGNOI-UHFFFAOYSA-N 375.880 6.025 30 1 GKEF Cc1ccc(C)c(CC[C@]2(c3ccccc3C#N)NCCc3ccc(F)c(C)c32)c1 962096619 YZKMVDFOUOZNRI-HHHXNRCGSA-N 398.525 5.645 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H]1C(O)=C1C(=O)[C@@H](C(C)C)N(C)C1=O 2356647582 CFYZWMOGIXBXRL-NYNCTCTOSA-N 399.575 5.075 30 1 GKEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)OC 2356652898 UOAHOWARHINRCQ-OAQYLSRUSA-N 390.564 5.928 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@H](CC(C)=CC(=O)OC)OC(C)=O 2356661709 MKWGBCMCATZNPA-KPYOPSEVSA-N 376.537 5.226 30 1 GKEF CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@@H]32)C1 2356734815 XMMKRJBCWGTPOS-PPGBDMEFSA-N 386.576 5.866 30 1 GKEF COc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc12 38319285 UZPXXNUTRBREPR-UHFFFAOYSA-N 397.478 5.126 30 1 GKEF C=C(CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C)[C@@H](COC(C)=O)OC(C)=O 85992048 FNZVJSUYFIJHQQ-GBEXAXCTSA-N 390.564 5.616 30 1 GKEF biogenic CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccc(Br)cc1 104703975 FNDPNALJWCABRQ-GOSISDBHSA-N 394.268 5.181 30 1 GKEF CC[C@@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141043681 STGJZLMZBROJLV-KAGNKESOSA-N 375.556 6.243 30 1 GKEF C[C@@]12CCC[C@H](/C1=N\O)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169322039 GTJUESKPUVZGKA-GNGIZAOSSA-N 389.326 6.016 30 1 GKEF C/C(=N\N=C1/C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C)c1ccccc1 299847747 PTEMWXZBKWKZKV-LWNXLOHDSA-N 381.523 5.964 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(COc4ccccc4Cl)cc3)[nH]c2c1 587063559 OYOONQNXUPLQFZ-UHFFFAOYSA-N 394.261 5.987 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1 587904140 CJUGDCPQARWCEE-UHFFFAOYSA-N 399.918 5.508 30 1 GKEF C#C[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 621478134 CDKOSRIEWLBWQI-IUTACTBCSA-N 384.604 5.337 30 1 GKEF C=C1C[C@H]2C3=CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772648464 XILDOLJHPCAETF-XAHYKELJSA-N 375.487 5.832 30 1 GKEF N#Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1 28703844 CBLOBUUEPPNIMB-UHFFFAOYSA-N 385.452 5.061 30 1 GKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492188 AKYHDPWVBGDNHK-LIBJXAECSA-N 394.555 5.194 30 1 GKEF N#Cc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)C[C@H]2CCCO2)cc1 40934810 UBAGSUZMCMXWLJ-XMMPIXPASA-N 396.490 5.047 30 1 GKEF CCCCCCCCn1cc(CNC(C)=O)c2cc(-c3cccc(C)c3)ccc21 64540862 JMYKKPLWVIFPFM-UHFFFAOYSA-N 390.571 6.613 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2C)c1 72185445 ASBGGWIGVSIQHF-UHFFFAOYSA-N 389.499 5.342 30 1 GKEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 142289573 FKVIPDWEMASMFT-RSHRDAGFSA-N 377.503 5.602 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(C(=O)CCC(=O)O)cc1 169336609 SFCLHTWJRAMSNZ-UHFFFAOYSA-N 390.564 6.814 30 1 GKEF C=C[C@@]1(C)C[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1 238751646 NZIRCUCUDKIHHI-UCBWPVFZSA-N 388.592 5.824 30 1 GKEF C=C(C)COc1ccc([C@H]2c3cc(OC)ccc3CCN2C(C)C)cc1OC 962086576 CJYOLOPCYBWTRA-DEOSSOPVSA-N 381.516 5.015 30 1 GKEF CCCCCCCCn1cc(CN2CCCC(=O)CC2)c2ccc(OC)cc21 1857633795 BAIYQRZQRYVWDT-UHFFFAOYSA-N 384.564 5.565 30 1 GKEF CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1 40847896 QURQZQPYRJKKHS-DNRSQYFGSA-N 389.539 5.118 30 1 GKEF CCC1=C(OC)C(CC)(CC)C(=O)C(C(=O)/C=C/c2ccc(CC)cc2)=C1O 43562092 VJCHAXQXZVBFHJ-CCEZHUSRSA-N 382.500 5.343 30 1 GKEF CCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCC(=O)O 85908842 JIUVLHYELZYWJO-XMMPIXPASA-N 398.672 8.034 30 1 GKEF biogenic C=C[C@@H](C1=C(O)O[C@](CCC)(CCc2ccccc2)CC1=O)c1ccccc1 100785335 OLPXRLHNRXBKGE-PXDATVDWSA-N 376.496 5.887 30 1 GKEF CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 101553664 OCDDZAAQDUCYOD-JOCHJYFZSA-N 397.518 6.322 30 1 GKEF aggregator C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NC4CCCCC4)[C@@H]2CC[C@H]1C3 201167448 KODQAXXCDAORIC-DFWFRCERSA-N 383.620 6.404 30 1 GKEF N#Cc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587111837 RZDWNASFJAJUOS-UHFFFAOYSA-N 383.295 5.257 30 1 GKEF C=C(C)COc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587476434 CNTBEXLXJYQOFL-QFIPXVFZSA-N 396.483 5.405 30 1 GKEF CCCCCCCCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523358 HYJZKRWQRNFUDT-QFIPXVFZSA-N 384.604 7.600 30 1 GKEF CCCCOc1cc(C#Cc2cc(Cl)ccc2OC)cc(OC(F)(F)F)c1 587914769 NOARBJCXTLRRON-UHFFFAOYSA-N 398.808 5.826 30 1 GKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc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c1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1cccc(Cl)c1 13558021 XJTALNZSMSUPEU-IBGZPJMESA-N 399.855 5.057 30 1 GKEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)O)c1ccccc1 13780354 PDSHFGYPDFLPMG-UNOMPAQXSA-N 389.476 5.604 30 1 GKEF CCCCCCCCCCCCCCCCc1cccc([C@@H](O)[C@@H](N)CO)n1 36079863 XKNYHAVTIFPMNE-UPVQGACJSA-N 392.628 5.458 30 1 GKEF CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1 43598701 GEISIMATOLPHFV-UHFFFAOYSA-N 389.624 8.058 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C\CC(=O)OC 73077869 XFVGFGDOAUASPM-IKZVLANPSA-N 393.483 5.062 30 1 GKEF Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cc(Cl)sc3Cl)cc2c1 73224784 KDWKNAZRQGBWSP-HWKANZROSA-N 382.699 6.461 30 1 GKEF CCCC[C@H](CC)C[C@H](CCCCC(=O)NO)CC(=O)Nc1ccccc1 95558556 PHPVFHDMAAPRFZ-OALUTQOASA-N 376.541 5.304 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@H]4CC[C@H]([C@@H]3C(=O)CC)N4C)ccc12 100792284 HNDBRFIOUNWISY-GUQHISFFSA-N 377.528 5.427 30 1 GKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 104048185 CMNYEFLNHLYQBJ-DOMQTXCISA-N 393.405 5.323 30 1 GKEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(OCC=C)c1 587477066 DQFLFNPHORULGU-QHCPKHFHSA-N 394.467 5.181 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ccccc1C 587901588 JTBNLGRPZFUHIW-UHFFFAOYSA-N 375.855 5.309 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Nc2ccccc2C(=O)O)c1 587905344 RFXSMLMTXPPZMO-UHFFFAOYSA-N 377.827 5.190 30 1 GKEF CCCCCCCCCCc1ccsc1C#Cc1cc(Cl)ccc1OC 587918758 HTTASAZUZGLFDF-UHFFFAOYSA-N 389.004 7.493 30 1 GKEF Cc1ccc(-c2ncc(NC[C@@H]3CCCNC3)cc2-c2ccc(C#N)cc2)cc1 653686909 IWDLSIOISOWIID-HXUWFJFHSA-N 382.511 5.007 30 1 GKEF C=C(CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C)[C@@H](COC(C)=O)OC(C)=O 2356545891 RJMWYUFASKXSRF-CQOQZXRMSA-N 390.564 5.761 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 3928123 IITOPJKNNUQEEW-OUDRHHMFSA-N 385.636 6.364 30 1 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21 14717437 MVDHBKXZWUGLAH-KOSHJBKYSA-N 392.495 5.680 30 1 GKEF biogenic Cc1cc(C[C@H](C)C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 28102820 ZTLXQQJVQGGETN-HNNXBMFYSA-N 382.471 5.155 30 1 GKEF N#Cc1ccc2[nH]cc(C3=CCN([C@H]4Cc5cccc6cccc4c56)CC3)c2c1 40565338 WRIFEQYWHAWZRY-VWLOTQADSA-N 375.475 5.579 30 1 GKEF CCCCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 43640862 CWHWJCQAVNFKBP-UHFFFAOYSA-N 384.608 6.932 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)Cc2ccco2)cc1C 72186303 YINYGSNSWVQEQO-ATJXCDBQSA-N 397.500 5.073 30 1 GKEF Cc1c(Cl)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090726 WQFBRFDULZYXKZ-UHFFFAOYSA-N 384.629 5.449 30 1 GKEF CCCCCCCC1(CCCCCCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446052 SFENDHAQHLIUJB-OAQYLSRUSA-N 386.576 6.902 30 1 GKEF C=C(C)COc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC 587486038 XXBOTIFZZWYUJQ-NRFANRHFSA-N 382.456 5.015 30 1 GKEF CCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F 587625406 CAXIYCOSWYKLBN-UHFFFAOYSA-N 377.206 5.513 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N=[N+]=[N-])c2)N1 587743346 DIEFNDRCTONNBH-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Cl)c1Br 587900409 LTDVOZCHVHDJJR-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1ccccc1Br 587901384 AKZHBZOSSPDITK-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF CCCCCCCCCCCc1ccc(CCCCC(=O)C(F)(F)F)cc1 2356312518 DFYFDSAANJCDCM-UHFFFAOYSA-N 384.526 7.604 30 1 GKEF C=C(CO)[C@H]1CC=C(C)Cc2cc(co2)CCC=C(COC(=O)CCC)CC1 2356652918 UXAONLIRDJFJAK-QFIPXVFZSA-N 386.532 5.319 30 1 GKEF C#CC=CCCCCCCCCCCC[C@H](C)CCCCCC=C[C@H](O)C#C 2356798375 PFQBDFNRYUUEGP-RRPNLBNLSA-N 384.648 7.604 30 1 GKEF C=CC[C@H]1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493623 ATDPSUIIYYUMNQ-GOSISDBHSA-N 375.468 5.757 30 1 GKEF CCc1cc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1Cl 587052930 ULZOYSCRMPNHOA-UHFFFAOYSA-N 379.769 5.248 30 1 GKEF CCOC(=O)C(C)(C)Sc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587918993 DYFKPILTTZXHDX-UHFFFAOYSA-N 388.916 5.182 30 1 GKEF O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccccc1Br 1857598095 ZQCSFKCYMLAQAQ-PKNBQFBNSA-N 391.264 5.817 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1 2356720352 XXKXCRGLMFAXTK-UNMCSNQZSA-N 382.500 5.252 30 1 GKEF Cc1cc(/N=C(\Nc2nccs2)NC(C)(C)CC(C)(C)C)c2ccccc2n1 26167853 DXYRWTUQWAXYHJ-UHFFFAOYSA-N 395.576 5.904 30 1 GKEF CCCCCCCCCCCCCCCC/N=C(\S)c1cccnc1S 43241715 JRVJZGHJQRUXNS-UHFFFAOYSA-N 394.694 7.528 30 1 GKEF COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c2c1C=CC(C)(C)O2 84653992 GYBSARBQCGUWFY-UXBLZVDNSA-N 399.284 5.538 30 1 GKEF CCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)O 102182078 QCAVRTSKUQMCEY-FPLPWBNLSA-N 380.657 8.839 30 1 GKEF FC(F)(F)C1(C(F)(F)F)[C@H]2CC[C@@]3(CC(F)(F)C(F)(F)S3)[C@H]1C2 254093891 UHMGZMSZRULRFR-RRKCRQDMSA-N 376.259 5.631 30 1 GKEF C=CCc1cccc2nc([C@@H]3[C@H](/C=C(/Cl)c4ccc(Cl)cc4)C3(C)C)[nH]c12 587071696 MQSFCBKJQFBDPE-PFUYBADASA-N 397.349 6.964 30 1 GKEF C=C(C)[C@H]1CC[C@@H](C)c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587367738 UFJGZHJKPIHPQS-VQIMIIECSA-N 383.491 7.214 30 1 GKEF COc1ccc([C@@H](C#N)[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587507531 QZGGBHSSVYEFFJ-AUSIDOKSSA-N 395.886 5.259 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(OCc2ccccc2)c1 587904552 PRQMFGWJIAEQHG-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF COc1ccc(Cl)cc1C#Cc1csc2c(Br)csc12 587920539 JDPDMVOXLBCIII-UHFFFAOYSA-N 383.719 5.787 30 1 GKEF CCCCCC=CCC=CCCCCCCCC(=O)C[C@@]1(O)CC=CC(=O)C1 2356582756 WJPADRNSDTUHPK-VWLOTQADSA-N 388.592 6.409 30 1 GKEF CC(=CCCC1=CCOC1=O)CCC=C(C)CCC1=C(C)C(=O)CCC1(C)C 2356617748 PRRMUPFGQLWFJH-UHFFFAOYSA-N 384.560 6.408 30 1 GKEF C=C[C@]1(COC(=O)CC(=O)OC)CC[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 2356672356 GVXYDGQFIDSCSA-VSQYNUGQSA-N 388.548 5.228 30 1 GKEF C/C(=N\N=C(/S)N1CCC(c2ccccc2)CC1)c1nccc2ccccc12 27991314 BEWZXIZJKWJIQA-KOEQRZSOSA-N 388.540 5.124 30 1 GKEF CCCCCCCCCCCCCCCCN(C=O)c1ccc(C(=O)O)cc1 43598976 VVGHYNHSUMRDQS-UHFFFAOYSA-N 389.580 6.829 30 1 GKEF CCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 43606439 PDRKXTBGPRXZHI-CQOQZXRMSA-N 390.564 5.388 30 1 GKEF biogenic,in-vitro CCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1 43617301 PDRKXTBGPRXZHI-ZDXQCDESSA-N 390.564 5.388 30 1 GKEF biogenic,in-vitro [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1 64415688 KNKVOQPPBHPUAF-UHFFFAOYSA-N 394.390 5.773 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 72103074 MHGRGOPWFCORLD-APVLFMOLSA-N 394.302 5.498 30 1 GKEF CON=C1[C@@H](C)[C@H](c2ccc(C(C)C)cc2)N[C@H](c2ccc(C(C)C)cc2)[C@H]1C 73169575 VDCQCUCKEXEADJ-NAYIZHHVSA-N 392.587 6.594 30 1 GKEF CCC(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)/C=C(\C)C(=O)[C@H](C)C[C@@H](C)CC 137926644 SAGGQHAINZRITL-JJVKDFLLSA-N 388.592 6.287 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)c(Br)cc3F)nc2c1 587136180 DKYXYDBHTGNRQV-UHFFFAOYSA-N 385.023 5.310 30 1 GKEF CCCCCCCCCCCCCCCc1c(C)nc2cccc3c2c1CC3 587214654 VVHJKXNWKJAKTH-UHFFFAOYSA-N 379.632 8.276 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(SCc2ccc(N)cc2)cc1 587918873 BBXOLGVCLGPCCE-UHFFFAOYSA-N 379.912 5.623 30 1 GKEF COc1ccc(OC)c(-c2cc(-c3cc4ccccc4o3)nc(OC)c2C#N)c1 653725346 GFSULDPDUZJBGB-UHFFFAOYSA-N 386.407 5.059 30 1 GKEF CCCCCCC[C@H](C[C@@H]1NCC(C)(C)c2ccc3c(c21)OCO3)SC 963390847 NNUJNYVZBKEOHY-AEFFLSMTSA-N 377.594 5.819 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC[C@H]1OC(=O)C=C1CO 2356541200 QQKDQHJTKIBERS-MXUDVLDRSA-N 386.576 5.746 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356580006 JSCPZXGREHLRCU-NMMXZEAMSA-N 396.659 7.331 30 1 GKEF O/C(=N\c1ccc(C(F)(F)F)cc1)c1cc2cc3ccc(Cl)cc3nc2o1 4908590 ANISHEXJMNZBTQ-UHFFFAOYSA-N 390.748 6.290 30 1 GKEF CC(C)=CCc1cc(C(=O)/C=C/c2ccccc2)c(O)c(CC=C(C)C)c1O 13485396 ITNWMWFHXYZVLD-NTCAYCPXSA-N 376.496 6.011 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C 14253183 KRXHUKOIHOKPGS-OAQYLSRUSA-N 383.617 6.473 30 1 GKEF CCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 14946836 LRKBTRNJFNIXMH-YSOVCADESA-N 382.588 6.450 30 1 GKEF Cc1cc(N/C(=N/[C@@H]2CCC[C@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 26157002 VOMKUDXPYCVXAU-YXJHDRRASA-N 393.560 5.704 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C(Sc2ccccc2C)=C(O)O1 28473105 QIXPRJUIHBVISI-HSZRJFAPSA-N 382.525 5.975 30 1 GKEF C[C@H]1C[C@@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1 68244210 WWFGJJXAAWQFJQ-CALCHBBNSA-N 395.510 5.128 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)C[C@H](O)COC(C)=O 85583402 ZLVJJMWEIHRVLD-QHCPKHFHSA-N 384.601 6.131 30 1 GKEF endogenous,in-man CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 103993436 MZRDGIZFSOSOFS-QWODIWHTSA-N 383.488 5.180 30 1 GKEF CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 104071167 PEDVHOKXNPDMGE-VZFXBBDVSA-N 382.504 5.259 30 1 GKEF C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 254100340 BGAQWBJJHICOJW-SSVHHLKVSA-N 384.523 5.917 30 1 GKEF C=CCc1cccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c12 586968054 KJFWAHYNFLVAEZ-UHFFFAOYSA-N 395.919 5.126 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4cc([N+](=O)[O-])ccc4c3C#N)c2C)cc1 587647773 OXYJNGXEHXGALQ-UHFFFAOYSA-N 384.439 5.585 30 1 GKEF CCCCCSC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O 1857540654 ICNOWPLHIDQDJI-UHYIISDYSA-N 388.617 6.339 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2)c(OC)cc1O 1857583560 WXYSPYRDYZYUJJ-FMIVXFBMSA-N 378.468 5.370 30 1 GKEF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C 2356376357 QWEIPUWVMOGBBC-HJMXPEGUSA-N 384.560 5.500 30 1 GKEF CCCCCCCC[C@@H](CCC(C)C)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356382318 WBVOPPNHGZQOGS-VXKWHMMOSA-N 390.612 7.019 30 1 GKEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C4C(=O)C=C[C@H]4[C@@]3(C)[C@@H](O)C[C@H]21 2356584975 YYYDEEUGLXOKML-NHVISKBKSA-N 382.588 5.708 30 1 GKEF O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CC/C1=C\c1ccc(Cl)c(Cl)c1 40975646 BIKUSTGKNFXHMJ-FNCQTZNRSA-N 398.116 7.130 30 1 GKEF CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)C(C)(C)C 84601959 UAOVJHCCALTSRX-BONDDZEJSA-N 385.658 6.068 30 1 GKEF COC1=C(C)C(=O)[C@@]2(C(=O)C1(C)C)[C@@H](C(C)C)CC[C@@]21CC[C@@H]2C[C@H]1C2(C)C 238776337 XUCKLDLLJBYLGT-JFKCMUDQSA-N 386.576 5.580 30 1 GKEF C=C(C)COc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587791232 JPEHEDULKVAKKI-RNODOKPDSA-N 390.296 5.167 30 1 GKEF CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(C)c1O 1857575724 UALYYJKVMMHOCW-UHFFFAOYSA-N 389.628 6.725 30 1 GKEF C=C1CC[C@](C)([C@H](C)CC(C)=O)[C@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356429246 PFCNVQZQCYFITI-KGTHPIKPSA-N 396.615 6.840 30 1 GKEF CC(=O)C[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 13490423 GKQWMOXIBZCMDJ-OZXSRCGOSA-N 384.560 5.319 30 1 GKEF Cc1ccc(C)c(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1C 68573525 GIHWMQBNCOFYDU-UHFFFAOYSA-N 397.237 5.126 30 1 GKEF biogenic CC(C)=CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 85967903 UZURPRBJKYMPJJ-RPBOFIJWSA-N 396.527 5.536 30 1 GKEF biogenic,in-vitro CCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163452229 FXQXWIYIOMSNRP-DDUYGNKYSA-N 399.575 5.442 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(C)(C)O 169344117 DEBFVLKHIKOBPN-CMOHYRQESA-N 386.620 6.344 30 1 GKEF FC(F)(F)c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911457 YUPPJYARWXUEDH-LJQANCHMSA-N 394.437 5.231 30 1 GKEF C#CC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 621478233 JAXBSBHMOSAMDR-NHJOZKNXSA-N 382.588 5.545 30 1 GKEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4C(C)=CC[C@H]23)O1 2356419772 CRAATVVZNRIIPX-CXRLYFCOSA-N 384.560 5.007 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)OC)COC(C)=O 2356452108 FALZOOWSJAQSFX-TXTKFYIRSA-N 376.537 5.228 30 1 GKEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C(C)C)=C[C@H]2C(C)=CC[C@@H]12 2356806530 VUNYMSGIHBIZHU-TWDDROGUSA-N 386.532 5.311 30 1 GKEF O=C(O)/C=N/O[C@@H](c1ccc(-c2ccc3ccccc3n2)cc1)C1CCCCC1 13557874 XVMNJMATCPGKNK-RBWLTTHTSA-N 388.467 5.610 30 1 GKEF C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCC)OC)C(=O)O1 85883624 KQAGPGQSRKEAQJ-XMMPIXPASA-N 392.624 7.650 30 1 GKEF biogenic CCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12 95596323 VNQPWAKHRCXOLL-UHFFFAOYSA-N 399.667 6.604 30 1 GKEF Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3cccc(F)c3)c2cc1C 103280270 ZNXQKKBVFHNEGS-FOKLQQMPSA-N 392.390 5.092 30 1 GKEF C[C@@H]([C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C)N(C)C 257418809 FRAONLMZVLFNPF-GAUFZFMESA-N 385.636 5.967 30 1 GKEF CCN(CC)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299827839 PVEJQZQWFCSZEK-XMHGGMMESA-N 379.544 5.864 30 1 GKEF CCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O 299856952 DIEYAJIBYVEFSJ-UHFFFAOYSA-N 392.580 6.440 30 1 GKEF N#Cc1ccccc1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505361 LYCHHZBYIJPPEJ-AREMUKBSSA-N 379.459 5.346 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(C(=O)O)c1 587902213 OBFCCEYCMFPQIJ-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF Cc1ccc(C(=O)/C=C/c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 587964743 BXECYNLJFSZFKS-OUKQBFOZSA-N 395.487 6.044 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC=CC1=CC(=O)O[C@H]1O 2356615629 JFXRRRSBGSPRCO-GDOZYCRQSA-N 384.560 5.870 30 1 GKEF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@H]3C(C(=O)O)=CC[C@@H]12 2356656362 SQPAMJOSHZSSOT-ZZXOISJYSA-N 382.544 5.744 30 1 GKEF O=C(O)c1cc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)ccc1Cl 33959986 YUEYQNVPRUJWIL-QAKHZNQRSA-N 392.842 5.378 30 3 GKEF CC(C)CCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO 14592754 ZNJDMICQSJOUOY-NXZUSCIESA-N 386.620 6.186 30 1 GKEF COc1cc2c(cc1C(=O)/C=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C 27902389 FZHUFOIADDWOJQ-DHZHZOJOSA-N 392.495 5.639 30 1 GKEF CCOc1nc2c(c(-c3ccc(OC)cc3)c1C#N)CCSc1ccccc1-2 28648157 KBFYSOIBXXITNJ-UHFFFAOYSA-N 388.492 5.343 30 1 GKEF CCOC(=O)[C@H](C#N)[C@@H](c1ccc2ccccc2c1)c1cccc2ccccc12 28865626 KIQFYXQRTULPSW-RPBOFIJWSA-N 379.459 5.828 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc12 35942819 IRNPEZOYEXGJGN-QOCHGBHMSA-N 384.570 5.758 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccccc32)cc1 43511490 OGSXDCOUOBJYCD-UHFFFAOYSA-N 377.528 6.192 30 1 GKEF CCCCCCCCCCCCCCCCCC/C=C/CCCCCC(=O)O 64691690 INTMXOMSWZOUOA-FMQUCBEESA-N 394.684 9.229 30 1 GKEF C=C(C)C(=O)CCc1c(C)ccc2c1C(=O)C(OCC=C(C)C)=C(C(C)C)C2=O 85845515 IHDMIVRLICRORI-UHFFFAOYSA-N 394.511 5.345 30 1 GKEF biogenic CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 142253382 ZBKBBTMXDZBDAY-JMTTVTNBSA-N 397.603 6.046 30 1 GKEF CCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1 169336652 KHBDMZCIBKIARM-UHFFFAOYSA-N 390.608 7.723 30 1 GKEF CCCCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCCCCC 473123256 URZOSBUTZDESOX-PHEQNACWSA-N 382.552 5.536 30 1 GKEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccccc2)n1 587516444 SUARNUOTNJCROV-QHCPKHFHSA-N 397.478 5.049 30 1 GKEF C=CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587525112 PZTWJRYDIIQNRP-DEOSSOPVSA-N 384.475 5.990 30 1 GKEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)C(=O)C=CC3)n1 653668914 FTWNNSJAKPNHEH-JOCHJYFZSA-N 381.479 5.237 30 1 GKEF N#Cc1ccc([C@]2(c3ccccc3)NCCc3c(Cl)cc(Cl)cc32)cc1 963101470 BGCFMIYWVFXMOT-QFIPXVFZSA-N 379.290 5.303 30 1 GKEF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@]12OC(O)=C(C)C2=O)CCCc1ccoc1 2356307998 JDFBYLNNSHFGOV-UYQKPMCXSA-N 396.527 5.915 30 1 GKEF CCCCCCCC[C@H](CCC(C)C)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356382319 WBVOPPNHGZQOGS-YADHBBJMSA-N 390.612 7.019 30 1 GKEF C=C(CCCC(C)=CC=C[C@]1(C)CCCc2ccoc21)C[C@H]1OC(=O)C(C)=C1O 2356466978 ZHHNVJQWMQXRSX-PXDATVDWSA-N 396.527 6.250 30 1 GKEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356522539 KMEQUVNVNHTHSM-YXPKMTABSA-N 376.537 5.228 30 1 GKEF C=CCn1c2ccccc2c2c3c(c4cc5ccccc5cc4c21)C(=O)N(C)C3=O 28478108 CKKOIRGGQUBZRI-UHFFFAOYSA-N 390.442 5.513 30 1 GKEF CCCCCCCCCCCCCCCCSC(=S)n1ccnc1C 103287147 GJCOEXFFRHTRBH-UHFFFAOYSA-N 382.683 7.539 30 1 GKEF CCCCCCCCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2 169325687 OICCVOIKNNJXPM-UHFFFAOYSA-N 392.587 6.985 30 1 GKEF Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333380 GFQVIKZWRQSFLL-LADGPHEKSA-N 387.410 5.008 30 1 GKEF CCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404065 UISYRDLJOKOJGJ-SANMLTNESA-N 393.571 6.969 30 1 GKEF O=C1C[C@](C#Cc2ccccc2)(c2ccccc2)Oc2c1ccc1c2CCCC1 587525131 PVWFDOZHHDOEQH-HHHXNRCGSA-N 378.471 5.478 30 1 GKEF CCCCCCC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817460 CEILJWMXSHOZHV-JZOCQSKWSA-N 394.372 6.636 30 1 GKEF COc1cc(O)cc(-c2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)c1 587930681 FPPAOQHNOBAZEO-UHFFFAOYSA-N 375.815 5.136 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C1)[C@H](C[C@H](O)C1=CC(=O)OC1)C[C@@H]1C(C)(C)CCC[C@]12C 2356307468 YEPDZWFRGFFSFL-ZVCMQJFSSA-N 386.576 5.436 30 1 GKEF O=C1C=C(Oc2ccc(F)cc2Br)C(=O)c2cc3ccccc3cc21 29041068 HKAJCXYLYWWFDI-UHFFFAOYSA-N 397.199 5.083 30 1 GKEF COc1ccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc2c1 45366325 CWWTZVVVIFSITH-UHFFFAOYSA-N 397.478 5.126 30 1 GKEF C=CC[N+](C)(C)CCCN(C)C(=O)CCCCCCCCCCCCCCC 96906282 PAHGCZLYLMIQHX-UHFFFAOYSA-N 395.696 6.579 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12 103916616 SZSFHQLWFFJARE-HSBRJCCXSA-N 389.495 5.847 30 1 GKEF C[C@@]12CCC[C@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169336287 NRZOLJOHWDCBKY-GNGIZAOSSA-N 389.326 6.016 30 1 GKEF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cccc(C(F)(F)F)c2[nH]1 587120665 SADSRASQQUTIKG-UHFFFAOYSA-N 388.193 5.009 30 1 GKEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)CC(=O)c2ccc3c(c2O1)CCCC3 587502995 VVILBOBYEUGIPI-HSZRJFAPSA-N 390.870 5.474 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3cccc(I)c3)[nH]c12 587624391 JATVKSPPNJJGCV-UHFFFAOYSA-N 392.627 5.273 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4cc(Cl)c(F)cc4c3C#N)c2C)cc1 587631445 MODPENJQBOZMRU-UHFFFAOYSA-N 391.877 6.469 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@H](CC[C@@H](O)C(=C)CCC=C(C)CCC=C(C)C)CO1 2356505349 BEXXZLMMUYOWJQ-ZRBLBEILSA-N 390.564 5.593 30 1 GKEF C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356507411 VFOMURHNTSIHPS-GERBCZOESA-N 380.484 5.150 30 1 GKEF O=C1C[C@](CC2CCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1 6580308 GRPNJMFLHBJZGZ-XMMPIXPASA-N 394.536 6.112 30 1 GKEF C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1 14638121 AUUIZUXRGRVPCU-GXTWGEPZSA-N 380.440 5.159 30 1 GKEF biogenic,in-vitro C=CCO[C@@H](CCC)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968750 RIIJLXFIVQWZNO-DEOSSOPVSA-N 377.528 6.321 30 1 GKEF Cc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 64485755 YQQZBMHDPKUFHP-KGENOOAVSA-N 399.342 7.318 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)C[C@]1(O)CC=CC(=O)C1 85892122 CYVHMRAXILWYGB-HAAQQRBASA-N 390.608 6.633 30 1 GKEF O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O 95594626 XLDWFNORYRAUDE-UHFFFAOYSA-N 390.341 5.182 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccccc1C(F)(F)F 103993407 JYOGQJSEVZHVQF-GOSISDBHSA-N 391.389 5.243 30 1 GKEF CCCC[C@H]1C(=O)C(C)=C(C)[C@@]1(O)CCCCCCCCCCC(=O)OC 238778653 PLUNKSNKFNTCSV-REWPJTCUSA-N 380.569 5.517 30 1 GKEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)O[C@@H]1C=CC(C)(C)CC1=C2 238782608 QTWZOWNZCNFVCL-SQUSKLHYSA-N 388.463 5.427 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)CC2=O 587470684 WFSFIRQYWXZVAQ-XMMPIXPASA-N 383.447 5.590 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(=O)OC(C)(C)C)c2c1 587907940 XOGNXVQOLTYUKD-UHFFFAOYSA-N 381.859 5.185 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356411387 NVIPKLFDPZDMAG-IGWIYXKISA-N 396.615 6.552 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@H]2C1 2356593416 JOOKCBDAPGWADA-ZYKOEDHHSA-N 380.484 5.027 30 1 GKEF COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@@H](OC)CCC3)cc1 95568948 OZKFDXMTANSFQH-FQEVSTJZSA-N 380.484 5.026 30 3 GKEF C(=N/c1nc2cc3sc(/N=C/c4ccccc4)nc3cc2s1)\c1ccccc1 1657696 ILIZUSQBZQKXDN-RNIAWFEPSA-N 398.516 6.407 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]12 7997573 QYSXJUFSXHHAJI-LZQPFIGSSA-N 384.648 7.619 30 1 GKEF CCCC[C@H]1Cc2cc(OC)ccc2-c2c(C#N)c3cc(OC)c(OC)cc3n21 13606384 HBWZGPFPODIPLV-INIZCTEOSA-N 390.483 5.493 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 13736408 GOFPYVGJAASCMJ-YSOVCADESA-N 376.540 5.556 30 1 GKEF N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4Cl)cc3NC(=O)C2)c1 101155437 LLHOABUETMECRR-UHFFFAOYSA-N 395.849 5.074 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@@H]2[C@H](c2ccccc2)N[C@H]3c2ccccc2)cc1 195390713 HLFBNIXRCOXEDP-QYOOZWMWSA-N 396.534 6.061 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 255219870 INDVLXYUCBVVKW-GGIZXWERSA-N 398.675 7.555 30 1 GKEF CCCCCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445445 JYRGGGARUHOROE-PXDATVDWSA-N 378.512 6.089 30 1 GKEF Cc1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@H](C)C#N)c1 587622168 CBMISUOODWPGBP-LLVKDONJSA-N 379.261 5.409 30 1 GKEF Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888167 IYVYREMJMMCXQN-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)c1ccccc1 587902334 RESAGACLKKELTC-UHFFFAOYSA-N 375.855 5.021 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2cccc(F)c2)c(C=O)c1 587916321 HKBDSYGRVDDQKO-UHFFFAOYSA-N 394.829 5.279 30 1 GKEF CCCCCCCCC[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185025 DNHQWOSBOTXYPJ-RRPNLBNLSA-N 388.599 7.165 30 1 GKEF CCCCCCCc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 1857629870 DUEBPYSTVXNTIR-UHFFFAOYSA-N 381.545 5.807 30 1 GKEF CC1(C)Oc2cc(O)c(C(=O)C=Cc3ccccc3)c3c2[C@@H]2C[C@@](C)(CC[C@@H]21)O3 2356661295 WNLBTQUQQKWXAK-LEHBWIKQSA-N 390.479 5.494 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC#CC(C)(C)O 3796737 WQUNXKWNJSOSOQ-DTOXIADCSA-N 396.615 5.957 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(CO)=C/C[C@@H]23)O1 33955545 PWHAYWTWJLFKJT-LVQDIRLOSA-N 384.560 5.007 30 1 GKEF CCCCCCCCCCC/C=C\CCCC/C=C\C=C/C(O)=N/CC(C)C 85649606 KDMZDJSBTQFEKT-RUAVVDHUSA-N 389.668 8.749 30 1 GKEF endogenous,in-man CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2ccccc2)=C(O)O1 100785479 NPJSKDXNSZCWBY-BWKNWUBXSA-N 378.512 6.111 30 1 GKEF N#CC[C@]1(c2cc(Cl)cc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587500744 OAQVFVWOVVADON-OAQYLSRUSA-N 386.278 5.647 30 1 GKEF CCCCCCCN1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 1857549479 OFAPAEHNXLRTTB-VUUXHMSQSA-N 387.523 5.023 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@H]1CC(=O)C(C)=C[C@H]1O 2356627913 ZYXVLDARKUDRLP-AHKZPQOWSA-N 398.631 7.418 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 14449646 PJXNPYBRJFKRPB-DRMXPCRNSA-N 380.484 5.150 30 1 GKEF biogenic Cc1c(Nc2c(C#N)cncc2-c2ccc(CN(C)C)cc2)ccc2[nH]ccc12 45323181 DEAHYBLYNUJAIJ-UHFFFAOYSA-N 381.483 5.215 30 1 GKEF Clc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 73224956 ZHCFTPARYXMAME-XKZIYDEJSA-N 379.872 6.188 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C/c3ccccc3)[C@@H]2C1 85849594 JOOKCBDAPGWADA-WYYHKJKKSA-N 380.484 5.027 30 1 GKEF C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587482290 NNJWKNLDBISHBD-NRFANRHFSA-N 382.456 5.015 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c([C@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c2c1 587642074 JEEMQQYFLKIZMD-WBVHZDCISA-N 381.520 5.668 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2(CCC1CCCC1)[C@H](N)C=O 2356360381 FBMLSTIGUMNEJF-HYFKJDSOSA-N 383.620 5.898 30 1 GKEF CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@H]2c2ccc(F)cc2)S1 1648874 UFIZMYKTTQBBRM-OAQYLSRUSA-N 390.483 5.463 30 1 GKEF FC(F)(F)c1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 5524804 HLGOLAZCRTXBFO-PGGKNCGUSA-N 376.407 5.035 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC1CCCCC1 11687643 QLJSQRVXMOGBQC-XOZDTIMBSA-N 397.603 5.441 30 1 GKEF CCOC(=O)[C@H](C#N)[C@H](c1ccc2ccccc2c1)c1cccc2ccccc12 28865631 KIQFYXQRTULPSW-JWQCQUIFSA-N 379.459 5.828 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2F)C(C)(C)CC[C@H]1O 40379590 LZXAWYNCSZSNPO-QYXXWTPRSA-N 382.397 5.480 30 1 GKEF CCCCCCCCCCCCCC[C@@H](CO)NCCCCCCCCCC 43552561 JTKSGKBGLRNWKD-SANMLTNESA-N 397.732 8.169 30 1 GKEF CCCCCCCCCCCc1nc(CNc2ccc(C(=O)OCC)cc2)c[nH]1 43599464 ZCGBBBFNWRKYPL-UHFFFAOYSA-N 399.579 6.272 30 1 GKEF FC(F)(F)c1ccc([C@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1 66114007 RIISFISZNKVXOC-GBOANMKXSA-N 382.813 5.009 30 1 GKEF FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Cl)cc1 71333201 UKJGOHYDAFGFAK-OYKKKHCWSA-N 385.176 5.183 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(C#CCCN3C(=O)C=CC3=O)=CCC[C@@]21C 72178250 RHUIGQQQOFVGIE-JGOFVUBGSA-N 395.587 5.520 30 1 GKEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](CC(=O)OC)C(=O)O 85831797 MBCOREYAADFJIA-ROUUACIJSA-N 386.529 5.042 30 1 GKEF biogenic CCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 136772320 NSLXOXFTFWLFLY-HHHXNRCGSA-N 380.745 10.635 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(Cl)cc2)cn2ccnc12 219795421 LZWWSLWKIYMPAZ-UHFFFAOYSA-N 389.846 5.407 30 1 GKEF C=CCc1cccc2nc(-c3cc(Br)ccc3OCCC(C)C)[nH]c12 586982109 PXJYIXICXOLMLZ-UHFFFAOYSA-N 399.332 6.146 30 1 GKEF Fc1ccc2c(c1)C[C@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)O2 587173397 CLQUVLKZWQFOHB-CYBMUJFWSA-N 390.258 5.416 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2ccn(C(=O)OC(C)(C)C)c12 587911851 UVEUHWOPCANIPH-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF CCCCCCCCCCCC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 1772570846 LOKPDNFZCCLACZ-UHFFFAOYSA-N 385.504 5.969 30 1 GKEF O=C(O)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 1857589915 LIWUYHRDUAGPSP-QFIPXVFZSA-N 385.444 5.251 30 1 GKEF CCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 49695420 ATBYXWBMFFPGLT-UHFFFAOYSA-N 386.488 5.198 30 1 GKEF CCCCCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1 49766321 LACDBVIAHDBHQZ-UHFFFAOYSA-N 376.541 6.931 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(Cl)C(=O)C=C(OC)C1=O 73369301 MHDMYMGQUJRUSW-YVUMSICPSA-N 376.924 5.350 30 1 GKEF CCCCCCCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C 84670491 WFIPBCJIQLMOND-UHFFFAOYSA-N 388.640 7.112 30 1 GKEF CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 96930236 DFTPGGACDCDQFL-UHFFFAOYSA-N 395.482 5.169 30 1 GKEF CCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCC 201135072 KBDLPCRPXREHSX-CCVDTEMHSA-N 376.713 10.331 30 1 GKEF N#C[C@@H](c1cccc(C(F)(F)F)c1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504876 GUVSILGKDHXZCT-AZUAARDMSA-N 385.385 5.225 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccc3)c(C(F)(F)F)[nH]c2c1 587625520 DFRAUAOTWODPTF-UHFFFAOYSA-N 397.240 6.891 30 1 GKEF COc1nc(-c2cc3ccccc3o2)cc(-c2cn(C)c3ccccc23)c1C#N 653704571 BKIZYQJSXGKSKR-UHFFFAOYSA-N 379.419 5.534 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(-c2ccccc2)on1 963189721 MBIJDDAHBVOXGO-AHWVRZQESA-N 391.474 5.554 30 1 GKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CCC2=CC(=O)C=C[C@]21C)C(C)C 2356440465 CSRCULPUKGHSCS-PNRYQSFCSA-N 396.659 7.619 30 1 GKEF Sc1nnc(-c2ccccc2)n1/N=C\c1ccc(-c2ccc(Cl)cc2)o1 5807976 KMHBRMILGHYRBX-MTJSOVHGSA-N 380.860 5.029 30 1 GKEF CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCCCC#N 28222896 JTBCPLIQMCUYRR-UHFFFAOYSA-N 378.255 5.458 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C 169298983 MECHNRXZTMCUDQ-VJQJUOAPSA-N 396.659 7.641 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)nc2ccnn12 169308310 JLTOSZWUKFGEJV-UHFFFAOYSA-N 389.846 5.407 30 1 GKEF C=C1CC[C@@H]2[C@@](C)(COC(C)=O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)OC 238733479 KMEQUVNVNHTHSM-LKGDQWORSA-N 376.537 5.228 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255261251 QNTASHOAVRSLMD-BVVKTQNISA-N 399.663 7.858 30 1 GKEF Cc1cc(Cl)ccc1C#Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587066584 DZRDXRQMPCMOGH-UHFFFAOYSA-N 385.172 5.477 30 1 GKEF C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613284 NVGHBZSBNOEJEZ-ISPUEKSMSA-N 398.524 5.237 30 1 GKEF COc1ccc(Nc2ncccc2/N=C/c2nc3ccc(OC)cc3s2)cc1 1772623999 KPYRCUQKAOYLLV-YDZHTSKRSA-N 390.468 5.203 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@H]4CC5(CCCC5)C[C@]4(C)N3)=CC(C)=C2C1 2356403354 GUXYBAYFQXLQPS-YJOFGYCASA-N 393.659 7.497 30 1 GKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 2356436548 PZXGSPGNWIJSIR-JPYJTQIMSA-N 394.467 5.112 30 1 GKEF C=C[C@@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2oc3cccc(C)c3c(=O)c21 2356497755 XXTWDEZYEZHDNG-CLOONOSVSA-N 378.512 6.389 30 1 GKEF C=C(c1cc([C@@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(O)cc1O)C(C)C 14586778 CDOFYIVCXIRJPY-SFHVURJKSA-N 394.511 5.700 30 1 GKEF biogenic CCCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCCC=C12 14946952 UYZADDOVTMAOQB-JZNWIUSMSA-N 386.664 7.677 30 1 GKEF CS/C(=C/C(=O)/C=C/C1=C(C)CCCC1(C)C)Nc1ccc(Cl)cc1 28707640 QRRPCINNONHENV-IZOCETQSSA-N 375.965 6.608 30 1 GKEF C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC(C)(C)C1 72181824 LISPIPOFLNQHPX-ZIAGYGMSSA-N 389.446 5.092 30 1 GKEF C#CN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C 96142452 RLECOVQTJXSTIO-ZWKOTPCHSA-N 381.560 5.933 30 1 GKEF COc1ccccc1/C=C/C(=O)c1ccc(C(=O)/C=C/c2ccccc2OC)cc1 103168289 XGFCJKFJUFPWJU-YTEMWHBBSA-N 398.458 5.496 30 1 GKEF CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 217596894 ZMBCCWVVEFXSGJ-SFHVURJKSA-N 394.298 5.295 30 1 GKEF CCCCCCCCCCCCC[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587402652 FWBIDTPNMMPJKB-VWLOTQADSA-N 387.608 7.392 30 1 GKEF CCOc1c(Br)cc(F)cc1C#Cc1cc(Cl)ccc1OC 587916423 KBOMJZRFAJYZDO-UHFFFAOYSA-N 383.644 5.049 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2ncn(Cc3ccccc3)c2cc1F 587917546 LHNSEEWSTGFTIC-UHFFFAOYSA-N 390.845 5.286 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc(NC2CC2)c1 653687074 IRJGUOKGLCBYHY-UHFFFAOYSA-N 395.466 5.552 30 1 GKEF C=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 34172742 JFAPEZBOYBDCPU-SGNDLWITSA-N 390.608 6.340 30 1 GKEF biogenic Nc1nc(-c2cccc3ccccc23)cn1/N=C/c1cc2ccccc2nc1Cl 299819860 BOGPBERJXCYAOH-LGJNPRDNSA-N 397.869 5.369 30 1 GKEF N#CC[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506373 XOHGVAVJGAZKNA-OAQYLSRUSA-N 396.284 5.102 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)c(Cl)c1 587854236 CSGDSSTWKJUULZ-UHFFFAOYSA-N 392.673 5.770 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccccc2)cc1C 587900125 IFDUWFBGCPIYEQ-UHFFFAOYSA-N 375.855 5.309 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)cc1 587906702 OWENXESGMBMWCG-UHFFFAOYSA-N 391.854 5.497 30 1 GKEF COc1cc(/C=C2\CC/C(=C\c3ccc(Br)cc3)C2=O)cc(OC)c1 1772616332 POPRZOHDLUDNFR-CZCYGEDCSA-N 399.284 5.296 30 1 GKEF COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CC=C(C)C 1857549785 IPYCPCJUJUOMSX-XYOKQWHBSA-N 386.875 5.468 30 1 GKEF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356538685 NADSFPYUTGUROD-QAKPMDPSSA-N 382.632 7.373 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356687444 QDIMJFMCSOENRG-FQIKLQBFSA-N 398.631 6.344 30 1 GKEF C/C=C/[C@@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C 5833531 FSDJJEDUCMSVDH-NJOGPANGSA-N 396.427 5.284 30 1 GKEF C=CC[C@@H]1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493622 ATDPSUIIYYUMNQ-SFHVURJKSA-N 375.468 5.757 30 1 GKEF CCCCC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 100894786 UNXRVLJLRHMNLR-HSZRJFAPSA-N 382.525 6.112 30 1 GKEF CCCCCCCCSC[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101616700 UWCTZFQYUZBQHO-WZOXOMDBSA-N 382.610 6.075 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(C(C)C)c1 587900391 OTYCHLHVYBLTHC-UHFFFAOYSA-N 398.127 6.288 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1Nc1ccc(F)cc1F 587916955 ZRDFECAKHFCRCE-UHFFFAOYSA-N 384.813 5.352 30 1 GKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccc(C#N)cc1)c1ccc(C)nc1 963228183 KXWULBINHKKQBN-FQRUVTKNSA-N 381.523 5.210 30 1 GKEF CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C(=O)O)=CC[C@@H]12 1857605790 SQPAMJOSHZSSOT-ZZRNLAEJSA-N 382.544 5.744 30 1 GKEF O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1)c1ccco1 1857619730 ANJKYOJKRLHGAM-ZHACJKMWSA-N 398.849 6.526 30 1 GKEF O=C(/C=C\Nc1cnc2ccccc2c1)c1c(-c2ccccc2)nc2ccccn12 1857773251 WQVOIVCOFQRLLT-YPKPFQOOSA-N 390.446 5.358 30 1 GKEF C=CC(C)(C)[C@@]12CCN(C)[C@H]1N(CC=C(C)C)c1cc(Br)ccc12 15217238 AJYIZQUARKFPEC-PZJWPPBQSA-N 389.381 5.347 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCC(=O)c1nc2ncccc2o1 72106817 UNZNYQHXZXEVJK-UHFFFAOYSA-N 386.580 7.667 30 1 GKEF CCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC 85892312 KDRQUXQQNFOTAO-TYMMGGBDSA-N 383.617 5.272 30 1 GKEF biogenic,in-vitro COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=N\c2ccccc2)cc1 96907242 JWOKHFQBZIOKKY-MYYYXRDXSA-N 387.870 5.952 30 1 GKEF CCCCCCCCc1ccc(C[n+]2ccc(N3CCC(C)CC3)cc2)cc1 103275277 PAHFBKPBUKZFGN-UHFFFAOYSA-N 379.612 6.162 30 1 GKEF CCCCCC/C=C\CCCCCCCCCCCCCCCCCCC 169622560 DMNHSFVSMNJNLJ-SQFISAMPSA-N 378.729 10.555 30 1 GKEF CCCCCCCCCCCC[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962676319 YUPKVXNSEQBRGV-MHZLTWQESA-N 377.616 7.851 30 1 GKEF Cc1ccc([C@@]2(C(C)(C)C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963205011 MZVUJWAZRNHDGN-IAPPQJPRSA-N 394.562 6.408 30 1 GKEF CCCCCCC=CCCC=CCCCCCCCCCCCCCC(=O)O 2356614360 QYZPDRNQEOGKPL-UHFFFAOYSA-N 392.668 9.005 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@@H]1CC(=O)C(C)=C[C@@H]1O 2356627915 ZYXVLDARKUDRLP-VPUSJEBWSA-N 398.631 7.418 30 1 GKEF C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1 96272460 OVRYUDOMQFGLII-OAQYLSRUSA-N 394.584 5.235 30 1 GKEF O=C1O/C(=C\c2cccc3ccccc23)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1 169701145 WFCYJZVSLSQHCL-OVCORXIESA-N 382.337 5.109 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1[N@]2CCCCCC 1857578480 RAKZQITYBLWIDL-XNDLOLTCSA-N 375.685 8.431 30 1 GKEF C=C1C=C2[C@]3(CC[C@@H]4CC=C[C@]5([C@@H]1C5(C)C)[C@]24C)CCC1(CCCC1)[C@H]3CO 2356359430 KPDJTJLXFILHAA-DHSCCMJFSA-N 378.600 6.450 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC[C@H](C)[C@@H]1CC3)C(C)C 2356411876 AFAORUFDEOMGAB-OQVPCCRTSA-N 396.703 8.974 30 1 GKEF C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C1CCCC1 2356414067 OIJRMNDNVCDKSS-NFIQMXJASA-N 382.632 7.447 30 1 GKEF C=C1CCC[C@]1(C)[C@@]1(C)CC=C(C)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356606104 CQYQYLTUEUYDPJ-XWGVYQGASA-N 382.500 5.516 30 1 GKEF CC(C)=CCC[C@]1(C)CCc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)C1 2356620074 DMQHGIUYZKPRCK-AREMUKBSSA-N 390.523 6.235 30 1 GKEF COc1cc2ncc(C#N)c(Oc3ccc(Cl)cc3Cl)c2cc1OC 13862184 DPEMHZKDNRYWOJ-UHFFFAOYSA-N 375.211 5.223 30 1 GKEF CC[C@H](C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl 28701965 MZWNWTVGHFVCBO-IGWPVBGESA-N 391.298 5.087 30 1 GKEF COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 38477909 YOSXFHPLAAXVLN-MDZDMXLPSA-N 394.448 5.027 30 1 GKEF CCCCCCCCN(CCCCCCCC)C(=O)CCc1ccc(F)cc1 49808343 IUMQKZJQWJNTGE-UHFFFAOYSA-N 391.615 7.308 30 1 GKEF C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C/CC(=O)OC 66148846 XFVGFGDOAUASPM-ISMCVSHCSA-N 393.483 5.062 30 1 GKEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)CC2=O 587466405 KZCUUBIANZYZPP-DNQXCXABSA-N 393.458 5.124 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc2ccc3cccc4ccc1c2c34 587899027 XDFKJBQBVQMVIP-UHFFFAOYSA-N 380.874 6.840 30 1 GKEF C=C(C)COc1cc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)ccc1OC 962671495 RRVVZHVYVLWOMR-SANMLTNESA-N 385.507 5.552 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C=C/c2ccccc2)c1)CCC=C(C)C 1772572894 DUBJGKUCSOEGCG-FRYGTCARSA-N 384.563 8.071 30 1 GKEF N#Cc1ccc(N2CCc3cc(-c4ccncc4)ccc3C2)cc1C(F)(F)F 1857608962 KBQQBDLBECPINN-UHFFFAOYSA-N 379.385 5.202 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356307375 USWVYNUDCNYYRA-CZRUWHASSA-N 397.647 7.634 30 1 GKEF C=CCC=CN(C)C(=O)CCCCCCCCCCC=C[C@H]1CSC(C)=N1 2356810559 AYRWEQNQZDTIDT-QFIPXVFZSA-N 390.637 6.526 30 1 GKEF CCC(=O)C(=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)CC 27903211 LKXHJBUGJSGMEE-QYADJYMSSA-N 394.599 7.403 30 1 GKEF N#Cc1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1 29136244 XYWRSMJHBGUXBJ-UHFFFAOYSA-N 379.419 5.091 30 1 GKEF FC(F)(F)c1ccc(/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 36159887 YWZOTDCCYHOIST-UPHRSURJSA-N 384.241 6.913 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1 49757246 UHXGQQUBPAHVHM-UHFFFAOYSA-N 389.624 6.835 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)cc1C 72183625 GDZLXOVUPLEOCZ-CPRDUDROSA-N 399.560 5.326 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)CCC[C@@H](O)CCCC 85858063 MOBQTXQMADMNHL-VWLOTQADSA-N 396.700 8.538 30 1 GKEF biogenic CCCCCCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 95740138 YWHSPOZKQNGXBF-UHFFFAOYSA-N 383.102 6.438 30 1 GKEF CCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12 169331086 FYQCZIMOIPQAQR-UHFFFAOYSA-N 390.615 8.501 30 1 GKEF C=C1[C@H](OC(=O)C(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238744133 JJASVJBUFWUBBR-KYKUXKSPSA-N 388.548 5.218 30 1 GKEF biogenic C=C(C[C@H](O)/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O 238786789 QDIVBOSSFQXZDN-GJMNVMDZSA-N 386.576 5.609 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120647 RGWSEPJGGSWECH-UHFFFAOYSA-N 388.246 5.283 30 1 GKEF C=CCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349622 CMKBZKWEBMFMFE-NOZRDPDXSA-N 388.438 5.752 30 1 GKEF O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)F 587633544 GERSGZXKGHBCKB-UHFFFAOYSA-N 375.243 5.493 30 1 GKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 685935836 OIMXTYUHMBQQJM-LBNOBXMFSA-N 392.627 7.459 30 1 GKEF biogenic,in-vitro CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@]2(CCc1ccoc1)COc1ccccc1 2356329270 AIHQYRULZBCXIG-KXMWUTRISA-N 378.512 5.859 30 1 GKEF C=CCOc1cc(OC)c(C(=O)/C=C/C=C/c2ccccc2)c(OCC=C)c1 40956983 KVGJXEXJTSTVDL-UTLPMFLDSA-N 376.452 5.277 30 1 GKEF S=C(N/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1)Nc1ccccc1 82157986 DKWWDENMLWWCJZ-KOEQRZSOSA-N 397.503 5.953 30 1 GKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)cc1 299871900 ZJYUJUYQKXYOMU-OAQYLSRUSA-N 395.543 5.151 30 1 GKEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587114425 UEOISBYMGNOHTR-SSDOTTSWSA-N 376.275 5.484 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Br)c1Cl 587901038 XKLUTHYAVLZDTB-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]2[C@@H]1CCC1=CCC[C@]3(C)[C@H]1[C@@H]23 2356478199 VQEQYVIBFQYGFX-OVWDRONUSA-N 382.588 6.487 30 1 GKEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OC)C1 2356546230 FBCQVMJGJQYLIM-AXCKPGGASA-N 388.548 5.228 30 1 GKEF Cc1ccc(-c2nc(C=CC(=O)c3ccccc3Br)cs2)cc1 2356723986 YORRNAGUMNNJOA-UHFFFAOYSA-N 384.298 5.777 30 1 GKEF C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)CC3=O 15267674 NMVOQBXMPKNNCL-UHFFFAOYSA-N 396.483 5.170 30 1 GKEF biogenic C=C1CC/C=C(\C)C[C@H](OC(C)=O)/C(C(C)C)=C\C=C(/C)CC[C@H]1OC(C)=O 34275579 YNZHDHOLDNJBTI-BFXQDGBSSA-N 388.548 5.845 30 1 GKEF CC(C)(C)c1ccc(-c2c(C(=O)O)sc(Sc3ccccc3)c2C#N)cc1 40566813 JLFJLXRTPQFYQU-UHFFFAOYSA-N 393.533 6.434 30 1 GKEF CCC/C=C/CCCCCCCCCCCCCCCCCCCCCC 62233968 NHBKHTYIEKWPHC-VQHVLOKHSA-N 378.729 10.555 30 1 GKEF in-vitro COc1cc(/C(=C\c2ccc(Cl)c(Cl)c2)C(C)=O)cc(OC)c1OC 71316620 QNBAAFWTNXRUKM-AUWJEWJLSA-N 381.255 5.149 30 1 GKEF CCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95563962 LHJCGVLRVBLHNP-SFHVURJKSA-N 384.520 5.927 30 1 GKEF CCCCCCCCc1ccc([C@H]2CC[C@@H](NCc3ccccc3)CC2)cc1 102929693 UUQIUGHGUOUDSF-MCZWQBSQSA-N 377.616 7.406 30 1 GKEF CCCCCCCCCCCCCc1ccc([C@@H](C)NC2=NCCCCC2)cc1 138059872 SGCRZYQEEHXRLN-XMMPIXPASA-N 398.679 8.163 30 1 GKEF Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccc4ccccc4n3)cc2)n1 205927853 YQJGCTAJURKZFR-UHFFFAOYSA-N 386.458 5.097 30 1 GKEF N#Cc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587047759 MFCATBXLNLTTKG-DUXPYHPUSA-N 392.724 5.185 30 1 GKEF N#Cc1cc(Br)c2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc2c1 587053244 AMNJWCFSYUNMMT-PLNGDYQASA-N 393.071 5.674 30 1 GKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1 587626193 QQMWLRYBPSKZLD-UHFFFAOYSA-N 384.279 5.753 30 1 GKEF Cc1[nH]c2cc(F)ccc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587634249 WANSDMXSRASVGF-UHFFFAOYSA-N 381.213 5.626 30 1 GKEF CCC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1[C@H](C)CCC 653792873 HGGGSWYRMBTKSO-XZZZJHDISA-N 380.536 5.654 30 1 GKEF CC1(C#N)CCC2(CC1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961777844 OJUCSVGFCIEOPF-UHFFFAOYSA-N 395.547 5.137 30 1 GKEF CCCCCCCCCCCC[C@@]1(C)NCCc2cc3cccc(OC)c3nc21 963058536 PPRLZWCCGJURLA-AREMUKBSSA-N 396.619 6.915 30 1 GKEF Cc1ccccc1C1CC2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963190287 DZBMOKFHHLVSNY-VJZLMVMKSA-N 378.519 5.891 30 1 GKEF CCC[C@]1(c2c(C)n[nH]c2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963205448 OQHGLHCFEXMUBX-ILBGXUMGSA-N 384.527 5.193 30 1 GKEF O=C(O)[C@H]1CCCN(CCCC#Cc2ccc(N=Nc3ccccc3)cc2)C1 1857748949 SUQCNZSNLGXHRK-FQEVSTJZSA-N 375.472 5.030 30 1 GKEF COC(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356642703 RRYFVLJZIKHVMF-HUDCFXSHSA-N 382.544 5.276 30 1 GKEF CCCC[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356800157 PSSRGSRKKOYZPL-RTBURBONSA-N 379.585 5.955 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC 2356859824 TYWACVZIFBZIQZ-FYYLOGMGSA-N 395.628 6.639 30 1 GKEF Clc1ccccc1-c1ccccc1/C=N/Nc1c(Cl)cncc1Cl 28571549 CUSDZJCNCOPIDF-NUGSKGIGSA-N 376.674 6.155 30 1 GKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)C 73161464 LBWXILHTKOTKHV-IVDRKEIJSA-N 395.584 5.608 30 1 GKEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(/N=C(\C)O)c4)nn23)cc1 82082678 PRNIGUWXANWJDF-UHFFFAOYSA-N 385.427 5.279 30 1 GKEF N#Cc1nc(Cl)cc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c12 587048400 AFBOFURUTURHOP-UHFFFAOYSA-N 393.233 5.283 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CCCCCC2)cc1 587906283 XWSNQOGWTDYUSX-UHFFFAOYSA-N 382.887 5.425 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O 2356360383 FBMLSTIGUMNEJF-YGTDHIBISA-N 383.620 5.898 30 1 GKEF C=C1[C@H](COC(=O)C=Cc2ccc(O)c(OC)c2)C[C@]2(C)CCCC(C)(C)[C@@]12C 2356741693 KWIBQPCBODTZDX-PNTFMKQHSA-N 398.543 5.756 30 1 GKEF COCCC/N=C(\O)c1cc(Nc2cccc(SC)c2)nc2ccccc12 4911494 FXEXWOQCFHRHQO-UHFFFAOYSA-N 381.501 5.041 30 1 GKEF O=C1C[C@@](CC2CCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1 6580324 GRPNJMFLHBJZGZ-DEOSSOPVSA-N 394.536 6.112 30 1 GKEF CC(/C=C/c1ccc(Cl)cc1)=N\O[C@H](C)C(=O)Nc1ccc(Cl)cc1 49088485 QEYRDLKSLWYXJN-NOLGRHFCSA-N 377.271 5.426 30 1 GKEF C[C@@H]1/C(=N/N=C/c2ccccc2O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 103296579 XQUVCAXHASCBDF-GMXLZVASSA-N 383.495 5.279 30 1 GKEF CCCCCCCCCCCCc1ccc(-c2nnc(C3(C(=N)N)CC3)o2)cc1 148206673 BFWPSMGZEUBWPN-UHFFFAOYSA-N 396.579 6.168 30 1 GKEF CCCCCC/C=C/CCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 238768907 SVNNKIHPYLAFTH-DORXLWPQSA-N 392.580 6.129 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 238773924 LSEQAQUGTOSOEB-CZQLGGELSA-N 392.580 6.129 30 1 GKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3 255260053 PVOXMLZUXQNIHC-OWVTUHMUSA-N 392.627 7.459 30 1 GKEF CCCCCCCc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587490143 RVWPDAPGRQBMFX-AREMUKBSSA-N 394.555 6.738 30 1 GKEF CC(C)c1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O 1857574909 YSOLFAVMEVXRJV-CHHVJCJISA-N 376.275 5.003 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C)C(C)C 2356654197 WURDLURTNDQONP-IXPNOBPUSA-N 380.616 7.493 30 1 GKEF Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1 27651543 JOGOTUBKFULAEK-UHFFFAOYSA-N 392.498 6.206 30 1 GKEF C/C=C/CCCCCCCCCCCCCCCCCCCCCCCC 136690362 LIQBPUHPQKVVBM-HWKANZROSA-N 378.729 10.555 30 1 GKEF C=C[C@@]1(C)C[C@@H](C/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 238773163 KGBJJVNKURZCND-YREGSWRKSA-N 392.539 6.779 30 1 GKEF N#Cc1ccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1F 587144509 NLVKPOKGCBVGLP-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587189786 DXVSNZMNVAQUGZ-VIFPVBQESA-N 381.741 5.127 30 1 GKEF N#Cc1ccccc1Oc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504827 LJVNSDLNTOMMCW-RUZDIDTESA-N 395.458 5.936 30 1 GKEF N#Cc1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625217 BZCYKKRVQMRDNG-UHFFFAOYSA-N 390.233 6.022 30 1 GKEF C[C@@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356559706 LPMFTVSSVYMEIF-OVISGHGPSA-N 386.620 6.012 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 2356603876 NWTCYOAKBSTWBB-VOIUYBSRSA-N 396.483 5.405 30 1 GKEF CCCCCC=CCCC(=O)OCCCCCCC[C@H](O)CCCCCCC 2356665250 ZQTVKZXQONBGCC-XMMPIXPASA-N 396.656 7.508 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H]1CCCC(=O)O1 2356716818 ZAXTWDYRIPXPNX-XMMPIXPASA-N 380.657 8.514 30 1 GKEF CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356762515 BPAINMSLWPFYPI-QDPYIJLSSA-N 398.631 6.488 30 1 GKEF CC(C)=CC(=O)C/C(C)=C/CC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 15120173 VFFCJVAKVAWFMA-OXYIHVQFSA-N 396.483 5.405 30 1 GKEF O/N=C(\NCC1CCCCC1)c1ccc(Oc2cccc3ccccc23)nc1 72184155 YBQGOTFOLBWNBH-UHFFFAOYSA-N 375.472 5.333 30 1 GKEF C=C1C=C2[C@@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C 85545196 AQHMFJMIFAKMIV-DZPLLJOJSA-N 398.631 5.749 30 1 GKEF biogenic,in-vitro Cc1ccc(N2COc3ccc(C(=O)/C=C/c4ccccc4Cl)cc3C2)cc1 103292309 NNVCIVWCYIFGDJ-XYOKQWHBSA-N 389.882 5.901 30 1 GKEF CCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)O 169621882 ZBLKLSFDPKPPQY-MLCQCVOFSA-N 384.645 7.212 30 1 GKEF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c(C)n1 587627626 GCRUOMBEWRLHEW-UHFFFAOYSA-N 386.299 5.269 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)CCCCC)[C@@H]2CC[C@]1(O)C3 1772623976 JINXADFSWOUNCR-QZEUUQSQSA-N 387.608 5.519 30 1 GKEF COc1c(CC=C(C)C)cc(C(=O)/C=C/c2cccn2C)c(O)c1CC=C(C)C 1772628997 VFTGSNDHPKWJDJ-WYMLVPIESA-N 393.527 5.653 30 1 GKEF CCCCCCCN[C@H]1CC[C@H]2[C@@H]3CCc4ccc(OC)cc4[C@H]3CC[C@]12C 1772637293 LXYNNJPVBULXOZ-KIRBFPCPSA-N 383.620 6.480 30 1 GKEF O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(Cl)c(Cl)c1 1857745387 CRYRWCCDGROMEK-HWKANZROSA-N 387.222 5.008 30 1 GKEF CC(C)CC[C@@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766418 RTSSMJQWDNNOCX-QHCPKHFHSA-N 382.525 5.968 30 1 GKEF CC[C@@H](C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl 28701963 MZWNWTVGHFVCBO-KAECEXQPSA-N 391.298 5.087 30 1 GKEF CCCCCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 43491361 DQBZMQJEWUDYKT-UHFFFAOYSA-N 392.543 5.623 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccco2)o1 44360927 YBDBSZNKNZTBRB-KTKRTIGZSA-N 385.548 7.765 30 1 GKEF CCCCC/C=C/CCCCCCCCCCCCCCCCCCC=O 59207093 PSCVTKNOUGTZPE-VOTSOKGWSA-N 378.685 9.344 30 1 GKEF in-vitro C=C(C)C[C@@]1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1 68249562 XPXQTBUMBSVDNW-RUZDIDTESA-N 391.486 5.660 30 1 GKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(O)c(Cl)c3)C2=C(O)C1 82230181 YUCPOPDURYJNMX-LJQANCHMSA-N 399.918 5.859 30 1 GKEF C=CCN1[C@H](c2ccccc2)CC(=NOCc2ccccc2)C[C@@H]1c1ccccc1 95607164 YKBYDXKDAXFCTR-MKPDMIMOSA-N 396.534 6.324 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Br)cc1)C2 102025833 AYCKYQZPQHKMFZ-ACRUOGEOSA-N 399.332 5.168 30 1 GKEF O=C(/C=C/c1cc2c(c3ccccc13)OC[C@@H]1CO[C@@H]2O1)c1ccc(Cl)cc1 102927124 OEBHRAVVSVWOIU-CMPMAXQYSA-N 392.838 5.196 30 1 GKEF CCCCCCCCCCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1 103254858 HIPNZIHQIKABGT-ZGSOLVRCSA-N 376.581 6.855 30 1 GKEF CCCCCCCCCCC[C@@H]1O[C@H]1CCCOc1ccc(C(=O)OC)cc1 169340471 LPLWUWGAIYQDHA-GOTSBHOMSA-N 390.564 6.321 30 1 GKEF N#Cc1c(/C=C/c2cccc(-c3ccccc3)c2)c2cc(Cl)ccc2oc1=O 473107598 JKIALPZFGVLTFL-PKNBQFBNSA-N 383.834 6.155 30 1 GKEF C=CCc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090118 LEUPYLOFCVPAAM-UHFFFAOYSA-N 376.222 5.216 30 1 GKEF CCCCCCCCC[C@@H](C)c1cnc2cccc3c2c1-c1ccccc1C3=O 587207507 LZCWDWOMTVEMJN-LJQANCHMSA-N 385.551 7.690 30 1 GKEF CCCCCCCCOc1cc2nc(CC3CC3)[nH]c2cc1Br 587958666 FEPDODPQHVORTC-UHFFFAOYSA-N 379.342 6.017 30 1 GKEF N#CCC[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191766 HWLNQGZXPVTOQW-IZZNHLLZSA-N 395.481 5.496 30 1 GKEF N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)cc1 72141054 JEMRAVJCMHCOTH-UHFFFAOYSA-N 394.297 5.288 30 3 GKEF CCOC(OCC)c1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@H](O)CCC2(C)C)c1 40872499 YARKRZHRFGWNSZ-IOAFACSUSA-N 398.543 5.394 30 1 GKEF O=C(Nc1ccc(F)c(Cl)c1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68575639 MUTXGJGISMQLPG-UHFFFAOYSA-N 391.592 5.091 30 1 GKEF biogenic C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC(C)(C)C1 72181822 LISPIPOFLNQHPX-KGLIPLIRSA-N 389.446 5.092 30 1 GKEF CCOc1ccc(Oc2cc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)ccn2)cc1 72183585 BIKDDVBXUKSALQ-FUHWJXTLSA-N 397.519 5.213 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2ccccc2)=C(O)O1 100785484 NPJSKDXNSZCWBY-PXDATVDWSA-N 378.512 6.111 30 1 GKEF CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)=C(O)C1 101200445 DORGZLYIEIHAJZ-IBGZPJMESA-N 384.447 5.146 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccsc1 103931880 FCIQKPGTKOZYLA-FILONLACSA-N 393.508 5.513 30 1 GKEF Cc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@H](C)[C@@H](c3ccc(C)cc3)N2)cc1 169297674 DXXNLEIMZJWKNX-ZAVIGNGUSA-N 398.550 6.288 30 1 GKEF C#CCC1(c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CCCCC1 586877818 QYADKWCUTRCIME-UHFFFAOYSA-N 385.227 5.569 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2c1 587051625 QGLIWEIYZXYYCS-UHFFFAOYSA-N 388.641 6.322 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccc(C(=O)O)c2)cc1OC 587900371 NWEBKFXHFODLEW-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cccc(Br)c2)c1 587904269 GYNABFNDLYGXCM-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF C[C@H](CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857572294 FQMFTDHNMQFEHE-LLVKDONJSA-N 382.382 5.083 30 1 GKEF CCCCCCCC/C=C/c1ccc(COC(=O)c2cccc(O)c2O)cc1 1857580725 WIKLFRYWFXYOFQ-PKNBQFBNSA-N 382.500 6.219 30 1 GKEF CCCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12 1857619687 USXUQRLZORETJB-UHFFFAOYSA-N 385.939 5.875 30 1 GKEF CCCCCCCC/C=C\CCCCCCCc1nc(-c2cccc(O)c2)n[nH]1 1857643898 GLPQOLVNBOJVDW-KTKRTIGZSA-N 397.607 7.367 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC[C@H](C)[C@H]1CC3)C(C)C 2356411877 AFAORUFDEOMGAB-QASQHORZSA-N 396.703 8.974 30 1 GKEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5COC(=O)C5)CC[C@@]4(C)C3=CC[C@H]12 2356461874 WUBUECYUBZMXMP-MJEIOYLCSA-N 396.571 5.500 30 1 GKEF CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 2356464234 BRAAGZRGCQNWNL-KYXKYNKESA-N 382.544 5.199 30 1 GKEF CC(C)C#CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356494431 DGVAMOFXXLTRHE-AALSTEHBSA-N 382.632 6.612 30 1 GKEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1C 45262080 WWOMOIHCECEQKU-UHFFFAOYSA-N 382.847 5.345 30 1 GKEF Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCC3)cc1 96915473 DOUDCIFHRQEONK-FSJBWODESA-N 394.952 6.918 30 1 GKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O 238744880 AORYFYLFZDBOMS-AKEOPSGXSA-N 376.537 5.228 30 1 GKEF Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626334 SKDFDHYSGBFZMN-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccc(C=O)s2)cc1 587921142 VASIFROYAQPCNK-UHFFFAOYSA-N 384.909 5.774 30 1 GKEF COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1SC2 1857641086 RKJZGIIKQALMPX-UHFFFAOYSA-N 399.302 6.208 30 1 GKEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2C(COC(C)=O)(COC(C)=O)CCC[C@@]12C 2356413109 NNZADRCNRUCYEK-ZLNRFVROSA-N 388.548 5.394 30 1 GKEF CCCCCCCCC=CC=CCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 2356467770 DJAMNFKMIMRSJC-JOCHJYFZSA-N 390.564 5.905 30 1 GKEF C=C(CCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC)CC[C@H]4C3=CC[C@H]21)C(C)(C)CC 2356586806 ONJGEKRCOJEESO-VRSUKNGOSA-N 398.675 7.963 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356678586 LJNASASDNLCNOS-GQSTXRSLSA-N 394.643 7.395 30 1 GKEF CCCCCCCCOc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 64417088 MRBWPWAYLSFVGL-OQLLNIDSSA-N 383.488 5.489 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](C4CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 141020911 USRBOMURRWIDMU-YXTRWDADSA-N 387.567 6.243 30 1 GKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(C#N)cc2[nH]1 587072914 ZXWNGAROFZTDPT-VKJNSQJLSA-N 382.294 6.107 30 1 GKEF C[C@@]1(c2cccc(N=[N+]=[N-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330871 CBXZTPSMRTYSHY-IRLDBZIGSA-N 389.386 5.747 30 1 GKEF Cc1ccccc1[C@H](C#N)c1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccccc1 587646731 JCXWXKBBHSNFJE-FQEVSTJZSA-N 381.435 5.631 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(OCc2cccnc2)c1 587902344 RRCRZURICJCEBU-UHFFFAOYSA-N 384.262 5.376 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 587908770 IOXXQGUBGVXTMG-UHFFFAOYSA-N 381.859 5.486 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(-c3ccccc3OC)c2c1 587910154 MAEWOTYUKTXWBW-UHFFFAOYSA-N 388.854 5.300 30 1 GKEF CCCCCCCCCc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O 1857542212 ZTIQNJMJVCWKGA-UHFFFAOYSA-N 390.523 7.204 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)O 2356307133 YWZPXTOREXGTBW-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF CCCC(CCC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1C)CC2 28118129 LJXYQIVEZHXDCA-UHFFFAOYSA-N 387.531 5.755 30 1 GKEF CCCCCCCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)O 43352689 ICUTUXKWYSJIHS-HDXUUTQWSA-N 380.569 6.598 30 1 GKEF CCCCCCCCCC[C@@H](C#N)CCCCCNc1ccc(C(=O)O)cc1 43706206 CDWMEABDEMWIJA-OAQYLSRUSA-N 386.580 7.028 30 1 GKEF N#Cc1ccc(C(=O)Nc2ccc(-c3cccc(CN4CCCC4)c3)cc2)cc1 45335147 ATJITOKKCGUUBU-UHFFFAOYSA-N 381.479 5.073 30 1 GKEF CCCCCC#CC[n+]1ccn(CCCCCCCCCCCCCC)c1C 66157413 PCOCQKWWEMKKOB-UHFFFAOYSA-N 387.676 7.369 30 1 GKEF CN1C(=O)/C(=N\c2ccc(Cl)cc2)c2c3ccccc3c(O)c3cccc1c23 101684172 ISAPUFQOPMXGGF-DAFNUICNSA-N 386.838 5.449 30 1 GKEF CCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCCCCCCC 299857082 CJTNDIQALZLHGN-UHFFFAOYSA-O 394.557 5.917 30 1 GKEF Fc1c(F)c(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c(F)c(F)c1S 587135167 UPHVOKZPPPLNNN-UHFFFAOYSA-N 398.328 5.687 30 1 GKEF CCOC(=O)N1CCC[C@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905357 RUGYOBHIVDRZNP-FQEVSTJZSA-N 383.875 5.042 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(C)=O)cc2)cc1 587907049 COMWQHRSWNLZSR-UHFFFAOYSA-N 376.839 5.743 30 1 GKEF CC#CCCCCCCCc1nc2ccc(I)cc2[nH]1 587956663 JSMWXZBEXLMFDB-UHFFFAOYSA-N 380.273 5.074 30 1 GKEF COc1ccc2c(c1)[C@](CC#N)(c1cc(Cl)ccc1Cl)N(C(C)C)CC2 962091383 NPTBLLWMONODCB-OAQYLSRUSA-N 389.326 5.426 30 1 GKEF CC[C@@H](C)Oc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 1911570714 SMGNMRUFKYZMRN-NUFFNLSPSA-N 394.467 5.316 30 1 GKEF CCCCCCCCCC=CC=CC(=O)CCCC(=O)NCc1ccccc1 2356428258 DKMGVACNAAKVRR-UHFFFAOYSA-N 383.576 6.295 30 1 GKEF CCCCCCCCCC=CCCCCC(O)=C1C(=O)[C@@H]2CCCN2C1=O 2356717764 WXOVZVAPFSSROZ-IBGZPJMESA-N 375.553 5.630 30 1 GKEF CN(C)c1ccc(/C=N/c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 1653648 GDKBGTSTBFSOSD-ZVHZXABRSA-N 385.294 6.602 30 1 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@H](c1cc(C(C)(C)C=C)c(O)cc1O)C2 13378019 MPCWQSNWADRTCA-MRXNPFEDSA-N 394.511 5.449 30 1 GKEF biogenic Cc1ccc(/N=C2/c3ccccc3/C(=N/c3ccc(C)cc3)c3occc32)cc1 53243473 HOKQLKRKEHHGLX-FRUUGIBISA-N 376.459 6.548 30 1 GKEF N#Cc1ccc([C@@]2(c3cccc(F)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500882 DUAPALOFHCMXKL-AREMUKBSSA-N 397.449 5.485 30 1 GKEF C=C1CCC=C(C)C[C@@H](OC(=O)C=Cc2ccc(O)cc2)CC(C)(C)C[C@@H]1O 2356519973 UFYQOHJLZDQWEB-YADHBBJMSA-N 384.516 5.171 30 1 GKEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356802023 QZDFWWJJVPACDE-QGDOURIFSA-N 380.616 7.293 30 1 GKEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 29242277 VYPHLXZNERUNGJ-UHFFFAOYSA-N 393.752 5.084 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1 29314016 CRMTUZHEOOIPDM-SDNWHVSQSA-N 380.528 6.195 30 1 GKEF O/N=C(\NCc1cccs1)c1ccc(Oc2ccc3ccccc3c2)nc1 72183297 SAJMYNVLQJOXDT-UHFFFAOYSA-N 375.453 5.014 30 1 GKEF C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C(=O)OC)cc(OC)c3O)[C@H](C)CC[C@@]12C 85801752 IUAWHNABWNAJNV-GEPCJHAKSA-N 386.532 5.529 30 1 GKEF CCCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(OC(C)=O)C1=O 238735425 JSVCHTXKUKVLEG-NBVRZTHBSA-N 386.532 5.935 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1 587090352 PDZXHTGSJARAFB-MRVPVSSYSA-N 388.592 5.524 30 1 GKEF C=CCc1cccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587158667 JFWJDOZJJVPCFK-QFIPXVFZSA-N 392.861 6.252 30 1 GKEF N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5ccccc5c4)cc23)cc1 1772579964 ZJNCDALFTVHDNN-UHFFFAOYSA-N 386.458 6.260 30 1 GKEF C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccc(N)cc2)c1 1857774515 CBCUAGWPUGKUPT-UHFFFAOYSA-N 385.463 5.318 30 1 GKEF CCCCCCCC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 43260907 ULWNKRZBEQGCRF-CCJOQXNISA-N 384.648 7.885 30 1 GKEF C=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(C(=O)NC3CCCCC3)CCC[C@@]21C 113439983 ICRDRUBKDUMYQF-RCXAHDMASA-N 383.620 6.571 30 1 GKEF in-vivo CCCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 166428381 FHYBTKLMTOECSA-UHFFFAOYSA-N 389.668 8.802 30 1 GKEF CCCCCCCCCCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587100051 ZEZJTHYOLXRUEM-UHFFFAOYSA-N 399.578 7.828 30 1 GKEF CCC[C@@]1(c2c(C)n[nH]c2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963205451 OQHGLHCFEXMUBX-NOZRDPDXSA-N 384.527 5.193 30 1 GKEF CCCCCCCc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 1857596936 PYQWDVGOHUJEGK-UHFFFAOYSA-N 382.891 5.536 30 1 GKEF COC1=CC(=O)C=C(C(Cl)=C2[C@H](C)CC[C@@H]3C(C)(C)CCC[C@]23C)C1=O 2356578513 UTEDSHZVBRFFFK-OLPMXTGOSA-N 376.924 5.350 30 1 GKEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CCC(C)=CCOC(C)=O)C(C)C 2356647215 FJKRTEHKFZYJAN-ZRBLBEILSA-N 378.553 5.123 30 1 GKEF CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1 66129098 IGFHCKWGBWALHX-UHFFFAOYSA-N 378.640 7.883 30 3 GKEF C[C@H](NC(=O)c1ccccc1/N=C/c1cccc2ccccc12)c1ccccc1 13676838 SYHTVRDIFOPKDP-WRGIWNTCSA-N 378.475 6.081 30 1 GKEF CCc1cc(N/C(=N/C2CCCCC2)Nc2nccs2)c2ccccc2n1 29568977 AOJYZUCNDCIVNW-UHFFFAOYSA-N 379.533 5.466 30 1 GKEF CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2 36379245 CSXNBLNPQHJLEI-UKILVPOCSA-N 399.446 5.119 30 1 GKEF C/C(=N\OC(=O)Nc1cccc2ccccc12)c1cccc(-c2ccccc2)c1 58506583 PFOVYLREHBMJIO-OVVQPSECSA-N 380.447 6.480 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCC 86040181 SXAOJJRLCHVAGW-DEOSSOPVSA-N 382.673 8.148 30 1 GKEF endogenous,in-man C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1 95556307 ZBQYQNHUTYOGPJ-CQSZACIVSA-N 388.854 5.556 30 1 GKEF CCCCCCCCCCCCCCCCc1c(C)c(N(C)C)nc(C)c1O 299832714 QTNXQEGGQYLVND-UHFFFAOYSA-N 390.656 7.494 30 1 GKEF N#Cc1cccc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c12 587082923 WVCTZGZQRLVKQG-UHFFFAOYSA-N 380.838 5.970 30 1 GKEF CCCOc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587187501 IGAAFSHSKSYUBV-GFCCVEGCSA-N 384.277 5.408 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12 587279273 QKDIXSOMSQLSLC-UHFFFAOYSA-N 395.587 8.359 30 1 GKEF CCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604257 VLRVRBRWYCTABB-UNMCSNQZSA-N 382.500 6.253 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C#N)c2ccc(Cl)cc2)N1 587695011 AYWNBFRYOYMVEF-RHXQLXPWSA-N 393.687 5.124 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1 587902406 FAFMBDCAZROAJH-UHFFFAOYSA-N 379.799 5.449 30 1 GKEF N#Cc1cc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587956571 SYODADLEHGPBOI-GOSISDBHSA-N 391.396 5.828 30 1 GKEF CC(C)Cc1ccc(-c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 1857651522 GUDGKXXFJKVPKE-UHFFFAOYSA-N 399.925 6.475 30 1 GKEF CSc1ccc(Oc2cc(/C(=N/O)N[C@@H]3CCc4ccccc43)ccn2)cc1 72185314 OSPHCPPNHIJVJB-HXUWFJFHSA-N 391.496 5.009 30 1 GKEF COc1ccc(OC)c(/C=N\c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1 100324735 VPFUWGGRSSAAIQ-CFRMEGHHSA-N 388.379 5.439 30 1 GKEF C=CCc1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)c(F)c4)c(C)c3)nc12 587144270 HFIMBWWMGFBKLA-UHFFFAOYSA-N 386.426 5.771 30 1 GKEF C=CC[C@H](/C=C(/CC)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)CC 587818256 HGRSWWGCLNYNTQ-HHHPTWHUSA-N 380.345 6.102 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cccc(Oc2ccc(Cl)cc2)c1 587898167 FTXNRLZMTRIRES-UHFFFAOYSA-N 383.274 6.389 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2ccc(C#N)cc2cc1Br 587908274 XHGJFPMIAVHHBT-UHFFFAOYSA-N 396.671 5.536 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(C(F)(F)F)cc1Cl 587914011 SPOSPXNKBMCNCH-UHFFFAOYSA-N 379.592 6.074 30 1 GKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 685935287 OIMXTYUHMBQQJM-WBSUPFJUSA-N 392.627 7.459 30 1 GKEF biogenic,in-vitro COc1ccc(C(=O)/C=C/c2ccc(Oc3ccc4ccccc4n3)cc2)cc1 1857629442 OZIZKDCRPUAHBH-LZYBPNLTSA-N 381.431 5.932 30 1 GKEF CCOP(=O)(Cc1ccc(/N=C/c2cc3ccccc3nc2O)cc1)OCC 1857764947 VOWGXMSJYBXVQR-HYARGMPZSA-N 398.399 5.457 30 1 GKEF CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)CO 2356729473 JQVNCYNADFKYNN-ZKMPZPQNSA-N 384.560 5.195 30 1 GKEF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\Nc1cc(C(F)(F)F)ccc1Cl 6394156 UAFCZWBDTVZWHR-DSTIQNSVSA-N 384.873 7.085 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1C 43411808 WQANOFGKHSWMRK-LSDHQDQOSA-N 388.592 7.563 30 1 GKEF O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2)cc1 49784101 WROFXYHDAYCOEG-PYCFMQQDSA-N 382.803 5.023 30 1 GKEF CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@@]2(CCc1ccoc1)COc1ccccc1 69482173 AIHQYRULZBCXIG-NTMFSWBNSA-N 378.512 5.859 30 1 GKEF biogenic,in-vitro Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 73390367 XBVDSALQLSDKJR-YDZHTSKRSA-N 399.878 5.592 30 1 GKEF O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1sccc1Br 103221442 FHVFZADSMARYPO-RMKNXTFCSA-N 376.319 5.397 30 1 GKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 103995722 CAWQJFIIIVGPRA-VZFXBBDVSA-N 385.529 5.100 30 1 GKEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\OCc3ccccc3)[C@@H]2C)cc1 169297675 DXXNLEIMZJWKNX-NBMSCAFSSA-N 398.550 6.288 30 1 GKEF CCCCCCCCSC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169363155 UWCTZFQYUZBQHO-FMHUSIEFSA-N 382.610 6.075 30 1 GKEF C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)[nH]2)cc1 299833186 KUAJRXFNWLHITE-UHFFFAOYSA-N 386.455 5.043 30 1 GKEF CCCCCCC/C=C/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818729 IZYNDGSUSWTPNH-DXFUDWFLSA-N 394.372 6.636 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1Cl 587880409 ZEWNGFKUEZNWHX-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2csc(=NCC(C)C)[nH]2)c1 587920581 IGOKFTCCTINLGP-UHFFFAOYSA-N 396.943 5.362 30 1 GKEF N#Cc1c(-c2cccs2)cc(-c2cc3c(ccc4ccccc43)oc2=O)nc1N 1772575182 PMMARRKQHBCUEW-UHFFFAOYSA-N 395.443 5.191 30 1 GKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1c[nH]c2ccccc12 1772598900 NHRWJVJFSBVDHD-OUKQBFOZSA-N 390.446 5.312 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1CC 36349411 UAWGWXYDGGIKSM-VAWYXSNFSA-N 385.636 8.225 30 1 GKEF CCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1C(C)=O 82157997 ZWCULPROBFMYQB-UHFFFAOYSA-N 398.499 5.427 30 1 GKEF CCCN(CCC)C1CCC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CC1 170012664 UKMLUIQURILEME-UHFFFAOYSA-N 387.760 6.109 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc2c1 586899469 XZYCBVQQIIQBSS-UHFFFAOYSA-N 390.240 5.237 30 1 GKEF Fc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1Cl 586910164 MOZPAHIKYQGNCJ-HXUWFJFHSA-N 378.875 5.005 30 1 GKEF Fc1cccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1C(F)(F)F 587097542 KVNWAEZCWNEEKO-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587477787 GZYFWFPZHFBWDR-NRFANRHFSA-N 382.456 5.015 30 1 GKEF CCCCCCCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525158 SKCXSOIIHWLJBI-VWLOTQADSA-N 392.539 6.621 30 1 GKEF CCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587527235 ZBKLPUVFDHRKQT-HHHXNRCGSA-N 390.567 7.177 30 1 GKEF CC1(C)CCC2=C(C1=O)C1=CC[C@H]3[C@](C)(CC[C@H]4CCC(=O)C[C@]43C)[C@@]1(C)CC2 2356401645 LDCJATJEGVAOGI-FDXWDYJRSA-N 394.599 6.594 30 1 GKEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519049 LPCCWNZUAOLAPI-IGWIYXKISA-N 396.615 6.696 30 1 GKEF C=C[C@H](c1ccccc1)[C@@H]1C(=O)C[C@@](CCC)(CCc2ccccc2)OC1=O 18210223 VFCHVPBTEPFPKS-GZGNHOFSSA-N 376.496 5.260 30 1 GKEF Fc1ccc(Nc2ncnc3ccc(C#Cc4cccs4)cc23)cc1Cl 28951124 ZOLXBMQAPYBKAF-UHFFFAOYSA-N 379.847 5.627 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@H](C)CCC[C@H]2C)c(OCc2ccc(C(C)C)cc2)n1 72101384 CLBYZERZUKCBLH-ZFAUSGIKSA-N 395.547 5.491 30 1 GKEF CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=N)N 96908714 UOQVQYQQNGJRJM-UHFFFAOYSA-N 383.621 5.616 30 1 GKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2Cl)c(C)c1 103259651 AUMAOPHJQGQUDP-UHFFFAOYSA-N 379.847 5.361 30 1 GKEF CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1cccc(Br)c1 104703897 NNHSNEIQOAXXTI-SFHVURJKSA-N 394.268 5.181 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169311950 MECHNRXZTMCUDQ-DGJNLBMASA-N 396.659 7.641 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C(=O)O 169621851 ZLKBEACXHMFBSH-DNQXCXABSA-N 382.673 8.775 30 1 GKEF CCCCCCCC/C=C\CCCCCCC/C=C/C(=O)/C=C/COC(C)=O 238777526 FGMPQIAYMGNGKS-VNKJFGQGSA-N 390.608 7.269 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)C(=O)Cc1cc(O)cc(=O)o1 263614827 WBZAEPOSDJKROT-LJQANCHMSA-N 378.553 6.184 30 1 GKEF in-vitro C[C@@]1(c2ccc(C#N)cc2OCC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587505598 MWJHGMWEQRKHSY-VWLOTQADSA-N 387.479 5.106 30 1 GKEF COc1cccc(OCc2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)c1 587780703 GHMLBFLQYIPXKQ-UHFFFAOYSA-N 389.842 5.343 30 1 GKEF CCCCCCC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818731 IZYNDGSUSWTPNH-RMXWVCTMSA-N 394.372 6.636 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O)c(Br)c1C(C)C 587901030 YCSVMRMRGRRHFR-UHFFFAOYSA-N 393.708 5.648 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc1O 1772627439 OPOZTZVKGNYVBQ-YJKAXRSRSA-N 389.495 5.221 30 1 GKEF CCCCCCCCCCC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 1911586007 JKTWPIVLWNASRY-VXKWHMMOSA-N 384.564 5.817 30 1 GKEF CC(C)(C)c1cc(C#N)c2c(c1)C(=O)O[C@@]2(c1ccccc1)c1ccccc1C#N 5714749 GMLZYLBFROZKDC-SANMLTNESA-N 392.458 5.190 30 1 GKEF CCCCCCCCCCCCC(=O)N1CC[C@@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 36351386 HODKWJKUEGNLKN-HYVLGVRCSA-N 379.629 5.943 30 1 GKEF CCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)cc1 72102790 BRTZIVCNKZVPIA-UHFFFAOYSA-O 375.580 7.075 30 1 GKEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)C1 72105501 IHDQKBGERLYMPJ-QULHZPMSSA-N 388.485 5.619 30 1 GKEF CC1CCC(N/C(=N\O)c2ccc(Oc3cccc4ccccc34)nc2)CC1 72141271 DAKNVQICSIIAJR-UHFFFAOYSA-N 375.472 5.331 30 1 GKEF COc1cccc2c1CN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2 100890125 XBBDUHCKEUBCPR-BGYRXZFFSA-N 385.511 5.133 30 1 GKEF Cc1ccc(C)c(/N=C2\C(=O)N(C)c3cccc4c(O)c5ccccc5c2c34)c1 103881603 BPOIODXBOBHRCA-RWEWTDSWSA-N 380.447 5.413 30 1 GKEF CCCCCCCCCCCCCC/C=C/CCCCCCCC(=O)OC 238735172 FRRCQXWINCQLDA-WUKNDPDISA-N 380.657 8.538 30 1 GKEF CC(C)/C(=N/c1ccnc2cc(Cl)ccc12)NCCCCN1CCCCC1 299860733 JRNNFWKDWHLHOR-UHFFFAOYSA-N 386.971 5.430 30 1 GKEF CCCCCCCCOc1cc2nc([C@@H](N)C(C)C)[nH]c2cc1Br 587258973 OFXGTRMVLITBTB-SFHVURJKSA-N 396.373 5.721 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@@H]([C@]2(O)CCCC24CCCC4)C3)C1 2356769947 RUANORPDIAXBTP-SWWTWCKQSA-N 394.643 7.517 30 1 GKEF CCC[C@@]1(c2cccc(OC(C)=O)c2)O[C@@]1(CCC)c1cccc(OC(C)=O)c1 29224187 NZYXSJGGVFBLBA-ZEQRLZLVSA-N 396.483 5.258 30 1 GKEF CCCCCCCCCCCCCCCc1cccc(O)c1NS(C)(=O)=O 43422674 MVISSDUCVBLGHR-UHFFFAOYSA-N 397.625 6.397 30 1 GKEF CCCCCCCCCCCC[P@](=O)(OCC)Oc1ccc(C#N)cc1 44386896 FHIBETIKXBGJPS-SANMLTNESA-N 379.481 7.088 30 1 GKEF in-vivo N#Cc1c2c3ccc(Oc4ccc(-c5ccccc5)cc4)c4cccc(c-2nc1=O)c43 66074520 BRYQRJBYNBYHAH-UHFFFAOYSA-N 398.421 6.060 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccco1 73295548 NZXSUNGFHDUJQY-LIIPZQNNSA-N 394.555 5.802 30 1 GKEF CCCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102975934 JFQFBPSCFKLPNX-BQXZNZDXSA-N 387.591 6.074 30 1 GKEF C/C=C/[C@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C 299815576 FSDJJEDUCMSVDH-KXNVFHMKSA-N 396.427 5.284 30 1 GKEF C=CCc1cccc2nc(/C=C/c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c12 587046505 HXVXDSAGXKUMSU-ZHACJKMWSA-N 396.918 6.159 30 1 GKEF CCCCCCC[C@@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450477 MCUGBPQLBRPXGT-YKSBVNFPSA-N 380.484 5.404 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)cc2)cc1 587906386 CYGRJJQLRXXLCN-UHFFFAOYSA-N 397.699 6.178 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1CCCC2=O 587910395 YMYZYAUXLNCBNM-UHFFFAOYSA-N 389.676 5.030 30 1 GKEF CCCCCCCC[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946930 UYZADDOVTMAOQB-VZHFZXHDSA-N 386.664 7.677 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CC[C@H]1OC1(C)C 28098334 KJEMESOAQUIOKO-PKAURPTQSA-N 382.500 5.802 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\N=C(\N)S 36222970 SCXFJMOMMPVBIQ-DVXIHGGESA-N 391.581 5.427 30 1 GKEF Cc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(C(C)C)cc1 72103861 GUYMGMBYLCUOON-UHFFFAOYSA-N 375.472 5.231 30 1 GKEF CC1=C(C(=O)O)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95578505 MDWGQNDXBJQGLJ-JOCHJYFZSA-N 387.479 5.042 30 1 GKEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/O[C@@H](C)c1ccc(Cl)cc1 103180728 XEOUFGALJLJANO-WKWAKDQJSA-N 384.863 5.484 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136262848 SCDYIGOIIPVCJC-PKGHVVLQSA-N 382.632 7.229 30 1 GKEF CC(C)(/C=C/c1cccc2cc[nH]c12)c1c[nH]c2c(C[C@H]3OC3(C)C)cccc12 238762648 VGFFJYXBBBVBOQ-UFSNDUKISA-N 384.523 6.360 30 1 GKEF CCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCC)c2)cc1 299832058 KNTYKDSSQQEWSW-UHFFFAOYSA-N 382.636 6.650 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1cccc(Br)c1 299833591 QNLMZNDHOUHYQV-CYBMUJFWSA-N 375.287 5.458 30 1 GKEF N#Cc1ccnc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587519325 YYMDQUQIVLTDFJ-XMMPIXPASA-N 380.447 5.206 30 1 GKEF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587630129 UMHSTWMSJDJNPE-UHFFFAOYSA-N 379.634 5.284 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N=[N+]=[N-])c2)N1 587748175 VOIJHSPZDSQBDV-QGHHPUGFSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccccc2C(=O)O)c1 587905481 WRLIPAGGZUJNPW-UHFFFAOYSA-N 378.811 5.239 30 1 GKEF COc1ccc2c(c1)[C@@](CC#N)(c1cc(Cl)ccc1Cl)N(C(C)C)CC2 962091376 NPTBLLWMONODCB-NRFANRHFSA-N 389.326 5.426 30 1 GKEF CC1=C(CCC(C)C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@H]2CC[C@H]13 2356520315 IODVCTCRCGFWJQ-DSWSBRBVSA-N 396.615 6.711 30 1 GKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC=CC(C)(C)O 2356566156 WNZXIAXNWJEHST-QYLLKAKSSA-N 398.631 6.510 30 1 GKEF C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CCC[C@@]2(C)CCC1=CC(=O)O[C@H]1O 2356790829 GAYAKFNTAUGAMO-ZKGSSEMHSA-N 386.576 6.238 30 1 GKEF CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2 95561958 RSTJJQONPRJAIE-UHFFFAOYSA-N 398.550 5.274 30 1 GKEF CC[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141043863 STGJZLMZBROJLV-GMMBMIMHSA-N 375.556 6.243 30 1 GKEF CCCCCCCCCCCCCCCCSCCC[N@@+]1(C)C=CC(O)=C1 253635089 BUMIDJQZNWSNQS-VWLOTQADSA-O 396.705 7.964 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C(F)(F)F)cc1Cl 587913949 PRAIJBGPUFQCCB-UHFFFAOYSA-N 379.592 6.074 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)c(F)c2)cc1)CCC=C(C)C 653719032 CUTKIZNVBCUDTD-FTXPHJNYSA-N 383.938 8.175 30 1 GKEF CCCCCCCCC[C@@]1(CCCCCC)c2ccccc2C[C@@H](C)N1CCC 963244951 YLQVLWIJISJGEK-NAKRPHOHSA-N 399.707 8.650 30 1 GKEF CCn1ccc2ccc(/C=C3\CCc4ccc(Br)cc4C3=O)cc21 1772645256 KPLOYHCZIGCARF-GZTJUZNOSA-N 380.285 5.636 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356454880 AJWONNNXQUONDT-GYKMGIIDSA-N 380.616 7.149 30 1 GKEF CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356802022 QZDFWWJJVPACDE-QAKPMDPSSA-N 380.616 7.293 30 1 GKEF C=C1CC[C@H]2[C@]3(C)CC=CO[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O 3994487 SCHPGLGCBCJZKD-YYHYCTJNSA-N 398.543 5.499 30 1 GKEF in-vitro CCCCCCCCn1c2ccccc2c2ccc(OCc3nnn[nH]3)cc21 72107907 ZSBKJRHVOWOVJM-UHFFFAOYSA-N 377.492 5.247 30 1 GKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccc(C)cc2)C3)cc1 95603827 CNRGGUOFWBYICH-OAQYLSRUSA-N 397.503 5.386 30 1 GKEF CN(C)/C=N/c1c(Cl)cc(NCc2cc(Cl)cc(Cl)c2)cc1Cl 100802239 OJYKOTJRLXGNMW-LSFURLLWSA-N 391.129 6.134 30 1 GKEF CCCC[C@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2 102851798 CSXNBLNPQHJLEI-ILBGXUMGSA-N 399.446 5.119 30 1 GKEF N#Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3)c2)cc1 169718052 KOLYMAIOANYYGG-YADHBBJMSA-N 383.476 5.017 30 1 GKEF C=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238753756 KMEQUVNVNHTHSM-LTVCSPMPSA-N 376.537 5.228 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 253780729 NRZOLJOHWDCBKY-BNDYDIFVSA-N 389.326 6.016 30 1 GKEF C[C@@H](c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccccc1C(F)(F)F 587097733 JXSRVKSYQJNPJP-MRVPVSSYSA-N 376.275 5.891 30 1 GKEF C[C@@H](C#N)c1cccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1 587188732 VEXREJUBTOUXLV-AWEZNQCLSA-N 380.476 6.134 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587824780 YNNDZVWBJBVYIG-XPIZARPCSA-N 396.388 6.478 30 1 GKEF CCCCCn1c(=O)sc2cc(/C(=N\O)C34CC5CC(CC(C5)C3)C4)ccc21 1857591842 VTQGNKUZJLDWLY-DARPEHSRSA-N 398.572 5.648 30 1 GKEF O/N=C(\c1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857594653 HIJHWXVSGURYGA-YYDJUVGSSA-N 378.834 5.709 30 1 GKEF CCCCCCCC[C@H](C)C(O)=C[C@H](C)CCC=C(C(=O)OC)[C@H](O)C(C)=O 2356340756 XJJALIPWUKIDEJ-KGVIQGDOSA-N 396.568 5.281 30 1 GKEF Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccc(C)cc2)C3)cc1 95603957 KPZYPPNFWISOLX-NRFANRHFSA-N 381.504 5.686 30 1 GKEF C/C=C/[C@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C 299815575 FSDJJEDUCMSVDH-FUEOSEISSA-N 396.427 5.284 30 1 GKEF Fc1c(Cl)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1F 586910951 UFLPACKWRICDJM-KRWDZBQOSA-N 396.865 5.144 30 1 GKEF CCCCCCCCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962897847 LONUYSSQYNAUHA-JTHBVZDNSA-N 399.506 5.253 30 1 GKEF N#Cc1ccccc1Oc1ccccc1[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21 963109829 MJZMVTGOGWQJOA-UQBPGWFLSA-N 384.454 5.600 30 1 GKEF CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCc4ccc(C#N)cc4)c3[C@H](C1)C2 1772620982 LLXSXGQJPHJSJR-RBUKOAKNSA-N 399.925 5.790 30 1 GKEF CCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2cnc3ccccc32)ccc1C 1857543999 SBBHNLKWZFOIKC-UHFFFAOYSA-N 386.886 6.017 30 1 GKEF CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@@]12C 2356398683 ZDRZYSABUKSQCN-YMLRZMTOSA-N 396.527 5.211 30 1 GKEF CCCCCCCCCCCCCC=C(C)C(=O)N[C@@H](COC)COC(C)=O 2356491193 FPCGSXVPELFJGR-QFIPXVFZSA-N 397.600 5.328 30 1 GKEF C=C1CC[C@@H]2[C@@H]1C[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@@H]1C[C@H]1O[C@@]12C 2356546737 QVLTWIROFBPPRX-DWWXZQBCSA-N 386.576 6.000 30 1 GKEF CCCCOC(=O)C(C)=C1CCC(C)=CCC[C@@]2(C)O[C@@H]2CCC(C)=CC1=O 2356606809 FNCMDYBFTFMYRR-ISKFKSNPSA-N 388.548 5.620 30 1 GKEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C)C(=O)O 2356755348 CEXRBBOQMPVHFE-CWGXUGAXSA-N 398.543 5.291 30 1 GKEF Cc1cc(C[C@@H](C)C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 28102826 ZTLXQQJVQGGETN-OAHLLOKOSA-N 382.471 5.155 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCO[C@H](C(C)=O)[C@@H](O)CO 43226638 JVZYCRIMJHGJCC-BLTYFHJJSA-N 384.601 5.351 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N(C)CC[N+](CC)(CC)CC 96906279 CUDWCSUNIYNORA-UHFFFAOYSA-N 397.712 6.803 30 1 GKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3 257517017 PVOXMLZUXQNIHC-STRJHEAESA-N 392.627 7.459 30 1 GKEF endogenous,in-man N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CCCCC2)on1 473125806 YKPVPCAWLCGOCD-XQNSMLJCSA-N 391.258 5.203 30 1 GKEF CCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403611 PDKPCNNGCTYUBV-RUZDIDTESA-N 379.544 6.579 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](C#N)c1ccccc1)CC2=O 587470605 UKAMDYQQUVZRRI-BKMJKUGQSA-N 397.474 5.513 30 1 GKEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626980 ZPIWVZZRUYHALL-UHFFFAOYSA-N 389.686 5.793 30 1 GKEF N#CC[C@@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963205245 NQFNZZNIWAEMBE-LOSJGSFVSA-N 399.444 5.245 30 1 GKEF C=C(C)/C=C/c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccccc1)CC2=O 14713407 VNAMEPIGUQHBIR-CFGKVWFZSA-N 388.463 5.872 30 1 GKEF N#Cc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1C(F)(F)F 26656355 FIKZIHBPPIQDQK-SFHVURJKSA-N 386.373 5.118 30 1 GKEF C=C(CCCCCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71318385 GUWJVWPXPYXQFC-IAPPQJPRSA-N 378.644 9.127 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)cc1C 72183624 GDZLXOVUPLEOCZ-DIRIYQSJSA-N 399.560 5.326 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1CC(=O)c2c(O)ccc(O)c2O1 85965833 CSGCJYSHBLKFHG-IBGZPJMESA-N 390.564 6.913 30 1 GKEF biogenic COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@@H]1O[C@H]1CCC=C(C)C 238784710 FUWSKQFUXJQBSO-RDPSFJRHSA-N 394.467 5.576 30 1 GKEF Cc1ccc(NC2(c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)CCCC2)cc1 587236661 CJYVGALWQGSJOY-UHFFFAOYSA-N 384.405 5.643 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2cc1C(F)(F)F 587249576 CILSJZJJHPKWTF-UHFFFAOYSA-N 378.357 5.370 30 1 GKEF N#Cc1cccc(-c2c(-c3ccc(Cl)nc3)[nH]c3cc(Cl)c(F)cc23)c1 587629226 ZCCCFXVWJHLZNE-UHFFFAOYSA-N 382.225 6.214 30 1 GKEF CCCCCCCC[C@@]1(CCC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962618260 BYRSPQRQULWNCU-CYFREDJKSA-N 375.597 6.326 30 1 GKEF Nc1cccc2cccc(/N=C3/CCC/C(=N\c4cccc5cccc(N)c45)C3)c12 1857597687 ZCWMPGKFNCYSDZ-GOLAWLNDSA-N 392.506 6.577 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC[C@@H](CCCO)[C@@]4(C)N3)=CC(C)=C2C1 2356417594 FWQQYBHOCNJCRT-UORHWPRHSA-N 397.647 6.325 30 1 GKEF N#Cc1ccc(C2=NNc3ccccc3OCCCOc3ccccc3N=N2)cc1 2356862850 UNYSLJGQFUCKAG-UHFFFAOYSA-N 397.438 5.277 30 1 GKEF C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21 28571673 BFYFKLDXAJMZEQ-UHFFFAOYSA-N 397.587 7.527 30 1 GKEF CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 139385524 XMEFQALTQIECQX-YIEBSULKSA-N 382.588 5.730 30 1 GKEF O=C(C1=C(O)/C(=C/c2ccc(O)c(Br)c2)CCC1)c1ccccc1 473090798 PHSJIPVTQZIVCH-RVDMUPIBSA-N 385.257 5.417 30 1 GKEF Cc1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900822 FMXXKYSSNQJUCN-UHFFFAOYSA-N 377.241 5.294 30 1 GKEF Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1coc2cc(C#N)ccc12 587277650 BVXUJJGKIJTMFR-UHFFFAOYSA-N 380.762 5.291 30 1 GKEF Cc1cccc([C@]2(C[C@@H](C)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569412 KWTWJXBLNQUWSM-MCCOCYNGSA-N 399.446 5.108 30 1 GKEF C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)C1CCCCC1 653794467 ZYINHQLKLFPDCD-NGAXQJCKSA-N 379.529 5.227 30 1 GKEF CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)NC1CC1 1857631579 VKZNAWWKDPCPLC-BMFJYZKMSA-N 383.576 5.954 30 1 GKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(Cl)c1 1911586665 LHKJOFRTFIBPBM-CCEZHUSRSA-N 383.878 6.760 30 1 GKEF CCCCCCCC=CCCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 2356456855 SMXAONABCBQQAW-JOCHJYFZSA-N 392.580 6.129 30 1 GKEF CC(C)=CCCC(C)=COc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1 2356565453 CIXNHPCNSHQIIJ-UHFFFAOYSA-N 378.468 6.023 30 1 GKEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(Cl)cc1 28871074 ZEQXMLXLZVVSEQ-RMKNXTFCSA-N 399.918 5.063 30 1 GKEF N#Cc1ncc2cc(Cc3ccc(-c4ccccc4)cc3)n(C3CCCCC3)c2n1 28958169 IWANVJXXUZSRDT-UHFFFAOYSA-N 392.506 6.066 30 1 GKEF Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1=C(O)CC(C)(C)CC1=O 87672121 WKESVSRLYSGBQM-FQEVSTJZSA-N 380.484 5.315 30 1 GKEF Oc1[nH]c2ccccc2c1/N=N/c1c(F)c(F)c(C(F)(F)F)c(F)c1F 98081769 CYIHXXOJHFTTAS-OCOZRVBESA-N 377.219 5.864 30 1 GKEF Cc1cccc2c1CC[C@H](Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1 101623165 XQAOJSXURFTRBV-UEAMBXKFSA-N 379.891 5.028 30 1 GKEF C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1 103204340 ITHXWQGRSQDRDO-BWAHOGKJSA-N 391.515 5.127 30 1 GKEF C/C=C/c1cc(/C=C(\CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1 118375192 STZHZPXESUIVNZ-JQQRNLMQSA-N 385.504 5.193 30 1 GKEF CC1=CC(Cl)=C[C@H]2S/C(=C3\Sc4cc(Cl)cc(C)c4C3=O)C(=O)[C@@H]12 150338632 SZKMSCJOTSLWPP-SORQOVKHSA-N 395.332 5.532 30 1 GKEF aggregator CCCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@]2(C)CCCC=C12 261176556 UYZADDOVTMAOQB-BQRBXKHHSA-N 386.664 7.677 30 1 GKEF FC(F)(F)c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587120255 FOTURFIXRWLHAB-UHFFFAOYSA-N 388.193 5.009 30 1 GKEF C=C1CC([C@@]2(C3CCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587356428 QJNPAVLJEXLWPQ-ISKFKSNPSA-N 378.443 5.395 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cccc(C#N)c3)cc1)CC2=O 587470682 WFSFIRQYWXZVAQ-DEOSSOPVSA-N 383.447 5.590 30 1 GKEF CCCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626724 WSXJQCUGGTVONM-UHFFFAOYSA-N 389.314 6.964 30 1 GKEF CCc1cc(Br)cc(C#Cc2cc(Cl)ccc2OC)c1Cl 587899452 DIXITOZITNTVTK-UHFFFAOYSA-N 384.100 5.727 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](O)CO 2356342078 HPTOSMWVVSKAGZ-JOCHJYFZSA-N 384.601 5.701 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356620465 TVHXCCXWQYICOI-PBSTYMITSA-N 390.611 7.379 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 2356689491 LEVNBGHUACPQRB-BOEMQWMTSA-N 398.631 6.296 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@]1(C)C2 2356797484 NZEYJTKCUDRZMA-RWDXZNSGSA-N 395.587 5.527 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1N2Cc1ccccc1 44138201 RUCDWMJXGOHTDZ-OITHXNHYSA-N 381.648 8.051 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)O 62233932 CUSDWPFQTXVFJL-DEOSSOPVSA-N 398.672 8.034 30 1 GKEF biogenic,in-vitro C=CCOC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2CCCCN21 73276789 QBBPPCFZWVDTKS-BWKNWUBXSA-N 386.539 5.344 30 1 GKEF C[C@@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253683687 CLKVUYDHWSHNGQ-OJHURRHCSA-N 394.580 6.207 30 1 GKEF O=C1CCCC2=C1[C@H](c1c[nH]c3ccccc13)c1cc(Br)ccc1O2 299831022 ISIGNTPRTCGRQQ-FQEVSTJZSA-N 394.268 5.462 30 1 GKEF Nc1ccc(Oc2ccc3nc(-c4coc(C#Cc5ccccc5)c4)[nH]c3c2)cc1 586900611 CCGBAUQMNAVVLH-UHFFFAOYSA-N 391.430 5.597 30 1 GKEF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587108975 KBFKFSZGKIXKCV-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12 587633679 JTOUFPPUHNTFLI-UHFFFAOYSA-N 387.270 5.825 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(COc2ccc(C=O)cc2)c1 587904611 RTPXFYRQNCVPEJ-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF CC[C@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1OC 1772633800 BTZZHFSJJVQSSY-DTHUFGEUSA-N 393.483 5.456 30 1 GKEF CCCCCCCCCCCCCCCCCC=C(C(=O)OC)[C@H](O)C(C)=O 2356463636 HLICNYYAPSKSMY-HSZRJFAPSA-N 396.612 6.297 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1 2356645150 HGWAKVNTEHEYNM-JYFZDFQZSA-N 382.588 6.797 30 1 GKEF CCCCCCCCCCCCCCNC(=O)c1cccc(NC=O)c1O 38155592 OVMUULUBBZBLRG-UHFFFAOYSA-N 376.541 5.391 30 1 GKEF COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1OC 40954585 JWTNYYVEXFBGQI-UHFFFAOYSA-N 384.439 5.171 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@@H]3C[C@@H]4CC[C@@H]([C@@H]3C(=O)CC)N4C)ccc12 169306552 HNDBRFIOUNWISY-XZNRUFCYSA-N 377.528 5.427 30 1 GKEF C=C1CC[C@@H]2C[C@H](C(=C)C)[C@@]2(C)CC[C@H](C(=C)C(=O)OC)C[C@H]1CC=C(C)C 238775873 LFWPQBPYCJEDSM-UMCRWDIXSA-N 384.604 7.043 30 1 GKEF N#Cc1cccnc1Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587519030 TZTLFXXHUJZMGJ-HSZRJFAPSA-N 396.446 5.331 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)n[nH]c1-c1ccccc1 587915277 UNLIYHONJLQCEM-UHFFFAOYSA-N 376.765 5.157 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2(C1CCCCC1)[C@@H](N)C=O 2356604271 WEJZVJWSUUPTEU-RGLDNBOWSA-N 383.620 5.898 30 1 GKEF O=C(O)c1cccc(NN=C(c2ccccc2)c2ccccc2Br)c1 2356841091 NEQVQYAXPFFXPD-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@H](C(C)C)CC1=O)N2 43065775 OHHVXMPBSWCHPU-PSLXWICFSA-N 398.909 6.255 30 1 GKEF O=C1C=CC(c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)C=C1 96258281 ZMQSVTVCYDKXTQ-UHFFFAOYSA-N 396.475 5.276 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](c4ccc(O)cc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 138120119 GISMYBZYAIMWAU-QDRUZAQNSA-N 378.512 5.187 30 1 GKEF CCCCOc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c(OCCCC)c1 169338802 YJUKEBFOHSBYHT-NHDPSOOVSA-N 398.455 5.072 30 1 GKEF C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3ccc(Cl)c(Cl)c3)cccc12 221061444 VDDOYZHUPMVKNZ-ONTIZHBOSA-N 386.366 7.153 30 1 GKEF C=C[C@@]1(C2=CCCC2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963904077 OEKCPKXSWVRNND-NTKDMRAZSA-N 397.515 5.123 30 1 GKEF COc1ccc([C@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857768648 CNCDXPXCNFNKDQ-FGZHOGPDSA-N 387.870 5.249 30 1 GKEF C=C1[C@H]2CC[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356617963 YICYZYBWKREESQ-VEWYZAJASA-N 395.631 5.575 30 1 GKEF CC1=CC[C@H]2[C@@H]3C(=O)C=C(O)[C@H](C)C(=O)O[C@@H](C)C=CC=C[C@@H](C)[C@H]3C=C[C@@H]2C1 2356793477 HGIYESYYJFVAPO-XDGLWXDVSA-N 396.527 5.102 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 2063599 HOXPALCKNFQCJK-ZEZKVYLTSA-N 396.531 5.150 30 1 GKEF Oc1ccc(Cl)cc1C1=NC(/N=C\c2ccccc2)=N[C@@H](c2ccccc2)C1 5833964 AFNHRZJHRPNQMW-UQEONJGVSA-N 387.870 5.455 30 1 GKEF CCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 38150507 HTUNXPCPSTUPRX-UHFFFAOYSA-N 393.615 6.865 30 1 GKEF CCCCCCCCN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 44052588 GFBAVZDJICEEHA-UHFFFAOYSA-N 392.543 5.459 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@@H]([C@@]2(O)CCCC24CCCC4)C3)C1 85550123 RUANORPDIAXBTP-GWNOIRNCSA-N 394.643 7.517 30 1 GKEF biogenic,in-vitro CC1(C)CCc2cc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)c(O)cc2O1 95588900 XVRQRCGQWBQDHV-GQCTYLIASA-N 377.267 5.699 30 1 GKEF CCN(CC)c1ccc(CNc2cc(Cl)c(/N=C/N(C)C)c(Cl)c2)cc1 100798932 OVYLFFYRXMKTAF-ZVHZXABRSA-N 393.362 5.673 30 1 GKEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O 238778164 IKVOLCVFLNPJTB-DKTSKWFVSA-N 396.527 5.255 30 1 GKEF CC[C@@H](C)OP(=O)(N/N=C/c1c(Cl)cncc1Cl)O[C@H](C)CC 473135763 KNUVXQVQQFQSPZ-CTDROBFWSA-N 382.228 5.050 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)nc2c1 587067769 OMEDAEFTZKKJNZ-UHFFFAOYSA-N 399.668 6.124 30 1 GKEF C(=NOCc1ccccc1)c1nc2cc(-c3nc4ccccc4s3)ccc2[nH]1 587192459 UGRKNWIGQMNYQG-UHFFFAOYSA-N 384.464 5.390 30 1 GKEF CCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348605 AEJYZPJKUZBAPI-VWNXMTODSA-N 384.491 6.400 30 1 GKEF CCCCCCCCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587365140 HZHATCNKVGFJOR-UHFFFAOYSA-N 387.523 7.560 30 1 GKEF CCCCCCCCc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587444663 FTKBPJUPTNJNCI-GJZUVCINSA-N 392.539 6.261 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 587916161 DMTUFKCKDIRTTG-VGOFMYFVSA-N 390.841 5.784 30 1 GKEF CC1=CC(=O)[C@H]([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)C(C)(C)C1 963197120 YDJJPXXGOPJENR-SCTDOJESSA-N 398.550 5.586 30 1 GKEF Cc1ccc(N2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c(C)c1 1772617238 BOEMKSDUFDCIKA-OQLLNIDSSA-N 396.534 5.526 30 1 GKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1 1857748566 LNRVGBDOFAJJCY-UHFFFAOYSA-N 397.548 5.210 30 1 GKEF CCn1c(/C=C/C(=O)/C=C/c2sc(C)nc2C(F)(F)F)nc2ccccc21 1857754121 VNAHYIKTHCWYLI-GFULKKFKSA-N 391.418 5.136 30 1 GKEF CN(C)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1 18057313 IMPLBAYGFYLZPJ-OCAFHAJKSA-N 377.491 6.222 30 1 GKEF CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC 64633653 AKIPZQOCJIZIPE-UHFFFAOYSA-N 376.625 8.118 30 1 GKEF biogenic,in-vitro C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587576821 KSTFWSOCXVTVNU-WIOPSUGQSA-N 397.430 5.236 30 1 GKEF Oc1c(Cc2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626924 YZVSEJISLQNXLI-UHFFFAOYSA-N 377.259 5.641 30 1 GKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@@H](CC(=O)O)C1 2356774544 AIGWASXZMUQXJU-UBFVSLLYSA-N 382.588 7.209 30 1 GKEF CCCCCC/C(=C(\c1ccccc1)c1ccc(N=[N+]=[N-])cc1)c1ccccc1 13978655 HWZZULRTBCKGRB-QPLCGJKRSA-N 381.523 8.558 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 15956245 MECHNRXZTMCUDQ-VWOQKYHRSA-N 396.659 7.641 30 1 GKEF Cc1ccc2c(c1)N[C@H](c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2 43119593 QWCJEASGZREXEI-HSZRJFAPSA-N 392.930 6.405 30 1 GKEF CCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)O 43569433 XJAUYJNFNTTYEF-IBGZPJMESA-N 383.573 5.406 30 1 GKEF C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccccc2)c1 96914440 GYTXSVWYIJKLEE-SFHVURJKSA-N 381.455 5.167 30 1 GKEF CC[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169295799 PEHHQTTXODTRTC-GQACKYBDSA-N 384.523 6.061 30 1 GKEF CC1C[C@@H]2C(=NO)[C@@H](C1)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 169320047 SIQHAUVZUFAKLA-DFPAAKETSA-N 389.326 5.872 30 1 GKEF C[C@@]12CCC[C@H](/C1=N\O)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169334562 IGKOBVLQKPPSGL-YWUVTYBPSA-N 389.326 6.016 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)OC 238771683 NVAUZWKGQXWJPU-AEUBEQJBSA-N 394.684 8.639 30 1 GKEF CCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)O 238780388 NCYLXHWDHMPCHF-OUKQBFOZSA-N 394.684 9.229 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2c1 587123802 JZJZIYNTRQATAD-UHFFFAOYSA-N 397.809 5.420 30 1 GKEF CCCCCCC/C=C\Cc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587207094 QRVSKKKYFVAAAR-KTKRTIGZSA-N 383.535 7.214 30 1 GKEF N#Cc1cc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2cc1C#N 587784685 UNWQCWHMBMFDAJ-FLIBITNWSA-N 376.419 5.056 30 1 GKEF C=C1C=C[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)O[C@H]2C=C(C)C(=O)C[C@H]12 2356558789 MCJGRVQJFUAGKS-FTUOCBJNSA-N 384.560 5.005 30 1 GKEF C=C1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3 13796830 VVZDMFDMLBMVHA-DEOSSOPVSA-N 387.910 7.096 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2cccc(C)c2C)c1 72181715 KTELSIDWLZNDJJ-UHFFFAOYSA-N 375.472 5.033 30 1 GKEF CCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)O 85836305 BLZVSNKEVRUFLF-FOCLMDBBSA-N 394.684 9.229 30 1 GKEF Cc1ccccc1Nc1ncnc2sc(C#N)c(-c3ccc(Cl)cc3)c12 96922370 ZXNOFLMCRNEKIL-UHFFFAOYSA-N 376.872 5.935 30 1 GKEF COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(C)cc3)cc2)cc1 96922621 USJWKNRMNSYEPC-HZHRSRAPSA-N 391.496 5.116 30 1 GKEF CCCN(CCC)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299830546 XFAHZNSSWZADPT-QGOAFFKASA-N 393.571 6.254 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)cc1C 587912176 BZXXLVJCZHUIJD-UHFFFAOYSA-N 397.780 5.168 30 1 GKEF CCCCCCCCCC[C@]1(C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962636820 NKQUBLPUGNVMPE-NTKDMRAZSA-N 375.597 6.326 30 1 GKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)cc3)no2)cc1 1857582721 UKZNQQSSGJGQOW-GIDUJCDVSA-N 399.421 5.956 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC(=O)C(C)=CC 2356665301 BFNBRPKAWVXVQI-VOUCERIWSA-N 388.592 5.992 30 1 GKEF CC(C)Cc1cc(/N=C(/Nc2nccs2)NC(C)(C)C)c2ccccc2n1 1842103 OEZLBYGFUZUHJL-UHFFFAOYSA-N 381.549 5.378 30 1 GKEF C=C1C=C(C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O 3833830 SWJKQYBPSVCQOG-MRXNPFEDSA-N 393.321 5.474 30 1 GKEF CCCC[C@H]1Cc2cc(OC)ccc2-c2c(/C=N/C)c3ccc(OC)cc3n21 13606387 IHDGMBBNJRVDML-STPJHCLOSA-N 376.500 5.662 30 1 GKEF C=C[C@@]1(C)C[C@@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 14823595 YYTDIFAVQFQGAJ-MACCNGFASA-N 394.511 6.095 30 1 GKEF CCCCCCCCCCCCCCN1CCC[C@H]1CCP(=O)(O)O 36178349 QJQFJIOSLMKJMG-FQEVSTJZSA-N 375.534 5.720 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC)cc1 43706010 RTZPYDDRMCKZGK-UHFFFAOYSA-N 375.597 7.366 30 1 GKEF O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@H]2CCCC[C@H]2C1 72185739 SZJGHAFXHPQSSB-DJPAKNNNSA-N 385.895 5.175 30 1 GKEF Oc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2 96915067 ZDGZSEXXADTDNU-WSDLNYQXSA-N 376.506 5.970 30 1 GKEF CCCCCCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1 96922772 RGGGJZMWWGIHHL-UHFFFAOYSA-N 399.602 7.075 30 1 GKEF O=C1CCCCCCCCCC/C(=N\OCc2c(F)cccc2Cl)CCN1 103171462 FWNBOUXIDQPHIJ-KOEQRZSOSA-N 396.934 5.773 30 1 GKEF CCCCCCCCCCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1 103254870 HIPNZIHQIKABGT-KEWFZMHCSA-N 376.581 6.855 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)CC 136814183 NAGZGURRYTWJLN-KAYWLYCHSA-N 380.745 10.491 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 199604300 JJHNQAWMZPMISV-TXRKBUFDSA-N 398.631 6.344 30 1 GKEF C=C(C)COc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587791233 JPEHEDULKVAKKI-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF CC(C)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878734 RJWRKVHXLXJBAT-UHFFFAOYSA-N 394.729 5.481 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 587908198 VXSVWXAVHMYXGV-UHFFFAOYSA-N 393.826 5.236 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@@H](n1ccnc1)C2 963190272 DVMKLIUUDCWDPD-GPXOXTDOSA-N 382.511 5.017 30 1 GKEF O=C(CS)NCCCCCCn1cc(Cl)c2cc(Cl)c(Cl)cc21 1772607381 GVFRFFIHRORBSF-UHFFFAOYSA-N 393.767 5.208 30 1 GKEF N#Cc1ccc2nc(-c3cccc(Oc4ccccc4)c3)cc(-c3ccccc3)c2c1 1772653530 VIIOLUDOTXBUDW-UHFFFAOYSA-N 398.465 7.233 30 1 GKEF CCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O 2356307442 XFKRINVHTWBLSV-UHFFFAOYSA-N 378.641 8.615 30 1 GKEF CCCCCCCCCCCCC[C@@](C)(C(=O)O)[C@@H](CC(=O)OC)C(=O)O 2356668634 WSXUSHHXAUPRLY-LAUBAEHRSA-N 386.529 5.042 30 1 GKEF C=CC[C@H](C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1 36387605 SAEJPSXEKKDITN-FQEVSTJZSA-N 378.556 6.855 30 3 GKEF C[C@@]12CC3CC(/N=C(\N)Nc4ccccc4/C=C/c4ccccc4)(C1)C[C@](C)(C3)C2 26491941 ULKVTWZZSYMWKM-CJQVWQLXSA-N 399.582 6.333 30 1 GKEF F[C@H]1c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C(F)(F)[C@H]1F 36080432 DMCBSDDMVAXWBM-KWQFWETISA-N 393.089 5.652 30 1 GKEF C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2C)o1 59183541 FJHDWRGRPRSRAA-YDZHTSKRSA-N 391.452 5.399 30 1 GKEF Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(Oc2cc(Cl)ccc2Cl)n1 72102280 UDIMEIVKRRVOMO-NKFKGCMQSA-N 394.302 5.357 30 1 GKEF N#Cc1ccc(C(=O)Nc2ccc(-c3nccc4c3[nH]c3ccccc34)cc2)cc1 84758341 DPXSZFOEZVTEAZ-UHFFFAOYSA-N 388.430 5.507 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccc(CC)cc1 95576570 ZEFZUEPWIMZEFF-QHCPKHFHSA-N 375.597 6.100 30 1 GKEF C[N+]1(CC2CC2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505041 AINYDMAWYSRABK-PFRSKWCLSA-N 385.575 5.684 30 1 GKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@@]21C 102194954 JYGGSELSVHHQDI-YRZJJWOYSA-N 382.632 7.539 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 104081345 BJLFOOAPUDVNHP-FHDKHUSWSA-N 385.510 5.185 30 1 GKEF CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 199604281 WMDGXFZDXZIJRB-DUJSLOSMSA-N 398.631 6.488 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1)CCC=C(C)C 653739798 YCCNNYQLTPRPNY-UHRREEMOSA-N 386.535 7.240 30 1 GKEF C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(COC(=O)CC(=O)OC)CCC[C@]23C)C1 2356546231 FBCQVMJGJQYLIM-CGYBZPKUSA-N 388.548 5.228 30 1 GKEF C=C(CCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC)CC[C@H]4C3=CC[C@@H]21)C(C)(C)CC 2356586807 ONJGEKRCOJEESO-ZGRLURCVSA-N 398.675 7.963 30 1 GKEF CCCCCCC[C@@H](CC=CCCC(=O)NCCc1c[nH]c2ccccc12)OC 2356606399 OHYDYQKPXIXRBQ-QFIPXVFZSA-N 398.591 5.929 30 1 GKEF CCCCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O 14970985 PGTXFXPDRFSQPT-QFIPXVFZSA-N 398.499 5.803 30 1 GKEF in-vivo CCO[P@]1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21 39365718 ZENAYJWZMBEBIW-NDEPHWFRSA-N 386.387 5.492 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2O)O1 84706778 KFUSNEIJWGVXLC-WEVVVXLNSA-N 385.257 5.235 30 1 GKEF CCCCCCCCCCCCCC/C=C\CC(=O)OC(CCC)CCC 85834762 QKOIBJRSZXALSX-VXPUYCOJSA-N 380.657 8.536 30 1 GKEF CCCCCCCCCCCCCCCCCCCc1cc[nH]c1C(=O)OC 86038296 GRHKOLCKVHGMFN-UHFFFAOYSA-N 391.640 7.995 30 1 GKEF biogenic CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1cccc(OC)c1 95574735 PWDUJEFJFSZXPV-JOCHJYFZSA-N 377.569 5.546 30 1 GKEF C=C(C[C@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O 95590168 QDIVBOSSFQXZDN-SUJARYQMSA-N 386.576 5.609 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 102194908 QYSXJUFSXHHAJI-UKUADZLSSA-N 384.648 7.619 30 1 GKEF CCCCCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1C 587561688 VDVMYOPWEUKHPS-UHFFFAOYSA-N 387.568 6.378 30 1 GKEF CCCCCCCCCCCC=CCCCCC=CC=CC(=O)N[C@@H](C)CC 2356466967 YIOQYYFLWJZMDW-VWLOTQADSA-N 389.668 8.051 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC=C[C@@H]1CC(=O)O[C@H]1O 2356559115 XTEVJRPFNKUSAA-WKMSJAJJSA-N 386.576 5.949 30 1 GKEF CCO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C 3834068 OJDSOSFISMWFJO-ROMGYVFFSA-N 393.527 5.831 30 1 GKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485709 CKZQOSCRZFMJSZ-RVSNTGDXSA-N 380.484 5.150 30 1 GKEF endogenous,in-man CCCCCCCCCCc1cc[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC 72107307 AFWFAIQOYAAVIJ-QJOMJCCJSA-N 379.548 6.400 30 1 GKEF CCCCCCCCCCn1cc(-c2nc3ccccc3cc2CCCC)nn1 95587948 UWNRACABKDBQGN-UHFFFAOYSA-N 392.591 6.977 30 1 GKEF CCCCCCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O 103270893 YQHVPYKXQBRTNN-UHFFFAOYSA-N 385.548 6.610 30 1 GKEF CCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCC(=O)O 169341498 RLXONRYGFSAXHK-SFHVURJKSA-N 386.529 5.027 30 1 GKEF COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C 206813325 ZZNCIWPSJVEQCD-UHFFFAOYSA-N 398.466 5.311 30 1 GKEF CCCCCCCCCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587527912 XUKDQXMNEBTELG-QHCPKHFHSA-N 398.631 7.990 30 1 GKEF CC(=O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625467 IIKXNHDJLSFORX-UHFFFAOYSA-N 389.270 6.214 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)NC(=C1CCCCC1)N2 587908557 ATLQNAPVPGUNDX-UHFFFAOYSA-N 392.886 5.079 30 1 GKEF CCCCCCCCCCCC=CCCCCC=CC=CC(=O)N[C@H](C)CC 2356466966 YIOQYYFLWJZMDW-RUZDIDTESA-N 389.668 8.051 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NC[C@H](C)CC)=CC1=O 2356653772 KEOAEQSUJXRYRG-IBRCJAHISA-N 397.603 5.773 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1C[C@](O)([P@](C)(=O)O)CCN1 36178403 PMGFMZNAXWTMIY-WOJBJXKFSA-N 375.534 5.418 30 1 GKEF C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OCc2ccccc2)c1 43014238 KLTFPQLGLQTHIK-VWTQUNACSA-N 390.567 7.498 30 1 GKEF CCCCCCCC(=O)O[C@@H]1CC[C@H](CO)C[C@H]1OC(=O)CCCCCCC 43683097 XJIBBXZMGBQFJD-PWRODBHTSA-N 398.584 5.323 30 1 GKEF CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21 72105385 XPLJUTKGHJXIFD-UHFFFAOYSA-N 381.516 6.397 30 1 GKEF Cc1ccc(Oc2ccc(-c3ccn(CCC(C)C)c(=O)c3C#N)cc2)c(C)n1 84670282 UOBHJFUATAHTKA-UHFFFAOYSA-N 387.483 5.237 30 1 GKEF N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1 95559963 FQDIGXOCAYDXKU-NHDPSOOVSA-N 386.838 5.283 30 1 GKEF CCCCCC/C=C/C[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1 96921357 CKOJMIMSUCPIPR-IMHLBWHJSA-N 392.583 7.031 30 1 GKEF C#CCOc1ccc(C(C)(C)C)cc1[C@]1(c2ccccc2)C(=O)Nc2ccccc21 96937497 SPKXOTJHBFYAHI-HHHXNRCGSA-N 395.502 5.283 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C(CCc4ccccc4)=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 261176605 UZQLPUCVJYDRKC-FYNNPQPOSA-N 388.551 5.866 30 1 GKEF C(#Cc1cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)co1)c1ccccc1 586901492 LKVRSAMZUDOPSY-UHFFFAOYSA-N 376.415 6.015 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3sc(-c4ccccc4)nc3C(F)F)nc2c1 587128732 OTVTXSPIZFHVIB-UHFFFAOYSA-N 386.814 5.816 30 1 GKEF C=CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758575 QVCAHALTERSZDH-ASSNKEHSSA-N 399.307 5.353 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2c1 587781838 DMELKCBQVAVKGO-UHFFFAOYSA-N 375.815 5.040 30 1 GKEF C=C(C)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587793249 NAVXKCGXXSKJHI-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF C=CCc1cc(/C=N\c2ccc(N)cc2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857560315 NZMRBSRDNTVOKI-YUMHPJSZSA-N 384.479 5.555 30 1 GKEF CC1=C2C[C@@]34CC[C@H]5CCCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@]4C[C@]43CCC6)[C@@]25CC1 2356368393 OJASILCZCPAUQJ-GHHQKTQESA-N 399.622 6.404 30 1 GKEF CCCCCCC=CCCCCCCCCC=CCCC=CCCCC(=O)O 2356608047 AVXZCQUJHUWUHY-UHFFFAOYSA-N 390.652 8.781 30 1 GKEF CCCCN(CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)CCC 26831391 KRXAPJACJRXRGS-SANMLTNESA-N 397.603 5.319 30 1 GKEF COc1ccc(-c2nc(SC)nc(Nc3ccc(Cl)cc3)c2C#N)cc1 27762577 FNYTXAXKRGIAMG-UHFFFAOYSA-N 382.876 5.143 30 1 GKEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccc(C(C)C)cc2)c1 72103247 QJULMFZMIKTLGH-UHFFFAOYSA-N 375.472 5.862 30 1 GKEF CC(C)(C)Cn1ccnc1/N=C(/Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C 72118150 LYRXMYNBSVGCFZ-UHFFFAOYSA-N 396.366 5.724 30 1 GKEF C=C[C@H]1CN(CCCCC)CC[C@H]1CC(=C)C(=O)c1ccnc2ccccc12 84672191 WLMRECBNQGJWBJ-SFTDATJTSA-N 376.544 5.678 30 1 GKEF COc1ccc(O)c(-c2csc(N/N=C(/C)[C@H]3CCc4ccccc43)n2)c1 95586006 WZONMVVQRVPJCF-GEWRUKCFSA-N 379.485 5.042 30 1 GKEF C=CCOC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc2oc3ccccc3c2c1 103190646 LCZSJJBVYIFGSJ-LSDHHAIUSA-N 397.496 5.078 30 1 GKEF Cc1ccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1C(F)(F)F 587095233 SHXPHULZZJDFFK-UHFFFAOYSA-N 383.295 5.371 30 1 GKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587108559 BFMGSOPCAZONII-UHFFFAOYSA-N 398.665 5.940 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(-c3c[nH]c4ccc(Br)cc34)c(C#N)c2c1 587638646 HJSZAGVNUKVLPL-GFCCVEGCSA-N 392.300 6.464 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Cc1ccccc1F 587916453 KXOCDIGCVHYWKN-UHFFFAOYSA-N 378.830 5.313 30 1 GKEF N#CC(C#N)[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12 1857573569 LBGMMOKHVHFGES-JOCHJYFZSA-N 381.866 6.284 30 1 GKEF CC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2CC=C(C)C)c(O)cc1O 2356445149 WQNJBTMQOWSGRQ-UHFFFAOYSA-N 392.495 5.717 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)C=C(C)C(=O)C(C)=C[C@H](C)CC 2356582432 HUBNTOCYINXDKX-YVHKJVDXSA-N 386.576 6.207 30 1 GKEF C=C1C[C@@]23C[C@@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H]1[C@]2(C)CCCC3(C)C 2356660749 SJJGXFWSQSGCFF-NMTNEYKDSA-N 382.500 5.205 30 1 GKEF Cc1cnc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)s1 40568657 SSTVYDAFFIZWSA-UHFFFAOYSA-N 392.915 5.551 30 1 GKEF Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1 71315859 VUSUURJISNOUSP-ZVHZXABRSA-N 389.842 5.033 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 101965349 VSLXOUKMFWPMKG-GHUKQPHFSA-N 385.510 5.185 30 1 GKEF CC(C)C/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 206469264 NMNGXZAVNGFGJR-MYZFMPDJSA-N 382.632 7.229 30 1 GKEF C[C@@H]([C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)N(C)C 255257773 PASHMLVQDFOJIR-MKDTZZQCSA-N 383.620 5.721 30 1 GKEF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587014180 ISVQDRJQWNTLPR-UHFFFAOYSA-N 385.279 5.840 30 1 GKEF Fc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F 587110622 CWYODQSYPZWTAZ-UHFFFAOYSA-N 394.265 5.664 30 1 GKEF Cc1c(F)ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587111080 OCZWTYQCSDTRST-UHFFFAOYSA-N 390.302 5.833 30 1 GKEF CCCCCC/C=C\c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587365636 NAFPBCQSBVCMBP-JYRVWZFOSA-N 385.507 7.640 30 1 GKEF C=C(C)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590814 AWXRNZLZXDHIJV-ZJSXRUAMSA-N 388.419 5.050 30 1 GKEF CCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O 653771388 LNVVNYDGTDDGGE-UHFFFAOYSA-N 398.543 6.618 30 1 GKEF Clc1ccc2c(NCC/N=C\c3ccc(Br)cc3)ccnc2c1 1772629005 VMQCRMVPGDSMGX-MTJSOVHGSA-N 388.696 5.182 30 1 GKEF COc1ccc(C(N=Nc2ccccc2)=NNc2ccc([N+](=O)[O-])cc2)cc1 2356817583 GKGTUGHILAMPQT-UHFFFAOYSA-N 375.388 5.161 30 1 GKEF C=C(C)[C@H](C)c1c(O)cc(O)c2cc(-c3cc(O)cc4c3CCC(C)(C)O4)oc12 13373289 OPEZYVZETDJAMN-ZDUSSCGKSA-N 394.467 6.000 30 1 GKEF biogenic CCCCCCCCCCC#CC(SCCC(=O)O)SCCC(=O)O 43706101 GQRVMTDWOGKFQH-UHFFFAOYSA-N 388.595 5.263 30 1 GKEF CCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC 49694985 DVBUJZRCRPMOPI-UHFFFAOYSA-N 398.764 7.421 30 1 GKEF CCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353588 LJCDZXPOHZOLAD-ZCYQVOJMSA-N 398.518 6.790 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C1CCCC1)([C@H](C#N)c1ccccc1)CC2=O 587469766 PGMYLKYWSOKOFA-PXDATVDWSA-N 389.495 5.546 30 1 GKEF N#Cc1ccc([C@]2(c3cccc(F)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500893 DUAPALOFHCMXKL-SANMLTNESA-N 397.449 5.485 30 1 GKEF C[C@]1(c2ccc(C#N)cc2OCC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587505579 MWJHGMWEQRKHSY-RUZDIDTESA-N 387.479 5.106 30 1 GKEF C#CCO[C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)[C@@H]2CC[C@@]1(C)C3 1911574998 WUAZCTBTBDLXRO-CVZNFPJNSA-N 386.576 5.371 30 1 GKEF CCN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1 1911578863 TXCJJCXDRMEQEN-UHFFFAOYSA-N 396.531 5.067 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O 2356759611 FNCUIBSVSDQFCR-ODQPLOLNSA-N 399.575 5.269 30 1 GKEF CCn1c2ccccc2c2cc(/C=N\N=c3/cc(C)[nH]c4ccccc34)ccc21 64245812 ABTPQIPBAGTLCD-QQXSKIMKSA-N 378.479 5.539 30 1 GKEF C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)C1 72182541 PASVNMMFLLGSNW-BGXTXGJFSA-N 375.472 5.141 30 1 GKEF CCCCCCC[C@H](C)CCCCCCCCCCCCCCCC(=O)O 86052262 PORBSAQMJVPOAX-DEOSSOPVSA-N 382.673 8.919 30 1 GKEF C[C@H](C(=O)Nc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95577068 ZGCMYXZRUAUAGI-CICSQNLLSA-N 394.474 6.038 30 1 GKEF c1ccc(CON=C2[C@H]3CCC[C@H]2[C@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 102031578 HLFBNIXRCOXEDP-ASDGIDEWSA-N 396.534 6.061 30 1 GKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)OC(C)C 103521065 JXYKNGZGDPEVLR-PMIVHWTLSA-N 387.907 5.736 30 1 GKEF C[C@H](S)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379614 YYRJHQMACFCSFK-BKAZIGDYSA-N 394.467 5.104 30 1 GKEF CCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809616 AQWVGRUYBHJUPM-MGPUTAFESA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(Cl)c1Cl 587899693 HUURZMWZHZTJFB-UHFFFAOYSA-N 390.491 5.818 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)ccc1O 653708696 UHDYFEOGFVBSBH-XGGJEREUSA-N 389.278 5.928 30 1 GKEF N#CC[C@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963205248 NQFNZZNIWAEMBE-RPBOFIJWSA-N 399.444 5.245 30 1 GKEF C#Cc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1 1857560153 DNKZDMDTGMNMOO-KNTRCKAVSA-N 398.465 5.691 30 1 GKEF N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(-c2ccccc2)cc1 1857754610 MQXDKOZFNSUHSO-LHLOQNFPSA-N 394.261 5.835 30 1 GKEF CC[C@H](C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1OC 1911570920 WCNMEJLYEYQSEA-RTAVDBITSA-N 394.467 5.316 30 1 GKEF C=CCCC=CC#CC#CCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 2356431908 JOOSDMFXDYLQBI-RPWUZVMVSA-N 384.560 5.341 30 1 GKEF CC(C)C=C[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356487673 IJIMKPWEMDEYNO-DIZUDAEASA-N 398.631 6.344 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC=C(C)[C@@H](C)c1cc2ccc(O)cc2oc1=O 2356565042 NELRHPUZXIHWPT-GOSISDBHSA-N 380.484 5.810 30 1 GKEF CCOC(=O)[C@](C)(C#N)[C@H](c1ccccc1SC)c1cccc2ccccc12 28865721 PTJROIWCFDPTEE-LADGPHEKSA-N 389.520 5.787 30 1 GKEF CCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)O)cc1 49589250 YGUPDRHHAOGWAV-UHFFFAOYSA-N 375.553 6.439 30 1 GKEF CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CCCCCCCCCC(=O)OC 238760088 JSWYFKIISCJFEZ-REWPJTCUSA-N 380.569 5.517 30 1 GKEF C=CCc1cccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c12 587165800 FVGXAEXIZRFKBT-UHFFFAOYSA-N 388.471 5.398 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC(C)C 587482909 KQBPWIFNMNEAEJ-HSZRJFAPSA-N 380.484 5.567 30 1 GKEF O=C(/C=C\c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1)c1ccccc1 587529411 BPWILNUASSWBQC-GPFJBENQSA-N 398.458 5.761 30 1 GKEF CCCCCC/C=C/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820472 PNKRZIFWCGUJSU-UIKUYPFVSA-N 380.345 6.246 30 1 GKEF Cc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888114 HYGOFXMNDUKYCB-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2ncn(C3CCCCC3)c2cc1F 587917878 UYYPNLMIICJYAE-UHFFFAOYSA-N 382.866 5.742 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(-c3cccs3)o2)c1 587920342 DNJDREAXGMIVKR-UHFFFAOYSA-N 392.867 5.527 30 1 GKEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=CCOC(C)=O)COC(C)=O 2356473888 UOSHFIFNOGCKFM-WJXFIBLPSA-N 388.548 5.394 30 1 GKEF CC(C)(C)Cc1c(-c2ccc(C#N)cc2)nc2c(Cl)cc(C(F)(F)F)cn12 72137664 GQFCKTYAIGQHJM-UHFFFAOYSA-N 391.824 6.134 30 3 GKEF COc1ccc([C@@H]2C(=O)CC[C@]2(C#N)c2ccccc2OCc2ccccc2)cc1 2487509 OFEDBDAAYWPLJN-FTJBHMTQSA-N 397.474 5.182 30 1 GKEF C=CC[C@@H]1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493626 KSRJOQNNZWTUHC-KRWDZBQOSA-N 381.903 6.633 30 1 GKEF Cc1ccc(CS/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1 64503694 ODBNZQPDNGGLHA-FYJGNVAPSA-N 398.980 7.176 30 1 GKEF COc1ccccc1-c1cc2c(Nc3cccc(/N=C(\C)O)c3)nccc2n1C 82078487 UGSHAHSGFBBBIC-UHFFFAOYSA-N 386.455 5.600 30 1 GKEF CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 100088877 NWTCYOAKBSTWBB-AFVAUOOZSA-N 396.483 5.405 30 1 GKEF in-vitro CCCC[C@@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2 102851801 CSXNBLNPQHJLEI-ZCYQVOJMSA-N 399.446 5.119 30 1 GKEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(COC(C)=O)C[C@H](OC(C)=O)C[C@]32C)C1 238778290 HMGJOLQXFZEVLS-FHWMYVSESA-N 388.548 5.226 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)coc2c1 587277687 CKGAKOJFQKIMOD-UHFFFAOYSA-N 383.247 5.573 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(N2CCCC2)c1 587904415 LGYJTCLMHYZQPZ-UHFFFAOYSA-N 390.708 5.111 30 1 GKEF O=C(O)C#Cc1ccc(OCc2cccc(-c3cccc(C(F)(F)F)c3)c2)cc1 1857766491 XAAUCWPINAVPQE-UHFFFAOYSA-N 396.364 5.388 30 1 GKEF CC1=CCC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C[C@]2(C)O[C@H]2CC1 2356411909 ASBQOKLWOWIWEO-HFMPRLQTSA-N 384.516 5.411 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356683721 BVOOLULFYOLJAW-PNWCWFPHSA-N 394.643 7.251 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCC(C)(C)C(=O)O)c2ccccc2)=C(C)C1=O 43259986 YKBPESBANJTLRV-LJQANCHMSA-N 382.500 5.246 30 1 GKEF CCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1 45255869 PIAFWLQYCCECDA-UHFFFAOYSA-N 395.528 5.044 30 1 GKEF O=C(NC1CCC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66111995 NKGNYNOQOZBKRH-UHFFFAOYSA-N 394.518 5.351 30 1 GKEF CCCCCCCCCCCCCCCC[C@]1(C)SC(O)=C(CCC)C1=O 101028051 LXLAMPXKEGKJKZ-DEOSSOPVSA-N 396.681 8.502 30 1 GKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1cccc(Cl)c1 103276272 IPFJOUVSJZOBMW-FLFQWRMESA-N 386.278 5.971 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238730624 LJNASASDNLCNOS-NBRRGLSJSA-N 394.643 7.395 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)[C@H]1C(=O)CC[C@H](O)C1=O 238785808 DIZDLUFZVXBGIT-RXWKEIDKSA-N 392.580 5.502 30 1 GKEF Fc1c(F)c(F)c(/C=C\c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c1F 587133725 AQDCQFYALJHYFK-PLNGDYQASA-N 394.221 5.327 30 1 GKEF CCc1cc(Br)cc(CC)c1C#Cc1cc(Cl)ccc1OC 587901213 VVHMMGXBUGATQU-UHFFFAOYSA-N 377.709 5.636 30 1 GKEF C=CCOc1ccc2ccccc2c1[C@H]1NCCc2cc(-c3ccccc3)ccc21 962659980 BTQGODPHZXSPGN-NDEPHWFRSA-N 391.514 6.307 30 1 GKEF CC(=CCC1=CC(=O)C=CC1=O)CCC=C(C)CC[C@H]1C(C)=CCCC1(C)C 2356435540 FSCBWLVZXWNRCO-DEOSSOPVSA-N 380.572 6.846 30 1 GKEF C=C[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@@]14C 2356497746 XRAXOBMGDOKQGR-RMOKWLFQSA-N 381.604 5.966 30 1 GKEF Oc1ccccc1/N=C/c1ccc(-c2ccc(/C=N/c3ccccc3O)cc2)cc1 12403152 VEEKCXYUZZJQTC-XUIWWLCJSA-N 392.458 6.266 30 1 GKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929477 OWYXOXZSAKVGHJ-ZDKTVFGJSA-N 396.659 7.619 30 1 GKEF C=CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137575514 XLIKPYIKDPDNSJ-ISLLTSAGSA-N 384.604 6.098 30 1 GKEF CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 195441335 OALCLVKLHDPEPZ-VMEUSLRNSA-N 398.886 5.556 30 1 GKEF COC1=C(OC)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)C1=O 238755628 LJTSIMVOOOLKOL-BBFIKRPESA-N 390.564 5.496 30 1 GKEF N#C[C@@H](c1ccccc1)[C@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503853 IYBAZDGHBRBELL-JYFHCDHNSA-N 385.507 5.767 30 1 GKEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2ncccc2c1 1857566998 VLCATMWMVVSRKJ-HNNXBMFYSA-N 387.874 5.124 30 1 GKEF Cc1ccc([C@H](C)NC(=O)c2nc(C(C)C)sc2-c2ccc(C#N)cc2)cc1 1857576114 WVBZSWMIDQYZHM-INIZCTEOSA-N 389.524 5.605 30 1 GKEF CC1=CC(=O)[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)c2cc(C)c(O)cc21 2356438132 TWEJEJMDGWHMHK-KECVZHQQSA-N 382.544 5.158 30 1 GKEF CCCC[C@H](CC)C(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 33855483 SOSVWGVOLPLCIV-QMMMGPOBSA-N 383.102 6.294 30 1 GKEF CCCCCCCCCCCCCCC[C@H]1OC[C@H](COP(=O)(O)O)O1 43504550 HZLLLZOHIKQBHB-MOPGFXCFSA-N 394.489 5.319 30 1 GKEF C=C[C@H]1CN(CCCCCC)CC[C@H]1CCC(=O)c1ccnc2ccccc12 84687888 UDAODPSIHVTODE-LEWJYISDSA-N 378.560 5.902 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)CC 96906288 UONPLGJVYHPWBT-UHFFFAOYSA-O 397.712 6.706 30 1 GKEF CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 118921664 UYZADDOVTMAOQB-IKISBYBJSA-N 386.664 7.677 30 1 GKEF CCCc1ccc([C@@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)cc1 962372759 JPXUOMLHMHDRNW-DEOSSOPVSA-N 389.568 5.255 30 1 GKEF N#CCC[C@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191764 HWLNQGZXPVTOQW-FTJBHMTQSA-N 395.481 5.496 30 1 GKEF COc1cc(C(=O)C(=Cc2ccccc2)c2ccc(C)cc2)cc(OC)c1OC 1857621621 LNPZELWXKXROCE-UHFFFAOYSA-N 388.463 5.444 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 4624606 QNMPJSLCIHOZTD-LIDKNYTHSA-N 399.537 5.575 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 33829829 MECHNRXZTMCUDQ-YEUSZWEVSA-N 396.659 7.641 30 1 GKEF in-vitro O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3ccccc3c21 95564219 WYXDCRNZMLELKS-QGOAFFKASA-N 376.411 6.398 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC 136777993 RWVONPYEUYBBJH-HHHXNRCGSA-N 380.745 10.635 30 1 GKEF CC[Si](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC 195475347 SNNXGXJXBXGQAD-WJGLBBAVSA-N 396.647 5.640 30 1 GKEF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 586878452 HOGDDRJPOMFITF-UHFFFAOYSA-N 385.854 5.603 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccccc1F 587626896 YJTXJWCWFHBZTB-UHFFFAOYSA-N 389.270 5.884 30 1 GKEF CC=C(C)C(=O)c1c(OC)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2 2356487189 RMUWCAYGHBNRQJ-UHFFFAOYSA-N 382.456 5.087 30 1 GKEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4c(c3)sc3ccccc34)C2)cc1 36382229 FTTZDMJXIMFOQS-GOSISDBHSA-N 384.500 6.593 30 3 GKEF Clc1ccc(CN/C(=N/C2CCCCC2)SCCCc2cnc[nH]2)cc1 1550470 DOPOFWDDERLSPU-UHFFFAOYSA-N 390.984 5.207 30 1 GKEF CO/N=C(\C)c1ccc(Sc2cc([C@]3(C)COC(C)(C)O3)cs2)cc1 13743621 SVBACZYGSKXOSG-XAJRUKRBSA-N 377.531 5.268 30 1 GKEF CCCCCCCCCCCCCCCC[P@@](=O)(O)OC[C@H](N)C(=O)O 14236055 FZPFZLRPSWYRNN-SFHVURJKSA-N 393.505 5.082 30 1 GKEF CC(C)(CCCCCCCCCCC(C)(C)[C@H](C#N)C(=O)O)[C@H](C#N)C(=O)O 26181207 NIAQBXMWIQZEBR-QZTJIDSGSA-N 392.540 5.389 30 1 GKEF N#Cc1cccc(C(=O)Nc2cccc(-c3ccc(CN4CCCC4)cc3)c2)c1 45209849 YFJMZHRFLBPCAK-UHFFFAOYSA-N 381.479 5.073 30 1 GKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(-c4ccccc4)cc3)c2O)O1 84707994 DUZPQDSWFASJJX-GXDHUFHOSA-N 382.459 6.140 30 1 GKEF CC(C)n1ccnc1/N=C(/Nc1ccc(Cl)c(Cl)c1)N1CCCCC1 102001016 ULNNVWXVSZSSRX-UHFFFAOYSA-N 380.323 5.356 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc(SC)cc3)cc2=O)C(CC)(CC)C1=O 102003922 SFMYWFJETIUXFW-UHFFFAOYSA-N 384.497 5.348 30 1 GKEF C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(c4cncc(F)c4)=CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 141080474 LCMHTWLUWJGWQG-OVPPXDOVSA-N 377.503 5.768 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(Oc2ccccc2)c1 200828943 WWTSXWSPVJHAQK-UHFFFAOYSA-N 380.403 5.506 30 1 GKEF CCCCCCCCCCCCOCC(=O)c1nc(C(=O)OCC)cs1 217843120 ZPTHUWPMQMGZCB-UHFFFAOYSA-N 383.554 5.440 30 1 GKEF C[C@]1(C=O)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3Cc4cc(O)ccc4O[C@@]3(C)CC[C@@H]21 238743485 KIBWCMOCIQTVKZ-SFMMMLIKSA-N 396.571 5.924 30 1 GKEF Cc1cccc2c1N=C(c1c[nH]c3c(C)cccc13)/C2=N/OCc1cccc(F)c1 299867390 XWYHYUIXDGDSRD-XLVZBRSZSA-N 397.453 5.979 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2c1 587113563 VEWDPLCLKFVVNU-UHFFFAOYSA-N 399.269 5.955 30 1 GKEF CCCCCOc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1Br 587186948 BEVUYLVRQURQAE-UHFFFAOYSA-N 398.304 5.742 30 1 GKEF Cc1c(-c2c(F)cccc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625667 IQKYKYSVVJUJRQ-UHFFFAOYSA-N 395.705 6.973 30 1 GKEF CCCCCCN[C@@H](CC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905728 GDYLONFAQJANPQ-QHCPKHFHSA-N 383.963 6.369 30 1 GKEF Cc1ccnc2c1CCN[C@]2(CCCCCC#N)c1ccccc1Br 963068426 KYMGCDYASKQEAW-OAQYLSRUSA-N 398.348 5.016 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@H]1Cc2cc(C)c(C)cc2C1=O 1772657687 ASPFGIJSPMICGX-QPPBQGQZSA-N 399.534 5.476 30 1 GKEF N#Cc1ccc2[nH]c(C3CCCCC3)c([C@@H](C[N+](=O)[O-])c3cccs3)c2c1 1857560364 YDNABZMCIKOJTQ-KRWDZBQOSA-N 379.485 5.557 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356677206 KPTGMDRVLSGBME-BKBDRGLVSA-N 396.659 7.619 30 1 GKEF CC(C)(C)c1nc(NC(=O)OCc2ccc(Cl)c(Cl)c2)sc1C#N 13588554 URJVPMJXPKKSRT-UHFFFAOYSA-N 384.288 5.368 30 1 GKEF CCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(O)c1 14961120 MLHTXTSULWDPMA-UHFFFAOYSA-N 382.588 8.428 30 1 GKEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCS)CCCC(=O)O 40801529 HPFMVRXUNVBIIS-RUADBJTESA-N 378.622 7.153 30 1 GKEF CCCCCCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(Cc2ccccc2)C1=O 84671809 BSSSSHXWODSLFD-QHCPKHFHSA-N 398.934 5.648 30 1 GKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccccc2)C3)cc1 95605571 VZFGAPNRSKFJIO-HXUWFJFHSA-N 383.476 5.077 30 1 GKEF CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC 96932791 JJHKKRDXLQYDPI-UHFFFAOYSA-N 391.686 5.045 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 103520635 QRHZRXKLZBGJIC-PJCCXHTNSA-N 380.271 5.365 30 1 GKEF C=C1CCC[C@]2(C)C3=CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@H]12 257523058 QLTKBNMCVSIWGU-XKZOYBJHSA-N 394.687 8.584 30 1 GKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356442602 JJHNQAWMZPMISV-MGNIKGDXSA-N 398.631 6.344 30 1 GKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC=CC(C)(C)O 2356566154 WNZXIAXNWJEHST-MTHYNXHVSA-N 398.631 6.510 30 1 GKEF CCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 36351962 AWMHHONGKPSWSF-UHFFFAOYSA-N 375.516 5.894 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC 85836191 YQRDDYBTAIQGSK-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man CC1=CCC(C)(C)C[C@H](OC(=O)C=Cc2ccc(O)cc2)C[C@@]2(C)O[C@H]2CC1 2356411908 ASBQOKLWOWIWEO-AWRGLXIESA-N 384.516 5.411 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@]1(C)CCC(=O)C=C1C=C3 2356648791 PVOXMLZUXQNIHC-VWAATIQUSA-N 392.627 7.459 30 1 GKEF CC(C)CC[C@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356790735 FXMBKUOXWWGHBK-LJQANCHMSA-N 379.585 5.813 30 1 GKEF COC(C)(C)C1=CC=C(C)CC[C@H]2O[C@@]2(C)CCC=C(COC(C)=O)CC1 2356794818 IDBPCEQMFUEKAK-GGAORHGYSA-N 376.537 5.285 30 1 GKEF CCCCCCCCCC(=O)OCc1ccc(OCCCCCC)c(OC)c1 43014386 VUTLYBGUALWNEJ-UHFFFAOYSA-N 392.580 6.838 30 1 GKEF CCCCCCCOc1cccc(C(=O)c2c(C)c(CCC(=O)O)n(C)c2C)c1 73224208 XOUYRNIPBHDTOX-UHFFFAOYSA-N 399.531 5.239 30 1 GKEF CCCCCCCCCCSc1nc(N)nc2c1ncn2Cc1ccccc1 95602955 WMASDUZKBFIHBB-UHFFFAOYSA-N 397.592 5.690 30 1 GKEF CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1 96914356 QZKGTJRIDWIYSB-LRIXUKQVSA-N 378.553 5.220 30 1 GKEF CCCCN(CCCC)C1CSC(C#N)(c2ccc(Cl)cc2)SC1 103169083 NBEMJNSUXGJZLU-UHFFFAOYSA-N 383.026 5.767 30 1 GKEF Cc1ccnc(/N=C/[C@@H](C#N)c2nc(-c3cccc(Br)c3)cs2)c1 169691870 WJCYMWKSWGSRMO-GGPGUOJZSA-N 397.301 5.286 30 1 GKEF C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C=C/[C@@H]3CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C 238763994 XTEVJRPFNKUSAA-NIOYGUJWSA-N 386.576 5.949 30 1 GKEF Cc1cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(F)(F)F)o1 587509349 RUBMVHQDHQTPMS-FQEVSTJZSA-N 389.373 5.260 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)c2cccnc2Cl)cc1 587906343 BBNVOPMZUWWHLP-UHFFFAOYSA-N 397.261 5.049 30 1 GKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C[C@H]5CC[C@@]43C)[C@H]12 2356424991 BTRKZQSISNXUHC-VILHHPMYSA-N 398.675 7.389 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CCC[C@@]32C)C1 2356503626 NZIRCUCUDKIHHI-XYZQOTMASA-N 388.592 5.824 30 1 GKEF CCCCCCCC[C@H](CCCCC)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356579971 MEPYMUNDWAEUSB-FCHUYYIVSA-N 389.604 6.371 30 1 GKEF Oc1ccc(Cl)cc1C1=NC(/N=C\c2ccccc2)=N[C@H](c2ccccc2)C1 6514343 AFNHRZJHRPNQMW-FXONECCMSA-N 387.870 5.455 30 1 GKEF CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CO 43462871 ACEIWGYMYXVDAI-QFIPXVFZSA-N 384.649 5.464 30 1 GKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC)cn1 43599261 ZIECLTMQFCNTHH-UHFFFAOYSA-N 376.585 6.761 30 1 GKEF C=CCCCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 69058541 GWAPVSASNIVCFH-UHFFFAOYSA-N 390.612 6.497 30 1 GKEF C=CCn1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)c2ccccc21 72107214 ZOTGMQFQXGPDFN-NDENLUEZSA-N 375.859 5.287 30 1 GKEF CSc1ccc(/C(=N\OCCCN(C)C)c2cccc3ccccc23)cc1 299837998 PWIDYECUBXXMGR-WCWDXBQESA-N 378.541 5.282 30 1 GKEF C=CC[C@H](/C=C(\CC)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)CC 587818259 HGRSWWGCLNYNTQ-ZHCHSBOWSA-N 380.345 6.102 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824779 YNNDZVWBJBVYIG-QLVMHMETSA-N 396.388 6.478 30 1 GKEF N#CCCCC[C@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21 963099450 HIADZMDZJOIWFY-PGRDOPGGSA-N 383.898 5.222 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@H](OC(=O)C=C(C)C)C[C@@]12C 2356582630 QNNSDMYNEREBIR-PQUKWSIESA-N 388.592 5.990 30 1 GKEF C=C(C)c1c(OC)ccc2cc([C@H]3C[C@H]4CC[C@@H]([C@@H]3C(=O)CC)N4C)ccc12 36270700 HNDBRFIOUNWISY-MASGSYHESA-N 377.528 5.427 30 1 GKEF C[C@]1(CO)CC[C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2[C@@H]1CC#N 38424447 LBWWMMFCLYLGDH-ZKGSSEMHSA-N 375.512 5.234 30 1 GKEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2[C@H]3CC[C@@H](C3)C[C@@]12N1CCCCC1 169345566 RQLHHNKVFUWONJ-MNDDSWEKSA-N 397.562 5.841 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2ccccc2)c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c1cccc(C(F)(F)F)c1)c1ncc(-c2ccccn2)o1 14979992 MFPUQGNZBWZQII-UHFFFAOYSA-N 398.384 5.550 30 1 GKEF CC[C@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 43012053 PEHHQTTXODTRTC-DGCJBJCOSA-N 384.523 6.061 30 1 GKEF Cc1cccc(CSc2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)c1 103223182 YDRBSINVDKYSAU-UHFFFAOYSA-N 375.497 5.033 30 1 GKEF CCO/C(O)=C(C(\C)=N\Cc1ccccc1)/c1cc(O)c(Cl)c(Cl)c1O 103540800 BVLTUDOJYPZORC-UKUOEOJPSA-N 396.270 5.329 30 1 GKEF C=C(CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 141693460 JCMUAVNMHGMASN-HBEKHWMPSA-N 380.616 7.437 30 1 GKEF C=CCc1cccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c12 587030612 GKCKEQFZGALMOZ-UHFFFAOYSA-N 384.302 5.518 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356411388 NVIPKLFDPZDMAG-INBSLDCHSA-N 396.615 6.552 30 1 GKEF C[C@H]1CCC([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 2356745580 LGMIOFBBNYCMNF-OOZFBWTNSA-N 395.631 6.642 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=N)C=C(NCC(C)C)C1=O 2356868163 WYWMUKDQAWPLPW-QFCMACPASA-N 398.591 5.719 30 1 GKEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1C/C=N/OCc1ccccc1 13590017 IBLYWUZFNJUTFO-BRNOZLDUSA-N 381.545 5.060 30 1 GKEF C=C[C@@]1(C)C[C@H](/C=C(\C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 14823581 CZZAJXDYJLEVJF-VQDZCXJYSA-N 378.512 6.389 30 1 GKEF CC(C)=CCOc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1 26578334 GNOSCIFUNNHCCJ-UHFFFAOYSA-N 384.431 5.562 30 1 GKEF N#Cc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 26650823 UEQSTADAVQNNDM-NRFANRHFSA-N 393.277 5.694 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1Oc1ccc(C#N)cc1)CC2=O 587467565 FBYVGEYPSCBOQT-XMMPIXPASA-N 399.446 5.715 30 1 GKEF C=CCOc1cc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587510232 XQTCMEHMSDGSIT-HXUWFJFHSA-N 398.886 5.499 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ccc(Cl)cc1 587901602 KHGYGVGKVPWOMB-UHFFFAOYSA-N 396.273 5.654 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(Cl)c1 587902129 LCRLQXNPKKEVJW-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3c(C)cccn3c2C=O)cc1 587906938 ZTSXPFCEIWIXRS-UHFFFAOYSA-N 399.877 5.789 30 1 GKEF N#CC[C@]1(c2sccc2-n2cccc2)NCCc2c(Cl)cc(Cl)cc21 963118307 FKMRGQFQHLGBNK-IBGZPJMESA-N 388.323 5.149 30 1 GKEF C[C@]1([C@@H]2C[C@@H](N)c3ccccc32)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963201030 FRRFMXNJGLOMDW-JVYGEBFASA-N 393.534 5.212 30 1 GKEF CCCCCCCCC=CCCCCCCCCCCCC(=O)CC(C)=O 2356285449 MDFRVEWZNNVTRI-UHFFFAOYSA-N 378.641 8.133 30 1 GKEF C=C(C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@@H]1O 2356406215 QDIVBOSSFQXZDN-OYRHQHFDSA-N 386.576 5.609 30 1 GKEF Cc1nc2ccccc2c(/N=C(/Nc2nccs2)NC2CCCCC2)c1Cl 26156409 FXUAFSLXRTYQHP-UHFFFAOYSA-N 399.951 5.675 30 1 GKEF N#Cc1c(-c2ccc(Oc3ccccc3)cc2)ccn2c(CC(F)(F)F)cnc12 45386067 XUEKGQFKNRTPSP-UHFFFAOYSA-N 393.368 5.770 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N(C)CCC[N+](C)(C)CC 96906284 YSCFHUKEOCPVNZ-UHFFFAOYSA-N 383.685 6.413 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(O)C1=O 135970427 JUSMPONINWOSBL-KTKRTIGZSA-N 376.537 6.430 30 1 GKEF CCCCCCCCCCCCCCCCNc1nc(C)c(O)c(C)c1C 143906464 LHIZULQCOVSZDC-UHFFFAOYSA-N 376.629 7.606 30 1 GKEF Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccc(N)cc3)c2)cc1 169718004 UNLUCYDTGOJGJQ-YADHBBJMSA-N 387.508 5.036 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)cc1C 587900889 RQXMSLGLRZJUEL-UHFFFAOYSA-N 381.903 5.119 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587965721 DAKCAQYYBMVVTK-SREVYHEPSA-N 375.653 5.183 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@]1(O)CC=CC(=O)C1 2356375063 OGJWELYDXLNQIV-RUZDIDTESA-N 378.641 7.678 30 1 GKEF CC(C)C(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356447789 FFSLFGDAYRVXAQ-IPIKBYRMSA-N 398.631 6.632 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)C[C@@H]1OCC 2356545645 WMCFQVVNOGHBSE-SVBPBHIXSA-N 384.648 8.503 30 1 GKEF CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)C=Cc3ccc(O)cc3)c(O)cc2O1 2356562842 GNSKDNKVOSRHRE-RUZDIDTESA-N 390.479 5.905 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)C1=CS[C@H]2CC(=O)N12 43382047 VWMDUBJGANMPCV-NRFANRHFSA-N 395.609 6.158 30 1 GKEF Cc1n([C@@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccccc1 96915322 ZQPBQXAENMJPOH-SFHVURJKSA-N 395.482 5.476 30 1 GKEF C[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 103282874 KCMBZZIDKUGKLJ-MUEPLJGCSA-N 384.523 6.013 30 1 GKEF CCCCCCCCCc1nc2cccc3c2c(c1CCCCCCCC)CC3 587212458 AKYXZVAHPRRGGA-UHFFFAOYSA-N 393.659 8.530 30 1 GKEF CC(C)CNc1ccc2c(NCC(C)C)c(C#N)c3nc4ccccc4n3c2c1 1772655587 QNXRUJKEZWZKTI-UHFFFAOYSA-N 385.515 5.648 30 1 GKEF 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386.401 5.714 30 1 GKEF CCCCCCCCCCCC[C@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O 103191320 YUURHBVLCXLQGU-PKTZIBPZSA-N 393.612 5.650 30 1 GKEF C=C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC 137576109 SUKGHHZYOKXZRR-AHNWSOEBSA-N 396.659 7.331 30 1 GKEF C=C[C@H](C)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](C)[C@H]21 255193500 AJCUWDKHNSBHGJ-JJMSPKKPSA-N 398.675 7.267 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc(I)cc3)[nH]c12 587624562 LVLIFHSWXWYAEM-UHFFFAOYSA-N 392.627 5.273 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)cc1NC(=O)OC(C)(C)C 587900830 RAECXUKXVGNELI-UHFFFAOYSA-N 385.891 5.712 30 1 GKEF CC#CCCCCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587956925 MERLXAJDLASVNA-UHFFFAOYSA-N 378.270 5.140 30 1 GKEF CCCCCCCOc1cccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccccc2)c1 1857743639 WPQNFAGKUIJMHQ-LADGPHEKSA-N 380.528 5.610 30 1 GKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OCC(C)=CC 2356433052 VACIGXFHCWGMIF-GLRVBFONSA-N 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C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@@]2(C1CCCCC1)[C@H](N)C=O 2356604269 WEJZVJWSUUPTEU-CQLWXYTASA-N 383.620 5.898 30 1 GKEF COc1ccc(N=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O 38897178 CETOZTHGAXAAPH-UHFFFAOYSA-N 398.245 5.421 30 1 GKEF FC(F)(F)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910318 OMKMPOOYCMXKNJ-FQEVSTJZSA-N 394.437 5.231 30 1 GKEF N#Cc1cccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)c1 587513072 AMQBFTFJCWRWNC-XMMPIXPASA-N 380.447 5.206 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(O)c1F 587916692 SJDVSZZPBPSOEM-UHFFFAOYSA-N 382.818 5.172 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(-c3ccc(F)cc3)no2)o1 587916728 PLOKZVZLYCWLGV-UHFFFAOYSA-N 394.789 5.198 30 1 GKEF CC/C(=C\c1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1Br 653912215 RQPFHUOFFGHZSX-QQFPHPJOSA-N 375.693 6.178 30 1 GKEF CC1=CC(=O)[C@H]2C(C)=CC[C@H]3[C@@]4(CC[C@]3(C)C[C@H]12)O[C@@H](/C=C(\C)CO)C[C@@H]4C 1857534347 PHQVUIFBPMYMSK-XBRCHFDNSA-N 384.560 5.007 30 1 GKEF C=C(C)C(=O)O[C@@H]1CC[C@](C)(C(=O)O)[C@@H]2CC[C@@]34CC(=C)[C@@H](CC[C@@H]3[C@@]12C)C4 2356613842 ZPBDKKFMYDEJIT-LNCNOFJKSA-N 386.532 5.138 30 1 GKEF C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1cc(C(F)(F)F)ccc1Cl 64510657 KOUDOEGPWHCGGQ-UHFFFAOYSA-N 391.776 5.419 30 1 GKEF O=C(/C(=C\c1ccc(O)cc1)SCc1ccc(F)cc1)c1ccc(Cl)cc1 64553047 PMAAWZWITBWRCQ-FYJGNVAPSA-N 398.886 6.342 30 1 GKEF CC1=C2C[C@]34CC[C@H]5CCCC[C@]3(CC#CC[C@@H]3CCC[C@@]36CN6C4)[C@@]25CC1 85548188 ZBMKLGHAVKTDIG-DWDJMIJKSA-N 375.600 6.095 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O 169621839 ZGKCSVQTKVOXKZ-DQEYMECFSA-N 396.700 9.165 30 1 GKEF N#CCC[C@H](Oc1cc(OCc2ccccc2)ccc1C(=O)O)c1ccccc1 207471163 VHKPWZAMTGZDHP-QFIPXVFZSA-N 387.435 5.388 30 1 GKEF CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3cccs3)C[C@]21C 253693081 VFCFGASNAQCDPX-PMJWCSBISA-N 392.564 5.402 30 1 GKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=CC=CC[C@]4(C)[C@H]3CC[C@]12C 254005235 UGJGECKMPYYWIT-QUMFBGKASA-N 397.647 7.634 30 1 GKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587109754 UCIPVVKCHJZLDD-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF CCCCCCCCOC(=O)C[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587477445 CKTSARCXAXCWBN-QHCPKHFHSA-N 390.520 5.362 30 1 GKEF CCCCCCCCOc1ccc([C@@]2(C)NCCc3ccc(F)c(C)c32)cc1 962150344 ZCJUKZOAESNNJI-RUZDIDTESA-N 383.551 6.283 30 1 GKEF N#CC[C@]1(c2cc3cccnc3s2)NCCc2cccc(-c3ccccc3)c21 962667539 NEGBJHJPGZPKLA-XMMPIXPASA-N 381.504 5.266 30 1 GKEF Cc1cc(N/C(=N/[C@H]2CCC[C@@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 26157012 VOMKUDXPYCVXAU-KYJSFNMBSA-N 393.560 5.704 30 1 GKEF CN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1 43012895 MHWIIBMSJMQNBN-HNNXBMFYSA-N 394.733 5.229 30 1 GKEF COc1ccc(O)c(-c2csc(N/N=C/c3ccc4ccccc4c3)n2)c1 95592405 LWUVMZHUZYASMO-WSDLNYQXSA-N 375.453 5.124 30 1 GKEF CC1(C)OB(c2ccc(/C=C\c3cc(Cl)cc(Cl)c3)cc2)OC1(C)C 195361349 QQAGHMVHZOMHPO-WAYWQWQTSA-N 375.104 5.463 30 1 GKEF C[C@@]12CC[C@@H]3[C@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253633290 KIOCIZQSIWLMRI-ZGYMVXQNSA-N 389.539 5.059 30 1 GKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cccc(C#N)c2[nH]1 587068630 BJLHHHSXIVVKBB-UDTIMXDYSA-N 382.294 6.107 30 1 GKEF C[C@]1(c2cccc(N=[N+]=[N-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330862 CBXZTPSMRTYSHY-IFMALSPDSA-N 389.386 5.747 30 1 GKEF C[C@@]1(c2ccccc2N=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341614 ZENLMICSUXGDQA-IRLDBZIGSA-N 389.386 5.747 30 1 GKEF CCCCCCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587439622 BUFVHMGZWUXRFC-PXDATVDWSA-N 394.511 5.923 30 1 GKEF CCCCCCCc1[nH]c2ccc([C@H](C)CC)cc2c1C(=O)N[C@H]1CCOC1=O 587641018 DFYKFXHBGAMOQI-IERDGZPVSA-N 398.547 5.240 30 1 GKEF COc1cc(C=CC(=O)CC(=O)CCCCCCCCCC(C)C)ccc1O 2356355617 UXCSFMQAMIGSLO-UHFFFAOYSA-N 388.548 6.109 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C(C[C@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]32)=CC1=O 2356407542 DTJUNPJMMRVEIX-DNXKRFOBSA-N 397.603 5.773 30 1 GKEF CC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO 14592772 PQJKCAKDOAODCG-YEDKSTMZSA-N 388.636 6.410 30 1 GKEF C=C(C)[C@H]1C[C@@H](c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1 14638117 AUUIZUXRGRVPCU-JSGCOSHPSA-N 380.440 5.159 30 1 GKEF biogenic CC1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 49034318 SIQHAUVZUFAKLA-HCLOSCIASA-N 389.326 5.872 30 1 GKEF CCCCCCCCc1ccc([C@H]2CC[C@H](NCc3ccncc3)CC2)cc1 102931265 CUFORMPHHYZQMI-WMPKNSHKSA-N 378.604 6.801 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2C(F)(F)F)/C1=C(\O)OC(C)C 103993607 PLKZPJCRJXFXHC-GMQRBVGNSA-N 393.405 5.465 30 1 GKEF O=C1C[C@H](c2ccc(C#Cc3ccccc3)cc2)Oc2c1ccc1c2CCCC1 587520967 BLMVLUWRNMENMV-AREMUKBSSA-N 378.471 5.672 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1Cl 587878630 NCKWDYDQYRRDLQ-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)cccc1C(F)(F)F 587913669 BNCVCJJFFZFXNG-UHFFFAOYSA-N 378.699 5.786 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(Oc2ccc(F)cc2)c1 587916027 APMZYDMTDPHEFB-UHFFFAOYSA-N 396.801 5.378 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 587967465 NYJOFRLTTOUCPW-SREVYHEPSA-N 375.653 5.183 30 1 GKEF Cc1cc(C)c(Oc2cc(NCC3CC3)nc(Nc3ccc(C#N)cc3)c2)c(C)c1 653703175 ISYIMSLHUDZOJE-UHFFFAOYSA-N 398.510 6.236 30 1 GKEF C(=N/Nc1ccccc1)\c1ccc(-c2cccc(/C=N/Nc3ccccc3)c2)cc1 1857568680 DUIITMIURBLYRL-MKYUKRCKSA-N 390.490 6.246 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@@H](CC[C@@H](O)C(=C)CCC=C(C)CCC=C(C)C)CO1 2356505348 BEXXZLMMUYOWJQ-ZLNRFVROSA-N 390.564 5.593 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C(CCOC(C)=O)COC(C)=O 2356573850 CCZFRRDGJIMVHP-QMTRIVCPSA-N 390.564 5.618 30 1 GKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2(C1CCCCC1)[C@H](N)C=O 2356604270 WEJZVJWSUUPTEU-MCQRXKBZSA-N 383.620 5.898 30 1 GKEF C[C@@H](NC(=O)c1ccccc1/N=C/c1cccc2ccccc12)c1ccccc1 13676836 SYHTVRDIFOPKDP-RTMGKINMSA-N 378.475 6.081 30 1 GKEF Cc1ccc(/C(=N/O)NCC2CCCCC2)c(Oc2ccc3ccccc3c2)n1 72182977 RYNFIWMITFBAPU-UHFFFAOYSA-N 389.499 5.641 30 1 GKEF CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(Cl)cc34)ccc21 95576010 ABZDZJCXZAOMMJ-UXBLZVDNSA-N 391.942 7.066 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CC 138519292 JNZLCLJYXZZJEX-SXOMAYOGSA-N 380.745 10.491 30 1 GKEF CCCCCCCCCCC[C@@H]1O[C@H]1CCCOc1ccc(C(=O)O)cc1 169344870 OIHAYGJZGHIJTG-VXKWHMMOSA-N 376.537 6.232 30 1 GKEF CCCCCCCCCC[C@H](O)CCCCCCCCCCCCCCCO 238746466 XADPVYYJOOUMTA-SANMLTNESA-N 398.716 8.332 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](C)[C@@H](C)O 238768206 KQVDUNREWFALRW-NKFQCGAQSA-N 382.629 7.117 30 1 GKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 255200684 BPAINMSLWPFYPI-IBQKBBMSSA-N 398.631 6.488 30 1 GKEF CCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587478036 AOZVKJYUYLVKBQ-SANMLTNESA-N 394.555 6.956 30 1 GKEF Cc1c(-c2c(F)cccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626078 QKBGSHKZMOXYAX-UHFFFAOYSA-N 379.250 6.459 30 1 GKEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(N=[N+]=[N-])cc1 587862922 LLMVLQFZOTULSL-UHFFFAOYSA-N 387.321 5.208 30 1 GKEF COc1cc(/C=C2\CCC/C(=C\c3cccc(Cl)c3Cl)C2=O)ccc1O 653768394 ZHPATGNQYGIYMS-NCZFFCEISA-N 389.278 5.928 30 1 GKEF CC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)c3c(c2O1)C=CC(C)(C)O3 2356558169 NWYOEMWUFSHXQG-UHFFFAOYSA-N 388.463 5.657 30 1 GKEF O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc(Cl)cc2)C1 36388364 DAIAWRGULCAQJE-LJQANCHMSA-N 376.858 6.676 30 3 GKEF O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 28521809 ZEAOKRUZQMKEKR-OVCLIPMQSA-N 376.843 5.880 30 1 GKEF COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccccc2Cl)c(OC)c1 49803700 BHQGQOGLFLIOEC-PLDLVWSBSA-N 379.239 5.082 30 1 GKEF C[C@H](CSc1ccc(F)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587169963 GPFMNDLRXXDAKI-SNVBAGLBSA-N 379.382 5.488 30 1 GKEF C[C@]1(c2ccc(N=[N+]=[N-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337993 QDVFXAAZMCHIMD-RBBKRZOGSA-N 389.386 5.747 30 1 GKEF C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613286 NVGHBZSBNOEJEZ-TUAQQPIHSA-N 398.524 5.237 30 1 GKEF C=C(C)COc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790670 HGEOBYAJXMDVDK-RNODOKPDSA-N 390.296 5.167 30 1 GKEF C=CCCCCCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822102 ZZPJGMPVWKWXCM-QRWLVFNGSA-N 382.361 6.470 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccn2cc(-c3ccc(F)cc3)nc2c1 587916556 MNCJXGLIPSOILG-UHFFFAOYSA-N 376.818 5.202 30 1 GKEF C=C(CCC=C(C)C)[C@H](O)CCC(C)=CCC[C@@H]1CC[C@H](C(=C)C(=O)O)OC1 2356619613 LSEUQFKKAKSPKI-DNVJHFABSA-N 390.564 5.593 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(C)C 2356654199 WURDLURTNDQONP-UDNXNTPCSA-N 380.616 7.493 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)O 2356861727 UMOAAMQGRRCHPA-JOCHJYFZSA-N 395.628 6.639 30 1 GKEF CCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2ccccc2)cc1 43422695 QZIZQCRZANAJEQ-XUTLUUPISA-N 380.528 6.573 30 1 GKEF CCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1 43482115 YIVJZHFELAGONP-UHFFFAOYSA-N 393.724 6.934 30 1 GKEF CCCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 64560217 VRSYFGNXHFZFQC-GOTSBHOMSA-N 383.963 7.099 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 103284990 XRUMADXUPTWFSN-PJEUHKSVSA-N 398.550 6.404 30 1 GKEF Cc1cccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)c1 169718035 IQEXWHDHCBSLNK-DENIHFKCSA-N 387.508 5.036 30 1 GKEF CCCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 299854691 AKNPAZKGOWWPLZ-UHFFFAOYSA-N 392.580 6.440 30 1 GKEF Cc1ccc(-c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1C#N 587189056 YABVTGKWFUCIDY-UHFFFAOYSA-N 398.304 5.597 30 1 GKEF C[C@H](S)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379620 YYRJHQMACFCSFK-RUGFAHKUSA-N 394.467 5.104 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1COc1cccc(C(=O)O)c1 587901412 BINCPFDITSVFIK-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C 653861709 DLOISVSELWQCAB-NRFANRHFSA-N 397.600 5.652 30 1 GKEF N#CC[C@@]1(c2cc(F)ccc2Cl)NCCc2cccc(-c3ccccc3)c21 962662944 GLIJSSHRIPRQSU-QHCPKHFHSA-N 376.862 5.449 30 1 GKEF CCCCCCCCCCCC[C@@H]1c2cccc(Br)c2CCN1C 963270577 PPBUFDCRAMNLJF-JOCHJYFZSA-N 394.441 7.289 30 1 GKEF CCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1OCC 1857567631 FDJKOZPXIZQOQD-GHRIWEEISA-N 375.468 5.486 30 1 GKEF C=CCCC=CC=C(C)C[C@H](C)C=CC=CC[C@@H]1O[C@](C)(O)[C@H](C)[C@H](O)[C@@H]1C 2356578478 SWUALYMOWVVPCX-QRCODTGVSA-N 388.592 5.724 30 1 GKEF CC[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 58593623 PEHHQTTXODTRTC-UURLEKIBSA-N 384.523 6.061 30 1 GKEF CCCCCCCCCCC[C@H](O)C[C@H](O)/C=C/CCCCCCCC(=O)O 85638077 AKVZFALHMAASOY-NQWVBACPSA-N 398.628 6.391 30 1 GKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)C=C[C@@H]4[C@@]3(C)[C@@H](O)C[C@H]21 255286495 YYYDEEUGLXOKML-ZWSLWUGUSA-N 382.588 5.708 30 1 GKEF C=CCC(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772582932 PDWAVFOWGWTBEZ-NTCAYCPXSA-N 395.462 6.040 30 1 GKEF CC1=C[C@H](c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O)[C@@H](C(C)C)CC1 2356493640 AFJBDWHCOLAFQN-MOPGFXCFSA-N 392.495 5.795 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H]2C=COC(=O)C=C(C)C)[C@@H](CC(C)=O)OC1 2356538463 FJVYVOXCOKDRON-AYKVFXROSA-N 398.543 5.313 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)[C@H](C)C[C@@H](C)CC 2356632767 SAGGQHAINZRITL-PKICCIJUSA-N 388.592 6.287 30 1 GKEF CCCSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 28948301 RSSYYGWCIQMTMN-JZJYNLBNSA-N 380.648 6.301 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1OC 36349522 FJERHVLKBNIHDM-ZHACJKMWSA-N 387.608 7.671 30 1 GKEF C[C@@H](C(=O)Nc1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95577069 ZGCMYXZRUAUAGI-OVKKOYPGSA-N 394.474 6.038 30 1 GKEF COc1ccc(/N=N/c2cc(/C=N/Cc3ccccc3)c(O)c(OC)c2)cc1 103214399 AMSWRDLDOQJJBK-DPWLSMTKSA-N 375.428 5.444 30 1 GKEF CC(C)[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197917 QDWGHHDGPXRORJ-OAHLLOKOSA-N 396.413 5.017 30 1 GKEF C=C1CC([C@@]2(C3CCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587356432 QJNPAVLJEXLWPQ-LADGPHEKSA-N 378.443 5.395 30 1 GKEF CCCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821804 XUBCZAIFOAVPDR-JUOIPOFTSA-N 396.388 6.860 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)(C)C)c1 587904445 MEEAVOYQHVPYBL-UHFFFAOYSA-N 377.709 5.808 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)C=C(C)C(=O)C(C)=C[C@@H](C)CC 2356582430 HUBNTOCYINXDKX-JKSBSHDWSA-N 386.576 6.207 30 1 GKEF CC(=Nc1cccc(Cl)c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356866916 VPGKXRGYANHTKO-UHFFFAOYSA-N 388.854 5.490 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)C2=CC[C@@H]1C3 45366804 WGZGXJSIZFDSRV-PMYXRNIASA-N 390.567 6.619 30 1 GKEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccc(C(C)C)cc2)=C(C)C1=O 100822479 FBCZUYPADSNLED-NRFANRHFSA-N 396.527 5.733 30 1 GKEF C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 140274596 CYMJAMYRLIVQLM-DPDMALBLSA-N 394.467 5.423 30 1 GKEF C=C(CC)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257448281 ISKQSLVNVQFKAW-HFTGCAPLSA-N 398.675 7.987 30 1 GKEF endogenous,in-man CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc(N(C)C)cc1 473248449 OFHCBEVFAYMYJO-OAQYLSRUSA-N 377.513 5.029 30 1 GKEF CCCCCCCCOc1cc2nc([C@@H]3CCOC3)[nH]c2cc1Br 586912040 OVGGYDPEDZFZTC-CQSZACIVSA-N 395.341 5.569 30 1 GKEF N#Cc1ccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c1 586999087 VDTREDOBNUNXLV-JXMROGBWSA-N 390.240 5.627 30 1 GKEF C=CCOc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 587096301 CDIWFZSYMOYGRY-UHFFFAOYSA-N 377.443 5.986 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587747920 SULVMLRNXFQDRY-DYZYQPBXSA-N 375.245 5.328 30 1 GKEF CCCCCCCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813223 NITWFWZLYBCWNO-YWZLYKJASA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnc(NC2CCCCC2)c(Cl)c1 587909304 OMQBRFULIHOYRJ-UHFFFAOYSA-N 375.299 5.541 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)CCC=C(C)C 653731231 PJUXPEZWMBKCQS-FTXPHJNYSA-N 385.378 8.612 30 1 GKEF CC(C)=CCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)c(O)c1 1772629299 VHUOIQSCCQRVNY-RMKNXTFCSA-N 387.273 5.396 30 1 GKEF C[C@H](CCC=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356643602 YJDGUMINSRNRRX-MMICYTDFSA-N 398.631 6.610 30 1 GKEF CC(C)c1ccc(Nc2cc(/C(O)=N/Cc3cccnc3)c3ccccc3n2)cc1 4911544 QPJBAYZBZMTCFZ-UHFFFAOYSA-N 396.494 6.002 30 1 GKEF CCCCCCCCCCCCCC[C@H](CNCC)NC(=O)OC(C)(C)C 38152007 DXLPUAFXMFCWAA-OAQYLSRUSA-N 384.649 6.580 30 1 GKEF CCCCCCCCCCC[C@H](CCOc1ccc(C(=O)O)cc1)N=[N+]=[N-] 169347664 CHLNBUAHWWAENI-LJQANCHMSA-N 375.513 6.754 30 1 GKEF N#Cc1nc(Cl)cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12 587063454 VOTFYYNMUHHLAQ-UHFFFAOYSA-N 379.250 5.394 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1 587905824 JQZFOEPALXRVRS-OAHLLOKOSA-N 385.891 5.334 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2)cc1C(F)(F)F 587914028 TUZKEOKAFAYQEE-UHFFFAOYSA-N 379.809 5.367 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 6357699 SLQKYSPHBZMASJ-GVMUJBRCSA-N 398.675 7.699 30 1 GKEF C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27420913 HLKHRSCVXCUAHH-OZQBPADRSA-N 382.544 5.357 30 1 GKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccc(C)cc2)C3)cc1 95603826 CNRGGUOFWBYICH-NRFANRHFSA-N 397.503 5.386 30 1 GKEF O=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(-c4ccccc4)s3)o2)c1 96272564 OFRRDAXOFBKMAG-FSJBWODESA-N 389.436 5.214 30 1 GKEF CCCCCCCCC[C@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299840892 WOUJOQDEUPRMRS-KRWDZBQOSA-N 394.508 5.127 30 1 GKEF Cc1c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166257 WFZNYSFSXGUCNJ-UHFFFAOYSA-N 398.363 5.573 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)nc3)c(-c3cccc(C#N)c3)c2c1 587642657 UHUILAIRJHKKHT-HNNXBMFYSA-N 385.898 6.935 30 1 GKEF CCCCCCCCNC(=S)n1nc(-c2cccc(F)c2)cc1OCC 587871842 DSOOZGVTZKDMHU-UHFFFAOYSA-N 377.529 5.171 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1OCCOCc1ccccc1 587902237 ARLYHBJQKKJXAN-UHFFFAOYSA-N 392.882 5.344 30 1 GKEF C[C@H](C=CCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356800039 PPTZQYHPGFMZNH-LUAHOJJDSA-N 398.631 6.488 30 1 GKEF CCCC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40864605 HKUPNXCAYHRNIK-LOPIXXQXSA-N 399.491 5.085 30 1 GKEF CCCCCCCCCCCCC/C=C(/COCC[N+](C)(C)C)OC(C)=O 73331527 DZLDIUUZEFZTSI-NKFKGCMQSA-N 384.625 5.857 30 1 GKEF S=C(/N=C(\Nc1ccccc1)c1cccc2ccccc12)NCc1cccnc1 84635243 OEOLXPHLAMDYTR-UHFFFAOYSA-N 396.519 5.168 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)CCC 86040183 IYLKIYDSYKTDKK-VWLOTQADSA-N 382.673 8.148 30 1 GKEF endogenous,in-man CN1CCC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1 95592412 GLOCWSIKMOJBDR-FZJZADEZSA-N 393.314 5.017 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 103915262 PSCXVCWOJNTDLL-RHAKOUJHSA-N 399.537 5.575 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccc(Br)cc1 299823902 BYGLQZRVIDBAGE-CYBMUJFWSA-N 375.287 5.458 30 1 GKEF CCCc1c(O)ccc2c1O[C@H](c1ccccc1Oc1ccc(C#N)cc1)CC2=O 587467559 FBYVGEYPSCBOQT-DEOSSOPVSA-N 399.446 5.715 30 1 GKEF C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613283 NVGHBZSBNOEJEZ-HHYGYBFDSA-N 398.524 5.237 30 1 GKEF O=C(c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C1CC1 587626497 VOOJJRCSFHLYOB-UHFFFAOYSA-N 389.217 5.817 30 1 GKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)c(Cl)c1 587864626 QCKUJPZKRSBMSE-UHFFFAOYSA-N 391.780 5.482 30 1 GKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2c1 587887903 DWWVDAZMLJJTHV-UHFFFAOYSA-N 382.290 5.165 30 1 GKEF C=C1CCC=C2CCC3=C(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@H]3[C@H]1C2 2356458754 SGKKDNJZUZDHLL-CUQKQMDZSA-N 382.588 6.941 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(=CC(C)C)NC1=O 2356475880 TXVWNUBEANXHMB-QEMFQZTESA-N 395.587 5.753 30 1 GKEF Cc1cccc(-c2nc(C=CC(=O)c3ccccc3Br)cs2)c1 2356723184 ARWZFOSNQDEJFO-UHFFFAOYSA-N 384.298 5.777 30 1 GKEF CCCCC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1 13674273 XQJJPORTUWZGIY-UHFFFAOYSA-N 390.571 5.294 30 1 GKEF N#Cc1c(/N=C\c2ccc(-c3ccccc3C(=O)O)o2)sc2c1CCCC2 15979412 PXBBOCOIIMEWCS-FMCGGJTJSA-N 376.437 5.207 30 1 GKEF CC(C)Cc1ccc([C@@H](C)/C(O)=N/S(=O)(=O)Cc2ccc(Cl)cc2)cc1 28472798 VJUDZZGATWFQDY-OAHLLOKOSA-N 393.936 5.129 30 1 GKEF CCCCCCCCCCCCCCOC(=O)CC[C@@]1(CO)CCC(=O)O1 34800474 WCSWZKUJOUFGOQ-QFIPXVFZSA-N 384.557 5.079 30 1 GKEF CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2C(=N)N)cc1 68249031 DHYWGRWKWDDFMU-QFIPXVFZSA-N 385.596 5.691 30 1 GKEF CCCCCCCCCCSc1ncnc2c1ncn2C1CCCCCC1 95603229 QJSUFAXUQBCGKQ-UHFFFAOYSA-N 388.625 6.954 30 1 GKEF CCCCCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NCCO 231934769 PWFASAMMYCXTMG-PPDQLEQOSA-N 389.624 6.411 30 1 GKEF CCCCOc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1Br 587188327 PSVXWVXUTZJCDJ-UHFFFAOYSA-N 384.277 5.351 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(N(C)C(=O)OC(C)(C)C)ccc1C 587901760 RBMJBPVLQIIIJI-UHFFFAOYSA-N 385.891 5.428 30 1 GKEF C=CCOc1ccc(OCC=C)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587946033 RMWYQEADZKCWOG-HXUWFJFHSA-N 381.447 5.572 30 1 GKEF COc1ccc(/C=C2\C[C@H](C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772635705 PCYFNMVORHASPT-OOFFCJDMSA-N 396.918 5.530 30 1 GKEF C=C1CC[C@](C)([C@H](C)CC(C)=O)[C@]12CCC1=C2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356429243 PFCNVQZQCYFITI-BBWXTUNZSA-N 396.615 6.840 30 1 GKEF CC(=O)C=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356564600 VNMPOZPBVKWCQF-CPKMAIDHSA-N 384.604 6.098 30 1 GKEF CC(C)(C)c1cc(C(=O)/C=C/c2ccc3c(c2)CCO3)cc(C(C)(C)C)c1O 5950606 TTZUNXXUKDXXRF-VQHVLOKHSA-N 378.512 5.818 30 1 GKEF CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)S/C1=N\c1cccc(C(=O)O)c1 8227360 SPOLWNWHLJVEIY-WXUMLGSOSA-N 394.496 5.132 30 1 GKEF COc1ccc2cc(-c3cc4cc([C@@H](C)N(O)C(C)=O)ccc4o3)ccc2c1 13738948 LWSNDAYNVFVPSH-CQSZACIVSA-N 375.424 5.560 30 1 GKEF COc1cc2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2cc1OC 29209772 NJEBRFASOLRWQH-UHFFFAOYSA-N 396.450 5.611 30 1 GKEF CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21 49775340 MBFCSZHWXHFCGE-UHFFFAOYSA-N 395.499 6.039 30 1 GKEF O=C(CCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1 64512907 ZFNJNMMAWKCMMY-UHFFFAOYSA-N 398.487 5.648 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72101181 LHIKUNLNNUPGNY-BZZOAKBMSA-N 375.472 5.285 30 1 GKEF C=CCc1cc(NC(C)=O)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 84741553 IXYOQOMIUFMLJQ-BRAPJGFWSA-N 395.587 7.172 30 1 GKEF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 238734133 ZRFXVBIFXLTLSA-YNLUNMPQSA-N 396.659 7.763 30 1 GKEF N#Cc1ccccc1SCc1nc2cc(Cl)cc(Br)c2[nH]1 586965173 SUVZLTMUYVWPFO-UHFFFAOYSA-N 378.682 5.143 30 1 GKEF C=CCc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1O 586991316 MRFLZKMEPBXASS-UHFFFAOYSA-N 379.415 5.253 30 1 GKEF C=CCc1cccc2nc([C@@H]3CC(=O)N(CC)[C@H]3c3ccccc3Cl)[nH]c12 587061969 QNPDTUWAJKBERP-IERDGZPVSA-N 379.891 5.022 30 1 GKEF N#Cc1nc(Cl)cc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c12 587129595 YIIFRKZAIXFQRS-UHFFFAOYSA-N 387.802 5.211 30 1 GKEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587189479 CFSKDPNTWOBNSP-AWEZNQCLSA-N 396.475 5.851 30 1 GKEF CCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604255 VLRVRBRWYCTABB-RBBKRZOGSA-N 382.500 6.253 30 1 GKEF N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2ccc(F)c(Cl)c12 587628905 UOGCAFMTBLNFBO-UHFFFAOYSA-N 389.611 6.008 30 1 GKEF CCCCCCCCCCOc1cc(OC)c(Br)cc1C(C)=O 1772602091 YYTRAIGVJLABNO-UHFFFAOYSA-N 385.342 6.180 30 1 GKEF CCCC(=NOC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772651530 YFSUKVVBOBNFRJ-QLBJFCOMSA-N 399.575 6.056 30 1 GKEF C=C(CC=C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@@]12C)C(C)C 2356672501 MGUPDIUDFLRFKN-JLTIEQHGSA-N 398.631 6.057 30 1 GKEF COc1cccc(/N=C/c2cc3cc(Br)ccc3nc2Cl)c1 1660487 XRCTWBYZTMBTQR-KEBDBYFISA-N 375.653 5.410 30 1 GKEF N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCC3)c2n1 40422463 GNUIBNJYDZYURK-UHFFFAOYSA-N 392.934 5.908 30 1 GKEF C=C(c1ccccc1)[C@@]12C[C@@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1 71330479 BISTUQHMVLSHNR-NSVAZKTRSA-N 386.579 7.285 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2)cc1C 72183780 TYKNEKZJWMREDK-UHFFFAOYSA-N 393.512 5.138 30 1 GKEF Cc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)cc1 73157882 SRSJMKFGPKOKJJ-GIDUJCDVSA-N 390.870 6.189 30 1 GKEF CC1=C2CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC/C1=N\O 141117437 SMGPYVBOEYPOST-UMXDAQROSA-N 376.544 6.258 30 1 GKEF Fc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1Br 586901983 ROKQKGBSTPXUQM-UHFFFAOYSA-N 381.204 5.124 30 1 GKEF Cc1ccc(-n2c(C)cc(-c3[nH]c4ccc(F)c(Cl)c4c3C#N)c2C)cc1C 587631582 PSADYRDBOZQWJV-UHFFFAOYSA-N 391.877 6.523 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2cccc(C=O)c2)cc1 587905765 HPGQBXWHQCPQMZ-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF c1ccc(-c2ccc(/N=C3\CCC[C@@H]4[C@H]5CCCN6CCC[C@@H](CN34)[C@@H]56)cc2)cc1 1911583383 MPXZDKAUABMFJK-PJJBJQEYSA-N 399.582 5.742 30 1 GKEF CCCCCC/C=C/CCCCCCCC(=O)c1coc2cc(C#N)ccc12 587278455 HEGRYXSIWAGSQB-BQYQJAHWSA-N 379.544 7.744 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)(C)C)cc1F 587915337 LEHRKLWWBLEQPS-UHFFFAOYSA-N 376.815 5.006 30 1 GKEF CCc1cc2c(cc1-c1cccnc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653792882 IBQVFDQJNHBLMV-UHFFFAOYSA-N 391.474 5.534 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCCC2)o1 963182795 ADIWSEFDCJTUKK-WIOPSUGQSA-N 383.495 5.092 30 1 GKEF CCCCCCCCC[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963185023 DNHQWOSBOTXYPJ-KAYWLYCHSA-N 388.599 7.165 30 1 GKEF CCCCCCCc1ccc(NC2=C(Cl)C(=O)c3ncccc3C2=O)cc1 1857581115 UVHCASBHNNKQBL-UHFFFAOYSA-N 382.891 5.536 30 1 GKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C=Cc3ccc(OC)cc3)[C@H]12 2356432904 PIGCDLQMEKUJAC-DDKRZIBASA-N 382.544 6.049 30 1 GKEF C=C1[C@@H](CCC(C)=CC(=O)O)[C@]2(C)CCC[C@@](C)(CCC=C(C)C)[C@H]2C[C@H]1O 2356468021 OGZHFNOXLOPUNW-ZHVUWXLNSA-N 388.592 6.294 30 1 GKEF N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(Cl)cc1 20094489 WNMVPRBQCAQAFO-UHFFFAOYSA-N 376.872 5.020 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC1CCCCC1 26404332 QLJSQRVXMOGBQC-DULFJFJWSA-N 397.603 5.441 30 1 GKEF CCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC 43335404 BWMIKKMHCOAANP-UHFFFAOYSA-N 386.406 6.205 30 1 GKEF C=C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1 49036369 OAIQMVJUJXKRRX-JWQCQUIFSA-N 389.539 5.055 30 1 GKEF CCCCCCCCc1ccc(OCCCC(=O)C(F)(F)C(F)(F)F)cc1 49784735 PVPJKZYVOHACJL-UHFFFAOYSA-N 394.424 6.515 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c(C)c1 72184348 PCZNSYILABENOE-CAZBUKLKSA-N 393.531 5.447 30 1 GKEF CCS/C(=N\C1CCCCCC1)N(Cc1ccccc1)Cc1ccccc1 82052465 KSHRTEIBFRWWBU-IZHYLOQSSA-N 380.601 6.521 30 1 GKEF Cc1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)cc1C(F)(F)F 587095452 ZNAYOAOTVQFWTO-UHFFFAOYSA-N 394.194 5.115 30 1 GKEF Fc1ccc(OCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 587168000 CHURUXRTLRIVDZ-UHFFFAOYSA-N 378.247 5.319 30 1 GKEF N#CCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340776 VWWUFDDTYWDIQT-LADGPHEKSA-N 387.410 5.089 30 1 GKEF C#CCCCO[C@@H]1Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587366103 RNMFIIVQSCZWEZ-OAQYLSRUSA-N 383.447 5.684 30 1 GKEF N#CC[C@@]1(c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587507391 POYQJMVSOUNHEU-NRFANRHFSA-N 386.278 5.647 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cc(-c2ccc(Cl)cc2Cl)no1 587900077 LDAOJTWSRHHXKI-UHFFFAOYSA-N 392.669 5.905 30 1 GKEF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1 653687991 JANFQSYZTNXTGC-CVKSISIWSA-N 385.442 5.538 30 1 GKEF CC(C)(C)CC(C(=O)Nc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F 68574848 LHTPQXWSDATOGW-UHFFFAOYSA-N 377.275 5.451 30 1 GKEF biogenic CCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CCC2)cc1 71296297 GUBMHHLXRJCGKC-UHFFFAOYSA-N 385.596 5.738 30 1 GKEF CC(C)=CC(=O)/C=C(\C)CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 101549800 NKADAHGDGPLCME-HHVFJXNFSA-N 396.483 5.405 30 1 GKEF CCCCCCCCCCCCCCCCCC[C@]1(C)SC(O)=C(C)C1=O 102228146 YGURSUFLOXXZJH-DEOSSOPVSA-N 396.681 8.502 30 1 GKEF O=C1/C(=C/c2ccnc3ccccc23)CCC/C1=C\c1ccnc2ccccc12 103234277 WRGGDYGLRCBKGJ-NWILIBCHSA-N 376.459 6.003 30 1 GKEF biogenic CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 103543206 PUPWTNNFMLXZFA-HWNIBJRTSA-N 381.516 5.864 30 1 GKEF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cccc(C#N)c2[nH]1 586983321 YUHDKBKJVUOWCT-MRXNPFEDSA-N 382.305 5.569 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Cl)cc1Cl)CC2=O 587463144 UYBIKMARWCTBNT-HXUWFJFHSA-N 390.266 5.426 30 1 GKEF N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2cc(Cl)c(F)cc12 587628931 VKFHCJBZSONINU-UHFFFAOYSA-N 389.611 6.008 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/c2ccc(F)cc2)c1)CCC=C(C)C 653739769 OAMVYRNIZVODKQ-CKJDORPDSA-N 376.515 7.654 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@H](C(F)F)CC2 963196650 XQBPEDCAGVTQQY-FJIJXJHWSA-N 380.482 5.850 30 1 GKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1ccccc1 1772618464 GQEMXNVBRZEHLC-ACCUITESSA-N 394.430 5.164 30 1 GKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCCCC)[C@@H]2CC[C@H]1C3 1772636213 NGNXJOVEWBOYAW-OSYPULLBSA-N 385.636 6.652 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356632311 JCMUAVNMHGMASN-DXSZVSTRSA-N 380.616 7.437 30 1 GKEF C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1 33889731 KZAHIQFFJCFOEO-UHFFFAOYSA-N 386.516 6.791 30 1 GKEF C=CCC/C=C\C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 58541917 JOOSDMFXDYLQBI-IBIPGRCGSA-N 384.560 5.341 30 1 GKEF CCCCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N 66113381 SVBXQQMNBLLUHH-UHFFFAOYSA-N 375.560 6.940 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccc(C)o2)cc1C 72185458 NPTREDXMZNLLEV-UHFFFAOYSA-N 397.500 5.040 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 73196511 ZURLWAYMJZNPMO-CXUHLZMHSA-N 388.492 5.400 30 1 GKEF COc1ccc(SC2=CC(=O)c3ccc(CCCC(C)C)cc3C2=O)cc1 96914031 CFWZNBFRGJGREP-UHFFFAOYSA-N 380.509 5.729 30 1 GKEF N#Cc1cc(Br)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1 587084644 GAYUGEKXIGZKMZ-UHFFFAOYSA-N 383.636 5.066 30 1 GKEF Cc1ccc2c3c(c4c(nc13)[C@H](C(C)(C)S)CC[C@H]4C)-c1ccccc1C2=O 587102359 OIDPWJHDCCAJEQ-FZKQIMNGSA-N 387.548 6.444 30 1 GKEF Cc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587332146 CGYKDIADGROSRW-LADGPHEKSA-N 387.410 5.008 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(Nc2ccccc2)c1 587902096 JLBKBXIVHQGCRX-UHFFFAOYSA-N 378.815 5.400 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@]1(c2ccccc2)O[C@H]1C3=O 1857535554 KAPDJWKOQWUCPA-LOSJGSFVSA-N 381.431 5.049 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1cccc2ccccc12 1857578847 NHWZGGQVEKRGGD-PKSHOOMXSA-N 394.555 5.351 30 1 GKEF CCCCC1(C=CC(=O)CCc2ccc(O)c(OC3CCCC3)c2)CCCC1 2356427082 NTPCNWPSDSYSPD-UHFFFAOYSA-N 384.560 6.522 30 1 GKEF CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946950 UYZADDOVTMAOQB-NRMXCNGWSA-N 386.664 7.677 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CCCC 44387856 KKDWNBBNGZWLJO-UHFFFAOYSA-N 395.628 6.302 30 1 GKEF Cc1cc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)ccc1C#N 62224720 YQJHZNMWSIDPHD-HSZRJFAPSA-N 399.425 5.060 30 1 GKEF O/N=C(\N[C@@H]1CCc2ccccc21)c1ccc(Oc2cccc3ccccc23)nc1 72180564 CHLUCGFEAOFHRH-JOCHJYFZSA-N 395.462 5.440 30 1 GKEF Cc1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73296173 KILGHCQKPOPUTR-NRFANRHFSA-N 399.881 5.062 30 1 GKEF C=C(C)[C@@H](C)CCC(=C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 153354500 ATVRFYAOTUYYMH-MEMNXJRESA-N 396.659 7.475 30 1 GKEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253930933 ZWEXVQDUHJEWRS-PAFBKUEDSA-N 382.466 5.656 30 1 GKEF N#Cc1ccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2c1 587140629 FBSQRIRZYQKQQK-UHFFFAOYSA-N 377.419 5.672 30 1 GKEF C=CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587754138 CWUJRJJTIJALOY-ASSNKEHSSA-N 399.307 5.353 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](C)[C@H](C)O 2356775381 KQVDUNREWFALRW-XZOQPEGZSA-N 382.629 7.117 30 1 GKEF CC1=CC[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@H](C)OC(=O)[C@@H](C)C(O)=CC(=O)[C@@H]32)C1 2356793475 HGIYESYYJFVAPO-HHYYDBSMSA-N 396.527 5.102 30 1 GKEF C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 36382770 RULMYVCNVVIJDA-PHZJYGDASA-N 378.431 5.885 30 1 GKEF CCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 43409171 SBIDYGZEXBKFKC-UHFFFAOYSA-N 375.597 7.066 30 1 GKEF Fc1cc(Cl)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110060 MOFACUWKGZHOCB-UHFFFAOYSA-N 396.693 5.984 30 1 GKEF FC(F)(F)c1cncc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587115688 WUKNIVJLIUFGJM-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF CCCCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897739 RLQUEEGCZJKZJQ-UHFFFAOYSA-N 380.340 5.108 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1C[C@@]2(O)CC(=O)C=C[C@@]2(O)O1 1857753509 YWADDYSJNXNHLG-XPWALMASSA-N 380.569 5.205 30 1 GKEF C=C(C)/C=C/c1c2c(c(O)c3c(=O)cc(-c4ccccc4)oc13)C=CC(C)(C)O2 1911573320 PUFRLZBKIPYHQR-ZHACJKMWSA-N 386.447 5.939 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@]2(C)C=CC2=CC(=O)CC[C@@]21C 2356429332 RJVOBQMTKIIZFL-ONTZAGLDSA-N 394.643 7.395 30 1 GKEF O[C@@]1(c2ccccc2)O[C@@](C#Cc2ccccc2)(c2ccccc2)c2ccccc21 1619648 CQTISHGZIRFFLN-NSOVKSMOSA-N 388.466 5.206 30 1 GKEF CN(/N=N\c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N 5965833 WUJMFSGFUFAHRS-RQZHXJHFSA-N 397.282 5.603 30 1 GKEF CCCCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCCC=C12 14946932 UYZADDOVTMAOQB-VRVOADIYSA-N 386.664 7.677 30 1 GKEF CCC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2 27986680 XZWWXGJDMGIBCO-FQEVSTJZSA-N 397.298 5.326 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492190 AKYHDPWVBGDNHK-VOBVLAJWSA-N 394.555 5.194 30 1 GKEF CCCCCCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C 66102696 OJPZKDLBDVZHJD-UHFFFAOYSA-N 397.647 7.952 30 1 GKEF Cc1cc(C)n(/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)n1 72184521 HHUPNMSNBPPFCS-RWEWTDSWSA-N 398.422 5.271 30 1 GKEF C=CCc1cc(C)ccc1/C=C/C=C\C(C)=C/Cc1oc(=O)c(C)c(O)c1C 83924268 AJMZNTNWNUXQMW-ASSIFYQVSA-N 376.496 5.758 30 1 GKEF in-vitro N#Cc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1 95590161 YISFTWYVXZEBQD-UHFFFAOYSA-N 398.344 5.408 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)O[C@@H]1c1ccccc1 102257049 MHSMANNOLZHLQL-IVVBGWGHSA-N 385.507 6.488 30 1 GKEF O=C1/C(=C/c2ccc(N3CCCC3)cc2)CC/C1=C\c1ccc(N2CCCC2)cc1 169353205 RDTKKRJPHQHVRG-BLVCXSLXSA-N 398.550 5.717 30 1 GKEF C#Cc1ccccc1-c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364932 GUEBCCCUTUPHNB-UHFFFAOYSA-N 375.427 6.305 30 1 GKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2c(C)cc(Cl)cc2c1Cc1ccccc1 587624382 IRDQOKUJFOAKTN-HSZRJFAPSA-N 384.910 6.684 30 1 GKEF CC#CCCCCCCCc1nc2cccc(I)c2[nH]1 587957243 UJIQQQMQRFGGLN-UHFFFAOYSA-N 380.273 5.074 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1 73196701 ILVFLYQJZRNMLX-FRKPEAEDSA-N 386.451 5.544 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C/C=C\Cc1oc(=O)c(C)c(OC)c1C 83924272 RKUIRWPTEBJHSA-MPQQZMGFSA-N 376.496 5.670 30 1 GKEF in-vitro C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccc(C(C)C)cc1 103201665 QOSOQRIBJMPGGC-LIMXLQBWSA-N 396.527 5.279 30 1 GKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC 138615369 HOZWOBPGLWUNCK-MHZLTWQESA-N 380.745 10.635 30 1 GKEF C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C/C=C/c1ccco1 169328533 PBXBAAFPYFQEOW-ITRWWMFHSA-N 385.492 5.749 30 1 GKEF CC(C)C/C=C\[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255274204 VWHHMRMJODUTPK-YHOUOBMISA-N 394.599 6.472 30 1 GKEF COC(=O)O/N=C1\C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1C(C)C 299848088 HFUDJUPGWFSSOJ-UTPGAPPGSA-N 380.488 5.216 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2F)c1 587916283 IMROAKVUVYWQHP-UHFFFAOYSA-N 397.789 5.588 30 1 GKEF C#Cc1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@H]1c1cccc(O)c1 1857619766 GBXRYLLZCFJMIF-DEOSSOPVSA-N 381.456 5.240 30 1 GKEF C#CC=CCCCCCCCCCCC[C@H](C)CCCCCC=C[C@@H](O)C#C 2356798376 PFQBDFNRYUUEGP-SVBPBHIXSA-N 384.648 7.604 30 1 GKEF N#Cc1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc12 26571024 JSONPLZVWQLMKE-IBGZPJMESA-N 381.454 5.699 30 1 GKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C 34804756 RMPBHUCYVVCRTM-QFIPXVFZSA-N 397.644 6.863 30 1 GKEF COc1cc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc(OC)c1 64559497 OCHAYZGKJIRVJX-CMDGGOBGSA-N 392.539 6.257 30 1 GKEF CCCCCCCCCCC[C@H](O)[C@@H](O)CCCOc1ccc(C(=O)O)cc1 169344874 LXVHOPTUNIEYHG-VXKWHMMOSA-N 394.552 5.187 30 1 GKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 255250102 NYOXRYYXRWJDKP-PGSXRBNASA-N 384.648 7.597 30 1 GKEF COc1ccc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c(F)c2)c(F)c1 587149121 PSEJGAJLHUFFJA-UHFFFAOYSA-N 395.796 5.709 30 1 GKEF N#Cc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1C(F)(F)F 587174345 HNCLNBGUHBRHTL-UHFFFAOYSA-N 378.716 5.394 30 1 GKEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1c(F)cccc1Cl)CC2=O 587465047 FRFQJEGNWDHCFN-QKKBWIMNSA-N 387.838 5.168 30 1 GKEF CCCOc1cc(NC(C)(C)C)c(N)cc1C#Cc1cc(Cl)ccc1OC 587900055 GVTYEOZZHHVDEG-UHFFFAOYSA-N 386.923 5.330 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c2ccccc2cc2c1ccc1ccccc12 587911073 HASLMHYOBRZBDI-UHFFFAOYSA-N 392.885 7.208 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C=CC(C)=O 2356310917 UXCSKYOVTMWKGW-MMTHZHQFSA-N 398.543 5.766 30 1 GKEF C=C(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356645717 CEPSEQHBYXXLML-WDBPTZQDSA-N 394.643 7.539 30 1 GKEF COC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@H]1C(F)(F)F 13439671 XBKAZNZQGBKVLS-HNNXBMFYSA-N 396.390 5.013 30 1 GKEF CCCCCCCCCCCCCCCCNc1csc(C(=O)OCC)c1 43705839 QGMLUGLZAKVCNS-UHFFFAOYSA-N 395.653 7.818 30 1 GKEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc(Cl)cc1 95596689 XZQIYUQUEBWNTO-YBEGLDIGSA-N 397.912 5.355 30 1 GKEF CCCCCCCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2 169332053 GUYPPRBVWXBTEA-UHFFFAOYSA-N 378.560 6.595 30 1 GKEF COc1ccc(/C(C)=N/Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 299865408 NRVDYHCTKWUBHF-YZSQISJMSA-N 399.519 6.322 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587228649 VSCZLTCXTAYMFY-UHFFFAOYSA-N 387.421 5.130 30 1 GKEF CCCCCCC[C@]1(c2ccc(N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507977 DXSQZDZLHPZUOO-AREMUKBSSA-N 391.555 6.369 30 1 GKEF CC1=CC[C@@H]2C(C)(C)C(=NO)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356473810 QYLWHDVJPCDLGF-FPGHNAPASA-N 395.499 5.411 30 1 GKEF C=C[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)CC(=O)c1ccc(OC)cc1O 2356479064 BIBLPNWIFFORAU-DEOSSOPVSA-N 384.516 5.818 30 1 GKEF C=CCN(Cc1ccc(OC)cc1OC)[C@@H](C#Cc1ccccc1)c1ccccc1 205716871 LTTFPFAOZATPQP-SANMLTNESA-N 397.518 5.485 30 3 GKEF CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21 13757579 FMPKONDQOQSCTG-UHFFFAOYSA-N 387.399 5.336 30 1 GKEF CCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350049 JVUUXOIGVWIDMY-UHFFFAOYSA-N 375.553 6.166 30 1 GKEF CCCCCCCCC[C@]1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O 44018353 TXPBTEHBCOSBGP-RUZDIDTESA-N 392.543 5.775 30 1 GKEF Cc1ccc(/C=C/C(=O)c2cc3c(c4c2OC(C)(C)CC4)OC(C)(C)CC3)cc1 95586433 FPIRJCPYCRQCFZ-ZHACJKMWSA-N 390.523 6.098 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 238784762 DTJUNPJMMRVEIX-QVPSVYSSSA-N 397.603 5.773 30 1 GKEF CCCCCCC[C@@H](O)CCCCCCC/C=C/[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473122999 KDNZYMLSCHEXHG-JLMNBQBPSA-N 394.596 5.858 30 1 GKEF Fc1ccccc1-c1c(C2CC2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626587 USXPFHMESNSYIF-UHFFFAOYSA-N 387.298 6.889 30 1 GKEF CCCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820048 OICJRMZSOFQCFQ-YGFTZLAWSA-N 396.388 6.860 30 1 GKEF CCCCCCC=CCCCCCCCCCCCCCC[C@@H](OC)C(=O)O 2356312447 AFCWCWTYBLRFKY-XMMPIXPASA-N 396.656 8.074 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)=CC1=O 2356407543 DTJUNPJMMRVEIX-KYZSUZRRSA-N 397.603 5.773 30 1 GKEF C=C(CC=C[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@]12C)C(C)C 2356672503 MGUPDIUDFLRFKN-NWXPTENNSA-N 398.631 6.057 30 1 GKEF Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2cncn2C)ccc1C#N 13489051 MEIORMXCPJHTLF-UHFFFAOYSA-N 392.506 5.474 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2cccnc2)o1 44361504 AIBXXOHXHAQSHX-KTKRTIGZSA-N 396.575 7.567 30 1 GKEF O=C(/C=C/c1cccc(Br)c1)/C=C/c1cccc(Br)c1 49067380 UCKYBKCMYSGBTI-FIFLTTCUSA-N 392.090 5.507 30 1 GKEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc12 53312595 IAPLTFUUZGNQAV-UHFFFAOYSA-N 391.434 5.526 30 1 GKEF Oc1cccc(/C=N\c2cccc3c(/N=C/c4cccc(O)c4O)cccc23)c1O 101027240 VWUYUSOZBGBSRJ-KGRJIBJCSA-N 398.418 5.163 30 1 GKEF C=CCc1cccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12 587054802 BZPIBQHYBKIPTQ-UHFFFAOYSA-N 399.277 6.437 30 1 GKEF CCCCCCC/C=C/Cc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587207096 QRVSKKKYFVAAAR-MDZDMXLPSA-N 383.535 7.214 30 1 GKEF CCCCCCCCCCCCCCCCc1cc2c3c(cccc3n1)CC2 587212623 CBIYTAMXAFRQFB-UHFFFAOYSA-N 379.632 8.357 30 1 GKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C#N)c2ccc(Cl)cc2)N1 587701445 UKCDRQLVCMPYFB-TZOQJCELSA-N 393.687 5.124 30 1 GKEF N#CC[C@]1(c2ccccc2Cl)c2ccsc2CCN1Cc1cccnc1 963002300 ZIHMXJMJGFROKS-NRFANRHFSA-N 379.916 5.012 30 1 GKEF N#CCCCCC[C@@]1(c2ccc(C#N)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963103848 LVCSVCHCZUGZOR-UKILVPOCSA-N 387.502 5.436 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2c(s1)CCOC2 963191739 HPDUEJCZUIPVJU-URXFXBBRSA-N 386.520 5.033 30 1 GKEF CCCCCCCCCCCCO[C@H](Cn1cncn1)c1ccc(F)cc1F 1857764646 KIRJVJLTJCFELC-JOCHJYFZSA-N 393.522 6.235 30 1 GKEF CC[C@@H]1O[C@H](OC2CC(C)(C)C(=C=CC(C)=O)C(C)(C)C2)[C@H](C)[C@@H](C)[C@@H]1C 2356403722 SPMZYFXMWNQOPZ-NFBKYVNYSA-N 376.581 5.932 30 1 GKEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CCC[C@]32C)C1 2356509743 ZAFQHNQHCTVSLI-LVQJYIFCSA-N 388.592 5.824 30 1 GKEF CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO 32840926 NXOGCYSVLAIYAP-UXNAVHBBSA-N 380.569 5.253 30 1 GKEF endogenous,in-man COc1ccc(N2C(=O)/C(=C/C3CCCCC3)S/C2=N\c2ccccc2)cc1 40893048 ZYWVRNHRHSDIAJ-BLOQEJBCSA-N 392.524 5.927 30 1 GKEF CCCCCCCCCC[C@@H](S)CCCCCNc1ccc(C(=O)O)cc1 43599115 WOPJVBZBCIFAKI-JOCHJYFZSA-N 393.637 7.186 30 1 GKEF C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-n2c(C)ccc2C)cc1 58512085 OFLHCUDGKFTUHN-ZXVVBBHZSA-N 397.478 6.220 30 1 GKEF CCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 64560211 VRSYFGNXHFZFQC-DHIUTWEWSA-N 383.963 7.099 30 1 GKEF CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 85976164 JWVQCQGVVNUXFW-NRFANRHFSA-N 391.552 5.205 30 1 GKEF biogenic CC1C[C@@H]2C(=NO)[C@H](C1)[C@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 195347139 WQMRPCPDTDGHQH-OXEMHPNWSA-N 389.326 5.872 30 1 GKEF CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 238736469 VNMPOZPBVKWCQF-HMCXSTNTSA-N 384.604 6.098 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3cccs3)C[C@@]21C 253636847 VXJUEZQVBUJYLC-ULSZTJCNSA-N 378.537 5.012 30 1 GKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](SCc3ccccc3)CC[C@H]12 253639068 WAZUPEPONCMRPA-NJPATFAWSA-N 392.608 6.596 30 1 GKEF COc1cc(C(=O)/C=C/c2ccccc2-c2ccc(F)cc2)cc(OC)c1OC 299869405 URAADWHYCOKGGH-JLHYYAGUSA-N 392.426 5.415 30 1 GKEF CCCCCCC[C@@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587100391 ISHFZXMVKQHUOD-GOSISDBHSA-N 383.535 7.145 30 1 GKEF COc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857544646 CZVMMCMUZLEGIM-UHFFFAOYSA-N 382.345 5.130 30 1 GKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@@H](CC(=O)O)C1 2356549907 LSRRJJVKMGJGJA-UBFVSLLYSA-N 384.604 7.433 30 1 GKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H]3COC(C)(C)O3)CC[C@@]21C 2356655543 GFZYQMFUZFAJJA-HIOOKLPRSA-N 376.537 5.172 30 1 GKEF Cc1ccc2c(c1)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 43076252 HTYYFYGPAMUOGE-OAQYLSRUSA-N 377.444 5.125 30 1 GKEF COc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)cc1 64503657 JPJQHZKMVSFRFJ-PXLXIMEGSA-N 394.467 5.859 30 1 GKEF CCCCCCCCCCOc1cccc(COc2ccccc2C(=O)O)c1 261153743 PLBNITYYDXPGSG-UHFFFAOYSA-N 384.516 6.483 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587228613 UMCWPAZQVVLWOE-UHFFFAOYSA-N 387.421 5.130 30 1 GKEF CCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404064 UISYRDLJOKOJGJ-AREMUKBSSA-N 393.571 6.969 30 1 GKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507021 QGLITEMMJQJCAV-HHHXNRCGSA-N 393.486 5.985 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(C)=O)c2c1 587641134 KKXMYRHPYGRPDZ-MRVPVSSYSA-N 383.307 6.173 30 1 GKEF CN(C)CCCNc1ccc2c(c1)sc1cc(C#N)c3nc4ccccc4n3c12 1772631081 LCEMHJCEEUKTOE-UHFFFAOYSA-N 399.523 5.091 30 1 GKEF CCCCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 2356659494 GCSKCOTXJCWJBF-UHFFFAOYSA-N 390.564 6.518 30 1 GKEF CCCCCC[C@H]1CC[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C 2356770054 VSQFXSLDSMXLGT-LLJLJFOGSA-N 387.612 5.322 30 1 GKEF CCN(CC)Cc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)o1 45259860 OGFRRHMGGJQLRU-UHFFFAOYSA-N 399.498 5.588 30 1 GKEF Cc1ccc(Nc2nc(C)c(C(=O)/C=C/c3ccc4c(c3)OCO4)s2)cc1 64512010 SHXMFWQFBKBMQH-WEVVVXLNSA-N 378.453 5.128 30 1 GKEF CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)P(=O)(O)O 71341888 QQNUSDSQHYRTKZ-OAQYLSRUSA-N 391.448 5.273 30 1 GKEF CC(C)N/C(=N\c1nccn1CC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 72118151 KSKZMADDFVZPBY-UHFFFAOYSA-N 382.339 5.334 30 1 GKEF CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C 208288733 MGCJPZAHHFJYBA-BXKMTCNYSA-N 381.479 5.524 30 1 GKEF C=CCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601774 HGELRHNIOFCOAP-IFMALSPDSA-N 380.484 6.029 30 1 GKEF CCCCCCCCCCCCCCCCCCOCCc1scnc1C 653697797 HLXKMXNYBIPSOD-UHFFFAOYSA-N 395.697 8.272 30 1 GKEF COc1ccc(Cl)c2c1CCN[C@@]2(CCCCCC#N)c1cccc(C#N)c1 963257377 JCYTUCYRHLWTLG-QHCPKHFHSA-N 393.918 5.084 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356447306 ZRFXVBIFXLTLSA-QVMIMVEISA-N 396.659 7.763 30 1 GKEF C=C1C[C@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCC1 2356682154 GIVMAFRVDUFMPC-ITPJXLAXSA-N 386.620 6.276 30 1 GKEF Clc1ccc(/N=C/c2cc3cc(Br)ccc3nc2Cl)cc1 1660485 ZFAVBSUUAKSFJQ-AWQFTUOYSA-N 380.072 6.055 30 1 GKEF O=C(/C=C/c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccco1 98081882 WJENFLWRGMOUPZ-OBGWFSINSA-N 393.486 6.383 30 1 GKEF CCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163452632 FXQXWIYIOMSNRP-DBNLPEIZSA-N 399.575 5.442 30 1 GKEF CCC(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)/C=C(\C)C(=O)/C(C)=C/[C@@H](C)CC 166162492 HUBNTOCYINXDKX-SJBUDWPXSA-N 386.576 6.207 30 1 GKEF O=C(/C=C/c1cccc(Br)c1)C1=Cc2cc(Cl)ccc2OC1 204894991 GJHTZOFXSQVNNI-GQCTYLIASA-N 375.649 5.161 30 1 GKEF C#CCCCCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 584905665 WJXZOVZRCNSPKF-UHFFFAOYSA-N 379.507 5.668 30 1 GKEF in-vitro CCCOc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587967526 OMSQNWLEUCHPID-CMDGGOBGSA-N 399.288 5.319 30 1 GKEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@H]1Cc2cc(C)ccc2C1=O 1772635557 FDNONNIZVXIZQU-REWPJTCUSA-N 385.507 5.167 30 1 GKEF CCOc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC 28822610 SXFGFUVAZIUCCH-JZJYNLBNSA-N 394.631 5.720 30 1 GKEF Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccccc23)c(C)c1 53295019 SYACPOOYYMFXGC-UHFFFAOYSA-N 380.451 5.963 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccc(OC)cc1 95577708 ATBHKZPTDQKCBL-JOCHJYFZSA-N 377.569 5.546 30 1 GKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12 103935572 ODQIMRJYYJJROD-HSBRJCCXSA-N 375.468 5.601 30 1 GKEF CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255273296 VMXMLOFNEQBYHM-UHGFCIENSA-N 398.631 6.344 30 1 GKEF Fc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1Cl 587093942 VKPFVKKNUPAKCO-UHFFFAOYSA-N 382.666 6.060 30 1 GKEF Fc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587111079 OCEVXVSWSQYPLJ-UHFFFAOYSA-N 376.275 5.525 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(OC(C)C)cc2)cc1 587906477 HHYCLRRIFITZAZ-UHFFFAOYSA-N 376.883 6.203 30 1 GKEF O=C(/C(=C\N1CCCCC1)NNc1ccc(Cl)cc1Cl)c1ccccc1 957589341 YNAGIJBRYVHWQV-XMHGGMMESA-N 390.314 5.120 30 1 GKEF N#CCCCC[C@]1(c2cccc(F)c2)NCCc2c(Cl)cc(Cl)cc21 963117064 CFGQVWLPNHWDDK-HXUWFJFHSA-N 377.290 5.606 30 1 GKEF C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C2CCCCC2)cc1 1857757286 IJEFDTWRBQITPO-XIEYBQDHSA-N 379.573 5.165 30 1 GKEF Oc1ncc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(O)n1 1911576568 NIOCIFQHCWJSGD-UHFFFAOYSA-N 386.410 5.338 30 1 GKEF C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356332266 CKQHQYJORUBIMM-LHUFEDJNSA-N 396.659 7.475 30 1 GKEF CCCCCCCCC=CCCCCCCCCC[C@@H]1CC(=O)C=C(C)O1 2356585056 BWJGPBYNCWFMBW-RUZDIDTESA-N 376.625 8.066 30 1 GKEF CCCC[C@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356785429 AEVWKMLQNPDYHX-IBGZPJMESA-N 379.585 5.957 30 1 GKEF CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCC 59206485 DJRKXPOZYXZULE-VQTMXSGGSA-N 376.713 10.331 30 1 GKEF in-vitro CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)=C(O)C1 101200459 ZQXRQYWEAHNUKC-SFHVURJKSA-N 384.447 5.146 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169311947 MECHNRXZTMCUDQ-FZOVXVTBSA-N 396.659 7.641 30 1 GKEF C=CCc1cccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586961340 UZOMXNBGFPYIDR-NDEPHWFRSA-N 386.520 5.330 30 1 GKEF Cc1cc(Cl)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090428 UWCVIOIKHCAWRU-UHFFFAOYSA-N 384.629 5.449 30 1 GKEF N#CCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340774 VWWUFDDTYWDIQT-ISKFKSNPSA-N 387.410 5.089 30 1 GKEF O=C(c1cccc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633562 GTIMDUDIUDGAEK-UHFFFAOYSA-N 375.243 5.576 30 1 GKEF CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1[C@H](C)CCC 653792872 HGGGSWYRMBTKSO-PWAOIHCCSA-N 380.536 5.654 30 1 GKEF CCCN(CCC)C[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188263 AJMJZJFACZQZCN-JWQCQUIFSA-N 375.560 5.147 30 1 GKEF CCCCCCCCCC[C@@H]1C[C@H](C[C@@H](COC(C)C)OC(C)C)C(=O)O1 2356507974 MYMFCHCZTRGHCN-VSKRKVRLSA-N 384.601 6.058 30 1 GKEF CC(C)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356539441 OHIIYCVXNFGIMU-JAEJBNBDSA-N 382.588 5.730 30 1 GKEF C#CC#C[C@@H](O)CCCCCCCCCC=C(Br)CCCCCC 2356576367 XWCWCQCWKHBKLS-JOCHJYFZSA-N 395.425 6.744 30 1 GKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@@H]1CC(=O)C=C(C)[C@H]1O 2356618157 HOMSLHHQMMWTPW-XNMGPUDCSA-N 398.631 7.418 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1 2356737092 SUNXDVSYCBNBMW-QHCPKHFHSA-N 384.472 5.215 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 14927932 CCZFRRDGJIMVHP-PIPZGVAISA-N 390.564 5.618 30 1 GKEF CCCCCCCCOC[C@H](COP(=O)(O)O)OCCCCCCCC 38155532 GDLXQEKNJMCXRS-LJQANCHMSA-N 396.505 5.219 30 1 GKEF CCCCCCCC/C=C\CCCCCCCNC(=O)NCc1ccccc1 96914266 FFRBOORQGDEJEA-KTKRTIGZSA-N 386.624 7.133 30 1 GKEF CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 101553672 OCDDZAAQDUCYOD-QFIPXVFZSA-N 397.518 6.322 30 1 GKEF aggregator C=CC(C)(C)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(/C=C/C(C)C)c1OC 299824887 DYYKYGKKMWGMJD-CMDGGOBGSA-N 394.467 5.499 30 1 GKEF CCCCCCCCCCCCCC[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587562421 ZYLJQTMXJWXTRV-KRWDZBQOSA-N 385.552 6.167 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N=[N+]=[N-])cc2)N1 587743327 DAPHPWKWNJUOGE-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C2=C(C1=O)[C@H]1C=C[C@H]2C1 2356725203 LAMLFNIDEMKJLA-DZULUIDESA-N 392.539 5.642 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)O 2356775376 KQVDUNREWFALRW-PKTZIBPZSA-N 382.629 7.117 30 1 GKEF C=CC/C=C\C/C=C\CCCCCCCc1cccc(OC(C)=O)c1C(=O)O 28861917 QRWCSMCEECDJKL-AFJQJTPPSA-N 384.516 6.272 30 1 GKEF Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(C[C@H](C(C)C)CC1=O)N2 43065773 OHHVXMPBSWCHPU-LFVRLGFBSA-N 398.909 6.255 30 1 GKEF CC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1 84672388 YIKHZETYWAYNBC-DJOYVXLESA-N 379.529 5.013 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCO 85836169 SRMNKAYUISZYIC-SANMLTNESA-N 398.716 8.332 30 1 GKEF biogenic Cc1ccc(COc2ccc(/C=C/C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 169330343 YYAUZLCTDAFHJV-VOMDNODZSA-N 388.894 6.523 30 1 GKEF C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1 221679411 CVMVJJBASBJYMP-ALZOZDESSA-N 385.945 5.717 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C[C@]23C(C)=C[C@H]1C(=O)[C@]2(C)CC[C@H]1[C@H](C)C(=O)O[C@H]13 238730838 RENFBQSMEYXGMZ-HIOCWKKFSA-N 382.544 5.418 30 1 GKEF CC(=O)C1=CC[C@@]2(C)[C@H]3CC[C@H]4C(=CC3=CC[C@]12C)CC[C@@H](N(C)C)C4(C)C 238759378 VQYUKPJSULPCRL-RKCYMAHVSA-N 381.604 5.951 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC[C@@H](C)[C@H]1CC3)C(C)C 2356411878 AFAORUFDEOMGAB-ZZLSCNNCSA-N 396.703 8.974 30 1 GKEF C=CC[C@]12C(=O)C=C3OCO[C@]3(CC=C(C)C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C 2356418221 CFLMJAYCNVKZHG-ZNDGRNAPSA-N 382.544 6.054 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356442483 DJUDYELITFUXCI-TWMZQUKKSA-N 398.675 7.843 30 1 GKEF CCCCC=CCCCCCCCCCCCCC[C@@]1(O)C[C@@H](O)C=CC1=O 2356600917 DGMCGCCDEKLQFP-UKILVPOCSA-N 392.624 6.425 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356651756 AORYFYLFZDBOMS-JFJDKTSWSA-N 376.537 5.228 30 1 GKEF CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(F)(F)F 28948365 LCMLHKYUVQOXRH-UNOMPAQXSA-N 378.510 5.416 30 1 GKEF CCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(Cl)ccc3[nH]2)c1 43226668 KUVUBZNJXKXYEJ-UHFFFAOYSA-N 384.907 6.522 30 1 GKEF C#COc1ccc2c(c1OC)-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3 49066419 WHIJULNQSGWLDI-SFHVURJKSA-N 387.479 5.949 30 1 GKEF CC(C)CCOc1ccc(Br)cc1-c1nc2cccc(C#N)c2[nH]1 586982432 XJOSCJPKORIZAP-UHFFFAOYSA-N 384.277 5.289 30 1 GKEF C[C@@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587188791 VOXMXSDIUODDPF-VIFPVBQESA-N 394.194 5.638 30 1 GKEF C=CCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349618 CMKBZKWEBMFMFE-ILBGXUMGSA-N 388.438 5.752 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](C)C=CCC(=O)OC 1857622853 XFVGFGDOAUASPM-WZONZLPQSA-N 393.483 5.062 30 1 GKEF Clc1ccc(C=NCCNc2ccnc3cc(Cl)ccc23)c(Cl)c1 1857628618 JFWIPPBBKJPMDX-UHFFFAOYSA-N 378.690 5.726 30 1 GKEF C=C1CC[C@H](OC=O)C(C)(C)[C@H]1CCC(C)=CCCC=C(C)CCC=C(C)C 2356330831 BVBDSKMFBNDVTM-DQEYMECFSA-N 386.620 7.720 30 1 GKEF CCCCCCCCCCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@H]1O 2356496419 IYVZSZAMCRNRDJ-UPVQGACJSA-N 396.612 6.455 30 1 GKEF C/C=C(\C)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 40940425 LVHFUJUADITYIJ-NNJXQSOLSA-N 386.513 5.693 30 1 GKEF C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCCCC)=C2c1ccccc1 71319136 FFVLKCOQMYMTJW-DGPALRBDSA-N 398.634 9.094 30 1 GKEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1 299833545 PWMHSSNCLODYTQ-CYBMUJFWSA-N 380.387 5.594 30 1 GKEF CCCCCCC/C=C\Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991804 QMULWMZPKGJQJV-HJWRWDBZSA-N 385.507 6.611 30 1 GKEF Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505662 NAGPMBMMMKYPKV-MHZLTWQESA-N 393.486 5.655 30 1 GKEF O=CCCC[C@]1(Cc2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506272 JROBSOGZUNGHOO-DEOSSOPVSA-N 380.459 5.020 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C)c(Br)c1N 587900228 MTFGZVQQIWFRMS-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C=C3C=C[C@]12C 2356429331 RJVOBQMTKIIZFL-IAHZFQQMSA-N 394.643 7.395 30 1 GKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]12 13783347 MECHNRXZTMCUDQ-WHMQQFHISA-N 396.659 7.641 30 1 GKEF Cc1ccc2c(c1)N[C@@H](c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2 43119598 QWCJEASGZREXEI-QHCPKHFHSA-N 392.930 6.405 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCC/C=C/CC(C)=O 59206409 MKBSIEWBLINFOS-OCOZRVBESA-N 392.712 9.734 30 1 GKEF in-vitro Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2cccc(C(C)C)c2)n1 72183034 XVIPAYCFJMKTES-UHFFFAOYSA-N 381.501 5.293 30 1 GKEF CCCCCCCCCCCC(=O)c1c(C)c(C(=O)O)n(-c2ccccc2)c1C 73220097 VXFCWOLKSANALA-UHFFFAOYSA-N 397.559 6.896 30 1 GKEF C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238768633 KMEQUVNVNHTHSM-FAWMQMBESA-N 376.537 5.228 30 1 GKEF CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@@H]12 255278094 WUBUECYUBZMXMP-APSMHXCZSA-N 396.571 5.500 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2ccc(Oc3ccccc3)cc2[nH]1 587228589 TWMDEJXTOFTROU-UHFFFAOYSA-N 393.531 5.765 30 1 GKEF O=C(c1coc2ccc(Cl)cc12)C(F)(F)C(F)(F)C(F)(F)C(F)F 587279264 ZPQOSKCKCPKTRF-UHFFFAOYSA-N 380.618 5.440 30 1 GKEF N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cccc(F)c23)cc1 587633664 IKYOIERRBJEWIH-UHFFFAOYSA-N 380.344 6.531 30 1 GKEF CCCCCCCCCCCCC/C=C(\C)C(=O)N[C@H](COC)COC(C)=O 1857747052 FPCGSXVPELFJGR-YMQJMOIJSA-N 397.600 5.328 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)C(C)=CC)CCC[C@]21C 2356665303 BFNBRPKAWVXVQI-XUSKWMGMSA-N 388.592 5.992 30 1 GKEF CCC1=C(O)c2c(oc(-c3cn(C)c4ccccc34)cc2=O)C(CC)(CC)C1=O 102808298 ZJKHMZDOTKJDFO-UHFFFAOYSA-N 391.467 5.118 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 141018613 RLUQQRGECWHXLD-MEXPHMDOSA-N 383.482 5.694 30 1 GKEF N#CC[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507046 QRRNIUIIMPRUGK-MHZLTWQESA-N 393.486 6.007 30 1 GKEF COc1ccc([C@H](C#N)[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587507545 QZGGBHSSVYEFFJ-WMZHIEFXSA-N 395.886 5.259 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OCc1ccccc1F 587916323 HNAZARYJURGKNR-UHFFFAOYSA-N 384.809 5.606 30 1 GKEF Cn1cccc1CN1CCc2sccc2[C@@]1(c1cccc(C#N)c1)C1CCC1 962375233 RXPGOITVDKRWSR-DEOSSOPVSA-N 387.552 5.060 30 1 GKEF CCCCCCCCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962897834 LONUYSSQYNAUHA-GMAHTHKFSA-N 399.506 5.253 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 2356375990 KTOHAVPEOUSSID-KEJFBSTKSA-N 392.539 5.876 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356676982 AJRNPFZYKICTEM-NYWCCXIWSA-N 378.600 7.213 30 1 GKEF CCOC(=O)[C@](C)(C#N)[C@@H](c1ccccc1SC)c1cccc2ccccc12 28865716 PTJROIWCFDPTEE-ISKFKSNPSA-N 389.520 5.787 30 1 GKEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl 58569251 UQDSHTUMDVKJES-OAQYLSRUSA-N 393.874 5.083 30 1 GKEF O=C(Nc1ccc(F)cc1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68575002 HUEBJFDYQUSXAQ-UHFFFAOYSA-N 394.290 5.053 30 1 GKEF biogenic CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 103624349 ZYBRPZFWLCECRO-NZUAUAIRSA-N 383.469 5.024 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(F)cc3)C[C@@]21C 253975230 MIIXBLFYUHDLDE-GDKKAJJHSA-N 390.498 5.090 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587069664 DVHKZLMGAIETOL-UHFFFAOYSA-N 394.261 5.987 30 1 GKEF CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12 587633476 FOXRPVQBTRHVLM-UHFFFAOYSA-N 387.270 5.825 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OC2CCCC2)c(Cl)cc1Cl 587900051 GSIFOFHUWVHMAC-UHFFFAOYSA-N 395.713 6.377 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(Br)c1Cl 587900246 NAEHNRRWSSYXMV-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF N#Cc1ccc(-c2csc(-c3ccc(NC(=O)CC4CCCC4)cc3)n2)cc1 587921630 MKGUOHFCXQQKHE-UHFFFAOYSA-N 387.508 5.868 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(=O)C(C)C 2356606886 HUECDSPUQRRQQA-YOSAUDMPSA-N 390.564 5.776 30 1 GKEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]34C[C@H](CC[C@H]32)[C@]2(CO2)C4)C1(C)C 2356767322 ALJVNMJOPJFORR-KZLDNJQNSA-N 386.576 5.676 30 1 GKEF C#CC#C[C@H](O)CCCCCCCCC/C=C(/Br)CCCCCC 13379458 XWCWCQCWKHBKLS-ADDOGVHFSA-N 395.425 6.744 30 1 GKEF C=C1CC[C@H]2[C@@]3(C)CC=CO[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O 13382916 SCHPGLGCBCJZKD-PNRNOZNXSA-N 398.543 5.499 30 1 GKEF N#Cc1cc(Cl)cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)c1 73390189 UMHXETHRMTWBPR-UHFFFAOYSA-N 395.249 5.519 30 1 GKEF CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1 84712491 QZGDCCMKSRXDDS-UHFFFAOYSA-N 389.561 5.412 30 1 GKEF in-vitro COc1ccc2nc(/N=C/c3nc(-c4ccc(Cl)cc4)oc3O)sc2c1 103544152 LYIOELYDHOSGBO-AWQFTUOYSA-N 385.832 5.070 30 1 GKEF CCn1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)c2ccccc21 169311454 WYZZKZNLDPWWCH-ZRDIBKRKSA-N 387.479 5.750 30 1 GKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)(c1cccc(Cl)c1)O2 587375921 AWOLGYKDADOKAR-HSZRJFAPSA-N 388.854 5.011 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](C#Cc1ccccc1)(c1ccccc1)CC2=O 587479438 DIYZNANVMRBCJV-AREMUKBSSA-N 382.459 5.257 30 1 GKEF COc1cccc(C2(c3nc4cc(C#N)cc(Br)c4[nH]3)CCCC2)c1 587930706 JUORXCPJNNWAMI-UHFFFAOYSA-N 396.288 5.066 30 1 GKEF C=C[C@]1(C2=CCCC2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963904076 OEKCPKXSWVRNND-DVECYGJZSA-N 397.515 5.123 30 1 GKEF COC(=O)[C@H](C)C[C@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@@]1(C)C=O 2356404996 CYKCDIFKAFHNBW-QRRSRLRXSA-N 390.608 6.050 30 1 GKEF CC(C)C=C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356487676 IJIMKPWEMDEYNO-YYMXFSSOSA-N 398.631 6.344 30 1 GKEF C=CCc1cc(C)ccc1C=CC=CC=CCc1oc(=O)c(C)c(OC)c1C 2356706730 RKUIRWPTEBJHSA-UHFFFAOYSA-N 376.496 5.670 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356807635 XYJDJPIPXFRIGW-PPOPPSCRSA-N 392.627 7.459 30 1 GKEF C=C(C)[C@H]1Cc2c(ccc(O)c2OC)-c2cc3c(c(OC)c21)C=CC(C)(C)O3 14637305 RMFYWBHJYRTCMB-MRXNPFEDSA-N 378.468 5.476 30 1 GKEF biogenic CSC(=S)N1CC2(CCCC2)CS/C1=N\c1ccccc1C(C)C 28822596 YJLQIWLIOIXJFX-JZJYNLBNSA-N 378.632 6.055 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O 66264012 QTCPFCYZZJFWOO-IBGZPJMESA-N 383.573 5.262 30 1 GKEF C=CCOc1cccc(O)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587097386 MCYJPXQIHZHNKH-UHFFFAOYSA-N 393.442 5.692 30 1 GKEF CCCCC1CCC([C@]2(CC#N)CC(=O)c3ccc(O)c(CCC)c3O2)CC1 587468779 JUASMGMFCLNLEI-XCNDVJPKSA-N 383.532 5.959 30 1 GKEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)CC(=O)c2ccc3c(c2O1)CCCC3 587502996 VVILBOBYEUGIPI-QHCPKHFHSA-N 390.870 5.474 30 1 GKEF N#C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509779 XFHHWVWIUDYLTC-OXJNMPFZSA-N 386.278 5.513 30 1 GKEF CCc1cccc(NC(=O)c2ccccc2C#Cc2cc(Cl)ccc2OC)c1 587901816 UXSMQQACJBYZDR-UHFFFAOYSA-N 389.882 5.563 30 1 GKEF C/C(=N\N=c1/sc(C)c(-c2ccccc2)n1-c1ccccc1)c1ccccn1 1772651160 VQVIAOSNQPRMCW-SHDDXADGSA-N 384.508 5.234 30 1 GKEF CC(C)C#CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356530760 KGLIARATBBHHHP-JSMPPCJXSA-N 396.615 5.791 30 1 GKEF CC(C)=CC(=O)CC(C)=CCCC1=Cc2c(cc(C)c(C(=O)O)c2O)O[C@H]1C 2356831367 JOMICINGFBRNPP-INIZCTEOSA-N 384.472 5.215 30 1 GKEF CCCCCCCCCCCCCCN[C@H]1CCC[C@@H](P(=O)(O)O)C1 36178453 GFAWKWDBAGVYFO-VQTJNVASSA-N 375.534 5.766 30 1 GKEF in-vivo N#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccsc1 53244030 XRXZEHXSDYRHEN-UHFFFAOYSA-N 382.901 5.081 30 1 GKEF C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1 95556306 ZBQYQNHUTYOGPJ-AWEZNQCLSA-N 388.854 5.556 30 1 GKEF Cc1n([C@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccccc1 96915323 ZQPBQXAENMJPOH-GOSISDBHSA-N 395.482 5.476 30 1 GKEF Cc1nn(-c2ccccn2)c2c1C(O)=C(/C=N/c1cccc(C(F)(F)F)c1)CC2 104705028 FXJZFGBYDROOEQ-RPPGKUMJSA-N 398.388 5.212 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(-c3c[nH]c4ccc(Br)cc34)c(C#N)c2c1 587638647 HJSZAGVNUKVLPL-LBPRGKRZSA-N 392.300 6.464 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccccc4F)c3C)c(C#N)c2c1 587641023 IEWHTXDEFGKYKX-OAHLLOKOSA-N 385.486 6.767 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnc3ccc(Cl)cn23)n1 587910512 FKTRCUNBGJUVQY-UHFFFAOYSA-N 394.261 5.112 30 1 GKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@H]1O[C@]1(c1ccccc1)C3=O 1857573527 OYVBKDTZOUJMSL-JWQCQUIFSA-N 381.431 5.049 30 1 GKEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@H]12 2356461876 WUBUECYUBZMXMP-PTFJJRJPSA-N 396.571 5.500 30 1 GKEF C=C[C@@](C)(CCC=C(C)C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2 15204664 PVGLAABZVMMVJJ-DEOSSOPVSA-N 380.484 5.873 30 1 GKEF biogenic C#Cc1cc(CCCCCC)c(I)cc1CCCCCC 90434408 KLDCJUAUOVAFBI-UHFFFAOYSA-N 396.356 6.518 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](C)/C=C\CC(=O)OC 195435787 XFVGFGDOAUASPM-PPZUVTCZSA-N 393.483 5.062 30 1 GKEF N#Cc1ccccc1SC1=C(O)C[C@@H](c2c(Cl)cccc2Cl)CC1=O 299824134 AYRNGMFSOUXWOQ-GFCCVEGCSA-N 390.291 5.873 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)c1coc2ccccc12 587280817 ZPJPVQOIHDAOBX-UHFFFAOYSA-N 384.604 8.877 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc2ccccc2c1Br 587898044 DNOZAPHHNAXKRR-UHFFFAOYSA-N 385.688 5.859 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc2nc(C)n(C3CCCC3)c2cc1F 587917143 AOGJQQMKMQSGET-UHFFFAOYSA-N 382.866 5.661 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356767856 HRPSGINBXAVYDY-FGAXOLDCSA-N 396.659 7.331 30 1 GKEF CCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1 28097701 VZAZBBXPIDCFOP-UHFFFAOYSA-N 378.493 5.391 30 1 GKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 85547320 XFKHIRZYWNPFRI-NGRDGRSUSA-N 398.675 7.939 30 1 GKEF biogenic,in-vitro C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(C(=O)O)cc2)o1 96272573 GRQTWRLIEGCBGG-WSDLNYQXSA-N 377.425 5.091 30 1 GKEF CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@H]1CO[C@H]2O1 254135600 RGDROPLWZAWNIU-NUJSMCSBSA-N 378.468 5.211 30 1 GKEF CCCCCCCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12 587276834 WUQRLRITIZGTNA-UHFFFAOYSA-N 390.995 8.750 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356375993 KTOHAVPEOUSSID-NEFZTGHASA-N 392.539 5.876 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1 2356644679 PTLYOYNZZDSYSJ-VWLOTQADSA-N 390.479 5.905 30 1 GKEF CN1C[C@@H]2[C@@H](c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 13660936 BRGCYPGKUKJPHW-MGDIVGHDSA-N 390.530 5.677 30 3 GKEF COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc2c(c1)OCO2 29326321 SGYVIQWAFZOLEI-QPJJXVBHSA-N 378.449 5.357 30 1 GKEF CCCCCCCCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1O 38155588 DDYVNCSHLXGTSX-UHFFFAOYSA-N 378.513 5.731 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 72103073 MHGRGOPWFCORLD-KUPRZKKOSA-N 394.302 5.498 30 1 GKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1cc(=O)oc2cccc(C)c12 86041391 QKWGJTUEZOQNLJ-OEZVOZRXSA-N 396.527 5.250 30 1 GKEF CCCCCCCCCCCCCCCCCCSCC(=O)C(F)(F)F 103188619 XLVVHDWCWZZDHC-UHFFFAOYSA-N 396.603 8.113 30 1 GKEF C=C[C@](C)(O)CC[C@H]1C(C)=C[C@H](OC(=O)CCC)[C@H]2C(C)(C)CCC[C@@]21C 238777795 OFBTWANVUVSCJH-ZGJXEWGXSA-N 376.581 5.824 30 1 GKEF CCN=C1C=CC(=C(c2ccc(NCC)cc2)c2ccc(NCC)c(C)c2)C=C1 263614207 CNMRNUFFAOLBLH-UHFFFAOYSA-N 385.555 6.247 30 1 GKEF in-vitro COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)c(Br)c1N 587901083 YPYHXDJODHHHNW-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF CCCCCCCCCCCCCCCCCCNC(=O)n1cnc(N)n1 1772630529 BYWLJXVMEWZTSN-UHFFFAOYSA-N 379.593 5.680 30 1 GKEF CC(C)C[C@H](N)c1csc(N/C(O)=N/c2ccccc2Oc2ccccc2)n1 82083962 JKPDYLYVNAIYPY-INIZCTEOSA-N 396.516 5.639 30 1 GKEF CC1(C)CCCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1 200097183 KOGFSINKMHAXKX-UHFFFAOYSA-N 395.510 5.272 30 1 GKEF Cc1cc(Cl)cc(C)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 222128939 RJERUHQUMUYXSJ-UHFFFAOYSA-N 386.242 5.203 30 1 GKEF N#Cc1cccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O)c1 587501869 CRMVEMOCIJUZIS-DEOSSOPVSA-N 395.458 5.516 30 1 GKEF CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@@H](O)CO 2356317729 NXOGCYSVLAIYAP-QFIPXVFZSA-N 380.569 5.253 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CC(=O)O 2356381263 GBTQZZZCLLAVKN-YCRNBWNJSA-N 376.537 5.530 30 1 GKEF CCCCCCC=CCCC[C@@H]1CC[C@@H](Cc2ccccc2)[C@@H](CC(=O)O)C1 2356549903 LSRRJJVKMGJGJA-DSNGMDLFSA-N 384.604 7.433 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](OC(=O)C=C(C)C)C[C@]12C 2356582628 QNNSDMYNEREBIR-CEFANGEISA-N 388.592 5.990 30 1 GKEF CCCCCCCCCCCCCCCC1=C[C@@H](OC(C)=O)C=C(OC)[C@@H]1O 2356635083 UJXRDJBMGSMMNJ-ISKFKSNPSA-N 394.596 6.231 30 1 GKEF CCCCCCCCCC=CCC[C@@H](O)[C@@H](Cc1ccc(O)cc1)NC(C)=O 2356796261 NAOUJBXEYKZIHI-DNQXCXABSA-N 389.580 5.277 30 1 GKEF CCCCCCCCCCCCCCNC(=O)Nc1c(F)cc(F)cc1F 36349685 XQPBTMJOBDQLDC-UHFFFAOYSA-N 386.502 6.927 30 1 GKEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2ccc(C(C)C)cc2)=C(C)C1=O 43260521 FBCZUYPADSNLED-OAQYLSRUSA-N 396.527 5.733 30 1 GKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 104008003 WZZXBHFRNSCUFX-HWNIBJRTSA-N 399.556 5.354 30 1 GKEF CC1(C)CC(=O)[C@@H]2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2ccc(Cl)cc2)C1 137039889 WGBQGALKPRHJNG-PMACEKPBSA-N 389.882 5.491 30 1 GKEF Cc1ccccc1[C@H](O)c1cccc([C@@H](C#N)C(=N)Sc2ccc(N)cc2)c1 169718032 WZSROIIQAKDXHT-FGZHOGPDSA-N 387.508 5.036 30 1 GKEF COc1ccc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc1 210511053 FPENEFSOQPFSAZ-NTCAYCPXSA-N 395.458 5.383 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Oc1ccc(F)c(F)c1 587625559 KHNNWDLLUSWJJH-UHFFFAOYSA-N 395.249 6.584 30 1 GKEF C#CCOc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1C 653747951 JNMPFNIGOXKDGE-JOCHJYFZSA-N 383.495 5.262 30 1 GKEF COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 1772582347 FEWPKFOCTIAZNC-XQYSVVAESA-N 393.486 5.994 30 1 GKEF COc1ccc(/C=C2\C[C@@H](C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772635704 PCYFNMVORHASPT-GAPPBQJRSA-N 396.918 5.530 30 1 GKEF CC1=C(C(=O)Nc2ccccc2C)[C@H](/C=C/c2ccccc2)C2=C(CCCC2=O)N1 1857544529 CDJOWDZMIXHTHD-APHAIJBRSA-N 398.506 5.147 30 1 GKEF CC(C)=CC(=O)CC(C)=CCCC1=Cc2c(cc(C)c(C(=O)O)c2O)O[C@@H]1C 2356831368 JOMICINGFBRNPP-MRXNPFEDSA-N 384.472 5.215 30 1 GKEF CCCCCCCCCc1ccc([C@@H]2CC[C@H](CCP(=O)(O)O)N2)cc1 36178334 IILANYBHYYNGJK-RTWAWAEBSA-N 381.497 5.341 30 1 GKEF CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCC/C(S)=N\[C@H](C)CO 38146567 YXUBMIPIMPHDIW-VUXFYNJCSA-N 377.638 6.841 30 1 GKEF CC(C)COC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 40892541 JCWSLYXCTMBEHZ-UHFFFAOYSA-N 394.474 5.744 30 1 GKEF COc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccc2F)cc1OC 43014478 IEJVKOBCLUATSC-UHFFFAOYSA-N 399.425 5.234 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCCCCc1cc[nH]c1C=O 85568882 KFRXOZCUEVYJHK-MDZDMXLPSA-N 387.652 8.578 30 1 GKEF CCCCCCC[C@H]1Cc2nc3c(nc2CN1)C[C@H](CCCCCCC)NC3 85847095 IKZOWLBWGIFDDU-PMACEKPBSA-N 386.628 5.226 30 1 GKEF biogenic CCCCCC/C=C/CCCCCCCC/C=C/CC/C=C/CCCC(=O)O 102182098 AVXZCQUJHUWUHY-NJRCAOQKSA-N 390.652 8.781 30 1 GKEF CC(C)OP(=O)(C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)OC(C)C 138932486 MOMAEGUNXAHTCP-UHFFFAOYSA-N 382.481 6.441 30 1 GKEF CCCCCCCCCCCCCCC[C@H](O)CCCCCCCC(=O)CC 158324538 CNWVPHMPEYMXEZ-SANMLTNESA-N 396.700 8.538 30 1 GKEF CCOC(=O)[C@H](/C=N/c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1 169724982 MEULRUFKOJPJCI-OTZYPNAKSA-N 387.479 5.623 30 1 GKEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)C(C)=CC)CCC[C@@]21C 2356665300 BFNBRPKAWVXVQI-UUPRHWSJSA-N 388.592 5.992 30 1 GKEF Cc1cc(N/C(=N\c2nccs2)NCC2CCCCC2)c2ccccc2n1 26153615 HEVOGWLEKZELFZ-UHFFFAOYSA-N 379.533 5.269 30 1 GKEF CCCCCCCCc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 34803711 JPOZQKWYEWWEKX-UHFFFAOYSA-N 382.456 5.480 30 1 GKEF CCCCCCCCCCCCCCC[C@@](O)(CC(=O)O)CC(=O)OCC 43422662 DTOFHRLUBVJPQF-JOCHJYFZSA-N 386.573 5.627 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1nc2ccc(C)cc2o1 44360784 UIYIJBIGRVXRIG-KHPPLWFESA-N 383.576 7.966 30 1 GKEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@H]2C)c(Oc2ccc3ccccc3c2)n1 72182817 HPTFHFSWOFWEBQ-VRXSHNCMSA-N 375.472 5.344 30 1 GKEF O=[N+]([O-])c1ccc(CS/C(=N/Cc2ccccc2)NCc2ccccc2)cc1 82047198 PAERRTRFQFMLHG-UHFFFAOYSA-N 391.496 5.174 30 1 GKEF N#Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)[nH]c1-c1ccc(Cl)cc1 103275564 CEUHIVYMBQOTEM-UHFFFAOYSA-N 389.764 5.478 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(CC)cc1 103993725 QCZZZQSWGQZTDN-NRFANRHFSA-N 379.500 5.423 30 1 GKEF C[C@@]12CCC(=O)C(Oc3ccccc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253688772 KMBJGBORVZMBPG-UXSJRDHYSA-N 378.512 5.494 30 1 GKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(N=[N+]=[N-])c2)cc1 1857572469 CDKNRXYZQQREGJ-OUKQBFOZSA-N 390.406 5.370 30 1 GKEF CC1=CC[C@]2(C)C(=O)C3=C([C@H](C)CO3)[C@H]2CC=C(C)[C@H](O)CCC(C)=CCC1 2356600180 CJJJHTLMMJCBIR-YCFYUYSTSA-N 384.560 5.666 30 1 GKEF C=C(CNC(=O)CCCC[C@H]1C[C@@H]1CCCCCCCCCCC)C(=O)OC 2356802614 SMFVGDRWBJQKEQ-VXKWHMMOSA-N 393.612 5.949 30 1 GKEF C#CCN1[C@H]2CC[C@@H]1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2 73197852 AJMNONMQZOKCTA-PSWAGMNNSA-N 393.477 5.257 30 1 GKEF CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC 82157174 CJAVPRNATZCNLN-NBRGKURFSA-N 383.617 5.490 30 1 GKEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2ccc(Cl)cc2)N1 103208433 SYFGESJTYSDXGQ-SFHVURJKSA-N 382.920 5.001 30 1 GKEF O=C(/C=C/c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1)c1ccccc1 587529412 BPWILNUASSWBQC-IGQYLQMFSA-N 398.458 5.761 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587742855 BKOXWBRJQHYGBJ-ZAIXAGPMSA-N 387.256 5.819 30 1 GKEF CCc1oc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889480 XMIHTUIXYUVCKV-UHFFFAOYSA-N 386.278 5.012 30 1 GKEF C=CCOc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(O)c2OC)cc1 1857645170 LITIHUQOOTYASC-UHFFFAOYSA-N 378.424 5.014 30 1 GKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356564602 VNMPOZPBVKWCQF-KHZGCHOXSA-N 384.604 6.098 30 1 GKEF CC(C)CCCCCCC=CCCCCCCCCC[C@@H](O)C#CC#CCO 2356639430 PQJKCAKDOAODCG-AREMUKBSSA-N 388.636 6.410 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=NCC(C)C)C=C(N)C1=O 2356815469 CRXVOXYTXCSTCL-CMEURUHUSA-N 398.591 5.510 30 1 GKEF C/C(=N\OCC#N)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760159 BXAIDRNCJIYRSL-BUVRLJJBSA-N 384.476 5.135 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SC(C)C)=CC1=O 49769701 VDDFSFAAIMBMJD-QKBJRNKPSA-N 386.601 6.279 30 1 GKEF CN(C)[C@H]1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21 72107650 SWCDFJVHIVCGDZ-FQEVSTJZSA-N 394.971 5.352 30 1 GKEF C/C(O)=N\c1cccc(Nc2cc3c(cn2)nc(-c2cccc(F)c2)n3C)c1 82083030 LUIGBDOJZSZJQH-UHFFFAOYSA-N 375.407 5.126 30 1 GKEF CCCCCCCCCCC[C@H]1O[C@@H]1CCCOc1ccc(C(=O)O)cc1 169344869 OIHAYGJZGHIJTG-FGZHOGPDSA-N 376.537 6.232 30 1 GKEF C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169368071 MECHNRXZTMCUDQ-KURGIXFVSA-N 396.659 7.641 30 1 GKEF CCCCCCCCCCCCCCCCCCCC/C=C\CCCC(=O)O 169621949 XGHRLMLHBKEUAP-DQRAZIAOSA-N 394.684 9.229 30 1 GKEF CCCCCCCCCCN1C=C2Sc3ccccc3N=C2c2ccccc21 377827771 IZQHQJFQTZJWND-UHFFFAOYSA-N 390.596 7.715 30 1 GKEF N#Cc1ccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587071593 PQOUXPSLKQNVDY-YRNVUSSQSA-N 385.854 5.837 30 1 GKEF CCCCCCCCOC(=O)C[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587477428 CKTSARCXAXCWBN-HSZRJFAPSA-N 390.520 5.362 30 1 GKEF C=C(C)COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789805 DNGCRLJSKCMSEZ-XCLFUZPHSA-N 390.296 5.167 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)c(C)c(Br)c(C)c1C 587899361 BSKOQWMQSSAMKK-UHFFFAOYSA-N 377.709 5.745 30 1 GKEF C[C@@H]1C[C@H]2C3=CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1772606107 MBANLNLVELBDFL-KHJJQCIGSA-N 377.503 5.912 30 1 GKEF COc1ccc(Nc2ncccc2C(=O)/C=C/Nc2ccc3[nH]ccc3c2)cc1 1857656211 OYXSFBULVODBAE-SDNWHVSQSA-N 384.439 5.124 30 1 GKEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CCC[C@@H]1CC[C@H](C(=C)C(=O)O)OC1 2356463958 SVMBBDHQQNUOEU-DNVJHFABSA-N 390.564 5.593 30 1 GKEF CC=C(C)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@]1(CO1)C3 2356614319 PTUVROGNDVHDLC-DXEQRZOZSA-N 386.576 5.678 30 1 GKEF O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1nc(-c2ccc(Cl)cc2)cs1 104006849 OWFWIEVMIOYCIN-JXMROGBWSA-N 383.687 5.587 30 3 GKEF CCCC[C@H](O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 13557760 KAIKQSXHFVUZAS-NMWDDECMSA-N 392.455 5.132 30 1 GKEF CC1=CC(C)(C)N(C)c2ccc(N/C(S)=N/c3ccc([N+](=O)[O-])cc3)cc21 25973446 NLJKMZQOWXMXHK-UHFFFAOYSA-N 382.489 5.256 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCC 85831557 AXIUITXPKVUQFF-MHZLTWQESA-N 396.744 9.750 30 1 GKEF biogenic CC(C)COc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br 587187438 GZESHNXJRFBWOS-ZDUSSCGKSA-N 398.304 5.654 30 1 GKEF Clc1ccc(/C=N\CCNc2ccnc3cc(Cl)ccc23)c(Cl)c1 1772639526 JFWIPPBBKJPMDX-JJFYIABZSA-N 378.690 5.726 30 1 GKEF C=C1C[C@@H]2OC[C@]3(C)CCC[C@@](C)([C@H]23)[C@@H]1CCC(C)=CC[C@@H]1OC(=O)C=C1C 2356647073 AJPYFXPUFKKLLQ-BYYILIDTSA-N 384.560 5.762 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C 36176622 SNTKYYWYFQNDPP-FGWKBAJDSA-N 398.499 5.013 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C 43260172 GYQKCLOTBBPNMG-JOCHJYFZSA-N 386.641 5.468 30 1 GKEF COc1ccc(Oc2ncccc2/C(=N/O)Nc2ccc(C(C)C)cc2)cc1 72102023 ANCXCCSPSNXUNZ-UHFFFAOYSA-N 377.444 5.254 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3cc(Cl)ccc13)CC2=O 587459380 CVALQNZQTQCFMO-QFIPXVFZSA-N 394.858 5.254 30 1 GKEF C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587509025 VYHVZCPWHWNETI-KSFYIVLOSA-N 383.850 5.389 30 1 GKEF C=C(C)COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587525107 PXPUJWDISCOGDN-QHCPKHFHSA-N 392.495 5.626 30 1 GKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 587968561 USVYALIPVXQAOP-CMDGGOBGSA-N 399.288 5.317 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(=O)C(C)C 2356606883 HUECDSPUQRRQQA-DCLXLUIPSA-N 390.564 5.776 30 1 GKEF CC(=NCCCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@H]2[C@@H]1C2(C)C 2356862325 UZGWQRKIFMTBDR-KFVVBQDRSA-N 384.564 5.664 30 1 GKEF CCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl 14234046 XIHBNMHFMGJANJ-UHFFFAOYSA-N 381.004 7.471 30 1 GKEF N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1 29233781 ISAPUGQAIWDPCS-UHFFFAOYSA-N 395.793 5.488 30 1 GKEF C=C(c1ccc(CC)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71317298 GUDDJXMJUBIWPD-DGPALRBDSA-N 398.634 8.877 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2CCc3ccccc32)c(C)c1 72103442 FTBVHWLNUXNZOX-OAQYLSRUSA-N 387.483 5.212 30 1 GKEF CCCCCCCCCCCCCC[C@@H](O)CN1CCN(CCCC)CC1 73197222 WQYBROUCJJGFSS-XMMPIXPASA-N 382.677 5.856 30 1 GKEF CC1=C(C)C(=O)C([C@@H](CCCCC(C)(C)C(=O)O)c2ccccc2)=C(C)C1=O 100820294 YKBPESBANJTLRV-IBGZPJMESA-N 382.500 5.246 30 1 GKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 257396600 CKZQOSCRZFMJSZ-KUWBRRTOSA-N 380.484 5.150 30 1 GKEF endogenous,in-man CCCCCCC[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991746 PZZWBCHEDFVPCX-INIZCTEOSA-N 385.507 6.542 30 1 GKEF CCCCCCCCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207799 WJJIAFZMTAPFKS-UHFFFAOYSA-N 385.551 7.520 30 1 GKEF CCCCCCCC(=O)NCCCc1nc2cc(C)cc(Br)c2[nH]1 587228363 PKLUFJACGVABOY-UHFFFAOYSA-N 394.357 5.043 30 1 GKEF O=C1C[C@@H](c2ccc(C#Cc3ccccc3)s2)Oc2c1ccc1c2CCCC1 587532630 RDPMDPQQJNIQMQ-QHCPKHFHSA-N 384.500 5.733 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 587902388 SYFSJMAUNFKELP-UHFFFAOYSA-N 378.815 5.400 30 1 GKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356312438 AARSTNLEOKIRTL-GUFQPGLZSA-N 382.632 7.373 30 1 GKEF C=C[C@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2oc3cccc(C)c3c(=O)c21 2356497757 XXTWDEZYEZHDNG-KBMIEXCESA-N 378.512 6.389 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@H]1C 2356545806 OROKUKZIDYKSRX-GYCJOSAFSA-N 396.483 5.405 30 1 GKEF COC1=CC(=O)C=C(C(Cl)=C2[C@H](C)CC[C@@H]3C(C)(C)CCC[C@@]23C)C1=O 2356578512 UTEDSHZVBRFFFK-NYFKNOIKSA-N 376.924 5.350 30 1 GKEF CCCCCCCCCc1conc1C(=O)/C=C/c1oc2c(c1C)CC[C@H](C)C2 95605777 OICZKQJNEIHYDL-JJJPLKNQSA-N 397.559 6.890 30 3 GKEF CCOC(=O)[C@H](C#N)[C@H](c1ccccc1SC)c1cccc2ccccc12 28865710 UKJBHLYMJLKGGB-IRLDBZIGSA-N 375.493 5.396 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O 253632802 CCZFRRDGJIMVHP-YFTBTYCASA-N 390.564 5.618 30 1 GKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CC1CCCCC1 299810291 QLJSQRVXMOGBQC-RKACRQDKSA-N 397.603 5.441 30 1 GKEF Fc1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c(F)c1F 587093684 QBCSBELHSVMEEV-UHFFFAOYSA-N 384.201 5.685 30 1 GKEF Cc1cccc([C@]2(C[C@@H](C)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569413 KWTWJXBLNQUWSM-SEIFXHLTSA-N 399.446 5.108 30 1 GKEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1CCc1ccccc1 587630734 BVSOKEZOOKJOGO-UHFFFAOYSA-N 391.877 6.160 30 1 GKEF C=C1CCC=C(C)C[C@H](OC(C)=O)C(C(C)C)=CC=C(C)CC[C@H]1OC(C)=O 2356392304 YNZHDHOLDNJBTI-RPWUZVMVSA-N 388.548 5.845 30 1 GKEF CC(C)CC=C[C@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356690882 ORSRTURWDPWBAG-IWSZWWFDSA-N 396.615 6.362 30 1 GKEF Cc1ccc(C)n1-c1cccc(/N=C(\O)CCn2c(=S)oc3ccccc32)c1 2923413 MRXAFZMDBUZZQK-UHFFFAOYSA-N 391.496 6.050 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)c1ccoc1 15164877 XYXTXIACRWPXFQ-XTUPKSGUSA-N 388.504 5.226 30 1 GKEF biogenic O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO 34852062 UGGXMNLTFKYUMB-FPYGCLRLSA-N 389.495 5.046 30 1 GKEF C=CC[C@]1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F 36487567 QAECJCPOESPYOM-SFHVURJKSA-N 380.797 5.570 30 1 GKEF CCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1O 38155587 TUXNWXKCXSJPDD-UHFFFAOYSA-N 378.513 5.731 30 1 GKEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 103522850 LHKBDKXLUFKSEL-NRTINQSCSA-N 394.298 5.755 30 1 GKEF C[C@]12CC[C@@H]3[C@H](C[C@@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 253634587 GOFPYVGJAASCMJ-HNYHEDDASA-N 376.540 5.556 30 1 GKEF Cc1ccc(Nc2nccc3ccc(NCc4ccc(C(=O)NO)cc4)cc23)cc1 473096437 ZCIBQKDQRYCXGB-UHFFFAOYSA-N 398.466 5.018 30 1 GKEF O=C1/C(=C/c2ccccc2)Oc2cc(O)c(-c3ccc(C(F)(F)F)cc3)cc21 1772594333 VXSRECFQBNMFIH-JMIUGGIZSA-N 382.337 5.694 30 1 GKEF COc1ccc(/C=C2\S/C(=N\c3ccc(C(C)(C)C)cc3)N(C)C2=O)cc1 1857567405 QLEQFYUDXSOXNY-IVTNFPRSSA-N 380.513 5.227 30 1 GKEF C=C1[C@@H](CCC(C)=CCOC(C)=O)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1OC(C)=O 2356385255 KNTOFVMVMOOLLQ-GBEXAXCTSA-N 390.564 5.616 30 1 GKEF CC1=C2C[C@@]34[C@H]5CCC[C@@]3(CC#CC[C@@]36C=C[C@H]4[N@]4C[C@]43CCC6)[C@@]2(CC1)[C@H](C)C5 2356779915 YVFOXFLFOILSIS-IQZZNEAZSA-N 399.622 6.260 30 1 GKEF C=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCC)CC1 72121449 LKANHBVEUHYHFG-UHFFFAOYSA-N 393.680 6.333 30 1 GKEF N#Cc1nc(Cl)cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587093786 UHSCVGRCMVQFLG-UHFFFAOYSA-N 390.674 5.188 30 1 GKEF N#Cc1cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2cc1C(F)(F)F 587120709 TZFFSFDLPIDWHL-UHFFFAOYSA-N 395.266 5.015 30 1 GKEF CCCCCCCCCCCc1cnc2cccc3c2c1-c1ccccc1C3=O 587207160 JAWVVWMESIPOHH-UHFFFAOYSA-N 385.551 7.520 30 1 GKEF CCc1cc(C)cc(CC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877649 DNDCUHDOABUFKI-UHFFFAOYSA-N 388.338 5.137 30 1 GKEF CCC1(CC)c2ccccc2-c2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587908717 HJVWYNUHBFSCOU-UHFFFAOYSA-N 386.922 6.835 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ccc(C)cc12 587911085 HMIMNULYKBTTGX-UHFFFAOYSA-N 395.886 5.795 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(F)c1OCc1ccccc1 587915840 XKVOXNOJBIAYIN-UHFFFAOYSA-N 381.834 5.049 30 1 GKEF C(=N/Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)\c1cc2ccccc2s1 1857552204 NSCPULFLFBESLD-FSJBWODESA-N 393.581 6.272 30 1 GKEF CCCCCCCCn1cc(CNCC2C[C@@H]3C[C@H]3C2)c2ccc(OC)cc21 1857634542 NWPXIWAZODFGHT-NHCUHLMSSA-N 382.592 6.146 30 1 GKEF CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946890 ULWNKRZBEQGCRF-OSJZSDDUSA-N 384.648 7.885 30 1 GKEF C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137623854 AQZKOFZGLJSRLJ-PXBBAZSNSA-N 398.675 7.555 30 1 GKEF Fc1c(Br)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901573 NMBBJTQVIQSPDW-UHFFFAOYSA-N 381.204 5.124 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 587911831 SXIKBZRQLBUMAL-UHFFFAOYSA-N 394.857 6.113 30 1 GKEF C=CC[C@]12C(=O)C=C(OC)[C@](O)(CC=C(C)C)[C@@H]1CC=C(C)[C@H]2CC=C(C)C 2356873573 ZFYRDSZNLODLBN-YENTXNKWSA-N 384.560 5.688 30 1 GKEF Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@H]1c1ccccc1 263590275 GPCOIDYIBJSSGB-AREMUKBSSA-N 377.491 6.364 30 3 GKEF CC1(C)CCC[C@@]2(C=O)[C@H]1CC[C@@]1(C)[C@@H]3Cc4cc(O)ccc4O[C@@]3(C)CC[C@@H]12 34575847 RYXAKJYTPYDEOI-SQRMQMBQSA-N 396.571 5.924 30 1 GKEF C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 95587223 TWKRFLWDMHZWHO-JYFOCSDGSA-N 398.289 5.058 30 1 GKEF COc1ccccc1C(=O)/C=C/c1ccc(/C=C/C(=O)c2ccccc2OC)cc1 169306887 YAZYYHXMMDFZBM-YTEMWHBBSA-N 398.458 5.496 30 1 GKEF C=C[Si](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC 195478749 IJJVKDGLHWCWPT-ZKVQOGCXSA-N 394.631 5.346 30 1 GKEF N#Cc1cc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2cc1C(F)(F)F 587055641 VWNZYSLNVUWDNX-SNAWJCMRSA-N 382.172 5.931 30 1 GKEF C=C(Cl)COc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587461007 VUMRTQWBFKGUTK-JOCHJYFZSA-N 386.875 5.357 30 1 GKEF Cc1ccc([C@H](C#N)[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963192203 IWVVQXSFHKVUKM-KKUQBAQOSA-N 377.491 5.466 30 1 GKEF CC(C)=CCC[C@]1(C(=O)O)[C@H]2CCC(C)=CCCC(C)=CC[C@H]1CC[C@H]2C=O 1857626642 HGOFRFROKBOJJV-KELBGUDLSA-N 386.576 6.502 30 1 GKEF CC(C)=CCC[C@@]1(C(=O)O)[C@H]2CC=C(C)CCC=C(C)CC[C@H]1[C@]1(CC2)CO1 2356393652 OWVLOVXPEXDJOR-OPBMBUAESA-N 386.576 6.456 30 1 GKEF CCCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2c(C)cc(C)cc21 2356826662 SVKKHBXWHYEZTG-UHFFFAOYSA-N 395.611 6.592 30 1 GKEF COc1cc(OC)c2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2c1 26721746 VYURVPVEVBZGHS-UHFFFAOYSA-N 397.434 5.660 30 1 GKEF N#Cc1ccc(C(F)(F)F)cc1/N=N\Nc1cc(C(F)(F)F)ccc1C#N 27988358 RDVUDZNNIJSPIJ-UHFFFAOYSA-N 383.255 5.578 30 1 GKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 72108881 OIMXTYUHMBQQJM-RUEXCWEXSA-N 392.627 7.459 30 1 GKEF C=CCc1ccc(O)c(-c2ccc(O)c(-c3ccc(C(=O)OCC)c(C)n3)c2)c1 73293826 DAXGCTBDONUKEL-UHFFFAOYSA-N 389.451 5.040 30 1 GKEF CC[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)O[C@@H]1c1ccccc1 169363422 MHSMANNOLZHLQL-UGZREZBTSA-N 385.507 6.488 30 1 GKEF CCc1cccc2c([C@@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587527737 WJXPUHVRUZTLGF-RUZDIDTESA-N 384.479 5.383 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)c([C@@H](C)O)s2)cc1 587921029 SLEUBTGZMOKLCW-CQSZACIVSA-N 383.900 5.234 30 1 GKEF CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1 49767290 RRVPLNYPDKQKAN-UHFFFAOYSA-N 378.516 5.587 30 1 GKEF C=C1C[C@]2(CC[C@@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 85547209 BELUAFNGWQJOGC-AGRMSFSESA-N 384.604 5.886 30 1 GKEF biogenic,in-vitro C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1C[C@H](OC(C)=O)c1ccoc1 95913639 XYXTXIACRWPXFQ-UZCBEENBSA-N 388.504 5.226 30 1 GKEF biogenic,in-vitro CCCCCCCCCCCC[C@@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O 103191323 YUURHBVLCXLQGU-GOTSBHOMSA-N 393.612 5.650 30 1 GKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 139387390 LPCCWNZUAOLAPI-LKGWFGLDSA-N 396.615 6.696 30 1 GKEF CCCCCSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O 253637574 ICNOWPLHIDQDJI-KCWNILAYSA-N 388.617 6.339 30 1 GKEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccc(Br)cc1 299823903 BYGLQZRVIDBAGE-ZDUSSCGKSA-N 375.287 5.458 30 1 GKEF CCCCCCC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601398 DHIINOWIUPULAC-MOADCYBESA-N 394.511 6.253 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2 587907586 OCFRCRAUBURTKU-UHFFFAOYSA-N 397.902 5.042 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(N)c(NC2CCCCC2)c(F)c1F 587914611 DVRCLSSLCZRBPH-UHFFFAOYSA-N 390.861 5.353 30 1 GKEF C[C@@H](Oc1cncc(-c2ccc(C#N)s2)c1)c1c(Cl)ccc(F)c1Cl 1857654672 AKJLHSCLNWWZQR-SNVBAGLBSA-N 393.270 6.268 30 1 GKEF CC(C)[C@@H]1C=C[C@]2(C)Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(O)c3[C@@H]2C1 2356458985 XJODSYDWNGXKRJ-UZEJHQAJSA-N 390.479 5.461 30 1 GKEF CCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C=C(C)C(=O)OC 2356690863 NVAUZWKGQXWJPU-DNQXCXABSA-N 394.684 8.639 30 1 GKEF CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC(C)=O)c1 2356820579 FMPIFABORGZGFA-UHFFFAOYSA-N 390.564 6.944 30 1 GKEF C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(C2CCCCC2)cc1 5480224 PMPBDPHVBHLCIJ-OVVQPSECSA-N 386.495 6.860 30 1 GKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34495810 BPAINMSLWPFYPI-ROOYLRQDSA-N 398.631 6.488 30 1 GKEF biogenic CCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 42889418 JQXKUQVEHIHCEL-BMRADRMJSA-N 376.537 6.355 30 1 GKEF C[C@@H](CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 45357227 WEGBYIMIALFDLG-VEMGOHLESA-N 397.543 7.192 30 1 GKEF CC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66076680 ZRRPWFGCNTYIRS-UHFFFAOYSA-N 398.575 5.372 30 1 GKEF CCCCCCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21 72114679 YAGXDWIXKMATMZ-UHFFFAOYSA-N 389.605 8.085 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2c(F)cccc2F)c(C)c1 72182533 LRPJDPFLZSVOAG-UHFFFAOYSA-N 397.425 5.003 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)O 102183950 UFOOFOUFKSIFCD-DJYGDJEFSA-N 382.629 7.420 30 1 GKEF in-vitro CCCc1c(O)ccc2c1O[C@](C#Cc1ccccc1)(c1ccccc1)CC2=O 587479474 DIYZNANVMRBCJV-SANMLTNESA-N 382.459 5.257 30 1 GKEF Cc1cc(C)cc(C(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)c1 1857761552 MBMHIIFPEGPMGG-ZHACJKMWSA-N 395.462 5.328 30 1 GKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(=C)C)O[C@H]1C3 2356459551 QZYRPCXYTKJUNJ-UTSGNWPNSA-N 380.484 5.074 30 1 GKEF CON/C=C(\C=Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 263592179 OIFVVJUWORKPIZ-IUAJGUFUSA-N 390.192 5.302 30 3 GKEF CCc1nc2c(o1)C(=O)C(Sc1ccccc1)=C(Sc1ccccc1)C2=O 45245105 WCGHBMIHBWGCNI-UHFFFAOYSA-N 393.489 5.412 30 1 GKEF CN(C)c1ccc(/C=C2\CCC3=CC4(CC[C@@]3(C)C2=O)SCCS4)cc1 71296462 ULJJBXSNFCMXQU-PVGBUVFQSA-N 385.598 5.402 30 1 GKEF CCCCCCC/C=C/Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991799 QMULWMZPKGJQJV-CMDGGOBGSA-N 385.507 6.611 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3c(CC)cccc13)CC2=O 587483643 NLVDZLDVPMJPOI-XMMPIXPASA-N 388.467 5.163 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccn3)c(C(F)(F)F)[nH]c2c1 587626515 WNPVCMHYAXMALB-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF CCCCCCCCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821161 SRTLURTWSBRZMQ-IERDGZPVSA-N 398.404 7.084 30 1 GKEF COc1ccc(-c2cccc(C(=O)O)c2)c(C#Cc2cc(Cl)ccc2OC)c1 587901668 MNMDXFSMXHGEIS-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF N#CCCCCC[C@]1(c2ccccc2F)NCCc2cc(-c3ccccc3)ccc21 962667335 NRLMTCLYYKNBEJ-MHZLTWQESA-N 398.525 6.356 30 1 GKEF O=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1CS 1772588527 AVVWYFAHPKQFMP-UHFFFAOYSA-N 380.309 5.519 30 1 GKEF C=CCCC=CC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 2356431909 JOOSDMFXDYLQBI-ZEQRLZLVSA-N 384.560 5.341 30 1 GKEF CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@@]12C 2356432764 LQEYGBHACPWUTB-XZDIRCTPSA-N 397.603 5.203 30 1 GKEF COc1ccc2c3c([nH]c2c1CC=C(C)CCC=C(C)C)C(=O)C=C(C)C3=O 2356612106 UKQCBJIWHJPTSS-UHFFFAOYSA-N 377.484 5.737 30 1 GKEF COc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1 45245829 SWZXKBUPFISEFY-ZZXKWVIFSA-N 380.451 5.666 30 1 GKEF CC1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 49033708 WQMRPCPDTDGHQH-HCLOSCIASA-N 389.326 5.872 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/O[C@@H](C)c1ccc(Cl)cc1 103180726 XEOUFGALJLJANO-IGAFMUHMSA-N 384.863 5.484 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3cccs3)C[C@]21C 253636842 VXJUEZQVBUJYLC-OMDOPDFPSA-N 378.537 5.012 30 1 GKEF Fc1cccc([C@H]2C[C@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587162682 YDFDOESYWBJIBD-VXGBXAGGSA-N 388.286 6.011 30 1 GKEF CCOC(=O)c1csc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)n1 587920324 DENOEGUTRZYPJJ-UHFFFAOYSA-N 397.883 5.049 30 1 GKEF C[C@]1(c2cnc3cccnc3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191689 HHAZVFQLLQAQQG-FTJBHMTQSA-N 390.490 5.016 30 1 GKEF CCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCC 2356422227 KDRQUXQQNFOTAO-FCHUYYIVSA-N 383.617 5.272 30 1 GKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356727689 ROLSKNVQSMYGNB-GUFQPGLZSA-N 382.632 7.517 30 1 GKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(C)C)cc1 28822601 IRYBTTRSBWJCIU-UZYVYHOESA-N 392.659 6.445 30 1 GKEF CCCCCCCCCCCC[C@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O 103191314 YUURHBVLCXLQGU-DHIUTWEWSA-N 393.612 5.650 30 1 GKEF C=CCc1cccc2nc(COc3ccc4c(CCCC)cc(=O)oc4c3)[nH]c12 586918498 MRYWPIBVUNFTAD-UHFFFAOYSA-N 388.467 5.319 30 1 GKEF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587014028 GHXAABLDJKKKQL-UHFFFAOYSA-N 386.267 5.235 30 1 GKEF CCCCCCCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279527 KDGBROAGNHYMCX-UHFFFAOYSA-N 387.520 7.615 30 1 GKEF COc1ccc(C(=O)c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1F 587916780 UBEUUPRBARYOBB-UHFFFAOYSA-N 394.829 5.127 30 1 GKEF COc1ccc(/C=C/C(=O)c2cccc(OC(=O)N(C(C)C)C(C)C)c2)cc1 1772640187 AUIGPBBRBPINCZ-SDNWHVSQSA-N 381.472 5.209 30 1 GKEF O=C(O)[C@H]1CCCN(CCCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1 1857631837 SUQCNZSNLGXHRK-VQERKYHCSA-N 375.472 5.030 30 1 GKEF CC(C)CCCCCCC=CCCCCCCCCC[C@H](O)C#CC#CCO 2356639431 PQJKCAKDOAODCG-SANMLTNESA-N 388.636 6.410 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 2356807637 XYJDJPIPXFRIGW-VTJYPBOBSA-N 392.627 7.459 30 1 GKEF CCSC1(SCC)C[C@H](Cc2ccc(OC)cc2)N(/C=N/C(C)(C)C)C1 1629153 CYUAVZNVMAHTLK-RMDTYCCRSA-N 394.650 5.341 30 1 GKEF CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C 1997144 NAQPJCDULHJGLW-NJNXFGOHSA-N 379.500 5.441 30 1 GKEF CCCCCCCCC[C@H]1C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@H]1O 14963894 NQMRANMQOOVNOD-VKHCPXMCSA-N 398.631 6.976 30 1 GKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1 35419525 TYOHOUSPCQVYAY-JLHYYAGUSA-N 390.895 6.150 30 1 GKEF CCCCCCCCCCCCN1CCN2CCc3cc(O)c(O)cc3[C@@H]2C1 49774425 GTAJKHRGCSONIO-QFIPXVFZSA-N 388.596 5.234 30 1 GKEF CCCCN(CCCC)C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574395 JTSDNRRSPVNLFF-UHFFFAOYSA-N 375.275 5.089 30 1 GKEF biogenic CCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 72111487 POXWRQLRLXPOKT-UHFFFAOYSA-N 375.580 6.554 30 1 GKEF CC1(C)[C@H](/C=C/Cl)[C@H]1CC(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 103215990 SFYMKJZMEHMOJI-HVGCMSPYSA-N 395.886 6.002 30 1 GKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255194007 ALAYAXMTAIVXMW-ZRKHGVCBSA-N 398.675 7.555 30 1 GKEF N#Cc1cc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1C#N 587071769 RAUXVQVHHOBAAU-UHFFFAOYSA-N 384.826 5.206 30 1 GKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421303 PBOUKZWGYPBVOL-DYESRHJHSA-N 388.385 5.323 30 1 GKEF N#Cc1cccnc1Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587519031 TZTLFXXHUJZMGJ-QHCPKHFHSA-N 396.446 5.331 30 1 GKEF Cc1c(-c2cc(F)c(F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626526 WURLRVDWCKGZRA-UHFFFAOYSA-N 397.240 6.598 30 1 GKEF CSc1ccc2c(c1)[C@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209781 XMZVGKQXILCBKV-UIOOFZCWSA-N 396.559 5.721 30 1 GKEF C=C1C=C2[C@@]3(C)[C@@H](CC=C[C@]34[C@@H]1C4(C)C)CC[C@]21CCC2(CCCC2)[C@@H]1CO 2356359433 KPDJTJLXFILHAA-PVTFTMFOSA-N 378.600 6.450 30 1 GKEF COC(=O)C(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC(=O)CC1(C)C 2356465987 NRLVZXUWVPUCFW-DEOSSOPVSA-N 394.555 6.228 30 1 GKEF Cc1ccc(/C(=N/O)NCc2ccco2)c(Oc2cc(Cl)ccc2Cl)n1 72180559 LUDFINUUDSVEOG-UHFFFAOYSA-N 392.242 5.008 30 1 GKEF Cc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1 73223464 AYHMSPKJACQCFT-QRVIBDJDSA-N 393.899 6.496 30 1 GKEF O=C(/C=C(\O)c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 101686989 JGPPUIUVMPWHSH-YWEYNIOJSA-N 385.062 5.294 30 1 GKEF CCCCCC/C=C\CCCCCCCC/C=C\CC/C=C\CCCC(=O)O 102182106 AVXZCQUJHUWUHY-STAGDXFWSA-N 390.652 8.781 30 1 GKEF CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O 195777731 YDMWRMAVZBIYIS-ZOYVVNLYSA-N 394.599 7.547 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN 299838821 RFFXKIZICAEOPB-UHFFFAOYSA-N 397.692 5.774 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)[C@H]1COc2ccccc21 299871595 YUCNTOGVRHXHGX-QHCPKHFHSA-N 388.592 7.187 30 1 GKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccc(F)c(F)c1 587625184 BGDZXBNCMZMLBB-UHFFFAOYSA-N 393.277 6.383 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 587906722 PSNWXWWZXMIQAP-UHFFFAOYSA-N 393.273 5.717 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@H](C(F)F)CC2 963196640 XQBPEDCAGVTQQY-BGWNEDDSSA-N 380.482 5.850 30 1 GKEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC 2356679048 DLKBIWZQBIBLDR-GVIRJEMTSA-N 378.553 5.308 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C2=C(C1=O)[C@H]1C=C[C@H]2C1 2356725206 LAMLFNIDEMKJLA-UGCABYRESA-N 392.539 5.642 30 1 GKEF C=C1CCC2=C(C)[C@H](C)CC[C@@]2(C)[C@@H]1Cc1cc(O)c(CC(=O)OC)cc1O 14650423 SIFBYOROOILJHS-UHXKVLTISA-N 384.516 5.075 30 1 GKEF biogenic C=C[C@@](C)(CCC=C(C)C)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2 15204666 VUYJVFLUTXUTSL-VWLOTQADSA-N 394.511 6.176 30 1 GKEF biogenic COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCc2ccccc2)c1 27725309 HZRGVXHKYQFLAJ-JOCHJYFZSA-N 383.535 5.201 30 1 GKEF CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)c(O)c1 43300437 MATPSJVZAUDVEP-UHFFFAOYSA-N 398.499 5.841 30 1 GKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)CC 43523598 ZVGYCTXUNUDZLC-YIVRLKKSSA-N 381.557 5.362 30 1 GKEF CCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 98082163 IQERYVBKMISTOL-ZXVVBBHZSA-N 394.559 6.527 30 1 GKEF Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Nc1ccccc1 299829664 KWIIYCMEOXTZGD-UHFFFAOYSA-N 391.496 5.277 30 1 GKEF FC(F)(F)c1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(C(F)(F)F)c1 587094524 AWRJSYLNFIURIE-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2 587907821 QCXYARMOPPVHMZ-UHFFFAOYSA-N 397.902 5.436 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@H](CCc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 653753976 GDBQGAJBAPVDMI-YNDVRPKCSA-N 390.567 5.946 30 1 GKEF CC(C)(C)OC(=O)n1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21 1772642305 HGZBXVSCIKHKMK-QGOAFFKASA-N 391.442 5.776 30 1 GKEF CCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 1857549477 OFAPAEHNXLRTTB-FGEXJBCWSA-N 387.523 5.023 30 1 GKEF C=C[C@]1(C)C[C@@H](C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 2356471534 YYTDIFAVQFQGAJ-IQGLISFBSA-N 394.511 6.095 30 1 GKEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)cn2)c1 72184373 ZQPWTIFAYNBTOL-HKUYNNGSSA-N 381.520 5.431 30 1 GKEF O=C1C[C@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl 98208398 WOBNNXBIQRYYDO-SNVBAGLBSA-N 399.726 6.655 30 1 GKEF C=C1C[C@@H]2[C@H](CC[C@]3(C)C(c4cncc(F)c4)=CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 141055974 LDVWQQQAVALZQA-WRUJZFPBSA-N 375.487 5.688 30 1 GKEF N#Cc1c(-c2ccccc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626766 WIDVWHLEMMCKKM-UHFFFAOYSA-N 388.698 6.398 30 1 GKEF CCCCCCCC[C@]1(CCC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962618264 BYRSPQRQULWNCU-NTKDMRAZSA-N 375.597 6.326 30 1 GKEF CCCCCCCCCCCc1ccc(C=C2N=C(c3ccc[nH]3)C=C2OC)[nH]1 2356465797 HIYSWASSDOXZLC-UHFFFAOYSA-N 393.575 6.790 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)OC1 2356733174 CJOXXTDBRYSHFY-MIXOYVSQSA-N 386.576 5.746 30 1 GKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC/C2=N\O 5887365 VREWEALEZAJOQR-DFGBMPINSA-N 387.564 5.691 30 1 GKEF CCc1c([C@@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O 40584875 CVCBNBJXDQWOEX-FQEVSTJZSA-N 389.524 5.176 30 1 GKEF C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3cc(Cl)ccc3Cl)nc2)C1 72103274 LRRMHUIWYJVZHK-XXVYAKAVSA-N 394.302 5.294 30 1 GKEF O=C1/C(=C/c2cccc3cnccc23)CCC/C1=C\c1cccc2cnccc12 72190026 BJGPXDMLZSYWLM-OZNQKUEASA-N 376.459 6.003 30 1 GKEF biogenic O=CCCC[C@@]1(Cc2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506275 JROBSOGZUNGHOO-XMMPIXPASA-N 380.459 5.020 30 1 GKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1C 587626620 VFOCSAQFNCCVGU-UHFFFAOYSA-N 382.307 6.361 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc2ccc(C)cc12 587914334 BDDBZNOZSSLARV-UHFFFAOYSA-N 375.777 5.624 30 1 GKEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OC(=O)CC)c(OC)c1 1857590909 DOWWDZIQSJLLLV-UHFFFAOYSA-N 382.456 5.269 30 1 GKEF C=C(CCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC)CC[C@@H]4C3=CC[C@H]21)C(C)(C)CC 2356586805 ONJGEKRCOJEESO-QSTQZVMESA-N 398.675 7.963 30 1 GKEF CC[C@@H](C)C[C@@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356795083 IHCAHPLRTXSTEU-UXHICEINSA-N 393.612 6.203 30 1 GKEF CCC[C@H](CCc1ccc(O)c(OC)c1)O/C(S)=N/CCc1ccccc1 13489514 BAQRPYAPZOSMRV-LJQANCHMSA-N 387.545 5.047 30 1 GKEF C#CCOc1cc([C@H](C)[C@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 59688010 PGNHULSFKPCZEQ-RTBURBONSA-N 391.555 6.708 30 1 GKEF CCCCCCCCCC/C=C\C/C=C\CCCCCC1=C[C@](C)(O)OC1=O 140269717 ZLOQPIXRPCAYRA-RXZGVXIYSA-N 390.608 7.162 30 1 GKEF CCCCCCCCCCCCOC(=O)CCCCCCCC[C@H](C)CC 169622345 BJILWAAYHASFCQ-XMMPIXPASA-N 382.673 8.617 30 1 GKEF Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)cc1 169718018 WNCUHYQHLKRJDN-KNQAVFIVSA-N 387.508 5.036 30 1 GKEF CNc1cccc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c1 587236518 XCLXPCHIIUOHPB-UHFFFAOYSA-N 392.384 5.829 30 1 GKEF Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1coc2cc(C#N)ccc12 587278356 PKXJYEPNLPBPGC-UHFFFAOYSA-N 397.217 5.806 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4ccc([C@H](C)CC)cc4c3C#N)c2C)cc1 587644105 ZUNZRUXZHLAMBO-QGZVFWFLSA-N 395.550 7.190 30 1 GKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)cc1F 587854012 DLVVADHQMQMDGI-UHFFFAOYSA-N 376.218 5.256 30 1 GKEF CCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O 64527843 BOZAKLGASKUEFD-QTJGBDASSA-N 398.628 6.065 30 1 GKEF CC(C)NC(=N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66076554 KDKANEACODGPNQ-UHFFFAOYSA-N 381.523 5.021 30 1 GKEF CC(C)(C)c1ccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)cc1 95593738 KUUQMFOQOJHQSR-YYADALCUSA-N 388.540 5.118 30 1 GKEF Cc1cc(N(C)C)ccc1CNc1cc(Cl)c(/N=C/N(C)C)c(Cl)c1 101151616 WCZAUIVFSAQILK-FSJBWODESA-N 379.335 5.201 30 1 GKEF c1ccc([C@@H]2CC(=NNc3nc4ccccc4s3)C[C@@H](c3ccccc3)N2)cc1 103173829 MAXFWVVCPMQXMX-VXKWHMMOSA-N 398.535 5.930 30 1 GKEF CCCCCCCC(=O)CNc1cc(-c2ccccc2)nn1-c1ccccc1 145788346 FCAONTDEABFDLG-UHFFFAOYSA-N 375.516 5.881 30 1 GKEF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587074616 YHZQTRSIBDLDER-UHFFFAOYSA-N 378.262 6.384 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1ccc(C#N)cc1)CC2=O 587470954 XFGWTCOYUXRJMY-SANMLTNESA-N 397.474 5.434 30 1 GKEF C=CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(OC(F)(F)F)c1 587915062 REVBDYYJKVITRZ-UHFFFAOYSA-N 382.765 5.212 30 1 GKEF Cc1cc(Cl)cc(C)c1Oc1cnc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 1857761282 KPYPVTVWDXFNLT-UHFFFAOYSA-N 394.818 5.668 30 1 GKEF C=C1CC[C@H](OC=O)C(C)(C)[C@@H]1CCC(C)=CCCC=C(C)CCC=C(C)C 2356330841 BVBDSKMFBNDVTM-RPBOFIJWSA-N 386.620 7.720 30 1 GKEF C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356370489 AQHMFJMIFAKMIV-LNCRNLGHSA-N 398.631 5.749 30 1 GKEF COC1=C(O)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)C1=O 2356493604 ZLTFLFCUZANMSK-IRFCIJBXSA-N 376.537 5.408 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 2356626107 LECKCPJQDIJGJF-DNSSSGAOSA-N 398.631 6.200 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356644160 VDLHLHQWKDREBM-JUTOMJJLSA-N 398.631 6.201 30 1 GKEF C=C1[C@H](COC(=O)/C=C/c2ccc(O)c(OC)c2)C[C@@]2(C)CCCC(C)(C)[C@@]12C 14765739 KWIBQPCBODTZDX-BKYBDQKKSA-N 398.543 5.756 30 1 GKEF CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1C(F)(F)F)c1cccc2ccccc12 28865685 QSQIOLZIBXSXMS-TZIWHRDSSA-N 397.396 5.693 30 1 GKEF Cc1cc(/N=C(/Nc2nccs2)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1 33865794 VOMKUDXPYCVXAU-QILLFSRXSA-N 393.560 5.514 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2ccc(F)c(C(F)(F)F)c2)C(C)(C)CC[C@H]1O 40865386 YKBOKCNBXNONMY-FCPFTTJTSA-N 382.397 5.480 30 1 GKEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](CCc1ccccc1)c1ccc(Cl)cc1)C2 49047159 UGLLIMHKTDLADI-ZRBLBEILSA-N 382.935 5.643 30 1 GKEF CCCCn1ccc(-c2ccc(Oc3cccnc3C)c(Cl)c2)c(C#N)c1=O 84669958 TVIKRNLSTSDXOX-UHFFFAOYSA-N 393.874 5.336 30 1 GKEF COc1cc2c(cc1OC)/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)CC2 84759549 PNTQLLHEAPXEAS-XQNSMLJCSA-N 399.903 5.243 30 1 GKEF CC1(C)CC(=O)[C@@H]2C(=NC3=C(C(=O)c4ccccc43)[C@@H]2c2ccc(Cl)cc2)C1 137039987 WGBQGALKPRHJNG-UXHICEINSA-N 389.882 5.491 30 1 GKEF CCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12 169331084 JRVUERMJVDHVBH-UHFFFAOYSA-N 376.588 8.111 30 1 GKEF Cc1ccc(C(=O)/C=C/c2cc(/C=N/c3nccs3)c(O)c(C(C)C)c2)cc1 169334396 KOHGYXALIUQPKC-HQUXDSKKSA-N 390.508 5.927 30 1 GKEF CCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1 238746270 YBZFVTUJHRBZMO-FOCLMDBBSA-N 388.592 7.430 30 1 GKEF N#Cc1cccc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12 587072968 AHVPTPBRILINAO-XDJHFCHBSA-N 383.882 6.261 30 1 GKEF N#Cc1cccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)c1 587507718 RXGFFJRDXPKPBA-VWLOTQADSA-N 379.459 5.811 30 1 GKEF CC(C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1 1772597101 HLLKQKQKFAGQIX-SSDVNMTOSA-N 399.903 5.411 30 1 GKEF CCCCCCCC[C@H](CCCCC)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356362961 IXDNIQDLZPLILM-FCHUYYIVSA-N 390.612 7.163 30 1 GKEF CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@]12C 2356398680 ZDRZYSABUKSQCN-CKBKHPSWSA-N 396.527 5.211 30 1 GKEF CC(C)CCCCCCC#CCCCCCCCCC[C@@H](O)C#CC#CCO 14592770 RAXHFMNIGMNARH-AREMUKBSSA-N 386.620 5.857 30 1 GKEF biogenic CC(=O)Oc1cc(C)c(O)cc1C/C=C(\C)CCC/C(C)=C\C(=O)CC(C)C 137270424 ABJRGWIGTXMLIB-BHOLAXHDSA-N 386.532 5.847 30 1 GKEF N#Cc1cccc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c12 587060690 RQUVOLFHGFWJMP-UHFFFAOYSA-N 380.838 5.970 30 1 GKEF C#CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587480514 KSIWHPIASTXOSR-HSZRJFAPSA-N 386.447 5.216 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587745021 IZBNPFLAHVSBPO-MTNBJQBKSA-N 387.256 5.819 30 1 GKEF CCCCCCCCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813222 NITWFWZLYBCWNO-QRWLVFNGSA-N 384.377 6.478 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)c3cccs3)cc2c1 587920350 DWYHXLPMGUEDKA-UHFFFAOYSA-N 392.863 5.787 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@H](n1ccnc1)C2 963190273 DVMKLIUUDCWDPD-ICDZXHCJSA-N 382.511 5.017 30 1 GKEF C=C(C)/C=C/C[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857554859 JLJVIEXZXKXNAZ-NTVZYOSDSA-N 390.479 5.705 30 1 GKEF C=C1CC[C@@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1 1857621843 XXKXCRGLMFAXTK-IFMALSPDSA-N 382.500 5.252 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1 49032769 GTJUESKPUVZGKA-NWACQXESSA-N 389.326 6.016 30 1 GKEF Cc1cc2c(cc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)(C)CCC2(C)C 64540009 WVDUOHMRAFYRID-MDZDMXLPSA-N 377.484 6.148 30 1 GKEF COc1ccc(/C=N\N=c2c3ccccc3[nH]c3ccccc23)c2ccccc12 64599962 CQQNMMMRKUUKGI-QQXSKIMKSA-N 377.447 5.418 30 1 GKEF Fc1ccc2c(c1)-c1cc(n(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)n1)O2 587873550 DMRGIHYTEZQYDD-UHFFFAOYSA-N 392.205 5.359 30 1 GKEF COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 653899387 OVHCUFGCGXLQDV-MSUUIHNZSA-N 395.462 5.356 30 1 GKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356284918 XFPWUGLDJACLNZ-GFOGYIRDSA-N 396.659 7.763 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C(NC[C@@H](C)CC)=CC1=O 2356653773 KEOAEQSUJXRYRG-LXCUKOSASA-N 397.603 5.773 30 1 GKEF C=CCc1ccc2c(c1)[C@@]1(CC=C)C=Cc3oc4ccc(CC=C)cc4c3[C@H]1O2 15212873 NIFFIXTUCXPQDI-KAYWLYCHSA-N 380.487 6.864 30 1 GKEF biogenic COc1ccc(/C=C/C(=O)c2cccc(Oc3cccc(O)c3)c2)cc1OC 40380120 JKPCDKNGEUXMKN-PKNBQFBNSA-N 376.408 5.098 30 1 GKEF O/N=C(\CSc1ccncc1-c1ccccc1)c1cc(Cl)sc1Cl 95579199 IXRMDBAFPTZNIF-KGENOOAVSA-N 395.336 6.088 30 1 GKEF CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(F)cc32)=C(O)C1 101200166 FCIXNPVOQSFCLE-LJQANCHMSA-N 384.447 5.146 30 1 GKEF C[C@@]1(c2cccc(N=[N+]=[N-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330874 CBXZTPSMRTYSHY-UNMCSNQZSA-N 389.386 5.747 30 1 GKEF N#C[C@@]1(Cc2ccc(F)cc2)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502249 BXTCSGGJGXLNFP-LOSJGSFVSA-N 389.470 5.345 30 1 GKEF CCN(CCC#N)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587509216 YTTHQXQDTNDPKL-DEOSSOPVSA-N 388.511 5.320 30 1 GKEF C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587576815 KSTFWSOCXVTVNU-RCZVLFRGSA-N 397.430 5.236 30 1 GKEF COc1ccc(Cl)cc1C#CCc1ccc(NC(=O)OC(C)(C)C)c(F)c1 587916846 WHHJSRYIBUDQDE-UHFFFAOYSA-N 389.854 5.429 30 1 GKEF CC(=O)Oc1cc(C)c(O)cc1CC=C(C)CCCC(C)=CC(=O)CC(C)C 2356510462 ABJRGWIGTXMLIB-UHFFFAOYSA-N 386.532 5.847 30 1 GKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCOC(C)=O 2356694231 XPGASJBKSKJWKV-WDIUULMDSA-N 378.553 5.308 30 1 GKEF CC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 6038022 OAICPORQJIVREU-SGCXAXHESA-N 382.588 6.140 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCCS(=O)(=O)CC(N)=O 43352353 BKWHZLVUUBROEQ-UHFFFAOYSA-N 375.619 5.148 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c1 72184766 BRFKKVGYOTXXMF-MJGOQNOKSA-N 395.547 5.739 30 1 GKEF C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CC#N)cc4)n[nH]c2-3)CC1 101106220 RVPBZENCLAAXGH-VVOJOOEHSA-N 396.538 5.382 30 1 GKEF C=CCc1cccc2nc(COc3ccc(Cl)cc3Br)[nH]c12 586975960 AGQNIBQOTUPOGY-UHFFFAOYSA-N 377.669 5.286 30 1 GKEF CCCCOc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1Br 587143646 CLNQYVGCZZCTBR-UHFFFAOYSA-N 388.240 5.182 30 1 GKEF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587169958 GLFIXTUKEYWAOG-JTQLQIEISA-N 390.281 5.232 30 1 GKEF CC[C@H](C)c1ccc2[nH]c([C@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c2c1 587642072 JEEMQQYFLKIZMD-RDJZCZTQSA-N 381.520 5.668 30 1 GKEF COc1ccc2cc([C@@H](C)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)ccc2c1 587934260 HJBJANLCKKYTSN-GFCCVEGCSA-N 395.384 5.767 30 1 GKEF COc1cc(CCC(=O)C=CCCC[C@@H](C)CCc2ccccc2)ccc1O 2356364213 QFJREZDQWMREGB-HXUWFJFHSA-N 380.528 5.898 30 1 GKEF CC(=O)N1Cc2cc(-c3ccc(C#N)cc3)ccc2CCc2cc(Cl)ccc21 36311166 IFFJTEDPKBVRRA-UHFFFAOYSA-N 386.882 5.530 30 1 GKEF CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccccc2)o1 44361333 CDJQNADQQBMLTI-KTKRTIGZSA-N 395.587 8.172 30 1 GKEF COc1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1OCCCC(C)C 95564323 AIHBXCKYRMLUHD-KRWDZBQOSA-N 395.503 5.265 30 1 GKEF CCCCCCCCCC#Cc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 103040315 FZNGQPMGWQLZSP-HNRBIFIRSA-N 396.683 7.691 30 1 GKEF CCCCCCCCCCC[C@H](Cc1cc(O)cc(OC)c1O)OC(C)=O 143465480 BUSKLAHLACYAEW-HXUWFJFHSA-N 380.525 5.502 30 1 GKEF CCCCOC(=O)/C(C)=C1/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C)=C/C1=O 144314048 FNCMDYBFTFMYRR-BYOUMJDWSA-N 388.548 5.620 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)[C@H](C)CCC 169622430 OEFSJNQHBJUFFJ-RPBOFIJWSA-N 396.700 9.006 30 1 GKEF Cc1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)cc1 169718017 WNCUHYQHLKRJDN-DENIHFKCSA-N 387.508 5.036 30 1 GKEF CC(C)/N=C1\C=C(c2cc(NC(C)C)c3ccccc3c2O)C(=O)c2ccccc21 169722487 MKDXTHPTVMTAEA-ZZIIXHQDSA-N 398.506 5.843 30 1 GKEF N#Cc1cccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587506165 NZMJRNFLWKJCPD-RUZDIDTESA-N 379.459 5.811 30 1 GKEF CC#CCCCCCCCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587956491 DKQPFLMAEKBBOR-UHFFFAOYSA-N 390.371 6.507 30 1 GKEF Cc1cc2c(c(O)c1Br)C(=O)C(O)=C[C@]1(C)CC[C@@H](C(C)C)[C@@H]21 2356734973 MTAWEQKZHLXZHO-LLJZQGTPSA-N 379.294 5.257 30 1 GKEF CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C1=CC(=O)[C@](C)(O)O1 2356798545 SQFWAARIQWJLTA-YVMJFWTCSA-N 388.548 5.295 30 1 GKEF COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)c1 4168082 ZJHDSDWNTVBKCJ-FQEVSTJZSA-N 379.500 5.509 30 1 GKEF COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC 29209767 GSVIQADQNZROAL-UHFFFAOYSA-N 397.434 5.660 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 44387936 AATCMPSTGMFZAF-UHFFFAOYSA-N 378.553 6.858 30 1 GKEF CCCC(CCC)C(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84730556 QLZBDSPFYPCINX-YYDJUVGSSA-N 377.488 5.200 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](C)CC(=O)O1 85733682 NTSKDGJWBFXCKZ-LOSJGSFVSA-N 394.684 8.760 30 1 GKEF biogenic CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 101965355 VSLXOUKMFWPMKG-CDHRNGMRSA-N 385.510 5.185 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](CCc1ccc(Cl)cc1)c1ccccc1)C2 101992724 VFCMAQXOQFHCBA-ZLNRFVROSA-N 382.935 5.643 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(N)c(NC2CCCCC2)cc1OC 587899581 ALHVNUWMZRNIJC-UHFFFAOYSA-N 384.907 5.084 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(C(C)(C)C)c1 587901071 YKNVHSLSDFHSLB-UHFFFAOYSA-N 393.708 5.514 30 1 GKEF CCCCCCCCn1cc(CNC[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(OC)cc21 1857746765 BKNVYNASIZRNMH-FDFHNCONSA-N 396.619 6.536 30 1 GKEF CON(C)CCCCCCCCCC/C=C\C#CCCCCc1ccc[n+](C)c1 14885497 WJTZDSJWHPALST-VURMDHGXSA-N 399.643 5.788 30 1 GKEF CCc1ccc([C@H]2N[C@@H](c3ccc(CC)cc3)[C@H]3CCC[C@@H]2C3=NOC)cc1 71329944 JEBRIJKLISYTST-NVPYSNMXSA-N 376.544 5.616 30 1 GKEF Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(Oc2ccc(F)c(F)c2)n1 72186379 LCLIYNNIBOXYKG-QLYXXIJNSA-N 395.409 5.049 30 1 GKEF CC[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 84669137 SJYGHTUQRHIRJR-IMUDCKKOSA-N 398.675 7.987 30 1 GKEF CCCCCC[C@@H]1O[C@H](OC2CCCCC2)C=C(CN2CCCCC2)C1=O 103191288 IDCRWZBPBLXMCV-VXKWHMMOSA-N 377.569 5.012 30 1 GKEF C=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 299828050 GRFOBHAETCCGKB-UHFFFAOYSA-N 394.902 5.054 30 1 GKEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)NC4CCCCC4)[C@@H]2CC[C@H]1C3 473128611 CUUHCIHWIHOKLF-JDTMTQPXSA-N 397.603 5.750 30 1 GKEF N#Cc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506130 NQEWDHKXIDWQPM-AREMUKBSSA-N 379.459 5.346 30 1 GKEF O=C(c1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)F 587633667 JDKZSUGBGPQVQX-UHFFFAOYSA-N 375.243 5.493 30 1 GKEF CCOC(=O)N1CCC[C@@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905358 RUGYOBHIVDRZNP-HXUWFJFHSA-N 383.875 5.042 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1 587906320 ADAVFIZRUSXDBV-MHWRWJLKSA-N 387.866 5.400 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1OC(F)F 587915876 ZFMCDJGCSFKNHX-UHFFFAOYSA-N 387.607 5.112 30 1 GKEF Cc1ccnc([C@@]2(c3ccc(C#N)cc3)NCCc3c(Cl)cc(Cl)cc32)c1 963103711 GGNZDRADMBDVSK-QFIPXVFZSA-N 394.305 5.006 30 1 GKEF CSc1ccc2c(c1)[C@@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209779 XMZVGKQXILCBKV-IZZNHLLZSA-N 396.559 5.721 30 1 GKEF Cc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 1857566777 NKNHOYHSYMQKSZ-FEUJWCKSSA-N 382.894 7.118 30 1 GKEF CC1=CC[C@@H]2C(C)(C)C(=NO)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356473811 QYLWHDVJPCDLGF-MFSJNOQSSA-N 395.499 5.411 30 1 GKEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@H]1C=CC1=CC(=O)O[C@H]1O 2356670049 YFUNKUDHWJXNSX-WROOGZNQSA-N 384.560 5.559 30 1 GKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356678587 LJNASASDNLCNOS-OSFFVFOQSA-N 394.643 7.395 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C 2356830936 JKDSHICTFIWHOM-RYXFFWROSA-N 398.631 6.344 30 1 GKEF CCN(CC)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(CC)CC)cc2)cc1 3076840 ZNNRTWIXUUGIFI-IWGRKNQJSA-N 376.544 5.675 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)F 49784162 PRGLFAJHZISKFP-KTKRTIGZSA-N 384.473 7.791 30 1 GKEF Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2cc(Cl)ccc2Cl)n1 72185532 ONWLXZUJIYVJCD-NKFKGCMQSA-N 394.302 5.501 30 1 GKEF CC[C@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)O[C@H]1c1ccccc1 195387403 MHSMANNOLZHLQL-MHIGJJCXSA-N 385.507 6.488 30 1 GKEF CCCCCCCCCCCCCCCCCCC(=O)c1coc2ccccc12 587280674 RDAWQRYOKVOXIQ-UHFFFAOYSA-N 398.631 9.267 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c2c1 587642070 JEEMQQYFLKIZMD-NVXWUHKLSA-N 381.520 5.668 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C(\C(=O)O)c2cccs2)cc1 587920803 NKAIZIXBXZNWJR-UYRXBGFRSA-N 394.879 5.435 30 1 GKEF CCCCCCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC 1857636233 UPGWVMVWHVFAEW-SFHVURJKSA-N 378.553 6.626 30 1 GKEF C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@@H](CC[C@@](C)(C=C)[C@H]1N=C)C3(C)C 2356485601 MZBHKWHZOFBSGI-RLXGTLHVSA-N 390.571 5.782 30 1 GKEF CC[C@H](C)CNC1=CC(=O)C=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)C1=O 2356675058 GEHZDUDBQGKDJH-POWOWTMDSA-N 397.603 5.773 30 1 GKEF C/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 5566146 WNXDHQOVUHWKNN-YSURURNPSA-N 377.284 5.501 30 1 GKEF N#Cc1ccc(-c2ccc(OCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 13492617 KOWYVXBVZNCNSM-UHFFFAOYSA-N 394.430 5.076 30 1 GKEF N#Cc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1 28712433 GZZTWGGQQRWCSO-FOCLMDBBSA-N 381.484 5.205 30 1 GKEF Cc1ccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1 95595841 OCBXJHAPUDDMAH-XMMPIXPASA-N 386.472 5.720 30 1 GKEF C=C[C@H](C1=C(O)O[C@@](CCC)(CCc2ccccc2)CC1=O)c1ccccc1 100785316 OLPXRLHNRXBKGE-OFVILXPXSA-N 376.496 5.887 30 1 GKEF CCCCCCCCCCCCCCOc1ccc(CCC(=O)OC)cc1 138617613 DYMXRUAHSBIPTC-UHFFFAOYSA-N 376.581 6.872 30 1 GKEF CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 198597556 OPALVCWJXNLGNO-FEDRSMAXSA-N 395.499 5.211 30 1 GKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1cc(=O)oc2cccc(C)c12 257522716 QKWGJTUEZOQNLJ-OALHLCOBSA-N 396.527 5.250 30 1 GKEF CC[C@H](Oc1ccccc1Cl)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587061660 HHLZJVOPIBWZKG-HNNXBMFYSA-N 379.769 5.637 30 1 GKEF C=C(C)COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587795162 QUJGEUWONFPYQL-RNODOKPDSA-N 390.296 5.167 30 1 GKEF CC(C)C1=CC[C@H](C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2 653810050 QURCSFCXEGGZOP-YWBSBQJKSA-N 395.587 5.215 30 1 GKEF CCCCCCC[C@H](C[C@H]1NCC(C)(C)c2ccc3c(c21)OCO3)SC 963390849 NNUJNYVZBKEOHY-SJLPKXTDSA-N 377.594 5.819 30 1 GKEF C=C1[C@H]2CC[C@@](C(=O)CCc3ccccc3)([C@@]2(O)OC)[C@]1(C)C1CCCCC1 2356539801 AFLUQQYUPVSXMK-VZVHPENPSA-N 382.544 5.076 30 1 GKEF CC(C)CC=C1OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3[C@@H]1C 2356830556 JJPLZBSDXWXGIY-OMUIESSNSA-N 394.599 6.487 30 1 GKEF CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CC#N)c1C 96283527 APTNDWLDRXDDGL-UHFFFAOYSA-N 378.479 5.538 30 1 GKEF CC1C[C@@H]2C(=NO)[C@@H](C1)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl 169327335 WXBPEUBAFFZMKT-ZXIJUZMISA-N 389.326 5.872 30 1 GKEF CC(=NNC(=S)Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1 261096430 FLRGEUNXFWKURS-UHFFFAOYSA-N 378.284 5.450 30 1 GKEF COc1c(OC(C)=O)ccc(/C=N/c2c(C(C)C)cccc2C(C)C)c1[N+](=O)[O-] 299862738 NTYQVIDJWMLJRH-FSJBWODESA-N 398.459 5.526 30 1 GKEF C(#Cc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)co1)c1ccccc1 586901522 MAHAXVYMJABOKE-UHFFFAOYSA-N 386.414 5.319 30 1 GKEF CCCCCCCOc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441738 MAFJWPKSPWXHLO-BWKNWUBXSA-N 394.511 5.707 30 1 GKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(C(F)(F)F)c1)CC2=O 587464244 MFKJFTDHURQMNF-FQEVSTJZSA-N 389.373 5.138 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601400 DHIINOWIUPULAC-YBGOQADZSA-N 394.511 6.253 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 2356469217 DWKBAFICBMRIQB-SGNDLWITSA-N 394.640 7.117 30 1 GKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C 36349419 WABKFWFSIUGIOD-UHFFFAOYSA-N 387.652 8.429 30 1 GKEF Cc1cc(Oc2ccc(/C(=N/O)N3C[C@H](C)C[C@@H](C)C3)cn2)cc(C(C)C)c1 72181990 QZVGAMDRNFJQMY-IVPSFXKKSA-N 381.520 5.419 30 1 GKEF CCCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 96176105 HXSXQCHMIFDRNR-UHFFFAOYSA-N 398.551 5.406 30 1 GKEF C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc2ccccc2c1 169329355 DRAFGJPQJDWZRC-WPWMEQJKSA-N 393.515 6.953 30 1 GKEF C=C1C[C@@H]2[C@@H](OC(=O)CC(=O)OC)C[C@H]3C(C)(C)CCC[C@]3(C)[C@]23CC[C@H]1C3 238773863 SKPFMEIKMTZMSG-CPSJUSPYSA-N 388.548 5.060 30 1 GKEF C=C1CC([C@]2(C3CCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587356435 QJNPAVLJEXLWPQ-UPVQGACJSA-N 378.443 5.395 30 1 GKEF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc([C@H](C)C#N)c1)[C@@H](C2)C3=O 587426778 FRXOVHQUOACQRK-BVRTZSTKSA-N 395.458 5.013 30 1 GKEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626360 SRBYQYXBCZOHPQ-UHFFFAOYSA-N 394.274 6.490 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1C1=N[C@@H](C(C)C)C(C)(C)O1 587902398 DNAAHPRTWJXBGL-NRFANRHFSA-N 381.903 5.328 30 1 GKEF CCCCCCCNC(=O)Nc1ccc(-c2nonc2-c2ccc(F)cc2)cc1 1772634828 ZSFNCQWAKJVUQA-UHFFFAOYSA-N 396.466 5.635 30 1 GKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C[C@H]5CC[C@@]43C)[C@H]12 2356424990 BTRKZQSISNXUHC-MHXGOWEBSA-N 398.675 7.389 30 1 GKEF CC1=CC[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@H](C)OC(=O)[C@@H](C)C(=O)C=C(O)[C@@H]32)C1 2356727599 MHXKMAAKEHGISP-HHYYDBSMSA-N 396.527 5.102 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)O[C@@H](C)[C@H](C)O 2356775374 KQVDUNREWFALRW-GOTSBHOMSA-N 382.629 7.117 30 1 GKEF O/N=C1C(=C/c2ccc(Cl)cc2)/CCC[C@H]/1[C@H](NO)c1ccc(Cl)cc1 17195904 UBTZIGTZUQCBSM-QQPYDJGXSA-N 391.298 5.727 30 1 GKEF CCC[C@@]12CCC(=O)C=C1c1c(cc(SCC(=O)O)c(Cl)c1Cl)C2 27902106 XTXBEVVCDZXOKW-SFHVURJKSA-N 385.312 5.259 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)cc(OC)c1O 40393543 IUAWHNABWNAJNV-WMTHZFDFSA-N 386.532 5.529 30 1 GKEF biogenic C[C@H](c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43120195 XHUDHUJYLCGFAN-CQSZACIVSA-N 385.298 5.366 30 1 GKEF CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 85836208 QRGPNJDPVLYXJF-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man CCCCN(CCCC)CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299823173 KLRIJLFABLDPHK-QGOAFFKASA-N 393.571 6.254 30 1 GKEF N#Cc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F 473119256 AEELSNYNGAMYAA-UHFFFAOYSA-N 396.400 5.290 30 1 GKEF CCCCCCCCCCCCc1cnc2cccc3c2c1-c1ccccc1C3=O 587208285 UURQCLARPFGQDG-UHFFFAOYSA-N 399.578 7.910 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(C)c1Cl 587899562 FYJWEBXSHISUNI-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 1772598987 XABWFVUNSSFOAX-KBQFLUNPSA-N 394.470 6.126 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356620466 TVHXCCXWQYICOI-PTZYXVPDSA-N 390.611 7.379 30 1 GKEF C=CC[C@@H]1c2ccc(F)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc12 28959334 GIZOKURWNNMZGN-IFMALSPDSA-N 375.447 5.170 30 1 GKEF COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 29312370 PPCREGUWYPKPGJ-VMPITWQZSA-N 394.492 5.645 30 1 GKEF O/N=C(\NCc1ccccc1F)c1ccc(Oc2ccc3ccccc3c2)nc1 72101462 OLWIIPFUTZDQGN-UHFFFAOYSA-N 387.414 5.092 30 1 GKEF C[N+]1(CCCC#N)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505086 VFJRFXQSJCPAOG-LGNBWVINSA-N 398.574 5.578 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1 223077182 GBAFNXLIBBSENQ-UHFFFAOYSA-N 392.580 6.719 30 1 GKEF in-vitro O=C(O)c1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1F 587095067 OVSXRRHYSKMMKZ-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF COc1cc(F)c2c(c1)CC[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188552 KFYLDBCTVHNVFT-AHWVRZQESA-N 398.481 5.147 30 1 GKEF N#Cc1ccc(Nc2nccc(Nc3c(Cl)cc(Cl)cc3Cl)n2)cc1 5933189 FUSXPBPIAGTAMR-UHFFFAOYSA-N 390.661 5.796 30 1 GKEF C/C(=N\OC(C)C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760541 OVQMDEZRYKRMIU-LFVJCYFKSA-N 387.520 6.020 30 1 GKEF CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)cc1 72100820 IETOHSKHSMMMRA-ATJXCDBQSA-N 385.533 5.162 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@@H]1c1ccc(C(C)(C)C)cc1 73312201 XTQCNLAZSPHQLZ-NJLMVQEGSA-N 380.528 5.660 30 1 GKEF CC(C)CCC[C@]1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 95588249 OHDPOWJPKIESSU-CUVMYHFPSA-N 394.511 5.904 30 1 GKEF C[Si](C)(C)/N=C1\N2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 195492801 UBAATFMXUDNBFV-YVNNLAQVSA-N 397.420 5.065 30 1 GKEF N#Cc1cc(Cl)c2[nH]c(-c3ccccc3C(=O)c3ccc(F)cc3)nc2c1 587163272 OERWWYDILDNFGJ-UHFFFAOYSA-N 375.790 5.125 30 1 GKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587382675 QWTFSJNPBYPPAH-FQEVSTJZSA-N 375.390 5.423 30 1 GKEF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587643047 YKXIGNQQEHKJCE-QMMMGPOBSA-N 383.307 6.005 30 1 GKEF CCc1cc(C#Cc2cc(Cl)ccc2OC)c(CC)cc1Br 587899613 AWBYRAAQBAWPFL-UHFFFAOYSA-N 377.709 5.636 30 1 GKEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(-c2cccc(C(=O)O)c2)c1 587901150 WVMIDTJZPURVIM-UHFFFAOYSA-N 392.838 5.122 30 1 GKEF Cc1cn(C(C)(C)C)cc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188136 ACQSEWRUWHLWDC-JWQCQUIFSA-N 383.539 5.764 30 1 GKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](C4CC4)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1 1772625973 KWLIFWJDAMWSDL-ZETYIEQMSA-N 385.551 6.163 30 1 GKEF C=C(CCCC(C)=CC=C[C@@]1(C)CCCc2ccoc21)C[C@@H]1OC(=O)C(C)=C1O 2356466977 ZHHNVJQWMQXRSX-OFVILXPXSA-N 396.527 6.250 30 1 GKEF C=C1CCC[C@]1(C)[C@]1(C)CC=C(C)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1 2356606101 CQYQYLTUEUYDPJ-JRFVFWCSSA-N 382.500 5.516 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C(C)C)N(C)C1=O 2356669709 LDIHNQQBFXHSKD-ACFBVYHPSA-N 399.575 5.075 30 1 GKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356765988 CKDPEAINBFYEHJ-FWORFOEGSA-N 394.555 5.668 30 1 GKEF CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C1=CC(=O)[C@@](C)(O)O1 2356798542 SQFWAARIQWJLTA-LOFUIXATSA-N 388.548 5.295 30 1 GKEF C=CCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)C1CCCCC1 6737045 LZERADXGVAQMNX-UHFFFAOYSA-N 387.479 5.421 30 1 GKEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=O)O[C@H]1O 35967637 YFUNKUDHWJXNSX-UYXNQEBISA-N 384.560 5.559 30 1 GKEF CCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1 38153850 ZXKNSGQYCVOVOY-UHFFFAOYSA-N 378.689 6.789 30 1 GKEF Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(C)cc3)N2)cc1 43120655 SGNFWJYQYSYTBL-UIOOFZCWSA-N 384.523 6.042 30 1 GKEF N#Cc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(=O)O)c4)cc3)ccc2c1 73198535 XONWOWIZIIMIRZ-UHFFFAOYSA-N 392.414 5.329 30 1 GKEF CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12 169304817 PRUGWHGQBHEDAX-QXONSOMPSA-N 379.504 5.140 30 1 GKEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Oc2ccccc2)cc1 200822496 ADLYBCDWTDXAPS-UHFFFAOYSA-N 380.403 5.506 30 1 GKEF CCCCCCC/C=C\Cc1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O 586990799 HGVMHVMOPDZNTD-KTKRTIGZSA-N 399.534 6.919 30 1 GKEF N#Cc1cc(Cl)c2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1 587271413 BQYVCORNEJTMNA-UHFFFAOYSA-N 390.786 5.455 30 1 GKEF CCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348604 AEJYZPJKUZBAPI-UPVQGACJSA-N 384.491 6.400 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2=CCCC2)c1 587882059 JZBQUXIBFYLNAT-UHFFFAOYSA-N 384.306 5.271 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Cl)s1 587897813 WKYRLQLPTJQGPN-UHFFFAOYSA-N 393.122 5.072 30 1 GKEF CC[C@H](C)n1c(/C=C/C(=O)/C=C/c2nccn2[C@H](C)CC)nc2ccccc21 1857645390 YZYVQZMYGVNKEV-XKIJDJKYSA-N 376.504 5.471 30 1 GKEF COc1ccc([C@@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857768650 CNCDXPXCNFNKDQ-VXKWHMMOSA-N 387.870 5.249 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1 2356645148 HGWAKVNTEHEYNM-DWPCHRKESA-N 382.588 6.797 30 1 GKEF COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@H](OC)CCC3)cc1 95568949 OZKFDXMTANSFQH-HXUWFJFHSA-N 380.484 5.026 30 3 GKEF CCCCCCCCC/C=C\c1cc2ccccc2n1C(=O)CCCC(=O)O 103270895 APSSTJAWLLAAIE-GDNBJRDFSA-N 383.532 6.690 30 1 GKEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1Nc1ccc(Cl)cc1 169329756 XYXYBWNVCHDXCD-UHFFFAOYSA-N 380.922 5.694 30 1 GKEF CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OC)c(OC)c1 169337902 UHPSAFNPJVADGL-UHFFFAOYSA-N 392.648 6.981 30 1 GKEF Cc1cc(F)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587111886 SFVCKNAGBPZQOM-UHFFFAOYSA-N 390.302 5.833 30 1 GKEF CCCCCCCCCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444534 ULDPKYLNXJUGIV-PXDATVDWSA-N 386.576 6.902 30 1 GKEF CCCCCCCCCCCCCCC=COC[C@@H](O)COP(=O)(O)O 2356316180 LBGSRVIXIVDRQM-LJQANCHMSA-N 394.489 5.078 30 1 GKEF CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 2356361890 AOAHVGKWJCDFMQ-UHFFFAOYSA-N 382.500 5.358 30 1 GKEF C=C1C[C@@]23C[C@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H]1[C@]2(C)CCCC3(C)C 2356660750 SJJGXFWSQSGCFF-OHCFRWENSA-N 382.500 5.205 30 1 GKEF CCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1 28822605 HLUAOFFXZVLDCJ-JZJYNLBNSA-N 378.632 5.884 30 1 GKEF C/C(COc1ccccc1)=N\N=c1\scc(-c2ccccc2)n1-c1ccccc1 95578686 CZBDDWQSRPCNTA-PYDRTFRQSA-N 399.519 5.561 30 1 GKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2ccccc2)C2CC2)=C(O)O1 100785558 HPVOHPSQQAIKAW-JYFHCDHNSA-N 390.523 6.111 30 1 GKEF C=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CC/C=C(\C)CC1 169296623 PJOBIWGTOLOXCA-ZRWNGRASSA-N 382.972 5.717 30 1 GKEF CCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 238740685 BEEJEAMNZMMOAD-PKTZIBPZSA-N 382.629 6.952 30 1 GKEF CCCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@]2(C)CCCC=C12 261176557 UYZADDOVTMAOQB-NUNAGNMSSA-N 386.664 7.677 30 1 GKEF C[C@@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 261176609 UZQLPUCVJYDRKC-WQWGDOPQSA-N 388.551 5.866 30 1 GKEF CCCCCCCN1C=C/C(=C/C=C2/C(C)=Nc3ccccc32)c2ccccc21 367729165 GQKYDQANSJEMTD-IDUDEYGOSA-N 382.551 7.564 30 1 GKEF Clc1c(Br)cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586901571 NKWLRXGXVXXSRE-UHFFFAOYSA-N 398.647 5.034 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C 2356488003 VFFCJVAKVAWFMA-VOIUYBSRSA-N 396.483 5.405 30 1 GKEF C=CCO[C@H](CC=C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968754 JVSMSOQVLPRHJX-XMMPIXPASA-N 375.512 6.097 30 1 GKEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Oc2cc(OCc3ccccc3)ccc21 27088291 XQYWHTZALPKYJA-MTJSOVHGSA-N 396.364 5.901 30 1 GKEF O=C(/C=C/c1ccc(/C=C2/SC(=S)N=C2O)cc1)c1ccccc1Cl 84741226 AOCOKTZAFRVCRU-BSDMPFPKSA-N 385.897 5.565 30 1 GKEF C[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 299847462 KCMBZZIDKUGKLJ-NBAMSJFGSA-N 384.523 6.013 30 1 GKEF N#Cc1cc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2cc1C(F)(F)F 587153423 QXAIXBPJZHUMDT-UHFFFAOYSA-N 381.332 5.926 30 1 GKEF N#C[C@]1(Cc2ccc(F)cc2)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502247 BXTCSGGJGXLNFP-JWQCQUIFSA-N 389.470 5.345 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356404738 VWHHMRMJODUTPK-FLQBZBKLSA-N 394.599 6.472 30 1 GKEF CCCCCCCCCCCCCCCCCCCCC[C@H]1C=CC(=O)OC1 2356599031 LEOKITGOUHGJLV-VWLOTQADSA-N 392.668 8.538 30 1 GKEF C=C(CCC=C(C)C)[C@H](O)CCC(C)=CCC[C@H]1CC[C@H](C(=C)C(=O)O)OC1 2356619614 LSEUQFKKAKSPKI-YTFSRNRJSA-N 390.564 5.593 30 1 GKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H]3COC(C)(C)O3)CC[C@@]21C 2356655541 GFZYQMFUZFAJJA-CGEHPIQTSA-N 376.537 5.172 30 1 GKEF CC1=CC[C@H]2[C@@H]3C(O)=CC(=O)[C@H](C)C(=O)O[C@@H](C)C=CC=C[C@@H](C)[C@H]3C=C[C@@H]2C1 2356727602 MHXKMAAKEHGISP-XDGLWXDVSA-N 396.527 5.102 30 1 GKEF CC(=O)N1Cc2cc(-c3cccc(C#N)c3)ccc2CCc2cc(Cl)ccc21 36311168 ARNVCIFZUSFFIY-UHFFFAOYSA-N 386.882 5.530 30 1 GKEF Cc1cc(C)c(C)c(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1 68574328 KVZJKVLHMYQPOO-UHFFFAOYSA-N 382.222 5.191 30 1 GKEF biogenic Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(C)cc3)cc2)cc1 96922612 XKFFWPQXRSRRLA-HZHRSRAPSA-N 375.497 5.416 30 1 GKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](C#N)c1ccccc1)CC2=O 587470604 UKAMDYQQUVZRRI-ATIYNZHBSA-N 397.474 5.513 30 1 GKEF CCCCCCC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601399 DHIINOWIUPULAC-WSUBETFTSA-N 394.511 6.253 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncc(Cl)c1 1772577515 KNBQNFPJZCXGLB-ZNEWLNCYSA-N 379.931 6.180 30 1 GKEF Cc1cc(F)ccc1-c1ccccc1[C@@H](C#N)C(c1cccnc1)c1cccnc1 1772604382 VWXGLTZGEZWEIV-RUZDIDTESA-N 393.465 6.030 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]2[C@@H]1CCC1=CCC[C@@]3(C)[C@@H]2[C@@H]13 2356478197 VQEQYVIBFQYGFX-DIFCLDDRSA-N 382.588 6.487 30 1 GKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC 2356563282 VONUYFLABDZCHJ-ZWMHXEIYSA-N 386.576 5.434 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)Cc1cc(O)cc(O)c1 2356648640 KRPARHHCQTYXKH-UHFFFAOYSA-N 388.592 7.247 30 1 GKEF CC1=C/C(=C(/C)NNc2cc(-c3ccccc3)nc(-c3ccccc3)n2)C=CC1=O 13122653 KOUHRBNYVIGMSK-UZYVYHOESA-N 394.478 5.086 30 3 GKEF CC[C@@H](C)CC[C@@]1(C)O[C@H]1c1c(C)c(O)cc2c1[nH]c1c(O)ccc(CO)c12 5598987 MBSCZZAHNJORIK-SBYUVDGLSA-N 383.488 5.189 30 1 GKEF in-vitro Cc1cc(/N=C(/Nc2nccs2)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1 33865796 VOMKUDXPYCVXAU-UWWQBHOKSA-N 393.560 5.514 30 1 GKEF Cc1nnc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1 43078677 QIJJYGUDEMYDMJ-LBPRGKRZSA-N 387.270 5.324 30 1 GKEF C/C(=N\OC(=O)Nc1ccc2sccc2c1)c1cccc(-c2ccccc2)c1 58512306 IUDOAPKMUBUFJW-PCLIKHOPSA-N 386.476 6.541 30 1 GKEF CC(C)c1ccc(N/C(=N\O)c2ccnc(Oc3ccc(F)c(Cl)c3)c2)cc1 72184420 KFIUBOPKOAOVHG-UHFFFAOYSA-N 399.853 6.038 30 1 GKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 103624353 ZYBRPZFWLCECRO-VFBJCCNLSA-N 383.469 5.024 30 1 GKEF c1ccc(CON=C2[C@@H]3CCC[C@@H]2[C@H](c2ccccc2)N[C@H]3c2ccccc2)cc1 195390706 HLFBNIXRCOXEDP-XPGKHFPBSA-N 396.534 6.061 30 1 GKEF O=C1C[C@@H](c2ccccc2)CC(O)=C1SCc1cccc(C(F)(F)F)c1 299826985 IYHVUQVMGVBAHF-HNNXBMFYSA-N 378.415 5.855 30 1 GKEF C=CCc1cccc2nc(/C=C\c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c12 587046504 HXVXDSAGXKUMSU-KHPPLWFESA-N 396.918 6.159 30 1 GKEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)c3nc4cccc5c4c(c3C[C@H]12)CC5 587215928 XBVBJAZMZAHQKT-LHOKYKIFSA-N 397.562 5.879 30 1 GKEF O=C(O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(F)cc1 587625381 GWBLOKNYYYQAGM-UHFFFAOYSA-N 391.242 5.710 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(OC(F)F)c1 587915094 KEOQSYLVBXUOTP-UHFFFAOYSA-N 387.607 5.112 30 1 GKEF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356413292 VZGQVOJYFDHMJZ-MMUFHKGXSA-N 384.560 5.500 30 1 GKEF CC(C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356539439 OHIIYCVXNFGIMU-DCAYESJBSA-N 382.588 5.730 30 1 GKEF N#Cc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 26650827 UEQSTADAVQNNDM-OAQYLSRUSA-N 393.277 5.694 30 1 GKEF C=CCN(C)[C@@H](C)CC(c1ccccc1)(c1ccccc1)[C@H](CC)OC(C)=O 28011696 MFVMWISSDSWSGI-RDPSFJRHSA-N 379.544 5.211 30 1 GKEF COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(C)cc3)cc2)cc1 28476355 RXRVMDOFPRSPAL-FRKPEAEDSA-N 386.451 5.544 30 1 GKEF CC(C)c1ccc(C/N=C2\SCCN2c2ccc(Cl)c(Cl)c2)cc1 82052308 YNGNFAJYFWLWIN-QOCHGBHMSA-N 379.356 6.226 30 1 GKEF CCCCCCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 85548424 LMEZFDYCIQPMDD-NWFDBUFXSA-N 398.373 5.246 30 1 GKEF COc1ccc(/C(=N\OCCN2CCCCC2)c2cccc3ccccc23)cc1 299828754 HENPRRHIENVIIG-OCEACIFDSA-N 388.511 5.103 30 1 GKEF C=CCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601777 HGELRHNIOFCOAP-UNMCSNQZSA-N 380.484 6.029 30 1 GKEF FC(F)(F)c1cc(C(F)(F)F)c2c(C(F)(F)F)c(-c3ccccc3)[nH]c2c1 587626546 XBTVLLZFNZUPRS-UHFFFAOYSA-N 397.240 6.891 30 1 GKEF COc1ccc(Cl)cc1C#CCc1cccc(OCCc2ccccc2)c1 587898033 DDYKJMQFAOHYKL-UHFFFAOYSA-N 376.883 5.564 30 1 GKEF CC1=CC(=O)[C@H]([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)C(C)(C)C1 963197112 YDJJPXXGOPJENR-NIYJGHKDSA-N 398.550 5.586 30 1 GKEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)C(C)=CC)C[C@H]1C 2356418492 KPAVTFVRTFNYTI-ZGRVGDFJSA-N 388.592 5.990 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356689837 AQAUUHBWXZLLDB-XBNQUWPASA-N 382.632 6.920 30 1 GKEF CCCCCC/C=C\CCCCCCCCCc1cc(OC)cc(OC)c1O 136603251 PDPTVQUXYMOLBY-KTKRTIGZSA-N 390.608 7.599 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)c(Cl)cc(Br)c1N 587900283 OAOVBKSAXRCELU-UHFFFAOYSA-N 385.088 5.055 30 1 GKEF O=C(O)c1ccc(NN=C(c2ccccc2)c2ccccc2Br)cc1 2356852552 QQTDRRGUPYKPIG-UHFFFAOYSA-N 395.256 5.012 30 1 GKEF F[C@H]1c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C(F)(F)[C@@H]1F 36080434 DMCBSDDMVAXWBM-GZMMTYOYSA-N 393.089 5.652 30 1 GKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(C)cc3)ccc21 44086714 JXMQGMVMSBJPMD-UHFFFAOYSA-N 376.544 6.005 30 1 GKEF CCCCCCCCCCCCCCC(C)=C(C(=O)OCC)C(=O)OCC 72172357 DRAIBTSWQVPGKA-UHFFFAOYSA-N 382.585 6.520 30 1 GKEF Cc1cccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)c1 95597196 LYHGJMMUXLTDDB-XMMPIXPASA-N 386.472 5.720 30 1 GKEF CCCCCCCCc1cn(-c2ccc(CC[N+]3(C)CCCCC3)cc2)nn1 103275271 MXEYHHBXLYBWMC-UHFFFAOYSA-N 383.604 5.343 30 1 GKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@]2(C)CCC(=O)C=C2C3)c1 587365801 IYUVMSDSJMIQQP-SANMLTNESA-N 395.458 5.760 30 1 GKEF CCCCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 1772646043 IPQZXYHKQZYQBM-DEOSSOPVSA-N 380.507 5.373 30 1 GKEF CCCCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 1857765318 JLMZNBDOLOTPPU-SAPNQHFASA-N 378.491 6.432 30 1 GKEF C=C[C@@H](C)[C@@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356504697 BKKZEVRYIWEPSO-WTOGRZKJSA-N 398.675 7.411 30 1 GKEF CC(C)C1=C(Sc2ccc(Br)cc2)c2ccccc2C(=O)C1=O 28571927 BUICHKDLXVBEPZ-UHFFFAOYSA-N 387.298 5.374 30 1 GKEF COc1ccccc1/C=C(/Sc1ccc(C)cc1)C(=O)c1ccc(Cl)cc1 64531800 POACLYGDOCZFHL-PXLXIMEGSA-N 394.923 6.673 30 1 GKEF CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccnc3)ccc21 96258405 IUKKXRCAZBNQOY-UHFFFAOYSA-N 391.603 6.906 30 1 GKEF CC(C)[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169298886 DPGZQBXBTVGXHI-CLLBKSIQSA-N 398.550 6.307 30 1 GKEF CC(C)CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1 169341800 FSYXEUFZNQYBCI-PVOYRIJTSA-N 377.484 5.674 30 1 GKEF C=C[C@@]1(C)C[C@@H](/C=C(/C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 238731911 CZZAJXDYJLEVJF-GHHFQOCVSA-N 378.512 6.389 30 1 GKEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(C)=O)c1ccc(Cl)cc1Cl 299864258 RADNIPXKEATJTF-IBGZPJMESA-N 379.239 5.045 30 1 GKEF FC(F)(F)c1cc(Br)cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090700 VXZNKXWNOKUODP-MRVPVSSYSA-N 399.491 5.268 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(Cl)c1 587881452 YDIZADLVCWRDMI-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF N#Cc1ccccc1Oc1ccccc1[C@H]1c2c(F)cccc2C[C@@H]2CCCN21 963109821 MJZMVTGOGWQJOA-DFBJGRDBSA-N 384.454 5.600 30 1 GKEF CCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1 2356525424 ORLGRYVAVYRPCN-UHFFFAOYSA-N 390.564 6.658 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@H](OC)CC1=COC(C)=O 2356610586 PXOFARYWBBMFBJ-HVJVJISESA-N 376.537 5.384 30 1 GKEF Oc1[nH]c2ccccc2c1/N=N\c1c(F)c(F)c(C(F)(F)F)c(F)c1F 98081768 CYIHXXOJHFTTAS-IZHYLOQSSA-N 377.219 5.864 30 1 GKEF CC1(C)[C@H](/C=C/Cl)[C@H]1CC(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 103215992 SFYMKJZMEHMOJI-WYKVJJTPSA-N 395.886 6.002 30 1 GKEF C[C@@H]1/C(=N/N=C/c2ccccc2O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169318988 XQUVCAXHASCBDF-SQUVRGNISA-N 383.495 5.279 30 1 GKEF O=C(/C=C/c1ccccc1F)/C=C/c1ccccc1OCc1ccccc1Cl 169322181 WMOJZYJYNMDDCY-WXUKJITCSA-N 392.857 6.354 30 1 GKEF CSc1ccc(/C(=N\O[C@@H](C)CN(C)C)c2cccc3ccccc23)cc1 299837758 PLDBSTGDXSKZRF-LRDZBDLTSA-N 378.541 5.281 30 1 GKEF Fc1cc(Cl)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910100 LTOSJFVAUIZUOV-IBGZPJMESA-N 378.875 5.005 30 1 GKEF N#Cc1ccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c1 586999088 VDTREDOBNUNXLV-YFHOEESVSA-N 390.240 5.627 30 1 GKEF CCCCCCCCCCCC[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447074 KWGZQFWAINCQAT-MZEQIWSPSA-N 398.587 6.902 30 1 GKEF C#Cc1ccc(-n2c(/C=C/c3ccc4[nH]ccc4c3)nc3ccccc3c2=O)cc1 1857582395 NUKWJAOLUJJSGS-GXDHUFHOSA-N 387.442 5.019 30 1 GKEF CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2oc3cc(O)ccc3c(=O)c2[C@@H]1C 2356621706 NKADAHGDGPLCME-UPCLLVRISA-N 396.483 5.405 30 1 GKEF CCCCCCCCCCCCCCO[P@](=O)(O)NCC[N+](C)(C)C 44388252 IAVRAGPLBHHZPL-UHFFFAOYSA-O 379.546 5.100 30 1 GKEF C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1 96272576 VVEBCFHKQVSMJG-WSDLNYQXSA-N 377.425 5.091 30 1 GKEF COc1cccc2c1CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2 100890157 YQSJTZPMJWLLSZ-PUZFROQSSA-N 385.511 5.133 30 1 GKEF C=C[C@@H](c1ccccc1)[C@H]1C(=O)C[C@@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O 169715000 LBWLQGVPLIAHKC-CDTXBXJGSA-N 388.507 5.260 30 1 GKEF C/C=C(\C)C(=O)c1c(OC)c2c(c3c([C@H](C)CC)cc(=O)oc13)OC(C)(C)C=C2 238764924 UQIWHSWPERPXAD-OZYJXZHSSA-N 396.483 5.648 30 1 GKEF CCCCCCC[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532203 JRDQFZVWRWPFJB-AREMUKBSSA-N 392.539 6.492 30 1 GKEF CC1(c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)CC1 587625748 KAPCVYLEPWHLJC-UHFFFAOYSA-N 385.254 5.705 30 1 GKEF C=CCOc1ccc(OCC=C)n1-c1ccc(CCCC)cc1Br 587938084 ZFIOTAGBDABLNR-UHFFFAOYSA-N 390.321 5.712 30 1 GKEF COc1ccc([C@]2(CCCC#N)NCCc3cc(-c4ccccc4)ccc32)cc1 962662833 CRFDVRVEPGXKBB-SANMLTNESA-N 382.507 5.445 30 1 GKEF CC[C@@H](C)C[C@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356795085 IHCAHPLRTXSTEU-WOJBJXKFSA-N 393.612 6.203 30 1 GKEF C=C[C@@H](C1=C(O)O[C@@]2(CCCC[C@@H]2Cc2ccccc2)CC1=O)c1ccccc1 5853176 WBTMVOXRKDLCAL-DRLORSAXSA-N 388.507 5.887 30 1 GKEF CC(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 238745367 JMVXLAWGZXLISM-KKFSNPNRSA-N 384.648 6.692 30 1 GKEF Cc1ccc2c3c(cc(-c4cccc(CCC=O)c4F)nc13)-c1ccccc1C2=O 586996866 UMZFXGBDUMJPEP-UHFFFAOYSA-N 395.433 5.692 30 1 GKEF Cc1nc(COc2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)cs1 587020053 FALZUZCALIYEJS-UHFFFAOYSA-N 380.860 5.099 30 1 GKEF Fc1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1C(F)(F)F 587097534 KKGALUPCCHULKA-UHFFFAOYSA-N 380.288 6.000 30 1 GKEF FC(F)(F)c1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587111779 DMBMVDMIQFYZCD-UHFFFAOYSA-N 398.228 6.286 30 1 GKEF CCCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821806 XUBCZAIFOAVPDR-VVSAXJSQSA-N 396.388 6.860 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)c(OC(F)(F)Cl)c(Cl)c1 587913032 UQHOKBBIFPNVCM-UHFFFAOYSA-N 395.591 5.709 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@@]1(C)CCC(=O)C=C1C=C3 2356648792 PVOXMLZUXQNIHC-WCSIZJTASA-N 392.627 7.459 30 1 GKEF Cc1ccc(CS/C(=C/c2ccc(O)cc2)C(=O)c2ccc(Cl)cc2)cc1 64521278 TUWNHXGXQKZQFD-HYARGMPZSA-N 394.923 6.511 30 1 GKEF CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2C(=N)N)cc1 71317165 DHYWGRWKWDDFMU-JOCHJYFZSA-N 385.596 5.691 30 1 GKEF CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccccc1 95581371 UXASMXNEGJRDTE-UHFFFAOYSA-N 394.603 6.075 30 1 GKEF CCC1=C(O)c2c(oc(-c3cccc4ccsc34)cc2=O)C(CC)(CC)C1=O 102814399 LXTLBIGTZLRDSO-UHFFFAOYSA-N 394.492 5.841 30 1 GKEF CCCCCCCCCCCCCCCC(=O)OCCC1(O)CCC(=O)CC1 238785995 JSACHQCEFFDLGV-UHFFFAOYSA-N 396.612 6.275 30 1 GKEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 299811955 HLKHRSCVXCUAHH-BTPIWGNASA-N 382.544 5.357 30 1 GKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(Br)c(C#N)c1 963244304 VWISFTDUTSGEOQ-QVKFZJNVSA-N 383.333 5.241 30 1 GKEF CC(Nc1ccccc1Oc1ccccc1)=C1C(=O)CC(c2ccccc2)CC1=O 1857563780 QWMNULUMDDQEOJ-UHFFFAOYSA-N 397.474 5.881 30 1 GKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)O 2356449983 FHYFYGGFILKFMB-GOTSBHOMSA-N 380.657 8.551 30 1 GKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356639204 IBAFJAONJZIYIT-HZYLDEFPSA-N 398.675 7.555 30 1 GKEF CCc1cccc(N(C)/C(N)=N/c2cc(Cl)cc(C(F)(F)F)c2Cl)c1 27427907 CIGRDHMRYUGRPO-UHFFFAOYSA-N 390.236 5.657 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(C)cccc1C 44323210 FWUNGMGSBSKFIO-QXMHVHEDSA-N 386.620 8.246 30 1 GKEF FC(F)(F)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 72134853 FCDALYOPZVRFIN-MZJWZYIUSA-N 393.412 6.154 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)C1=C(O)CCCC1=O 238754666 XYFWIFHCNSMBHM-KTKRTIGZSA-N 376.581 7.158 30 1 GKEF C(#Cc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)co1)c1ccccc1 586902423 ZHYJKEMQCHSESR-UHFFFAOYSA-N 390.442 5.802 30 1 GKEF CCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819722 MTRSOOFBPFXYLR-FGRMKREQSA-N 382.361 6.470 30 1 GKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1Cl 587878038 YBBDHEHCYQJPEL-UHFFFAOYSA-N 387.093 5.011 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)/C=C/c2ccccc2C)c1 587904849 ZMFMHBNTIQBUON-WYMLVPIESA-N 386.878 5.953 30 1 GKEF CC[C@H](CC=CCCC(=O)O)CCCCC[C@@H](C=O)[C@H]1C=C(CCN)CC1 2356307768 QOOVXEMIAXGRDM-NNWRFLSQSA-N 377.569 5.275 30 1 GKEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(COC(C)=O)(COC(C)=O)CCC[C@]21C 2356413107 NNZADRCNRUCYEK-VJBWXMMDSA-N 388.548 5.394 30 1 GKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C=Cc3ccc(OC)cc3)[C@H]12 2356432906 PIGCDLQMEKUJAC-RVFVQDDPSA-N 382.544 6.049 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@H](C(C)C)N(C)C1=O 2356647581 CFYZWMOGIXBXRL-ACFBVYHPSA-N 399.575 5.075 30 1 GKEF CCCC[C@H](CC)CN/C(=N/c1nccs1)Nc1cc(C)nc2ccccc12 26159646 YUHQZQHOBASSTJ-KRWDZBQOSA-N 395.576 5.905 30 1 GKEF CCCCCCCCCCCCCCCCOC(=O)CC[n+]1ccccc1 43379886 ULAWTJYDCUIAIR-UHFFFAOYSA-N 376.605 6.389 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2C)cc1 72184128 FHMGENVNGNUKGI-UHFFFAOYSA-N 393.512 5.138 30 1 GKEF O=C(/C=C(\O)c1ccc(C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F 101247882 VBPLYKUGXPTHFA-YVMONPNESA-N 384.169 5.006 30 1 GKEF COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2)cc1 103220681 HUBCENPYHXPZTD-ISLYRVAYSA-N 394.474 5.752 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C 255200920 BTCAEOLDEYPGGE-ZBGCTSDRSA-N 398.675 7.555 30 1 GKEF N#Cc1cc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cc1C(F)(F)F 587049141 LJFOTRXRQWQIQQ-ZJUUUORDSA-N 396.199 6.031 30 1 GKEF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587066337 LKSLCKBRJVDZJT-SNVBAGLBSA-N 390.668 5.299 30 1 GKEF C#CC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 621478234 JAXBSBHMOSAMDR-RRXPGZDWSA-N 382.588 5.545 30 1 GKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)NCCc2c(Cl)cc(Cl)cc21 963122302 ODRYFCVALIWCBB-IRLDBZIGSA-N 385.338 5.832 30 1 GKEF C=CCc1cc(/C=C/C(=O)c2ccc(N(CC=C)CC=C)cc2)c(OC)cc1O 1857594385 KWINVTKPMPYPPO-SDNWHVSQSA-N 389.495 5.204 30 1 GKEF CC1=C[C@H](c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O)[C@H](C(C)C)CC1 2356493641 AFJBDWHCOLAFQN-OALUTQOASA-N 392.495 5.795 30 1 GKEF C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356562717 BIFKLLRTOFMYSQ-NKGWHNIKSA-N 388.548 5.219 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H]1C(O)=C1C(=O)[C@H](C(C)C)N(C)C1=O 2356647584 CFYZWMOGIXBXRL-VKLVRFJBSA-N 399.575 5.075 30 1 GKEF CCCC[C@@H](C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356785430 AEVWKMLQNPDYHX-LJQANCHMSA-N 379.585 5.957 30 1 GKEF C=CC(C)(C)c1c(O)cc(O)c2cc(-c3cc(O)cc4c3CCC(C)(C)O4)oc12 13373270 KONDXJGLYNZBFK-UHFFFAOYSA-N 394.467 5.784 30 1 GKEF biogenic CCCCCCCC/C=C/CCCCCCCC1=CC(=O)c2ccccc2C1=O 95595745 JOXGGARDYLSCAT-MDZDMXLPSA-N 394.599 8.030 30 1 GKEF O=C1C2=C(CCC=C2O)[C@H](C(=O)Cc2ccc3ccccc3c2)c2cccc(O)c21 101349352 QDHVKKLUQXLMSC-HSZRJFAPSA-N 396.442 5.169 30 1 GKEF CC[C@@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 104048048 OCISQMWGAJGMFY-BXTDKJLYSA-N 385.529 5.558 30 1 GKEF C=C1CCC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]12 255261115 QLTKBNMCVSIWGU-DHPDUWCGSA-N 394.687 8.584 30 1 GKEF Fc1cc(C(F)(F)F)c2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2c1 587134865 PHFUWOLTDKFWNK-OWOJBTEDSA-N 396.212 5.587 30 1 GKEF C=CCc1cccc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@@H]43)[nH]c12 587275322 BWLGWQZRUIIYGA-PNLZDCPESA-N 386.455 5.335 30 1 GKEF CCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601062 QIAWUUKSIFSYMT-DHLKQENFSA-N 396.527 6.643 30 1 GKEF C=CCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601775 HGELRHNIOFCOAP-IRLDBZIGSA-N 380.484 6.029 30 1 GKEF CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 36294926 PWFASAMMYCXTMG-SNPVRQPZSA-N 389.624 6.411 30 1 GKEF Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(Oc2ccc3ccccc3c2)n1 72101493 DXYXBXXRRCVPSY-UHFFFAOYSA-N 387.439 5.163 30 1 GKEF CCCCCCCCCCCCCCCCCCn1cc[n+](C2CCCC2)c1 72105250 XPJPEXBZAJNESY-UHFFFAOYSA-N 389.692 8.152 30 1 GKEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1 72184763 BRFKKVGYOTXXMF-PKOBYXMFSA-N 395.547 5.739 30 1 GKEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)OC1 85639239 ZBQNPXXBXRSSGD-BXWWMEFGSA-N 386.576 5.436 30 1 GKEF CCCCCC[C@H]1O[C@@H](OC2CCCCC2)C=C(CN2CCCCC2)C1=O 103191282 IDCRWZBPBLXMCV-FGZHOGPDSA-N 377.569 5.012 30 1 GKEF CN(N=Nc1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N 253810753 WUJMFSGFUFAHRS-UHFFFAOYSA-N 397.282 5.603 30 1 GKEF Fc1cccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110664 GIIMQZOVBWDBJI-UHFFFAOYSA-N 376.275 5.525 30 1 GKEF CCCCCCCCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 1772579875 RPPQCOFPEYZKET-UHFFFAOYSA-N 375.516 6.228 30 1 GKEF Fc1ccc(/C=N/Nc2nc(-c3cccc(Br)c3)cs2)cc1F 1857596542 XLNLIDYPMSLHDI-DNTJNYDQSA-N 394.244 5.297 30 1 GKEF CCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 1911582051 ZRXIFWTVIMLMKD-YHUDJMAYSA-N 394.467 5.317 30 1 GKEF C=CC(C)(C)c1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21 14717435 MVDHBKXZWUGLAH-UUOWRZLLSA-N 392.495 5.680 30 1 GKEF biogenic N#Cc1cccc(Nc2nc3c(-c4cccc(F)c4)nc4ccccc4c3o2)c1 49113597 FXQIGDGLIIUISP-UHFFFAOYSA-N 380.382 5.797 30 1 GKEF CCCCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S 49756468 WEGOXYDHCMPYIC-UHFFFAOYSA-N 396.556 6.812 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCCC/C=C\C(=O)O 64625173 HMFPLNNQWZGXAH-IZHYLOQSSA-N 394.684 9.229 30 1 GKEF in-vitro Clc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2 96915064 CZGPPJKOTXJRID-FSJBWODESA-N 394.952 6.918 30 1 GKEF CC(C)CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 101249693 LNQKGBWWMQAGMB-DDUYGNKYSA-N 399.575 5.298 30 1 GKEF CCCCCCCCCOc1ccc(COc2cccc(O)c2C(=O)O)cc1 103244752 FAUCALFIFZGOKF-UHFFFAOYSA-N 386.488 5.799 30 1 GKEF CC(C)/C=C/[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238731126 IJIMKPWEMDEYNO-UCVGFZJWSA-N 398.631 6.344 30 1 GKEF FC(F)(F)c1cc(Br)cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587090701 VXZNKXWNOKUODP-QMMMGPOBSA-N 399.491 5.268 30 1 GKEF CCCCCCCOc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401140 QIHFLVQQVZHQGY-XMMPIXPASA-N 381.516 5.807 30 1 GKEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626505 WBTDSTADQXGBFK-UHFFFAOYSA-N 390.233 6.022 30 1 GKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCCCC#N)c1ccc(Cl)nc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c1cccc2ccccc12)c1ccccc1)NCc1cccnc1 84634797 BCEDMWDWDQWADD-UHFFFAOYSA-N 396.519 5.168 30 1 GKEF N#Cc1ccc2[nH]cc(C(c3ccc(F)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1 96932512 LYJMCDZDEYSONI-UHFFFAOYSA-N 390.421 5.712 30 1 GKEF N#CCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 103208704 LQCPBWXYQJYVTO-UHFFFAOYSA-N 377.662 5.486 30 1 GKEF CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 653688524 IFGOIGMDZQNSCM-UHGDPLQBSA-N 392.495 6.065 30 1 GKEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1 1857656895 AJWZKBRSENJCCL-ZVBGSRNCSA-N 392.362 5.183 30 1 GKEF CCCCCCCCCCCCC[C@@](C)(C(=O)O)[C@H](CC(=O)OC)C(=O)O 2356668633 WSXUSHHXAUPRLY-DYESRHJHSA-N 386.529 5.042 30 1 GKEF O=C1C=C(c2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382234 LJRIUWMGSMFFMF-HXUWFJFHSA-N 384.431 5.738 30 3 GKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2O)C=C1 43279095 IVSUIVNSVDUGEG-JZJYNLBNSA-N 379.548 6.988 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CCCCO1 43569559 ZRNUDJYAQAYRLU-DJYGDJEFSA-N 380.613 7.136 30 1 GKEF Cc1cc(/N=C2\SCCCN2Cc2ccc(C(C)(C)C)cc2)ccc1Cl 82052474 QUEOFVNJJMJRCV-FLFQWRMESA-N 386.992 6.573 30 1 GKEF C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O)C=C12 141913862 PGYFAURXHBFUOV-DEZUECRESA-N 376.544 6.114 30 1 GKEF C=C[C@@]1(C)C[C@H](/C=C(/C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21 238757389 YYTDIFAVQFQGAJ-DKIFGOAKSA-N 394.511 6.095 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c12 587126300 XBVLQQXTBSQCDO-UTCJRWHESA-N 380.782 5.265 30 1 GKEF CCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587482257 NGTPERDYQFJEMZ-DEOSSOPVSA-N 396.527 6.400 30 1 GKEF O=C(/C=C/c1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1772636097 NSAKSXMQTDXSQJ-NTCAYCPXSA-N 397.883 5.037 30 1 GKEF CC(C)CCCCCCC=CCCCCCCCC=C[C@H](O)C#CC#CCO 2356676814 ZNJDMICQSJOUOY-SANMLTNESA-N 386.620 6.186 30 1 GKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(O)cc(O)cc3[C@@]23CC(=C(C)C)C[C@H]13 2356808868 AKXGRVOOWGJLFD-IEZKXTBUSA-N 394.511 5.698 30 1 GKEF C=C(C[C@@H]1[C@H](C(=C)C)CC[C@]2(C)O[C@H]12)[C@@H]1CC[C@@](C)(O)[C@@H](Br)C1 14679417 HWVDMZATQYSFPS-JSUHAEARSA-N 383.370 5.007 30 1 GKEF biogenic N#Cc1ccc(N2CCN3C[C@@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1 28457220 KFAMKAYPLHSCFI-IZZNHLLZSA-N 393.534 5.043 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)CC[C@H]2C)cc1C 72182662 FUBVKEKWWNHTSF-FUIIEWIGSA-N 385.533 5.221 30 1 GKEF O/N=C(\NCC1CCCCC1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72185383 OCOJTZPZGCZCQD-UHFFFAOYSA-N 394.302 5.486 30 1 GKEF CN1[C@@H]2CC[C@@H]1CC(=NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2 102009094 WVOSDBCAQYNSOM-WOJBJXKFSA-N 389.326 5.712 30 1 GKEF CCCCCCCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1 105397583 ZFTPXVSCHFZJNO-UHFFFAOYSA-N 379.980 5.722 30 1 GKEF C=CCOc1ccc2c(c1)CCc1ccccc1/C(CC)=C/2c1ccc(O)cc1 169358235 RQYHNYFQKRPPOT-SOYKGTTHSA-N 382.503 6.425 30 1 GKEF C=C[C@@]1(C)C[C@](O)(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 2356464976 HCOOKCZGEUCPPN-DQEYMECFSA-N 394.511 5.709 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC 85836205 SIZILKRQLSAJRX-UHFFFAOYSA-N 394.684 8.747 30 1 GKEF endogenous,in-man CC1(C)CCc2cc(C(=O)/C=C/c3ccccc3)c3c(c2O1)CCC(C)(C)O3 95592403 VZADXMNLOIFQJJ-ZHACJKMWSA-N 376.496 5.790 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)O 102182070 QIVQYKLZAIRQLU-KTKRTIGZSA-N 380.657 8.839 30 1 GKEF CCCCCCCC/C=C\CCCCC[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 473120476 DBPNVMLJLQNPAA-CTUJEIQPSA-N 394.596 5.858 30 1 GKEF CCCCCCCOc1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587441587 LFXXMFREHDXBKW-YKSBVNFPSA-N 380.484 5.533 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1OCc1ccccc1 587916049 BEUXNGRKALXJMH-UHFFFAOYSA-N 381.834 5.049 30 1 GKEF C[C@@]12CC[C@H]3[C@@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857533703 KIOCIZQSIWLMRI-SDIXAGHWSA-N 389.539 5.059 30 1 GKEF C=C(C(=O)CC)[C@@H]1[C@@]2(C)C=C(C)[C@H](C(C)=C[C@H]3C=CC(=O)C3)[C@@]1(C)C=C(C)C2 2356598099 FMKMRACZTYQJQI-OCKUVUBHSA-N 378.556 6.168 30 1 GKEF CCOC(=O)[C@H](C#N)[C@H](c1cccc2ccccc12)c1ccnc2ccccc12 28865679 JQLVEVVYMMZDNU-ISKFKSNPSA-N 380.447 5.223 30 1 GKEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(C(F)(F)F)c4)nn23)cc1 82082434 VEMSXYKBFBKTLA-UHFFFAOYSA-N 396.372 5.690 30 1 GKEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC1=O 101127987 KORWPZLFVYKIER-RUZDIDTESA-N 386.516 6.427 30 1 GKEF CC[C@H](Oc1ccccc1Cl)c1nc2cc(C#N)cc(Br)c2[nH]1 587062988 YYKKYPFPJWENEC-AWEZNQCLSA-N 390.668 5.381 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1C 587902809 PVWBZHFETOVEEL-UHFFFAOYSA-N 396.874 5.190 30 1 GKEF CCCCCCCCCCCCCC=CC=C[C@H]1Cc2cccc(O)c2C(=O)O1 2356461382 FAPAGFHURPYVGH-QHCPKHFHSA-N 398.587 7.287 30 1 GKEF CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OCC[C@@H](C)CC 2356480014 MLPHPBFWRYBESN-VABKMULXSA-N 380.613 6.991 30 1 GKEF COC(=O)C[C@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@H](O)C=CC1=O 2356698430 VSZJVKPJGPRJFZ-QPPBQGQZSA-N 388.548 5.235 30 1 GKEF CC[C@@H](Cc1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1 29544888 JTKIBFZRUHVVOS-QHCPKHFHSA-N 389.495 5.047 30 1 GKEF Clc1ccc(-c2ccc(C#Cc3ccc(CCN4CCCC4)cc3)nc2)cc1 36400191 RQHJKKSVDCOQQQ-UHFFFAOYSA-N 386.926 5.440 30 1 GKEF N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCCC3CCCCC3)c2n1 40972335 YWMLMYKWRUODJF-UHFFFAOYSA-N 392.934 5.908 30 1 GKEF Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(C)cc3)N2)cc1 43120651 SGNFWJYQYSYTBL-WMPKNSHKSA-N 384.523 6.042 30 1 GKEF CCCCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 64448243 OPWMDMCKTJPDAT-UHFFFAOYSA-N 398.455 5.316 30 1 GKEF CCCCCC/C=C\CCCCCCCCCCCCCc1ccc(C=O)[nH]1 137836812 JWSLZUWWVCNSGC-FPLPWBNLSA-N 387.652 8.578 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)cccc1Cl 963199299 XLKYEYCEGDKNSM-FYYLOGMGSA-N 393.317 6.206 30 1 GKEF CCCCCCCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 1857549478 OFAPAEHNXLRTTB-QQNJPBSNSA-N 387.523 5.023 30 1 GKEF Cc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)cc1 1857641161 QFVOYKDZZGETSK-SDNWHVSQSA-N 381.435 5.020 30 1 GKEF O/N=C1C(=C/c2ccc(Cl)cc2)/CCC[C@H]/1[C@@H](NO)c1ccc(Cl)cc1 5891949 UBTZIGTZUQCBSM-VTNYHISTSA-N 391.298 5.727 30 1 GKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 28104709 PJXNPYBRJFKRPB-FPGHNAPASA-N 380.484 5.150 30 1 GKEF biogenic CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C#N)ccc5[C@H]4CC[C@@]32C)OC1=O 49051689 FUSRGELRHOAIOX-XIKCKBGFSA-N 377.528 5.516 30 1 GKEF CCC(C)(C)N/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72181294 VYWAFWWTIHDKLN-UHFFFAOYSA-N 389.455 5.687 30 1 GKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2sccc2N)cc1 95596223 BIPDSXLAECZTMO-ZHACJKMWSA-N 386.476 5.450 30 1 GKEF CC(C)C[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C 139743221 KLOIQEXOEVJBFB-PDVBNWKYSA-N 386.576 5.722 30 1 GKEF CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1OC 211847496 HQCYNCIUHBEAHB-KTKRTIGZSA-N 390.608 7.599 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C/c3ccccc3)[C@@H]2C1 238754396 GQQQTJSOCOYYJX-MRIICVTDSA-N 394.511 5.115 30 1 GKEF C=C(C/C=C\[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 255233733 MGUPDIUDFLRFKN-CZJUOIDJSA-N 398.631 6.057 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C 255261394 QQIOPZFVTIHASB-SVINXADQSA-N 398.675 7.843 30 1 GKEF C/C=C/[C@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C 299815577 FSDJJEDUCMSVDH-SYIWDDAMSA-N 396.427 5.284 30 1 GKEF C=CCc1cccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586984521 GLEVLBSZACVOMP-HXUWFJFHSA-N 396.332 5.239 30 1 GKEF C=C1C[C@@H]2C[C@H](C1)CC1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355133 SXBWXWIKVDGSCC-OHAANGEESA-N 378.443 5.395 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 587909573 ZFSUELYVOJYCDB-UHFFFAOYSA-N 386.834 5.522 30 1 GKEF Cc1cn(C(C)(C)C)cc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188141 ACQSEWRUWHLWDC-LOSJGSFVSA-N 383.539 5.764 30 1 GKEF CCCCCCCCCCC[C@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 1911570475 JKTWPIVLWNASRY-YADHBBJMSA-N 384.564 5.817 30 1 GKEF C=C1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3C[C@@H](C[C@H](O)C3=CC(=O)OC3)[C@@]2(C)C1 2356307467 YEPDZWFRGFFSFL-YWWKOERSSA-N 386.576 5.436 30 1 GKEF C=C(CCCC(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356404693 UYTUOBVSKUYFBB-FAFIDUEOSA-N 384.648 7.309 30 1 GKEF C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(C=CC(C)C)cc(O)c3oc12 2356561601 BNMRXDRRGVXHMD-UHFFFAOYSA-N 380.440 5.196 30 1 GKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3 2356648789 PVOXMLZUXQNIHC-BXLQRIEQSA-N 392.627 7.459 30 1 GKEF C=C[C@H](C1=C(O)O[C@@]2(CCCC[C@@H]2Cc2ccccc2)CC1=O)c1ccccc1 5853099 WBTMVOXRKDLCAL-UFPGJGBJSA-N 388.507 5.887 30 1 GKEF CCCCC(CCCC)CCNC(=O)c1cc(C#N)c2ccccc2c1OC 28761288 DCLCQPIEGWJGCM-UHFFFAOYSA-N 380.532 5.837 30 1 GKEF Cc1ccc2cc(/C=C/C(=O)c3cc(Cl)sc3Cl)c(Cl)nc2c1 73240362 DLEVAYAWMCJTTK-SNAWJCMRSA-N 382.699 6.461 30 1 GKEF CCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 96176104 ZRXGFWSJJWMVDG-UHFFFAOYSA-N 384.524 5.016 30 1 GKEF c1ccc(CON=C2[C@@H]3CCC[C@@H]2[C@H](c2ccccc2)N[C@@H]3c2ccccc2)cc1 102031567 HLFBNIXRCOXEDP-POTDNYQPSA-N 396.534 6.061 30 1 GKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 104048045 OCISQMWGAJGMFY-FIOHOPPISA-N 385.529 5.558 30 1 GKEF CC(C)[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195351122 DPGZQBXBTVGXHI-JTTVYTTMSA-N 398.550 6.307 30 1 GKEF C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@@](C)(COC(=O)CC(=O)OC)CCC[C@]23C)C1 238772846 ALDRNKFKKDHRPU-OYYPCOLYSA-N 388.548 5.372 30 1 GKEF COc1ccc2nc(C(F)(F)F)cc(C#Cc3cc(Cl)ccc3OC)c2c1 587914324 AWZRJJPDTQTJMZ-UHFFFAOYSA-N 391.776 5.324 30 1 GKEF C(=N/c1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2ccccc2)cc1 1857578900 CGLCEYKATBCYGF-MTDXEUNCSA-N 392.502 6.443 30 1 GKEF O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc(C(F)(F)F)cc1 1857615449 IWVVHIQSOJIPIT-VZUCSPMQSA-N 380.365 6.074 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCOC(=O)CC(=O)O 2356381264 GBTQZZZCLLAVKN-YYDVJCTNSA-N 376.537 5.530 30 1 GKEF CC(C)[C@@H]1C=C[C@@]2(C)Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(O)c3[C@@H]2C1 2356458981 XJODSYDWNGXKRJ-FUMQJTLXSA-N 390.479 5.461 30 1 GKEF CCCCCCCN(c1ccccc1)[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H](C1)[C@H]23 66166457 LJOQSTTUIOFKNY-SWXWDQRWSA-N 382.592 5.643 30 3 GKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C 19227859 FHVLVMJFZXHAJS-DVSFFSCISA-N 396.531 5.149 30 1 GKEF CCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC 86040167 HGYIREHUWCLKJM-RPBOFIJWSA-N 384.689 7.940 30 1 GKEF endogenous,in-man CCCCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1 103189229 WRRVHQKYGYHAKY-UHFFFAOYSA-N 389.971 5.469 30 1 GKEF C[C@@H]1C[C@@H]2C(=NO)[C@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 253810742 WQMRPCPDTDGHQH-NZDKNQMTSA-N 389.326 5.872 30 1 GKEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(C)(C)C)ccc21 473097979 DYLHJBFGRXOBIF-HEHNFIMWSA-N 396.575 5.510 30 1 GKEF CCCCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587213668 LZVARFAFKBNRDM-UHFFFAOYSA-N 399.622 8.464 30 1 GKEF C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C\[C@@H](C)C(C)C 7998023 MECHNRXZTMCUDQ-IUKVNADRSA-N 396.659 7.641 30 1 GKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820615 IBAFJAONJZIYIT-PODYLUTMSA-N 398.675 7.555 30 1 GKEF CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1 45334445 HOGXWTNOUDNMJS-UHFFFAOYSA-N 399.501 5.128 30 1 GKEF CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 257457351 JQVNCYNADFKYNN-URGNBEGNSA-N 384.560 5.195 30 1 GKEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@H](c1cccc(C#Cc3ccccc3)c1)CC2=O 587481631 NDLVHKWUIMODPB-RUZDIDTESA-N 382.459 5.451 30 1 GKEF C=CCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821230 TZRLJCFOLPRXAG-CRAIPNDOSA-N 382.361 6.470 30 1 GKEF CCCCCCCC(=O)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587865065 UENYYMYXJGYAMC-UHFFFAOYSA-N 382.426 5.968 30 1 GKEF CCCCc1ccc(-c2ccc(-c3nc(-c4ccc(C#N)cc4)cs3)cc2)cc1 587921599 JUURZEXHZPVRQK-UHFFFAOYSA-N 394.543 7.358 30 1 GKEF N#Cc1cnc2ccc(NCc3ccco3)cc2c1Nc1ccc(F)c(Cl)c1 36177475 ONSPZMHLRAYQTO-UHFFFAOYSA-N 392.821 5.848 30 1 GKEF CCc1c([C@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O 40584877 CVCBNBJXDQWOEX-HXUWFJFHSA-N 389.524 5.176 30 1 GKEF O=C1/C(=C/c2cccc(Cl)c2Cl)CC/C1=C\c1cccc(Cl)c1Cl 49114068 LQJOUOUVRYQBGD-UTLPMFLDSA-N 398.116 7.130 30 1 GKEF CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OC3CCCC3)c2)CCCC1 85630082 NTPCNWPSDSYSPD-NBVRZTHBSA-N 384.560 6.522 30 1 GKEF biogenic,in-vitro Cc1cc(Cl)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] 103256027 IIDATTGFPVAUAL-UHFFFAOYSA-N 394.818 5.668 30 1 GKEF C=C(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C 118936896 AYBINZCECLKGHP-YBJUUCSESA-N 396.659 7.741 30 1 GKEF endogenous,in-man Nc1c(F)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587135021 PULGHASOJZLECP-UHFFFAOYSA-N 381.226 5.128 30 1 GKEF N#Cc1ccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1 587513396 CSRWUVAVFWDVQP-XMMPIXPASA-N 380.447 5.206 30 1 GKEF COC(=O)c1sc2cccc(F)c2c1CC#Cc1cc(Cl)ccc1OC 587917318 FZYODNTWBKAHED-UHFFFAOYSA-N 388.847 5.083 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCO 2356748863 YOFKLPFLBKJWNZ-RUZDIDTESA-N 384.689 7.942 30 1 GKEF Cl/C(=N\Nc1ccc(Br)cc1Br)c1ccccc1 5848133 RVWRGRFZXNNAEC-AQTBWJFISA-N 388.490 5.224 30 1 GKEF C[C@H](/N=C(\S)Nc1ccc(Br)cn1)c1cccc2ccccc12 13477169 GIIOOUZUBOEIHO-LBPRGKRZSA-N 386.318 5.456 30 1 GKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27420917 HLKHRSCVXCUAHH-XEOYUCRESA-N 382.544 5.357 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@H]1c1ccc(C(C)(C)C)cc1 73312197 XTQCNLAZSPHQLZ-MVUQTOHYSA-N 380.528 5.660 30 1 GKEF CCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O 85896736 VOVHGIJYIIRIQO-QNWVGRARSA-N 384.601 5.533 30 1 GKEF CC(C)(C)Cc1nc2c(N3CCC[C@@H](C#N)C3)ncc(-c3cccc(F)c3)c2[nH]1 169313001 DVRQVIDTHGIQPX-HNNXBMFYSA-N 391.494 5.093 30 1 GKEF C[C@@H](C[C@@H]1[C@@](C)(C=O)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]12C)C(=O)O 238731299 NUVSONVQOGGFMT-YGEIMMASSA-N 376.581 5.961 30 1 GKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C2=C(C1=O)[C@H]1C=C[C@@H]2C1 238772935 LAMLFNIDEMKJLA-ABQYIJJFSA-N 392.539 5.642 30 1 GKEF CCCC[C@](C#N)(O[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 299815633 RFRXJCCNBXBDKH-GPTPUHPPSA-N 398.443 5.812 30 1 GKEF C=CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C 473116708 XGIGHBSBMIOCNY-UHFFFAOYSA-N 378.299 6.108 30 1 GKEF Cc1ccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c(Cl)c2)cc1F 587145674 QGEULLNQCVQTEA-UHFFFAOYSA-N 386.817 5.741 30 1 GKEF C=C(C)COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591385 CIHIPKFWFPLAMU-URXFXBBRSA-N 388.419 5.050 30 1 GKEF C=C1[C@@H]2CC[C@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356617960 YICYZYBWKREESQ-KQRGQXINSA-N 395.631 5.575 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356796862 NOONDVRROUAQGE-UMXQBSJQSA-N 396.615 6.264 30 1 GKEF COc1ccc(-c2nc3ccccc3c3c2-c2ccc(OC)cc2/C3=N\O)cc1 82152702 MDPCSTWERLZWCK-SHHOIMCASA-N 382.419 5.126 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3cccc(C)c3)c2O)O1 95591095 MCBNCVNUTQRVIO-QSWPLXARSA-N 388.507 6.507 30 1 GKEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](CCc1ccccc1)c1ccc(Cl)cc1)C2 101996763 UGLLIMHKTDLADI-VABKMULXSA-N 382.935 5.643 30 1 GKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587093040 JQLWEYYDYDCXQB-UHFFFAOYSA-N 399.216 5.681 30 1 GKEF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2[C@H](C)C#N)cc1 587622472 NNZOREZBWWBRIX-SNVBAGLBSA-N 395.260 5.109 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(COc2ccc(Cl)cc2)c1 587904081 AVLUWBPTAFLLKN-UHFFFAOYSA-N 383.274 5.981 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccc(C(C)=O)cc2)c1 587905464 VXTUVYBMFSNGAO-UHFFFAOYSA-N 376.839 5.743 30 1 GKEF O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 653874596 MJCYXBGMYBXSHF-NXVVXOECSA-N 399.881 6.001 30 1 GKEF C=CC[C@@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 1911579211 MYRXYZZZJZBCJS-NIRYUCEDSA-N 399.619 5.473 30 1 GKEF CCC[C@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2 27986686 XZWWXGJDMGIBCO-HXUWFJFHSA-N 397.298 5.326 30 1 GKEF CCCCCCCCCCCCOc1ccc2c(c1)CCc1nncc(=O)n1-2 44430387 RYYNRBDORILPPZ-UHFFFAOYSA-N 383.536 5.026 30 1 GKEF CCCCCCCC/C=C/CCCCCCCCCCCCCCCCC 62233917 WWHBGRQNRIORRZ-HTXNQAPBSA-N 378.729 10.555 30 1 GKEF in-vitro Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(Oc2ccc3ccccc3c2)n1 72185519 DYFLYKSAPJXHQV-LVWGJNHUSA-N 375.472 5.203 30 1 GKEF COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1C=CC(C)(C)O2 84653905 VYDTUKKPTBYQRA-VQHVLOKHSA-N 388.385 5.794 30 1 GKEF C#CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 84688523 IYPZJWMNZOEHPC-UHFFFAOYSA-N 391.482 5.408 30 1 GKEF COc1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1 95602187 ODMMTTITCRFBQR-NRFANRHFSA-N 397.503 5.386 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C/C=C(/C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 169293343 CLNOLKVURQCKGV-QXEAWLHWSA-N 388.548 5.330 30 1 GKEF N#CCCCC/C=C\C/C=C/CCCCCCCCCCc1ccc(C=O)[nH]1 209593048 ZAQUCOXNPKIVGV-MYMCHISJSA-N 382.592 7.467 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C/C(=C\c1ccc(C#N)cc1)[C@@H]2O 299870310 RMEMBAHSFFEOKG-FTSXGCBTSA-N 385.507 5.174 30 1 GKEF in-vivo N#Cc1ccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1 587513393 CSRWUVAVFWDVQP-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(C)c([C@H](C)O)s1 587920493 FZJQOESKAZNELH-AWEZNQCLSA-N 383.900 5.234 30 1 GKEF CCCCCCCCCCCC[C@H]1NCCc2cc(-c3ccccc3)ccc21 962676311 YUPKVXNSEQBRGV-HHHXNRCGSA-N 377.616 7.851 30 1 GKEF Cc1c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc2n1C 963196778 RCGLHURQCSDWDN-BDYUSTAISA-N 391.518 5.699 30 1 GKEF COc1ccc2nc(/C=N/c3cccnc3Nc3ccc(F)cc3)sc2c1 1772598628 REFVAZRKHQCFDE-FSJBWODESA-N 378.432 5.333 30 1 GKEF CCCC(=O)C(=C(O)[C@H](C)[C@@H](C)C(C)C)c1cc(Br)ccc1CC 2356707281 OTXYDKNZSWDTMT-LSDHHAIUSA-N 395.381 6.578 30 1 GKEF C[C@]12CC[C@H]3[C@@H]([C@@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 13742313 WFSMLUZTOHJLKX-HXTWUXIJSA-N 390.567 5.946 30 1 GKEF CCOC(=O)[C@@](C)(C#N)C(c1cccc2ccccc12)c1cccc2ccccc12 28865477 CMDURJYEQNEFRD-MHZLTWQESA-N 393.486 6.218 30 1 GKEF Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C 49071315 DMBOELRRPURFGT-CXDOZEDNSA-N 386.904 5.239 30 1 GKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)cc1 72186217 TWMCEZWFFWTVFR-CEWCEZGXSA-N 393.531 5.645 30 1 GKEF Cc1cc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)ccc1Cl 73224955 JHDYNQCMHOHVFZ-QRVIBDJDSA-N 393.899 6.496 30 1 GKEF CCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 96922626 MKNYEYIQSOGTEP-UHFFFAOYSA-N 377.576 7.019 30 1 GKEF CCCCCCCCCCCCCCC(N)=C(C(=O)OCC)C(=O)OCC 101618602 FMZDUTUWHXCRPV-UHFFFAOYSA-N 383.573 5.417 30 1 GKEF C=CCc1cccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc12 587075328 GHUOFTWRTKMVMU-UHFFFAOYSA-N 379.847 5.487 30 1 GKEF CCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587490781 UTCLNUPXPLGYPQ-VWLOTQADSA-N 380.528 6.566 30 1 GKEF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587630312 YJLIMVWCFBYHFO-UHFFFAOYSA-N 379.634 5.284 30 1 GKEF CCCCCCCCCCC[C@]1(CCCC)NCCc2nc3ccccn3c21 962988246 XOUZQMDAPJNMIY-VWLOTQADSA-N 383.624 6.786 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@H](n1ccnc1)C2 963190271 DVMKLIUUDCWDPD-CAOCKLPOSA-N 382.511 5.017 30 1 GKEF CCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 1857654118 LZVHBCSSDKXHSF-DTQAZKPQSA-N 380.919 6.556 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356448072 OEUNIWGBYMEXOA-ABXCMAEBSA-N 398.631 6.344 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)OCC[n+]1ccccc1 43381927 HHZBYOLNZCREPJ-MDZDMXLPSA-N 388.616 6.555 30 1 GKEF CCCCCCCCN1CCc2c(C)c(CN)c(C)c(NC(=O)C(C)(C)C)c21 44418773 PWXXQEOPDLLFCY-UHFFFAOYSA-N 387.612 5.470 30 1 GKEF CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC 86040176 OHQHRHJGILPHCW-UHFFFAOYSA-N 380.657 8.357 30 1 GKEF endogenous,in-man COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(O)cc2)cc1 95597966 IQFKVGWHERMPFO-CCEZHUSRSA-N 381.431 5.512 30 1 GKEF Cc1cc(Cl)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12 219678725 IOGZTNVUPGEDMC-UHFFFAOYSA-N 389.846 5.407 30 1 GKEF N#Cc1nc(Cl)cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c12 587126302 XBVLQQXTBSQCDO-ZZXKWVIFSA-N 380.782 5.265 30 1 GKEF N#Cc1cc(Br)c2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2c1 587131641 QSBGKJFBKYNUMI-UHFFFAOYSA-N 388.215 5.079 30 1 GKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4ccc([C@@H](C)CC)cc4c3C#N)c2C)cc1 587644104 ZUNZRUXZHLAMBO-KRWDZBQOSA-N 395.550 7.190 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(C=O)c1 587902144 LVXFOEDJNWYBDJ-UHFFFAOYSA-N 376.839 5.140 30 1 GKEF N#C[C@@H](c1ccccc1)[C@@]1(C2CCCC2)NCCc2c(Cl)cc(Cl)cc21 963122304 ODRYFCVALIWCBB-UNMCSNQZSA-N 385.338 5.832 30 1 GKEF CCCCCCCCn1ccc2cccc(OCCCN3CCCCCC3)c21 1857630738 IZPVQDPNJIZMJI-UHFFFAOYSA-N 384.608 6.647 30 1 GKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356495841 HHRXHLXZXPRKOE-USWWNDPISA-N 383.620 5.865 30 1 GKEF COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 2356608713 GGNVSANPVOEGII-UHFFFAOYSA-N 396.483 5.126 30 1 GKEF CC(C)CCCCCCC=CCCCCCCCCCCC=CC#CCCO 2356851129 QERAJGFWKBOZLG-UHFFFAOYSA-N 388.680 8.382 30 1 GKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(C#N)cc1)C2=O 6003570 LUKDNWYHZQGYSX-DCEJIWEGSA-N 383.491 5.383 30 1 GKEF CN1[C@H]2CC[C@@H]1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1 40408472 YILQAVVQOZRPNH-LZIHZRPDSA-N 384.306 5.506 30 1 GKEF C=C(c1ccc(C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71319095 FYEYHWGWDCIOKG-PXJZQJOASA-N 384.607 8.623 30 1 GKEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2ccc(Cl)cc2)c1 72183205 ZDNPLZVGPLGNAK-UHFFFAOYSA-N 381.863 5.070 30 1 GKEF O=C(/C=C/c1cc2c(c3ccccc13)OC[C@@H]1CO[C@H]2O1)c1ccc(Cl)cc1 73198391 OEBHRAVVSVWOIU-MJKYVUHLSA-N 392.838 5.196 30 1 GKEF Clc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Cl 586910249 NWRHAVDOWWIOIG-FQEVSTJZSA-N 395.330 5.519 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 587905721 FZJYRIVZEKUDOR-UHFFFAOYSA-N 386.882 5.585 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1 587905823 JQZFOEPALXRVRS-HNNXBMFYSA-N 385.891 5.334 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccccc3)n2)cc1 587906697 OLXVTGIJWIXWMH-UHFFFAOYSA-N 386.838 5.465 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(/C=C/C(=O)O)s2)cc1 587920332 DMTRUMPVPBWZIV-JLHYYAGUSA-N 394.879 5.575 30 1 GKEF CCC[C@@]1(c2c(C)n[nH]c2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963206258 OQHGLHCFEXMUBX-ZCYQVOJMSA-N 384.527 5.193 30 1 GKEF Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1 1857634890 JBFXOVKDLBVNDZ-LPYMAVHISA-N 382.920 5.510 30 1 GKEF CCCCCCCC[C@@H](CCC(C)C)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356293760 PKZFUXLJTDYWRT-FCHUYYIVSA-N 389.604 6.227 30 1 GKEF C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C=C/C3=CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C 13393251 JFXRRRSBGSPRCO-CXSZKXCQSA-N 384.560 5.870 30 1 GKEF CC(C)CCC[C@@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766422 VQSVDKLJGCRXCE-DEOSSOPVSA-N 396.552 6.358 30 1 GKEF Oc1n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c1Cc1ccc2ccccc2c1 27712070 UPDQTCPZPAXWEO-UHFFFAOYSA-N 392.274 5.149 30 1 GKEF N#Cc1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1 34984177 ADVMYQPPDMNMIL-UHFFFAOYSA-N 394.327 5.062 30 1 GKEF Cc1ccc(CS/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1 64499163 AUQVELOSPSXZCK-FYJGNVAPSA-N 398.980 7.176 30 1 GKEF N#Cc1ccc(Nc2cc(Oc3c(Cl)cccc3Cl)c(Cl)nn2)cc1 95604420 DXLTZDJUWZWMTJ-UHFFFAOYSA-N 391.645 5.844 30 1 GKEF CCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC 101137576 UPGRHVFYRMLKGO-JHEPNXLRSA-N 393.700 7.697 30 1 GKEF COc1cc(/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1Br 586977891 VBIXDASJYMJBET-HWKANZROSA-N 388.652 5.029 30 1 GKEF C=CCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601776 HGELRHNIOFCOAP-RBBKRZOGSA-N 380.484 6.029 30 1 GKEF CCCCCCCOc1ccccc1C[C@H]1C(=O)OC[C@@H]1Cc1ccccc1 1772613562 XGCIEXIPVRBDHE-XZOQPEGZSA-N 380.528 5.610 30 1 GKEF CCCCCCCCOc1ccc2c(Nc3cccc(OC)c3)ccnc2c1 1857560287 GDRMPFSHKCCOLD-UHFFFAOYSA-N 378.516 6.726 30 1 GKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@H]23 2356738174 BELUAFNGWQJOGC-YCFDJFIDSA-N 384.604 5.886 30 1 GKEF COc1ccc([C@H]2CC(=O)C(c3cccc(OC)c3)=CN2Cc2ccccc2)cc1 199717019 FVORWCXRGFSVFI-RUZDIDTESA-N 399.490 5.261 30 3 GKEF CC1=C(/C=C/C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)C(C)(C)CC[C@@H]1O 40393416 UNKWUKFXJHMPHG-WCEFEDQISA-N 382.397 5.480 30 1 GKEF CCCCCCCCCCCC[P@@](=O)(OCC)Oc1ccc(C#N)cc1 44386893 FHIBETIKXBGJPS-AREMUKBSSA-N 379.481 7.088 30 1 GKEF in-vivo O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cccc(OCC3CCCCC3)c21 49802512 AIZOFFYQIHSUAD-MOSHPQCFSA-N 379.412 5.170 30 1 GKEF Cc1ccc(C)c(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1C 68574325 FCTCKBFXKDPAIH-UHFFFAOYSA-N 382.222 5.191 30 1 GKEF biogenic N#Cc1cccc(-c2ccc3c(c2)CNC[C@@H]3c2ccc(Cl)c(Cl)c2)c1 114513309 ZWAMWGRVKGXYIC-HXUWFJFHSA-N 379.290 5.767 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 253780737 NRZOLJOHWDCBKY-PAVXZKNWSA-N 389.326 6.016 30 1 GKEF CCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 253851924 LRKBTRNJFNIXMH-VDUYJKDFSA-N 382.588 6.450 30 1 GKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(CCc4ccccc4)c3C)[nH]c12 587627095 NUBCGTYBKVVODV-UHFFFAOYSA-N 387.914 6.329 30 1 GKEF C=C(C)COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587795159 QUJGEUWONFPYQL-RBZFPXEDSA-N 390.296 5.167 30 1 GKEF COc1c(CC=C(C)C)cc(C(=O)/C=C/c2cccnc2)c(O)c1CC=C(C)C 1772652477 RYQBHIUQSUPEQX-JLHYYAGUSA-N 391.511 5.709 30 1 GKEF C#CCN[C@@H]1CCc2c(OCCCOc3cc(C)c(Cl)c(C)c3)cccc21 1857747612 NSJKWRFLGYYUDC-OAQYLSRUSA-N 383.919 5.015 30 1 GKEF CCCCCCCC[C@H](CCCC(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356363594 NYUKFLANADKCQF-OAQYLSRUSA-N 393.616 5.598 30 1 GKEF C=CC[C@]12C(=O)C=C(OC)[C@](O)(CC=C(C)C)[C@H]1CC=C(C)[C@@H]2CC=C(C)C 2356873571 ZFYRDSZNLODLBN-MHOPESGUSA-N 384.560 5.688 30 1 GKEF C/C(=N\OCc1ccccc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1 5184357 QLMWLWDWFYOZJE-ZVHZXABRSA-N 375.415 6.375 30 1 GKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)CCC[C@H]2C)cc1C 101803279 KBZWJUGRHQESIP-OHJTVKIKSA-N 399.560 5.611 30 1 GKEF CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 135628787 XZBWZYZNSSLIRV-TYPPSIMBSA-N 398.631 6.344 30 1 GKEF O=C(/C=C/c1ccc(O)c(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1 473096060 YCTHBULFCPILPY-ONNFQVAWSA-N 389.417 5.293 30 1 GKEF Cc1ccccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340055 UBAQGUCBJNTAOG-UPVQGACJSA-N 387.410 5.008 30 1 GKEF C=CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587525113 PZTWJRYDIIQNRP-XMMPIXPASA-N 384.475 5.990 30 1 GKEF O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C1SCCS1 2356382640 IIFGOXJKXNFCLT-UHFFFAOYSA-N 378.518 5.243 30 1 GKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(=O)/C=C/c1ccc(O)cc1O 15148082 RELRHSKZDYDZFS-PRZYRNAOSA-N 384.516 5.453 30 1 GKEF COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC 29215598 VVHLRJCWFVPVSW-UHFFFAOYSA-N 397.434 5.660 30 1 GKEF N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1 29337062 HBTXMEWTLQYGBO-DQEYMECFSA-N 382.507 5.028 30 1 GKEF Cc1nn(-c2ccccc2)c(-c2ccccc2)c1/C=C/C(=O)c1ccc(N)cc1 103216486 XXYXKZUDKBUATA-WUKNDPDISA-N 379.463 5.326 30 1 GKEF CC(C)[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169298885 DPGZQBXBTVGXHI-HIILZIBCSA-N 398.550 6.307 30 1 GKEF CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2cccc(F)c2)C[C@@H]1C 208314480 OUZWCWPWAOUTBA-UPCLLVRISA-N 399.469 5.663 30 1 GKEF CCCCCSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 253637567 ICNOWPLHIDQDJI-BBXNVYKWSA-N 388.617 6.339 30 1 GKEF N#Cc1ccnc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)c1 587519324 YYMDQUQIVLTDFJ-DEOSSOPVSA-N 380.447 5.206 30 1 GKEF C=C(C)COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587591702 DMVQCBVQYUTENZ-XUZZJYLKSA-N 388.419 5.050 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)nc3)c(-c3cccc(C#N)c3)c2c1 587642664 UHUILAIRJHKKHT-OAHLLOKOSA-N 385.898 6.935 30 1 GKEF CC(C)C(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356693575 KIBXNCRGVPVXQK-ZJHFJWEFSA-N 398.631 6.776 30 1 GKEF Cc1ccc([C@H](Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1 25978140 ARKJDAOGCDNVCE-IBGZPJMESA-N 385.920 5.529 30 1 GKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 28521077 HZZWNCCFXOXEGZ-OUKQBFOZSA-N 377.831 5.275 30 1 GKEF CCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349764 YAZSUQYCTZVIAX-UHFFFAOYSA-N 393.593 7.236 30 1 GKEF C=C(CO)/C(=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)CO 38791565 SJNUNWPABBITOQ-KTZDGRMWSA-N 390.608 5.174 30 1 GKEF N#Cc1c(C2CCCCC2)c(NCCc2ccccc2)n2c(Cl)cccc12 40567952 WNUVHZARDVSVGL-UHFFFAOYSA-N 377.919 6.167 30 1 GKEF Cc1ccc2c(c1)N(C)[C@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 43025697 FLNFRDBTVBTEQQ-JOCHJYFZSA-N 398.909 6.034 30 1 GKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@H](COP(=O)(O)O)O1 43504547 HZLLLZOHIKQBHB-RTBURBONSA-N 394.489 5.319 30 1 GKEF C[N+]1(CCCC#N)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505085 VFJRFXQSJCPAOG-IERGYTGCSA-N 398.574 5.578 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc(C(C)C)cc3)cc2=O)C(CC)(CC)C1=O 102254879 IFJPZSCWPMLXME-UHFFFAOYSA-N 380.484 5.750 30 1 GKEF CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 103529432 SBMHLNCDIYQRFE-OAQYLSRUSA-N 383.491 5.761 30 1 GKEF C=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C[C@H]1OCC 238747742 WMCFQVVNOGHBSE-CLRKCOOUSA-N 384.648 8.503 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC[C@@H]1OC(=O)C=C1CO 2356541203 QQKDQHJTKIBERS-WRUJZFPBSA-N 386.576 5.746 30 1 GKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C 2356583069 IBLOZCAKIPITHP-FTMMAHIJSA-N 396.659 7.619 30 1 GKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356677207 KPTGMDRVLSGBME-TWMZQUKKSA-N 396.659 7.619 30 1 GKEF CC1(C)CC(=O)C2=C(C1)S/C(=C1/SC3=C(S1)C(=O)CC(C)(C)C3)S2 17220110 IEARFFGZBOREKV-FOCLMDBBSA-N 396.624 6.274 30 1 GKEF CCCCCCCCCC[C@H](CC)C(=O)Nc1c(OC)cc(OC)cc1OC 36349493 ZNOUNDBSMRBMSB-SFHVURJKSA-N 393.568 6.208 30 1 GKEF N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCCCC4)cc3)nc2c1 66111703 SAXXUFCJIQSZEQ-UHFFFAOYSA-N 389.455 5.044 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 103995834 BILCDWMEYSZMLG-UQNFDQQLSA-N 387.907 5.738 30 1 GKEF CCCCCCCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139300679 XWNPZRYMJFJTTP-SFHVURJKSA-N 383.319 5.835 30 1 GKEF CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OC 238756717 DLWYVCOIIJOCKT-UHFFFAOYSA-N 396.656 7.941 30 1 GKEF CCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253697693 FXQXWIYIOMSNRP-QRRSRLRXSA-N 399.575 5.442 30 1 GKEF CC(C)(C)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090565 YQNCHMNOJMBTBG-UHFFFAOYSA-N 392.265 5.785 30 1 GKEF COc1c(F)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587135019 PSAVHLWEVMKZMI-UHFFFAOYSA-N 396.237 5.554 30 1 GKEF CCCCCCCCCCCCC[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587402649 FWBIDTPNMMPJKB-RUZDIDTESA-N 387.608 7.392 30 1 GKEF CC(C)(C)[C@@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587891090 MZQNCDCTJKTWCY-QGZVFWFLSA-N 378.343 5.428 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc(F)cc1[N+](=O)[O-] 587916727 PLOHUQUJVGRNJI-UHFFFAOYSA-N 397.789 5.588 30 1 GKEF CCOc1ccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1F 963193925 MMXSPMVJQLILBL-ZCYQVOJMSA-N 386.470 5.437 30 1 GKEF O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1 1857586290 MTMFVZNBGMTGHQ-UHFFFAOYSA-N 382.872 5.262 30 1 GKEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)C4=CC[C@H](c5ccoc5)[C@]4(C)CC[C@@H]13)OC2 2356337464 ZDBMCXFUQGNBLR-ZAYNRWNXSA-N 390.523 5.811 30 1 GKEF C=C(C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1CC(=O)C(C)=C[C@@H]1O 2356406213 QDIVBOSSFQXZDN-CUYJMHBOSA-N 386.576 5.609 30 1 GKEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@H]1C(=O)C1=CC(=CC(C)C)NC1=O 2356475878 TXVWNUBEANXHMB-JEMCIQEJSA-N 395.587 5.753 30 1 GKEF O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2Br)cc1 2356875838 YRVFGRRAPDKMEC-UHFFFAOYSA-N 396.244 5.222 30 1 GKEF CCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccccc1 43640894 IJTPLRFGNWWALP-VWLOTQADSA-N 375.641 6.661 30 1 GKEF CCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 44265193 CGUNYEUWCCZDFC-UHFFFAOYSA-N 384.564 6.396 30 1 GKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1 103180733 GNTXFKSDHCJHQE-MTVJUCKSSA-N 381.863 5.215 30 1 GKEF CCCCCCCC/C=C\CCCCCCCC(=O)NC1(/C(N)=N/O)CC1 141890113 SQAJCBDQTHDSCM-KTKRTIGZSA-N 379.589 5.419 30 1 GKEF C/C=C1\C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C 255227597 LQEYGBHACPWUTB-VCWNZWSGSA-N 397.603 5.203 30 1 GKEF Cc1nn(-c2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2)c(C)c1Cl 587065748 WXIDLZYZIRLTCO-UHFFFAOYSA-N 382.254 5.211 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](O)c2ccc(Cl)cc2)cc1 587906026 PHJWDTPHOYKGPL-QFIPXVFZSA-N 397.301 5.678 30 1 GKEF CCCCCCCCCCC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O 653861118 DIPRIRTWVFRYFH-FYWRMAATSA-N 386.362 5.080 30 1 GKEF CCCCCCCCC=CCCCCCCCC(=O)[C@@H]1C(=O)CC[C@@H](O)C1=O 2356470702 DIZDLUFZVXBGIT-DHIUTWEWSA-N 392.580 5.502 30 1 GKEF C=C(CCC=C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356628415 SCDYIGOIIPVCJC-FAFIDUEOSA-N 382.632 7.229 30 1 GKEF C[C@]12CCC3(C=C1CC/C(=C\c1ccc(Cl)cc1)C2=O)SCCS3 71316058 NEOIFLNDJNQAPU-QZEGLACASA-N 376.974 5.989 30 1 GKEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CC[C@@H]2CCCC[C@@H]2C1 72184620 LKPWXCTWJLFTIX-MMMFKRRBSA-N 385.895 5.175 30 1 GKEF CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 103866377 KTNXJGBKJXDPIE-NNWMPZTLSA-N 382.504 5.259 30 1 GKEF C[C@H](c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccccc1C(F)(F)F 587097735 JXSRVKSYQJNPJP-QMMMGPOBSA-N 376.275 5.891 30 1 GKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC=CC(C)(C)O 2356566153 WNZXIAXNWJEHST-JNKSKZIFSA-N 398.631 6.510 30 1 GKEF O=C(CCCCC#Cc1ccc(C(F)(F)F)cc1)c1ncc(-c2ccccn2)o1 14979995 FRVVFKPSVCWWTK-UHFFFAOYSA-N 398.384 5.550 30 1 GKEF CCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)c2ccccc21 72121401 GQKYDQANSJEMTD-UHFFFAOYSA-O 383.559 7.058 30 1 GKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 84466053 NRZOLJOHWDCBKY-NWACQXESSA-N 389.326 6.016 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccc3ccccc23)/C1=C(\O)OC(C)C 103998987 HIYCWWQANHYSOX-HSBRJCCXSA-N 375.468 5.600 30 1 GKEF Fc1cccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1C(F)(F)F 587097327 IXLCNMKFEDIWPX-UHFFFAOYSA-N 398.665 5.940 30 1 GKEF N#Cc1ccc2c(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)coc2c1 587280061 ZKFCDCNHAHQJMF-UHFFFAOYSA-N 382.784 5.312 30 1 GKEF N#C[C@@]1(Cc2ccc(F)cc2)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587502241 BXTCSGGJGXLNFP-DQEYMECFSA-N 389.470 5.345 30 1 GKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c(C)c1 587626286 RKLWHYJPUOCVNM-UHFFFAOYSA-N 382.307 6.361 30 1 GKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3ccccc3o2)N1 587728746 BBVPNHKRZXEDJT-FKIZINRSSA-N 399.263 5.026 30 1 GKEF CCCCCCC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818733 IZYNDGSUSWTPNH-WIMGTJIWSA-N 394.372 6.636 30 1 GKEF CCCCC[C@@H]1CC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587891036 KQSGLRCIVXLYMB-QGZVFWFLSA-N 392.370 5.962 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 587966225 SVHOWCUWMASHSS-SREVYHEPSA-N 380.753 5.319 30 1 GKEF CCCN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1 1772611091 CFIKDBUCHDKKLE-WSDLNYQXSA-N 399.903 5.412 30 1 GKEF CCCCCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(C)=O 2356432817 NSOQQZAUFCNZHQ-GOTSBHOMSA-N 383.617 5.272 30 1 GKEF O=C1C([C@@H]2C[C@@H](c3ccccc3)[C@H](c3ccc(F)cc3)N=N2)=C(O)c2ccccc21 2356850937 QCENTKUXDFKHOK-FUDKSRODSA-N 398.437 6.041 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)/C=C/C(=O)CC(=O)OC 36350273 OQTABBSTMSUYST-VHEBQXMUSA-N 380.569 6.115 30 1 GKEF Cc1ccc([C@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 43120428 DXXNLEIMZJWKNX-AEQCMLFTSA-N 398.550 6.288 30 1 GKEF CC(C)n1ccnc1N/C(=N/C(=O)C(C)(C)C)Nc1ccc(Cl)c(Cl)c1 72119670 MWFIWYZEFCCHPR-UHFFFAOYSA-N 396.322 5.224 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 85663751 DWKBAFICBMRIQB-YRUKTGSMSA-N 394.640 7.117 30 1 GKEF C[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169316317 KCMBZZIDKUGKLJ-LFSWXEOUSA-N 384.523 6.013 30 1 GKEF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587109896 WIEXEFSUBATBHU-UHFFFAOYSA-N 392.230 5.105 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(C(F)(F)F)c1)CC2=O 587464245 MFKJFTDHURQMNF-HXUWFJFHSA-N 389.373 5.138 30 1 GKEF CCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601063 QIAWUUKSIFSYMT-RCZVLFRGSA-N 396.527 6.643 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)c2ccccc2Cl)c1 587902478 WNBWQOGNWHGDCH-UHFFFAOYSA-N 397.257 5.338 30 1 GKEF C=C[C@@](C)(CC[C@H]1C(=C)C[C@H](OC(=N)O)[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O 1857558681 YDVLOFOGXNNWRE-CTOYRMGLSA-N 391.552 5.561 30 1 GKEF C=CCCC=CC#CC#CCCCCCCCCCC[C@H]1C[C@H](CO)OC1=O 2356431906 JOOSDMFXDYLQBI-BJKOFHAPSA-N 384.560 5.341 30 1 GKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCc1ccccc1)CC1=CC(=O)CC[C@@]13C 13742311 PFTHDRWWQWGYOW-RQYVQDPVSA-N 392.583 5.738 30 1 GKEF CCCCCC[C@@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1 13766410 UHSBEJWUSKIXFN-DEOSSOPVSA-N 396.552 6.502 30 1 GKEF CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2F)C(C)(C)CC[C@@H]1O 40379589 LZXAWYNCSZSNPO-XMMKQKFHSA-N 382.397 5.480 30 1 GKEF CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O 40422972 JXLAPMLQWVGPBT-PWICXLLZSA-N 376.496 6.229 30 1 GKEF CC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1 49114117 HZQDDJANGCUOOY-ZVHZXABRSA-N 390.556 5.802 30 1 GKEF O=[N+]([O-])c1ccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 72178737 VFKANZWZHNRAAF-KGENOOAVSA-N 376.441 5.154 30 1 GKEF CC(C)(C)CN/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72185671 SKRSLLLGSCYWLF-UHFFFAOYSA-N 389.455 5.545 30 1 GKEF CCCCCCCCCCCCCCCCCCCCCOC[C@H](O)CO 85479803 STGLGLARAYSUIT-XMMPIXPASA-N 386.661 6.788 30 1 GKEF biogenic C=C[C@H](C1=C(O)O[C@@]2(CCCC[C@H]2Cc2ccccc2)CC1=O)c1ccccc1 253793195 WBTMVOXRKDLCAL-MCEYFSPLSA-N 388.507 5.887 30 1 GKEF C=C(CC)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257448280 ISKQSLVNVQFKAW-GWEYPQJLSA-N 398.675 7.987 30 1 GKEF endogenous,in-man CCCn1c(C)cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587512409 NQXSRZCVFCHZJW-DEOSSOPVSA-N 376.500 5.168 30 1 GKEF COC(=O)c1ccccc1-c1ccccc1CC#Cc1cc(Cl)ccc1OC 587899037 XLCOEXSYZFWZPA-UHFFFAOYSA-N 390.866 5.396 30 1 GKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccs4)cs3)ccc21 1857586637 OCSMJTPXMPKRGE-WSDLNYQXSA-N 388.521 5.963 30 1 GKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(C(C)C)cc1 1911578242 FIPMUXBLEXJJMY-OBGWFSINSA-N 391.514 7.230 30 1 GKEF CCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O 2356360114 YQDOWDWMMZKLQR-UHFFFAOYSA-N 376.537 6.128 30 1 GKEF CC(C)=CC(=O)CC(C)=CCC[C@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C 2356488000 VFFCJVAKVAWFMA-FYSMJZIKSA-N 396.483 5.405 30 1 GKEF CCCCC=CCCC=CCCCCCCCCCCCCCCCCC 2356620214 KBDLPCRPXREHSX-UHFFFAOYSA-N 376.713 10.331 30 1 GKEF C=C(C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356620467 TVHXCCXWQYICOI-ULDNNVLMSA-N 390.611 7.379 30 1 GKEF C=C1CCC2=C(C)[C@@H](C)CC[C@]2(C)[C@@H]1Cc1cc(O)c(CC(=O)OC)cc1O 6495071 SIFBYOROOILJHS-FDORUFNTSA-N 384.516 5.075 30 1 GKEF CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1 28825113 WTAQICPSTMPTOD-UHFFFAOYSA-N 394.584 5.148 30 1 GKEF in-vitro C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OC 587522972 JNHINMVHVQNYGQ-QFIPXVFZSA-N 392.495 5.408 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2sc(Br)nc2c1 587920172 CLNDKNQLULNGTH-UHFFFAOYSA-N 378.678 5.121 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc(Cl)cc1Cl 963196564 XHMFHOKSMSJBTO-IRLDBZIGSA-N 394.305 5.601 30 1 GKEF CCCCCCCCCCCCCCCC=C(C)C(=O)N[C@H](C)COC(C)=O 2356480532 HMEVPMUFHLUBFU-JOCHJYFZSA-N 395.628 6.482 30 1 GKEF O=C(/C=C/c1ccc(SCCCCN2CCCCC2)cc1)c1ccccc1 40918406 AUSCPFHKEAVOQI-DTQAZKPQSA-N 379.569 5.941 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1NCCCCCC 43617229 PPRMSKIACVAHLP-ZNZIZOMTSA-N 395.716 7.777 30 1 GKEF CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1 84651980 WMDCIOQANQBSFZ-UHFFFAOYSA-N 396.663 6.947 30 1 GKEF CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccc(OC)cc1 95577707 ATBHKZPTDQKCBL-QFIPXVFZSA-N 377.569 5.546 30 1 GKEF Clc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Cl 586910250 NWRHAVDOWWIOIG-HXUWFJFHSA-N 395.330 5.519 30 1 GKEF CCCCCCCCc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587444662 FTKBPJUPTNJNCI-ATIYNZHBSA-N 392.539 6.261 30 1 GKEF C[C@@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1cccc(C#N)c1 2356357103 OUVNBJWJTRLTKP-NHCUHLMSSA-N 383.532 5.704 30 1 GKEF C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492356 HLKHRSCVXCUAHH-UJRRAURJSA-N 382.544 5.357 30 1 GKEF CC(C)=CCOc1ccc(Br)cc1/C=C1\Oc2ccccc2C1=O 95578712 PWZYOVCTCBJYEP-UNOMPAQXSA-N 385.257 5.410 30 1 GKEF CCCCCCCCCCCCCCCC(=O)NCc1ccc(Cl)cc1 96914264 MJCZNJOEMYOWQI-UHFFFAOYSA-N 380.016 7.438 30 1 GKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 103993654 NQKCWMZZDDYMNU-HWNIBJRTSA-N 381.516 5.647 30 1 GKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253643257 AKYHDPWVBGDNHK-FAVVOTAGSA-N 394.555 5.194 30 1 GKEF COc1cccc(-c2cc(/C=N/Nc3ccccc3)nc3c2oc2ccccc23)c1 587361989 DNGDBYVIEAWEDN-WGOQTCKBSA-N 393.446 6.103 30 1 GKEF Cc1cc(C)c(Oc2cc(NCCC#N)nc(Nc3ccc(C#N)cc3)c2)c(C)c1 653707432 QCOWKIINWLYFQN-UHFFFAOYSA-N 397.482 5.740 30 1 GKEF C=C1C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H]1CC2(C)C 2356635106 UROUQCIZHRJMJV-CZYKHXBRSA-N 382.500 5.102 30 1 GKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CCOC(C)=O 2356651753 AORYFYLFZDBOMS-BAMDZGJYSA-N 376.537 5.228 30 1 GKEF CC1=C2CCc3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)ccc3N2CCC1=O 13580700 LGVUDKNFOFWHMU-UHFFFAOYSA-N 389.495 5.203 30 1 GKEF CC1(C)CC(C)(C)c2cccc(/N=C(\S)Nc3ccc([N+](=O)[O-])cc3)c2O1 25971300 PEPNVDRSDQLNLW-UHFFFAOYSA-N 385.489 5.463 30 1 GKEF Cc1cc(C)c(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)c1 68573608 RLPLTHXCWHMTRX-UHFFFAOYSA-N 396.253 5.159 30 1 GKEF biogenic C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C 255227484 LPMFTVSSVYMEIF-XNOXVDSJSA-N 386.620 6.012 30 1 GKEF C[C@]12CC[C@@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 261107414 HQCZIACCVMWDJB-LIKRCSEUSA-N 376.540 5.556 30 1 GKEF Fc1c(F)c(F)c(/C=C\c2nc3cccc(C(F)(F)F)c3[nH]2)c(F)c1F 587134592 NNDDUQZFMUJFBW-PLNGDYQASA-N 378.222 5.448 30 1 GKEF CCCCCCC/C=C/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818728 IZYNDGSUSWTPNH-BBQMRPQOSA-N 394.372 6.636 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(-c2nc(C(F)(F)F)c[nH]2)ccc1F 587915528 WUCAKOUXXAUZAG-UHFFFAOYSA-N 394.755 5.296 30 1 GKEF CCC(CC)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(CC)CC 653794421 NMSOAZFPSFGNSV-IPASJGFCSA-N 380.536 5.654 30 1 GKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1cc(O)ccc12 963193219 LMSWTNOVEMVRQD-IZZNHLLZSA-N 380.491 5.095 30 1 GKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356683723 BVOOLULFYOLJAW-SDNXKOOGSA-N 394.643 7.251 30 1 GKEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c(Oc2ccc3ccccc3c2)n1 72185344 HANZYHGMJZMCDQ-LVXQXDEOSA-N 389.499 5.449 30 1 GKEF CCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O 85892116 NSOQQZAUFCNZHQ-GWGOZDFZSA-N 383.617 5.272 30 1 GKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(C#N)cc3)c2O)O1 95588867 WPCHUQQXZNPYIU-QSWPLXARSA-N 399.490 6.071 30 1 GKEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(Cl)cc1 101933396 NLQJDDJDOBWRBD-SRZZPIQSSA-N 376.243 5.034 30 1 GKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 195502641 BGAQWBJJHICOJW-WJQBNGMASA-N 384.523 5.917 30 1 GKEF CCCCCCOc1ccc(Br)cc1-c1nc2ccc(C#N)cc2[nH]1 586981281 GTHIHYBNIZJHJH-UHFFFAOYSA-N 398.304 5.823 30 1 GKEF N#Cc1cc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2cc1C#N 587784679 UNWQCWHMBMFDAJ-DHZHZOJOSA-N 376.419 5.056 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cccc(C(F)(F)F)c2)c1 587913922 OCOKYMIQXOUWRJ-UHFFFAOYSA-N 390.792 5.012 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1/C=C/C(C)=O 587915014 QFLWWKPRCBCVRI-UXBLZVDNSA-N 394.776 5.249 30 1 GKEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C 28108636 SNTKYYWYFQNDPP-IZQXFRHZSA-N 398.499 5.013 30 1 GKEF C[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1 29465303 GHOAXXWDWKTZSJ-QGZVFWFLSA-N 382.617 6.418 30 1 GKEF Cc1cc(/N=C(/Nc2nccs2)N[C@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1 33865795 VOMKUDXPYCVXAU-ZVZYQTTQSA-N 393.560 5.514 30 1 GKEF CCCCCCCCCCCCCC[C@@H]1CCCN1CCCP(=O)(O)O 36178356 KZVBKYTVBGVQAA-OAQYLSRUSA-N 389.561 6.110 30 1 GKEF CCCCCCCOc1cc(CN(C)C)cc(OCCCCCCC)c1O 43009533 FOFJBNKGUNHKFO-UHFFFAOYSA-N 379.585 6.152 30 1 GKEF COc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccc(F)cc2)cc1 64485524 VNWAGSQEYFWNOJ-KGENOOAVSA-N 398.886 6.504 30 1 GKEF C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C/CC(=O)OC 66148847 XFVGFGDOAUASPM-BAIPJPNRSA-N 393.483 5.062 30 1 GKEF Cc1ccc2cccc(Oc3cc(/C(=N/O)NC4CCC(C)CC4)ccn3)c2n1 72184805 DJDHQTMAZAQAHN-UHFFFAOYSA-N 390.487 5.035 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@@](C)(O)CCCC 86051902 ARDDYMQZJBTFEB-SANMLTNESA-N 382.717 9.359 30 1 GKEF endogenous,in-man CC(C)CCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 101249696 LNQKGBWWMQAGMB-LCXUMUOTSA-N 399.575 5.298 30 1 GKEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 104070676 KLRCSSZAKNGVCJ-VZFXBBDVSA-N 383.488 5.180 30 1 GKEF C[C@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 169336285 NRZOLJOHWDCBKY-XKGHGYOYSA-N 389.326 6.016 30 1 GKEF CCCCCCCCCCCCCCCC(C)(C)Oc1ccc(C(=O)O)cc1 169344852 ADAICSAENACUDB-UHFFFAOYSA-N 390.608 8.024 30 1 GKEF CSc1ccc(/C(=N\OCCN2CCCC2)c2cccc3ccccc23)cc1 299837002 OAJKGJUTUBBHLS-OCOZRVBESA-N 390.552 5.427 30 1 GKEF N#Cc1cc(Cl)c2[nH]c([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2c1 587150599 MIYVEYHQFMDQIL-HXUWFJFHSA-N 395.796 5.535 30 1 GKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587189950 GTMBZIXVZWZEOC-SECBINFHSA-N 399.294 5.612 30 1 GKEF Cc1ccc(C)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587935035 LZJGTILUPHEQIZ-UHFFFAOYSA-N 388.490 5.144 30 1 GKEF Clc1ccc(C(/C=C/c2ccccc2)=N\Nc2nncc3ccccc23)cc1 1772642313 IFAAYTNDJIPJBZ-ANPOLSPOSA-N 384.870 5.813 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(=O)C=Cc1ccc(O)cc1O 2356556865 RELRHSKZDYDZFS-XZDHIHRUSA-N 384.516 5.453 30 1 GKEF CCCCc1c2c(nc3c1CC/C(=C\c1ccc([N+](=O)[O-])cc1)C3=O)CCCC2 5839656 SAMIHZDNFZDXBU-BMRADRMJSA-N 390.483 5.424 30 1 GKEF C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1cc(Cl)c(Cl)cc1Cl 64274791 YSKZEKNNTQPJRU-UHFFFAOYSA-N 392.669 5.707 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2C)c(C)c1 72102993 BXCGKYVPQGTBIS-UHFFFAOYSA-N 375.472 5.033 30 1 GKEF CC(C)=CCC1(CC=C(C)C)C(O)=CC(=O)c2c1cc1cc(C)cc(O)c1c2O 100658934 YMNIXNKCFMKXSJ-UHFFFAOYSA-N 392.495 6.148 30 1 GKEF COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2 100890147 OZUHPVAODZNQKI-XGAFWQRZSA-N 385.511 5.133 30 1 GKEF CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Cl)cc1Cl 101228931 BONCSXHFZLDVKY-FOKLQQMPSA-N 399.753 5.546 30 1 GKEF N#Cc1ccc(-c2cnc3ccc(N4CCCC[C@H]4c4cccc(F)c4)nn23)cc1 116154279 WJSPZKYFHWWSDK-NRFANRHFSA-N 397.457 5.139 30 1 GKEF CC(=O)O[C@H]1/C(C(C)C)=C/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O 169293346 CLNOLKVURQCKGV-VXDPYIAGSA-N 388.548 5.330 30 1 GKEF CCCCCCCCCCCCCCCC(=O)/C(C=O)=N\C(=O)OC(C)(C)C 169721102 KVMQGNZIFBMHOB-GFMRDNFCSA-N 395.584 6.612 30 1 GKEF CCCCCCCCC#Cc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 253994605 UOTXEFNGXOLCAH-MCZWQBSQSA-N 382.656 7.301 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccccc2C(=O)O)cc1 587905614 BOVGMPNNZMAQEE-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1NC(=O)OC(C)(C)C 587915251 MUSHOBRVAXTBSY-UHFFFAOYSA-N 389.854 5.543 30 1 GKEF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC#N)[C@@H]3[C@H](O)C[C@@H]2C1 1857558674 WYUMKMSGFIWCAM-SHUSUIPQSA-N 387.608 5.571 30 1 GKEF CCCCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1 43888569 DYBXAIBBLBDXRC-UHFFFAOYSA-N 376.569 7.263 30 1 GKEF O=C1C(O)=C([C@H](Sc2ccc(O)cc2)c2ccccc2)C(=O)c2ccccc21 95594687 LWIFDVWYHOBFOI-HSZRJFAPSA-N 388.444 5.117 30 1 GKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(CC/C(C)=C/COC(C)=O)OC(C)=O 238762056 CAIRVHBKMWUDFY-MTJRIPAESA-N 390.564 5.761 30 1 GKEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC 587522783 HRBGYPUYUFMCEU-OAQYLSRUSA-N 378.468 5.018 30 1 GKEF C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587623144 ZKNZBZMUGPNBOO-VIFPVBQESA-N 383.224 5.240 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc3ccccc23)N1 587728201 ADIHPLPFALHIPS-LRTDBIEQSA-N 395.275 5.043 30 1 GKEF Cc1ccc(C(=O)/C=C\c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 587964745 BXECYNLJFSZFKS-SEYXRHQNSA-N 395.487 6.044 30 1 GKEF Cn1cccc1CN1CCc2sccc2[C@@]1(CCCCC#N)c1ccccc1 962376299 VQKWVXUFEJSOJW-XMMPIXPASA-N 389.568 5.472 30 1 GKEF N#Cc1cccc([C@@]2(C3CC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963203045 JPJNIJZZUPDKGE-SVBPBHIXSA-N 389.502 5.335 30 1 GKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)cc2nc3n(c12)CCC3 1857553150 KOUHUMMLQLSGHF-CMEURUHUSA-N 378.560 6.029 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@H](C)CO 66112410 NEYMINPKPRBVQZ-AGXIJRPPSA-N 395.672 7.081 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)OCc1ccc(C=O)o1 238781709 WJNKVQHCFVZPIG-UHFFFAOYSA-N 392.580 7.397 30 1 GKEF C=C(CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 255212159 GKASLTRZJRYZOB-CSRBORMFSA-N 398.675 7.699 30 1 GKEF C=CCc1cccc2nc(-c3cc(I)ccc3Cl)[nH]c12 587183013 QGWQHVYJYOUKFQ-UHFFFAOYSA-N 394.643 5.216 30 1 GKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N=[N+]=[N-])c2)N1 587748173 VOIJHSPZDSQBDV-BTDLBPIBSA-N 375.245 5.328 30 1 GKEF COc1ccc(Cl)cc1C#Cc1nc(Cl)ccc1NC(=O)OC(C)(C)C 587910475 CODAFNDCICPGJV-UHFFFAOYSA-N 393.270 5.144 30 1 GKEF COc1ccccc1/C=C/C(=O)c1c(C)nc2ccccc2c1-c1ccccc1 1911584718 LGORZJVADCTVKR-WUKNDPDISA-N 379.459 6.115 30 1 GKEF C=C1CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@@H]2[C@@H]1CCC1=CCC[C@]3(C)[C@@H]1[C@@H]23 2356478198 VQEQYVIBFQYGFX-KHHNTPEFSA-N 382.588 6.487 30 1 GKEF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356619638 NMNGXZAVNGFGJR-UXIWKSIVSA-N 382.632 7.229 30 1 GKEF C(#Cc1ccccc1)CN1CCC(COC(c2ccccc2)c2ccccc2)CC1 25996124 SKNKVBFJWGCXGI-UHFFFAOYSA-N 395.546 5.556 30 1 GKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)c1c(C)cccc1C 36349711 UYMIZXGMSXXHOO-QXMHVHEDSA-N 399.663 8.071 30 1 GKEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)CC[C@@H]23)O1 85593306 KBVUMTBTOOWMSA-AJWYTJNBSA-N 384.560 5.151 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F 103543488 AIIYMROTPLJIIF-PJCCXHTNSA-N 379.378 5.077 30 1 GKEF CCC(CC)c1nc2c(N3CCC[C@@H](C#N)C3)ncc(-c3cccc(F)c3)c2[nH]1 169313003 JQIHOOPJZBOFHD-HNNXBMFYSA-N 391.494 5.408 30 1 GKEF Cc1cccc(Cn2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc32)c1 169344583 RQVYYZYZNCIRNR-RMORIDSASA-N 397.430 5.025 30 1 GKEF N#Cc1cc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cc1C(F)(F)F 587049137 LJFOTRXRQWQIQQ-UWVGGRQHSA-N 396.199 6.031 30 1 GKEF N#Cc1cc(F)ccc1-c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1 587157138 HAUYQTXUWOZTLV-UHFFFAOYSA-N 384.130 5.022 30 1 GKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C(C)(C)C)cc1)CC2=O 587470346 SLXIDNSBXGENQC-XMMPIXPASA-N 377.484 5.417 30 1 GKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587510810 WZHYKNIHLIJMNH-UHFFFAOYSA-N 389.470 5.444 30 1 GKEF C[C@@]1(c2cnc3cccnc3c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191694 HHAZVFQLLQAQQG-IZZNHLLZSA-N 390.490 5.016 30 1 GKEF CCCCCCCC=CCCCCCCCCCCCCCCCCC(=O)O 2356306477 CQRBYMVSSMZBEU-UHFFFAOYSA-N 394.684 9.229 30 1 GKEF CC(C)C#CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356481246 JMVXLAWGZXLISM-OFCXPOQJSA-N 384.648 6.692 30 1 GKEF CCCCCCCCCCCc1ccc(C=c2[nH]c(=C3C=CC=N3)cc2OC)[nH]1 2356695483 ISFCPXILUVJVOC-UHFFFAOYSA-N 393.575 5.002 30 1 GKEF O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(Cl)cc2)C1 36388362 ICCDULDTISJHIN-MRXNPFEDSA-N 388.919 7.238 30 3 GKEF CC(C)SC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 28948303 KNJCNDNCRRNEHZ-JZJYNLBNSA-N 380.648 6.299 30 1 GKEF CCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 36748773 NLUMLXMYTSTSKI-KBKYJPHKSA-N 395.587 6.515 30 1 GKEF O=CN1[C@H](c2ccccc2)C/C(=N\O)[C@H](Cc2ccccc2)[C@H]1c1ccccc1 40776475 CGRPEQXTGWKEMS-OQJWMIGKSA-N 384.479 5.020 30 1 GKEF CCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1 95594837 YAMGTVQRDSTCCM-UHFFFAOYSA-N 395.696 6.557 30 1 GKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(CC)cc1 103993730 QCZZZQSWGQZTDN-OAQYLSRUSA-N 379.500 5.423 30 1 GKEF CC[C@@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 104048039 OCISQMWGAJGMFY-VYCGDZIMSA-N 385.529 5.558 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)/C2=C/c1ccccn1 135609311 STRVNISFNJYBIO-BVPNSQGQSA-N 375.512 5.176 30 1 GKEF CCn1ccc2cccc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)c21 169311493 HYDQDRXKALRRRZ-PKNBQFBNSA-N 387.479 5.750 30 1 GKEF N#Cc1cc2[nH]c(-c3ccc(-c4nccs4)s3)nc2cc1C(F)(F)F 587023079 DIAFEFPQJJLMJW-UHFFFAOYSA-N 376.388 5.305 30 1 GKEF CCCCCCCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587398149 CMLCUOMCXNALRB-QHCPKHFHSA-N 381.516 6.023 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cc(OCC2CC2)c([N+](=O)[O-])cc1Cl 587900953 SMVWVTVYDFINHN-UHFFFAOYSA-N 392.238 5.099 30 1 GKEF N#Cc1cc(Br)c2[nH]c(Cc3cccc(-c4ccccc4)c3)nc2c1 587961588 LWSZYMRHKXWLSF-UHFFFAOYSA-N 388.268 5.455 30 1 GKEF CCCCCCC[C@]1(CC(C)C)c2ccsc2CCN1Cc1cccn1C 962373379 LKWLNYVXAWELGA-DEOSSOPVSA-N 386.649 6.747 30 1 GKEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C#N)cc3)cc1OC2(C)C 40893882 JGPAPPSJELZZOC-NHCUHLMSSA-N 387.523 6.201 30 1 GKEF Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCC3)o2)ccc2[nH]ccc12 45245503 FDIBZBJWWAQEFA-UHFFFAOYSA-N 397.482 5.342 30 1 GKEF O=C(Nc1ccccc1F)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574865 JLWARZUMUCTYIQ-UHFFFAOYSA-N 379.275 5.118 30 1 GKEF biogenic CCOc1ccc(Oc2cc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)ccn2)cc1 72183587 BIKDDVBXUKSALQ-SJLPKXTDSA-N 397.519 5.213 30 1 GKEF C[C@@H]1CCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1 84728460 WCVCZHGQQRFJHU-BPLQLKKBSA-N 397.285 5.003 30 1 GKEF CCCCCCCCCCCCCCCC(=O)Oc1ccc(C=O)cc1OC 114791535 BSSJNTUYJIJBEJ-UHFFFAOYSA-N 390.564 6.894 30 1 GKEF CCCCCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 254088394 LRKBTRNJFNIXMH-HCAOAXFJSA-N 382.588 6.450 30 1 GKEF CCCCCCCCCCCCn1c(Cc2cccc(Cl)c2)n[nH]c1=S 299832371 VGBPZRZZZWWERR-UHFFFAOYSA-N 394.028 7.106 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C)NC(=O)OC(C)(C)C 587902931 SKLIVNRVEYAOKR-HNNXBMFYSA-N 385.891 5.334 30 1 GKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4CC5(CCCC5)C[C@]4(C)N3)=CC(C)=C2C1 2356403353 GUXYBAYFQXLQPS-YHHIRZLWSA-N 393.659 7.497 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356469218 DWKBAFICBMRIQB-TZRRMPRUSA-N 394.640 7.117 30 1 GKEF C=C1CC[C@@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1cc(=O)oc2cccc(C)c12 2356476532 FVSURVHZCJNSAJ-DENIHFKCSA-N 396.527 5.560 30 1 GKEF CC1(C)Oc2cc(O)c(C(=O)C=Cc3ccccc3)c3c2[C@@H]2C[C@@](C)(CC[C@H]21)O3 2356661296 WNLBTQUQQKWXAK-RYUVBPIJSA-N 390.479 5.494 30 1 GKEF CC(=O)/C(=C/c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990378 CFMWAKFZOGBLBO-UYRXBGFRSA-N 391.426 5.281 30 1 GKEF N#CC[C@@]1(c2sccc2-n2cccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533088 UEFLNXBQQICGBW-QHCPKHFHSA-N 388.492 5.192 30 1 GKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587641637 NXUUGTPUUOHUEO-SSDOTTSWSA-N 387.270 6.081 30 1 GKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C/c2ccc(N=[N+]=[N-])cc2)N1 587742854 BKOXWBRJQHYGBJ-SVYRJTOJSA-N 387.256 5.819 30 1 GKEF CCCCCCCC(=O)n1nc(-c2cc(Cl)ccc2Cl)cc1OCC 587858825 NIEFMLDLVGERLC-UHFFFAOYSA-N 383.319 6.256 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2[nH]c3ccccc3c2C=O)c1 587904994 GCNRUXZROGJBDZ-UHFFFAOYSA-N 385.850 5.709 30 1 GKEF CCOC(=O)c1nc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cs1 587921261 YYIKSGNXMYLZCZ-UHFFFAOYSA-N 397.883 5.049 30 1 GKEF CSc1ccc2c(c1)[C@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209778 XMZVGKQXILCBKV-FTJBHMTQSA-N 396.559 5.721 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356469215 DWKBAFICBMRIQB-HJOGWXRNSA-N 394.640 7.117 30 1 GKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O 2356486270 LTDDELFZQAJPOQ-FJYVEFJDSA-N 396.615 6.408 30 1 GKEF C=C1CCC=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C(C)C)=C[C@H]2C(C)=CC[C@H]12 2356806527 VUNYMSGIHBIZHU-AYVPJYCDSA-N 386.532 5.311 30 1 GKEF N#CC[C@@H]1c2ccc(Cl)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc12 28959378 CQLVRVGGQWQYDB-TZIWHRDSSA-N 390.874 5.022 30 1 GKEF O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@H]2CCCC[C@@H]2C1 72185737 SZJGHAFXHPQSSB-VKWPGRLQSA-N 385.895 5.175 30 1 GKEF C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(C(F)(F)F)c4)cn23)cc1 82082498 CZFXYLCTTSBMIF-UHFFFAOYSA-N 396.372 5.690 30 1 GKEF C=CCc1cc(C)ccc1/C=C\C=C\C(C)=C/Cc1oc(=O)c(C)c(O)c1C 83924269 AJMZNTNWNUXQMW-GJXUOZHMSA-N 376.496 5.758 30 1 GKEF in-vitro C#C[C@@H](/C=C/CCCCCCCCCC/C=C/[C@H](C#C)OC(C)=O)OC(C)=O 96914853 VEKIJJQSZPGNBV-NXQTXSFHSA-N 386.532 5.130 30 1 GKEF O=C1C[C@@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl 103525314 WOBNNXBIQRYYDO-JTQLQIEISA-N 399.726 6.655 30 1 GKEF in-vitro CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C)CC2 207272607 VIELNKYORSRRCJ-UHFFFAOYSA-N 388.599 6.965 30 1 GKEF CCCCCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccc(O)cc1 587560184 CYJUQUNAJQWLJN-UHFFFAOYSA-N 395.503 5.492 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)c2ccccc2Cl)c1 587901945 BEFOIQWABCSQOA-UHFFFAOYSA-N 396.273 5.215 30 1 GKEF COc1ccc(Cl)cc1C#CCc1c(F)cc(C(=O)OC(C)(C)C)cc1F 587914440 AOBNJLZIRQVMQS-UHFFFAOYSA-N 392.829 5.176 30 1 GKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12NCCc1cc(C)c(F)cc12 962296253 FVQYJWRYBGGDDY-ZCYQVOJMSA-N 394.534 5.513 30 1 GKEF C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 2356404973 CMGONSOWZSKMAU-SMSBTCCDSA-N 378.512 5.354 30 1 GKEF C=C[C@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](C)[C@H]12 2356516524 AJCUWDKHNSBHGJ-HDQNJVKVSA-N 398.675 7.267 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC 86040196 XKTPDMRYBCKQGZ-UHFFFAOYSA-N 380.657 8.357 30 1 GKEF endogenous,in-man CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccsc1 103931890 FCIQKPGTKOZYLA-YNXNDPGNSA-N 393.508 5.513 30 1 GKEF CCCCCCCCCCCCCCCCC(=O)O[C@H](CC)[C@@H](C)CCC 169622409 OBBJXIPPRKTDNK-BJKOFHAPSA-N 382.673 8.616 30 1 GKEF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cccc(C#N)c2[nH]1 586983319 YUHDKBKJVUOWCT-INIZCTEOSA-N 382.305 5.569 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)(F)F)cc(O)c2c1 587914602 KMRSLXQWZRKCLD-UHFFFAOYSA-N 377.749 5.021 30 1 GKEF COc1cc2c(cc1OC)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)N(C)[C@@H](C)C2 962642587 WASQGRKNNPIQJO-QLXKLKPCSA-N 398.506 5.208 30 1 GKEF CN1CCc2c(Br)cccc2[C@H]1c1cccc(C#C[Si](C)(C)C)c1 963290512 XRBHBEFDOYVCAX-OAQYLSRUSA-N 398.420 5.255 30 1 GKEF Clc1ccc2c(NCCCCN=C3C4CC5CC(C4)CC3C5)ccnc2c1 1857757500 SUJMWUYOFGZURX-UHFFFAOYSA-N 381.951 5.977 30 1 GKEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccccc3)[C@@H]2C1 2356521628 GQQQTJSOCOYYJX-KJWPAHLWSA-N 394.511 5.115 30 1 GKEF CC(C)[C@@H](O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356542327 XZBWZYZNSSLIRV-DIZUDAEASA-N 398.631 6.344 30 1 GKEF CCCCCCCCCCC=CCC=CCCCCCC1=C[C@](C)(O)OC1=O 2356682889 ZLOQPIXRPCAYRA-RUZDIDTESA-N 390.608 7.162 30 1 GKEF Cc1cc(-c2ccc(C#N)cc2)cn2c(CSCCc3ccccc3)cnc12 28877442 MKPDWGSEAPLVOQ-UHFFFAOYSA-N 383.520 5.657 30 1 GKEF CC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 42989919 AEGBPFWONFOCDE-IBGZPJMESA-N 388.342 5.354 30 1 GKEF CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1 71318905 WAFODAVLOMGAPN-OGLMXYFKSA-N 397.469 6.227 30 1 GKEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1 71340337 IUINAKSQPMKJJM-INIZCTEOSA-N 398.380 6.233 30 1 GKEF N#Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccncc2c1O 73313468 BXLPQFBBUFOISP-UHFFFAOYSA-N 391.352 5.560 30 1 GKEF CCCCCCCCCCCCCCCCO[P@](=O)(O)CCCN=[N+]=[N-] 98208013 HEAPPSCQSYJNSZ-UHFFFAOYSA-N 389.521 7.370 30 1 GKEF in-vitro CC1=C([C@H](CCCCCC(=O)O)c2ccccc2)C(=O)c2ccccc2C1=O 100819525 PLTMHZQVZGCFGL-GOSISDBHSA-N 376.452 5.201 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 103915266 PSCXVCWOJNTDLL-ZHJBUGMCSA-N 399.537 5.575 30 1 GKEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3ccc(C#N)c(O)c3)c1)CC2=O 587469282 MTHMNBOOYLVONQ-XMMPIXPASA-N 399.446 5.295 30 1 GKEF CCCCCCCN(c1ccccc1)[C@@H]1C[C@@H]2CCN3C(=O)CCC[C@H](C1)[C@H]23 72137540 LJOQSTTUIOFKNY-YQHSJXJLSA-N 382.592 5.643 30 3 GKEF C=C1CCC2=C(C)[C@H](C)CC[C@]2(C)[C@H]1Cc1cc(O)c(CC(=O)OC)cc1O 6488419 SIFBYOROOILJHS-AQDXNVIQSA-N 384.516 5.075 30 1 GKEF biogenic C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)C/C1=C\OC(C)=O 15164946 PXOFARYWBBMFBJ-VJPHFZAOSA-N 376.537 5.384 30 1 GKEF Cc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72103144 VTQOMLGNCLYDLZ-UHFFFAOYSA-N 383.451 5.261 30 1 GKEF CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC 95583965 MKNFIHDGVAQBEH-UHFFFAOYSA-N 396.641 5.435 30 1 GKEF CCC1=C(O)c2c(oc(-c3ccc4ccccc4c3)cc2=O)C(CC)(CC)C1=O 102809877 QNXBXKVCNRNFLT-UHFFFAOYSA-N 388.463 5.780 30 1 GKEF CCCCCCCC/C=C\c1c(C)nc(C)c(/C=C/CCCCCCCC)c1C 212447624 WSTOGLHLXXYAKJ-KEEJTVGESA-N 397.691 9.534 30 1 GKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 257377465 ALAYAXMTAIVXMW-FCUBHYADSA-N 398.675 7.555 30 1 GKEF endogenous,in-man CC(=O)N(C)c1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299862780 NZCHSUWJQRCSET-ITYMFSOSSA-N 384.523 5.331 30 1 GKEF Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333383 GFQVIKZWRQSFLL-VWNXMTODSA-N 387.410 5.008 30 1 GKEF N#Cc1ccccc1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505365 LYCHHZBYIJPPEJ-SANMLTNESA-N 379.459 5.346 30 1 GKEF CCCn1c(C)cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587512411 NQXSRZCVFCHZJW-XMMPIXPASA-N 376.500 5.168 30 1 GKEF Clc1ccc(Nc2ncccc2/N=C/c2nc3ccc(Cl)cc3s2)cc1 1772634726 UBARSOSUSWIJQZ-FOKLQQMPSA-N 399.306 6.492 30 1 GKEF CC1=C[C@@H]2C[C@](C)(CCCc3ccoc3)OC3=C(C)C(=O)C[C@@]32[C@@H]2[C@@H](C)CC[C@@H]12 2356799537 UNZUCOIUZQWVFV-HQEAIKTRSA-N 394.555 6.253 30 1 GKEF Cc1ccc(/N=C2/C(Nc3ccc(C)c(C)c3)=CC(=O)c3ncccc32)cc1C 27655825 WYECSGAIAUUEPS-ZZIIXHQDSA-N 381.479 5.628 30 1 GKEF CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 34799948 DHMXNHZHPMSCDI-KSDPHVGKSA-N 396.568 5.244 30 1 GKEF CCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1 49808587 FMBYKWUBQPKRCL-UHFFFAOYSA-N 377.632 7.781 30 1 GKEF CCCCCCCCn1cc(CCC(N)=O)c2cc(-c3cccc(C)c3)ccc21 64528155 MPUVKNPIIVKSPU-UHFFFAOYSA-N 390.571 6.395 30 1 GKEF Cc1ccc([C@@H]2C[C@@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172213 USEKRKPHDCIWDN-VXKWHMMOSA-N 380.443 5.417 30 1 GKEF C=C1[C@H](O)C[C@@H]2[C@](C)(CCC[C@]2(C)CCC=C(C)C)[C@H]1CC/C(C)=C/C(=O)O 136869056 OGZHFNOXLOPUNW-TXDDCLMDSA-N 388.592 6.294 30 1 GKEF N#Cc1ccc2c(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)coc2c1 587277611 AHZYXURTUDZNCT-UHFFFAOYSA-N 383.247 5.573 30 1 GKEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC=C)c1 587522131 GAKLXHHSHMVOSK-DEOSSOPVSA-N 390.479 5.402 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(F)c1O 587915824 WPXVKZCBPKKEKH-UHFFFAOYSA-N 382.818 5.172 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)c2ccc(F)c(F)c2)c1 587916003 AACQICKRAKAPCE-UHFFFAOYSA-N 382.793 5.258 30 1 GKEF CCCCCCCCCCCCCCC=COC[C@H](O)COP(=O)(O)O 2356316179 LBGSRVIXIVDRQM-IBGZPJMESA-N 394.489 5.078 30 1 GKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CCC=C(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356403009 XIDYYUJBKKSTQB-MPRJITHHSA-N 396.659 7.619 30 1 GKEF CCCCCCCCCCCCC=CC=C[C@@H](CCCCCCC)ON=NO 2356558778 LNXBTYWYAGLQKE-XMMPIXPASA-N 394.644 8.912 30 1 GKEF C=C(CCC=C1CC[C@@H]2C3=CC[C@@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)C(C)C 2356645854 GVNHJLFYRNHHBJ-HQDBLNOUSA-N 396.615 6.218 30 1 GKEF N#Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3)sc2c1 28473285 DRSFGRWTHZOMIB-UHFFFAOYSA-N 391.677 5.441 30 1 GKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12 103916612 SZSFHQLWFFJARE-OMSIWZRRSA-N 389.495 5.847 30 1 GKEF CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC 238776985 DAHSVKLBJOEDAN-CNPBBGJZSA-N 390.740 10.721 30 1 GKEF N#Cc1cc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2cc1C(F)(F)F 587145996 ZHSCQTQRFVDEHU-UHFFFAOYSA-N 395.359 5.850 30 1 GKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 1772597060 CUOMHCIEOJDYRM-FHDNNQBQSA-N 383.620 6.009 30 1 GKEF CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)CO 2356285295 YRAZXZXQMMJRRV-UHFFFAOYSA-N 384.601 5.701 30 1 GKEF CCCCCCCCCCCCCCC=CCCCCCCCC(=O)OC 2356490365 FRRCQXWINCQLDA-UHFFFAOYSA-N 380.657 8.538 30 1 GKEF C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356542810 AHQSISRIGWKDQV-XUBINDJISA-N 398.631 6.488 30 1 GKEF C=C1C=C2[C@]3(CC[C@H](CCCO)C3)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356689834 AQAUUHBWXZLLDB-FSZZUQFBSA-N 382.632 6.920 30 1 GKEF COc1ccc(/C=C/C(=O)c2ccc(/C=C/c3ccc(O)c(OC)c3)cc2)cc1 82156261 VKDPWLZJNHCFOC-BJIYECEJSA-N 386.447 5.476 30 1 GKEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2OC(C)C)/C1=C(\O)OC(C)C 103993902 ZIRFPNBAMRCOBV-DVSFFSCISA-N 383.488 5.234 30 1 GKEF CCCCCCCCCCNc1cncc(Oc2ccc(-n3cncn3)cc2)n1 104932031 GHAFOAUKPLZLAP-UHFFFAOYSA-N 394.523 5.402 30 1 GKEF CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)/C=C/COC(C)=O 238745550 QTQQGGDBKJASCG-NEYNQECGSA-N 390.608 7.269 30 1 GKEF C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)C=CC(=O)C4(C)C)N(C)C 238747379 GEJQKLSEXMLKTQ-CTXALBCWSA-N 381.604 5.807 30 1 GKEF N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1C#N 587095014 MMBGFHYGYDGAJX-UHFFFAOYSA-N 380.251 5.011 30 1 GKEF C=CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587477789 GZYFWFPZHFBWDR-OAQYLSRUSA-N 382.456 5.015 30 1 GKEF Cc1c(-c2cccc(Cl)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626146 PXIGDXLMXOTGFB-UHFFFAOYSA-N 395.705 6.973 30 1 GKEF CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(C#N)c1 1857570479 QJHZGUBWJNMCGY-UHFFFAOYSA-N 387.266 6.222 30 1 GKEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 2356400773 JQXIJBRABLACIG-FQEVSTJZSA-N 394.467 5.423 30 1 GKEF CC(C)(C)c1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O 5950607 MVZNBDLQQVCBSV-VQHVLOKHSA-N 380.484 5.612 30 1 GKEF C/C(O)=N\c1ccc(-c2ccnc3[nH]nc(-c4cccc(C(F)(F)F)c4)c23)cc1 82079117 XMCHFBVLUXINBI-UHFFFAOYSA-N 396.372 5.919 30 1 GKEF CCCc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)cc1 102009161 JJASYBQWVFUSSM-UHFFFAOYSA-N 380.484 5.579 30 1 GKEF C=C(CC/C=C1\CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]34CC[C@H](O)C[C@@H]3CC[C@@]21OC4)C(C)C 153547942 FTLICNMHWMKCKU-VNUJQWEPSA-N 398.631 6.442 30 1 GKEF O=C(Nc1ccccc1)Nc1ccc(N=C2C(=O)Nc3ccc(Cl)cc32)cc1 473108750 OKLQCYFQMONOPW-UHFFFAOYSA-N 390.830 5.057 30 1 GKEF C#Cc1cccc(-c2nc3cc(OCCCCC)c(Br)cc3[nH]2)c1 586881023 SOKPLBNZMJSLBX-UHFFFAOYSA-N 383.289 5.543 30 1 GKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc2[nH]cc(C=O)c2c1 963191366 OJFOKMPMIHQKAE-FTJBHMTQSA-N 391.474 5.193 30 1 GKEF C=C(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356307014 MEXFWGHHQDAONC-PERCSONFSA-N 384.648 7.165 30 1 GKEF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356796859 NOONDVRROUAQGE-IXWRYTCVSA-N 396.615 6.264 30 1 GKEF CCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2c(C)cc(C)cc21 2356875805 PWQXJNCRUCNHCH-UHFFFAOYSA-N 381.584 6.202 30 1 GKEF CCCCCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(=O)O)cc1 103244744 QARZKSROVSJSRE-UHFFFAOYSA-N 398.543 6.264 30 1 GKEF C/C=C1/C(=O)C[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](N(C)C)CC[C@]45C[C@]35CC[C@]12C 255215376 HHRXHLXZXPRKOE-FCTAHWCQSA-N 383.620 5.865 30 1 GKEF C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCC 587525646 QPVFVBYMGLJRJA-QFIPXVFZSA-N 392.495 5.408 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccccc1COc1ccccc1C(=O)O 587901773 RWENLTHYUCXABE-UHFFFAOYSA-N 392.838 5.026 30 1 GKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1 1857631836 SUQCNZSNLGXHRK-NZXNHFJFSA-N 375.472 5.030 30 1 GKEF CCC(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)C=C(C)C(=O)[C@H](C)C[C@H](C)CC 2356632766 SAGGQHAINZRITL-MNDCFMPDSA-N 388.592 6.287 30 1 GKEF COc1ccc(OC)c2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc12 26716434 RKMDESNWRDHGIX-UHFFFAOYSA-N 397.434 5.660 30 1 GKEF CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NCC 38152002 VVTTUEFKGWMXBQ-VWLOTQADSA-N 375.641 7.273 30 1 GKEF C=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)NC3 43121653 PIXYRICHTCBORY-UHFFFAOYSA-N 391.474 5.518 30 1 GKEF CCCCCCCCc1[nH]c(C)c(Br)c(=O)c1Br 48307243 GXMOHIWBVBYKPZ-UHFFFAOYSA-N 379.136 5.111 30 1 GKEF CCCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](C)CC(=O)O1 85733697 NTSKDGJWBFXCKZ-RPBOFIJWSA-N 394.684 8.760 30 1 GKEF biogenic CCCCCCC[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2cc(O)ccc2O[C@H]31 85866934 HMYFEOLEQRJCEM-WSCWJOSJSA-N 380.484 5.666 30 1 GKEF biogenic CCCCCCCCCCCCCCC(=O)CCc1ccc(O)c(OC)c1 85884480 ONWWEFCKYFMYPL-UHFFFAOYSA-N 376.581 6.994 30 1 GKEF biogenic CCCCCCCCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)C 96906285 NDYZIEWXZICYJK-UHFFFAOYSA-N 383.685 6.413 30 1 GKEF Cc1cc2c(cc1OCc1ccccc1)c(C#N)cn2-c1ccc(C(=O)O)cc1 202402315 CTDXSKCSXYDTSO-UHFFFAOYSA-N 382.419 5.088 30 1 GKEF C=CCc1cccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc12 587111283 CNMUAKRTDRDEER-UHFFFAOYSA-N 394.396 6.770 30 1 GKEF N#Cc1c(-c2c[nH]c3ccc(Br)cc23)[nH]c2cc(Cl)c(F)cc12 587628347 LJPCXFPNKWSWCA-UHFFFAOYSA-N 388.627 5.743 30 1 GKEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2ncccc2C=O)cc1 587919816 YDHRIVUZLNEOAO-UHFFFAOYSA-N 379.868 5.107 30 1 GKEF CCC(=O)Nc1cccc(/N=C/c2ccc(OC(=O)/C=C\c3ccccc3)cc2)c1 31905884 RWRXELIVFRELIN-NROIYBAHSA-N 398.462 5.405 30 1 GKEF C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1csc(-c2ccccc2)n1 33365475 VUCXDZFBUQPCSE-BUVRLJJBSA-N 390.537 6.078 30 1 GKEF F[C@H]1[C@H](F)c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F 36080433 DMCBSDDMVAXWBM-KCJUWKMLSA-N 393.089 5.652 30 1 GKEF CCCCCCC[P@](=O)(OCC)OCc1cccc(Oc2ccccc2)c1 43649199 ATSPJWSPZOZBIJ-MHZLTWQESA-N 390.460 7.196 30 1 GKEF CCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1 43676907 HJGYCVSNMOFJDP-UHFFFAOYSA-N 375.597 7.366 30 1 GKEF CCCCCC/C=C\CCCCCCCCCC(=O)c1coc2ccccc12 587280717 UQEPOBQOZSUULJ-FPLPWBNLSA-N 382.588 8.653 30 1 GKEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2 587911020 FCXGRJSBMVIOND-UHFFFAOYSA-N 397.902 5.042 30 1 GKEF CCCCCCCCn1cc(CN2C[C@@H]3[C@H](C2)C3(F)F)c2ccc(OC)cc21 1857628859 NCVVHXWYIKQDMA-OYRHEFFESA-N 390.518 5.707 30 1 GKEF C=C1C=C2[C@]3(CC[C@@H]4CC=C[C@]5([C@@H]1C5(C)C)[C@]24C)CCC1(CCCC1)[C@@H]3CO 2356359431 KPDJTJLXFILHAA-HMBXKNFDSA-N 378.600 6.450 30 1 GKEF C=C(C(=O)O)[C@@H]1CC[C@H](CCC=C(C)CC[C@@H](O)C(=C)CCC=C(C)C)CO1 2356619616 LSEUQFKKAKSPKI-ZRBLBEILSA-N 390.564 5.593 30 1 GKEF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356687447 QDIMJFMCSOENRG-OLPNPSOUSA-N 398.631 6.344 30 1 GKEF CCCCCCCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc12 49710064 ONYDYHPENXLQNC-UHFFFAOYSA-N 375.944 5.509 30 1 GKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OCC 49872367 CQOIAQSLWKSDAN-UHFFFAOYSA-N 397.600 5.496 30 1 GKEF CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 66078494 DJJGUBUFSOKYKD-UHFFFAOYSA-N 394.559 6.337 30 1 GKEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2CCc3ccccc32)c(C)c1 72103443 FTBVHWLNUXNZOX-NRFANRHFSA-N 387.483 5.212 30 1 GKEF Oc1ccc(Cl)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 72180027 RAFBUORUMPJTBR-LPYMAVHISA-N 381.888 5.605 30 1 GKEF CCC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CCC 73140911 ZHSISUYXUVYOES-NJMAKWBESA-N 399.535 5.326 30 1 GKEF CCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O 100304450 MLHGIEIXYMQFHS-UHFFFAOYSA-N 384.516 6.228 30 1 GKEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 103522854 LHKBDKXLUFKSEL-NHKNDPDJSA-N 394.298 5.755 30 1 GKEF CC1(C)CC(=O)[C@H]2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2ccc(Cl)cc2)C1 137039948 WGBQGALKPRHJNG-VQTJNVASSA-N 389.882 5.491 30 1 GKEF C=C1C[C@@]23CC[C@@H]4C(COC(C)=O)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238755719 LJCYZJMRTBBISC-OOYIDZMOSA-N 388.548 5.062 30 1 GKEF CCCCCCCCOc1cc(Cl)c2c(CCC(=O)O)c(C(=O)O)[nH]c2c1 1857753348 FIXRITJTOORCHT-UHFFFAOYSA-N 395.883 5.276 30 1 GKEF C[C@H](CCC=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356559704 LPMFTVSSVYMEIF-MXAGHPFKSA-N 386.620 6.012 30 1 GKEF CC(=NCCCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C 2356862324 UZGWQRKIFMTBDR-DJDZNOHASA-N 384.564 5.664 30 1 GKEF CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1 40936292 BQOKRGNGLBKKAI-ZMOGYAJESA-N 391.496 5.839 30 1 GKEF CC(C)c1cccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@H]4C3)ccn2)c1 72182327 HZWDEZJYAOXZHZ-FRTKLUBASA-N 393.531 5.645 30 1 GKEF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@H]1C[C@H](O)CC2(C)C)=C\C=C\C=C(/C)CC=O 100196112 FYYDCJDEFSYVOY-AJJGSPEQSA-N 382.544 5.401 30 1 GKEF in-vitro CCN(CCCCC/C=N/c1cc(O)c(C)c(C)c1O)Cc1ccccc1OC 169725939 DBARNRWIJHSBDH-AFUMVMLFSA-N 398.547 5.508 30 1 GKEF CC(C)/C=C\[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238731124 IJIMKPWEMDEYNO-BISVACRKSA-N 398.631 6.344 30 1 GKEF N#Cc1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159922 YSSOLRHPRNGQNC-FQEVSTJZSA-N 377.806 5.395 30 1 GKEF CN(C)c1cccc(Oc2ccc(-c3nc(-c4ccc(C#N)cc4)cs3)cc2)c1 587921609 KIPCLJPXSVOSOB-UHFFFAOYSA-N 397.503 6.207 30 1 GKEF C=C[C@@](C)(/C=C/c1ccc(Nc2cccc(C(F)(F)F)c2)cc1)CCC=C(C)C 653718356 PDXYWCOCBWAJAK-VUNQTZOZSA-N 399.500 8.401 30 1 GKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1ccc(Br)c(C#N)c1 963244309 VWISFTDUTSGEOQ-YCRPNKLZSA-N 383.333 5.241 30 1 GKEF Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C(=N/C1CC1)c1ccc(Cl)cc1 1772603224 IMHLARQGVZLVHW-FCDQGJHFSA-N 386.282 5.193 30 1 GKEF C=C(CCCC(C)=CC=C[C@@]1(C)CCCc2ccoc21)C[C@H]1OC(=O)C(C)=C1O 2356466976 ZHHNVJQWMQXRSX-BWKNWUBXSA-N 396.527 6.250 30 1 GKEF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N=Cc3ccccc3O)CC[C@H]12 2356473591 KCNVLMLASJSATC-YLGFIIPWSA-N 379.588 6.613 30 1 GKEF CCCCCCCCCCCC(=O)NC(=Cc1ccc(OC)cc1)C(=O)O 2356853006 QVOMDXRBSKSHGH-UHFFFAOYSA-N 375.509 5.158 30 1 GKEF