smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(C)[C@@H]1CC[C@H](C)C(=O)C1 967813 AZOCECCLWFDTAP-DTWKUNHWSA-N 152.237 2.568 30 50 AFEA endogenous,in-man CCCCCCC[C@H](C)N 2518332 ALXIFCUEJWCQQL-VIFPVBQESA-N 143.274 2.694 30 50 AFEA in-vitro CCC[C@H](C)Nc1ccc(C#N)nc1 149342890 XWUTXWXXCIQERY-VIFPVBQESA-N 189.262 2.554 30 50 AFEA C=C[C@H](C)CCC 1699386 RITONZMLZWYPHW-ZETCQYMHSA-N 98.189 2.609 30 50 AFEA C[C@H]1CCCc2sc(N)c(C#N)c21 12404803 WATZWLWPXSJZOA-LURJTMIESA-N 192.287 2.642 30 50 AFEA in-vitro CCCCc1cccc(C#N)c1 39192953 KHTOSIUCQBUWHE-UHFFFAOYSA-N 159.232 2.901 30 50 AFEA C/C(=N\O)c1ccccc1Cl 17146598 MBKGQYQOTXYSRQ-UXBLZVDNSA-N 169.611 2.538 30 50 AFEA O=C(/C=C/c1ccccc1)c1ccc[nH]1 25557700 GLNFFMZPELBRRR-CMDGGOBGSA-N 197.237 2.911 30 50 AFEA N#Cc1ccc(C23CC(C2)C3)cc1 238583631 RWCHTKQYPQXLLL-UHFFFAOYSA-N 169.227 2.610 30 50 AFEA C=C1[C@H]2C=C[C@H]3C(=C)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 253591268 PNYMXTCUMGDHQQ-JRWYBBHVSA-N 182.266 2.963 30 50 AFEA C=C/C=C1\C=CC[C@H](CC=C)N1 334163410 QYPNLDWBGJMBGD-RUYJGKKWSA-N 161.248 2.551 30 50 AFEA C=CC1CCCCC1 1699402 LDLDYFCCDKENPD-UHFFFAOYSA-N 110.200 2.753 30 50 AFEA in-vitro C=CCSc1ccccc1N 3888783 HDIIJUUMINQFTP-UHFFFAOYSA-N 165.261 2.547 30 50 AFEA in-vitro CC[C@H](C)/N=C/c1ccccc1O 18043879 CNLBASWVRWLFCV-KWINOFQJSA-N 177.247 2.610 30 50 AFEA CC1(C)C[C@H]1B1OC(C)(C)C(C)(C)O1 203688158 PUPVNLBMNHIDFS-MRVPVSSYSA-N 196.099 2.879 30 50 AFEA C=CC[C@@H](C)Sc1nncs1 882053271 URSWRJUBJAVOQA-ZCFIWIBFSA-N 186.305 2.595 30 50 AFEA C=CCc1cccc(F)c1F 147200401 DNUBARBXNUPEHX-UHFFFAOYSA-N 154.159 2.693 30 50 AFEA N#Cc1cc(F)ccc1C(F)(F)F 2560175 SQAZPEKSXOYPDX-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro C=C(C)CP(=O)(OCC)OCC 2548288 QOZGSMHGXZMADD-UHFFFAOYSA-N 192.195 2.829 30 50 AFEA CC(C)(C)c1ccccc1OCC#N 3122412 VYTLSISOMQEFSO-UHFFFAOYSA-N 189.258 2.886 30 50 AFEA C#CCCCC/C=C\C 71787032 FTCIHAWMNBGPPV-XQRVVYSFSA-N 122.211 2.756 30 50 AFEA C[Si](C)(C)/N=C/c1ccccc1 170161501 ATGAAABKKYCMRZ-PKNBQFBNSA-N 177.323 2.940 30 50 AFEA C/C(=N/O)c1ccc(C)c(Cl)c1 1384479828 CDCKLHKMBMYQLU-XFFZJAGNSA-N 183.638 2.847 30 50 AFEA C=C(CC)C[C@@H]1C(=O)CC[C@H]1C 43762264 XYTMWVRTPANMCD-ZJUUUORDSA-N 166.264 2.958 30 50 AFEA CCOC(=O)[C@@](C#N)(CC)[C@H](C)CC 1719740 YARMEVONPLEIRI-MWLCHTKSSA-N 197.278 2.516 30 50 AFEA in-vitro N#CCCC(=O)c1ccc(Cl)cc1 2380592 UJXMMEVNYHPAPU-UHFFFAOYSA-N 193.633 2.826 30 50 AFEA in-vitro C=C1C(=O)[C@H]2CC[C@H]1c1ccccc12 101037178 PDSSEWNZKWZIIL-SKDRFNHKSA-N 184.238 2.787 30 50 AFEA C=C(C)c1cncc(Br)c1 71787927 OOFYCJVNLMTQQS-UHFFFAOYSA-N 198.063 2.877 30 50 AFEA COc1ccc(N=[N+]=[N-])cc1 31302622 PPKDSHDYUBDVKL-UHFFFAOYSA-N 149.153 2.637 30 50 AFEA in-vitro N#CCC[C@@H](C#N)c1ccccc1 39648660 LYTPUNLMBIYGAU-NSHDSACASA-N 170.215 2.598 30 50 AFEA in-vitro CC(C)(C)c1ccc(Cl)nc1C#N 261184968 LCQPJPFKTSGYRO-UHFFFAOYSA-N 194.665 2.904 30 50 AFEA CC1=CC(=O)C[C@H](C)/C1=C/C1CC1 43762269 FCSWSLOZZXSAMN-SZUMLMDFSA-N 176.259 2.878 30 50 AFEA CCN(CCC#N)c1cccc(C)c1 1609486 NPCCPMHHNIOSHL-UHFFFAOYSA-N 188.274 2.735 30 50 AFEA C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230115969 BKQBARZJSFPMTA-MLGHIDQZSA-N 188.270 2.566 30 50 AFEA CCCCCCCCCO 1686993 ZWRUINPWMLAQRD-UHFFFAOYSA-N 144.258 2.729 30 50 AFEA endogenous,in-man N#CC(Cl)(Cl)c1ccccc1 16123615 HDTAUMIOSWQZRW-UHFFFAOYSA-N 186.041 2.841 30 50 AFEA in-vitro C1=C[C@]23CCCC[C@]12C[C@H]1O[C@H]1C3 216370230 GMNZGFNCUBDSHB-BKUVIOGVSA-N 176.259 2.664 30 50 AFEA Cc1cc(Cl)ccc1/N=C/N(C)C 18062316 STUSTWKEFDQFFZ-KPKJPENVSA-N 196.681 2.870 30 50 AFEA in-vitro C=C(Cl)CNc1ccccc1 1684546 BIENNPBMRHEDOY-UHFFFAOYSA-N 167.639 2.851 30 50 AFEA O=CC[C@H]1CCCCC12CC2 1857786369 LWXPXJAWQBBCRJ-SECBINFHSA-N 152.237 2.546 30 50 AFEA Cc1ccc(/C=C/C(=O)C2CC2)cc1 5380160 MQUOARGIVDGAGH-RMKNXTFCSA-N 186.254 2.987 30 50 AFEA N#Cc1cccc(-c2ccco2)c1 2525626 BUZQKXZXWYCNJK-UHFFFAOYSA-N 169.183 2.818 30 50 AFEA in-vitro N#Cc1csc2ccccc12 15042992 WBXHAYDGMCONLX-UHFFFAOYSA-N 159.213 2.773 30 50 AFEA in-vitro Cc1ccc(C#N)cc1Br 12359492 VXUMRYMTYKDWMO-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro N#Cc1ccc(-c2nccs2)cc1 12370251 GQOYRKGGFBHUMJ-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA in-vitro N#C[C@@H]1CCCc2ccccc21 20281177 HMRIXHRQNXHLSL-JTQLQIEISA-N 157.216 2.630 30 50 AFEA in-vitro [N-]=[N+]=Nc1cccc2c1COC2 238538069 BJDZXPYYPYGYTR-UHFFFAOYSA-N 161.164 2.659 30 50 AFEA CCC[C@@]1(c2ccccc2)O[C@H]1C#N 307751568 OKGDMFPQEDSHQA-RYUDHWBXSA-N 187.242 2.604 30 50 AFEA O=C1C=C(Nc2ccccc2)CCC1 153611 IVONJXTZXFTWNA-UHFFFAOYSA-N 187.242 2.735 30 50 AFEA biogenic C=CCN1CSc2ccccc21 404923 NZROKQFADOKGPM-UHFFFAOYSA-N 177.272 2.742 30 50 AFEA CS/C(N)=N/c1cccc(C)c1C 16981559 RXROREOVXQSIAJ-UHFFFAOYSA-N 194.303 2.613 30 50 AFEA C=C[C@@H](CCCCC)OC(C)=O 2038283 DOJDQRFOTHOBEK-JTQLQIEISA-N 170.252 2.684 30 50 AFEA endogenous,in-man CC(C)c1ccccc1OCC#N 11834374 ZUKFBJLBJNYALQ-UHFFFAOYSA-N 175.231 2.712 30 50 AFEA in-vitro C=C[C@@H](C)C[C@H](C)/C=C/C(=O)OCC 44628625 SKVHAMZYLIILOO-QSNNZYTBSA-N 196.290 2.954 30 50 AFEA CCC/C=C/B1OC(C)(C)C(C)(C)O1 169745963 IMIHEZMTQOARIK-CMDGGOBGSA-N 196.099 2.974 30 50 AFEA C=CCc1ccc(C)c(F)c1 63457985 MXWHLXIDAHDMNR-UHFFFAOYSA-N 150.196 2.863 30 50 AFEA C=C[C@@](C)(O)CCC=C(C)C 1529819 CDOSHBSSFJOMGT-SNVBAGLBSA-N 154.253 2.670 30 50 AFEA endogenous,in-man C#CCCC#CCCCC 2579225 IWIDILFDSIIOSB-UHFFFAOYSA-N 134.222 2.593 30 50 AFEA Fc1ccccc1C#CBr 888086769 HBHQHVJJTFDQOM-UHFFFAOYSA-N 199.022 2.530 30 50 AFEA C=CCNc1ccccc1C 1696266 DLQNIEANPCTPPU-UHFFFAOYSA-N 147.221 2.593 30 50 AFEA FC(F)(F)CCCCS 71792176 NZWGQHJSKLTBTE-UHFFFAOYSA-N 158.188 2.649 30 50 AFEA C=C1N(C)c2ccccc2C1(C)C 1693226 ZTUKGBOUHWYFGC-UHFFFAOYSA-N 173.259 2.928 30 50 AFEA O=C1C=CC23CC=CCC12CC=CC3 45028083 HPROYCVOMXLOQI-UHFFFAOYSA-N 186.254 2.798 30 50 AFEA O=CC1CCCCCCC1 5189240 IGGUWVNICWZJQU-UHFFFAOYSA-N 140.226 2.546 30 50 AFEA C=CC[C@H](N)c1c(F)cccc1F 78678227 LDYOVZPXGRWLIE-VIFPVBQESA-N 183.201 2.541 30 50 AFEA CCCn1c(C)nc2cc(C#N)ccc21 86636070 OBPNOXYFLMARBD-UHFFFAOYSA-N 199.257 2.626 30 50 AFEA in-vitro C[C@@H]1CC[C@H](C(C)(C)S)C(=O)C1 409331 RVOKNSFEAOYULQ-SFYZADRCSA-N 186.320 2.700 30 50 AFEA endogenous,in-man CC[C@@H]1S[C@@H](C)C/C(=N\O)[C@H]1C 12416538 YHVCTXUGBPVHTM-RBNUNKNYSA-N 187.308 2.757 30 50 AFEA C=CC[C@@H]1CC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 101143556 BNPBGRVRWILCDZ-STPAWDDFSA-N 188.270 2.590 30 50 AFEA C[C@H]1CC[C@H](C(C)(C)S)C(=O)C1 409330 RVOKNSFEAOYULQ-YUMQZZPRSA-N 186.320 2.700 30 50 AFEA endogenous,in-man C[S+](C)C(C)(C)Cc1ccccc1 4566111 KOEJXIPHSZVHJH-UHFFFAOYSA-N 195.351 2.886 30 50 AFEA C=C1C=C[C@@H]2CC[C@@H]2CC1 71785544 UAZBKRUVFHBFOD-ZJUUUORDSA-N 134.222 2.919 30 50 AFEA N#CCC1C2CC=CCC1C2CC#N 44143722 VCZWZQCTMFDTOF-UHFFFAOYSA-N 186.258 2.642 30 50 AFEA C#CCn1c(CCC)nc2ccccc21 5234764 VNHZZOXDMFAKCD-UHFFFAOYSA-N 198.269 2.622 30 50 AFEA C#Cc1cccc(OC(F)(F)F)c1 16159796 NWBWKSOPVZODSM-UHFFFAOYSA-N 186.132 2.567 30 50 AFEA in-vitro C=CCN[C@H](C)c1ccccc1 2386537 GGNXWCWCESEPFK-SNVBAGLBSA-N 161.248 2.523 30 50 AFEA C=C[C@H](C)CCCC(C)(C)O 2017308 XSNQECSCDATQEL-VIFPVBQESA-N 156.269 2.750 30 50 AFEA in-vitro COc1cccc(N=[N+]=[N-])c1 70451586 HVKZQLYQRLHTTQ-UHFFFAOYSA-N 149.153 2.637 30 50 AFEA in-vitro O=C1C=C[C@H]2C=C[C@H]1c1ccccc12 101036838 DXIYOZAZYMZGGZ-SKDRFNHKSA-N 182.222 2.563 30 50 AFEA CC(C)c1ccc(CC=O)cc1 1850827 FSKGFRBHGXIDSA-UHFFFAOYSA-N 162.232 2.551 30 50 AFEA endogenous,in-man CC(=O)[C@@H](C)CCC#C[Si](C)(C)C 169837785 FLWCZMGFVFXQTI-JTQLQIEISA-N 196.366 2.873 30 50 AFEA C#CCCCCCO[C@@H]1CCCCO1 32229719 WLPJTJJRPMDXJX-LBPRGKRZSA-N 196.290 2.723 30 50 AFEA N#CCc1cccc(C(F)(F)F)c1 164848 JOIYKSLWXLFGGR-UHFFFAOYSA-N 185.148 2.771 30 50 AFEA O=C1C=C[C@]23CC[C@@H](CCC2=C1)C3 101138248 MGSDMUFFIRTTFB-SKDRFNHKSA-N 174.243 2.632 30 50 AFEA CC(C)/N=C/c1cccs1 44122726 PLGVWWBRXOBPFK-RMKNXTFCSA-N 153.250 2.575 30 50 AFEA C=C(CC)CCCC(C)(C)O 2391064 VOATZOQREKBJMT-UHFFFAOYSA-N 156.269 2.894 30 50 AFEA O=C[C@H](c1ccccc1)C1CCC1 43214761 HRGRELLHQVYOLA-GFCCVEGCSA-N 174.243 2.769 30 50 AFEA C=C[C@@H](C)C[C@H](C)/C=C\C(=O)OCC 71786761 SKVHAMZYLIILOO-YTHBOFTNSA-N 196.290 2.954 30 50 AFEA N#Cc1ccc(N2CCCCC2)cc1 243635 ZEPXHFFGXQFUDP-UHFFFAOYSA-N 186.258 2.549 30 50 AFEA in-vitro C[C@H](CC=O)CCc1ccccc1 2534711 DFJMIMVMOIFPQG-NSHDSACASA-N 176.259 2.844 30 50 AFEA CC(C)COc1ccc(C#N)cc1 19434383 QWMUMFXFUCDJJI-UHFFFAOYSA-N 175.231 2.593 30 50 AFEA in-vitro SCc1ccccc1Cl 409159 WWFIIZLHSNBNTC-UHFFFAOYSA-N 158.653 2.770 30 50 AFEA in-vivo C=C(CC)C(=O)OCc1ccccc1 25723671 DGMZHLOQOORCIE-UHFFFAOYSA-N 190.242 2.696 30 50 AFEA C=C[C@]12CCC[C@@]1(C)C[C@H](C)C(=O)O2 71786125 OTCXMOREVCAZSD-DLOVCJGASA-N 194.274 2.684 30 50 AFEA O=C[C@H]1CCC[C@@H](C(F)(F)F)C1 84325003 CRBMZTUNGPEXLG-NKWVEPMBSA-N 180.169 2.554 30 50 AFEA in-vitro CC[C@]1(c2ccc(C)cc2)O[C@H]1C#N 307297198 PKXCJIVQHBQPHW-NWDGAFQWSA-N 187.242 2.523 30 50 AFEA C/C(=N/O)c1cc(C)cc(C)c1 83318303 OYCCHPSVJDWFCM-LUAWRHEFSA-N 163.220 2.502 30 50 AFEA CCCCCCC[C@@H](C)N 2515942 ALXIFCUEJWCQQL-SECBINFHSA-N 143.274 2.694 30 50 AFEA in-vitro O/N=C1/c2ccccc2C=C[C@H]2C[C@@H]12 43761968 JUSPGVQXHBEXFV-JQGLEWAKSA-N 185.226 2.528 30 50 AFEA C#Cc1ccc(Cl)cc1Cl 62605404 RMSZXRRYRZBYTC-UHFFFAOYSA-N 171.026 2.975 30 50 AFEA in-vitro C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2C1 100018561 CCEFMUBVSUDRLG-UTLUCORTSA-N 152.237 2.520 30 50 AFEA endogenous,in-man C/C=C(\C)B1OC(C)(C)C(C)(C)O1 196811186 HEZPWTQUZJEVQF-BQYQJAHWSA-N 182.072 2.584 30 50 AFEA C=CCSc1ccccc1 2146718 QGNRLAFFKKBSIM-UHFFFAOYSA-N 150.246 2.965 30 50 AFEA in-vitro O/N=C1\CCCCc2ccccc21 101852903 ADICYZCHPFSRFC-VAWYXSNFSA-N 175.231 2.591 30 50 AFEA C#Cc1ccc(F)c(Br)c1 130597424 KJBQVKKHGKJMBQ-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA CC(C)(C#N)c1nc2ccccc2o1 26896174 VNMKWZBURQHRLC-UHFFFAOYSA-N 186.214 2.629 30 50 AFEA CC1(C)OB([C@H]2CC23CC3)OC1(C)C 1772770350 PEFPSVKZCAZOTE-QMMMGPOBSA-N 194.083 2.633 30 50 AFEA C1CCCC[C@@H]2O[C@H]2CCC1 4760091 AFCZSFUPWLSMSZ-UWVGGRQHSA-N 154.253 2.888 30 50 AFEA CCCCCCC[C@H](F)[N+](=O)[O-] 306145762 PLDCNDDTGWJOMB-MRVPVSSYSA-N 177.219 2.919 30 50 AFEA C=C(C)CCCC(C)(C)O 2386853 ICHVSYBMEODCOO-UHFFFAOYSA-N 142.242 2.504 30 50 AFEA N#Cc1ccccc1C(F)(F)F 157054 SOZGHDCEWOLLHV-UHFFFAOYSA-N 171.121 2.577 30 50 AFEA in-vitro C=CCOc1ccc(C=O)cc1Cl 6856086 KMFXGBKTGDWRTF-UHFFFAOYSA-N 196.633 2.717 30 50 AFEA in-vitro CC(C)COC1=CC(=O)CCCC1 39119248 WRMJZTZUWYMLMD-UHFFFAOYSA-N 182.263 2.686 30 50 AFEA C=CCCP(=O)(OCC)OCC 25721015 NUDGAPYPOAQVLP-UHFFFAOYSA-N 192.195 2.829 30 50 AFEA CCO/C=C/C(=O)c1cccc(C)c1 203468852 GONYCYZOVAQUEU-BQYQJAHWSA-N 190.242 2.728 30 50 AFEA CCCCCC/C=C/C(=O)OC 1707857 ZWNPUELCBZVMDA-CMDGGOBGSA-N 170.252 2.686 30 50 AFEA CC[C@H](C#N)c1ccc(OC)cc1 4825337 FKHHHAOUKWMETF-SECBINFHSA-N 175.231 2.712 30 50 AFEA Cc1occ(C(F)(F)F)c1CC#N 259656166 JWMISDNJZFDYHS-UHFFFAOYSA-N 189.136 2.673 30 50 AFEA O=C[C@H]1CCCC[C@H]1CC(F)(F)F 1875389855 ZKVFUYJCVDAPPI-JGVFFNPUSA-N 194.196 2.944 30 50 AFEA C=CCCCCCCCCC(=O)NO 3985292 ZUEKXFUSXSASAS-UHFFFAOYSA-N 199.294 2.799 30 50 AFEA biogenic C=CC[C@H](C(C)=O)c1ccccc1 4530164 PFVBEXIOMYJVLN-GFCCVEGCSA-N 174.243 2.935 30 50 AFEA N#Cc1cc2c(Cl)cccc2[nH]1 75085754 FDAFJTFFVWHCOX-UHFFFAOYSA-N 176.606 2.693 30 50 AFEA in-vitro N#CC1(c2ccc(C=O)cc2)CC=CC1 238689460 CMHZXVLCZZQNJC-UHFFFAOYSA-N 197.237 2.610 30 50 AFEA Cc1ccc2c(c1)/C(=N/O)CCC2 17147509 NRXXCKJRKNRTSY-VAWYXSNFSA-N 175.231 2.510 30 50 AFEA CC(C)(C#N)Nc1ccc(F)cc1 112040 SVDZNKZOOVMIKJ-UHFFFAOYSA-N 178.210 2.540 30 50 AFEA CCCC1CCC(=NO)CC1 4797163 ABRSWKYXHXBBKX-UHFFFAOYSA-N 155.241 2.807 30 50 AFEA C[n+]1c(N=[N+]=[N-])ccc2ccccc21 73817655 GAYNNJBEJRZHBE-UHFFFAOYSA-N 185.210 2.606 30 50 AFEA O=C1C=C(O)C[C@@H](c2ccccc2)C1 142579 ZFVDSCASCRHXCP-SNVBAGLBSA-N 188.226 2.575 30 50 AFEA in-vitro C#CCCC1(CCC#C)CCC(=O)C1 39250034 XYEABCUIBFRBKD-UHFFFAOYSA-N 188.270 2.553 30 50 AFEA N#Cc1cc(S)cc(Cl)c1 149971609 SZCQFGBXBRVLOZ-UHFFFAOYSA-N 169.636 2.500 30 50 AFEA N#Cc1ccc(Cl)c(C#N)c1Cl 6091732 YJVPZPBQQWYEQD-UHFFFAOYSA-N 197.024 2.737 30 50 AFEA Cc1nc(Cl)c(C#N)c(C)c1C 34168145 OPJDHHFDFUSYCZ-UHFFFAOYSA-N 180.638 2.532 30 50 AFEA in-vitro C=C(C)[C@@H]1CC=C(/C=N/O)CC1 12494671 XCOJIVIDDFTHGB-UEUZTHOGSA-N 165.236 2.749 30 50 AFEA endogenous,in-man COc1ccccc1N=[N+]=[N-] 32142799 XBXJQBGKICADKR-UHFFFAOYSA-N 149.153 2.637 30 50 AFEA in-vitro Cc1cc(C#N)c(Cl)cc1F 79387439 FBHSHKNJRSFGOQ-UHFFFAOYSA-N 169.586 2.659 30 50 AFEA C#Cc1ccc(Cl)c(Cl)c1 58626232 MJHFEHXRVNTQIL-UHFFFAOYSA-N 171.026 2.975 30 50 AFEA in-vitro CCOc1ccc(Cl)cc1/C=N/O 13111957 SZQSNXQHMPOTLI-IZZDOVSWSA-N 199.637 2.547 30 50 AFEA CCC(/C=C/C(C)=O)CC 17354240 MTNXTOAQNAWJRM-VOTSOKGWSA-N 140.226 2.568 30 50 AFEA C[C@]12C3=C[C@H]1c1ccc(C#N)cc1[C@H]32 101051414 IPWWIPQBJXEEGO-CYZMBNFOSA-N 179.222 2.699 30 50 AFEA N#CCCC(=O)c1cccc(Cl)c1 2392808 MOPBGBQUTNZWPZ-UHFFFAOYSA-N 193.633 2.826 30 50 AFEA C=CC[C@@H](O)c1ccc(C)cc1 2581165 RCKGDEZXTBRGHR-LLVKDONJSA-N 162.232 2.605 30 50 AFEA C=C1C[C@H]2[C@@H](C[C@H]1OCOC)C2(C)C 71786906 TUOXUVCZYFPNAT-HBNTYKKESA-N 196.290 2.598 30 50 AFEA C=C1C[C@H]2[C@@H](C[C@H]1OC(C)=O)C2(C)C 71786435 JYKVXQRUJKEGDI-HBNTYKKESA-N 194.274 2.540 30 50 AFEA C=C1[C@H]2CC[C@@]1(C)C(=O)C[C@H]2C 104311622 YAXNPHBCCNHFOM-POZPLHJXSA-N 164.248 2.568 30 50 AFEA N#CCCNc1ccccc1Cl 1848481 WZAUNZSICROOPY-UHFFFAOYSA-N 180.638 2.666 30 50 AFEA CCCCOc1ccc(CC#N)cc1 2564139 SKTHXBXIQFAXPC-UHFFFAOYSA-N 189.258 2.932 30 50 AFEA in-vitro C=C[C@@H]1CC=CCC1 8585902 BBDKZWKEPDTENS-MRVPVSSYSA-N 108.184 2.529 30 50 AFEA in-vitro C=CCNCc1ccc(CC)cc1 8337965 VOXQMDLWYRORLG-UHFFFAOYSA-N 175.275 2.525 30 50 AFEA in-vitro C[C@H]1CCC[C@@H](C)[C@@H]1S 252338774 BCLNFOCWINVHFQ-JIGDXULJSA-N 144.283 2.741 30 50 AFEA C=C(C)COc1ccccc1 1596135 LECDNXOCIPRJNJ-UHFFFAOYSA-N 148.205 2.642 30 50 AFEA in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=NO)C2 245283783 OVFDEGGJFJECAT-OIBJUYFYSA-N 167.252 2.663 30 50 AFEA C/C=C/C#CC#C/C=C/c1ccco1 2572532 GRBKWAXRYIITKG-QFMFQGICSA-N 182.222 2.876 30 50 AFEA biogenic,in-vitro C(=NNc1ccccc1)c1ccccn1 254487289 ZVOIMYHOERDLNX-UHFFFAOYSA-N 197.241 2.528 30 50 AFEA N#CC[C@@H]1CCCC[C@@H]1CC#N 12341558 FGLZWKOCMIRVFJ-AOOOYVTPSA-N 162.236 2.620 30 50 AFEA CCn1c(N=[N+]=[N-])nc2ccccc21 33373843 ZYZOSWDBHMVOKL-UHFFFAOYSA-N 187.206 2.998 30 50 AFEA CC(=O)[C@@H](C#N)c1cccc(Cl)c1 9592629 MNRQQONRVUGHLY-SNVBAGLBSA-N 193.633 2.536 30 50 AFEA in-vitro C=C[C@H](O)[Si](C)(C)C(C)(C)C 169747652 MWZLYOLVALBFGB-MRVPVSSYSA-N 172.344 2.581 30 50 AFEA N#CCCOc1ccc(Cl)cc1 1724069 BGEZBXFEROYDPF-UHFFFAOYSA-N 181.622 2.632 30 50 AFEA in-vitro C#CCOc1ccc2ccccc2c1 6644688 RACCOFGYHHVUQB-UHFFFAOYSA-N 182.222 2.852 30 50 AFEA N#CCc1csc2ccccc12 164304 DEELHLMCCWZFFE-UHFFFAOYSA-N 173.240 2.967 30 50 AFEA in-vitro C=CCCCCC 1699515 ZGEGCLOFRBLKSE-UHFFFAOYSA-N 98.189 2.753 30 50 AFEA biogenic,in-vitro N#Cc1cccc(-c2ccc(C=O)o2)c1 4313147 WWIBKMSNYPHZIK-UHFFFAOYSA-N 197.193 2.631 30 50 AFEA Cc1nc(C#C[Si](C)(C)C)cs1 169894360 UKKNFAGXYOWTDR-UHFFFAOYSA-N 195.363 2.680 30 50 AFEA N#CCc1ccc(F)c(Cl)c1 2382241 GAUHFGRZXPVMQD-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro C=C(C)c1ccc(F)cc1 1620994 VIXHMBLBLJSGIB-UHFFFAOYSA-N 136.169 2.859 30 50 AFEA in-vitro C=CC[C@H](C)CC 2038415 SUWJESCICIOQHO-SSDOTTSWSA-N 98.189 2.609 30 50 AFEA in-vitro O=C(/C=C/c1ccccc1)C1CC1 12375750 OIPDQFASJNLEME-RMKNXTFCSA-N 172.227 2.679 30 50 AFEA C=CC[Si](C)(C)c1ccccc1 169836835 VYKLWEGAUSVCDK-UHFFFAOYSA-N 176.335 2.788 30 50 AFEA C=CC[C@H](O)c1ccc(Cl)cc1 404245 GJODRJDLQVBTMF-JTQLQIEISA-N 182.650 2.950 30 50 AFEA C[C@]12C3=C[C@@H]1c1ccc(C#N)cc1[C@H]32 101051420 IPWWIPQBJXEEGO-RAIGVLPGSA-N 179.222 2.699 30 50 AFEA CC(C)(C)c1ccc(C#N)cc1 2149657 IIZURLNRIMKEDL-UHFFFAOYSA-N 159.232 2.856 30 50 AFEA in-vitro O=CC1CC(c2ccc(F)cc2)C1 215792701 SSNJCUZKNZELKE-UHFFFAOYSA-N 178.206 2.518 30 50 AFEA C=C[C@@](C)(CCC=C(C)C)OC=O 1677786 JZOCDHMHLGUPFI-NSHDSACASA-N 182.263 2.851 30 50 AFEA endogenous,in-man C=CC(C)(C)CCC 2564058 RXYYKIMRVXDSFR-UHFFFAOYSA-N 112.216 2.999 30 50 AFEA in-vitro COc1ccc(CS)cc1Cl 39212278 ATTHPHKTDGQZSV-UHFFFAOYSA-N 188.679 2.778 30 50 AFEA in-vitro N#CC12CC3CC(CC(C3)C1)C2 1271107 FQFZASRJFRAEIH-UHFFFAOYSA-N 161.248 2.726 30 50 AFEA in-vitro O=C(/C=C/c1ccco1)c1ccncc1 4566897 JPFQNQVOYSQAMH-ONEGZZNKSA-N 199.209 2.571 30 50 AFEA N#Cc1ccnc2cc(Cl)ccc12 71774382 QXTKFPVERGJTBN-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA CC1(C)C[C@@H]1B1OC(C)(C)C(C)(C)O1 196207489 PUPVNLBMNHIDFS-QMMMGPOBSA-N 196.099 2.879 30 50 AFEA SCc1ccc(Cl)cc1 404320 GKQXPTHQTXCXEV-UHFFFAOYSA-N 158.653 2.770 30 50 AFEA in-vivo N#Cc1cccc(-c2cccc(N)c2)c1 1257444 JVYDVOFHHHCSRG-UHFFFAOYSA-N 194.237 2.807 30 50 AFEA Cc1cc(CC#N)cc(C)c1F 38530050 DYKROXSOTOZSPT-UHFFFAOYSA-N 163.195 2.509 30 50 AFEA N#CCCc1ccc(Cl)cc1 2574316 PVNUPDOGDDNZBB-UHFFFAOYSA-N 165.623 2.796 30 50 AFEA in-vitro CC(C)(C)c1cc(C#N)ccc1O 71452291 WOQNZPYFQSOAJS-UHFFFAOYSA-N 175.231 2.561 30 50 AFEA in-vitro CC(C)(C#N)c1ccc(F)cc1 37934430 UOEIWAZNZTXYSC-UHFFFAOYSA-N 163.195 2.627 30 50 AFEA CC(C)[C@@H]1CC[C@]2(C)O[C@H]2C1 100045562 WSHVHJSDSVPPIV-UTLUCORTSA-N 154.253 2.600 30 50 AFEA N#Cc1ccc2sccc2c1 2548358 IPJUOWGTGHKFKN-UHFFFAOYSA-N 159.213 2.773 30 50 AFEA in-vitro C=C1N(CC)C(=O)OC12CCCCC2 51797 UMKDPLQJMWNDSM-UHFFFAOYSA-N 195.262 2.675 30 50 AFEA CC(C)=C1CC[C@H](C)CC1=O 2011489 NZGWDASTMWDZIW-QMMMGPOBSA-N 152.237 2.712 30 50 AFEA endogenous,in-man C=C(C)[C@@H]1CC[C@H](C)[C@@H](OC(C)=O)C1 1081096 TUSIZTVSUSBSQI-WCQGTBRESA-N 196.290 2.930 30 50 AFEA endogenous,in-man Cc1ccc(C(F)(F)F)c(C#N)c1 12359191 WLMSAHJSXOSVNE-UHFFFAOYSA-N 185.148 2.886 30 50 AFEA N#CCSc1ccc(Cl)cc1 2163482 WZXBUVDTYAPXOQ-UHFFFAOYSA-N 183.663 2.956 30 50 AFEA in-vitro CSc1nc(C)c(C)c(C)c1C#N 50418 FKJDMXNHTLVWMD-UHFFFAOYSA-N 192.287 2.600 30 50 AFEA CCCCCCC[N+](C)(C)[O-] 2516961 SOVWKKYLBJMOPM-UHFFFAOYSA-N 159.273 2.531 30 50 AFEA CC[C@]1(c2ccc(C)cc2)O[C@@H]1C#N 307297200 PKXCJIVQHBQPHW-VXGBXAGGSA-N 187.242 2.523 30 50 AFEA CC[C@](C)(C#N)c1ccccc1 3137097 ZYTRZWKPNXMMAD-LLVKDONJSA-N 159.232 2.878 30 50 AFEA CC(C)(C)c1cccc(C#N)c1O 95713733 ZKBIUKNNKXWRNQ-UHFFFAOYSA-N 175.231 2.561 30 50 AFEA C[C@H]1C[C@@H](C)C[C@H](C#N)C1 238853346 JEZCNMKKLFSZFR-BRPSZJMVSA-N 137.226 2.582 30 50 AFEA in-vitro N#CCCSCc1ccccc1 1577220 UUQUDAQRNLCILI-UHFFFAOYSA-N 177.272 2.833 30 50 AFEA C=CCCCCCCOC(C)=O 2386035 DBRVFNFZYZFKRC-UHFFFAOYSA-N 170.252 2.686 30 50 AFEA in-vitro CC1(C)C=Cc2cc(C#N)ccc2O1 161258 YDEQIYMIVRCVAH-UHFFFAOYSA-N 185.226 2.742 30 50 AFEA biogenic,in-vitro O/N=C1/CCC[C@H]2CCCC[C@H]12 102315327 GRJRDRAWBRAMAO-DUXYUNCLSA-N 167.252 2.807 30 50 AFEA O/N=C1/c2ccccc2C=C[C@H]2C[C@H]12 104928220 JUSPGVQXHBEXFV-CHDCXINASA-N 185.226 2.528 30 50 AFEA C[Si](C)(C)C#CC1(O)CCCCC1 169804950 LHRITDPHGURSFT-UHFFFAOYSA-N 196.366 2.562 30 50 AFEA c1ccc(C[S+]2CCCC2)cc1 5662659 AOQAYBCERCSGDQ-UHFFFAOYSA-N 179.308 2.599 30 50 AFEA O=C[C@@H]1CCCC[C@H]1CC(F)(F)F 1875389857 ZKVFUYJCVDAPPI-YUMQZZPRSA-N 194.196 2.944 30 50 AFEA Cc1ccc(Br)c(C#N)c1 37597599 AKCXJAVATJLYQM-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro O=C[C@@H]1C[C@@H]1c1ccc(Cl)cc1 75422177 CVMYPHZJAWTPFF-WCBMZHEXSA-N 180.634 2.642 30 50 AFEA in-vitro C=C1C[C@@H]1C[C@@H](O)CCCCC 3106385 NCXHXLRLYWFOIX-MNOVXSKESA-N 168.280 2.894 30 50 AFEA CC(C)=NNc1ccnc(Cl)c1 853393742 AKUNZLNOTDCHDG-UHFFFAOYSA-N 183.642 2.543 30 50 AFEA C=CC[C@H]1CCCC/C1=C\C(=O)O 4528875 WNBPHPPUTNLABS-WKMLFNHBSA-N 180.247 2.764 30 50 AFEA CCC(/C=C\C(C)=O)CC 100270803 MTNXTOAQNAWJRM-SREVYHEPSA-N 140.226 2.568 30 50 AFEA CCOC(=O)[C@@](C#N)(CC)[C@@H](C)CC 1719741 YARMEVONPLEIRI-GXSJLCMTSA-N 197.278 2.516 30 50 AFEA in-vitro N#Cc1cc2sccc2s1 82703591 UPRBPGCXCNBTQH-UHFFFAOYSA-N 165.242 2.834 30 50 AFEA in-vitro CCCCCCCC(=NOC)OC 1307254544 RBBCCSCOVFKPQI-UHFFFAOYSA-N 187.283 2.953 30 50 AFEA CN(CC#CC1CC1)C1CCCCC1 15635858 AVTODHVPXXEXIF-UHFFFAOYSA-N 191.318 2.664 30 50 AFEA C=CCOc1c(C)cc(C#N)cc1C 1670343 YBVGKMVTIIYKTM-UHFFFAOYSA-N 187.242 2.740 30 50 AFEA C#CC(=O)c1ccc(C(F)(F)F)cc1 140000709 QSXRYBNIYICXDZ-UHFFFAOYSA-N 198.143 2.521 30 50 AFEA in-vitro C=C[C@@]1(C)CC[C@@H](C(=C)C)O1 1850667 XIGFNCYVSHOLIF-UWVGGRQHSA-N 152.237 2.686 30 50 AFEA endogenous,in-man C=C(C)CCC(C)C 1571076 ISZWTVCVSJVEOL-UHFFFAOYSA-N 112.216 2.999 30 50 AFEA in-vitro CCCC#Cc1ccccc1 2389873 DEGIOKWPYFOHGH-UHFFFAOYSA-N 144.217 2.838 30 50 AFEA in-vitro O/N=C(\Cl)c1ccc(Cl)cc1 100007692 JPBNMRDGFBFKLT-YFHOEESVSA-N 190.029 2.715 30 50 AFEA in-vitro C=C(C)COC(=O)Nc1ccccc1 1652007 VBUSKHJRFLMAMW-UHFFFAOYSA-N 191.230 2.811 30 50 AFEA C=CC[C@@H]1CCCC/C1=N\O 4530646 PUHSIAHHRSCCQR-KGSKPCQNSA-N 153.225 2.583 30 50 AFEA C=CCC/C=C\CCCCO 4533098 CEIGXCGIIWQKER-WAYWQWQTSA-N 154.253 2.671 30 50 AFEA Cc1[nH]c(=S)c(C#N)c(C)c1C 50419 PLYXVRVYCQKRHS-UHFFFAOYSA-N 178.260 2.541 30 50 AFEA in-vitro O/N=C1\CCCSc2ccccc21 4502442 VFJJDUKSHZJVKP-PKNBQFBNSA-N 193.271 2.751 30 50 AFEA C#CC(C)(C)COCc1ccccc1 95644217 VKHWQJGOWVVAHW-UHFFFAOYSA-N 188.270 2.863 30 50 AFEA in-vitro C[C@H](S)c1ccccc1 4706573 QZZBJCFNHPYNKO-ZETCQYMHSA-N 138.235 2.677 30 50 AFEA endogenous,in-man CO/C(C)=N\[C@@H]1C[C@@H]1c1ccccc1 43761973 VLPYHMYUTDSDIA-QJHSLEFKSA-N 189.258 2.607 30 50 AFEA C/C=C(\CC)B1OC(C)(C)C(C)(C)O1 202470655 XPJWRJVGLYLNIU-VQHVLOKHSA-N 196.099 2.974 30 50 AFEA CC1(B2OC(C)(C)C(C)(C)O2)CC1 196207433 SBMUAPREBINNKY-UHFFFAOYSA-N 182.072 2.633 30 50 AFEA N#Cc1ccc2nccc(Cl)c2c1 49582006 FLRGXIDFVYOCLP-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro C=C(F)C(F)(F)C(F)(F)F 64370172 FAOACLKUNWKVPH-UHFFFAOYSA-N 164.048 2.667 30 50 AFEA in-vitro C#Cc1ccccc1C(F)(F)F 2565808 OOZKONVIIMFOKW-UHFFFAOYSA-N 170.133 2.687 30 50 AFEA in-vitro CC[C@](C)(C#N)/N=N/[C@@](C)(C#N)CC 6662073 AVTLBBWTUPQRAY-WIHULJDFSA-N 192.266 2.823 30 50 AFEA in-vitro CCn1ccc2cc(C#N)ccc21 20215425 CUDKGPNSGMKSPF-UHFFFAOYSA-N 170.215 2.533 30 50 AFEA in-vitro CO/C(C)=N\[C@@H]1C[C@H]1c1ccccc1 43761975 VLPYHMYUTDSDIA-KONFJKIVSA-N 189.258 2.607 30 50 AFEA ON=C(c1ccccc1)c1ccccc1 157201 DNYZBFWKVMKMRM-UHFFFAOYSA-N 197.237 2.913 30 50 AFEA biogenic,in-vitro CO/C(C)=N\[C@H]1C[C@@H]1c1ccccc1 43761974 VLPYHMYUTDSDIA-YFNPVVSBSA-N 189.258 2.607 30 50 AFEA CC(C)[C@H]1CC[C@@H](C)C[C@@]12O[C@H]2C#N 307575349 IKZQTOCBQOSQKK-WISYIIOYSA-N 193.290 2.740 30 50 AFEA Cc1ccccc1[C@@H](C)C#N 37245475 IVECYRYHGLZMOS-VIFPVBQESA-N 145.205 2.622 30 50 AFEA in-vitro C=CC[C@H]1C=C(C)C[C@@H](CC=C)N1 4141403 BDKVHGIIDKMPBK-NWDGAFQWSA-N 177.291 2.815 30 50 AFEA C=C(C)[C@H]1CC=C(/C=N/O)CC1 12417104 XCOJIVIDDFTHGB-VUBLIPMDSA-N 165.236 2.749 30 50 AFEA endogenous,in-man C(=N/c1ccccc1)\c1ccccn1 100058265 CSGRSRYPHUABSU-GXDHUFHOSA-N 182.226 2.832 30 50 AFEA CC(C)[C@H]1CC[C@@H](C)C[C@]12O[C@@H]2C#N 307575348 IKZQTOCBQOSQKK-KKOKHZNYSA-N 193.290 2.740 30 50 AFEA C#Cc1cccc(C2CCC2)c1 167238574 BTSJGIPSLSFIJC-UHFFFAOYSA-N 156.228 2.935 30 50 AFEA C=CCc1ccc(OC)c(F)c1 4255944 DAPPOZGBOWCXOU-UHFFFAOYSA-N 166.195 2.563 30 50 AFEA C=C[C@@H](C)CCCC(C)(C)O 2017307 XSNQECSCDATQEL-SECBINFHSA-N 156.269 2.750 30 50 AFEA in-vivo N#CC1CC(OCc2ccccc2)C1 160512971 JWPBFHWOFVDCMO-UHFFFAOYSA-N 187.242 2.505 30 50 AFEA in-vitro N#CCc1c(F)cccc1Cl 157249 ZGSAFMIRVLOISC-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro Cc1cc(Cl)cc(C)c1OCC#N 19504488 AXRVMKOHOIVYCO-UHFFFAOYSA-N 195.649 2.859 30 50 AFEA C=C(C)Cc1ccc2c(c1)OCO2 43209586 QTSNXNSLXGVOJF-UHFFFAOYSA-N 176.215 2.534 30 50 AFEA C=C[C@@H](O)CCCCCCC 2577993 NSFWLHKFTGZFBP-SNVBAGLBSA-N 156.269 2.894 30 50 AFEA endogenous,in-man CC(=O)/C=C/c1ccc2c(c1)CCC2 5495241 KDKYOMHTMRINOE-AATRIKPKSA-N 186.254 2.778 30 50 AFEA COc1c(C)cc(/C(C)=N\O)cc1C 85667178 ZUQATXUULLFQLL-XFXZXTDPSA-N 193.246 2.510 30 50 AFEA O=C1CCCCC1=C(Cl)Cl 238499638 GIGMHHYQSSDICJ-UHFFFAOYSA-N 179.046 2.819 30 50 AFEA CC(C)c1ccc(C#N)c(Cl)n1 40564746 KZXQCYPAMGNZPE-UHFFFAOYSA-N 180.638 2.730 30 50 AFEA in-vitro CCCCCC/C=C\CO 51943844 NSSALFVIQPAIQK-FPLPWBNLSA-N 142.242 2.505 30 50 AFEA endogenous,in-man CCCCCC/C=C(/C)C(=O)O 60298902 CPWJZWLDRWODFP-HJWRWDBZSA-N 170.252 2.988 30 50 AFEA CC(C)[C@]12C=CC(=O)C(C)(C)[C@H]1C2 71786812 PQKBVQKGPZKNRW-BXKDBHETSA-N 178.275 2.814 30 50 AFEA N#CC(=O)c1cccc2ccccc12 100009079 RITADAJGEQPFIR-UHFFFAOYSA-N 181.194 2.546 30 50 AFEA in-vitro CCS/C(=N/c1ccccc1)NC 28137986 KNXRHFDTCCGJQY-UHFFFAOYSA-N 194.303 2.647 30 50 AFEA CC1=CC(=O)C[C@@H](C)/C1=C/C1CC1 43762268 FCSWSLOZZXSAMN-SZJBZFAYSA-N 176.259 2.878 30 50 AFEA COc1ccc(N=[N+]=[N-])cc1OC 196049528 AYAUGIRPNJJDLZ-UHFFFAOYSA-N 179.179 2.646 30 50 AFEA C[Si](C)(C)C#C[Si](C)(C)C 169743062 ZDWYFWIBTZJGOR-UHFFFAOYSA-N 170.404 2.745 30 50 AFEA Cc1cccc(Cl)c1C#N 388157 WQWQHJNUHQEGTN-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA Cc1cc(Cl)c(C#N)c(Cl)n1 6665787 BZKGFMCVNLCEJA-UHFFFAOYSA-N 187.029 2.569 30 50 AFEA in-vitro COc1ccc2cccc(CC#N)c2c1 22062327 PYJMGUQHJINLLD-UHFFFAOYSA-N 197.237 2.914 30 50 AFEA in-vitro C=C1CCCCC1 1699379 YULMNMJFAZWLLN-UHFFFAOYSA-N 96.173 2.507 30 50 AFEA C#C[C@H]1CC[C@H](OC(F)(F)F)CC1 952959876 OOVVNYMMHABSDX-ZKCHVHJHSA-N 192.180 2.715 30 50 AFEA CC(/C=C/c1ccccc1)=N/O 52606 OGVPVEBIPIJKEJ-OHFYBLQUSA-N 161.204 2.550 30 50 AFEA N#Cc1c(Cl)cccc1Cl 157318 YOYAIZYFCNQIRF-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA biogenic,in-vitro N#Cc1ccc(-c2ccccc2N)cc1 1260626 HOKIEIHVZCGCPS-UHFFFAOYSA-N 194.237 2.807 30 50 AFEA in-vitro C=C(C)[C@@H]1CC=C(C)[C@@H](OC(C)=O)C1 404782 YTHRBOFHFYZBRJ-NEPJUHHUSA-N 194.274 2.851 30 50 AFEA endogenous,in-man C=CC[C@@H]1Cc2ccccc2N1 1233447 TXWAXSBICZIIDB-SNVBAGLBSA-N 159.232 2.599 30 50 AFEA N#Cc1sccc1-c1ccncc1 259450937 NYKVHYURGNXLMH-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA N#Cc1cc(Cl)c(O)c(Cl)c1 1995116 YRSSHOVRSMQULE-UHFFFAOYSA-N 188.013 2.571 30 50 AFEA CC1=CC[C@@H](CC=O)C1(C)C 1063073 OGCGGWYLHSJRFY-VIFPVBQESA-N 152.237 2.568 30 50 AFEA endogenous,in-man O=CCCCC(F)(F)C(F)(F)F 117017458 BSKCSZUYCDXPAX-UHFFFAOYSA-N 190.111 2.553 30 50 AFEA C#Cc1ccc(-c2ccccn2)s1 12370149 CTZZEBNNWDVUFO-UHFFFAOYSA-N 185.251 2.791 30 50 AFEA in-vitro Cc1c(Cl)ccc(C#N)c1C 67802593 KFGKGRVSLXYCAT-UHFFFAOYSA-N 165.623 2.829 30 50 AFEA Nc1ccccc1C#Cc1ccccc1 983974 BZDTZZOSIAUOBS-UHFFFAOYSA-N 193.249 2.669 30 50 AFEA in-vitro C#C[C@](C)(O)CCCCCCC 1762544 XWEVMQJXCXXZPU-NSHDSACASA-N 168.280 2.731 30 50 AFEA C=CC[C@H]1CCCC/C1=N\O 4530647 PUHSIAHHRSCCQR-VPOJCXOPSA-N 153.225 2.583 30 50 AFEA C[C@@H](S)c1ccccc1 5138833 QZZBJCFNHPYNKO-SSDOTTSWSA-N 138.235 2.677 30 50 AFEA endogenous,in-man N#Cc1cccnc1-c1ccccc1 21988583 VLXSSSFLMFXUJQ-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@]12O[C@H]2C#N 307575350 IKZQTOCBQOSQKK-WYUUTHIRSA-N 193.290 2.740 30 50 AFEA CCCCCCCNCC 1844841 IUZZLNVABCISOI-UHFFFAOYSA-N 143.274 2.566 30 50 AFEA in-vitro CC(C)[C@H]1CC[C@H](C)C/C1=N\O 5368992 XJKYDNDJFRDNHX-LLSMPOEESA-N 169.268 2.909 30 50 AFEA C#Cc1cccc(C23CC(C2)C3)c1 238009554 WJJMYFUKQFZWNJ-UHFFFAOYSA-N 168.239 2.719 30 50 AFEA C=CCCCCCCCCO 1680237 QGFSQVPRCWJZQK-UHFFFAOYSA-N 156.269 2.895 30 50 AFEA in-man C(#Cc1ccccc1)CNC1CCCC1 13942015 QQSSYVJZNJRSSM-UHFFFAOYSA-N 199.297 2.570 30 50 AFEA N#CCc1cccc2c1SCCC2 214579368 HEDKXUWXLGLAPL-UHFFFAOYSA-N 189.283 2.791 30 50 AFEA Cc1cc(CC#N)c(F)cc1Cl 238469683 BAVSNVUPMJZAHC-UHFFFAOYSA-N 183.613 2.854 30 50 AFEA C=C1CC[C@@H]2C[C@H]1C2(C)C 967582 WTARULDDTDQWMU-RKDXNWHRSA-N 136.238 2.999 30 50 AFEA endogenous,in-man C=CCCC(C)C 1699388 JIUFYGIESXPUPL-UHFFFAOYSA-N 98.189 2.609 30 50 AFEA in-vitro CC/C=C/CCCCC=O 1841335 RTNPCOBSXBGDMO-ONEGZZNKSA-N 140.226 2.712 30 50 AFEA C#Cc1ccc(C(C)(C)C)cc1 2556435 ZSYQVVKVKBVHIL-UHFFFAOYSA-N 158.244 2.965 30 50 AFEA in-vitro C=CCNC(C)(C)CC(C)(C)C 48349153 USKZMJVRAFDVJK-UHFFFAOYSA-N 169.312 2.977 30 50 AFEA Cc1ccc(C#N)cc1Cl 388300 INEMHABDFCKBID-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro N#C[C@H](c1ccccc1)c1ccccn1 433462 CAXNYFPECZCGFK-GFCCVEGCSA-N 194.237 2.737 30 50 AFEA in-vitro Cc1ccc(C#N)cc1C(F)(F)F 2382301 YWAGJCPTOFPGIS-UHFFFAOYSA-N 185.148 2.886 30 50 AFEA in-vitro C=CCOc1ccccc1Cl 1606069 NQQZRGSSVFDPLC-UHFFFAOYSA-N 168.623 2.905 30 50 AFEA in-vitro CCCCN(CCC#N)CCCC 1691274 XNHGXTPCDNEDCH-UHFFFAOYSA-N 182.311 2.802 30 50 AFEA in-vitro C=C(C)CC(C)(C)C 1648186 FXNDIJDIPNCZQJ-UHFFFAOYSA-N 112.216 2.999 30 50 AFEA C=C[C@@H](O)[Si](C)(C)C(C)(C)C 169747651 MWZLYOLVALBFGB-QMMMGPOBSA-N 172.344 2.581 30 50 AFEA N#CCCNc1cccc(Cl)c1 1729255 FHMOSLSCFOUAOT-UHFFFAOYSA-N 180.638 2.666 30 50 AFEA in-vitro N#CC1(c2ccc(Cl)cc2)CC1 394731 BVWSEHMDAKSWQW-UHFFFAOYSA-N 177.634 2.895 30 50 AFEA in-vitro N#CCCCCCCCCC(=O)O 1690084 XAMQDDUUJRMAQX-UHFFFAOYSA-N 183.251 2.715 30 50 AFEA N#CCCNc1ccc(Cl)cc1 1792747 CNFGGHYTGAQWEQ-UHFFFAOYSA-N 180.638 2.666 30 50 AFEA in-vitro C=C(C)COc1ccc(C(C)=O)cc1 19433629 MVQDBIBDSOMMKD-UHFFFAOYSA-N 190.242 2.844 30 50 AFEA N#Cc1cc2[nH]ccc2cc1Cl 75085747 LLOHWURGVUMHRI-UHFFFAOYSA-N 176.606 2.693 30 50 AFEA CC(C)[C@@H](C#N)c1ccccc1 2042085 IAZOLAFPWWQXGU-LLVKDONJSA-N 159.232 2.950 30 50 AFEA in-vitro N#CCCc1nc2ccccc2s1 2370902 ZYXYMEZEZFQOAK-UHFFFAOYSA-N 188.255 2.752 30 50 AFEA COc1ccc(C(=O)/C=C\Cl)cc1 111347264 NTFFVFPCZOKKOT-SREVYHEPSA-N 196.633 2.630 30 50 AFEA CC(C)[C@H]1CC[C@@H](C)C[C@@]12O[C@@H]2C#N 307575347 IKZQTOCBQOSQKK-DDHJBXDOSA-N 193.290 2.740 30 50 AFEA N#CCCC1CCCCC1 32627500 DFCILIYDUNACSC-UHFFFAOYSA-N 137.226 2.870 30 50 AFEA in-vitro C=C[C@H](O)c1ccc(Cl)cc1 36404315 QSTZHLLETNRQPQ-VIFPVBQESA-N 168.623 2.559 30 50 AFEA N#Cc1cc(Cl)c(Cl)cc1C#N 396069 SRIJSZQFAMLVQV-UHFFFAOYSA-N 197.024 2.737 30 50 AFEA in-vitro CC(C)C(=O)/C=C/c1ccccc1 1633193 CAXIQKXPSQYDIR-CMDGGOBGSA-N 174.243 2.925 30 50 AFEA biogenic,in-vitro C=C(C)C1=NC(C)(C)C[C@H](C)O1 40200 NXCYOVQRBLCDPD-QMMMGPOBSA-N 167.252 2.548 30 50 AFEA biogenic,in-vitro N#Cc1cccc2c1ccn2C(F)F 236138249 ZIAMULGPMWDZHX-UHFFFAOYSA-N 192.168 2.908 30 50 AFEA C=C(C)c1ccccc1 1699968 XYLMUPLGERFSHI-UHFFFAOYSA-N 118.179 2.720 30 50 AFEA in-man C[N+](C)=C/C=C(\Cl)c1ccccc1 2156510 AITWTWXVEQBNJP-FLIBITNWSA-N 194.685 2.609 30 50 AFEA CCCCCCCCOC(=O)CC#N 2545368 MBCTWXWDQMXVDF-UHFFFAOYSA-N 197.278 2.804 30 50 AFEA in-vitro O=C[C@@H]1CCC[C@@H](C(F)(F)F)C1 84325005 CRBMZTUNGPEXLG-RNFRBKRXSA-N 180.169 2.554 30 50 AFEA in-vitro Cc1cccc(C#C[Si](C)(C)C)n1 196127972 KRCRFMUDDJJGCS-UHFFFAOYSA-N 189.334 2.619 30 50 AFEA Cc1ccc(SCC#N)cc1 2168449 IDNIFCMGOQTKGB-UHFFFAOYSA-N 163.245 2.611 30 50 AFEA Cc1ccc(C)n1-c1ccc(C#N)cc1 4620713 FNDFKQYZEDOHRC-UHFFFAOYSA-N 196.253 2.966 30 50 AFEA in-vitro N#Cc1c(F)cccc1C(F)F 225391178 WLKHYBNMZWIWGN-UHFFFAOYSA-N 171.121 2.635 30 50 AFEA in-vitro C=CCSc1ncccc1C 166318170 LLWSZMRXRAODFZ-UHFFFAOYSA-N 165.261 2.668 30 50 AFEA O/N=C1/CCC[C@@H]2CCCC[C@@H]12 102315335 GRJRDRAWBRAMAO-KECLLJLKSA-N 167.252 2.807 30 50 AFEA C#CC1(Cc2ccccc2)CC1 585669937 ACUCJUJNYUQEIV-UHFFFAOYSA-N 156.228 2.643 30 50 AFEA CC(C)(C=O)CC1CCCC1 218610546 ATIGXLUCAIDRLN-UHFFFAOYSA-N 154.253 2.792 30 50 AFEA CCO/C=C(\C)C(=O)c1cccs1 211994071 GOUJWULBZQJPNU-BQYQJAHWSA-N 196.271 2.871 30 50 AFEA CCC(C#N)(CC)CC 1696503 BNECGDCGGVACFF-UHFFFAOYSA-N 125.215 2.726 30 50 AFEA in-vitro C=C(C)[C@@H](CO)CC=C(C)C 2568345 CZVXBFUKBZRMKR-SNVBAGLBSA-N 154.253 2.527 30 50 AFEA endogenous,in-man CCC(C)(C)[C@H]1CCC(=O)[C@H](C=O)C1 725344345 UIWJZNXHSXSZQP-UWVGGRQHSA-N 196.290 2.607 30 50 AFEA CCCCCCCCSC(=N)N 1661215 VBTYZGFHHOXNGB-UHFFFAOYSA-N 188.340 2.974 30 50 AFEA C=C1[C@H]2CC[C@H](C2)C1(C)C 1673034 CRPUJAZIXJMDBK-DTWKUNHWSA-N 136.238 2.999 30 50 AFEA biogenic,in-man Cc1ncc2c(c1C#N)[C@@H](C)CCC2 5587309 XUOXBTQUAMVECG-QMMMGPOBSA-N 186.258 2.702 30 50 AFEA in-vitro C[C@@H]1CCC2=C1C(=O)CC2(C)C 43762023 IEQGUHPWAWGIRY-SSDOTTSWSA-N 164.248 2.712 30 50 AFEA N#CC1(C(F)(F)F)CCCC1 199741452 OCJZECXHONKWKL-UHFFFAOYSA-N 163.142 2.633 30 50 AFEA N#Cc1cc2ccccc2nc1Cl 11985160 UGTRDMPALMEDBU-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro C=CC[C@H](O)c1cccc(Cl)c1 15441120 BQKABKPZDICDKL-JTQLQIEISA-N 182.650 2.950 30 50 AFEA C=C[C@H](CCCCC)OC(C)=O 2038282 DOJDQRFOTHOBEK-SNVBAGLBSA-N 170.252 2.684 30 50 AFEA endogenous,in-man Cc1c(Br)cccc1C#N 39937517 VJMRAGHVKBZNAF-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro CSc1ccc([C@H](C)C=O)cc1 238421465 KKSNRLAEVQCFQS-MRVPVSSYSA-N 180.272 2.711 30 50 AFEA N#Cc1cccc2c3c([nH]c12)CCCC3 208675 NCRVLCSQTZGLGA-UHFFFAOYSA-N 196.253 2.918 30 50 AFEA COc1cc(C#N)c(C)cc1Cl 67802851 PBUHSNMXLLFQDM-UHFFFAOYSA-N 181.622 2.529 30 50 AFEA CCCCCCCCC(=N)N 2547507 OQDRWVFVLQMVRE-UHFFFAOYSA-N 156.273 2.673 30 50 AFEA CC(=O)/C=C/c1cccc(Cl)c1 156086 VWEPXSRBBXPYSM-AATRIKPKSA-N 180.634 2.942 30 50 AFEA in-vitro CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)C2 12341815 OVFDEGGJFJECAT-PFBCTZJRSA-N 167.252 2.663 30 50 AFEA CCCC[C@@H](CC)COC[C@H]1CO1 1556922 BBBUAWSVILPJLL-MNOVXSKESA-N 186.295 2.618 30 50 AFEA CCCCCCCCNC 1841218 SEGJNMCIMOLEDM-UHFFFAOYSA-N 143.274 2.566 30 50 AFEA CC(=O)[C@H](C#N)c1cccc(Cl)c1 9592632 MNRQQONRVUGHLY-JTQLQIEISA-N 193.633 2.536 30 50 AFEA in-vitro CC1=CC(=O)[C@]2(C)[C@H](C)[C@@H](C)[C@@]12C 4530504 WBZGVUGBGNGWMQ-IQIPOGNMSA-N 178.275 2.814 30 50 AFEA C=C(C)CCCC 1699385 IRUDSQHLKGNCGF-UHFFFAOYSA-N 98.189 2.753 30 50 AFEA C=C[C@@H](O)CCCCCC 2571348 DWUPJMHAPOQKGJ-SECBINFHSA-N 142.242 2.504 30 50 AFEA endogenous,in-man C[C@@H]1CCCc2sc(N)c(C#N)c21 12404802 WATZWLWPXSJZOA-ZCFIWIBFSA-N 192.287 2.642 30 50 AFEA in-vitro CCC/C=C(\CC)C(C)=O 6655420 FWZCRSVKRMIWPD-VQHVLOKHSA-N 140.226 2.712 30 50 AFEA N#Cc1c(F)ccc(F)c1C(F)F 306905449 XDLFMPUGGRJQDY-UHFFFAOYSA-N 189.111 2.774 30 50 AFEA C=CCc1cccc(C)c1 2245301 JVQAREFZPKBHPG-UHFFFAOYSA-N 132.206 2.724 30 50 AFEA CC(=O)/C=C/c1ccc(Cl)cc1 12359943 UUKRKWJGNHNTRG-NSCUHMNNSA-N 180.634 2.942 30 50 AFEA in-vitro C=C(C)[C@H](C)CC 2026899 LIMAEKMEXJTSNI-SSDOTTSWSA-N 98.189 2.609 30 50 AFEA in-vitro O=C1C=C(NC2CCCCC2)CCC1 15771474 KGZBNYVREQFDFO-UHFFFAOYSA-N 193.290 2.546 30 50 AFEA C=C[C@H](C)C/C=C/C(C)(C)O 25695719 UPUNGXVJBANUDH-ORZBULNSSA-N 154.253 2.526 30 50 AFEA CC1(C)CC[C@@]2(C)C=CC(=O)[C@@H]12 71785886 JYRXNPYRKFPVJY-GXSJLCMTSA-N 164.248 2.568 30 50 AFEA C=C/C=C/[C@@H](C)C=C 2149977 NDRUXLROLQGDNL-CZEYKFRCSA-N 108.184 2.551 30 50 AFEA CC12CCC(C=O)(CC1)CC2 138305081 IHYQSRJPQZRTHM-UHFFFAOYSA-N 152.237 2.546 30 50 AFEA in-vitro C=C(C)[C@H]1CC=C(C)[C@@H](OC(C)=O)C1 404784 YTHRBOFHFYZBRJ-RYUDHWBXSA-N 194.274 2.851 30 50 AFEA endogenous,in-man C=C1CCN(C(=O)OC(C)(C)C)CC1 2382864 PDTZMULNKGUIEJ-UHFFFAOYSA-N 197.278 2.574 30 50 AFEA in-vitro C=C[C@@H]1CC[C@H](C=C)[C@H](C)O1 25624042 MZKLBPGOWLRPRG-LPEHRKFASA-N 152.237 2.542 30 50 AFEA C=C(C)c1cc2c(cc1O)OC[C@H]2C 393718 KWPQOKJUOVUJHE-MRVPVSSYSA-N 190.242 2.921 30 50 AFEA C=CCN(CC=C)C(=O)CCCCC 6039826 CMASVQJEKUZMQH-UHFFFAOYSA-N 195.306 2.767 30 50 AFEA Nc1ccc2c3c(cccc13)C(=O)C=C2 225905 LNWQVXDBQBAGHD-UHFFFAOYSA-N 195.221 2.632 30 50 AFEA C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1 967816 AZOCECCLWFDTAP-RKDXNWHRSA-N 152.237 2.568 30 50 AFEA endogenous,in-man CC(C)=CCC[C@H](C)CC=O 1532245 NEHNMFOYXAPHSD-JTQLQIEISA-N 154.253 2.958 30 50 AFEA endogenous,in-man CC/C(C[C@H](C)CC)=N\O 14591955 CBVWMGCJNPPAAR-BDGYDECCSA-N 143.230 2.663 30 50 AFEA O/N=C\c1ccc(Cl)cc1Cl 100299958 ONJQBRVMFRQQIG-WMZJFQQLSA-N 190.029 2.802 30 50 AFEA CC(C)(C=O)Sc1ccccc1 167613 SZJAXFYFRGJCCV-UHFFFAOYSA-N 180.272 2.756 30 50 AFEA in-vitro C#Cc1ccc(Br)cc1F 403385 ZSZIITDRDIHDAY-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA in-vitro CC(C)(CC=O)c1ccccc1 1656067 COUZAGXGXFTWTH-UHFFFAOYSA-N 162.232 2.553 30 50 AFEA C=CCOc1ccc(Cl)cc1 1556218 KWXDOKLIYYAHJN-UHFFFAOYSA-N 168.623 2.905 30 50 AFEA in-vitro C#CCCCCCCC#C 1995198 ILVDYAGPHFWNQI-UHFFFAOYSA-N 134.222 2.593 30 50 AFEA in-vitro CCCCCCCSCCO 1596260 SFQDKASLZODHCY-UHFFFAOYSA-N 176.325 2.682 30 50 AFEA in-vitro C=C[C@@H](C)[C@H](C)CC 1680033 OWWRMMIWAOBBFK-HTQZYQBOSA-N 112.216 2.855 30 50 AFEA C#Cc1ccc(C(C)C)cc1 2513048 CODCGGILXPHCLE-UHFFFAOYSA-N 144.217 2.791 30 50 AFEA in-vitro C=C(C)C[C@@H](C)CC 72099240 PKVDGQHNRICJLA-QMMMGPOBSA-N 112.216 2.999 30 50 AFEA in-vitro CCc1cc(C#N)cc(CC)c1 62715937 WYRZEAVLKTXXCS-UHFFFAOYSA-N 159.232 2.683 30 50 AFEA CC[C@@](C)(C#N)/N=N/[C@@](C)(C#N)CC 5954681 AVTLBBWTUPQRAY-LEGRTBSFSA-N 192.266 2.823 30 50 AFEA in-vitro CC(C)(C#N)c1ccccc1F 49671865 QZCCOHXKEJLCGX-UHFFFAOYSA-N 163.195 2.627 30 50 AFEA CC(C)(C)/N=C\C=N/C(C)(C)C 100758218 HACCVLBYBQLWMC-OXAWKVHCSA-N 168.284 2.725 30 50 AFEA CC(C)=C(C)B1OC(C)(C)C(C)(C)O1 170174235 LMHXDKYPKRJWKS-UHFFFAOYSA-N 196.099 2.974 30 50 AFEA O=C[C@@H]1CCC[C@@H](CC(F)(F)F)C1 1875390062 POQSUQMGJKUQJP-HTQZYQBOSA-N 194.196 2.944 30 50 AFEA C=CCOc1ccccc1C 1680225 LQOGVESOGIHDSO-UHFFFAOYSA-N 148.205 2.560 30 50 AFEA in-vitro C=CC[C@@H](N)c1ccccc1Cl 44138973 PTIDTACXPPQDAI-SNVBAGLBSA-N 181.666 2.916 30 50 AFEA CC[C@@](C)(C#N)/N=N/[C@](C)(C#N)CC 5923614 AVTLBBWTUPQRAY-JIGCKJTDSA-N 192.266 2.823 30 50 AFEA in-vitro C#CCCC1CCCCC1 32098749 BDGRISORDYVXCC-UHFFFAOYSA-N 136.238 2.980 30 50 AFEA in-vitro C#Cc1c(F)cccc1Br 80440309 CCOHFBNWXVQMPF-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA in-vitro N#Cc1ccc(Oc2ccccn2)cc1 12370380 ZVQAOOXNUVKQML-UHFFFAOYSA-N 196.209 2.746 30 50 AFEA in-vitro C=CCNCc1c(F)cccc1Cl 6855829 YTZMRUNVNWFYBQ-UHFFFAOYSA-N 199.656 2.755 30 50 AFEA C=C1[C@H]2C=C[C@H]3C(=C)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 253591271 PNYMXTCUMGDHQQ-XUYNTYLMSA-N 182.266 2.963 30 50 AFEA C#Cc1ccc(N(CC)CC)cc1 2534481 CBCACOCJKPPSMS-UHFFFAOYSA-N 173.259 2.514 30 50 AFEA in-vitro C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 247915994 BKQBARZJSFPMTA-SJHCENCUSA-N 188.270 2.566 30 50 AFEA N#CCC1(c2ccc(F)cc2)CC1 238924291 RRYHACCYTAQFNJ-UHFFFAOYSA-N 175.206 2.771 30 50 AFEA C=CC[C@H](C)Sc1nncs1 882053262 URSWRJUBJAVOQA-LURJTMIESA-N 186.305 2.595 30 50 AFEA N#Cc1ccccc1N1CCCCC1 152720 MEBVSLLKZSAIGK-UHFFFAOYSA-N 186.258 2.549 30 50 AFEA in-vitro C=CC[C@H](O)c1ccc(C)cc1 5019415 RCKGDEZXTBRGHR-NSHDSACASA-N 162.232 2.605 30 50 AFEA CC1(C)OB(C2CCC2)OC1(C)C 169990890 CJHFLFQCUUOKEK-UHFFFAOYSA-N 182.072 2.633 30 50 AFEA in-vitro N#Cc1cc(-c2cccs2)ccn1 216592029 RZLDPMULBSAQDQ-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA CC[C@@H]1S[C@H](C)C/C(=N\O)[C@@H]1C 13775317 YHVCTXUGBPVHTM-IXCGQGPVSA-N 187.308 2.757 30 50 AFEA C=CCCC(=O)OCc1ccccc1 95911227 XHZWDEGVEUATPY-UHFFFAOYSA-N 190.242 2.696 30 50 AFEA in-vitro C1=C[C@]23CCCC[C@]12C[C@H]1O[C@@H]1C3 101044245 GMNZGFNCUBDSHB-KKOKHZNYSA-N 176.259 2.664 30 50 AFEA CC(C)=CCC[C@H](C)C=O 1718839 YGFGZTXGYTUXBA-VIFPVBQESA-N 140.226 2.568 30 50 AFEA endogenous,in-man N#Cc1cc(O)cc(-c2ccccc2)c1 65341265 XBLWYBDRUBPMAI-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA in-vitro C=CC[C@@H](O)c1ccccc1Cl 404142 BFIIUQFVPDIOLQ-SNVBAGLBSA-N 182.650 2.950 30 50 AFEA CC(C)/C(=N\O)c1ccccc1 101922439 XGGRPWHGTGIDPM-ZHACJKMWSA-N 163.220 2.521 30 50 AFEA C=CC[C@@H](O)c1ccc(Cl)cc1 404246 GJODRJDLQVBTMF-SNVBAGLBSA-N 182.650 2.950 30 50 AFEA CCC(=O)/C(C)=C/CC(C)C 3122409 NPLNWAKQRCZMLA-VQHVLOKHSA-N 154.253 2.958 30 50 AFEA O/N=C1\CCc2ccccc2[C@@H]2C[C@H]12 102318769 LZBDAMONDZSCJD-UWDXDTEWSA-N 187.242 2.567 30 50 AFEA Cc1cc(C#N)c(F)cc1Cl 114673942 CXFAQFCODBUTAP-UHFFFAOYSA-N 169.586 2.659 30 50 AFEA Cc1cc(C#C[Si](C)(C)C)ccn1 197020810 DDJQNRANZOQFJU-UHFFFAOYSA-N 189.334 2.619 30 50 AFEA Cc1ccc(C#N)c(Cl)c1 1558551 LKWQNMIDLFGETG-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro N#Cc1ccnc(-c2ccccc2)c1 3883860 VXEVXBMHURSJRW-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro O=C(/C=C\c1ccco1)c1cccnc1 4566921 HTGZMQHTNOCVLZ-WAYWQWQTSA-N 199.209 2.571 30 50 AFEA C=C1[C@H]2C=C[C@H]3C(=C)[C@@H]4C=C[C@@H]1[C@@H]4[C@H]23 253591270 PNYMXTCUMGDHQQ-QQKNPXLJSA-N 182.266 2.963 30 50 AFEA N#Cc1cccnc1-c1ccc(F)cc1 47203939 FSVSASMGJOORCS-UHFFFAOYSA-N 198.200 2.759 30 50 AFEA in-vitro N#CCc1ccc(Cl)cc1F 161645 RTQOANCZEAIDEZ-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA C=C[C@H](C)[C@@H](C)CC 1674847 OWWRMMIWAOBBFK-YUMQZZPRSA-N 112.216 2.855 30 50 AFEA N#Cc1ccc(-c2ccc(C=O)o2)cc1 4313148 VWGLKBAOUBWFNS-UHFFFAOYSA-N 197.193 2.631 30 50 AFEA CO/N=C(\C)c1ccc(Cl)cc1 74937868 DJJNNRDIXWZGPE-YRNVUSSQSA-N 183.638 2.710 30 50 AFEA in-vitro Cc1cc2ncn(CCC#N)c2cc1C 3881192 YZXFHPGDTAZHOM-UHFFFAOYSA-N 199.257 2.567 30 50 AFEA in-vitro Cc1ccc(Cl)c(C#N)c1 2507888 ZTIPZBJOLLKLTB-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro N#Cc1cccc2ccsc12 12370200 DRNFPCFRKOZEPV-UHFFFAOYSA-N 159.213 2.773 30 50 AFEA C/C(=C/C(=O)C(C)C)C(C)C 102311213 BHUQHYIULGGWLZ-TWGQIWQCSA-N 154.253 2.814 30 50 AFEA C/C(=N\O)c1cccc(Cl)c1 38324931 REDNYMGXSZQBOU-UXBLZVDNSA-N 169.611 2.538 30 50 AFEA C=C1CC[C@]2(C(C)C)C[C@H]12 1599725 NDVASEGYNIMXJL-NXEZZACHSA-N 136.238 2.999 30 50 AFEA endogenous,in-man N#Cc1cccc2ccccc12 1690092 YJMNOKOLADGBKA-UHFFFAOYSA-N 153.184 2.711 30 50 AFEA in-vitro C=C1C[C@H]1COC(=O)C1=CCCCC1 6613754 FYJFYPHZFYLUTF-NSHDSACASA-N 192.258 2.606 30 50 AFEA O=CCCCCC(=O)c1ccccc1 43198586 NHDWZSKCYAMFOC-UHFFFAOYSA-N 190.242 2.629 30 50 AFEA C=CCC(C)(C)[C@H]1CCC(=O)C1 45071718 KRSPPZTZDFXLME-VIFPVBQESA-N 166.264 2.958 30 50 AFEA CC(C)(C)CC(C)(C)NCCC#N 2528068 NJRROXHFUFARLU-UHFFFAOYSA-N 182.311 2.704 30 50 AFEA in-vitro COc1ccc2cc(C#N)ccc2c1 155227 SWEFYGCKCMJSPD-UHFFFAOYSA-N 183.210 2.720 30 50 AFEA in-vitro C#Cc1cc(C)c(C)cc1C 2563907 FXHLQHXVJWYAGQ-UHFFFAOYSA-N 144.217 2.593 30 50 AFEA CC(C)c1ccc(OCC#N)cc1 3122413 DRSXSFPUJHXTFC-UHFFFAOYSA-N 175.231 2.712 30 50 AFEA in-vitro N#Cc1cc(Cl)c(C#N)cc1Cl 2522865 UCRQGBRIGDKUAM-UHFFFAOYSA-N 197.024 2.737 30 50 AFEA N#Cc1cccc(N2CCCCC2)c1 3880930 IMEMJQTXKKOYGR-UHFFFAOYSA-N 186.258 2.549 30 50 AFEA CCC/C(=N\O)c1cc(C)ccc1O 5417176 BIOLBRYOYWETIV-ZRDIBKRKSA-N 193.246 2.679 30 50 AFEA N#Cc1ccc(-c2ccccc2O)cc1 16946679 QNZKGZMRMGIXKO-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA in-vitro N#Cc1cccc(C(F)(F)F)c1 159801 OGOBINRVCUWLGN-UHFFFAOYSA-N 171.121 2.577 30 50 AFEA in-vitro N#CCc1c[nH]c2cc(Cl)ccc12 2586047 RWEBGNJFKXWENX-UHFFFAOYSA-N 190.633 2.887 30 50 AFEA in-vitro O=CC[C@@H]1CCCCC12CC2 1857786371 LWXPXJAWQBBCRJ-VIFPVBQESA-N 152.237 2.546 30 50 AFEA CCCCCCCCC(=O)O 1529234 FBUKVWPVBMHYJY-UHFFFAOYSA-N 158.241 2.822 30 50 AFEA endogenous,in-man N#Cc1cnc2ccsc2c1Cl 35270265 PQNQDMVDUXLEQW-UHFFFAOYSA-N 194.646 2.821 30 50 AFEA in-vitro C=C(C)[C@H]1CC=C(C)[C@H](OC(C)=O)C1 404783 YTHRBOFHFYZBRJ-NWDGAFQWSA-N 194.274 2.851 30 50 AFEA endogenous,in-man CC#CCCCCCCCC(=O)O 2090280 ZOYDMFOVPQMSPJ-UHFFFAOYSA-N 182.263 2.825 30 50 AFEA biogenic,in-vitro [N-]=[N+]=Nc1ccccc1F 12505595 YOBOIKMFTLTNTR-UHFFFAOYSA-N 137.117 2.768 30 50 AFEA in-vitro C=C[C@]1(C)CC[C@@H](C(=C)C)O1 5195071 XIGFNCYVSHOLIF-VHSXEESVSA-N 152.237 2.686 30 50 AFEA endogenous,in-man CCC[C@]1(c2ccccc2)O[C@@H]1C#N 307751569 OKGDMFPQEDSHQA-VXGBXAGGSA-N 187.242 2.604 30 50 AFEA N#Cc1sc2ccccc2c1F 725378604 HYXBWVBQDDLXEM-UHFFFAOYSA-N 177.203 2.912 30 50 AFEA CC[P+](CC)(CC)CCC#N 4798862 GTVXYWZWKOPUDG-UHFFFAOYSA-N 172.232 2.977 30 50 AFEA SC12CC3CC(CC(C3)C1)C2 3888598 ADJJLNODXLXTIH-UHFFFAOYSA-N 168.305 2.885 30 50 AFEA in-vitro CC(C)=CC(=O)c1ccc(F)cc1 117873098 FFMUQNCYEDRADF-UHFFFAOYSA-N 178.206 2.975 30 50 AFEA in-vitro N#CCc1ccccc1C(F)(F)F 156999 QXDCZSJGEUSERL-UHFFFAOYSA-N 185.148 2.771 30 50 AFEA CCCCCCCC[N+](=O)[O-] 1666938 KLGHUFNKRIWCDQ-UHFFFAOYSA-N 159.229 2.624 30 50 AFEA in-vitro C=C(C)COCc1ccc(OC)cc1 1695145 GIHXAFIUXXGQID-UHFFFAOYSA-N 192.258 2.788 30 50 AFEA Cc1ccc(C(F)(F)F)cc1C#N 2382297 NKYUMNAHEJWIND-UHFFFAOYSA-N 185.148 2.886 30 50 AFEA C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216395335 BKQBARZJSFPMTA-FHUSYTEZSA-N 188.270 2.566 30 50 AFEA N#Cc1sccc1-c1cccnc1 259442524 NFIOZIXZZUQCBA-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA ON=C1C=CC2=CC=CC=C(C=C1)C2 34183724 GZGBWTJSKWDDDL-UHFFFAOYSA-N 185.226 2.755 30 50 AFEA C[Si](C)(C)C#Cc1ccc(C#N)cc1 169808365 WWNSLIBJQBBKKG-UHFFFAOYSA-N 199.329 2.787 30 50 AFEA in-vitro CCCCNc1ccccc1C#N 19921804 VJOGMKBPRFJBQC-UHFFFAOYSA-N 174.247 2.770 30 50 AFEA in-vitro Cc1c(F)ccc(C#N)c1Cl 38540316 IOKBJSAKTZEMBR-UHFFFAOYSA-N 169.586 2.659 30 50 AFEA in-vitro Cc1cc(C)c(Cl)c(C#N)c1 67794438 YZEIZGIJNWAODC-UHFFFAOYSA-N 165.623 2.829 30 50 AFEA C=C(C)C(CC)CC 1699404 HPHHYSWOBXEIRG-UHFFFAOYSA-N 112.216 2.999 30 50 AFEA N#Cc1ccc(-c2cccc(N)c2)cc1 2528936 FMVREQADBPVLTH-UHFFFAOYSA-N 194.237 2.807 30 50 AFEA in-vitro C[Si](C)(C)C#Cc1ccccc1 169744626 UZIXCCMXZQWTPB-UHFFFAOYSA-N 174.319 2.916 30 50 AFEA Cc1cc(Cl)sc1C#N 238521654 ACKKGJJYGZJZNR-UHFFFAOYSA-N 157.625 2.582 30 50 AFEA C=C(C)[C@H]1CC[C@@]2(C)O[C@@H]2C1 968287 CCEFMUBVSUDRLG-IVZWLZJFSA-N 152.237 2.520 30 50 AFEA endogenous,in-man N#Cc1ccccc1-c1ccc(C=O)o1 4313146 AXHWLBNYUIICMH-UHFFFAOYSA-N 197.193 2.631 30 50 AFEA in-vitro C=CCCc1cc(C)nc(C)c1 15782029 BESJOQNOGUNKSM-UHFFFAOYSA-N 161.248 2.817 30 50 AFEA N#Cc1ncccc1-c1ccc(F)cc1 47203950 LOZMHXYWGONKCM-UHFFFAOYSA-N 198.200 2.759 30 50 AFEA in-vitro N#CC1(c2ccccc2)CCC1 1714725 DHIDUDPFTZJPCQ-UHFFFAOYSA-N 157.216 2.632 30 50 AFEA in-vitro C=CCNCc1ccc(SC)cc1 8496851 DSVGQNPMYMLJMJ-UHFFFAOYSA-N 193.315 2.684 30 50 AFEA in-vitro Cc1c(F)cc(Cl)c(C#N)c1F 1857783618 DFCJCQVZPJNKIW-UHFFFAOYSA-N 187.576 2.798 30 50 AFEA CC(C)CNc1ccccc1C#N 19921426 VVPNLPFXYUZQSI-UHFFFAOYSA-N 174.247 2.626 30 50 AFEA in-vitro C#Cc1ccc(OC(F)(F)F)cc1 2243236 RWWGGRCLMVYXPM-UHFFFAOYSA-N 186.132 2.567 30 50 AFEA in-vitro CC1=CCCC(C)(C)[C@H]1C=O 5766995 ZVZRJSHOOULAGB-VIFPVBQESA-N 152.237 2.568 30 50 AFEA endogenous,in-man [N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1 17431071 CZZVSJPFJBUBDK-UHFFFAOYSA-N 164.124 2.537 30 50 AFEA in-vitro CCc1c(C)[nH]c(=S)c(C#N)c1C 62977 IMLGWNWCXQYTLB-UHFFFAOYSA-N 192.287 2.795 30 50 AFEA C#Cc1ccc(C(F)(F)F)cc1 2386378 XTKBMZQCDBHHKY-UHFFFAOYSA-N 170.133 2.687 30 50 AFEA in-vitro CCc1cc(C#N)ccc1Cl 67802857 CDEWCJIESNSKTG-UHFFFAOYSA-N 165.623 2.774 30 50 AFEA C=C(C)Cc1ccccc1 2027307 MXTNFIYGTWARIN-UHFFFAOYSA-N 132.206 2.805 30 50 AFEA F[C@H]1CC(F)(F)C(F)(F)C1(F)F 2518362 IDBYQQQHBYGLEQ-REOHCLBHSA-N 196.065 2.634 30 50 AFEA in-vitro Cc1c(F)cc(Cl)cc1C#N 79387451 LXWOEHXVCCYJFI-UHFFFAOYSA-N 169.586 2.659 30 50 AFEA N#Cc1cc(C#N)c(Cl)cc1Cl 139163845 WMRVCOCGHLAIED-UHFFFAOYSA-N 197.024 2.737 30 50 AFEA N#C[C@@H](SCc1ccco1)C1CC1 585118829 DHJYKUUZSMYVKX-SNVBAGLBSA-N 193.271 2.815 30 50 AFEA CCCC#CCCC 2039097 GZTNBKQTTZSQNS-UHFFFAOYSA-N 110.200 2.590 30 50 AFEA in-vitro C#CCOc1ccc(C(C)C)cc1 41634787 MIWUJFYTHHKISM-UHFFFAOYSA-N 174.243 2.822 30 50 AFEA CC1=CCCC(C)(C)[C@@H]1C=O 100046328 ZVZRJSHOOULAGB-SECBINFHSA-N 152.237 2.568 30 50 AFEA endogenous,in-man ON=Cc1c(Cl)cccc1Cl 254766820 YBSXDWIAUZOFFV-UHFFFAOYSA-N 190.029 2.802 30 50 AFEA N#Cc1ccc(-c2cccc(O)c2)cc1 731162 LYCMNMIPSJWQRL-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA O=C1C=C[C@@]2(CC=CCC2)CC1 1866028 WFZMDPXIOJHKJV-NSHDSACASA-N 162.232 2.632 30 50 AFEA SCc1cccc(CS)c1 409353 JSNABGZJVWSNOB-UHFFFAOYSA-N 170.302 2.546 30 50 AFEA C=CC[C@@H](O)CCCCC 1680041 NDUPBTSXOSZHON-SECBINFHSA-N 142.242 2.504 30 50 AFEA in-vitro C=C(CCO)[C@@H]1CC=C(C)CC1 2162333 KGQKYMFFMFUSOZ-LLVKDONJSA-N 166.264 2.671 30 50 AFEA CC(C)(C)Oc1ccc(C#N)cc1 2576149 WLWYCCYGVDZFMS-UHFFFAOYSA-N 175.231 2.736 30 50 AFEA in-vitro CCCCCC/C=C\C(=O)O 79979469 ADLXTJMPCFOTOO-FPLPWBNLSA-N 156.225 2.598 30 50 AFEA endogenous,in-man CCOC(=O)[C@](C#N)(CC)[C@H](C)CC 1719742 YARMEVONPLEIRI-KOLCDFICSA-N 197.278 2.516 30 50 AFEA in-vitro CC(C)(C)[C@@H]1CCCC[C@]12O[C@H]2C#N 306446870 VIPZZJXAIACYLX-NHCYSSNCSA-N 193.290 2.884 30 50 AFEA O=C[C@@H]1CCCC[C@@H]1CC(F)(F)F 1875389856 ZKVFUYJCVDAPPI-SFYZADRCSA-N 194.196 2.944 30 50 AFEA N#C[C@](F)(Cl)c1ccccc1 16159439 AJTCKIAIYHDWLF-MRVPVSSYSA-N 169.586 2.571 30 50 AFEA in-vitro CCCCCNc1ccc(C#N)nc1 131876487 XBCAASDGGXDXNO-UHFFFAOYSA-N 189.262 2.555 30 50 AFEA CC(C)(C)C1CCC2(CC1)O[C@@H]2C#N 225231655 HMSHWRGWUCRRAF-SQLBVSGCSA-N 193.290 2.884 30 50 AFEA CCCCCCCOC(C)=O 1672876 ZCZSIDMEHXZRLG-UHFFFAOYSA-N 158.241 2.520 30 50 AFEA endogenous,in-man C=C[C@@H]1CC[C@@H](C=C)[C@H](C)O1 101016089 MZKLBPGOWLRPRG-IVZWLZJFSA-N 152.237 2.542 30 50 AFEA C=CC[C@H](N)c1cccc(Cl)c1 42395119 BNOZYJCSAYGWOT-JTQLQIEISA-N 181.666 2.916 30 50 AFEA CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/O)C2 100011483 OVFDEGGJFJECAT-RZIOALPKSA-N 167.252 2.663 30 50 AFEA Fc1cc(Cl)ccc1CS 4244669 OVCDKLGNZSQXES-UHFFFAOYSA-N 176.643 2.909 30 50 AFEA O=CCCC1CCCCC1 1571239 RKFNAZGRJVNWEW-UHFFFAOYSA-N 140.226 2.546 30 50 AFEA in-vitro Cc1sc(C)c(CC#N)c1C 2512433 GVRRCQCZKOPGDZ-UHFFFAOYSA-N 165.261 2.739 30 50 AFEA in-vitro C=CCCC[S@@](=O)c1ccccc1 43214800 KFHFQHDAOIEWGY-ZDUSSCGKSA-N 194.299 2.760 30 50 AFEA C[C@@H](C#N)CC(=O)c1cccc(F)c1 43368240 FSCRDFFOKDRTJY-MRVPVSSYSA-N 191.205 2.558 30 50 AFEA in-vitro O/N=C1/CCC[C@H]2CCCC[C@@H]12 102315332 GRJRDRAWBRAMAO-YLARODJSSA-N 167.252 2.807 30 50 AFEA [N-]=[N+]=Nc1cccc(F)c1 12505577 MQFLRDDKIIPOFC-UHFFFAOYSA-N 137.117 2.768 30 50 AFEA CC[C@@H](C)c1nc2cc(C#N)ccc2[nH]1 67880268 IEMIGWPHOCREDN-MRVPVSSYSA-N 199.257 2.948 30 50 AFEA CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)C=C[C@@H]21 101053070 SAWXZOYGSOKPNE-QISWUMQESA-N 188.270 2.734 30 50 AFEA C=CCCCCC(C)(C)C(=O)O 2578835 ZYBZYDVRLQSWGG-UHFFFAOYSA-N 170.252 2.844 30 50 AFEA CC(C)COC1=CC(=O)[C@H](C)CCC1 43198614 KVXROTYNKCURFP-SNVBAGLBSA-N 196.290 2.932 30 50 AFEA C=CCCCC(C)(C)C(=O)OCC 168318895 QZENFFXGFBABAU-UHFFFAOYSA-N 184.279 2.932 30 50 AFEA CC[C@@](C)(C#N)c1ccccc1 3137096 ZYTRZWKPNXMMAD-NSHDSACASA-N 159.232 2.878 30 50 AFEA Cc1cccc(C#N)c1Br 28278339 RNHZLKDKPMISMY-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro CNc1ccc2cc(C#N)ccc2c1 146575718 FESRUIGOPFXGOB-UHFFFAOYSA-N 182.226 2.753 30 50 AFEA N#C[C@H](F)Sc1ccccc1 44069063 VAMSBCYZRBSCPJ-MRVPVSSYSA-N 167.208 2.598 30 50 AFEA in-vitro COc1cccc(C2(C#N)CCC2)c1 40448099 MFGRIOOSDBSHEH-UHFFFAOYSA-N 187.242 2.640 30 50 AFEA in-vitro CCC/N=C(\S)Nc1ccccc1 5421739 HZPCVTKJHKWEDX-UHFFFAOYSA-N 194.303 2.794 30 50 AFEA in-vitro CCC(C)(C)[C@@H]1CCC(=O)[C@@H](C=O)C1 725344343 UIWJZNXHSXSZQP-NXEZZACHSA-N 196.290 2.607 30 50 AFEA N#Cc1ccc(C(F)(F)F)cc1F 155280 JLTYVTXTSOYXMX-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro C=C(C)[C@H]1CC[C@@H](C)C(=O)C1 4099108 AZOCECCLWFDTAP-BDAKNGLRSA-N 152.237 2.568 30 50 AFEA endogenous,in-man C=C(C)CB1OC(C)(C)C(C)(C)O1 195939982 LLUSJINKGBXOIN-UHFFFAOYSA-N 182.072 2.655 30 50 AFEA C=CCCc1ccccc1 1692476 PBGVMIDTGGTBFS-UHFFFAOYSA-N 132.206 2.805 30 50 AFEA in-vitro C=CCc1cc(C)cnc1Cl 39961294 HGOYMTJUNQBUOW-UHFFFAOYSA-N 167.639 2.772 30 50 AFEA in-vitro C#CC[C@@H](CCCCCC)C(=O)O 5820552 DUQSBRQHALCSLC-JTQLQIEISA-N 182.263 2.681 30 50 AFEA in-vitro O/N=C/c1cc(Cl)ccc1Cl 2529972 PVWPZYDYIAOBOP-ONNFQVAWSA-N 190.029 2.802 30 50 AFEA C#CCOc1ccccc1C(C)C 41634749 HMKBYJULHOUFEH-UHFFFAOYSA-N 174.243 2.822 30 50 AFEA C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 247915987 BKQBARZJSFPMTA-MOLYVOAJSA-N 188.270 2.566 30 50 AFEA CC(C)=CCC[C@@H](C)CC=O 1531600 NEHNMFOYXAPHSD-SNVBAGLBSA-N 154.253 2.958 30 50 AFEA endogenous,in-man N#CC(C#N)c1cccc2ccccc12 2512261 JSYNLGSYUCZAGV-UHFFFAOYSA-N 192.221 2.971 30 50 AFEA CCCCCC[C@H](C)OC(=O)CC#N 5820529 UHQCFCZBVFECRZ-JTQLQIEISA-N 197.278 2.802 30 50 AFEA in-vitro Cc1ccc(-c2cccnc2C#N)cc1 34530771 XGQZPSFKHYKYCG-UHFFFAOYSA-N 194.237 2.929 30 50 AFEA in-vitro Cc1ccc(C#N)c(Br)c1 337338 JWCMJJIZYDCGTE-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro N#Cc1cc2ccccc2cc1C#N 389867 KNBYJRSSFXTESR-UHFFFAOYSA-N 178.194 2.583 30 50 AFEA CC(C)[C@@H]1CCC2=CC(=O)C[C@]21C 35822598 IIVNPYQVUWMOSA-NWDGAFQWSA-N 178.275 2.958 30 50 AFEA C#CC1CCN(Cc2ccccc2)CC1 137938544 TWTPXXZOWHPMKC-UHFFFAOYSA-N 199.297 2.532 30 50 AFEA CCCCCC/C=C/C(=O)O 1664874 ADLXTJMPCFOTOO-BQYQJAHWSA-N 156.225 2.598 30 50 AFEA biogenic,in-vitro C=CCn1c(=S)[nH]c2ccccc21 3888232 JTRIXERILCLYFM-UHFFFAOYSA-N 190.271 2.885 30 50 AFEA in-vitro N#Cc1cccc2cnc(Cl)cc12 238555970 GPFAFOKCDSBGKH-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA O=C1C=C[C@]2(CC=CCC2)CC1 2027672 WFZMDPXIOJHKJV-LLVKDONJSA-N 162.232 2.632 30 50 AFEA C=C[C@@]12CC[C@@H](C1)C(C)(C)C2=O 45071998 VXFFYPLGXMAHDT-GZMMTYOYSA-N 164.248 2.568 30 50 AFEA ON=C(Cl)c1ccccc1Cl 252586298 OXNDXWTURCMXJF-UHFFFAOYSA-N 190.029 2.715 30 50 AFEA Cc1cc(Br)ccc1C#N 1758063 LPEBMDFRIKYFCF-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro CC(=O)c1ccc(N=[N+]=[N-])cc1 22049344 HYRIDYFBEXCCIA-UHFFFAOYSA-N 161.164 2.831 30 50 AFEA in-vitro C#CCCCc1ccccc1 1680051 KOSORCNALVBYBP-UHFFFAOYSA-N 144.217 2.643 30 50 AFEA in-vitro CC1=C/C(=N\O)CC(C)(C)C1 16968740 ZJOPWRYFFJYLHJ-CSKARUKUSA-N 153.225 2.583 30 50 AFEA N#Cc1ccc(C2CCC(=O)CC2)cc1 21984638 XFRVACCGEKPJDI-UHFFFAOYSA-N 199.253 2.785 30 50 AFEA in-vitro N#CC1(c2cccs2)CCC1 44124806 QVSLZWVMJNTGTH-UHFFFAOYSA-N 163.245 2.693 30 50 AFEA N#Cc1cccc(F)c1C(F)(F)F 2382259 ZLFIVXFFYDWCNG-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro O/N=C1/CCc2cccc3cccc1c23 100707538 SISYPSBCTFXOQQ-OWBHPGMISA-N 197.237 2.964 30 50 AFEA Cc1cc(C)c(CC#N)cc1C 2528209 MSZOPWWSWGLPST-UHFFFAOYSA-N 159.232 2.678 30 50 AFEA in-vitro CC1=C(OCC(C)C)CC[C@@H](C)C1=O 36466946 MITGEWZMWAOSSK-SECBINFHSA-N 196.290 2.932 30 50 AFEA C=C(C)C1=NC(C)(C)C[C@@H](C)O1 40201 NXCYOVQRBLCDPD-MRVPVSSYSA-N 167.252 2.548 30 50 AFEA biogenic,in-vitro CC#Cc1cccc(Br)c1 95933656 DXYPQRPGSNUBFO-UHFFFAOYSA-N 195.059 2.821 30 50 AFEA CCCCC/C=C/C(C)=O 100004352 HDKLIZDXVUCLHQ-BQYQJAHWSA-N 140.226 2.712 30 50 AFEA biogenic,in-vitro C[C@@H](CS)CC(C)(C)C 5211639 QBYFFKSXZRCMQR-SSDOTTSWSA-N 146.299 2.989 30 50 AFEA in-vitro CC(C)(C)/N=C/C=N/C(C)(C)C 5350806 HACCVLBYBQLWMC-MKICQXMISA-N 168.284 2.725 30 50 AFEA N#CCCCCc1ccccc1 21996021 KCCRGNPICGXCCY-UHFFFAOYSA-N 159.232 2.923 30 50 AFEA N#CCc1cccc(Br)c1 409179 UUZYFBXKWIQKTF-UHFFFAOYSA-N 196.047 2.515 30 50 AFEA in-vitro N#CC#Cc1ccc(N=[N+]=[N-])cc1 257354836 BDLXITYEYYHQNK-UHFFFAOYSA-N 168.159 2.503 30 50 AFEA C[C@]12C3=C[C@@H]1c1ccc(C#N)cc1[C@@H]32 101051422 IPWWIPQBJXEEGO-KGYLQXTDSA-N 179.222 2.699 30 50 AFEA C=CCS[C@@H](C)CC 2166513 QLCUOCVKHIAUIL-ZETCQYMHSA-N 130.256 2.704 30 50 AFEA Cc1oc2ccccc2c1C#N 3185609 LHRLOFHRRDSXRJ-UHFFFAOYSA-N 157.172 2.613 30 50 AFEA C=CCCCC=C 2032782 GEAWFZNTIFJMHR-UHFFFAOYSA-N 96.173 2.529 30 50 AFEA CC(=O)[C@@H](C#N)c1ccc(Cl)cc1 257777 IPBZEJZUAZXNOS-SNVBAGLBSA-N 193.633 2.536 30 50 AFEA in-vitro C#CCCCCCC 2031607 UMIPWJGWASORKV-UHFFFAOYSA-N 110.200 2.590 30 50 AFEA C=C1CC[C@@]2(C(C)C)C[C@H]12 100079230 NDVASEGYNIMXJL-ZJUUUORDSA-N 136.238 2.999 30 50 AFEA biogenic,in-vitro CCCC1CCC2(CC1)O[C@@H]2C#N 306384190 BTLDCLVZDLRXLC-HSOILSAZSA-N 179.263 2.638 30 50 AFEA N#Cc1ccc(-c2ccccc2)cn1 528830 FOMAKWRPGGQFNG-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro CC(F)(F)[C@H](C#N)c1ccccc1 261262794 GEWJPQKGEWSBIN-SECBINFHSA-N 181.185 2.949 30 50 AFEA C#Cc1ccc2ccccc2c1 32098924 IZXPFTLEVNQLGD-UHFFFAOYSA-N 152.196 2.821 30 50 AFEA in-vitro C=C(CCO)CSc1ccccc1 45072207 XIBBMJGJQLOULI-UHFFFAOYSA-N 194.299 2.717 30 50 AFEA C=CCc1c(Cl)ncnc1Cl 32149942 PDLIUMXRLQCZRG-UHFFFAOYSA-N 189.045 2.512 30 50 AFEA in-vitro N#CCc1ccc(Br)cc1 164864 MFHFWRBXPQDZSA-UHFFFAOYSA-N 196.047 2.515 30 50 AFEA in-vitro SC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 2332241371 ADJJLNODXLXTIH-URIMCQPQSA-N 168.305 2.885 30 50 AFEA N#Cc1cccc(C23CC(C2)C3)c1 238585077 HRPUKIDHPOMTGI-UHFFFAOYSA-N 169.227 2.610 30 50 AFEA Oc1ccccc1C=Nc1ccccn1 254790483 DYOIUODXXXAPDU-UHFFFAOYSA-N 198.225 2.538 30 50 AFEA C#CCCCOCc1ccccc1 34567817 DKGGHTXWRQZICB-UHFFFAOYSA-N 174.243 2.617 30 50 AFEA CC(C)=CB1OC(C)(C)C(C)(C)O1 169746170 LWXHOCHDERDUID-UHFFFAOYSA-N 182.072 2.584 30 50 AFEA in-vitro C#Cc1ccc(N2CCCCC2)cc1 2513052 HSVTWKBBVMEXGW-UHFFFAOYSA-N 185.270 2.658 30 50 AFEA C=C1[C@@H](C(C)C)CC[C@]1(C)CO 43762416 BBVUJICPCDEFJP-GHMZBOCLSA-N 168.280 2.607 30 50 AFEA N#Cc1cc2cc[nH]c2cc1Cl 95828775 MRYYCCSCMQNXIG-UHFFFAOYSA-N 176.606 2.693 30 50 AFEA in-vitro CCNc1ccc2cc(C#N)ccc2n1 145221669 FXIZXJVSHGTULP-UHFFFAOYSA-N 197.241 2.538 30 50 AFEA C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 4097365 CCEFMUBVSUDRLG-BBBLOLIVSA-N 152.237 2.520 30 50 AFEA endogenous,in-man COc1cccc2ccc(C#N)cc12 39090128 UNAUZATZSATYMV-UHFFFAOYSA-N 183.210 2.720 30 50 AFEA C=C(C)CCC(=C)C 1712478 DSAYAFZWRDYBQY-UHFFFAOYSA-N 110.200 2.919 30 50 AFEA CC1(C)/C(=N/O)[C@]2(C)CC[C@H]1C2 12410202 POYGWXWGOBEMAT-BUTJVDRMSA-N 167.252 2.663 30 50 AFEA Cc1ccc(C#CBr)cc1 138144744 XINBRILTVYGCQV-UHFFFAOYSA-N 195.059 2.699 30 50 AFEA C#C[C@@](C)(O)CCCCCCC 1687055 XWEVMQJXCXXZPU-LLVKDONJSA-N 168.280 2.731 30 50 AFEA CC(=O)/C=C/c1ccc2ccccc2n1 12379248 ZFAXBDTVRSPYNB-SOFGYWHQSA-N 197.237 2.837 30 50 AFEA CCC[C@@H](C)Nc1ccc(C#N)nc1 149342660 XWUTXWXXCIQERY-SECBINFHSA-N 189.262 2.554 30 50 AFEA N#Cc1cc2nccc(Cl)c2s1 95708071 VIFGWQPBWFCZSX-UHFFFAOYSA-N 194.646 2.821 30 50 AFEA N#CC1(c2ccc(N)cc2)CCCC1 246418 GIBAIULVBOBDED-UHFFFAOYSA-N 186.258 2.604 30 50 AFEA N#Cc1ccc2ccccc2c1 1510099 AZKDTTQQTKDXLH-UHFFFAOYSA-N 153.184 2.711 30 50 AFEA in-vitro C=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@@H]21 253371792 CJBBUKCSNYALMD-RXGFPQBGSA-N 190.286 2.790 30 50 AFEA C=C(C)C[C@H](C)CC 2563457 PKVDGQHNRICJLA-MRVPVSSYSA-N 112.216 2.999 30 50 AFEA in-vitro CCCC(=O)c1ccc(C#N)cc1 49805098 LEGHUFUZIIWFIE-UHFFFAOYSA-N 173.215 2.541 30 50 AFEA CCCC=NNc1ccccc1 254868447 TVUBYAHAPNBNKY-UHFFFAOYSA-N 162.236 2.884 30 50 AFEA N#CC[C@H]1CCCC[C@@H]1CC#N 401637 FGLZWKOCMIRVFJ-NXEZZACHSA-N 162.236 2.620 30 50 AFEA COc1cccc(/C=N/C(C)C)c1 44122731 HKMBOQDDARZGHD-XYOKQWHBSA-N 177.247 2.523 30 50 AFEA CC(C)C(=O)C1=C(O)CCCC1 101772302 VIQPEEUQIGLKNQ-UHFFFAOYSA-N 168.236 2.598 30 50 AFEA C[Si](C)(C)C#Cc1cccc(O)c1 169982899 QCYIWHFDINMVLE-UHFFFAOYSA-N 190.318 2.621 30 50 AFEA CCCCCCCCC=O 1686990 GYHFUZHODSMOHU-UHFFFAOYSA-N 142.242 2.936 30 50 AFEA biogenic,in-man CC[C@H](C#N)c1ccccc1 3137142 IZPUPXNVRNBDSW-SECBINFHSA-N 145.205 2.704 30 50 AFEA C=C[C@]1(C)CC[C@H](C(=C)C)O1 1850669 XIGFNCYVSHOLIF-NXEZZACHSA-N 152.237 2.686 30 50 AFEA endogenous,in-man C[C@H]1CC[C@@H](C(C)(C)S)C(=O)C1 409328 RVOKNSFEAOYULQ-JGVFFNPUSA-N 186.320 2.700 30 50 AFEA endogenous,in-man C=CCc1cc(F)cc(F)c1 63457977 CQPIMIJDRWLFGV-UHFFFAOYSA-N 154.159 2.693 30 50 AFEA C=CCCCCC=C 1631213 XWJBRBSPAODJER-UHFFFAOYSA-N 110.200 2.919 30 50 AFEA C=C1CC[C@H](C(C)(C)C)C[C@H]1O 5354652 MKWJZCGGUSWUQL-VHSXEESVSA-N 168.280 2.750 30 50 AFEA CC1(C)OB(C2=CCCC2)OC1(C)C 169747315 JFTZVYKESKQING-UHFFFAOYSA-N 194.083 2.728 30 50 AFEA in-vitro O/N=C/c1cccc(Cl)c1Cl 118618 UDEADLUKAYYZNF-ONNFQVAWSA-N 190.029 2.802 30 50 AFEA in-vitro C=C(C)[C@@H](C)CC 1699519 LIMAEKMEXJTSNI-ZETCQYMHSA-N 98.189 2.609 30 50 AFEA in-vitro CCCCC(Cl)(Cl)C=O 2574863 RGTYYGDMHXSGLS-UHFFFAOYSA-N 169.051 2.549 30 50 AFEA CC(C)COc1ccc(F)cc1C#N 82522824 HWBANYPULSZIEV-UHFFFAOYSA-N 193.221 2.732 30 50 AFEA CCCC/N=C\c1ccccc1 100177140 IADUISXJUXDNFB-BENRWUELSA-N 161.248 2.906 30 50 AFEA ON=Cc1cccn1C1CCCCC1 244708331 KRTBJOFUIXSBCE-UHFFFAOYSA-N 192.262 2.801 30 50 AFEA C[Si](C)(C)C#Cc1ccsc1 169744490 XJUQFUWWPCIZRB-UHFFFAOYSA-N 180.348 2.977 30 50 AFEA in-vitro O=CCc1c(Cl)cccc1Cl 2581078 BBJCWAGQXDWRKB-UHFFFAOYSA-N 189.041 2.735 30 50 AFEA in-vitro CCCC[C@@H](CC)COC(=O)CC#N 2046660 ZNYBQVBNSXLZNI-SNVBAGLBSA-N 197.278 2.660 30 50 AFEA CC(=NO)c1oc2ccccc2c1C 254813885 LYXPVBXCEATBBO-UHFFFAOYSA-N 189.214 2.939 30 50 AFEA N#Cc1cnc(Cl)c2ccccc12 39401600 FMQOMPVZLLUVOD-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro C#Cc1cccc2ccccc12 2389333 MCZUXEWWARACSP-UHFFFAOYSA-N 152.196 2.821 30 50 AFEA N#Cc1cc(-c2ccccc2)ccn1 5421962 TXLINXBIWJYFNR-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA CC1=CC[C@H](CC=O)C1(C)C 1063075 OGCGGWYLHSJRFY-SECBINFHSA-N 152.237 2.568 30 50 AFEA endogenous,in-man C=CCC(C)(C)C(=O)CC 3132682 LYHOKLPEHBTETF-UHFFFAOYSA-N 140.226 2.568 30 50 AFEA N#CC1(c2cccc(Cl)c2)CC1 34494113 DHNLVTGCFXWYFU-UHFFFAOYSA-N 177.634 2.895 30 50 AFEA in-vitro Fc1cccc(Cl)c1CS 159402 TXFPTJWQPHMUEF-UHFFFAOYSA-N 176.643 2.909 30 50 AFEA ON=Cc1ccc(Cl)c(Cl)c1 252370120 ROBIUDOANJUDHD-UHFFFAOYSA-N 190.029 2.802 30 50 AFEA CC[C@H](O)CCC#Cc1ccccc1 2166075 IEGUXGAGXFFGIQ-ZDUSSCGKSA-N 188.270 2.589 30 50 AFEA C#Cc1c(Cl)cccc1Cl 98095392 MBZVWRBXABOVIF-UHFFFAOYSA-N 171.026 2.975 30 50 AFEA in-vitro N#Cc1cccc(C(F)(F)F)c1F 2600073 NMWOWGXPPBIZNH-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro CC(C)(C)C(=O)/C=C\c1ccncc1 5283875 DBVYOBSHXGTDLT-PLNGDYQASA-N 189.258 2.710 30 50 AFEA COc1ccccc1C1(C#N)CCC1 31773349 NGAKDLJHLFTSEU-UHFFFAOYSA-N 187.242 2.640 30 50 AFEA in-vitro CC/C(=N\O)c1ccc(Cl)cc1 57324261 JOHMPLNVDHNKFD-PKNBQFBNSA-N 183.638 2.928 30 50 AFEA CCCCCCC/C=C/C(=O)O 1691018 WXBXVVIUZANZAU-CMDGGOBGSA-N 170.252 2.988 30 50 AFEA endogenous,in-man C=CC[C@H]1C=C(C)C[C@H](CC=C)N1 2571746 BDKVHGIIDKMPBK-RYUDHWBXSA-N 177.291 2.815 30 50 AFEA in-vitro CCCCCCCc1nnc(N)s1 2896759 DMGBKQFAWIRSQG-UHFFFAOYSA-N 199.323 2.633 30 50 AFEA COc1cc2ccccc2cc1C#N 39627228 FFTOPFYRWFXMRB-UHFFFAOYSA-N 183.210 2.720 30 50 AFEA in-vitro C[C@H](CC=O)CC(C)(C)C 2037267 WTPYRCJDOZVZON-MRVPVSSYSA-N 142.242 2.648 30 50 AFEA endogenous,in-man N#Cc1ccc(-c2ccco2)cc1 2525627 ZCUXWFVAKYORDX-UHFFFAOYSA-N 169.183 2.818 30 50 AFEA biogenic C=CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@@H]12 253371790 CJBBUKCSNYALMD-NAWOPXAZSA-N 190.286 2.790 30 50 AFEA Cc1onc(-c2ccccc2)c1C#N 1020626 DVIXSNXCESPDIB-UHFFFAOYSA-N 184.198 2.522 30 50 AFEA C=CC(C)(C)CC 1699521 TXBZITDWMURSEF-UHFFFAOYSA-N 98.189 2.609 30 50 AFEA in-vitro C(=N/Cc1ccccc1)\c1cccnc1 12359679 DXDPRQLAIWIMDP-RVDMUPIBSA-N 196.253 2.701 30 50 AFEA C=C1C[C@H]1C[C@@H](O)CCCCC 3106387 NCXHXLRLYWFOIX-QWRGUYRKSA-N 168.280 2.894 30 50 AFEA CCC[C@]1(c2ccccc2)O[C@H]1C#N 307751567 OKGDMFPQEDSHQA-NWDGAFQWSA-N 187.242 2.604 30 50 AFEA CC1=C2C(=O)CC(C)(C)[C@H]2CC1 39236790 QQNCJUZOZNCZLI-QMMMGPOBSA-N 164.248 2.712 30 50 AFEA C=C1[C@H]2CC[C@@]1(C)C(=O)C[C@@H]2C 104311625 YAXNPHBCCNHFOM-OVYXKVPISA-N 164.248 2.568 30 50 AFEA N#C[C@@]12[C@H]3C=C[C@@H]1c1ccccc1[C@@H]32 216397426 NZGKIFRHOVPPLK-VOAKCMCISA-N 179.222 2.577 30 50 AFEA C[Si](C)(C)C#Cc1cccs1 169876896 OQUBLKNISPLGJP-UHFFFAOYSA-N 180.348 2.977 30 50 AFEA Cc1c(C(=O)CC#N)[nH]c2ccccc12 575447697 IXNFXCYLMFKEHP-UHFFFAOYSA-N 198.225 2.573 30 50 AFEA in-vitro CC(C)[C@@H]1CC[C@@]2(C)O[C@@H]2C1 100045556 WSHVHJSDSVPPIV-OPRDCNLKSA-N 154.253 2.600 30 50 AFEA C1=C[C@]23CCCC[C@]12C[C@@H]1O[C@H]1C3 104282254 GMNZGFNCUBDSHB-FIQHERPVSA-N 176.259 2.664 30 50 AFEA C#Cc1ccccc1OC(F)(F)F 2513053 QWFMOKRCLHCPSJ-UHFFFAOYSA-N 186.132 2.567 30 50 AFEA in-vitro CC1C[C@@H](C)C(=NO)[C@H](C)C1 45069090 MJTADTZOKMBSJM-SPDVFEMOSA-N 155.241 2.519 30 50 AFEA Cc1ccc2cc(C#N)oc2c1 20389933 QNWDSJROTITIJU-UHFFFAOYSA-N 157.172 2.613 30 50 AFEA in-vitro CCCCCCC[C@H](C)O 2031610 NGDNVOAEIVQRFH-VIFPVBQESA-N 144.258 2.728 30 50 AFEA endogenous,in-man Cc1cc2ccccn2c1CCC#N 3193703 KWZGLDBBROAPIP-UHFFFAOYSA-N 184.242 2.704 30 50 AFEA Oc1ccccc1/C=N/c1ccccn1 18059361 DYOIUODXXXAPDU-NTEUORMPSA-N 198.225 2.538 30 50 AFEA CCCCCC#CC(=O)CC 3122112 HQTBFCVXQBMDSW-UHFFFAOYSA-N 152.237 2.549 30 50 AFEA N#Cc1cccc(-c2cccc(O)c2)c1 731161 IYDCWWPOHIRIQG-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA CSc1ccc([C@@H](C)C=O)cc1 238420661 KKSNRLAEVQCFQS-QMMMGPOBSA-N 180.272 2.711 30 50 AFEA C[C@]1(c2ccccc2)C=CC(=O)CC1 2031996 NTASQMWLMVNJSS-ZDUSSCGKSA-N 186.254 2.863 30 50 AFEA in-vitro Cc1cc(Cl)c(C#N)cc1C 67794424 FUDLGFCTKXPGPK-UHFFFAOYSA-N 165.623 2.829 30 50 AFEA O=C[C@H]1CCC[C@@H](CC(F)(F)F)C1 1875390064 POQSUQMGJKUQJP-SFYZADRCSA-N 194.196 2.944 30 50 AFEA C=CCN(CC=C)C(=O)OC(C)(C)C 2379643 RRIPHUBKNVVTBM-UHFFFAOYSA-N 197.278 2.596 30 50 AFEA N#Cc1ncccc1-c1ccccc1 14982548 ZSNUPFREOOEHDI-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro C#CCN(CCCC)CCCC 19594765 XTEBRELWTGWYDE-UHFFFAOYSA-N 167.296 2.522 30 50 AFEA in-vitro C/C(=N\[S@](=O)C(C)(C)C)C(C)C 136724706 RDYKYUUGTHUYHS-OANVXVOSSA-N 189.324 2.566 30 50 AFEA C=C[C@H](CCO)Sc1ccccc1 34236083 XQHUIDDUFDVTJL-SNVBAGLBSA-N 194.299 2.716 30 50 AFEA [O-]/[N+](=C\c1ccco1)c1ccccc1 116162 WQJCQUFEPWCYAW-XFXZXTDPSA-N 187.198 2.541 30 50 AFEA S[C@@H]1CCCc2ccccc21 26515639 IYLBYXJQNPUFQJ-SNVBAGLBSA-N 164.273 2.994 30 50 AFEA in-vitro C[Si](C)(C)C#Cc1ccccc1C#N 169809539 OSJJQDZTHSMKBV-UHFFFAOYSA-N 199.329 2.787 30 50 AFEA in-vitro N#CCc1c[nH]c2cccc(Cl)c12 405227 GCFQUQOQJAOLHL-UHFFFAOYSA-N 190.633 2.887 30 50 AFEA in-vitro C=C(C)CC(C)C 1699520 LXQPBCHJNIOMQU-UHFFFAOYSA-N 98.189 2.609 30 50 AFEA in-vitro C=CC[C@@H](C(C)=O)c1ccccc1 4530165 PFVBEXIOMYJVLN-LBPRGKRZSA-N 174.243 2.935 30 50 AFEA N#CCc1ccccc1Br 157212 BVCOJESIQPNOIF-UHFFFAOYSA-N 196.047 2.515 30 50 AFEA in-vitro C#CCOc1ccc(CCC)cc1 53278350 REGMBNVLCUXCOR-UHFFFAOYSA-N 174.243 2.651 30 50 AFEA N#Cc1ccccc1-c1ccc(O)cc1 13840580 HBPAPDGVCPVONJ-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA C=CCCNc1ccccc1C(C)=O 225409778 SRIVHJNMHBGTME-UHFFFAOYSA-N 189.258 2.877 30 50 AFEA C=C[C@](C)(CCC=C(C)C)OC=O 1851023 JZOCDHMHLGUPFI-LLVKDONJSA-N 182.263 2.851 30 50 AFEA endogenous,in-man N/C(=N\c1ccccc1)c1ccccc1 12416758 MPYOKHFSBKUKPQ-UHFFFAOYSA-N 196.253 2.724 30 50 AFEA in-vitro Cc1cc(C#N)ccc1Cl 15446234 SQISNVXBYZWWBC-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro CC(C)(C)[C@@H]1CC[C@H]2O[C@H]2C1 238850484 BWERZOKUEPUTTM-HLTSFMKQSA-N 154.253 2.600 30 50 AFEA in-vitro C[C@@H]1CC[C@@]23C(=O)C=C[C@]2(C)CC[C@@H]13 71786205 LGSLWJIRMBQROG-RSLMWUCJSA-N 190.286 2.958 30 50 AFEA N#Cc1cc(Cl)cc(Cl)c1 159427 PUJSUOGJGIECFQ-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA CC(C)(C)[C@@H]1CCCC[C@@]12O[C@@H]2C#N 306446866 VIPZZJXAIACYLX-HOSYDEDBSA-N 193.290 2.884 30 50 AFEA N#CCC[C@H](C#N)c1ccccc1 39648661 LYTPUNLMBIYGAU-LLVKDONJSA-N 170.215 2.598 30 50 AFEA in-vitro [N-]=[N+]=N/C(=N/O)c1ccc(Cl)cc1 220693216 FPLPVIPCGOIOKS-YRNVUSSQSA-N 196.597 2.786 30 50 AFEA CC(C)(C)[C@@H]1CCCC[C@@]12O[C@H]2C#N 306446868 VIPZZJXAIACYLX-JBLDHEPKSA-N 193.290 2.884 30 50 AFEA Cc1ncc2c(c1C#N)[C@H](C)CCC2 5587311 XUOXBTQUAMVECG-MRVPVSSYSA-N 186.258 2.702 30 50 AFEA in-vitro N#CCc1ccc(Cl)c(F)c1 2527783 IDBYHCGSWMSFLY-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro N#Cc1cc(Cl)ccc1Cl 159768 LNGWRTKJZCBXGT-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA in-vitro O=CCCC1CCC(F)(F)CC1 1536104567 NJCINKXNRCAAFR-UHFFFAOYSA-N 176.206 2.791 30 50 AFEA C=CCOc1ccc(C)cc1 1615713 AROCNZZBLCAOPH-UHFFFAOYSA-N 148.205 2.560 30 50 AFEA in-vitro C=C[C@H]1CC=CCC1 8585901 BBDKZWKEPDTENS-QMMMGPOBSA-N 108.184 2.529 30 50 AFEA in-vitro Cc1ccc(Br)cc1C#N 12957281 WNVUTFDOGUGEIS-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro O=C1C=C[C@H](Cc2ccccc2)CC1 101052175 CMBMYOXQJBCPFT-LBPRGKRZSA-N 186.254 2.764 30 50 AFEA CCCC#C[Si](C)(C)C 169744012 CABCDUQQPBAHEE-UHFFFAOYSA-N 140.302 2.667 30 50 AFEA O=C[C@@H]1CC[C@H]2CCCC[C@H]2C1 250876874 UHTMZKTTWVWRNL-MXWKQRLJSA-N 166.264 2.792 30 50 AFEA N#CC12CC(c3ccccc3)(C1)C2 261292919 MKXLZMSGWPUXMP-UHFFFAOYSA-N 169.227 2.632 30 50 AFEA N#CCc1cccc(Cl)c1F 2382240 LJHVKGPLTKDUFW-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro C=C/C=C/[C@H](C)C=C 2149980 NDRUXLROLQGDNL-HYDMIIDASA-N 108.184 2.551 30 50 AFEA Fc1cc(F)c(CS)cc1F 4244671 QFBHRKDQSUTVIR-UHFFFAOYSA-N 178.178 2.534 30 50 AFEA C=C(C)C1CCC(C)(O)CC1 2040990 RUJPNZNXGCHGID-UHFFFAOYSA-N 154.253 2.504 30 50 AFEA endogenous,in-man CCC/N=C(/C)c1ccccc1O 17039953 YVFXJXHNKBAXQW-XFXZXTDPSA-N 177.247 2.611 30 50 AFEA N#CC1(c2ccccc2Cl)CC1 38482133 QZTBYZDCUXBPLS-UHFFFAOYSA-N 177.634 2.895 30 50 AFEA in-vitro O=C1C=C(O)c2cccc3cccc1c23 100081252 DXBYIIARRIMNFJ-UHFFFAOYSA-N 196.205 2.935 30 50 AFEA Fc1ccc(CS)cc1Cl 4244668 KHJVWPWNINSLFY-UHFFFAOYSA-N 176.643 2.909 30 50 AFEA C=CCc1ccc(F)cc1 57990049 NYFIDHXRJSCAOZ-UHFFFAOYSA-N 136.169 2.554 30 50 AFEA N#Cc1cc(F)cc2ccccc12 238615176 HFQXGDRROLQZHY-UHFFFAOYSA-N 171.174 2.851 30 50 AFEA CC(=O)/C=C(/C)Nc1ccccc1 17968690 JLTWHWBUKGOPLH-HJWRWDBZSA-N 175.231 2.591 30 50 AFEA C=CC[C@@H](N)c1c(F)cccc1F 78678229 LDYOVZPXGRWLIE-SECBINFHSA-N 183.201 2.541 30 50 AFEA C#Cc1cccc(Br)c1F 236212715 GEEFMWZLLUAJEC-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA C#C[Si](C)(C)C(C)(C)C 169743340 RTYNRTUKJVYEIE-UHFFFAOYSA-N 140.302 2.667 30 50 AFEA in-vitro O=C1C=Cc2cccc3c(O)ccc1c23 3080757 BESDIAJTHBDPFY-UHFFFAOYSA-N 196.205 2.755 30 50 AFEA CC(C)(C#N)c1ccc(F)c(F)c1 82046472 VDWLNFKRCLDVEX-UHFFFAOYSA-N 181.185 2.766 30 50 AFEA in-vitro C=C(C)CC(C)(O)CC(=C)C 2165854 METKJWMTLIYYIQ-UHFFFAOYSA-N 154.253 2.670 30 50 AFEA N#Cc1ccccc1-c1ccncc1 140533070 NMNCNJQHCKPAKI-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA C#Cc1cccc(OCC(C)C)c1 601014806 PUIKAUITERIZKP-UHFFFAOYSA-N 174.243 2.703 30 50 AFEA Cc1ccc(Cl)cc1C#N 2507890 HFBZPKYQUFLCEL-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA C[Si](C)(C)C1=CCCCC1=O 169837841 SXGCQSJRVVKTOH-UHFFFAOYSA-N 168.312 2.543 30 50 AFEA N#Cc1ccc(Cl)c(Cl)c1O 196600922 PKURWWNWSLXZHM-UHFFFAOYSA-N 188.013 2.571 30 50 AFEA CC1=CC(=O)[C@]2(C)[C@H](C)[C@H](C)[C@]12C 25625134 WBZGVUGBGNGWMQ-QCMRWSPLSA-N 178.275 2.814 30 50 AFEA N#CCSC(=S)c1ccccc1 86033199 SBFVXSRJTJHHPR-UHFFFAOYSA-N 193.296 2.619 30 50 AFEA C[C@@H](CC=O)CC(C)(C)C 1577725 WTPYRCJDOZVZON-QMMMGPOBSA-N 142.242 2.648 30 50 AFEA endogenous,in-man CCCCCCCC(OC)OC 1850785 BZOOCKAFKVYAOZ-UHFFFAOYSA-N 174.284 2.966 30 50 AFEA endogenous,in-man C=C(C)OCc1ccccc1 2527968 ZIFHFFOAEFKJJL-UHFFFAOYSA-N 148.205 2.737 30 50 AFEA in-vitro C#C[Si](CC)(CC)CC 169743310 FWSPXZXVNVQHIF-UHFFFAOYSA-N 140.302 2.667 30 50 AFEA in-vitro CC1(C)Cc2ccccc2C(CC#N)=N1 100544636 NTBNALGWUNJADN-UHFFFAOYSA-N 198.269 2.724 30 50 AFEA C=CB(OCCCC)OCCCC 169876976 JQKJEPJLCSCBGW-UHFFFAOYSA-N 184.088 2.833 30 50 AFEA in-vitro C=CCC#CCCCC 2579223 GCZWNQLPRSOVNI-UHFFFAOYSA-N 122.211 2.756 30 50 AFEA [N-]=[N+]=Nc1ccc(CCC(=O)O)cc1 15722188 RZYXFEOBOVVBLL-UHFFFAOYSA-N 191.190 2.646 30 50 AFEA in-vitro C=CCC#Cc1ccccc1 67736674 XFUQCDNMEJGDIV-UHFFFAOYSA-N 142.201 2.614 30 50 AFEA C=CC[C@H]1CC(=O)CCC1(C)C 36448049 ZMYNQXYJDCIINI-VIFPVBQESA-N 166.264 2.958 30 50 AFEA C=CCc1ccccc1C 1699435 SVIHJJUMPAUQNO-UHFFFAOYSA-N 132.206 2.724 30 50 AFEA C=C(CCO)[C@H]1CC=C(C)CC1 2162335 KGQKYMFFMFUSOZ-NSHDSACASA-N 166.264 2.671 30 50 AFEA C=CCNCc1ccccc1Cl 6855935 NIPYYZYFRCKOKL-UHFFFAOYSA-N 181.666 2.616 30 50 AFEA in-vitro ON=C1CCc2ccccc2[C@@H]2C[C@H]12 257345461 LZBDAMONDZSCJD-QWRGUYRKSA-N 187.242 2.567 30 50 AFEA CC(C)(C)Oc1cccc(/C=N/O)c1 149231405 XMTBLRYOFUXXPY-XYOKQWHBSA-N 193.246 2.672 30 50 AFEA C=CCOC(=O)Nc1ccc(C)cc1 2172143 NTQQLKZDWVPTPU-UHFFFAOYSA-N 191.230 2.730 30 50 AFEA CC1=CC(=O)[C@@H](C(C)C)CC1 14589006 YSTPAHQEHQSRJD-SECBINFHSA-N 152.237 2.568 30 50 AFEA endogenous,in-man CCCC#CCN(C(C)C)C(C)C 1666133 XRWOVFCDJJMDPS-UHFFFAOYSA-N 181.323 2.909 30 50 AFEA C=CC[C@@]12CCC=C1OCC2 34411442 WBRYUDKSKFXYOD-JTQLQIEISA-N 150.221 2.647 30 50 AFEA in-vitro CN(C)/C=N\c1ccc(Cl)cc1 100256602 ZPTXBCJETBDOAT-XFFZJAGNSA-N 182.654 2.561 30 50 AFEA C=C(C)[C@H]1CCC(C)=C1COC(C)=O 3995408 GXKRZVBZUUGUAL-LLVKDONJSA-N 194.274 2.852 30 50 AFEA N#Cc1cccc(-c2ccncc2)c1 6756502 OGSJPFDYGHOODD-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)C=C[C@@H]21 101053077 SAWXZOYGSOKPNE-XHSYRHOGSA-N 188.270 2.734 30 50 AFEA C=CCOC(=O)Nc1ccc(F)cc1 2147214 VGRPHVZJVTWLAO-UHFFFAOYSA-N 195.193 2.560 30 50 AFEA C=CC1(O)CCCCCCC1 5283030 WRSXHGHFNWOBER-UHFFFAOYSA-N 154.253 2.648 30 50 AFEA C=CCc1ccc(F)c(F)c1 63457976 HGVWMBUJTONIAG-UHFFFAOYSA-N 154.159 2.693 30 50 AFEA CC(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 82048781 WSHVHJSDSVPPIV-KXUCPTDWSA-N 154.253 2.600 30 50 AFEA C=CC(C)(C)NC(C)(C)CC 2389307 BMDISKTZXDELHS-UHFFFAOYSA-N 155.285 2.729 30 50 AFEA CCCCCC/C=C/CC(=O)O 2510098 CPVUNKGURQKKKX-BQYQJAHWSA-N 170.252 2.988 30 50 AFEA in-vitro C#Cc1ccc(OC2CCCC2)cc1 238006965 PHIQMKNKDWSPLC-UHFFFAOYSA-N 186.254 2.989 30 50 AFEA C=C[C@H](C)[C@H](C)CC 1674846 OWWRMMIWAOBBFK-JGVFFNPUSA-N 112.216 2.855 30 50 AFEA CCC(=O)/C=C/c1ccc(OC)cc1 1720167 SLDQOBRACOQXGE-QPJJXVBHSA-N 190.242 2.688 30 50 AFEA endogenous,in-man CCCCCCCCCC(=O)NC 2015299 OJNCCSNXHKTDGS-UHFFFAOYSA-N 185.311 2.873 30 50 AFEA CCCCOc1ccc(C#N)cc1 2584468 RRGQINKVTNAIBB-UHFFFAOYSA-N 175.231 2.737 30 50 AFEA in-vitro [N-]=[N+]=N/C(=N/O)c1ccccc1Cl 306834656 RQCDJYJBEXLGJW-YRNVUSSQSA-N 196.597 2.786 30 50 AFEA Cc1cc(C)c(C)c(CC#N)c1C 2528057 RGNMZRMZCWNPPU-UHFFFAOYSA-N 173.259 2.986 30 50 AFEA in-vitro N#Cc1cc(C(F)(F)F)ccc1F 4264917 LCLVMSCLLULGRY-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@H]1C=CC(=O)[C@H]21 101053079 SAWXZOYGSOKPNE-WTBMIXGQSA-N 188.270 2.734 30 50 AFEA Cc1cc(Cl)ccc1C#N 2507891 ZZAJFWXXFZTTLH-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro CC(C)(C)[C@@H]1CC[C@@H]2O[C@H]2C1 238850485 BWERZOKUEPUTTM-VGMNWLOBSA-N 154.253 2.600 30 50 AFEA in-vitro CC(=O)C1=CC[C@H]2[C@H](C1)C2(C)C 101083024 LUMKJGBZQFWASP-UWVGGRQHSA-N 164.248 2.568 30 50 AFEA C[C@@H](C#N)c1cn(C)c2ccccc12 34414118 JKHJNKXEFNBGAR-VIFPVBQESA-N 184.242 2.805 30 50 AFEA C#CC(C)(C)OCc1ccccc1 196116454 NFOVZBGHTJXSHF-UHFFFAOYSA-N 174.243 2.615 30 50 AFEA in-vitro N#Cc1ccc(Oc2ccccc2)nc1 110256 FBFTWRLLJHLPNJ-UHFFFAOYSA-N 196.209 2.746 30 50 AFEA in-vitro C=C(C)[C@H]1CC[C@H](C)[C@@H](NC)C1 44123823 YNRLAXGIZSJAKU-DCAQKATOSA-N 167.296 2.587 30 50 AFEA N#CCCC(=O)c1c[nH]c2ccccc12 37632723 WWYPGIJZZZOZDQ-UHFFFAOYSA-N 198.225 2.654 30 50 AFEA C=C[C@@H]1CC[C@H](C=C)[C@@H](C)O1 25624050 MZKLBPGOWLRPRG-KXUCPTDWSA-N 152.237 2.542 30 50 AFEA C#Cc1ccc2cc(OC)ccc2c1 2172212 PATPLTUFXUXNDY-UHFFFAOYSA-N 182.222 2.830 30 50 AFEA CCCC/N=C/c1ccccc1 18208525 IADUISXJUXDNFB-ZRDIBKRKSA-N 161.248 2.906 30 50 AFEA C[C@]12C3=C[C@H]1c1ccc(C#N)cc1[C@@H]32 45071461 IPWWIPQBJXEEGO-WCFLWFBJSA-N 179.222 2.699 30 50 AFEA Cc1ccc(C(C)(C)C#N)cc1 37934440 VCSBTPVGIGROGB-UHFFFAOYSA-N 159.232 2.796 30 50 AFEA in-vitro N#Cc1cccc(-c2ccc(O)cc2)c1 731160 DTNKYIRPORWHHR-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA C=C1CCOCC12[C@H]1C=C[C@H]2CC1 101037483 QFEDJFMCGYEPKS-QWRGUYRKSA-N 176.259 2.545 30 50 AFEA [O-]/[N+](=C/c1ccccc1)c1ccccc1 400554 ZEAUJQWDPKRESH-SDNWHVSQSA-N 197.237 2.948 30 50 AFEA C=CCc1c[nH]c2ncc(C)cc12 39961360 RYTAAURJINNOQG-UHFFFAOYSA-N 172.231 2.600 30 50 AFEA in-vitro N#Cc1ccc2c(c1)[C@H]1C=C[C@H]2C1 100937400 JYHOGTDMPYFPGQ-UWVGGRQHSA-N 167.211 2.699 30 50 AFEA C1C2CC3CC1CC([C@@H]1CO1)(C2)C3 19089972 PQZLOWONDMXBIN-CRCJWISWSA-N 178.275 2.602 30 50 AFEA in-vitro N#CC1(c2ccc(F)cc2)CCC1 34940533 GXRILDIAHADHNS-UHFFFAOYSA-N 175.206 2.771 30 50 AFEA in-vitro N#CCCc1ccccc1Cl 2163506 MMTXIUJWFHJGBA-UHFFFAOYSA-N 165.623 2.796 30 50 AFEA in-vitro C/C=C\CB1OC(C)(C)C(C)(C)O1 169746627 ARSSMJZIAKUXEW-SREVYHEPSA-N 182.072 2.655 30 50 AFEA in-vitro C[S+]=c1cc(C)sc(C)c1 4823187 QWEHGWJQDZZQDI-UHFFFAOYSA-N 171.310 2.609 30 50 AFEA C=C1CC[C@H]2C[C@@H]1C2(C)C 1530385 WTARULDDTDQWMU-IUCAKERBSA-N 136.238 2.999 30 50 AFEA endogenous,in-man O=CC1CC2(CCC(F)(F)CC2)C1 1875389926 PAJSTYKQCIRVBP-UHFFFAOYSA-N 188.217 2.791 30 50 AFEA Cc1cccc(C#Cc2ccccc2)n1 2581406 NEWKHUASLBMWRE-UHFFFAOYSA-N 193.249 2.790 30 50 AFEA in-vivo N#Cc1ccc(F)c(C(F)(F)F)c1 3880152 CQZQCORFYSSCFY-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro CC1=C(C)C[C@](C)(C=O)CC1 5457163 HPPUQZZCHCEJEW-SNVBAGLBSA-N 152.237 2.712 30 50 AFEA in-man O/N=C(\Cl)c1ccccc1Cl 5945736 OXNDXWTURCMXJF-YFHOEESVSA-N 190.029 2.715 30 50 AFEA in-vitro CC1=C(OCC(C)C)CC[C@H](C)C1=O 36466947 MITGEWZMWAOSSK-VIFPVBQESA-N 196.290 2.932 30 50 AFEA C[C@H](C#N)CC(=O)c1cccc(F)c1 43368239 FSCRDFFOKDRTJY-QMMMGPOBSA-N 191.205 2.558 30 50 AFEA in-vitro N#CCc1c(F)ccc(F)c1Cl 2382098 GXDOFQJKWADWAG-UHFFFAOYSA-N 187.576 2.684 30 50 AFEA in-vitro C/C(=N\O)c1c(C)[nH]c2ccccc12 100286651 JRQNNJQJEYZMRG-MDWZMJQESA-N 188.230 2.675 30 50 AFEA C#Cc1cc(F)ccc1Br 236150193 AOYQTHKVWSCVIP-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA C#Cc1ccc(C23CC(C2)C3)cc1 238009496 AIVCGOUYXRNLQH-UHFFFAOYSA-N 168.239 2.719 30 50 AFEA Cc1c(Cl)cccc1C#N 167183 FKFZTNLSUJCIMG-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro CO[C@@H](CCC#N)c1ccccc1 1693784 NBSOTRJRBXRKLZ-NSHDSACASA-N 175.231 2.678 30 50 AFEA in-vitro N#Cc1ccc(Cl)cc1Cl 60121 GRUHREVRSOOQJG-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA in-vitro CC[C@@H]1S[C@@H](C)C/C(=N\O)[C@@H]1C 12416544 YHVCTXUGBPVHTM-GSDMJLGASA-N 187.308 2.757 30 50 AFEA Cc1[nH]c2ccccc2c1C(=O)CC#N 90262 WUECABRAWUKURJ-UHFFFAOYSA-N 198.225 2.573 30 50 AFEA in-vitro CCOc1ccc(C#N)cc1Cl 12943682 XEOUAHORYSGJPD-UHFFFAOYSA-N 181.622 2.610 30 50 AFEA in-vitro CC1=CC(=O)[C@]2(C)[C@H](C)[C@@H](C)[C@]12C 25625126 WBZGVUGBGNGWMQ-LSKIRQOJSA-N 178.275 2.814 30 50 AFEA N#CCCSc1ccccc1 1577223 WKFMBEQIFSBLPI-UHFFFAOYSA-N 163.245 2.692 30 50 AFEA C=C[C@]1(C)CC(=O)[C@H]2C[C@H]1C2(C)C 101142428 UKOUVTROMKPGBE-UBHAPETDSA-N 178.275 2.814 30 50 AFEA CCCC[C@@H](CC)COC[C@@H]1CO1 1556924 BBBUAWSVILPJLL-GHMZBOCLSA-N 186.295 2.618 30 50 AFEA C#CCC#CCCCCC 2579228 PITHRTPWTQFONM-UHFFFAOYSA-N 134.222 2.593 30 50 AFEA N#C[C@@H](F)Sc1ccccc1 44069059 VAMSBCYZRBSCPJ-QMMMGPOBSA-N 167.208 2.598 30 50 AFEA in-vitro C=CCSc1cc(C)ccn1 215962788 ZJBRVMAGMHGHAK-UHFFFAOYSA-N 165.261 2.668 30 50 AFEA O=C[C@@H]1CCC[C@H](CC(F)(F)F)C1 1875390063 POQSUQMGJKUQJP-JGVFFNPUSA-N 194.196 2.944 30 50 AFEA O=C(/C=C/c1ccc[nH]1)c1ccccc1 4823267 IROAIBYOOAEFGE-CMDGGOBGSA-N 197.237 2.911 30 50 AFEA CC(C)(C)c1ccc(C#N)s1 171700 YFXQEAFEUHMKBR-UHFFFAOYSA-N 165.261 2.917 30 50 AFEA [N-]=[N+]=Nc1ccccc1 13950915 CTRLRINCMYICJO-UHFFFAOYSA-N 119.127 2.628 30 50 AFEA in-vitro CCc1ccc(/C(N=[N+]=[N-])=N/O)cc1 685939439 HFCXMWQQDLSOAL-XFXZXTDPSA-N 190.206 2.695 30 50 AFEA N#CCC(=O)c1ccc2c(c1)CCCC2 43215025 MMCQHIGQRVUVMS-UHFFFAOYSA-N 199.253 2.662 30 50 AFEA in-vitro C=CCC/C=C/C 1609489 ZGXMNEKDFYUNDQ-GQCTYLIASA-N 96.173 2.529 30 50 AFEA in-vitro N#CC1(c2ccccc2)CCC(=O)CC1 207096 GKXOABVSZWCJJK-UHFFFAOYSA-N 199.253 2.591 30 50 AFEA in-vitro CCCC[C@H](CC)COC[C@@H]1CO1 1556925 BBBUAWSVILPJLL-WDEREUQCSA-N 186.295 2.618 30 50 AFEA C#CC12CC3CC(CC(C3)C1)C2 66352040 KJNCIYYNPLWHDW-UHFFFAOYSA-N 160.260 2.836 30 50 AFEA in-vitro CC1(C)OB([C@H]2C=CCC2)OC1(C)C 196113077 HBTVEQYBMRCRCB-VIFPVBQESA-N 194.083 2.799 30 50 AFEA in-vitro Cc1cc(C#N)ccc1Br 4218223 SKXUZFJOLNNWIG-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro Cc1nccc(-c2ccccc2)c1C#N 5394129 ABIZYBUWUINJEP-UHFFFAOYSA-N 194.237 2.929 30 50 AFEA in-vitro CC[C@@H](O)CCC#Cc1ccccc1 2166076 IEGUXGAGXFFGIQ-CYBMUJFWSA-N 188.270 2.589 30 50 AFEA C/C(=N\N)c1ccc2ccccc2c1 5381385 ZWEVPZOYKOGJPF-NTEUORMPSA-N 184.242 2.523 30 50 AFEA Cc1cc(C#N)c(C)cc1Cl 67794658 OYYVQLONMLSVAG-UHFFFAOYSA-N 165.623 2.829 30 50 AFEA N#Cc1ccccc1NC1CCCC1 19921382 HQNZERYGSHXNGF-UHFFFAOYSA-N 186.258 2.913 30 50 AFEA in-vitro C=CC[C@H](N)c1ccc2ccccc2n1 63076003 RRVJLNBNCMPXAG-NSHDSACASA-N 198.269 2.811 30 50 AFEA C[Si](C)(C)C1(CC#N)CC1 169828807 UWULTWKJXCMKJF-UHFFFAOYSA-N 153.301 2.772 30 50 AFEA C#CCCCCCCC 2026709 OSSQSXOTMIGBCF-UHFFFAOYSA-N 124.227 2.980 30 50 AFEA in-vitro CC(C)(C)c1ccc(C#N)c(C#N)c1 396073 LOTMIRVNJTVTSU-UHFFFAOYSA-N 184.242 2.727 30 50 AFEA in-vitro CC(=O)/C=C/c1ccc(C)cc1 1624887 USXMUOFSQBSHGN-VMPITWQZSA-N 160.216 2.597 30 50 AFEA C=C1CC[C@]2(C(C)C)C[C@@H]12 100079229 NDVASEGYNIMXJL-VHSXEESVSA-N 136.238 2.999 30 50 AFEA biogenic,in-vitro N#Cc1csc2ccsc12 585656356 JKHVZSCXRIWZSA-UHFFFAOYSA-N 165.242 2.834 30 50 AFEA C=CCCCCCCC(=O)OC 32223285 PWAJIGUTWKGVLP-UHFFFAOYSA-N 170.252 2.686 30 50 AFEA C=CCc1cccc2c1OCCCO2 306517576 BFUAZHOUXFCUDP-UHFFFAOYSA-N 190.242 2.576 30 50 AFEA C=C1CC[C@@]2(C(C)C)C[C@@H]12 1599726 NDVASEGYNIMXJL-UWVGGRQHSA-N 136.238 2.999 30 50 AFEA endogenous,in-man CC(C)(C)C1CCC2(CC1)O[C@H]2C#N 225231620 HMSHWRGWUCRRAF-YZRBJQDESA-N 193.290 2.884 30 50 AFEA F[C@@H](CC(F)(F)F)C(F)(F)F 3593852 KPIWBTHJFIZHLS-REOHCLBHSA-N 184.054 2.839 30 50 AFEA in-vitro C[C@H]1C(B2OC(C)(C)C(C)(C)O2)[C@@H]1C 1857781678 SZJUFKBENNWZRD-HTQZYQBOSA-N 196.099 2.735 30 50 AFEA C#CC[C@H](CCCCCC)C(=O)O 1544239 DUQSBRQHALCSLC-SNVBAGLBSA-N 182.263 2.681 30 50 AFEA in-vitro CC1(c2ccccc2)C=CC(=O)C=C1 3132680 NRVYQWOHUGLXOW-UHFFFAOYSA-N 184.238 2.639 30 50 AFEA CCCCNC1=CC(=O)CC(C)(C)C1 13301780 RUPJSSMIJPRJDH-UHFFFAOYSA-N 195.306 2.649 30 50 AFEA CCC(C)(C)[C@@H]1CCC(=O)[C@H](C=O)C1 725344349 UIWJZNXHSXSZQP-VHSXEESVSA-N 196.290 2.607 30 50 AFEA C=CCCCCCCC(=O)O 2010892 AWQOXJOAQMCOED-UHFFFAOYSA-N 156.225 2.598 30 50 AFEA biogenic,in-vitro CCC(C)(C)[C@H]1CCC(=O)[C@@H](C=O)C1 725344351 UIWJZNXHSXSZQP-ZJUUUORDSA-N 196.290 2.607 30 50 AFEA C[C@H](O)[C@@H](C)CCC#C[Si](C)(C)C 169835891 PYLPKDYCXWFXLT-QWRGUYRKSA-N 198.382 2.664 30 50 AFEA C=CC[C@@H]1CC(=O)CCC1(C)C 36448050 ZMYNQXYJDCIINI-SECBINFHSA-N 166.264 2.958 30 50 AFEA CC[C@@]1(c2ccc(C)cc2)O[C@@H]1C#N 307297197 PKXCJIVQHBQPHW-NEPJUHHUSA-N 187.242 2.523 30 50 AFEA C=C(C)C(=O)N(C)c1ccccc1C 2160120 DTYCTOFQSUVVFC-UHFFFAOYSA-N 189.258 2.534 30 50 AFEA C=C1C[C@H]1C[C@H](O)CCCCC 3106388 NCXHXLRLYWFOIX-WDEREUQCSA-N 168.280 2.894 30 50 AFEA C=CCOc1cccc2cccnc12 4529680 IMKZWAWNHDVJLP-UHFFFAOYSA-N 185.226 2.800 30 50 AFEA CC#CCCCCC 66377766 QCQALVMFTWRCFI-UHFFFAOYSA-N 110.200 2.590 30 50 AFEA in-vitro COc1ccc(C#N)c2ccccc12 388334 FRCZUGOIGNQOID-UHFFFAOYSA-N 183.210 2.720 30 50 AFEA CC#CSc1ccc([N+](=O)[O-])cc1 2173119 LKXGJNUVKFXNCI-UHFFFAOYSA-N 193.227 2.668 30 50 AFEA CC(C)=NOC(=O)Nc1ccccc1 4015794 LATYTXGNKNKTDS-UHFFFAOYSA-N 192.218 2.631 30 50 AFEA CCCCCC/C(C)=N/O 14616810 GZRPVYSKBVDCBV-CMDGGOBGSA-N 143.230 2.807 30 50 AFEA C=C(C)[C@H]1CC[C@]2(C)O[C@H]2C1 1530739 CCEFMUBVSUDRLG-GUBZILKMSA-N 152.237 2.520 30 50 AFEA biogenic,in-vitro CCCCCCCS 59558639 VPIAKHNXCOTPAY-UHFFFAOYSA-N 132.272 2.887 30 50 AFEA endogenous,in-man CC1(C)OB(/C=C/C2CC2)OC1(C)C 169807762 FCWYPDPDAZGFRJ-BQYQJAHWSA-N 194.083 2.584 30 50 AFEA in-vitro CC(C)(C)/N=C/c1ccccc1 2584485 KFLSWDVYGSSZRX-FMIVXFBMSA-N 161.248 2.904 30 50 AFEA N#C[C@H]1CCCc2ccccc21 20281181 HMRIXHRQNXHLSL-SNVBAGLBSA-N 157.216 2.630 30 50 AFEA in-vitro C=CC[C@@H]1CCCC/C1=C\C(=O)O 31688722 WNBPHPPUTNLABS-NCXKZPMSSA-N 180.247 2.764 30 50 AFEA N#CC(C#N)c1ccc(Cl)c(F)c1 261508168 QELUXWDGOPODKO-UHFFFAOYSA-N 194.596 2.610 30 50 AFEA C[C@@]12CCCCC1=CC(=O)CC2 2045629 OHERZLWVBJCXOF-NSHDSACASA-N 164.248 2.856 30 50 AFEA COc1ccc(C#N)cc1C(C)(C)C 155490 GYGMKKVKBQKHEA-UHFFFAOYSA-N 189.258 2.864 30 50 AFEA C=C1C[C@@H]1COC(=O)C1=CCCCC1 6613752 FYJFYPHZFYLUTF-LLVKDONJSA-N 192.258 2.606 30 50 AFEA N#Cc1cc2c(cn1)[nH]c1ccccc12 95093111 RYLDZJANGRBUGW-UHFFFAOYSA-N 193.209 2.588 30 50 AFEA N#Cc1ccc(-c2ccc(F)cc2)cn1 8698542 KALUPEPKKYIXDT-UHFFFAOYSA-N 198.200 2.759 30 50 AFEA in-vitro CC(C)[C@H]1CC[C@@H](C)C/C1=N\O 17058999 XJKYDNDJFRDNHX-CMDNNSEDSA-N 169.268 2.909 30 50 AFEA C=CC[Si](C)(C)N(CC)CC 170162164 AGFVQXSUESKCTB-UHFFFAOYSA-N 171.360 2.719 30 50 AFEA N#C[C@H](SCc1ccco1)C1CC1 585118828 DHJYKUUZSMYVKX-JTQLQIEISA-N 193.271 2.815 30 50 AFEA ON=C1c2ccccc2-c2ccccc21 49755 CRNNFEKVPRFZKJ-UHFFFAOYSA-N 195.221 2.894 30 50 AFEA in-vitro CC(=O)C1=CC[C@@H]2[C@H](C1)C2(C)C 43199021 LUMKJGBZQFWASP-ZJUUUORDSA-N 164.248 2.568 30 50 AFEA Cc1ccccc1[C@H](C)C#N 37245477 IVECYRYHGLZMOS-SECBINFHSA-N 145.205 2.622 30 50 AFEA in-vitro C=C/C=C1\C=CC[C@@H](CC=C)N1 334163405 QYPNLDWBGJMBGD-CDCCAWJDSA-N 161.248 2.551 30 50 AFEA Cc1cc(C)cc(NCCC#N)c1 1606051 OQRDRTJKHFRBQU-UHFFFAOYSA-N 174.247 2.629 30 50 AFEA in-vitro Cc1cccc(-c2cccnc2C#N)c1 95495517 HRDGWFWKEXSJEW-UHFFFAOYSA-N 194.237 2.929 30 50 AFEA N#Cc1cccc(Cl)c1Cl 159430 OHDYZVVLNPXKDX-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA in-vitro F[C@H](CC(F)(F)F)C(F)(F)F 2243151 KPIWBTHJFIZHLS-UWTATZPHSA-N 184.054 2.839 30 50 AFEA in-vitro CC(C)C[C@H](N)c1cccc(C#N)c1 260801336 VQAQAONIJMWWKK-LBPRGKRZSA-N 188.274 2.604 30 50 AFEA N#C[C@H]1CCc2cccc(Cl)c21 238611360 RLNHDHLVDOIMLY-MRVPVSSYSA-N 177.634 2.893 30 50 AFEA CCC(=O)/C=C/c1ccc(C)cc1 2526181 OTTJJFYEUATJLN-CMDGGOBGSA-N 174.243 2.987 30 50 AFEA N#Cc1ccc(F)c2ccccc12 2560310 XQSGYYNFKIQWAC-UHFFFAOYSA-N 171.174 2.851 30 50 AFEA in-vitro N#C[C@@H](c1ccccc1)c1ccccn1 394671 CAXNYFPECZCGFK-LBPRGKRZSA-N 194.237 2.737 30 50 AFEA in-vitro CCCCCC[C@@H](C#N)C(=O)OCC 2578860 FYITURBQKNVCNJ-JTQLQIEISA-N 197.278 2.660 30 50 AFEA CCCC1CCC2(CC1)O[C@H]2C#N 306384191 BTLDCLVZDLRXLC-YVNMAJEFSA-N 179.263 2.638 30 50 AFEA Oc1ccc(C=Nc2ccccn2)cc1 254507334 KZYKNPLZPSHIHM-UHFFFAOYSA-N 198.225 2.538 30 50 AFEA C(#Cc1ccccc1)CN1CCCCC1 1240297 PJMAQEATSLLDCR-UHFFFAOYSA-N 199.297 2.524 30 50 AFEA CCCCCCCCC#CC(=O)OC 1565363 YPUZOJRRZPRXNV-UHFFFAOYSA-N 196.290 2.913 30 50 AFEA endogenous,in-man C=CCNc1nc2c(s1)CCCC2 3887959 KDHVJBSMFAZRHD-UHFFFAOYSA-N 194.303 2.620 30 50 AFEA in-vitro C=CCc1c[nH]c2ccccc12 22001192 UWJLKFQVYFDQEQ-UHFFFAOYSA-N 157.216 2.896 30 50 AFEA in-vitro N#Cc1ccc2ccc(Cl)nc2c1 114718092 KNONXCPOIPNUSV-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro C=C(C)CSCC(=C)C 2168387 VLDOLRVIUNSSSX-UHFFFAOYSA-N 142.267 2.872 30 50 AFEA in-vitro C=CC[C@H](N)c1cccc(F)c1F 95673217 HKAZTZVIDUPTOL-VIFPVBQESA-N 183.201 2.541 30 50 AFEA C=CCCC(=C)C 1693944 SLQMKNPIYMOEGB-UHFFFAOYSA-N 96.173 2.529 30 50 AFEA in-vitro N#CCCn1ccc2ccccc21 1768388 AQVTZBHZFUIILH-UHFFFAOYSA-N 170.215 2.555 30 50 AFEA N#Cc1c(Cl)ccc(O)c1Cl 2027155 JAIIUXZFGCEYAH-UHFFFAOYSA-N 188.013 2.571 30 50 AFEA CCn1c(C)c(C#N)c2ccccc21 11805035 GISWIGCXCMKUMW-UHFFFAOYSA-N 184.242 2.841 30 50 AFEA in-vitro CC1=CC(=O)[C@H](C(C)C)CC1 14589005 YSTPAHQEHQSRJD-VIFPVBQESA-N 152.237 2.568 30 50 AFEA endogenous,in-man [N-]=[N+]=Nc1ccc(F)cc1 36928124 VHFLTICYUZLEII-UHFFFAOYSA-N 137.117 2.768 30 50 AFEA in-vitro Cc1ccccc1-c1cccnc1C#N 95495516 SUWAGJIOIFSROJ-UHFFFAOYSA-N 194.237 2.929 30 50 AFEA in-vitro N#Cc1ccc(-c2ccc(N)cc2)cc1 246186 CPJQKNUJNWPAPH-UHFFFAOYSA-N 194.237 2.807 30 50 AFEA CCCCC(C)(C)C#N 33687867 LXVMQKREAPQFPN-UHFFFAOYSA-N 125.215 2.726 30 50 AFEA in-vitro C=C[C@@H](O)c1ccc(Cl)cc1 36404316 QSTZHLLETNRQPQ-SECBINFHSA-N 168.623 2.559 30 50 AFEA C=C[C@H](O)CCCCCCC 95620510 NSFWLHKFTGZFBP-JTQLQIEISA-N 156.269 2.894 30 50 AFEA endogenous,in-man CCCCCCCCOC=O 1597281 AVBRYQRTMPHARE-UHFFFAOYSA-N 158.241 2.520 30 50 AFEA endogenous,in-man C=C(C)C(=O)OCCCCCC 1608920 LNCPIMCVTKXXOY-UHFFFAOYSA-N 170.252 2.686 30 50 AFEA in-vitro N#Cc1sccc1-c1ccccn1 259416151 KWKYBBCWRLCECW-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA O=C(/C=C/c1ccco1)c1cccnc1 12417192 HTGZMQHTNOCVLZ-AATRIKPKSA-N 199.209 2.571 30 50 AFEA C=CC[C@]12CCC=C1OCC2 36404099 WBRYUDKSKFXYOD-SNVBAGLBSA-N 150.221 2.647 30 50 AFEA in-vitro CC(C)(C)Oc1ccccc1C#N 2576148 SLIMDAGKDWKYHH-UHFFFAOYSA-N 175.231 2.736 30 50 AFEA in-vitro C=CC[C@@H](N)c1ccc2ccccc2n1 63076004 RRVJLNBNCMPXAG-LLVKDONJSA-N 198.269 2.811 30 50 AFEA CC(C)[C@H](C#N)c1ccccc1 1695053 IAZOLAFPWWQXGU-NSHDSACASA-N 159.232 2.950 30 50 AFEA in-vitro FC1=CC(F)(F)C(F)(F)C1(F)F 71790210 AWDCOETZVBNIIV-UHFFFAOYSA-N 194.049 2.759 30 50 AFEA CC1(C)OB([C@@H]2C=CCC2)OC1(C)C 196113083 HBTVEQYBMRCRCB-SECBINFHSA-N 194.083 2.799 30 50 AFEA in-vitro CC1(C)C(=NO)[C@@]2(C)CC[C@H]1C2 1857790500 POYGWXWGOBEMAT-XVKPBYJWSA-N 167.252 2.663 30 50 AFEA C#CCOc1c(C)cc(C)cc1C 42012007 MRSSPPFSZRXOSP-UHFFFAOYSA-N 174.243 2.624 30 50 AFEA Cc1cc(CS)cc(CS)c1 4526642 HTACPLQRZCJHHI-UHFFFAOYSA-N 184.329 2.855 30 50 AFEA CC(/C=N/O)=C\c1ccccc1 4774794 WHHLYQWWJBGGCZ-BIZFVBGRSA-N 161.204 2.550 30 50 AFEA CC(C)(C)C#C[Si](C)(C)C 169840074 GKWFJPNWRGGCSB-UHFFFAOYSA-N 154.329 2.913 30 50 AFEA N#CC1(c2ccc(Cl)nc2)CCC1 95831195 ISMOOOHNYQPYDE-UHFFFAOYSA-N 192.649 2.680 30 50 AFEA in-vitro CCCCCCCCOCCCN 100064439 RDCAZFAKCIEASQ-UHFFFAOYSA-N 187.327 2.712 30 50 AFEA in-vitro CC(C)/N=C\c1ccccc1 100086713 GVDZNWFGNHAZCX-FLIBITNWSA-N 147.221 2.514 30 50 AFEA C=C[C@H](O)CCCCCC 1680040 DWUPJMHAPOQKGJ-VIFPVBQESA-N 142.242 2.504 30 50 AFEA endogenous,in-man O=C[C@H]1CCC[C@H](C(F)(F)F)C1 84325006 CRBMZTUNGPEXLG-BQBZGAKWSA-N 180.169 2.554 30 50 AFEA in-vitro N#Cc1ccc(-c2ccc(O)cc2)cc1 40881 ZRMIETZFPZGBEB-UHFFFAOYSA-N 195.221 2.931 30 50 AFEA biogenic,in-vitro CCCCCCCCNCCS 1730423 LFOQSNPZUHPCHH-UHFFFAOYSA-N 189.368 2.866 30 50 AFEA C#Cc1ccc(Br)c(F)c1 80440314 QOHNCCMVGZDALY-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA in-vitro C=C(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 2545304 CCEFMUBVSUDRLG-KXUCPTDWSA-N 152.237 2.520 30 50 AFEA endogenous,in-man C#Cc1cc(Br)ccc1F 80440327 RSXICCZXXOLXIG-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA in-vitro N#CCc1cc(Cl)c(F)cc1F 214504396 SZLMXGXTRBGVJV-UHFFFAOYSA-N 187.576 2.684 30 50 AFEA Cc1ccc(N=[N+]=[N-])cc1 13950917 YVXDRCDGBCOJHX-UHFFFAOYSA-N 133.154 2.937 30 50 AFEA in-vitro C=CCNCCSc1ccccc1 19094368 BGEHFVIOFPSTOL-UHFFFAOYSA-N 193.315 2.554 30 50 AFEA in-vitro C[C@H]1CC[C@@]23C(=O)C=C[C@]2(C)CC[C@@H]13 71786206 LGSLWJIRMBQROG-XRRVDJEJSA-N 190.286 2.958 30 50 AFEA C1=C[C@]23CCCC[C@]12C[C@@H]1O[C@@H]1C3 45070416 GMNZGFNCUBDSHB-IWDIQUIJSA-N 176.259 2.664 30 50 AFEA CCCCCCCC#N 1686986 YSIMAPNUZAVQER-UHFFFAOYSA-N 125.215 2.870 30 50 AFEA in-vitro C=C[C@@H](C)[C@@H](C)CC 1680034 OWWRMMIWAOBBFK-SFYZADRCSA-N 112.216 2.855 30 50 AFEA C=CCn1cc(C=O)c2ccccc21 308812 UFIVJAIYQNRQOK-UHFFFAOYSA-N 185.226 2.640 30 50 AFEA in-vitro C#Cc1ccc(CCC)cc1 2555808 UVFFOABHOIMLNB-UHFFFAOYSA-N 144.217 2.620 30 50 AFEA in-vitro CCC/N=C\c1ccccc1 18062468 DFROALYLRQTARX-LUAWRHEFSA-N 147.221 2.516 30 50 AFEA CCC#CCCCCC 2389878 SRRDSRCWRHKEKU-UHFFFAOYSA-N 124.227 2.980 30 50 AFEA in-vitro CC(F)(F)[C@@H](C#N)c1ccccc1 261262795 GEWJPQKGEWSBIN-VIFPVBQESA-N 181.185 2.949 30 50 AFEA CCCCCCCC(=O)OC 1666990 JGHZJRVDZXSNKQ-UHFFFAOYSA-N 158.241 2.520 30 50 AFEA endogenous,in-man C=CCC[Si](C)(C)C 169806166 QZGSLTWDWCYCME-UHFFFAOYSA-N 128.291 2.901 30 50 AFEA O=CC1CCC(CC(F)(F)F)CC1 1875389798 IGKMBNIVPLDVCI-UHFFFAOYSA-N 194.196 2.944 30 50 AFEA C=CCc1ccc(F)c(C)c1 63457986 IERUUNJQRMHGSC-UHFFFAOYSA-N 150.196 2.863 30 50 AFEA C[C@H](C#N)c1cn(C)c2ccccc12 34414120 JKHJNKXEFNBGAR-SECBINFHSA-N 184.242 2.805 30 50 AFEA C=CC(=O)c1c[nH]c2ccccc12 34474837 IHLIYUSIJSQAPY-UHFFFAOYSA-N 171.199 2.537 30 50 AFEA N#CCC1CCC(F)(F)CC1 95917690 YCPSRZKMHXVJDI-UHFFFAOYSA-N 159.179 2.726 30 50 AFEA CC1=CC(=O)[C@]2(C)[C@H](C)[C@H](C)[C@@]12C 4530505 WBZGVUGBGNGWMQ-SPFNVWMYSA-N 178.275 2.814 30 50 AFEA Fc1ccc(C#CBr)cc1 114980411 BRTJRZDQIBGKIH-UHFFFAOYSA-N 199.022 2.530 30 50 AFEA C=CCCCCCCCO 2569623 FKGFCVJJLGSFSB-UHFFFAOYSA-N 142.242 2.505 30 50 AFEA in-vitro O=C[C@@H]1CCC[C@H](C(F)(F)F)C1 84325007 CRBMZTUNGPEXLG-RQJHMYQMSA-N 180.169 2.554 30 50 AFEA in-vitro CC1(C)CCC(C)(C=O)CC1 117261140 HXVIIVYSWHVDGB-UHFFFAOYSA-N 154.253 2.792 30 50 AFEA O/N=C1/c2ccccc2C=C[C@@H]2C[C@@H]12 104928223 JUSPGVQXHBEXFV-UOARKACSSA-N 185.226 2.528 30 50 AFEA C=CCOc1nc2ccccc2s1 4948395 POKDXESJMHLJNV-UHFFFAOYSA-N 191.255 2.861 30 50 AFEA O=C1CCCC1=C1CCCC1 1694403 NYSYNXRPXJZYFY-UHFFFAOYSA-N 150.221 2.610 30 50 AFEA in-vitro CCCCCCCCP(=O)(O)O 2565967 NJGCRMAPOWGWMW-UHFFFAOYSA-N 194.211 2.525 30 50 AFEA N#Cc1ccc2nc(Cl)sc2c1 40434561 DHBTVASVKVLZBJ-UHFFFAOYSA-N 194.646 2.821 30 50 AFEA in-vitro CC(=O)C1=CC[C@H]2[C@@H](C1)C2(C)C 43199020 LUMKJGBZQFWASP-VHSXEESVSA-N 164.248 2.568 30 50 AFEA C=C1[C@H]2CC[C@@H](c3ccccc32)[C@@H]1O 104288233 MNZJXKJBOYUCQG-JIMOISOXSA-N 186.254 2.578 30 50 AFEA C=CCCC[S@](=O)c1ccccc1 43214801 KFHFQHDAOIEWGY-CYBMUJFWSA-N 194.299 2.760 30 50 AFEA CCc1cccc(CC)c1C#N 34593364 CJMUUZJMEHARSF-UHFFFAOYSA-N 159.232 2.683 30 50 AFEA CC[C@@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1 1857778856 KOKIOKRQOCRQHK-RKDXNWHRSA-N 196.099 2.879 30 50 AFEA C=C1CCCN(C(=O)OC(C)(C)C)C1 15042464 CENNZHRFKNCIBU-UHFFFAOYSA-N 197.278 2.574 30 50 AFEA in-vitro CCCCCC#CCCC(C)=O 3091483 QNOQFXFCKVUBSJ-UHFFFAOYSA-N 166.264 2.939 30 50 AFEA CC(C)(C)/C(=N/O)c1cccs1 109908 BREHMDQCJJBCOC-CSKARUKUSA-N 183.276 2.973 30 50 AFEA N#Cc1ccc(F)cc1C(F)(F)F 156225 LCCPQUYXMFXCAC-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro C[C@]12CCCCC1=CC(=O)CC2 4261970 OHERZLWVBJCXOF-LLVKDONJSA-N 164.248 2.856 30 50 AFEA Cc1ccc(NC(=S)C#N)c(C)c1 6486852 VXJOTHCLHPEXMQ-UHFFFAOYSA-N 190.271 2.566 30 50 AFEA N#Cc1cccc2c(Cl)ccnc12 95836433 OXKQMBHOOISBLS-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro CCCCCCCC(=O)OCC 1648316 YYZUSRORWSJGET-UHFFFAOYSA-N 172.268 2.910 30 50 AFEA endogenous,in-man Cc1ccccc1N=[N+]=[N-] 36666783 ZKGVLNVASIPVAU-UHFFFAOYSA-N 133.154 2.937 30 50 AFEA in-vitro C=C(CC)C[C@H]1C(=O)CC[C@H]1C 43762263 XYTMWVRTPANMCD-NXEZZACHSA-N 166.264 2.958 30 50 AFEA Cc1ccc(C(C)C)c(OCC=O)c1 3125060 QFPAJDPRWQLRAD-UHFFFAOYSA-N 192.258 2.696 30 50 AFEA N#Cc1ccc2ccnc(Cl)c2c1 82766579 KFJHRPRUORFITO-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro N#Cc1cc(Cl)c(O)cc1Cl 142967511 LIDUSYSXQFAHHK-UHFFFAOYSA-N 188.013 2.571 30 50 AFEA C=C1[C@H]2CC[C@@H](c3ccccc32)[C@H]1O 253599147 MNZJXKJBOYUCQG-ICCXJUOJSA-N 186.254 2.578 30 50 AFEA CCC[C@@]1(c2ccccc2)O[C@@H]1C#N 307751566 OKGDMFPQEDSHQA-NEPJUHHUSA-N 187.242 2.604 30 50 AFEA O=C(/C=C/Cl)c1ccccc1 2018673 MHZUGELJKUYWQA-VOTSOKGWSA-N 166.607 2.622 30 50 AFEA CC1=CCC(C)(C)CCC1=O 34518890 SPYMCUARMUIGSY-UHFFFAOYSA-N 152.237 2.712 30 50 AFEA CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)C=C[C@H]21 101053073 SAWXZOYGSOKPNE-DCJFZGGZSA-N 188.270 2.734 30 50 AFEA Cc1nc2cc(C#N)ccc2n1C(C)C 82589034 BOHCWBBJHYXQJQ-UHFFFAOYSA-N 199.257 2.797 30 50 AFEA in-vitro C=CC[C@H](N)c1ccccc1Cl 44138971 PTIDTACXPPQDAI-JTQLQIEISA-N 181.666 2.916 30 50 AFEA C=C(C)Cc1cccc(OC)c1O 71773013 MKHBCENESPOPCV-UHFFFAOYSA-N 178.231 2.519 30 50 AFEA C=C(C)OP(=O)(OCC)OCC 1558425 PSIRYXWQEOZQRA-UHFFFAOYSA-N 194.167 2.718 30 50 AFEA in-vitro C=C(C)[C@@H]1CC[C@@H](C)[C@H](OC(C)=O)C1 3861398 TUSIZTVSUSBSQI-YUSALJHKSA-N 196.290 2.930 30 50 AFEA endogenous,in-man CC(C)COC1=CC(=O)[C@@H](C)CCC1 43198615 KVXROTYNKCURFP-JTQLQIEISA-N 196.290 2.932 30 50 AFEA C=CCCCCCC[C@@H](C)O 139837663 JBAYWUMDFPCBDF-SNVBAGLBSA-N 156.269 2.894 30 50 AFEA in-vitro N#CC1(N2CCCCC2)CCCCC1 19618044 WWSAYKJWUZJLRT-UHFFFAOYSA-N 192.306 2.699 30 50 AFEA in-man [N-]=[N+]=N/C(=N/O)c1cccc(Cl)c1 306741144 UJAWYDOQOQQYDV-YRNVUSSQSA-N 196.597 2.786 30 50 AFEA Cc1cc(Cl)nc(Cl)c1C#N 81496 LSPMHHJCDSFAAY-UHFFFAOYSA-N 187.029 2.569 30 50 AFEA biogenic,in-vitro CCCCCCCCCN 1545435 FJDUDHYHRVPMJZ-UHFFFAOYSA-N 143.274 2.696 30 50 AFEA in-vitro Fc1c(Cl)cccc1CS 4244667 SOXZOCWUQRINNR-UHFFFAOYSA-N 176.643 2.909 30 50 AFEA CC/C=C/B1OC(C)(C)C(C)(C)O1 197964622 KILDQAGHULQJNI-BQYQJAHWSA-N 182.072 2.584 30 50 AFEA CC1=CC[C@H]2C[C@@H](C1=O)C2(C)C 45028096 KRNKACQVQHVZAH-IUCAKERBSA-N 164.248 2.568 30 50 AFEA C#CCCCCCO[C@H]1CCCCO1 32229721 WLPJTJJRPMDXJX-GFCCVEGCSA-N 196.290 2.723 30 50 AFEA Cc1ccc(-c2c[nH]nc2C)cc1C#N 725271864 JUKVYPDBXVLYBR-UHFFFAOYSA-N 197.241 2.565 30 50 AFEA CC(C)(C)C#CC(=O)C#CC(C)(C)C 2476039 KMTSPKJHYJTHDH-UHFFFAOYSA-N 190.286 2.655 30 50 AFEA Cc1c(CCC#N)c2ccccc2n1C 2495587 VZLZNOQRHINKJN-UHFFFAOYSA-N 198.269 2.943 30 50 AFEA CC(C)(Cl)C#C[Si](C)(C)C 195892769 WSSUODWANZMVMQ-UHFFFAOYSA-N 174.747 2.885 30 50 AFEA in-vitro CCCCCCC/C(=N/OC)OC 1772717756 RBBCCSCOVFKPQI-KHPPLWFESA-N 187.283 2.953 30 50 AFEA C#CCOc1ccc(C(C)(C)C)cc1 5355496 LCKMFILTJDWOQW-UHFFFAOYSA-N 188.270 2.996 30 50 AFEA in-vitro N#Cc1ccc(-c2ccccc2)nc1 12370168 OSRYUVXCTNUGRM-UHFFFAOYSA-N 180.210 2.620 30 50 AFEA in-vitro O/N=C(\c1ccccc1)c1ccco1 4798566 QVTOATOPMUKDLA-VAWYXSNFSA-N 187.198 2.506 30 50 AFEA C=C[C@]12CCC[C@@]1(C)C[C@@H](C)C(=O)O2 71786124 OTCXMOREVCAZSD-USWWRNFRSA-N 194.274 2.684 30 50 AFEA CC(C)C[C@@H](N)c1cccc(C#N)c1 260801334 VQAQAONIJMWWKK-GFCCVEGCSA-N 188.274 2.604 30 50 AFEA N#CCc1cc(Cl)ccc1F 2382088 QGPGNOMDUNQMJY-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro O=C(/C=C(\O)C(F)F)c1ccccc1 100708259 QOYJENNXYBSFPU-TWGQIWQCSA-N 198.168 2.576 30 50 AFEA C=C(C)[C@@H]1CC=C(C)[C@H](OC(C)=O)C1 404781 YTHRBOFHFYZBRJ-VXGBXAGGSA-N 194.274 2.851 30 50 AFEA endogenous,in-man C=CC[C@@H](N)c1cccc(F)c1F 95659999 HKAZTZVIDUPTOL-SECBINFHSA-N 183.201 2.541 30 50 AFEA O=C[C@@H]1C[C@H]1c1ccc(Cl)cc1 75422176 CVMYPHZJAWTPFF-WPRPVWTQSA-N 180.634 2.642 30 50 AFEA in-vitro Cc1cc(Br)cc(C#N)c1 15443881 JRGGBJGKQMUYOK-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA C#Cc1cc(F)cc(Br)c1 307456703 GDHUIPLPPXKXNP-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA C=CCc1cc(C=O)ccc1OCC 9260221 RXLZQLONVRGPEL-UHFFFAOYSA-N 190.242 2.626 30 50 AFEA in-vitro N#Cc1ccc2ccc(C#N)cc2c1 19798652 NNHXOKPHDUDDAK-UHFFFAOYSA-N 178.194 2.583 30 50 AFEA in-vitro O/N=C1/c2ccccc2C=C[C@@H]2C[C@H]12 104928214 JUSPGVQXHBEXFV-HKBRYTGKSA-N 185.226 2.528 30 50 AFEA C=C(C)C(C)(C)C 1699383 AUYRUAVCWOAHQN-UHFFFAOYSA-N 98.189 2.609 30 50 AFEA C=C(C)[C@H](CO)CC=C(C)C 1846610 CZVXBFUKBZRMKR-JTQLQIEISA-N 154.253 2.527 30 50 AFEA endogenous,in-man CC(=O)/C=C/c1c[nH]c2ccccc12 12363973 YJRJWAUDTYJBNF-VOTSOKGWSA-N 185.226 2.770 30 50 AFEA biogenic,in-vitro CC(C)[C@@H]1CC[C@@H](C)C/C1=N\O 17058995 XJKYDNDJFRDNHX-KKKOKTMOSA-N 169.268 2.909 30 50 AFEA C=C(C)[C@H]1CC[C@]2(C)O[C@@H]2C1 968289 CCEFMUBVSUDRLG-AEJSXWLSSA-N 152.237 2.520 30 50 AFEA endogenous,in-man C[C@H](C#N)c1ccccc1Cl 16697551 XOMXWBCHMZFRQX-SSDOTTSWSA-N 165.623 2.967 30 50 AFEA in-vitro C[C@@H]1CC[C@]23C(=O)C=C[C@]2(C)CC[C@@H]13 101141244 LGSLWJIRMBQROG-URBCHYCLSA-N 190.286 2.958 30 50 AFEA CC1C[C@H](C)C(=NO)[C@@H](C)C1 45069093 MJTADTZOKMBSJM-ALKRTJFJSA-N 155.241 2.519 30 50 AFEA N#CC[C@@H]1CCCC[C@H]1CC#N 401636 FGLZWKOCMIRVFJ-UWVGGRQHSA-N 162.236 2.620 30 50 AFEA O/N=C/c1cccc(C(F)(F)F)c1 4795568 GIONPAPDKZQLTK-LFYBBSHMSA-N 189.136 2.514 30 50 AFEA in-vitro C#CCCCC/C=C/C 71787033 FTCIHAWMNBGPPV-GQCTYLIASA-N 122.211 2.756 30 50 AFEA CC(C)c1ccc(C#N)cc1 2019441 YFDJCWXBKWRDPW-UHFFFAOYSA-N 145.205 2.682 30 50 AFEA C=CCNCc1ccc(Cl)cc1 6855872 MXLWFBBJEPONGS-UHFFFAOYSA-N 181.666 2.616 30 50 AFEA N#Cc1ccc2c(Cl)ccnc2c1 49582015 NFCSRTCOMSRFOC-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro CC[C@H](C)c1nc2cc(C#N)ccc2[nH]1 67880270 IEMIGWPHOCREDN-QMMMGPOBSA-N 199.257 2.948 30 50 AFEA CC(C)CC(CC(C)C)=NO 4984142 UCFRVQXGPJMWPG-UHFFFAOYSA-N 157.257 2.909 30 50 AFEA CC[C@@]1(c2ccc(C)cc2)O[C@H]1C#N 307297199 PKXCJIVQHBQPHW-RYUDHWBXSA-N 187.242 2.523 30 50 AFEA C[C@@]1(c2ccccc2)C=CC(=O)CC1 1769396 NTASQMWLMVNJSS-CYBMUJFWSA-N 186.254 2.863 30 50 AFEA in-vitro C(=Nc1ccccn1)c1ccccc1 254739442 GFPQOWWUXFPGPU-UHFFFAOYSA-N 182.226 2.832 30 50 AFEA CCc1ccc(Cl)c(C#N)c1 67794427 YCJWXXDZNGTZHB-UHFFFAOYSA-N 165.623 2.774 30 50 AFEA C[Si](C)(C)C#Cc1ccc(O)cc1 169982928 GCOHQMFWLBOIHL-UHFFFAOYSA-N 190.318 2.621 30 50 AFEA C=CCCCCCCCC(=O)O 1850646 KHAVLLBUVKBTBG-UHFFFAOYSA-N 170.252 2.988 30 50 AFEA endogenous,in-man FC(F)=C(F)C(F)(F)C(F)F 2530851 NUPBXTZOBYEVIR-UHFFFAOYSA-N 182.038 2.964 30 50 AFEA in-vitro N#Cc1ccc(C(F)(F)Cl)cc1 2540172 HMHWTRCQAAXYJB-UHFFFAOYSA-N 187.576 2.846 30 50 AFEA in-vitro Cc1ccc(OCCCS)cc1 22780360 VRCNBTBYTHLGNU-UHFFFAOYSA-N 182.288 2.694 30 50 AFEA C#Cc1ccc(CC(C)C)cc1 3091491 HKKHYMVLZLMRPQ-UHFFFAOYSA-N 158.244 2.866 30 50 AFEA C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 253591266 PNYMXTCUMGDHQQ-IZMFDJJNSA-N 182.266 2.963 30 50 AFEA O=C[C@H]1CCC[C@H](CC(F)(F)F)C1 1875390065 POQSUQMGJKUQJP-YUMQZZPRSA-N 194.196 2.944 30 50 AFEA C=C(C)Cc1ccc(O)cc1 5158314 OVBJIGPDFPHEJT-UHFFFAOYSA-N 148.205 2.511 30 50 AFEA CCN(CC)[C@H](C#N)c1ccccc1 19934053 MNUHBMWEFILMEW-GFCCVEGCSA-N 188.274 2.593 30 50 AFEA CCCCB1OC(C)(C)C(C)(C)O1 169744837 ZHBANXSNVFDSMK-UHFFFAOYSA-N 184.088 2.879 30 50 AFEA in-vitro N#Cc1ccc(NC2CCCC2)cc1 19950772 BIGJOYDBXGFEPA-UHFFFAOYSA-N 186.258 2.913 30 50 AFEA CC(=O)[C@H](C#N)c1ccc(Cl)cc1 257778 IPBZEJZUAZXNOS-JTQLQIEISA-N 193.633 2.536 30 50 AFEA in-vitro Cc1cccc(C#N)c1Cl 14989280 RBHUDDGPJRWBTF-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro C=C1CCCCC[C@@H]1C[N+](C)(C)C 71786348 HFSXDNGQEFTWSV-GFCCVEGCSA-N 182.331 2.829 30 50 AFEA CC1(C)CC(=O)C2=C1CCCC2 39236793 BDEIJJNYIYLEHO-UHFFFAOYSA-N 164.248 2.856 30 50 AFEA CC(C)=CC#C[Si](C)(C)C 169828647 PZIXIUDEUHTLLV-UHFFFAOYSA-N 152.313 2.833 30 50 AFEA CCCCCC[C@H](C#N)C(=O)OCC 1713999 FYITURBQKNVCNJ-SNVBAGLBSA-N 197.278 2.660 30 50 AFEA C1C2CC3CC1CC([C@H]1CO1)(C2)C3 19089975 PQZLOWONDMXBIN-LTMLNTECSA-N 178.275 2.602 30 50 AFEA in-vitro Cc1cccc(Br)c1C#N 59736591 AEQBTIZIDSFIGT-UHFFFAOYSA-N 196.047 2.629 30 50 AFEA in-vitro CCC/N=C/c1ccccc1 95617085 DFROALYLRQTARX-PKNBQFBNSA-N 147.221 2.516 30 50 AFEA in-vitro CCC/C=N/C(C)(C)C 138492884 IQQAQKRUBBGOPB-VQHVLOKHSA-N 127.231 2.656 30 50 AFEA SCc1ccc(CS)cc1 388282 IYPNRTQAOXLCQW-UHFFFAOYSA-N 170.302 2.546 30 50 AFEA N#CCc1cc(F)ccc1Cl 14628527 WBXORBHLIYATBL-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro O=C[C@@H]1CC[C@H]2CCCC[C@@H]2C1 144041562 UHTMZKTTWVWRNL-GMTAPVOTSA-N 166.264 2.792 30 50 AFEA CC(=NO)c1cccc(Cl)c1 252370118 REDNYMGXSZQBOU-UHFFFAOYSA-N 169.611 2.538 30 50 AFEA CCCCCCC[C@@H](C)O 1700007 NGDNVOAEIVQRFH-SECBINFHSA-N 144.258 2.728 30 50 AFEA endogenous,in-man C/C(Cl)=C1/C(=O)C[C@@H]2[C@@H]1C2(C)C 142866228 PIVAXPHVDXAIDO-LUXZRLIYSA-N 184.666 2.744 30 50 AFEA C=CCc1c(C)[nH]c2ccccc2c1=O 8723377 DFPJMRVOZFONNQ-UHFFFAOYSA-N 199.253 2.565 30 50 AFEA C/C(=N\O)c1ccc2c(c1)CCCC2 17310875 YHTRKKWEUHAGME-UKTHLTGXSA-N 189.258 2.764 30 50 AFEA O/N=C1/CCCSc2ccccc21 100302388 VFJJDUKSHZJVKP-LUAWRHEFSA-N 193.271 2.751 30 50 AFEA CCn1cc(C#N)c2ccccc21 107578 CSYGELDKHGSKMU-UHFFFAOYSA-N 170.215 2.533 30 50 AFEA in-vitro C=CCSc1ccccc1C(=O)O 1657326 HIRIQIRVZSKIBG-UHFFFAOYSA-N 194.255 2.663 30 50 AFEA in-vitro C=CCOC(=O)Nc1ccccc1C 2172118 ZJBBPZIFYVSNDM-UHFFFAOYSA-N 191.230 2.730 30 50 AFEA N#C[C@@](F)(Cl)c1ccccc1 16159437 AJTCKIAIYHDWLF-QMMMGPOBSA-N 169.586 2.571 30 50 AFEA in-vitro C=C(C)[C@@H]1CCC(C)=C1COC(C)=O 3995407 GXKRZVBZUUGUAL-NSHDSACASA-N 194.274 2.852 30 50 AFEA C=C(C)[C@@H]1CC[C@@H](C)[C@@H](OC(C)=O)C1 3861397 TUSIZTVSUSBSQI-JLLWLGSASA-N 196.290 2.930 30 50 AFEA endogenous,in-man CCCCCC#CCCC(=O)OC 3091489 VSUMMYQMNCUIRR-UHFFFAOYSA-N 182.263 2.523 30 50 AFEA CC(C)(C)c1ccc(OCC=O)cc1 3130528 MNRZECIRFMLTEY-UHFFFAOYSA-N 192.258 2.562 30 50 AFEA C=C1C[C@@H]2CC(C)(C)CC(=O)[C@H]12 71786931 ZPDIYQFBLUTZQV-PSASIEDQSA-N 164.248 2.568 30 50 AFEA C=C[C@@H]1CC[C@@H](C=C)[C@@H](C)O1 34566870 MZKLBPGOWLRPRG-OPRDCNLKSA-N 152.237 2.542 30 50 AFEA N/N=C1/C=Cc2cccc3cccc1c23 1693793 HPLDEWYDQJJTIC-QINSGFPZSA-N 194.237 2.529 30 50 AFEA N#CCc1ccc(F)cc1Cl 2560066 GSMCLMKFBYLWRP-UHFFFAOYSA-N 169.586 2.545 30 50 AFEA in-vitro O=C[C@H]1C[C@H]1c1ccc(Cl)cc1 75422174 CVMYPHZJAWTPFF-SCZZXKLOSA-N 180.634 2.642 30 50 AFEA in-vitro CCN(CC)[C@@H](C#N)c1ccccc1 19934051 MNUHBMWEFILMEW-LBPRGKRZSA-N 188.274 2.593 30 50 AFEA N#Cc1ccc2cc(C#N)ccc2c1 34484485 ZBFVJRBOKDTSMO-UHFFFAOYSA-N 178.194 2.583 30 50 AFEA CC(C)/C=C/B1OC(C)(C)C(C)(C)O1 196343201 MOLDCQXBYNONGT-BQYQJAHWSA-N 196.099 2.830 30 50 AFEA in-vitro CCCCCCCCCC(N)=O 1688114 TUTWLYPCGCUWQI-UHFFFAOYSA-N 171.284 2.612 30 50 AFEA in-vitro N#Cc1c[nH]c2ccc(Cl)cc12 26895388 KQMMMHWMPSFPSP-UHFFFAOYSA-N 176.606 2.693 30 50 AFEA Cc1cc(OC(C)C)ccc1C#N 71453545 FOSYSPNXIOMYOG-UHFFFAOYSA-N 175.231 2.654 30 50 AFEA CC[C@@H](C)/N=C/c1ccccc1O 17146978 CNLBASWVRWLFCV-YXYQAXARSA-N 177.247 2.610 30 50 AFEA CCC(=O)/C=C\c1ccc(C)cc1 25628173 OTTJJFYEUATJLN-HJWRWDBZSA-N 174.243 2.987 30 50 AFEA C[Si](C)(C)C#CC1CCC1 203590254 PEISDSNXGKACIU-UHFFFAOYSA-N 152.313 2.667 30 50 AFEA O=C[C@H]1C[C@@H]1c1ccc(Cl)cc1 75422175 CVMYPHZJAWTPFF-PSASIEDQSA-N 180.634 2.642 30 50 AFEA in-vitro C[Si](C)(C)C#Cc1ccccc1O 195963698 JMIUUJJPWNOMBJ-UHFFFAOYSA-N 190.318 2.621 30 50 AFEA in-vitro N#CCc1ccc(C(F)(F)F)cc1 1841309 QNKOCFJZJWOXDE-UHFFFAOYSA-N 185.148 2.771 30 50 AFEA in-vitro N#Cc1cc(Cl)c2occc2c1 96024944 PHWNDIUVRJWQNM-UHFFFAOYSA-N 177.590 2.958 30 50 AFEA in-vitro C[C@H](CC#N)COCc1ccccc1 88462691 ODWXJGOOONGCCG-LLVKDONJSA-N 189.258 2.753 30 50 AFEA C=C(CCC(=O)O)c1ccc(C)cc1 202295076 OYVNVMYCNAYJCX-UHFFFAOYSA-N 190.242 2.873 30 50 AFEA C=C[C@@H](C)C/C=C/C(C)(C)O 2386855 UPUNGXVJBANUDH-BNICOGTQSA-N 154.253 2.526 30 50 AFEA CC[C@@H](C#N)c1ccc(OC)cc1 4825334 FKHHHAOUKWMETF-VIFPVBQESA-N 175.231 2.712 30 50 AFEA C=C(Cl)CN(C)c1ccccc1 3106168 FYOLZAYIQMZLRN-UHFFFAOYSA-N 181.666 2.875 30 50 AFEA C=CCOCc1ccccc1F 40456672 OJAXCJFYXNVXMI-UHFFFAOYSA-N 166.195 2.528 30 50 AFEA in-vitro CCCCCCC[C@@H](F)[N+](=O)[O-] 306145763 PLDCNDDTGWJOMB-QMMMGPOBSA-N 177.219 2.919 30 50 AFEA Cc1ccc(C2(C#N)CC2)cc1 1873122 NMDIWHQRZLXXNV-UHFFFAOYSA-N 157.216 2.550 30 50 AFEA C=C(C)c1nnc(C2CC2)n1C1CC1 665177751 QWQFYHXGSSMQFH-UHFFFAOYSA-N 189.262 2.524 30 50 AFEA N#CCCCc1ccccc1F 84931536 MAGRXGJXJWRBQO-UHFFFAOYSA-N 163.195 2.672 30 50 AFEA CCC[C@H]1CC[C@H](C=O)CC1 307535696 OZKLOXFZSOVSRA-MGCOHNPYSA-N 154.253 2.792 30 50 AFEA CC(C)(C)c1cccc(C#N)c1 5355722 YDWBCSZHGGMJAB-UHFFFAOYSA-N 159.232 2.856 30 50 AFEA in-vitro COc1ccc(C2(C#N)CCC2)cc1 34940476 KKMVJOZLYNVVSK-UHFFFAOYSA-N 187.242 2.640 30 50 AFEA CCCCCC[C@@H](C)OC(=O)CC#N 2560253 UHQCFCZBVFECRZ-SNVBAGLBSA-N 197.278 2.802 30 50 AFEA in-vitro C=C1C[C@@H]1C[C@H](O)CCCCC 3106386 NCXHXLRLYWFOIX-GHMZBOCLSA-N 168.280 2.894 30 50 AFEA C=CCC(C)(C)[C@@H]1CCC(=O)C1 45071716 KRSPPZTZDFXLME-SECBINFHSA-N 166.264 2.958 30 50 AFEA N#Cc1c(N)sc2c1[C@H]1CC[C@H]2C1 158451204 MMGVXNCBGQVBRS-WDSKDSINSA-N 190.271 2.567 30 50 AFEA in-vitro CCC#CCCCC 2167276 UDEISTCPVNLKRJ-UHFFFAOYSA-N 110.200 2.590 30 50 AFEA C#Cc1cccc(F)c1Br 169795584 CMJAHIQGIILKEM-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA O=C[C@@H](c1ccccc1)C1CCC1 43214762 HRGRELLHQVYOLA-LBPRGKRZSA-N 174.243 2.769 30 50 AFEA N#Cc1cc(F)cc(C(F)(F)F)c1 2169770 AYNUKEDZAYOEGG-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro CCCCCCCC(C)=O 1653216 VKCYHJWLYTUGCC-UHFFFAOYSA-N 142.242 2.936 30 50 AFEA endogenous,in-man C[C@@H](CCC#C[Si](C)(C)C)[C@@H](C)O 169835888 PYLPKDYCXWFXLT-WDEREUQCSA-N 198.382 2.664 30 50 AFEA C=C(C)[C@H]1CC[C@H](C)C(=O)C1 4099110 AZOCECCLWFDTAP-IUCAKERBSA-N 152.237 2.568 30 50 AFEA endogenous,in-man CC1(C)OB(C23CC(C2)C3)OC1(C)C 585670005 VLUPSUNLCGSYAH-UHFFFAOYSA-N 194.083 2.633 30 50 AFEA OCCCCCCCCCS 43215017 FXFJFNVBVKPAPL-UHFFFAOYSA-N 176.325 2.639 30 50 AFEA CCCCCC=CC(C)=O 1857524430 HDKLIZDXVUCLHQ-UHFFFAOYSA-N 140.226 2.712 30 50 AFEA C/C(=C\C(=O)C(C)C)C(C)C 12410272 BHUQHYIULGGWLZ-RMKNXTFCSA-N 154.253 2.814 30 50 AFEA CCCC[C@H](CC)COC(=O)CC#N 1695952 ZNYBQVBNSXLZNI-JTQLQIEISA-N 197.278 2.660 30 50 AFEA CC(C)CCC[C@@]1(C)CO1 145534671 HSGWRPLUNQOJTK-VIFPVBQESA-N 142.242 2.602 30 50 AFEA C=CCCCCCC[C@H]1CO1 2569686 FCZHJHKCOZGQJZ-JTQLQIEISA-N 154.253 2.912 30 50 AFEA in-vitro CC(C)(C)B1OC(C)(C)C(C)(C)O1 169747509 ZQEPUUOQJIWIFJ-UHFFFAOYSA-N 184.088 2.879 30 50 AFEA in-vitro Cc1nc2cc(C#N)ccc2n1C1CC1 20159911 RYHGFVIXEXFHJP-UHFFFAOYSA-N 197.241 2.551 30 50 AFEA in-vitro Cc1ccc(CCS)s1 95729248 WEPLNJOWMUHSNE-UHFFFAOYSA-N 158.291 2.529 30 50 AFEA Cc1cc(C)c(C#[N+][O-])c(C)c1 4897000 ZILPALOUYKHPKI-UHFFFAOYSA-N 161.204 2.791 30 50 AFEA in-vitro CC(C)(CC#N)c1ccccc1 39189603 GDMNROWUYDCXRE-UHFFFAOYSA-N 159.232 2.878 30 50 AFEA CCC1=CC(=O)CC(C)(C)C1 39268976 BHWWOYJEWQVANZ-UHFFFAOYSA-N 152.237 2.712 30 50 AFEA Cn1c(N=[N+]=[N-])nc2ccccc21 31476584 UEBPHCPFYTWTGN-UHFFFAOYSA-N 173.179 2.515 30 50 AFEA C[Si](C)(C)C#CC#C[Si](C)(C)C 169746862 LBNVCJHJRYJVPK-UHFFFAOYSA-N 194.426 2.748 30 50 AFEA in-vitro C=CCn1c(C)nc2ccccc21 305687 NNUUOQHAQSBAPC-UHFFFAOYSA-N 172.231 2.531 30 50 AFEA N#CCSCc1ccc(F)cc1 15442481 ZEVPWWKORWMLIZ-UHFFFAOYSA-N 181.235 2.582 30 50 AFEA C=C1CCCCC[C@H]1C[N+](C)(C)C 71786347 HFSXDNGQEFTWSV-LBPRGKRZSA-N 182.331 2.829 30 50 AFEA C=C[C@@H](C=C(C)C)C(C)(C)O 2558009 JWGLVEFPXSKNBN-VIFPVBQESA-N 154.253 2.526 30 50 AFEA N#CCCCC(=O)c1ccccc1 1756662 CKJHYHAFFOQUKV-UHFFFAOYSA-N 173.215 2.563 30 50 AFEA CC(C)C1=CC[C@@H](C)CC1=O 6030726 OAYBZGPDRAMDNF-MRVPVSSYSA-N 152.237 2.568 30 50 AFEA C=CCC(C)(C)C1=CC(=O)CC1 45071720 YPBUXMQTCOWCNV-UHFFFAOYSA-N 164.248 2.878 30 50 AFEA CCOC(=O)[C@](C#N)(CC)[C@@H](C)CC 1719743 YARMEVONPLEIRI-ONGXEEELSA-N 197.278 2.516 30 50 AFEA in-vitro CC#CCCCCCCCCO 2528631 YSDWKSIWEWYTEF-UHFFFAOYSA-N 168.280 2.733 30 50 AFEA CC(C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 32161692 WSHVHJSDSVPPIV-BBBLOLIVSA-N 154.253 2.600 30 50 AFEA C=CCc1cccc(F)c1 63457987 YKMILTYKWQXCOC-UHFFFAOYSA-N 136.169 2.554 30 50 AFEA N#CCCNC1CCCCCCC1 2528053 PSEDZQTYVJRVRK-UHFFFAOYSA-N 180.295 2.603 30 50 AFEA in-vitro CCCCc1ccc(C#N)cc1 2169280 KGZNJCXNPLUEQS-UHFFFAOYSA-N 159.232 2.901 30 50 AFEA in-vitro Cc1cccc(N=[N+]=[N-])c1 31426691 WRMGCIOUNQGMSR-UHFFFAOYSA-N 133.154 2.937 30 50 AFEA in-vitro CCC[C@@H]1CCCC/C1=N\O 39017293 GIXYDHHWOAURIO-KGSKPCQNSA-N 155.241 2.807 30 50 AFEA CCCCCCCC=O 1529222 NUJGJRNETVAIRJ-UHFFFAOYSA-N 128.215 2.546 30 50 AFEA endogenous,in-man C#CCCCCCCCCCO 1841027 YUQZOUNRPZBQJK-UHFFFAOYSA-N 168.280 2.733 30 50 AFEA in-vitro C[C@@H]1CC[C@@H](C(C)(C)S)C(=O)C1 409329 RVOKNSFEAOYULQ-HTQZYQBOSA-N 186.320 2.700 30 50 AFEA endogenous,in-man C#CCCCCCCCCC(=O)O 2015667 OAOUTNMJEFWJPO-UHFFFAOYSA-N 182.263 2.825 30 50 AFEA biogenic,in-vitro CCCCCCCCN1CCCC1=O 2545315 WPPOGHDFAVQKLN-UHFFFAOYSA-N 197.322 2.969 30 50 AFEA CC1=C(OCC(C)C)CCCC1=O 5369625 GIAZBUMIVSZJNX-UHFFFAOYSA-N 182.263 2.686 30 50 AFEA C=CC[C@H](O)CCCCC 2164182 NDUPBTSXOSZHON-VIFPVBQESA-N 142.242 2.504 30 50 AFEA in-vitro C=CC(Cl)(Cl)Cl 2038769 VKEIPALYOJMDAC-UHFFFAOYSA-N 145.416 2.543 30 50 AFEA CCCCCC1=CCCC1=O 2077861 ILHZVKAXFCDFMT-UHFFFAOYSA-N 152.237 2.856 30 50 AFEA C=C(C)C=C(C)C 1713178 CMSUNVGIWAFNBG-UHFFFAOYSA-N 96.173 2.529 30 50 AFEA N#Cc1cnc2sccc2c1Cl 15042929 MATKYBWAJURSDT-UHFFFAOYSA-N 194.646 2.821 30 50 AFEA in-vitro CCCCCC/C=C\C(=O)OC 86047315 ZWNPUELCBZVMDA-HJWRWDBZSA-N 170.252 2.686 30 50 AFEA endogenous,in-man CC(C)(C)[C@@H]1CCCC[C@]12O[C@@H]2C#N 306446872 VIPZZJXAIACYLX-UMNHJUIQSA-N 193.290 2.884 30 50 AFEA Cc1cccc(C)c1NC(=S)C#N 398675 FVIWBDPRBBNAJR-UHFFFAOYSA-N 190.271 2.566 30 50 AFEA CC(C)(C)c1ccc(OCC#N)cc1 2510194 HZVAATCQZHQGJT-UHFFFAOYSA-N 189.258 2.886 30 50 AFEA in-vitro CC1=C(C)C[C@@](C)(C=O)CC1 5457154 HPPUQZZCHCEJEW-JTQLQIEISA-N 152.237 2.712 30 50 AFEA biogenic,in-man C=C(C)[C@H]1CC[C@@H](C)[C@@H](NC)C1 44123818 YNRLAXGIZSJAKU-VWYCJHECSA-N 167.296 2.587 30 50 AFEA C=C(C)C[Si](C)(C)C 169876765 OWVJMAKUWHECNI-UHFFFAOYSA-N 128.291 2.901 30 50 AFEA in-vitro CCC#CCN(C(C)C)C(C)C 1666132 ZRBOPLZSEMNPTI-UHFFFAOYSA-N 167.296 2.519 30 50 AFEA C=C[C@@]1(C)CC[C@H](C(=C)C)O1 1850666 XIGFNCYVSHOLIF-ZJUUUORDSA-N 152.237 2.686 30 50 AFEA endogenous,in-man N#Cc1cnc2cccc(Cl)c2c1 669371064 VKDJXCCKDOGUBC-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA N#CCc1ccc2ccccc2c1 967334 LPCWDVLDJVZIHA-UHFFFAOYSA-N 167.211 2.906 30 50 AFEA in-vitro O/N=C1/CCCCc2sccc21 5380433 IXIDLXSEAAKLNE-NTMALXAHSA-N 181.260 2.653 30 50 AFEA [N-]=[N+]=Nc1nc2ccccc2[nH]1 33373847 CFRSLTHRDZOACJ-UHFFFAOYSA-N 159.152 2.505 30 50 AFEA C/C=C/CON=C1CCCCC1 71774347 SWTIJLYGVJTPMU-NSCUHMNNSA-N 167.252 2.899 30 50 AFEA CCCCCCCCOC(C)=O 1694404 YLYBTZIQSIBWLI-UHFFFAOYSA-N 172.268 2.910 30 50 AFEA endogenous,in-man C=CCc1ccc(C)cc1 1699434 WAEOXIOXMKNFLQ-UHFFFAOYSA-N 132.206 2.724 30 50 AFEA CC[C@@H]1S[C@H](C)C/C(=N\O)[C@H]1C 5575476 YHVCTXUGBPVHTM-XHYYKMJSSA-N 187.308 2.757 30 50 AFEA C=CC[C@H]1Cc2ccccc2N1 1233446 TXWAXSBICZIIDB-JTQLQIEISA-N 159.232 2.599 30 50 AFEA CC/C=C\CCCCC=O 5227006 RTNPCOBSXBGDMO-ARJAWSKDSA-N 140.226 2.712 30 50 AFEA endogenous,in-man C=CC[C@@H](N)c1cccc(Cl)c1 42395123 BNOZYJCSAYGWOT-SNVBAGLBSA-N 181.666 2.916 30 50 AFEA CCCCCCCF 2031512 BITLXSQYFZTQGC-UHFFFAOYSA-N 118.195 2.926 30 50 AFEA Cc1ccc(C)n1-c1cccc(C#N)c1 10337346 NBJROBAUWGQJGQ-UHFFFAOYSA-N 196.253 2.966 30 50 AFEA N#CCSc1ccc(F)cc1F 2557529 PYIWAJKEBITMHT-UHFFFAOYSA-N 185.198 2.580 30 50 AFEA CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1C#N 216453545 OHWRGMHXQWAJAZ-ATZCPNFKSA-N 163.264 2.972 30 50 AFEA in-vitro CCC/C=N/Nc1ccccc1 4404160 TVUBYAHAPNBNKY-PKNBQFBNSA-N 162.236 2.884 30 50 AFEA N#Cc1cccnc1Oc1ccccc1 150807 KMQFYNLYTMIJPI-UHFFFAOYSA-N 196.209 2.746 30 50 AFEA in-vitro O=C[C@H]1CCCC[C@@H]1CC(F)(F)F 1875389854 ZKVFUYJCVDAPPI-HTQZYQBOSA-N 194.196 2.944 30 50 AFEA CCCCCCCCC(=O)OC 2039285 IJXHLVMUNBOGRR-UHFFFAOYSA-N 172.268 2.910 30 50 AFEA endogenous,in-man C#CCC1CCCCC1 2168566 UARFKZSJGDQRLF-UHFFFAOYSA-N 122.211 2.590 30 50 AFEA C=CCCCCCC[C@@H]1CO1 2539836 FCZHJHKCOZGQJZ-SNVBAGLBSA-N 154.253 2.912 30 50 AFEA in-vitro CC(=O)/C=C/c1cn(C)c2ccccc12 12379249 HCYQBFAGILCNRB-BQYQJAHWSA-N 199.253 2.781 30 50 AFEA in-vivo N#Cc1cc(C(F)F)ccc1F 143063253 ZUOWBZBLZCXHIY-UHFFFAOYSA-N 171.121 2.635 30 50 AFEA N#Cc1c(F)cccc1C(F)(F)F 155278 OGQYJDHTHFAPRN-UHFFFAOYSA-N 189.111 2.716 30 50 AFEA in-vitro CC1(C)OB(C=C2CCC2)OC1(C)C 306934075 GQOZRKQZVVCDSV-UHFFFAOYSA-N 194.083 2.728 30 50 AFEA N#Cc1sccc1-c1ccoc1 725246387 XXYBYZLBWMECQS-UHFFFAOYSA-N 175.212 2.880 30 50 AFEA N#CCSc1ccccc1Cl 19847602 INGICCIZKMERCT-UHFFFAOYSA-N 183.663 2.956 30 50 AFEA C=CC[C@@H](C)CC 1699387 SUWJESCICIOQHO-ZETCQYMHSA-N 98.189 2.609 30 50 AFEA in-vitro C=CCCc1ccc(C)o1 2518858 PEPQHSMPGPVAGT-UHFFFAOYSA-N 136.194 2.707 30 50 AFEA C=C[C@](C)(O)CCC=C(C)C 1529820 CDOSHBSSFJOMGT-JTQLQIEISA-N 154.253 2.670 30 50 AFEA endogenous,in-man CC1=C2C(=O)CC(C)(C)[C@@H]2CC1 39236789 QQNCJUZOZNCZLI-MRVPVSSYSA-N 164.248 2.712 30 50 AFEA C#CCCCC#Cc1ccccc1 71787029 AFPWUBOLSHOAKO-UHFFFAOYSA-N 168.239 2.842 30 50 AFEA N#Cc1ccc2c(Cl)nccc2c1 82766578 PEGDRHQYGZULLT-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro O=C1C=CCCCCCCC1 307807418 ZJVWSGLEWZZJFQ-UHFFFAOYSA-N 152.237 2.856 30 50 AFEA C=C(C)[C@@H]1CC[C@@]2(C)O[C@@H]2C1 100018516 CCEFMUBVSUDRLG-OPRDCNLKSA-N 152.237 2.520 30 50 AFEA endogenous,in-man CC(C)[C@]12C=CC(=O)C(C)(C)[C@@H]1C2 101143705 PQKBVQKGPZKNRW-JOYOIKCWSA-N 178.275 2.814 30 50 AFEA N#Cc1cccc(-c2ccc(N)cc2)c1 731156 CYKMHHNPZOCBKT-UHFFFAOYSA-N 194.237 2.807 30 50 AFEA in-vitro C=CCC(C)(C)C(=O)CCC(C)=O 45071712 OPDNONBPNDJXRB-UHFFFAOYSA-N 182.263 2.527 30 50 AFEA C=CCOc1cc(C)ccc1C 1587632 QWAGCIJITDEANI-UHFFFAOYSA-N 162.232 2.868 30 50 AFEA C#Cc1ccc(C#N)cc1C(F)(F)F 1857783645 IIWXMBCLKCFVOK-UHFFFAOYSA-N 195.143 2.558 30 50 AFEA C=C1C=C[C@@H]2C[C@@H]2CC1 71785536 PVXMNXKZWYCDMZ-BDAKNGLRSA-N 120.195 2.529 30 50 AFEA CSc1ccc(C(=O)CC#N)cc1 84906637 XPEZAVOWNYUZGL-UHFFFAOYSA-N 191.255 2.505 30 50 AFEA O/N=C(/Cl)c1ccc(Cl)cc1 4530426 JPBNMRDGFBFKLT-JXMROGBWSA-N 190.029 2.715 30 50 AFEA C#Cc1c(C)cc(C)cc1C 79069632 VBEPMNWLWNKUGJ-UHFFFAOYSA-N 144.217 2.593 30 50 AFEA O=C1C=C(c2ccccc2)CCC1 967227 DIELDZAPFMXAHA-UHFFFAOYSA-N 172.227 2.823 30 50 AFEA in-vitro CO/C(C)=N\[C@H]1C[C@H]1c1ccccc1 43761976 VLPYHMYUTDSDIA-UONHYXGFSA-N 189.258 2.607 30 50 AFEA SCCNC1CCCCCCC1 96027234 NWLOQGQRBIBIHL-UHFFFAOYSA-N 187.352 2.619 30 50 AFEA CC(=O)C1=CC[C@@H]2[C@@H](C1)C2(C)C 101083021 LUMKJGBZQFWASP-NXEZZACHSA-N 164.248 2.568 30 50 AFEA C[Si](C)(C)C#Cc1cccc(C#N)c1 169744463 QEZDMZVLNWSJSA-UHFFFAOYSA-N 199.329 2.787 30 50 AFEA in-vitro C=C(C)c1cc2c(cc1O)OC[C@@H]2C 393717 KWPQOKJUOVUJHE-QMMMGPOBSA-N 190.242 2.921 30 50 AFEA N#CCCCc1ccccc1 1577056 ICMVGKQFVMTRLB-UHFFFAOYSA-N 145.205 2.533 30 50 AFEA C=CC[C@@H](O)c1cccc(Cl)c1 15441122 BQKABKPZDICDKL-SNVBAGLBSA-N 182.650 2.950 30 50 AFEA N#CCc1cccc2ccccc12 1700216 OQRMWUNUKVUHQO-UHFFFAOYSA-N 167.211 2.906 30 50 AFEA in-vitro C=CCC1(CC=C)CCCCN1 4513129 VPCIEXIKGLCPRS-UHFFFAOYSA-N 165.280 2.651 30 50 AFEA in-vitro O=C1C=C(Oc2ccccc2)CCC1 5484635 GBSRFNJOYKWQBR-UHFFFAOYSA-N 188.226 2.702 30 50 AFEA N#Cc1ccc2cc(Cl)ccc2n1 62567441 HUEJYSXRUMFXCZ-UHFFFAOYSA-N 188.617 2.760 30 50 AFEA in-vitro C=CCC1(C(=O)OC(C)(C)C)CC1 114003051 IEGRERWWBGTPRK-UHFFFAOYSA-N 182.263 2.684 30 50 AFEA C=CCCB1OC(C)(C)C(C)(C)O1 169905178 RGCTUSLNTQXCHW-UHFFFAOYSA-N 182.072 2.655 30 50 AFEA in-vitro CCCCCCCCN(C)C 1691725 UQKAOOAFEFCDGT-UHFFFAOYSA-N 157.301 2.909 30 50 AFEA CO[C@H](CCC#N)c1ccccc1 2043710 NBSOTRJRBXRKLZ-LLVKDONJSA-N 175.231 2.678 30 50 AFEA in-vitro N#Cc1ccc2cc(F)ccc2c1 44831800 YVCTUSUDLMFLQB-UHFFFAOYSA-N 171.174 2.851 30 50 AFEA in-vitro CCC/C=C(/CC)C(C)=O 105961176 FWZCRSVKRMIWPD-CLFYSBASSA-N 140.226 2.712 30 50 AFEA N#Cc1c[nH]c(-c2ccccc2F)c1 113286624 ZDEFHFJZEDEKJO-UHFFFAOYSA-N 186.189 2.692 30 50 AFEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@H]21 253371791 CJBBUKCSNYALMD-NJMOYASZSA-N 190.286 2.790 30 50 AFEA N#Cc1cc2ccccc2s1 6118051 RCYHXESNWFYTCU-UHFFFAOYSA-N 159.213 2.773 30 50 AFEA in-vitro CCCCCCCC[n+]1ccn(C)c1 49757351 WXMVWUBWIHZLMQ-UHFFFAOYSA-N 195.330 2.673 30 50 AFEA in-vitro SCc1ccccc1CS 3843444 NNJWFWSBENPGEY-UHFFFAOYSA-N 170.302 2.546 30 50 AFEA C=CCOc1ccc(Cl)cc1C=O 3884017 GWIGVDNGOWNOJL-UHFFFAOYSA-N 196.633 2.717 30 50 AFEA in-vitro CCC[C@H]1CCCC/C1=N\O 39017294 GIXYDHHWOAURIO-VPOJCXOPSA-N 155.241 2.807 30 50 AFEA O/N=C1/CCC[C@@H]2CCCC[C@H]12 102315329 GRJRDRAWBRAMAO-UXOBFIJVSA-N 167.252 2.807 30 50 AFEA C#CC(=O)c1ccc(C(C)(C)C)cc1 168739345 SFRUVSDHWKYMHZ-UHFFFAOYSA-N 186.254 2.800 30 50 AFEA CC(C)(C)C(=NO)C(C)(C)C 2557077 BJXJCAMLWINIQS-UHFFFAOYSA-N 157.257 2.909 30 50 AFEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@H]12 105441887 CJBBUKCSNYALMD-QNWJLWSRSA-N 190.286 2.790 30 50 AFEA N#Cc1ncccc1Oc1ccccc1 38887028 TUYOTABFLYBHHW-UHFFFAOYSA-N 196.209 2.746 30 50 AFEA C[C@H]1C[C@H](C)C(=NO)[C@H](C)C1 254419893 MJTADTZOKMBSJM-WHUPJOBBSA-N 155.241 2.519 30 50 AFEA C[C@H](C#N)CSc1ccccc1 396241 UTJFJARVAOHQLA-SECBINFHSA-N 177.272 2.938 30 50 AFEA C[C@@H](C#N)CSc1ccccc1 396242 UTJFJARVAOHQLA-VIFPVBQESA-N 177.272 2.938 30 50 AFEA C=CCn1c(CC)nc2ccccc21 305692 PXRQCYVTTYXYOG-UHFFFAOYSA-N 186.258 2.785 30 50 AFEA Cc1cccc2c(CC#N)c[nH]c12 2539075 LLHXXGYXFMACFJ-UHFFFAOYSA-N 170.215 2.542 30 50 AFEA in-vitro CC(C)(C)Sc1cccnc1C#N 2528481 VOYCFYNBUBXWDL-UHFFFAOYSA-N 192.287 2.844 30 50 AFEA N#Cc1ccnc(-c2ccsc2)c1 215680667 FPRCAHHJRROFGN-UHFFFAOYSA-N 186.239 2.682 30 50 AFEA CC(C)=C1CC[C@@H](C)CC1=O 5735752 NZGWDASTMWDZIW-MRVPVSSYSA-N 152.237 2.712 30 50 AFEA endogenous,in-man CC(C)/N=C/c1ccccc1 18061682 GVDZNWFGNHAZCX-DHZHZOJOSA-N 147.221 2.514 30 50 AFEA CC(C)(C)c1ccc(C=NO)cc1 252370151 WVWXUAUBKHCCSV-UHFFFAOYSA-N 177.247 2.792 30 50 AFEA N#CCC1(CC#N)CCCCC1 71773674 SMTVFWGPOYNSPZ-UHFFFAOYSA-N 162.236 2.764 30 50 AFEA C=C[C@@H](CCO)Sc1ccccc1 34236082 XQHUIDDUFDVTJL-JTQLQIEISA-N 194.299 2.716 30 50 AFEA Cc1ccc(Cl)c(CC#N)c1F 2574985 CLBCEUZXYYSRHL-UHFFFAOYSA-N 183.613 2.854 30 50 AFEA in-vitro C=CCOC(=S)Nc1ccccc1 34160682 LQQGWLWUFQVGAB-UHFFFAOYSA-N 193.271 2.586 30 50 AFEA N#Cc1ccc2sc(Cl)nc2c1 45236089 DGJJTJCIKQHVHT-UHFFFAOYSA-N 194.646 2.821 30 50 AFEA in-vitro CC(C)=CCC[C@@H](C)C=O 1851029 YGFGZTXGYTUXBA-SECBINFHSA-N 140.226 2.568 30 50 AFEA endogenous,in-man SCc1cccc(Cl)c1 19421408 KDLSTBYZKATUIM-UHFFFAOYSA-N 158.653 2.770 30 50 AFEA [N-]=[N+]=Nc1cccc([N+](=O)[O-])c1 5428849 AMLBZFBNQYJIRI-UHFFFAOYSA-N 164.124 2.537 30 50 AFEA in-vitro N#C[C@]12[C@@H]3c4ccccc4[C@H]1C=C[C@H]32 104285727 NZGKIFRHOVPPLK-LPWJVIDDSA-N 179.222 2.577 30 50 AFEA C=CCB(OC(C)C)OC(C)C 195918296 LWPLTONTMJTRJL-UHFFFAOYSA-N 170.061 2.511 30 50 AFEA in-vitro C[C@@H](C#N)c1ccccc1Cl 16697549 XOMXWBCHMZFRQX-ZETCQYMHSA-N 165.623 2.967 30 50 AFEA in-vitro C/C=C/CB1OC(C)(C)C(C)(C)O1 169993985 ARSSMJZIAKUXEW-VOTSOKGWSA-N 182.072 2.655 30 50 AFEA CCCCCC/C=C/CO 1850444 NSSALFVIQPAIQK-BQYQJAHWSA-N 142.242 2.505 30 50 AFEA endogenous,in-man C=C(CCC)C(C)C 2169747 QOUCFWFZPKWYRE-UHFFFAOYSA-N 112.216 2.999 30 50 AFEA C#Cc1cccc(C(F)(F)F)c1 2565820 PAHXLHWOHJTWRU-UHFFFAOYSA-N 170.133 2.687 30 50 AFEA in-vitro CC(C)c1ccc(CC#N)cc1 5227270 RIPHZOPMCRSGSI-UHFFFAOYSA-N 159.232 2.876 30 50 AFEA in-vitro CCCCCCC/C=C\C(=O)O 32838971 WXBXVVIUZANZAU-HJWRWDBZSA-N 170.252 2.988 30 50 AFEA in-vitro Cc1cc(C(F)(F)F)ccc1C#N 88189893 RGABUAQUWGBFSG-UHFFFAOYSA-N 185.148 2.886 30 50 AFEA in-vitro C=CC[C@H](O)c1ccccc1Cl 404141 BFIIUQFVPDIOLQ-JTQLQIEISA-N 182.650 2.950 30 50 AFEA CC(C)CB1OC(C)(C)C(C)(C)O1 169936785 FHQMPOBQBLDZJE-UHFFFAOYSA-N 184.088 2.735 30 50 AFEA in-vitro F[C@@H]1CC(F)(F)C(F)(F)C1(F)F 66325881 IDBYQQQHBYGLEQ-UWTATZPHSA-N 196.065 2.634 30 50 AFEA in-vitro C=CCS[C@H](C)CC 1640025 QLCUOCVKHIAUIL-SSDOTTSWSA-N 130.256 2.704 30 50 AFEA C=C(C)[C@@H]1CC[C@H](C)[C@H](OC(C)=O)C1 3861399 TUSIZTVSUSBSQI-MVWJERBFSA-N 196.290 2.930 30 50 AFEA endogenous,in-man Fc1cccc(C#CBr)c1 139551799 LPNYMXANEKBJPR-UHFFFAOYSA-N 199.022 2.530 30 50 AFEA CC[C@@H](C#N)c1ccccc1 1640866 IZPUPXNVRNBDSW-VIFPVBQESA-N 145.205 2.704 30 50 AFEA O=CC1(c2ccccc2)CCCC1 38234381 KZCVVVIPPHGCOH-UHFFFAOYSA-N 174.243 2.697 30 50 AFEA in-vitro FC(F)Oc1ccc(CS)cc1 36533256 KXDMFMXSCCLTRB-UHFFFAOYSA-N 190.214 2.718 30 50 AFEA C=C(C)CNc1ccccc1 1701844 JCBGGIHYIHYKEX-UHFFFAOYSA-N 147.221 2.675 30 50 AFEA in-vitro N#Cc1ccc2c(c1)C1C=CC2C=C1 45027964 IGDCMFMYLSCNED-UHFFFAOYSA-N 179.222 2.865 30 50 AFEA CCCCn1cnc2cc(C#N)ccc21 95496043 CRDWQTFMKLJZAP-UHFFFAOYSA-N 199.257 2.708 30 50 AFEA C=CCc1c(F)cccc1F 148293447 CMPWTFUXUKMCAH-UHFFFAOYSA-N 154.159 2.693 30 50 AFEA C=CC[Si](C)(C)C 169743074 HYWCXWRMUZYRPH-UHFFFAOYSA-N 114.264 2.511 30 50 AFEA C[C@H](CS)CC(C)(C)C 5211295 QBYFFKSXZRCMQR-ZETCQYMHSA-N 146.299 2.989 30 50 AFEA in-vitro CC/C(C[C@@H](C)CC)=N\O 14591956 CBVWMGCJNPPAAR-MXMZYCHESA-N 143.230 2.663 30 50 AFEA N#CCCOc1ccc2ccoc2c1 5428881 JYTUBKIELZPPQI-UHFFFAOYSA-N 187.198 2.725 30 50 AFEA C=C(B1OC(C)(C)C(C)(C)O1)C(C)C 206183816 XVYCCSDQHPHPLY-UHFFFAOYSA-N 196.099 2.830 30 50 AFEA Cc1cc(C)c(CC#N)c(C)c1 1081501 SDKQOGSGNPGPRN-UHFFFAOYSA-N 159.232 2.678 30 50 AFEA in-vitro CC(C)[C@@H]1CC[C@H](C)C/C1=N\O 5368995 XJKYDNDJFRDNHX-IYORNCFKSA-N 169.268 2.909 30 50 AFEA C1CCCC[C@H]2O[C@H]2CCC1 12363304 AFCZSFUPWLSMSZ-AOOOYVTPSA-N 154.253 2.888 30 50 AFEA CCCCC#Cc1ccc(C(=O)O)o1 2383421 LXFGRCRCBLJJTD-UHFFFAOYSA-N 192.214 2.520 30 50 AFEA C=C(C)[C@H]1CC[C@@]2(C)O[C@H]2C1 6661395 CCEFMUBVSUDRLG-LPEHRKFASA-N 152.237 2.520 30 50 AFEA in-vitro C=C[C@@H](C)CCC 2026909 RITONZMLZWYPHW-SSDOTTSWSA-N 98.189 2.609 30 50 AFEA CC1(C)OB([C@@H]2CC23CC3)OC1(C)C 1772770349 PEFPSVKZCAZOTE-MRVPVSSYSA-N 194.083 2.633 30 50 AFEA CC1=CC=CC(C)(C)C/C1=N/O 102315301 LFGPYLOMOFFBBU-LUAWRHEFSA-N 165.236 2.749 30 50 AFEA Cc1cc(C)cc(OCCC#N)c1 1735929 FAMVYTPKIAGELT-UHFFFAOYSA-N 175.231 2.596 30 50 AFEA CCCc1ccc(C(=O)CC#N)cc1 2579777 KVXGLAIRWBFDBH-UHFFFAOYSA-N 187.242 2.735 30 50 AFEA in-vitro N#Cc1c[nH]c2cc(Cl)ccc12 26895372 HLDCXNREKOGGFC-UHFFFAOYSA-N 176.606 2.693 30 50 AFEA O=C1C=C[C@@H](Cc2ccccc2)CC1 36420201 CMBMYOXQJBCPFT-GFCCVEGCSA-N 186.254 2.764 30 50 AFEA CC1(C)OB(CC2CCC2)OC1(C)C 584623254 KAOGTTNKADLLPW-UHFFFAOYSA-N 196.099 2.879 30 50 AFEA CC(C)(C#N)CC(=O)c1ccccc1 401819 GKEHNCOONVIVNX-UHFFFAOYSA-N 187.242 2.809 30 50 AFEA Cc1cc(OCC#N)cc(C)c1Cl 4394470 BCBMYACILGOGRW-UHFFFAOYSA-N 195.649 2.859 30 50 AFEA in-vitro C[C@@H](CC=O)CCc1ccccc1 6036493 DFJMIMVMOIFPQG-LLVKDONJSA-N 176.259 2.844 30 50 AFEA C#Cc1ccc(-c2ccncc2)cc1 113198817 SRTDAMGILHTMNG-UHFFFAOYSA-N 179.222 2.730 30 50 AFEA Cc1cc(Cl)cc(C#N)c1 31829456 VQMCGWDQAVDACL-UHFFFAOYSA-N 151.596 2.520 30 50 AFEA in-vitro CC(/C=C/c1ccccc1)=N\O 12340251 OGVPVEBIPIJKEJ-MFDVASPDSA-N 161.204 2.550 30 50 AFEA C=C(B1OC(C)(C)C(C)(C)O1)C1CC1 204341242 DOGJSLVOGBGMJP-UHFFFAOYSA-N 194.083 2.584 30 50 AFEA N#Cc1cccc2c3c([nH]c12)CCC3 669371577 HPNXQWCWQODQHT-UHFFFAOYSA-N 182.226 2.528 30 50 AFEA C=CCOC(=O)CCCCCC 1577282 SJWKGDGUQTWDRV-UHFFFAOYSA-N 170.252 2.686 30 50 AFEA endogenous,in-man N#CCSc1cccc(Cl)c1 35854982 GHHDWNWISOJDOK-UHFFFAOYSA-N 183.663 2.956 30 50 AFEA in-vitro N#Cc1ccc(C(F)(F)F)cc1 164419 DRNJIKRLQJRKMM-UHFFFAOYSA-N 171.121 2.577 30 50 AFEA CCCC[C@H](CC)COC[C@H]1CO1 1556923 BBBUAWSVILPJLL-QWRGUYRKSA-N 186.295 2.618 30 50 AFEA Cc1cccc(NC(=S)C#N)c1C 398676 SCZTXWNFTJWCSA-UHFFFAOYSA-N 190.271 2.566 30 50 AFEA C=CCC1CCCC1 1699537 NHIDGVQVYHCGEK-UHFFFAOYSA-N 110.200 2.753 30 50 AFEA in-vitro C[Si](C)(C)C#Cc1ccoc1 169877116 YTKPUDNQUBDSHF-UHFFFAOYSA-N 164.280 2.509 30 50 AFEA in-vitro C1CCCC[C@H]2O[C@@H]2CCC1 4760093 AFCZSFUPWLSMSZ-NXEZZACHSA-N 154.253 2.888 30 50 AFEA CC(=O)CC(C)=Nc1ccccc1 242538920 JHTINWQRILLZLO-UHFFFAOYSA-N 175.231 2.758 30 50 AFEA CCC(=O)/C=C/c1ccccc1 1639878 LVGUHATVVHIJET-CMDGGOBGSA-N 160.216 2.679 30 50 AFEA C=CCC(C)(C)C 1699384 KLCNJIQZXOQYTE-UHFFFAOYSA-N 98.189 2.609 30 50 AFEA in-vitro CCCCSC1=CC(=O)CC1 45071516 XCLIVLGSQKVRRW-UHFFFAOYSA-N 170.277 2.767 30 50 AFEA C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1 1807060 BDKVHGIIDKMPBK-VXGBXAGGSA-N 177.291 2.815 30 50 AFEA C=CC[C@H]1CC(C)=C[C@@H](CC=C)N1 4141404 BDKVHGIIDKMPBK-NEPJUHHUSA-N 177.291 2.815 30 50 AFEA C=CCc1ccc(CC)cc1 63457984 LBWLUYQETBQAHO-UHFFFAOYSA-N 146.233 2.978 30 50 AFEA Cc1[nH]c2ccccc2c1CCC#N 2278771 HAMMJVVDSMYKBK-UHFFFAOYSA-N 184.242 2.933 30 50 AFEA CC#CCCCCC#CC 2038074 KORPQWPYEOSKGV-UHFFFAOYSA-N 134.222 2.593 30 50 AFEA in-vitro C#Cc1ccc(F)cc1Br 80440302 KMRRTBNWAYXVNX-UHFFFAOYSA-N 199.022 2.570 30 50 AFEA in-vitro N#C[C@@H]1CCc2cccc(Cl)c21 238611295 RLNHDHLVDOIMLY-QMMMGPOBSA-N 177.634 2.893 30 50 AFEA N#Cc1ccc(Cl)c(Cl)c1 152914 KUWBYWUSERRVQP-UHFFFAOYSA-N 172.014 2.865 30 50 AFEA in-vitro S[C@H]1CCCc2ccccc21 26515641 IYLBYXJQNPUFQJ-JTQLQIEISA-N 164.273 2.994 30 50 AFEA in-vitro CC(C)(C#N)Cc1ccccc1 36447990 GYAZXRQVMSVZQX-UHFFFAOYSA-N 159.232 2.779 30 50 AFEA in-vitro N#C[C@]12[C@@H]3C=C[C@@H]1[C@@H]2c1ccccc13 101003096 NZGKIFRHOVPPLK-NDBYEHHHSA-N 179.222 2.577 30 50 AFEA CC(C)CCC[C@]1(C)CO1 145534450 HSGWRPLUNQOJTK-SECBINFHSA-N 142.242 2.602 30 50 AFEA C=C1[C@@H]2CC[C@@H](C2)C1(C)C 968230 CRPUJAZIXJMDBK-BDAKNGLRSA-N 136.238 2.999 30 50 AFEA biogenic,in-man N#C[C@@]12[C@H]3C=C[C@@H]1c1ccccc1[C@H]32 34275765 NZGKIFRHOVPPLK-XQHKEYJVSA-N 179.222 2.577 30 50 AFEA O/N=C/c1ccc2ccccc2c1 18276920 VJSUSMMBIMGSHW-XYOKQWHBSA-N 171.199 2.648 30 50 AFEA in-vitro C=CC[C@@]1(O)CCCC[C@@H]1C 33945535 PDPODHYIGRTJQV-VHSXEESVSA-N 154.253 2.504 30 50 AFEA