smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#C[C@H](C[C@@H](C)CC(C)(C)C)N(C)C 1693483 QEROTBXHARNRBE-VXGBXAGGSA-N 195.350 3.012 30 40 AGEB C=C(C)/C=C/C=C(C)C 1713181 UTPOSGXXIJEVFD-AATRIKPKSA-N 122.211 3.085 30 40 AGEB C=CC/N=C1\C=C(C)CC(C)(C)C1 17301814 QKSABINCHDBILU-ACCUITESSA-N 177.291 3.380 30 40 AGEB Fc1ccc(C#CC2CC2)cc1Cl 95632868 ZDHLWTBWCPEKJP-UHFFFAOYSA-N 194.636 3.241 30 40 AGEB C=CCSc1cc(F)ccc1OC 95733067 GNZJIWYYHDRKNQ-UHFFFAOYSA-N 198.262 3.112 30 40 AGEB CC(C)=CC(=O)c1sccc1C 169143661 JJOUZGZPDDTTKX-UHFFFAOYSA-N 180.272 3.205 30 40 AGEB C=C(C)C(=O)c1ccccc1SC 169179221 MZLFJLFEBUULOW-UHFFFAOYSA-N 192.283 3.167 30 40 AGEB C=C(C)CCc1cc(F)ccc1OC 953041453 DIBLETSBTDUQKE-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)C1 5052605 OHKRINGDNODYOX-CABZTGNLSA-N 192.302 3.348 30 40 AGEB C[C@@H]1CCC[C@]2(C)CCC(=O)C=C12 5081132 KLTKQWRPJDRMTL-BXKDBHETSA-N 178.275 3.102 30 40 AGEB CCCCCCC[C@@H](O)C(C)C 103614543 XVLRKTPBYFWJAW-LLVKDONJSA-N 172.312 3.364 30 40 AGEB c1ccc([C@H]2OC23CCCC3)cc1 34781531 FJYULKQWDAMXEX-LLVKDONJSA-N 174.243 3.071 30 40 AGEB CC(C)(C#N)c1ccccc1Cl 44268954 OLLIGTNPTVJPAX-UHFFFAOYSA-N 179.650 3.141 30 40 AGEB in-vitro CC(C)(CC=O)Sc1ccccc1 34599668 HLZKHOYRKCMHSX-UHFFFAOYSA-N 194.299 3.146 30 40 AGEB CC(C)CC#Cc1cccc(F)c1 95632462 PHCFUBGAANUERH-UHFFFAOYSA-N 176.234 3.223 30 40 AGEB SCc1csc2ccccc12 164316 UOKWLJITQMKMHW-UHFFFAOYSA-N 180.297 3.331 30 40 AGEB C=C[C@H](C)c1c(C)cc(C)cc1O 1615702 YETQHQAASMKVTM-VIFPVBQESA-N 176.259 3.299 30 40 AGEB C=C(C)Cc1cc(F)cc(F)c1 71795263 RUBJZWHSMKPFMD-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1C#N 83260336 AWVUYKHSNNYPOX-GMTAPVOTSA-N 165.280 3.218 30 40 AGEB in-vitro C=Cc1ccc(C(=O)C=C(C)C)cc1 307310035 FJFZCXZIIZTIHY-UHFFFAOYSA-N 186.254 3.479 30 40 AGEB CC(C)C[C@H](C#N)c1ccccc1 1632646 IOECVHZGSYWTKT-GFCCVEGCSA-N 173.259 3.340 30 40 AGEB C=C(C)CCc1ccc(C#N)cc1 2567502 YIKVBHZPDAPMIV-UHFFFAOYSA-N 171.243 3.067 30 40 AGEB N#C[C@H](Cc1ccco1)c1ccccc1 25663274 HOSDROVCVBOYFE-LBPRGKRZSA-N 197.237 3.129 30 40 AGEB C=CCc1cc(C)c(OC)c(C)c1 37629104 WRKAPIQETROJHX-UHFFFAOYSA-N 176.259 3.041 30 40 AGEB C=CCCC1(C)OCC(C)(CC)CO1 1689316 FTYKGGRWRVCRQR-UHFFFAOYSA-N 198.306 3.132 30 40 AGEB CC(=O)C(=C(C)C)c1ccccc1 2145129 JHMXPMSASKLPAU-UHFFFAOYSA-N 174.243 3.069 30 40 AGEB CCCCCCCCC[N+](C)(C)[O-] 2516962 XZEZLJBGDNUAQX-UHFFFAOYSA-N 187.327 3.311 30 40 AGEB CCC/C=C(/C)[C@@H](C#N)CC 1716773 PSOFFUFVUNXWPJ-UJICNMFASA-N 151.253 3.283 30 40 AGEB O=C(/C=C/c1ccccc1)c1ccoc1 5772391 ORYOLMHIUIJCQE-VOTSOKGWSA-N 198.221 3.176 30 40 AGEB N#Cc1csc2ccc(Cl)cc12 158466 SXWOPXJSURXXCM-UHFFFAOYSA-N 193.658 3.426 30 40 AGEB in-vitro C[C@H]1CCC[C@@]2(C)CCC(=O)C=C12 1715053 KLTKQWRPJDRMTL-CABZTGNLSA-N 178.275 3.102 30 40 AGEB CCCCCCC[C@H](C)C=O 100076843 MNXNDLQGVDOJQY-JTQLQIEISA-N 156.269 3.182 30 40 AGEB C=C/C(C)=C/C[C@@H](OC(C)=O)C(=C)C 2559091 ROSNLJMZUQKTFF-OFFHKIPUSA-N 194.274 3.017 30 40 AGEB C/C=C/C(=O)c1c(C)cc(C)cc1C 199741695 SYTAQSHMTRMBIF-AATRIKPKSA-N 188.270 3.371 30 40 AGEB C=C1N(CC)c2ccccc2C1(C)C 100071164 MWYTVFRHPLPLKF-UHFFFAOYSA-N 187.286 3.318 30 40 AGEB CCCCCCC[C@@H](N)CC 45328509 ABMPRVXXRMEXNQ-JTQLQIEISA-N 157.301 3.084 30 40 AGEB C=C(C)CN(CC(=C)C)CC(=C)C 1665024 FXBJYRVIFGLPBC-UHFFFAOYSA-N 179.307 3.017 30 40 AGEB C=CCCc1cc(F)ccc1C 95902363 RLEGTSVMQADKHD-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C/C=C/C(=O)c1ccc(C)cc1Cl 307709266 LQTODQHWNWXBGW-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB CC/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C 13404192 FFPUXAKQEIEKNL-ZXPVXNAASA-N 192.302 3.348 30 40 AGEB C[C@H](C=O)c1ccc(C(C)(C)C)cc1 1063079 SNOVXNPIRUDJNG-SNVBAGLBSA-N 190.286 3.287 30 40 AGEB CCCC#CCCCCC 2038665 KVUNBQMRRNMQIZ-UHFFFAOYSA-N 138.254 3.370 30 40 AGEB in-vitro C=C(C)CCc1cc(F)ccc1F 71795278 GWYNQXBTAAXASU-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB C=CCSc1ccsc1 1663925 BLVALQFTBLVDON-UHFFFAOYSA-N 156.275 3.026 30 40 AGEB Cc1cccc(C#Cc2ccccc2)c1 2245508 CREZZKUDBMAYFS-UHFFFAOYSA-N 192.261 3.395 30 40 AGEB SCc1ccc2ccccc2c1 33822644 ZSRQBQCAUQRBPS-UHFFFAOYSA-N 174.268 3.270 30 40 AGEB in-vitro Oc1ccc(/N=C\c2ccccc2)cc1 100019752 BVTLIIQDQAUXOI-UVTDQMKNSA-N 197.237 3.143 30 40 AGEB C=C(C)C#CC[C@@H]1C[C@H]2C=C[C@H]1C2 100934354 TUKHEPVOIMOJSK-UPJWGTAASA-N 172.271 3.168 30 40 AGEB C=CCCCc1ccccc1OC 39641505 HZBKCURTWCZWHB-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB Cc1cc(C)c(CCC#N)c(C)c1 53301632 DLSLPHKCRAOIEC-UHFFFAOYSA-N 173.259 3.068 30 40 AGEB CC(=O)/C=C/[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 105294994 FETSKTIMHFKZNF-CTAHZRIMSA-N 192.302 3.370 30 40 AGEB C=C1C[C@@H](C)OC2(CCCCC2)C1 3163187 BLSRTDDXUGEHKY-LLVKDONJSA-N 180.291 3.444 30 40 AGEB CCCCCC[C@@H](C=O)CC 2164701 NCDNISXCQQAHDU-JTQLQIEISA-N 156.269 3.182 30 40 AGEB O=C1CCC(CC2CCCCC2)=C1O 26896923 PDAFTVPSHFLINL-UHFFFAOYSA-N 194.274 3.132 30 40 AGEB C=CCc1ccccc1OC(C)C 95631357 OVOOXTVLZVMTQI-UHFFFAOYSA-N 176.259 3.202 30 40 AGEB CC(C)(Cl)C#Cc1ccc(F)cc1 95632486 VVAKIHVICKLVMU-UHFFFAOYSA-N 196.652 3.195 30 40 AGEB Nc1ccc(/N=C/c2ccccc2)cc1 18178324 WQKLYSAGSGWIAV-XNTDXEJSSA-N 196.253 3.019 30 40 AGEB Cc1ccc(C#CC2CC2)cc1C 95633611 RBZJZFNOASHKAT-UHFFFAOYSA-N 170.255 3.065 30 40 AGEB C=C(C)Cc1cc(C)c(OC)c(C)c1 43208815 JTNBOLXRLGFCRJ-UHFFFAOYSA-N 190.286 3.431 30 40 AGEB C=C(C)CN[C@H](C)C1CCCCC1 52336877 KJZMSBVNTKXBME-LLVKDONJSA-N 181.323 3.121 30 40 AGEB C/C=C\C#CC#C/C=C\C=C/CC 104203371 OUUDSRYJNWAHPD-GRXAXVDFSA-N 170.255 3.092 30 40 AGEB N#CC1(Cc2cccc(Cl)c2)CC1 307284207 JDVYKUKGWCJZDJ-UHFFFAOYSA-N 191.661 3.186 30 40 AGEB CCC[C@@H](C#N)c1ccccc1 2566249 VIUPTAFHLRBHBO-NSHDSACASA-N 159.232 3.094 30 40 AGEB in-vitro C[C@@H](C=O)C1CCC(C)(C)CC1 107404343 BJUHJBZTZQFXJE-VIFPVBQESA-N 168.280 3.038 30 40 AGEB C=CCc1cc(Cl)ccc1OC 34122904 FEZLTRCPLPVGFZ-UHFFFAOYSA-N 182.650 3.077 30 40 AGEB C=CC[C@@H](N)c1ccc2ccccc2c1 54440481 NQRQKHFRLBZQTH-CQSZACIVSA-N 197.281 3.416 30 40 AGEB N#Cc1ccc(C2CC2)cc1Cl 1585335098 SSIJFCUIPSSEAO-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB Cc1ccc(C2(C#N)CC=CC2)cc1 78676174 GVGLWHKWXQUFOU-UHFFFAOYSA-N 183.254 3.106 30 40 AGEB CC1(C)C2=CCCC[C@H]2CC/C1=N/O 103835573 RDIKGIOQSIHVHA-ZWVWWYOOSA-N 193.290 3.363 30 40 AGEB CCc1ccccc1N=[N+]=[N-] 36928116 OFGSFRWCXQVFHF-UHFFFAOYSA-N 147.181 3.191 30 40 AGEB in-vitro CCCCCCC/C=C\C(=O)OC 111337033 VVBWOSGRZNCEBX-KTKRTIGZSA-N 184.279 3.076 30 40 AGEB CCC[C@@H](C#N)c1ccc(OC)cc1 159730 QYEXJHNAPHRQOD-NSHDSACASA-N 189.258 3.102 30 40 AGEB C=CC(=C)C[C@@H](NC)c1ccccc1 4157110 BSRCEYPOWNXRKS-CYBMUJFWSA-N 187.286 3.079 30 40 AGEB C[C@H](S)c1ccc(F)c(Cl)c1 26516433 CSPBXNLFMWEQNN-YFKPBYRVSA-N 190.670 3.470 30 40 AGEB Cc1ccc(C)c(S[C@H](C)C#N)c1 48403085 AMHHTJQEYJNJND-SNVBAGLBSA-N 191.299 3.308 30 40 AGEB C1=CO[C@@H](/C=N\c2ccccc2)CC1 104359809 XOCGKHPYQPFRCX-YGYTWAPGSA-N 187.242 3.082 30 40 AGEB Cc1c(F)cccc1N=[N+]=[N-] 43321725 XFXPEUQMOCHXQJ-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB in-vitro S[C@H]1CCc2cc(Cl)ccc21 96373505 PKLUFRBVSDDDOG-VIFPVBQESA-N 184.691 3.257 30 40 AGEB CC#CCCCc1ccccc1 2166478 BYQGPSNMZZGRQP-UHFFFAOYSA-N 158.244 3.033 30 40 AGEB CC[C@@H](C)Sc1ccc(C#N)cc1 19870131 YZHQPTUFAUXWOY-SECBINFHSA-N 191.299 3.449 30 40 AGEB CC(C)=CC(=O)c1cc(F)cc(F)c1 117873265 LUWOMGCAFBWJJB-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB CC1(C)[C@H]2CC/C(=N\O)[C@]1(C)CC2 13405721 JOQZFTCJRGOUEB-ZACSFURMSA-N 181.279 3.053 30 40 AGEB C=CC[C@H](O)c1ccc(Cl)cc1C 15441053 WEWCLKIEPGMOQA-NSHDSACASA-N 196.677 3.258 30 40 AGEB C=C(C)C1CCC(C)(OC)CC1 5158276 OLQOOKYEEAQGPU-UHFFFAOYSA-N 168.280 3.158 30 40 AGEB CC(C)(C#N)CCCCCC#N 1654095 QTNFLAGSKAVOMO-UHFFFAOYSA-N 164.252 3.010 30 40 AGEB Cc1ccc(C)c(C#CC2CC2)c1 95633565 DEFBGBRKBMKJKO-UHFFFAOYSA-N 170.255 3.065 30 40 AGEB C=C(C)[C@H](CCC=C(C)C)OC(C)=O 96328652 NRKPLVRYTKSVNC-LBPRGKRZSA-N 196.290 3.241 30 40 AGEB Cc1ccccc1/N=C\c1cccn1C 409101430 BSTOOIQQMRIQNS-UVTDQMKNSA-N 198.269 3.084 30 40 AGEB C=CCCNCc1ccccc1Cl 70591304 HXNISUYPOWSOSP-UHFFFAOYSA-N 195.693 3.006 30 40 AGEB CC1=CC(=O)C[C@H](c2ccccc2)C1 2045533 NIWQFOONBVIMGR-GFCCVEGCSA-N 186.254 3.079 30 40 AGEB in-vitro N#Cc1ccc(F)c(Cl)c1Cl 95347903 HMSAYXDLODTUNW-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB in-vitro [N-]=[N+]=Nc1ccc2cc[nH]c2c1 45817282 ZGKSOYAYNIYMBU-UHFFFAOYSA-N 158.164 3.110 30 40 AGEB CCCCCC/C=C\COC(C)=O 111426037 WFCCNPHGLLPSDJ-HJWRWDBZSA-N 184.279 3.076 30 40 AGEB Cc1ccc2[nH]c3c(c2c1)CC[C@@H]3C#N 433392 WWDMOHMEKFGVHT-SECBINFHSA-N 196.253 3.030 30 40 AGEB C/C(=N\O)[C@H]1C[C@]2(C)CC[C@@H]1C2(C)C 100363134 NUWFQLFOAKRPIR-DJWYPPHRSA-N 195.306 3.299 30 40 AGEB C/C=C/C(=O)c1ccc(C)c(Cl)c1 95916427 DVHQDWWRTBDGNR-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB CCOc1ccc([C@H](C)S)cc1 20476661 PPYQOOYZGLSIOE-QMMMGPOBSA-N 182.288 3.076 30 40 AGEB CCCCCCC[C@H](C)CC(=O)O 2509960 ZGDHFHMCRRTRAW-JTQLQIEISA-N 186.295 3.458 30 40 AGEB CC(C)(C#N)c1cccc(Cl)c1F 95883614 VXGLXWGURZKZQJ-UHFFFAOYSA-N 197.640 3.280 30 40 AGEB in-vitro N#CCCNc1ccc2ccccc2c1 1668815 CPUVSJAQJPRXLH-UHFFFAOYSA-N 196.253 3.165 30 40 AGEB Cc1ccoc1CC[C@H](C)CC#N 68603905 CBMNKNOLVFNAAX-VIFPVBQESA-N 177.247 3.070 30 40 AGEB CC1(C)[C@@H]2CC[C@](C)(S)[C@@H]1C2 100073725 ZPUCQOXKFCVYGL-MRTMQBJTSA-N 170.321 3.131 30 40 AGEB endogenous,in-man C=C(Cl)Cc1sccc1C 43209532 AHGVGNUEUJRGDD-UHFFFAOYSA-N 172.680 3.352 30 40 AGEB CCCCC#CCNCCCCCC 2490421 BFBZFBRWOZBCIJ-UHFFFAOYSA-N 195.350 3.350 30 40 AGEB C=CCSc1ccc(F)cc1 39193252 ZGYDZTJUDJCWJM-UHFFFAOYSA-N 168.236 3.104 30 40 AGEB O=C1CCCC/C1=C\c1cccs1 4218599 AQZVRJWUZNZOFM-CMDGGOBGSA-N 192.283 3.275 30 40 AGEB S[C@H](c1ccccc1)c1ccco1 20476558 UOJJGFIEXDWYEY-LLVKDONJSA-N 190.267 3.299 30 40 AGEB Cc1cc(C#N)c2ccccc2c1 1853877 FOSFPMKFTSULBQ-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB Cc1ccc(C(F)(F)F)cc1CC#N 38529683 NRPRLJRWRDKPDB-UHFFFAOYSA-N 199.175 3.080 30 40 AGEB N#CCCCc1ccccc1Cl 95348183 RVNYXSJZQZDABR-UHFFFAOYSA-N 179.650 3.186 30 40 AGEB N#Cc1ccc2c(c1)[nH]c1ccccc12 22003779 VEQWEUBVPCXIDK-UHFFFAOYSA-N 192.221 3.193 30 40 AGEB C=C(Cl)Cc1cc(C)ccc1OC 43209517 QRDGXKUPUKMACN-UHFFFAOYSA-N 196.677 3.299 30 40 AGEB Clc1cccc(C#CC2CC2)c1 95631781 UNJRSLDPBKOUQE-UHFFFAOYSA-N 176.646 3.102 30 40 AGEB O=CC1CCC(c2ccccc2)CC1 21984644 IMLXMWDBBUJWOV-UHFFFAOYSA-N 188.270 3.159 30 40 AGEB in-vitro C=C(C)Cc1ccc(C)c(F)c1 71795206 LPMSMBLZEDMCHJ-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB CCC[C@H](C#N)c1ccccc1 4578723 VIUPTAFHLRBHBO-LLVKDONJSA-N 159.232 3.094 30 40 AGEB in-vitro Cc1ccc(-c2cccc(C#N)c2)o1 2525677 MBASCGOHLGYOFI-UHFFFAOYSA-N 183.210 3.127 30 40 AGEB C=C(C)C#CC[C@H]1C[C@H]2C=C[C@H]1C2 100934355 TUKHEPVOIMOJSK-AGIUHOORSA-N 172.271 3.168 30 40 AGEB C1=CO[C@H](/C=N\c2ccccc2)CC1 104359805 XOCGKHPYQPFRCX-IXJPEXDMSA-N 187.242 3.082 30 40 AGEB C=Cc1ccc(C(=O)/C=C/C)cc1 306196610 WBTKAWILDAYBDR-HWKANZROSA-N 172.227 3.088 30 40 AGEB C=CCCC(=O)c1cc(F)ccc1C 70593537 ZFGISAFGAHFDEJ-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C[C@](F)(C#N)c1ccc(Cl)cc1 95611826 LJXPHOYKRUPRRT-VIFPVBQESA-N 183.613 3.048 30 40 AGEB C[C@H](C=O)c1ccc2ccccc2c1 34534294 MJNMZHAZYDYGMQ-SNVBAGLBSA-N 184.238 3.142 30 40 AGEB in-vitro CCC[C@@H]1CCC(=O)/C(=C\OCC)C1 82556858 TWROORKVRATPPY-QLWWJYNRSA-N 196.290 3.076 30 40 AGEB C#CC[N+](C)(C)CCCCCCCC 1755791 BQLNVYHJDPTXMW-UHFFFAOYSA-N 196.358 3.057 30 40 AGEB C=C(C)Cc1sccc1C 43209534 UWSLTAOONVUQBF-UHFFFAOYSA-N 152.262 3.175 30 40 AGEB C=C(Cl)CCc1ccc(C#N)cc1 2567497 ANEJSUOWDHYLGE-UHFFFAOYSA-N 191.661 3.243 30 40 AGEB C1=CO[C@H](/C=N/c2ccccc2)CC1 17301465 XOCGKHPYQPFRCX-CVCOIXHCSA-N 187.242 3.082 30 40 AGEB C=CC[C@H](O)c1ccc(SC)cc1 95731560 FOGSRDGMVWIGPN-NSHDSACASA-N 194.299 3.018 30 40 AGEB CC1(C)CCCC(C)(C)C1=NO 1600010 RZWWYFLNOJPCNO-UHFFFAOYSA-N 169.268 3.053 30 40 AGEB C=CC[C@H](O)c1ccc(CCC)cc1 95731550 ZLGDCSWYVCDVJH-ZDUSSCGKSA-N 190.286 3.249 30 40 AGEB C=CC[C@H](O)c1ccc(C(C)C)cc1 1867027 RYUCXZUKJIEVJI-ZDUSSCGKSA-N 190.286 3.420 30 40 AGEB C#CC(C)(C)NC(C)(C)CC(C)(C)C 2387345 VFJXALVCGOCHNF-UHFFFAOYSA-N 195.350 3.203 30 40 AGEB in-vitro CCCCCCCC(=O)SC 2141600 UKPKZMMTLNIPKR-UHFFFAOYSA-N 174.309 3.237 30 40 AGEB CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C 4026448 MHYAPRSMSRBFFO-LCMYJQKYSA-N 178.275 3.124 30 40 AGEB biogenic CC(C)C[C@@H](C#N)c1ccccc1 2159841 IOECVHZGSYWTKT-LBPRGKRZSA-N 173.259 3.340 30 40 AGEB CCCCCC[C@H](C=O)CC 2164700 NCDNISXCQQAHDU-SNVBAGLBSA-N 156.269 3.182 30 40 AGEB N#Cc1ccc(-c2ccccc2F)cc1 111123 OWHNHERQTGSUML-UHFFFAOYSA-N 197.212 3.364 30 40 AGEB CC(C)Cn1cc(C(C)C)cc1C#N 78404768 ZTCZUBQUNITVGA-UHFFFAOYSA-N 190.290 3.139 30 40 AGEB C=C(C)/C=C/C(=C)CC 138098002 KLHGCDQHZYKXRY-VOTSOKGWSA-N 122.211 3.085 30 40 AGEB C=CC(=C)C[C@H](NC)c1ccccc1 4157109 BSRCEYPOWNXRKS-ZDUSSCGKSA-N 187.286 3.079 30 40 AGEB CC(C)Cc1ccc([C@@H](C)C=O)cc1 13546471 DMZVZANOMJGHKO-NSHDSACASA-N 190.286 3.188 30 40 AGEB CC(C)[C@@H](S)c1ccccc1 34049671 HCWYVIGTQCJCST-SNVBAGLBSA-N 166.289 3.314 30 40 AGEB C=CCSc1ccc(C)c(F)c1 95733051 ABPKIXPPVONHGG-UHFFFAOYSA-N 182.263 3.412 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)c(C)c1 95916544 LVYDMBOMNXRGMJ-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB CC/C(=N\O)c1ccc(C(C)C)cc1 373454 YSDOOHWOJJPSIK-OUKQBFOZSA-N 191.274 3.398 30 40 AGEB C/C(=N\O)c1ccc(C(C)C)cc1 373457 CIRGNVSWLZMWDT-FMIVXFBMSA-N 177.247 3.008 30 40 AGEB C1#CCCCCC#CCCCC1 2507981 PFEAQLAFRLNENU-UHFFFAOYSA-N 160.260 3.128 30 40 AGEB CCCCCC/C=C(\C)[C@@H](C)O 95612017 VJWXMKKAAJMJHG-PBQZMEPESA-N 170.296 3.284 30 40 AGEB CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C 4026447 MHYAPRSMSRBFFO-NPNFKUNOSA-N 178.275 3.124 30 40 AGEB biogenic CCCCC[C@H](C=O)CCC 33606603 FEFNFOUJRMDJFO-SNVBAGLBSA-N 156.269 3.182 30 40 AGEB in-vitro Cc1ccccc1[C@H](C#N)C(C)C 34256676 GTFUVNONPTVSIK-GFCCVEGCSA-N 173.259 3.258 30 40 AGEB in-vitro CC(C)CCNc1cccc(C#N)c1 19922018 QRSQWFZFXZQFSX-UHFFFAOYSA-N 188.274 3.016 30 40 AGEB C=CCc1cccc(Cl)c1C 95902323 YRLIBEBJLMFTLS-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB CCC(=O)C(C)=C(CC)CC 3070210 IDPSLUYWEQFHAM-UHFFFAOYSA-N 154.253 3.102 30 40 AGEB C/C=C/C(=O)c1c(C)cccc1Cl 306749443 GEBQRZNJCMXIGZ-HWKANZROSA-N 194.661 3.407 30 40 AGEB C[C@H](S)c1ccccc1Cl 19421482 LNABFJUDGPKURG-LURJTMIESA-N 172.680 3.331 30 40 AGEB in-vitro C=C(Cl)CCCCCC#N 33414750 OQJHREHFIMNOTC-UHFFFAOYSA-N 157.644 3.213 30 40 AGEB C=CC[C@@H](O)c1ccc2ccccc2c1 34622511 GHJVRHSWROEZKR-CQSZACIVSA-N 198.265 3.449 30 40 AGEB C/C=C/C(=O)c1cccc(SC)c1 95917248 KOWJRWUSXABCRF-HWKANZROSA-N 192.283 3.167 30 40 AGEB C=C(C)/C=C/C=C/CCC 98175106 BPHQBCXDDDGWKM-BLHCBFLLSA-N 136.238 3.475 30 40 AGEB CC#CCCCCCCCCCO 2579257 QRCAOSBZJICIEK-UHFFFAOYSA-N 182.307 3.123 30 40 AGEB in-vitro C=C(C[C@H]1CCC=C[C@H]1C)OC(C)=O 4705652 DCCSKQLUFMFAFQ-BXKDBHETSA-N 194.274 3.056 30 40 AGEB CCCC[C@](C=O)(CC)CCC#N 5554637 KBJKNUWIYZFLGT-LLVKDONJSA-N 181.279 3.076 30 40 AGEB C=CCCC(=O)c1cc(F)ccc1F 70593593 HMXNREOVSKOUKK-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB C[C@@](F)(C#N)c1ccc(Cl)cc1 95611825 LJXPHOYKRUPRRT-SECBINFHSA-N 183.613 3.048 30 40 AGEB C=CCCC(=O)c1ccc(C=C)cc1 200929808 AAOODGLEBQKWDJ-UHFFFAOYSA-N 186.254 3.479 30 40 AGEB CCCC#Cc1ccc(F)cc1C 95632310 OESJHLBXNGJCRL-UHFFFAOYSA-N 176.234 3.286 30 40 AGEB CCCc1ccc(C[C@H](C)C=O)cc1 2046165 MYFZHVIROUHFHS-NSHDSACASA-N 190.286 3.017 30 40 AGEB in-vitro [N-]=[N+]=Nc1ccc(F)cc1Cl 34974899 WJKCMCWZWIONIO-UHFFFAOYSA-N 171.562 3.421 30 40 AGEB CC/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C 245239098 FFPUXAKQEIEKNL-IUUPKDJESA-N 192.302 3.348 30 40 AGEB C=C(Cl)Cc1ccc(OCC)cc1 43208771 LMXSNSRUFLPZFJ-UHFFFAOYSA-N 196.677 3.380 30 40 AGEB C=C(C)CCc1ccc(F)cc1F 71795282 OBFQETFYDBDKHX-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB C=C(C)c1c[nH]c2ccccc12 1709027 KDVGAKNKSFRMNE-UHFFFAOYSA-N 157.216 3.201 30 40 AGEB N#CCCOc1ccc2ccccc2c1 2142772 HDOAQRQSTGWBTP-UHFFFAOYSA-N 197.237 3.132 30 40 AGEB C=C(C)CN(CC)C1CCCCC1 20149844 JTNDOSRXRPWROO-UHFFFAOYSA-N 181.323 3.217 30 40 AGEB CCCCC/C=C(\C)C(C)=O 5523669 MNUPLBRMYZJYJZ-CMDGGOBGSA-N 154.253 3.102 30 40 AGEB Cc1cc(CCS)ccc1Cl 84908125 TYLGAXXRPQXKCK-UHFFFAOYSA-N 186.707 3.121 30 40 AGEB C=CCCC(=O)c1cc(C)cc(F)c1 162541539 CMRZJCNZGILQAI-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB CC(C)=CC(=O)c1ccc(C)cc1C 168217829 JFWGZDMAFPWTCK-UHFFFAOYSA-N 188.270 3.452 30 40 AGEB C=C/C(C)=C\C[C@H](OC(C)=O)C(=C)C 5158376 ROSNLJMZUQKTFF-UMAGTOLTSA-N 194.274 3.017 30 40 AGEB C[C@H](S)c1cccc(Cl)c1 34957593 NYDDKRIGDDNNDA-LURJTMIESA-N 172.680 3.331 30 40 AGEB C=CCCC(=O)c1cccc(C)c1 70593469 GSQYARKMRSTOPD-UHFFFAOYSA-N 174.243 3.144 30 40 AGEB CCCCCCCC(C)(C)O 1575603 VREDNSVJXRJXRI-UHFFFAOYSA-N 158.285 3.118 30 40 AGEB N#CCC1(c2ccccc2)CCCC1 1712436 MSILGXYVRBMZJA-UHFFFAOYSA-N 185.270 3.412 30 40 AGEB C/C(=N\N(C)c1ccccc1)C(C)C 5452571 JPPLNRDZCDKWFQ-ACCUITESSA-N 190.290 3.155 30 40 AGEB C=CCCCc1cccc(F)c1 85650683 HADHIHILTWJGOP-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB C=CCc1cc(F)c(OCC)c(F)c1 95731758 SNKGVDFYHPMIJU-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB N#C[C@H]1CC[C@@H]2CCCC[C@]2(C#N)C1 4829651 VAMLGOAXGIIFTL-SDDRHHMPSA-N 188.274 3.010 30 40 AGEB [N-]=[N+]=Nc1cccc(Cl)c1F 36928143 OXAIPLKCIZHQHY-UHFFFAOYSA-N 171.562 3.421 30 40 AGEB C=C(C)c1ccc(Br)cc1 55107275 OGVFUFNUTOTCIA-UHFFFAOYSA-N 197.075 3.482 30 40 AGEB C=C(C)COC(OCC(=C)C)C(C)C 1866916 RTUVALNOUGJLOR-UHFFFAOYSA-N 198.306 3.154 30 40 AGEB CCCCCC/C=C/CCOC(C)=O 2021937 HYSSAOQHKOCKIC-CMDGGOBGSA-N 198.306 3.466 30 40 AGEB N#CCCCc1cc2ccccc2cn1 22013531 WNFFLHJDFSCVLI-UHFFFAOYSA-N 196.253 3.081 30 40 AGEB C=CC[C@@H](C#N)C1=CCCCC1 5601066 LRVBZZWJTYCDPP-NSHDSACASA-N 161.248 3.203 30 40 AGEB CC(C)c1ccc(CS)cc1 19803976 YUXBVGWQUBQHOI-UHFFFAOYSA-N 166.289 3.240 30 40 AGEB in-vitro Cc1ccc(C)c(S[C@@H](C)C#N)c1 48403083 AMHHTJQEYJNJND-JTQLQIEISA-N 191.299 3.308 30 40 AGEB CC1=CC(=O)[C@H](c2ccccc2)CC1 1705990 HQQSYHVJFAZTTQ-LBPRGKRZSA-N 186.254 3.079 30 40 AGEB C=CCSc1cccc(F)c1C 95733104 MKRDVMZALNQIPO-UHFFFAOYSA-N 182.263 3.412 30 40 AGEB FC(F)=CCC(F)(F)C(F)(F)F 98210411 CXFBOAPNAUXFQK-UHFFFAOYSA-N 196.065 3.355 30 40 AGEB C=Cc1cccc(CC(=C)C)c1 95902314 OVWSCQDUQYTPPH-UHFFFAOYSA-N 158.244 3.448 30 40 AGEB C#C[C@@H](C[C@H](C)CC(C)(C)C)N(C)C 1693484 QEROTBXHARNRBE-RYUDHWBXSA-N 195.350 3.012 30 40 AGEB C=CCC1=C2CCCC[C@H]2CCC1=O 5600925 APSFXQPNAJDFOC-JTQLQIEISA-N 190.286 3.412 30 40 AGEB C=C(C)C(=O)c1cc(C)c(C)cc1C 71500252 BRFSOIBMSSYKAN-UHFFFAOYSA-N 188.270 3.371 30 40 AGEB CC1=CC(C)(C)Nc2ccc(C#N)cc21 199742067 YRIRVXNSXNHPAB-UHFFFAOYSA-N 198.269 3.166 30 40 AGEB CC[C@@H](C#N)C1=CCCCC1 4742728 ZYWZNAXVKGZNCQ-VIFPVBQESA-N 149.237 3.037 30 40 AGEB CCCC#Cc1cc(C)cc(C)c1 95633050 BXMLLYIQNJFZOU-UHFFFAOYSA-N 172.271 3.455 30 40 AGEB CCCCC/C=C(/C)C(C)=O 104343109 MNUPLBRMYZJYJZ-HJWRWDBZSA-N 154.253 3.102 30 40 AGEB C=C1C[C@@H](c2ccccc2)O[C@H](C)C1 2095063 GXXCNAPXUOUUFX-YPMHNXCESA-N 188.270 3.483 30 40 AGEB biogenic C=CCCc1ccccc1C 2245294 RBXMJJPKDPWGKJ-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB O=C1CCCCC1=C1CCCCC1 1690732 TYDSIOSLHQWFOU-UHFFFAOYSA-N 178.275 3.390 30 40 AGEB N#Cc1ccccc1Cc1ccccc1 15121962 YCSOWXPYKGFJBX-UHFFFAOYSA-N 193.249 3.149 30 40 AGEB C/C(=N/O)C12CC3CC(CC(C3)C1)C2 12504678 NOWUKHMRBUCWRA-JYRVWZFOSA-N 193.290 3.053 30 40 AGEB N#C[C@H]1C[C@@]23CC=CC[C@@]12CCCC3 45027801 LYZHNHJTUHTCLW-FRRDWIJNSA-N 187.286 3.427 30 40 AGEB CCCC#Cc1ccc(Cl)cc1 90415913 YXTMZOHVWOZIAE-UHFFFAOYSA-N 178.662 3.492 30 40 AGEB Cc1cccc(C2(C#N)CCCC2)c1 4106494 VDHFIIRALXYXKJ-UHFFFAOYSA-N 185.270 3.330 30 40 AGEB C/C=C/C(=O)c1ccccc1Cl 106880803 XVMUQQBAWJNLEV-GORDUTHDSA-N 180.634 3.099 30 40 AGEB C=CCCc1ccc(F)cc1C 163457620 POTFGBMRBIDQKN-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C=CCSc1cccc(C)c1 1704960 XDJNBBBXVKYCLN-UHFFFAOYSA-N 164.273 3.273 30 40 AGEB CC(C)=CC(=O)c1cc(F)ccc1F 118422398 JPRLJKMGVNHULZ-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB C=C(Cl)CSC(C)(C)C 1737660 UKMNJUGBOHJKEM-UHFFFAOYSA-N 164.701 3.271 30 40 AGEB CCCCCCCCCOC 86047265 BRIKTKRHROTQFO-UHFFFAOYSA-N 158.285 3.383 30 40 AGEB CCCc1ccc(C#N)n1[C@@H](C)CC 226025840 VMBRGGZWVBZJHD-JTQLQIEISA-N 190.290 3.283 30 40 AGEB C=C(Cl)Cc1cccs1 95727343 ORDVFDIJLPZXRY-UHFFFAOYSA-N 158.653 3.043 30 40 AGEB N#Cc1cc(C2CC2)ccc1Cl 1250032674 XXXMLZUIDJYGTG-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB C=CCC(O)(CC=C)CCCCC 1697012 YKIWMCLCGYWEJA-UHFFFAOYSA-N 182.307 3.450 30 40 AGEB C=CCCc1ccc(C)cc1 2245311 NXZORYBJGZFMQU-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB C=CCCCCCCCC#N 33414748 NDFSMWILPDXXGP-UHFFFAOYSA-N 151.253 3.427 30 40 AGEB CC[C@H](C)c1ccc(/C(C)=N/O)cc1 5954059 BNUYRVBOTLKZTD-CVZWZAMJSA-N 191.274 3.398 30 40 AGEB CC(C)[C@H](C)Nc1ccc(C#N)cc1 19951196 CMBRLXNNHKXMFK-JTQLQIEISA-N 188.274 3.015 30 40 AGEB N#CCCNc1cccc2ccccc12 1668814 DVWXBMMYPRDXQG-UHFFFAOYSA-N 196.253 3.165 30 40 AGEB CC(C)/N=C(/Cl)c1ccccc1 12579001 TTXCYBZMLPRJAS-ZRDIBKRKSA-N 181.666 3.080 30 40 AGEB C=CC[C@@H](O)c1ccc(Cl)cc1C 15441054 WEWCLKIEPGMOQA-LLVKDONJSA-N 196.677 3.258 30 40 AGEB C=CC[C@H](N=[N+]=[N-])c1cccnc1 85345213 BJRTWPRANJXHOM-VIFPVBQESA-N 174.207 3.009 30 40 AGEB C=CCc1ccc(OCC)c(C)c1 95731768 WKFSFMGNRBIMPH-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB C=CCCc1cccc(F)c1F 96373578 OKFHHIBAXSRWCB-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB N#CC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 100474907 WEGYYUWQZAELJZ-NKVNRFPTSA-N 195.693 3.088 30 40 AGEB in-vitro C=C(C)C(=O)c1ccccc1CC 95916916 VTANSKJSIZGBQD-UHFFFAOYSA-N 174.243 3.008 30 40 AGEB C=C(C)Cc1ccccc1Cl 2567468 SNKXIABFGGVLRD-UHFFFAOYSA-N 166.651 3.459 30 40 AGEB [N-]=[N+]=Nc1cccc2cnccc12 37373298 QGSWHVLSSSEOSN-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB in-vitro C=C(C)Cc1cc(C)ccc1OC 43209521 XIFJGUMSGYUTPE-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB CC(=O)/C=C\[C@@H]1[C@H](C)C=C(C)C[C@H]1C 254522276 FETSKTIMHFKZNF-CAXWWOQRSA-N 192.302 3.370 30 40 AGEB C/N=C(\C=C=CC(C)(C)C)SC 5481401 FSXLWUKOZKJJMG-PKNBQFBNSA-N 183.320 3.135 30 40 AGEB C=CC[C@H](C#N)C1=CCCCC1 5601100 LRVBZZWJTYCDPP-LLVKDONJSA-N 161.248 3.203 30 40 AGEB C=CCCC(=O)c1cc(F)cc(F)c1 70593503 FPXUQUBLXQTOKM-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB CCCCCCCCN1C=CN(C)C1 100178166 KTUWFYALZIAAGE-UHFFFAOYSA-N 196.338 3.023 30 40 AGEB in-vitro CC1=CC(=O)CC[C@H]1c1ccccc1 1675466 CSCVNZBOXIYQIN-CYBMUJFWSA-N 186.254 3.079 30 40 AGEB CC(C)(C)CNc1cccc(C#N)c1 41051114 MPNBJQHGWJNHKE-UHFFFAOYSA-N 188.274 3.016 30 40 AGEB CC(C)(C#N)c1nccc2ccccc12 22013527 DDRJUFMFKKZOEJ-UHFFFAOYSA-N 196.253 3.036 30 40 AGEB C=C(C)Cc1ccc(F)cc1C 95902267 IYKNIPIAGWZRSU-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C=C(C)COc1cc(C)cc(C)c1 1556244 YRYNGTKOFKRMQS-UHFFFAOYSA-N 176.259 3.258 30 40 AGEB C=C(C)[C@H](CC=C(C)C)COC(C)=O 2035310 HYNGAVZPWWXQIU-GFCCVEGCSA-N 196.290 3.098 30 40 AGEB biogenic CC(C)Cc1ccc([C@@]2(C)CO2)cc1 34380885 HUQRIMBWHODUKL-CYBMUJFWSA-N 190.286 3.131 30 40 AGEB C=C(C)C(=O)c1c(C)cc(C)cc1C 71500247 NEOGLLTYNRJDRS-UHFFFAOYSA-N 188.270 3.371 30 40 AGEB C=CC[C@H](O)c1cccc(SC)c1 95731618 KZIPECFQEWHURD-NSHDSACASA-N 194.299 3.018 30 40 AGEB C[Si](C)(C)C#CC1=CCCCC1 170156009 VDHSOMUGLNLVQN-UHFFFAOYSA-N 178.351 3.368 30 40 AGEB in-vitro C=CCCc1cccc(C)c1 2245303 AESZECWJWBRCOR-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB CC1(C)[C@@H]2CC[C@@](C)(S)[C@@H]1C2 100073720 ZPUCQOXKFCVYGL-NQMVMOMDSA-N 170.321 3.131 30 40 AGEB in-man C=C1C=C2CCCC[C@@H]2CC1 104125704 HATPECIEFXNJRH-SNVBAGLBSA-N 148.249 3.453 30 40 AGEB CCCCC(CCCC)=NO 5707149 DFMZGZYTSBUWAH-UHFFFAOYSA-N 157.257 3.197 30 40 AGEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1S 20476680 GIBAZODYJIQFGD-BBBLOLIVSA-N 172.337 3.377 30 40 AGEB CCCc1ccc(C[C@@H](C)C=O)cc1 1589921 MYFZHVIROUHFHS-LLVKDONJSA-N 190.286 3.017 30 40 AGEB in-vitro C/C(=N\O)[C@H]1C[C@@]2(C)CC[C@@H]1C2(C)C 4701452 NUWFQLFOAKRPIR-DEJDJMPYSA-N 195.306 3.299 30 40 AGEB C=CCCCCCCC#N 33414749 AFXXJCGHWSTDDE-UHFFFAOYSA-N 137.226 3.037 30 40 AGEB N#CCCc1ccc(C(F)(F)F)cc1 36204133 SCNRNPAIQADTCM-UHFFFAOYSA-N 199.175 3.162 30 40 AGEB Cc1cc(C)c(C#CC2CC2)cc1C 95633877 KYSAPAQKZXXPFA-UHFFFAOYSA-N 184.282 3.373 30 40 AGEB C1=C/[C@@H]2O[C@@H]2CCCCCCCC/1 104202092 NYMKUVGGUJBFLX-MJEUXHFXSA-N 180.291 3.444 30 40 AGEB CC(C)[C@H]1CCC2=CC(=O)CC[C@H]2C1 104518146 XQKOWLJBFQBFMO-QWRGUYRKSA-N 192.302 3.348 30 40 AGEB in-vitro C=C(C)C1=CC[C@H](C)CC1 86034100 AJSJXSBFZDIRIS-VIFPVBQESA-N 136.238 3.309 30 40 AGEB C=CCCc1cc(F)cc(F)c1 71795270 OHRJFZAMQQRVOF-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB C(#Cc1ccccc1)Nc1ccccc1 71607042 RBYAGNRAPXMZGZ-UHFFFAOYSA-N 193.249 3.108 30 40 AGEB C/C(=N\O)[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C 103212597 NUWFQLFOAKRPIR-OEXNTDTPSA-N 195.306 3.299 30 40 AGEB N#C[C@H]1CCCc2ccc(Cl)cc21 41205798 SVCRWRSSCOMYOV-SECBINFHSA-N 191.661 3.283 30 40 AGEB CC(C)=CC(=O)c1ccc(C)cc1F 169158835 MIQWYDINUXSKDD-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=CCCC(=O)c1sccc1C 168401334 GSJBILGJUXITLT-UHFFFAOYSA-N 180.272 3.205 30 40 AGEB C/C=C(\C)[C@@H](C#N)CCCC 1715205 REIMSLABJWVWNY-NAZIUFLLSA-N 151.253 3.283 30 40 AGEB Cc1ccc([C@H](C)S)s1 26515586 UHZUBMKXFQPKDJ-LURJTMIESA-N 158.291 3.047 30 40 AGEB CC(C)=CC(=O)c1cc(C)cc(F)c1 162528177 KTKDBOOUXUVQFN-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB CCCCCCCCCC[N+](=O)[O-] 1666936 GOLOHAZKJYGKKQ-UHFFFAOYSA-N 187.283 3.404 30 40 AGEB C=CCCCCCCCCCOC=O 1685805 YBXNNLWZLUTKHC-UHFFFAOYSA-N 198.306 3.466 30 40 AGEB C=CCc1cccc(OCC(C)C)c1 95730413 NHWAKZSYVBYYEY-UHFFFAOYSA-N 190.286 3.450 30 40 AGEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C#N 35606062 AWVUYKHSNNYPOX-MXWKQRLJSA-N 165.280 3.218 30 40 AGEB in-vitro Fc1cc(C#CC2CC2)ccc1Cl 95633376 YQZOBFBXDJXEMQ-UHFFFAOYSA-N 194.636 3.241 30 40 AGEB C=C(C)COC(CCC)OCC(=C)C 1653171 DABDSSPUWKQFTC-UHFFFAOYSA-N 198.306 3.298 30 40 AGEB CCCCCCC[C@H](O)C(F)(F)F 2578103 ZPKPJIUKYONDSL-QMMMGPOBSA-N 198.228 3.270 30 40 AGEB C=CCCNCc1cccc(Cl)c1 70592314 JNDLMMGZZYXSBH-UHFFFAOYSA-N 195.693 3.006 30 40 AGEB C=CCCC(=O)c1ccc(Cl)cc1 39039230 WXEPXRKKIGTRHM-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB CCCC#Cc1ccc(F)c(F)c1 95631854 CGHYNMJZXQSCNY-UHFFFAOYSA-N 180.197 3.116 30 40 AGEB Cc1ccc(CC#N)cc1C(F)(F)F 38529694 FAFXSMKZLPNZEQ-UHFFFAOYSA-N 199.175 3.080 30 40 AGEB C=C1C[C@@H]2CC[C@]1(C)C2(C)C 100203285 ZASFWGOMAIPHLN-ONGXEEELSA-N 150.265 3.389 30 40 AGEB O/N=C1/CCC/C1=C/c1ccccc1 8656138 JDMKEINRMVQHKR-KBMMCUQCSA-N 187.242 3.084 30 40 AGEB O=C(/C=C\c1ccco1)c1ccccc1 12433023 BVAGSGSYUAOFPJ-HJWRWDBZSA-N 198.221 3.176 30 40 AGEB CC(C)(C)C1CCC(C=O)CC1 31319561 MXGRYXNVQNESIN-UHFFFAOYSA-N 168.280 3.038 30 40 AGEB C/C=C\C#CC#C/C=C/C=C/CC 104203378 OUUDSRYJNWAHPD-YSBZTUKHSA-N 170.255 3.092 30 40 AGEB C=CCC1(C)C=C(C)C(=O)C(C)=C1 1591047 XYYWLVQJYLWPSQ-UHFFFAOYSA-N 176.259 3.044 30 40 AGEB C=C(C)C(=O)OCCCCCCC 1608922 MDNFYIAABKQDML-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB CC(C)C(C#N)(C(C)C)C(C)C 1680009 RAPUVIJLMDIPPB-UHFFFAOYSA-N 167.296 3.464 30 40 AGEB N#CC12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 14951557 WEGYYUWQZAELJZ-IXBNRNDTSA-N 195.693 3.088 30 40 AGEB C=C(C)C(=O)c1cc(C)ccc1Cl 222280635 WKTJAPWIRQRRLH-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB N#Cc1ccc(Cl)cc1C1CC1 219839762 MUJRHMMBACPNLG-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB [N-]=[N+]=Nc1cccc2ccncc12 87521333 DVANISVYTBBBEX-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB CCCC/N=C/[C@@H]1CC=CCC1 104512103 SWWPFENYKAWIDN-KPMWUXBGSA-N 165.280 3.214 30 40 AGEB CCCCC#Cc1cccc(F)c1 95632441 YZDAOHLBZQWSGZ-UHFFFAOYSA-N 176.234 3.367 30 40 AGEB C=C(O)C[C@@H]1CCC=C[C@@H]1C 104368220 NTYXLIPVOWNVPD-WPRPVWTQSA-N 152.237 3.051 30 40 AGEB S[C@@H]1CCCCc2ccccc21 20476578 FYXSYMGRJPAUCF-LLVKDONJSA-N 178.300 3.384 30 40 AGEB CC(=O)/C=C\c1c(F)cccc1Cl 32203027 VZRBDBXFAKDNDJ-WAYWQWQTSA-N 198.624 3.081 30 40 AGEB C=C1CCCc2ccccc21 82762069 AUIURIPXSQBMJD-UHFFFAOYSA-N 144.217 3.036 30 40 AGEB CC(C)=CC(=O)c1ccc(F)c(F)c1 117873148 MDRXOXHMVGEFSY-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB [N-]=[N+]=Nc1ccc2c(c1)CCC2 36928123 RNNOMJDAURJHKU-UHFFFAOYSA-N 159.192 3.117 30 40 AGEB in-vitro Cc1ccc2c(C#N)cccc2c1 59022780 WKKYKNUFFPNPQW-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C=CCC1=C(C)C[C@@H]2CCC(=O)C=C12 5757430 HCGMOUUTCMZXFP-JTQLQIEISA-N 188.270 3.188 30 40 AGEB C=C(C)Cc1ccccc1OCC 43208769 XZLXVPBZHBURFE-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=CCCc1cc(C)cc(C)c1 71795118 RSBAVCBYLNBLFA-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=CCCCC(C)(C)C 77989259 JUQRLACJJQXBDE-UHFFFAOYSA-N 126.243 3.389 30 40 AGEB CC(C)(C#N)c1ccnc2ccccc12 13281512 PGGQNCGASUHKGY-UHFFFAOYSA-N 196.253 3.036 30 40 AGEB C=C(C)C(=O)c1ccc(CC)cc1 71496826 XIJQQKCHWOSTBK-UHFFFAOYSA-N 174.243 3.008 30 40 AGEB C#CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5811450 NRLFRRAJGJAALW-IJLUTSLNSA-N 180.291 3.055 30 40 AGEB C[C@H](CCC=O)CC(C)(C)C 43502340 BLBLHLWUXKDPKZ-SECBINFHSA-N 156.269 3.038 30 40 AGEB CC(C)c1cc(C#N)n(C(C)C)c1 78404762 GJQIWGNPGMHVOQ-UHFFFAOYSA-N 176.263 3.064 30 40 AGEB C=CCSc1ccc(OC)c(C)c1 95733117 PIXZZBZYFXMIHC-UHFFFAOYSA-N 194.299 3.282 30 40 AGEB C=C(C)[C@H]1CCC(C)=C(O)C1 100878757 MZJVVSSFVFMRTM-VIFPVBQESA-N 152.237 3.195 30 40 AGEB C=C(C)C(=O)c1ccc(C)c(Cl)c1 95916429 VOGBIKJCCCVEBL-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB S[C@@H]1CCc2cc(Cl)ccc21 96373506 PKLUFRBVSDDDOG-SECBINFHSA-N 184.691 3.257 30 40 AGEB N#CC1(c2ccc(F)cc2)CCCC1 155776 MAGOCEYAQAZRNE-UHFFFAOYSA-N 189.233 3.161 30 40 AGEB C=C(Cl)CCc1cccc(C#N)c1 2567496 ORFVJCRPRAFSMK-UHFFFAOYSA-N 191.661 3.243 30 40 AGEB C=C1CCC(C)(C)CC1 82762100 PRRXIEFNGOETTR-UHFFFAOYSA-N 124.227 3.143 30 40 AGEB in-vitro C/C(=N/c1cccnc1)c1ccccc1 104119015 YWCXENPFYSBPED-PTNGSMBKSA-N 196.253 3.222 30 40 AGEB CC(C)Oc1ccc([C@H](C)S)cc1 20476626 KVNQUEBLFVWJAH-VIFPVBQESA-N 196.315 3.465 30 40 AGEB CC1(C)CCCC2=C1C[C@@H](C=O)CC2 5762236 AQJANVUPNABWRU-JTQLQIEISA-N 192.302 3.492 30 40 AGEB Cc1cc(F)cc(C2(C#N)CCC2)c1 214560348 ANKFMTXZTMVNTA-UHFFFAOYSA-N 189.233 3.079 30 40 AGEB CCCCCCCC/C=C\CO 51943835 SKBIQKQBLQHOSU-KTKRTIGZSA-N 170.296 3.286 30 40 AGEB C=C1CCCCc2ccccc21 82762046 FXXLVNARLGNNLX-UHFFFAOYSA-N 158.244 3.426 30 40 AGEB in-vitro CC(C)c1ccccc1CCS 95729274 PXVUCDYULOBBMY-UHFFFAOYSA-N 180.316 3.282 30 40 AGEB C=CCc1cc(F)cc(F)c1OCC 95731762 XNLDCJIMLHCNDY-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB C=C1C[C@H]2CC[C@@]1(C)C2(C)C 100203279 ZASFWGOMAIPHLN-MWLCHTKSSA-N 150.265 3.389 30 40 AGEB biogenic CC(C)[C@@H]1CCC2=CC(=O)CC[C@@H]2C1 5761196 XQKOWLJBFQBFMO-GHMZBOCLSA-N 192.302 3.348 30 40 AGEB in-vitro CCCCCCCC[C@@H]1C=CC(=O)O1 14254111 BWXCHUAWFSHXMU-LLVKDONJSA-N 196.290 3.219 30 40 AGEB C=C(C)Cc1ccc(C)cc1C 71795063 HYRTXGLMVXOKBB-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=CC/C(F)=C(/F)C(F)(F)F 77026954 IOOHISQINKOYHP-PLNGDYQASA-N 172.096 3.275 30 40 AGEB Oc1ccccc1/N=C\c1ccccc1 100369275 GRWIZXASAOKOEZ-UVTDQMKNSA-N 197.237 3.143 30 40 AGEB CC(C)CCCCCCC=O 2039635 WDMOXLRWVGEXJV-UHFFFAOYSA-N 156.269 3.182 30 40 AGEB biogenic,in-vitro C=CCCc1ccc(OCC)cc1 39432425 GINJIHQQNISPQQ-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=C(C)Cc1cc(C)cc(F)c1 71795124 FDESKXULXKINEP-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C/C=C/C(=O)c1ccccc1CC 95916913 SMQKUQHJUCOZOZ-XVNBXDOJSA-N 174.243 3.008 30 40 AGEB CC(C)CC(=O)C1=CCCCC1 33608025 PSCQQXOOHCMUTM-UHFFFAOYSA-N 166.264 3.102 30 40 AGEB O=C(C1=CCCCC1)c1ccccc1 1694442 GFXUKSMUKHKIGP-UHFFFAOYSA-N 186.254 3.370 30 40 AGEB in-vitro C=CCCC/C=C/CN[C@@H](C)CC 5468665 VEOJJUCIWAZUAP-VMPCVLLUSA-N 181.323 3.287 30 40 AGEB CC(=O)/C=C/[C@H]1[C@@H](C)C=C(C)C[C@H]1C 2268022 FETSKTIMHFKZNF-KROXLZLWSA-N 192.302 3.370 30 40 AGEB C=CCCC/C=C/CN1CCCCC1 3165088 VPOOFXQWESQLHA-SOFGYWHQSA-N 193.334 3.385 30 40 AGEB Cc1ccc([C@@H](C)S)s1 26515584 UHZUBMKXFQPKDJ-ZCFIWIBFSA-N 158.291 3.047 30 40 AGEB Cc1cccc2c(C#N)cccc12 71256665 KDQNAHYGYCEITL-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB N#Cc1ccc(Cl)c(C2CC2)c1 238588069 GFKDKYNCACOEQS-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB Cc1ccc([C@@H](C)S)cc1C 26515687 UFSMVZNXMUXXJO-SECBINFHSA-N 166.289 3.294 30 40 AGEB C[C@@H]1CC[C@@H]2C(=CC(=O)CC2(C)C)C1 1725742 OHKRINGDNODYOX-BXKDBHETSA-N 192.302 3.348 30 40 AGEB C=CCCCC=C(C)C 2516105 UCKITPBQPGXDHV-UHFFFAOYSA-N 124.227 3.309 30 40 AGEB Cc1cc(C#N)cn1C1CCCCC1 223749749 KIZMHPQHLVJFGL-UHFFFAOYSA-N 188.274 3.173 30 40 AGEB Cc1cccc(C#CC2CC2)c1C 95632033 DHMXLKRDPPVZFJ-UHFFFAOYSA-N 170.255 3.065 30 40 AGEB CC(C)[C@@H]1CC(=O)C=C2CCCC[C@@H]21 2132735 RDSXSBDWUFIODU-STQMWFEESA-N 192.302 3.348 30 40 AGEB biogenic C=CCCCN[C@@H](C)c1ccccc1 38251574 VJDKPIIPMMQEEX-LBPRGKRZSA-N 189.302 3.303 30 40 AGEB CCCCC[C@@H]1CC(=O)C=C(C)C1 38292792 BMUDGWMQAIVVST-NSHDSACASA-N 180.291 3.492 30 40 AGEB C=C[C@H](CCCCCC)OC(C)=O 5820434 PUWRLDPHAKKTKR-LLVKDONJSA-N 184.279 3.075 30 40 AGEB endogenous,in-man CCC(=O)/C=C\c1ccc(Cl)cc1 16977041 UJJNGTBRZSXFRI-YVMONPNESA-N 194.661 3.332 30 40 AGEB CCC[C@@H](C)Nc1cccc(C#N)c1 19922398 BRARBYWUPVMIAR-SNVBAGLBSA-N 188.274 3.159 30 40 AGEB C=C(C)C(=O)OC1(CC)CCCCC1 59439278 ABUIKOPEGIZINI-UHFFFAOYSA-N 196.290 3.219 30 40 AGEB C=C1C=CC[C@@H]2C[C@H]1C2(C)C 71786012 OOIIODHWVPVNLW-NXEZZACHSA-N 148.249 3.165 30 40 AGEB C=C(C)CCC[C@@H](C)CCOC(C)=O 1724776 WNXJCQNXNOOMDJ-LLVKDONJSA-N 198.306 3.322 30 40 AGEB endogenous,in-man CCCCCCC/C=C\COC(C)=O 100296916 LUMRROIRFJRWNX-KTKRTIGZSA-N 198.306 3.466 30 40 AGEB CC(C)=CC(=O)c1cccc(C)c1 117873189 UZIXDXDDZYAJBF-UHFFFAOYSA-N 174.243 3.144 30 40 AGEB CC(C)CCC[C@H](C)C/C=N/O 4266774 NFWQKRXFFKMVKP-NGPGYTDTSA-N 171.284 3.299 30 40 AGEB O/N=C\c1ccc(-c2ccccc2)cc1 4786448 OUNAWNXTMKAPFT-UVTDQMKNSA-N 197.237 3.162 30 40 AGEB Cc1cc(C#N)cc2ccccc12 71256836 NHYPGDDZJABUAG-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C1=C\CC[C@@H]2O[C@@H]2CC/C=C/CC/1 100026472 OWUVDWLTQIPNLN-NGSWUUQJSA-N 178.275 3.220 30 40 AGEB CC(C)(C)C#CC(C)(C)C 2560564 FXVDWKZNFZMSOU-UHFFFAOYSA-N 138.254 3.082 30 40 AGEB C#C[C@H](C[C@H](C)CC(C)(C)C)N(C)C 1693482 QEROTBXHARNRBE-NWDGAFQWSA-N 195.350 3.012 30 40 AGEB C=C(Cl)CCc1cccc(OC)c1 85650697 ILLDPHWRYXKEAN-UHFFFAOYSA-N 196.677 3.380 30 40 AGEB C=C(C)C(=O)c1cccc(C)c1Cl 169185086 NRHWQTQIKVNJEH-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB C=CCc1ccc(OCC)cc1C 95730455 NNSTYFFUPCPZKK-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB CC(C)(C)C(=O)/C=C(/O)C(C)(C)C 100168863 SOZFXLUMSLXZFW-BQYQJAHWSA-N 184.279 3.090 30 40 AGEB in-vitro N#Cc1cccc(-c2cccs2)c1 6221013 DIILPQRSOQWSCU-UHFFFAOYSA-N 185.251 3.287 30 40 AGEB in-vitro CC1=CC(C)(C)Nc2cc(C#N)ccc21 199742092 SAZXGYBSRPQNNH-UHFFFAOYSA-N 198.269 3.166 30 40 AGEB CCCCC#CCN(CCC)CCC 1666139 QOOCYLABIZRVEU-UHFFFAOYSA-N 195.350 3.302 30 40 AGEB C=CC[C@@]12CCCCC1=CC(=O)CC2 1761990 CNFCTAGBKZKUEB-ZDUSSCGKSA-N 190.286 3.412 30 40 AGEB C[C@@H]1C[C@H](S)CC(C)(C)C1 20476603 LCDWLNISHUZXRB-SFYZADRCSA-N 158.310 3.131 30 40 AGEB CCCCCCCCNC(=O)C(C)C 1566649 WHFDDNBWVNJXEO-UHFFFAOYSA-N 199.338 3.119 30 40 AGEB CON=C1CCC(C(C)(C)C)CC1 4963750 ZJZFFUCCCZSZGR-UHFFFAOYSA-N 183.295 3.225 30 40 AGEB C=C(C)Cc1cc(F)c(F)c(OC)c1 43502394 KXRWTSLGHYYNNJ-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB C=C(C)C(=O)c1ccc(Cl)cc1F 86022847 VYWMEZWGWGWXHA-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB C=CCCC(=O)c1ccccc1CC 168402899 SJQJRRWGKCXPMZ-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C=CCCc1cc(F)c(F)c(F)c1 404509317 OYRWKDFWOLMMFQ-UHFFFAOYSA-N 186.176 3.223 30 40 AGEB C[C@H](C#N)c1cccc(C(F)(F)F)c1 37245431 HEMKYZFNRRHYHH-SSDOTTSWSA-N 199.175 3.332 30 40 AGEB C[C@@H](S)c1cccc(Cl)c1 34957594 NYDDKRIGDDNNDA-ZCFIWIBFSA-N 172.680 3.331 30 40 AGEB CC[C@@H](C#N)c1ccc(Cl)cc1 19728892 CPOQXAYHQYYHHU-QMMMGPOBSA-N 179.650 3.357 30 40 AGEB in-vitro CC(C)=CC(=O)c1cc(F)ccc1C 117873326 XOXZZAYJTRQDGF-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB Cc1ccc(S[C@@H](C)C#N)cc1C 32954460 NGQHPGXNYKSETG-JTQLQIEISA-N 191.299 3.308 30 40 AGEB C#Cc1ccc(-c2ccccc2F)cc1 1482070 YETULFFXNIHQLK-UHFFFAOYSA-N 196.224 3.474 30 40 AGEB in-man N#Cc1c(Cl)ccc(F)c1Cl 34626284 YOXSSLGLBOIPNA-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB C[C@@H](S)c1ccc(Cl)s1 35286387 LUKQAQSQVQPTMF-SCSAIBSYSA-N 178.709 3.392 30 40 AGEB C[C@H](S)c1ccc(Cl)s1 35286386 LUKQAQSQVQPTMF-BYPYZUCNSA-N 178.709 3.392 30 40 AGEB CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C 3882936 MHYAPRSMSRBFFO-HMZXWZJTSA-N 178.275 3.124 30 40 AGEB biogenic C=C(C)C(=O)c1ccc(Cl)cc1 39471697 FZADQHOAJUMZOP-UHFFFAOYSA-N 180.634 3.099 30 40 AGEB C=C(C)Cc1ccc(OC)c(C)c1 15020340 FURBDAZHBTVCID-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB C=C(C)CCc1cc(F)cc(F)c1 71795265 YARCHBODRCVAMX-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB C=C(C)[C@@H]1CCC(C)=C(O)C1 100878756 MZJVVSSFVFMRTM-SECBINFHSA-N 152.237 3.195 30 40 AGEB C=C(C)C(=O)c1cc(Cl)ccc1C 95916607 SVDJVUOAMFNJSY-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB CCC[C@H](S)c1ccccc1 33975216 AZPXVXMDTDJETJ-JTQLQIEISA-N 166.289 3.458 30 40 AGEB C/C(=N\O)c1cccc2ccccc12 100070384 KHNGQTJKEPANSZ-UKTHLTGXSA-N 185.226 3.038 30 40 AGEB c1ccc(NN=C2CCCCC2)cc1 4578873 GSTPSOUIPIOTMQ-UHFFFAOYSA-N 188.274 3.419 30 40 AGEB in-vitro C=CC[C@H](O)c1ccc(Cl)c(C)c1 15441056 RLWVFWNSWKIUQY-NSHDSACASA-N 196.677 3.258 30 40 AGEB C=C(C)C(=O)c1cccc(Cl)c1C 95916385 VQGORZQRXPSEIZ-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB C=C(C)c1ccccc1Br 82762047 XAJLFMOXQLPTIL-UHFFFAOYSA-N 197.075 3.482 30 40 AGEB in-vitro C=CC(C)(C)CCCC 1597070 WETAFQBUDAJCAM-UHFFFAOYSA-N 126.243 3.389 30 40 AGEB Cc1sc2ccccc2c1C#N 34732112 WJNWOPKEOZRMPZ-UHFFFAOYSA-N 173.240 3.081 30 40 AGEB Cc1cc(C#N)c(C(C)(C)C)cc1C#N 1722889 LOGLZKCLHOANLP-UHFFFAOYSA-N 198.269 3.036 30 40 AGEB C=C(C)/C=C/CC(=C)C 2563340 BEVRACFYDJMTEY-AATRIKPKSA-N 122.211 3.085 30 40 AGEB C=C(C)C(=O)OCCCCCCCC 2038842 NZIDBRBFGPQCRY-UHFFFAOYSA-N 198.306 3.466 30 40 AGEB C=C(C)/C=N/[C@H](C)CC(C)C 18102050 MBTDNJVYKSSQGU-UEUZTHOGSA-N 153.269 3.068 30 40 AGEB CC[C@H](C)CNc1cccc(C#N)c1 20090141 YZYHFQOBVQSTFC-JTQLQIEISA-N 188.274 3.016 30 40 AGEB CC(C)SC#Cc1ccccc1 1698539 KIOAMNASOMVPPZ-UHFFFAOYSA-N 176.284 3.137 30 40 AGEB C=CCc1ccc(Cl)s1 43209536 UDUCWJYSKSZDSJ-UHFFFAOYSA-N 158.653 3.130 30 40 AGEB C=C(C)C/N=C/[C@@]1(C)CCC(C)=CO1 17301461 XYIHSSNGADVMNH-AUWXEVLLSA-N 193.290 3.106 30 40 AGEB C=C(Br)Cc1ccccc1 63457955 DIZXFRWJWBGZCH-UHFFFAOYSA-N 197.075 3.138 30 40 AGEB C=C[C@H]1CCC=C2CCCC[C@@H]1N2C 104277621 DRBGFVJMOQCZNC-AAEUAGOBSA-N 191.318 3.341 30 40 AGEB C=C1C=CC[C@H]2C[C@@H]1C2(C)C 71786011 OOIIODHWVPVNLW-UWVGGRQHSA-N 148.249 3.165 30 40 AGEB CCC[C@H](C#N)c1ccc(OC)cc1 159731 QYEXJHNAPHRQOD-LLVKDONJSA-N 189.258 3.102 30 40 AGEB C=Cc1ccc(C(=O)C(=C)C)cc1 306528641 HJJNKTACZWJKAL-UHFFFAOYSA-N 172.227 3.088 30 40 AGEB C=CCSCc1ccccc1 1651923 JEJKPKFDMNNGDH-UHFFFAOYSA-N 164.273 3.106 30 40 AGEB CCCCCCC/C=C/C(=O)OC 2243021 VVBWOSGRZNCEBX-MDZDMXLPSA-N 184.279 3.076 30 40 AGEB endogenous,in-man CC(C)[C@@H]1CC[C@@H](C)C[C@H]1S 34519049 GIBAZODYJIQFGD-KXUCPTDWSA-N 172.337 3.377 30 40 AGEB CCCCCCCNCc1ccco1 100027142 IHFVDVPYIRDJKT-UHFFFAOYSA-N 195.306 3.340 30 40 AGEB O/N=C1\CCCC[C@H]1c1ccccc1 16924058 KEZSUWLEVRELGQ-UMAGAQSHSA-N 189.258 3.174 30 40 AGEB C=CCc1ccc(F)c(OCCC)c1 95732188 SYOJMDAAPZHFKH-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB N#Cc1ccc(Cl)c(F)c1Cl 16158185 QWGPQHZYZNHITN-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB in-vitro CC1(C)C2=CCCC[C@H]2CC/C1=N\O 16998558 RDIKGIOQSIHVHA-QYARFRDLSA-N 193.290 3.363 30 40 AGEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1S 36912905 GIBAZODYJIQFGD-OPRDCNLKSA-N 172.337 3.377 30 40 AGEB C=CCc1ccc(C)cc1C 71795065 LTJBMHANWJCVFD-UHFFFAOYSA-N 146.233 3.032 30 40 AGEB N#Cc1c(Cl)cc(F)cc1Cl 98095418 UAOCIVQQKRQKRF-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB CCC/C=C(\C)[C@H](C#N)CC 1716770 PSOFFUFVUNXWPJ-PCYYEKQGSA-N 151.253 3.283 30 40 AGEB C=CCC1=CCc2ccccc21 2379220 XWSAOGCYQVJZNW-UHFFFAOYSA-N 156.228 3.202 30 40 AGEB CCCCCCC[C@H](N)CC 45328506 ABMPRVXXRMEXNQ-SNVBAGLBSA-N 157.301 3.084 30 40 AGEB CC(C)(Cl)C#Cc1cccc(F)c1 95632446 SHWLZVXNUDDAPF-UHFFFAOYSA-N 196.652 3.195 30 40 AGEB C#CC1(c2ccc(Cl)cc2)CCC1 228974540 HYJZYFRIKBSIKR-UHFFFAOYSA-N 190.673 3.395 30 40 AGEB CSc1ccc(/C=C/C(C)=O)s1 165936 FHFFGJSNNRDCMS-ONEGZZNKSA-N 198.312 3.072 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)cc1C 95916490 DKDIIDVVPICCDP-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB C=C(C)C(=O)c1c(C)cccc1Cl 306341976 YLYHNJFCHQIEJU-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB CC1=C[C@@H]2C[C@H]1c1c(C#N)cccc12 39319395 YMQBVVFNGNWDQS-ZYHUDNBSSA-N 181.238 3.089 30 40 AGEB CC(C)(C)[P+](=O)C(C)(C)C 38322217 QQSIRURWBGEHFS-UHFFFAOYSA-N 161.205 3.411 30 40 AGEB CCCCCCCN1CCCCC1 100267476 PBCPROXTVFVOBC-UHFFFAOYSA-N 183.339 3.443 30 40 AGEB C=C/C(C)=C/CC(=C)C 1569986036 ALBOXQSXLOJSKS-VQHVLOKHSA-N 122.211 3.085 30 40 AGEB C=C(C)C(=O)c1ccc(Cl)s1 71499956 JCQGCVVZDBNLIN-UHFFFAOYSA-N 186.663 3.160 30 40 AGEB C=C1C=CC[C@@H]2C[C@@H]1C2(C)C 101051222 OOIIODHWVPVNLW-ZJUUUORDSA-N 148.249 3.165 30 40 AGEB CCCCn1c(C#N)ccc1CCC 226025934 XFQBVEWZXTVWEN-UHFFFAOYSA-N 190.290 3.112 30 40 AGEB [N-]=[N+]=Nc1ccc(Cl)cc1[N+](=O)[O-] 38672648 WIRNSUXJXYSMIL-UHFFFAOYSA-N 198.569 3.190 30 40 AGEB in-vitro C=CCn1c2c(c3ccccc31)CCC2 1764266 UBLXBFBSUOQDHU-UHFFFAOYSA-N 197.281 3.316 30 40 AGEB CC12C[C@@H]3C[C@@H](C1)CC(C#N)(C3)C2 100019739 JIQCJFNAOPDTGH-JYBOHDQNSA-N 175.275 3.116 30 40 AGEB SCc1cccc2ccccc12 4522201 XMFGKICZZHDQGH-UHFFFAOYSA-N 174.268 3.270 30 40 AGEB in-vitro CSc1ccc(/C=C\C(C)=O)s1 33380957 FHFFGJSNNRDCMS-ARJAWSKDSA-N 198.312 3.072 30 40 AGEB Cc1ccc(N=[N+]=[N-])c(C)c1 36928128 DWVGFQDASGUNIB-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB N#Cc1cc(Cl)cc(C2CC2)c1 238534103 NFDHJFJAGGORFA-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB C=C(C)CCc1ccc(OC)c(F)c1 43502463 AQDKRNUSAUOLDE-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB CC[C@H](C)C(=O)/C=C/c1ccccc1 1570355 WFGOLZASNPMUPD-USKTWTLRSA-N 188.270 3.315 30 40 AGEB C/C=C\C#CC#C/C=C/C=C\CC 104203376 OUUDSRYJNWAHPD-IBTSNSMOSA-N 170.255 3.092 30 40 AGEB CC(C)(/C=N\O)Sc1ccccc1 16322600 SFHMSAMZXWRRMZ-FLIBITNWSA-N 195.287 3.017 30 40 AGEB C=C(C)Cc1ccc(F)c(C)c1 71790246 AVSKWYXUVSMHQH-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB CCCCCCC/N=N/C 104103769 AOWOCTFCERSCNM-MDZDMXLPSA-N 142.246 3.039 30 40 AGEB C#C[C@@H](C[C@@H](C)CC(C)(C)C)N(C)C 1693485 QEROTBXHARNRBE-NEPJUHHUSA-N 195.350 3.012 30 40 AGEB CCC[C@H](C#N)C(CC)CC 5560997 CZBBCRLHRCCMCQ-SNVBAGLBSA-N 153.269 3.362 30 40 AGEB C=CC[C@H](O)c1ccc2ccccc2c1 34622510 GHJVRHSWROEZKR-AWEZNQCLSA-N 198.265 3.449 30 40 AGEB CCc1ccc(C2(C#N)CCC2)cc1 84449479 QKQCZAHPEMEKSN-UHFFFAOYSA-N 185.270 3.194 30 40 AGEB CC[C@H](S)c1ccccc1F 96378882 SJXZYXKHTOGJHN-VIFPVBQESA-N 170.252 3.207 30 40 AGEB C/C=C\C(=O)OCCCCCCCC 100313298 HULBECQFWZPEBI-WMZJFQQLSA-N 198.306 3.466 30 40 AGEB C=CCCc1ccc(C)c(C)c1 71795099 DRMFMZUPXVPDOO-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB CC(C)[C@H]1CC(=O)C=C2CCCC[C@@H]21 4026718 RDSXSBDWUFIODU-QWHCGFSZSA-N 192.302 3.348 30 40 AGEB biogenic CC1=CC[C@H](C(C)(C)S)CC1 14588869 ZQPCOAKGRYBBMR-VIFPVBQESA-N 170.321 3.441 30 40 AGEB endogenous,in-man Cc1ccc(N=[N+]=[N-])cc1C 36928129 GKGBEJGOTXYPGV-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB CC1=C[C@H]2C[C@@H]1c1c(C#N)cccc12 39319394 YMQBVVFNGNWDQS-JQWIXIFHSA-N 181.238 3.089 30 40 AGEB C=C(Br)CCCC 136020237 WRAXOEFICNTJOB-UHFFFAOYSA-N 163.058 3.085 30 40 AGEB CCCCCCCC(=O)NCCCC 1615228 YWTVKALTZBSCHL-UHFFFAOYSA-N 199.338 3.263 30 40 AGEB C=CC(=O)OCCCCCCCCC 1841111 MDYPDLBFDATSCF-UHFFFAOYSA-N 198.306 3.466 30 40 AGEB CCCCCOc1ccc(C#N)cc1 2512560 ANZLXEJIUCCEBJ-UHFFFAOYSA-N 189.258 3.127 30 40 AGEB C=CCCNCc1ccc(Cl)cc1 70591486 KYBIPVATEPYLKE-UHFFFAOYSA-N 195.693 3.006 30 40 AGEB C=C(c1ccc(F)cc1)C1CC1 1609581 YLAUWEDWRUWPNX-UHFFFAOYSA-N 162.207 3.249 30 40 AGEB Cc1ccc([C@H](C)S)cc1C 26515689 UFSMVZNXMUXXJO-VIFPVBQESA-N 166.289 3.294 30 40 AGEB C=CCc1cc(C)c(OC)cc1C 43505100 AOWFGTJQMJUXCW-UHFFFAOYSA-N 176.259 3.041 30 40 AGEB CCCCCCCNCC1CCC1 59191649 GEMRKSAVLJQSHL-UHFFFAOYSA-N 183.339 3.347 30 40 AGEB CC(C)CCC[C@@H](C)C/C=N/O 4266770 NFWQKRXFFKMVKP-MXBGMFSPSA-N 171.284 3.299 30 40 AGEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C#N 35606069 AWVUYKHSNNYPOX-VWYCJHECSA-N 165.280 3.218 30 40 AGEB in-vitro C=C(C)Cc1cc(F)c(F)cc1OC 43502401 NRNZISGTWLAJCB-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB N#Cc1ccc2c(Cl)cccc2c1 71256781 KUOUXFRSMZDZFR-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB CCCCCCCC[C@H](C)C(=O)O 2528275 SAOSCTYRONNFTC-JTQLQIEISA-N 186.295 3.458 30 40 AGEB Cc1cc(C)c(CCS)cc1C 71498561 UXGFWUZTBYDHFO-UHFFFAOYSA-N 180.316 3.084 30 40 AGEB CCCCCCC[C@@H](CC)C(=O)O 100060645 YRCGAHTZOXPQPR-SNVBAGLBSA-N 186.295 3.458 30 40 AGEB Cc1ccc(Cl)cc1C#CC1CC1 95631735 AFEXQOBNPDHZIW-UHFFFAOYSA-N 190.673 3.410 30 40 AGEB C[C@H](C=O)C1CCC(C)(C)CC1 107404346 BJUHJBZTZQFXJE-SECBINFHSA-N 168.280 3.038 30 40 AGEB CC(/C=C/c1ccc(Cl)cc1)=N\O 6541971 YOUBYEFJHQOASU-NQPRBDNZSA-N 195.649 3.203 30 40 AGEB C=C[C@H](CCCCC)OC(=O)CC 21999717 JXIWFCAUMLSOOO-SNVBAGLBSA-N 184.279 3.075 30 40 AGEB N#CCCCCC[C@@H]1CCCC(=O)C1 43210757 HRTVFXYIYSTTLL-LLVKDONJSA-N 193.290 3.220 30 40 AGEB C=CCCC(=O)c1ccccc1Cl 70593533 NZZILKDGDFVILI-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB Cc1c(C#N)sc2ccccc12 172483 LYZMXDSIWAPCLH-UHFFFAOYSA-N 173.240 3.081 30 40 AGEB C=CCC[C@@]1(C)OCC(C)(C)[C@@H](C)O1 1689313 MMJUMMFVHWMZLA-PWSUYJOCSA-N 198.306 3.130 30 40 AGEB N#Cc1cc2c[nH]c3cccc(s1)c23 196825227 UEBYJKYXMDDILY-UHFFFAOYSA-N 198.250 3.254 30 40 AGEB Cc1cccc(C)c1N=[N+]=[N-] 31334839 FLZCAAYTAPDGMH-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB C=C(C)CCCCO[C@H]1CCCCO1 43502577 LKXSLHMGWGEHAT-GFCCVEGCSA-N 198.306 3.276 30 40 AGEB C=CCc1cc(C)ccc1C 71795061 ZPRGJRXDRKNNSL-UHFFFAOYSA-N 146.233 3.032 30 40 AGEB C(\Oc1ccc2ccccc2c1)=C1\CO1 26893509 QJMZZDJSSQEXTP-MDWZMJQESA-N 198.221 3.090 30 40 AGEB C=CCSc1cc(F)cc(F)c1 95733082 FFXWOXXOWQDYDJ-UHFFFAOYSA-N 186.226 3.243 30 40 AGEB N#Cc1ccc(Nc2ccccc2)cc1 19867408 CDJDZWDNBFIGKY-UHFFFAOYSA-N 194.237 3.302 30 40 AGEB in-vitro N#CC1(CSc2ccccc2)CC1 85390216 GRNHRPBCHBGPHH-UHFFFAOYSA-N 189.283 3.082 30 40 AGEB Cc1cc(C)cc(C(C)(C)C#N)c1 34273108 XAZSXJIAAJEONQ-UHFFFAOYSA-N 173.259 3.105 30 40 AGEB in-vitro C=CCC1=C(C)C[C@H]2CCC(=O)C=C12 1615925 HCGMOUUTCMZXFP-SNVBAGLBSA-N 188.270 3.188 30 40 AGEB C=CCCc1ccccc1OCC 43208744 UZXDEOTUBHXAGF-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=C(C)/C=C\C=C(C)C 80135677 UTPOSGXXIJEVFD-WAYWQWQTSA-N 122.211 3.085 30 40 AGEB Cc1sc2ccccc2c1CC#N 2513859 UWUXWZGZVRSBQS-UHFFFAOYSA-N 187.267 3.276 30 40 AGEB C#CCCCCCCCCC#C 2528346 DVVJEEGECYXPEC-UHFFFAOYSA-N 162.276 3.374 30 40 AGEB CC(C)[C@H]1CCC2=CC(=O)CC[C@@H]2C1 5761423 XQKOWLJBFQBFMO-WDEREUQCSA-N 192.302 3.348 30 40 AGEB in-vitro CC[C@H](C)Sc1ccc(C#N)cc1 19870132 YZHQPTUFAUXWOY-VIFPVBQESA-N 191.299 3.449 30 40 AGEB C=C(C)CCCC(=C)C 2528347 JYTKDPUEUXPAOI-UHFFFAOYSA-N 124.227 3.309 30 40 AGEB C=C(C)C(=O)c1ccc(SC)cc1 83265321 IIDVLBLKMJXQBR-UHFFFAOYSA-N 192.283 3.167 30 40 AGEB C=C(C)Cc1cccc(C)c1C 71795071 ZHYSTHIDKMNPAZ-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB CCc1ccccc1C#CC1CC1 95632124 GPVLMMOCCJJKGT-UHFFFAOYSA-N 170.255 3.011 30 40 AGEB C=CCc1cc(C)c(C)cc1C 71795201 ZHRXTPCHUMMTPV-UHFFFAOYSA-N 160.260 3.340 30 40 AGEB N#Cc1ccc2ccc(Cl)cc2c1 108371557 JFBVJRSZGRZILU-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB C=CCc1ccc(Cl)cc1F 71795227 PPUFMBGOWOQXPM-UHFFFAOYSA-N 170.614 3.208 30 40 AGEB CCCC#Cc1ccc(OCC)cc1 95632077 OKZDHDCXFXWGHU-UHFFFAOYSA-N 188.270 3.237 30 40 AGEB CCCCCCC/N=N\C 104103765 AOWOCTFCERSCNM-KTKRTIGZSA-N 142.246 3.039 30 40 AGEB CCc1ccccc1C(=O)C=C(C)C 169145863 WLIDRWNRNIADAN-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB CC(C)[C@@H](C)Nc1ccc(C#N)cc1 19951192 CMBRLXNNHKXMFK-SNVBAGLBSA-N 188.274 3.015 30 40 AGEB [N-]=[N+]=Nc1cnc2ccccc2c1 39212423 CFIHQMVJDWKMMI-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB N#Cc1ccc2cc(Cl)ccc2c1 108371553 VIJMEUNAVBOWBY-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB C=C(C)/C=C(/C)CC(=C)C 83253349 ZHGQAJFRWAXWEK-POHAHGRESA-N 136.238 3.475 30 40 AGEB Cc1cc(C)cc(C#CC2CC2)c1 95633051 YXRNAACDVSVMJO-UHFFFAOYSA-N 170.255 3.065 30 40 AGEB C=CCC[C@]1(C)OCC(C)(C)[C@H](C)O1 1689314 MMJUMMFVHWMZLA-CMPLNLGQSA-N 198.306 3.130 30 40 AGEB Nc1ccccc1/N=C/c1ccccc1 6276804 CSRSTILEXCMIAW-XNTDXEJSSA-N 196.253 3.019 30 40 AGEB C=CCOc1cccc2ccccc12 6820051 YNYMCUPQXZBCJN-UHFFFAOYSA-N 184.238 3.405 30 40 AGEB C=C(C)Cc1cccc(OCC)c1 43502453 LXLBJGANILMFKY-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB CCCCc1ccc(C#N)n1C(C)C 226026863 TUYNUBJGYCKTTJ-UHFFFAOYSA-N 190.290 3.283 30 40 AGEB C=CC[C@@H]1C=Cc2ccccc21 1691210 CUTPMEVNBWCXGK-SNVBAGLBSA-N 156.228 3.373 30 40 AGEB N#CCCCOc1cccc(Cl)c1 19487512 MQFQUIIIMDMFLN-UHFFFAOYSA-N 195.649 3.023 30 40 AGEB C(=N\Nc1ccccc1)\c1ccccc1 31342637 JGOAZQAXRONCCI-KAMYIIQDSA-N 196.253 3.133 30 40 AGEB CC1(C)[C@H]2CC/C(=N\O)[C@@]1(C)CC2 100363405 JOQZFTCJRGOUEB-WZIROQLVSA-N 181.279 3.053 30 40 AGEB C[C@@H](S)c1ccccc1Cl 19421480 LNABFJUDGPKURG-ZCFIWIBFSA-N 172.680 3.331 30 40 AGEB in-vitro CCC(C)(C)C1CCC2(CC1)CO2 55026905 FZDLKKJXTWGKSP-UHFFFAOYSA-N 182.307 3.382 30 40 AGEB CCCCC[C@H](C#N)CCC(C)=O 2036696 GAWPQAMCBGNIAM-NSHDSACASA-N 181.279 3.076 30 40 AGEB CC[C@H](C)CNc1ccc(C#N)cc1 20091285 HQMWIVCHJAQITB-JTQLQIEISA-N 188.274 3.016 30 40 AGEB C=C1N(C)c2ccc(C)cc2C1(C)C 104513282 YYLKYJXVNOCHAW-UHFFFAOYSA-N 187.286 3.236 30 40 AGEB C[C@@H](C=O)c1ccc(C(C)(C)C)cc1 1063078 SNOVXNPIRUDJNG-JTQLQIEISA-N 190.286 3.287 30 40 AGEB CCCCCc1ccc(/C=N/O)cc1 2568145 RWRBIFAHYUXCHC-JLHYYAGUSA-N 191.274 3.227 30 40 AGEB C/C(=N/O)c1cccc2ccccc12 17163516 KHNGQTJKEPANSZ-LCYFTJDESA-N 185.226 3.038 30 40 AGEB C#Cc1cccc(Oc2ccccc2)c1 39259819 RUPJOPCERIEGFU-UHFFFAOYSA-N 194.233 3.460 30 40 AGEB C=C(Cl)CCc1ccccc1OC 85650692 NUEGIWHWNVFTFF-UHFFFAOYSA-N 196.677 3.380 30 40 AGEB C/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C 4701451 NUWFQLFOAKRPIR-ZGDLBVRFSA-N 195.306 3.299 30 40 AGEB CCCCCCCCSCCN 100753349 AFDAEAPGJFMQOY-UHFFFAOYSA-N 189.368 3.039 30 40 AGEB C=C(C)c1cccc2cnccc12 575422048 FITSOUYTGSESEY-UHFFFAOYSA-N 169.227 3.268 30 40 AGEB C=C[C@@H](C)c1c(C)cc(C)cc1O 17014300 YETQHQAASMKVTM-SECBINFHSA-N 176.259 3.299 30 40 AGEB C=C(C)Cc1ccc(OC)cc1C 43208823 GTRXCKBYDXGDIY-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB C=C(C)CCCCCC(=C)CO 95486394 UEUOZEZTCKMUCT-UHFFFAOYSA-N 168.280 3.062 30 40 AGEB CC(C)=CC(=O)c1ccccc1C 100220207 WMEWTSLXKFECOV-UHFFFAOYSA-N 174.243 3.144 30 40 AGEB Oc1ccc(N=Cc2ccccc2)cc1 254511928 BVTLIIQDQAUXOI-UHFFFAOYSA-N 197.237 3.143 30 40 AGEB CCc1cccc(C(=O)C=C(C)C)c1 234131666 BTLJYOAPBZAMKI-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C=CCCc1ccc(C)c(F)c1 95902361 BRGJPKWJDDYBSH-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C=C(C)C/N=C\[C@@]1(C)CCC(C)=CO1 102903589 XYIHSSNGADVMNH-FNWMBBJUSA-N 193.290 3.106 30 40 AGEB C[C@@]12CCCCC1=CC(=O)CCC2 2032464 SQMNBJSTOPFIKL-LBPRGKRZSA-N 178.275 3.246 30 40 AGEB C=C(C)C(=O)c1cccc(Cl)c1 86022199 IMCGVODXCDQYRE-UHFFFAOYSA-N 180.634 3.099 30 40 AGEB Oc1ccc(/C=N\c2ccccc2)cc1 96171500 KAFOXNBOSQXQDL-UVTDQMKNSA-N 197.237 3.143 30 40 AGEB CCOc1ccccc1[C@H](C)S 20476657 CNFPFJMPZMJMEN-QMMMGPOBSA-N 182.288 3.076 30 40 AGEB CC(=O)C/C(C)=N\c1ccc(C)cc1 104226878 GNNABOZHZDZBOI-RAXLEYEMSA-N 189.258 3.067 30 40 AGEB CC1(C)[C@@H]2CC/C(=N\O)[C@@]1(C)CC2 13405717 JOQZFTCJRGOUEB-OICQHFNNSA-N 181.279 3.053 30 40 AGEB C[C@@H](C#N)Sc1ccc(Cl)cc1 48102483 CNELLFZIIMNSIN-ZETCQYMHSA-N 197.690 3.344 30 40 AGEB CCCn1cc(C(C)(C)C)cc1C#N 78404886 ZEPCDMXGCMNSHU-UHFFFAOYSA-N 190.290 3.067 30 40 AGEB C=C1C=C2CCCC[C@H]2CC1 1721664 HATPECIEFXNJRH-JTQLQIEISA-N 148.249 3.453 30 40 AGEB Cc1ccc([C@H](C)S)c(C)c1 34957584 RLRLDBQUUIKFLI-VIFPVBQESA-N 166.289 3.294 30 40 AGEB Cc1c(Cl)cccc1CCS 95729326 SOWUZZWAEAKDMZ-UHFFFAOYSA-N 186.707 3.121 30 40 AGEB CC/C=C/CCCCCC=O 5447640 UZFFFFWQKMPLAC-ONEGZZNKSA-N 154.253 3.102 30 40 AGEB C[C@H](/N=C/C(F)F)c1ccccc1 2379594 MOMZKLAUXURNPG-MTDSNMTDSA-N 183.201 3.084 30 40 AGEB [O-][N+]#Cc1c(Cl)cccc1Cl 5784333 XACGZMBUDCYGPB-UHFFFAOYSA-N 188.013 3.172 30 40 AGEB C=CCCC(=O)c1c(F)cccc1F 86477423 MJVYPVDEKJYFNW-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB CCCCCCC[C@@H](O)C(F)(F)F 95676561 ZPKPJIUKYONDSL-MRVPVSSYSA-N 198.228 3.270 30 40 AGEB C=C(Cl)Cc1ccc(F)cc1C 606259099 MOFARLKBCVSIQT-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB C=C(CCC)c1ccccc1 2564060 ANGVCCXFJKHNDS-UHFFFAOYSA-N 146.233 3.500 30 40 AGEB CCCCCCC[C@@]1(C)CC(=O)O1 604938647 MXDRYBWWFYWBFD-NSHDSACASA-N 184.279 3.053 30 40 AGEB C=C(C)/C=C\CC(=C)C 83253352 BEVRACFYDJMTEY-WAYWQWQTSA-N 122.211 3.085 30 40 AGEB C=C(C)Cc1cc(F)c(OC)cc1F 953039221 CKKOFZKXQGWTOO-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB CCCCCC1(C=O)CC(C)C1 96509205 UWSOHTJQYLUBIA-UHFFFAOYSA-N 168.280 3.182 30 40 AGEB C=CC[C@H](N)c1ccc2ccccc2c1 54440478 NQRQKHFRLBZQTH-AWEZNQCLSA-N 197.281 3.416 30 40 AGEB CCn1cccc1/C=N/c1ccccc1 408932417 CBEDGBHRIHDBNP-SDNWHVSQSA-N 198.269 3.259 30 40 AGEB C[P+]1(Cc2ccccc2)CC=CC1 60169585 OMCQLSXGOOZGGO-UHFFFAOYSA-N 191.234 3.404 30 40 AGEB C/C=C/C(=O)c1cccc(CC)c1 234132401 JKZSAHMMKJRWBZ-ZZXKWVIFSA-N 174.243 3.008 30 40 AGEB CC(C)=NNc1nccc2ccccc12 12363960 VCHOAXZHUOGTCM-UHFFFAOYSA-N 199.257 3.043 30 40 AGEB C=C(Cl)Cc1ccc(C)cc1F 71795233 LIUZGEIPIOXJPW-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB C/C=C(/C)C#Cc1ccccc1 199570609 YTODPMXVDDUJFQ-JYOAFUTRSA-N 156.228 3.004 30 40 AGEB Oc1cccc(/C=N\c2ccccc2)c1 409212577 QTLFYSBCTXDWKE-UVTDQMKNSA-N 197.237 3.143 30 40 AGEB C=C(Cl)Cc1ccc(C)c(F)c1 71795207 DQZTWGRCHNEKFC-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB C=CCCc1ccc(F)cc1F 71795249 PPFIGPBGQGDIPA-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB Cc1c(C)c(C)c(C#N)c(C)c1C 2560622 NCDPYDGGUAKABA-UHFFFAOYSA-N 173.259 3.100 30 40 AGEB C=C(C)Cc1cc(C)cc(C)c1 71795117 RLXRIMIZOWFHTM-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=C(Cl)CCc1ccc(OC)cc1 85650699 AHQITWFUEZMKBL-UHFFFAOYSA-N 196.677 3.380 30 40 AGEB CCC(C)(C)c1ccc(CC#N)cc1 2163479 YDBYYRNJQCDFNM-UHFFFAOYSA-N 187.286 3.440 30 40 AGEB C[C@H]1C[C@@H](S)CC(C)(C)C1 20476602 LCDWLNISHUZXRB-JGVFFNPUSA-N 158.310 3.131 30 40 AGEB C=CCCC(=O)c1ccc(F)c(F)c1 70593448 MQHSTKOVDZLAOD-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB CCCC#Cc1ccc(F)c(C)c1 95632357 WRRDIKHKVFMHHF-UHFFFAOYSA-N 176.234 3.286 30 40 AGEB C/C=C/C=C1\C(C)=CC(=O)CC1(C)C 33953549 CBQXHTWJSZXYSK-DVIJZSFDSA-N 190.286 3.434 30 40 AGEB in-vitro,metabolite C=C(C)Cc1cc(F)ccc1C 71795236 YITVPPMHVFJVAY-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB Cc1cccc(/N=C\c2cccn2C)c1 409095181 HIBYDAFMJMIYMZ-UVTDQMKNSA-N 198.269 3.084 30 40 AGEB C=CCCC(=O)c1cccc(C)c1C 168406676 LSQHFSGQBNOKAM-UHFFFAOYSA-N 188.270 3.452 30 40 AGEB C(=N/c1ccccc1)\c1ccco1 48216 PCDRATAUXKUHBS-FMIVXFBMSA-N 171.199 3.030 30 40 AGEB C=C(C[C@@H]1CCC=C[C@@H]1C)OC(C)=O 4705655 DCCSKQLUFMFAFQ-CABZTGNLSA-N 194.274 3.056 30 40 AGEB CC[C@@H](C)c1ccc(/C(C)=N/O)cc1 5953918 BNUYRVBOTLKZTD-YPJZTRPGSA-N 191.274 3.398 30 40 AGEB C=C[C@H]1CC[C@H](OC(F)(F)F)CC1 952961428 OUMLJUJKPONIPQ-ZKCHVHJHSA-N 194.196 3.268 30 40 AGEB C=CCOc1c(C)cc(C)cc1C 1683653 GABMYMKTOYKZQH-UHFFFAOYSA-N 176.259 3.177 30 40 AGEB C1=CO[C@@H](/C=N/c2ccccc2)CC1 17301467 XOCGKHPYQPFRCX-GMCKNXKJSA-N 187.242 3.082 30 40 AGEB C=CCc1c(C)cccc1Cl 71795209 FRDOHJOLQKXCGL-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB C=C(O)C[C@H]1CCC=C[C@@H]1C 104368216 NTYXLIPVOWNVPD-WCBMZHEXSA-N 152.237 3.051 30 40 AGEB Cc1ccc(/N=C/c2cccn2C)cc1 196411780 WJKTUQOCHGBMQB-GXDHUFHOSA-N 198.269 3.084 30 40 AGEB C[C@@H]1CC[C@H]2C(=CC(=O)CC2(C)C)C1 5052604 OHKRINGDNODYOX-SKDRFNHKSA-N 192.302 3.348 30 40 AGEB C=C(C)CCc1cccc(OC)c1 32145611 IEFVXKWQROXFHN-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB N#Cc1cc(F)c(Cl)cc1Cl 12359219 XZBZWBDTFUFZSU-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB in-vitro [N-]=[N+]=Nc1ccnc2cc(F)ccc12 16942219 WLSDKCWDIUJGOG-UHFFFAOYSA-N 188.165 3.316 30 40 AGEB [N-]=[N+]=Nc1nc2ccccc2s1 16991130 ACOBHADKZWDQNB-UHFFFAOYSA-N 176.204 3.238 30 40 AGEB CC[C@@H](C)CNc1ccc(C#N)cc1 20091283 HQMWIVCHJAQITB-SNVBAGLBSA-N 188.274 3.016 30 40 AGEB N#C[C@H]1CC[C@@H]2CCCC[C@@]2(C#N)C1 4829653 VAMLGOAXGIIFTL-SRVKXCTJSA-N 188.274 3.010 30 40 AGEB CC[C@@H](S)c1ccc(OC)cc1 20476629 WTFMVZDFEONCPT-SNVBAGLBSA-N 182.288 3.076 30 40 AGEB C=CCc1cccc(C(F)(F)F)c1 71795170 HDLGZDRIUUSZOM-UHFFFAOYSA-N 186.176 3.434 30 40 AGEB C=CCSc1ccc(OC)cc1C 95733077 UBLJZGIRQAHSIH-UHFFFAOYSA-N 194.299 3.282 30 40 AGEB CC(C)Cc1ccc(C#N)n1C(C)C 226023108 HPCLQRXNIKAOEE-UHFFFAOYSA-N 190.290 3.139 30 40 AGEB C[S+]=c1sc2ccccc2s1 5886612 KPMASOTVMNCZMA-UHFFFAOYSA-N 199.345 3.207 30 40 AGEB c1ccc(-c2ccc([C@H]3CO3)cc2)cc1 6116740 KLLPVNAKBNBWMY-CQSZACIVSA-N 196.249 3.425 30 40 AGEB C/C=C/C(=O)c1cc(Cl)ccc1C 95916605 MJSZDYPMENNJFJ-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB CC(C)c1cccc(CCS)c1 95729277 MBUUYVAPCCKJRD-UHFFFAOYSA-N 180.316 3.282 30 40 AGEB C/C=C/C(=O)c1cccc(F)c1Cl 307708743 KBSLUXTVVJLEIA-DUXPYHPUSA-N 198.624 3.238 30 40 AGEB CCOc1ccc2cc(C#N)ccc2c1 39220406 IMPMRSUQFSFUPM-UHFFFAOYSA-N 197.237 3.110 30 40 AGEB N#CC1(c2ccc(Cl)c(F)c2)CC1 95642961 INWIJVDPECVGSV-UHFFFAOYSA-N 195.624 3.034 30 40 AGEB C=C(C)/C=C\c1ccccc1 95611677 ACRSJMISSHCALU-HJWRWDBZSA-N 144.217 3.276 30 40 AGEB CCCCCCC[C@@H](C)CC(=O)O 100423011 ZGDHFHMCRRTRAW-SNVBAGLBSA-N 186.295 3.458 30 40 AGEB C=C/C(C)=C/C[C@H](OC(C)=O)C(=C)C 33953663 ROSNLJMZUQKTFF-PMDBQALLSA-N 194.274 3.017 30 40 AGEB CC(C)CC#Cc1cccs1 95632796 NRNIZGUASHJEEL-UHFFFAOYSA-N 164.273 3.146 30 40 AGEB CC(C)c1ccc(CCS)cc1 58519731 MJYVKOGBOBKBIB-UHFFFAOYSA-N 180.316 3.282 30 40 AGEB CCC#CCCCCCCCCO 2572234 MIDXCKJJIFQOLT-UHFFFAOYSA-N 182.307 3.123 30 40 AGEB C/C=C(/C)[C@@H](C#N)CCCC 16927798 REIMSLABJWVWNY-HYHWUIIZSA-N 151.253 3.283 30 40 AGEB C=C(Cl)Cc1cccc(C)c1 2567507 TVWFKYCFNFQIAK-UHFFFAOYSA-N 166.651 3.290 30 40 AGEB Cc1cc(C)c(C)c(C#[N+][O-])c1C 4897001 MEAZFTNDZHVRDA-UHFFFAOYSA-N 175.231 3.099 30 40 AGEB C=C(Cl)Cc1cc(F)ccc1C 71795237 JACBDHWPTLFSCQ-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB C=CCCCCCCC(=O)OCC 2009337 SOSSRQZGHXOQQE-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB Cc1ccc(SC(C)(C)C=O)cc1 2561381 HFXCGBGFFHWILR-UHFFFAOYSA-N 194.299 3.065 30 40 AGEB in-vitro C=CCNCc1cccc2ccccc12 6855933 FZYKMXDMHIZDEQ-UHFFFAOYSA-N 197.281 3.115 30 40 AGEB C#CCCCC[C@@H](C)CC 95890284 ILTCNNWNFZMWTJ-JTQLQIEISA-N 138.254 3.226 30 40 AGEB C=CC[C@@H](O)c1ccc(SC)cc1 95731552 FOGSRDGMVWIGPN-LLVKDONJSA-N 194.299 3.018 30 40 AGEB C=C(C)CCCCCCC#N 15020305 DBSUJVBNZJMCGW-UHFFFAOYSA-N 151.253 3.427 30 40 AGEB C=C1CCCCCCC1 1710253 GQRWNDZUODCEAJ-UHFFFAOYSA-N 124.227 3.287 30 40 AGEB C=CCCCc1cccc(OC)c1 43505140 ANKOXDABAMXRRL-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=C(C)/C=C/c1ccccc1 95611672 ACRSJMISSHCALU-CMDGGOBGSA-N 144.217 3.276 30 40 AGEB CC12C[C@H]3C[C@H](C1)CC(C#N)(C3)C2 100019744 JIQCJFNAOPDTGH-QYNFOATHSA-N 175.275 3.116 30 40 AGEB CCCCCC/C=C/OC 114054154 IDKYKDRVXLOELJ-CMDGGOBGSA-N 142.242 3.117 30 40 AGEB Cc1cc(C)c(CCS)c(C)c1 58519733 WUZYDTIMMNGKJE-UHFFFAOYSA-N 180.316 3.084 30 40 AGEB C=CC/N=C1/C=C(C)CC(C)(C)C1 104361605 QKSABINCHDBILU-QBFSEMIESA-N 177.291 3.380 30 40 AGEB CC(C)CC#Cc1cc(F)cc(F)c1 95631916 UZTLFIKWSBZMDY-UHFFFAOYSA-N 194.224 3.362 30 40 AGEB CCC[C@@H](C#N)C(CC)CC 1715202 CZBBCRLHRCCMCQ-JTQLQIEISA-N 153.269 3.362 30 40 AGEB C=C(C)CCCCCCOC(C)=O 2579423 PGYDXWSTLYSRPL-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB C=CCc1ccccc1Cl 2504786 MMNZJCWUBKBTNG-UHFFFAOYSA-N 152.624 3.069 30 40 AGEB C=C(Cl)Cc1cccc(N(C)C)c1 43208738 CDLKDCAMTZLOEZ-UHFFFAOYSA-N 195.693 3.048 30 40 AGEB C=CCCC(=O)c1ccc(C)cc1C 84451132 WWELBGTYGVYEKR-UHFFFAOYSA-N 188.270 3.452 30 40 AGEB CC[C@@H](C)C(=O)/C=C/c1ccccc1 1570353 WFGOLZASNPMUPD-PBQZMEPESA-N 188.270 3.315 30 40 AGEB C=C(C)C[C@H]1C=CC[C@H](CC(=C)C)N1 4298794 IPEKJIHMWYWWCB-CHWSQXEVSA-N 191.318 3.206 30 40 AGEB C=C(C)Cc1ccc(Cl)c(OC)c1 43502347 YKBSWKWDUKQRJT-UHFFFAOYSA-N 196.677 3.467 30 40 AGEB CCCCCC#C[Si](C)(C)C 195995431 ZEUUFOPEEQSBDA-UHFFFAOYSA-N 168.356 3.448 30 40 AGEB CCC/C=N/c1ccccc1 16892320 LPXPSTWBTULMJE-PKNBQFBNSA-N 147.221 3.189 30 40 AGEB C=CC[C@@H](O)[C@]1(C)CCC(C)=C[C@@H]1C 4025741 MTPLJAXATTYXJL-YNEHKIRRSA-N 194.318 3.306 30 40 AGEB biogenic CC(C)C[C@H](C=O)c1ccccc1 84324973 MXDVKULGFNGWCF-GFCCVEGCSA-N 176.259 3.015 30 40 AGEB in-vitro C=C(O)C[C@H]1CCC=C[C@H]1C 104368213 NTYXLIPVOWNVPD-PSASIEDQSA-N 152.237 3.051 30 40 AGEB CCc1ccc(N=[N+]=[N-])cc1 34729691 FKNVPEYWUNMHOR-UHFFFAOYSA-N 147.181 3.191 30 40 AGEB C=C(C)C(=O)c1ccc(F)cc1Cl 86022765 KDCSBTJJEGANFS-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB CCCCCCCCCNCCC#N 2528071 CAFGPNNBWKTIMV-UHFFFAOYSA-N 196.338 3.240 30 40 AGEB in-vitro CC(C)c1ccc([C@@H](C)C=O)cc1 5761625 IZQUWQPXCQLTJY-JTQLQIEISA-N 176.259 3.112 30 40 AGEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](S)C2 100536875 YZBDTMJKESVEBP-NQMVMOMDSA-N 170.321 3.131 30 40 AGEB N#CC1CCC(c2ccccc2)CC1 34089736 ZBTVTAHVQRAIMW-UHFFFAOYSA-N 185.270 3.484 30 40 AGEB in-vitro CCC(=O)/C=C/c1ccc(Cl)cc1 1560236 UJJNGTBRZSXFRI-VMPITWQZSA-N 194.661 3.332 30 40 AGEB Cc1ccc(C)c(N=[N+]=[N-])c1 36928130 HNHYOVLOYHXHKT-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB Cc1cccc(N=[N+]=[N-])c1C 36928119 VPJNXYDJNYCAGY-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB CCc1ccc(CC(C)(C)C=O)cc1 1252236 JFTSYAALCNQOKO-UHFFFAOYSA-N 190.286 3.017 30 40 AGEB C=C(C)CCCCCCC(=O)OCC 2567431 HBTLUNBEMCNBPS-UHFFFAOYSA-N 198.306 3.466 30 40 AGEB Cc1cccc([C@@H](C#N)C(C)C)c1 41198727 YKIGTOSSJPAVKK-LBPRGKRZSA-N 173.259 3.258 30 40 AGEB in-vitro Cc1ccc2[nH]c3c(c2c1)CC[C@H]3C#N 433393 WWDMOHMEKFGVHT-VIFPVBQESA-N 196.253 3.030 30 40 AGEB C=C(C[C@H]1CCC=C[C@@H]1C)OC(C)=O 4705653 DCCSKQLUFMFAFQ-JOYOIKCWSA-N 194.274 3.056 30 40 AGEB C1=C/[C@@H]2O[C@H]2CCCCCCCC/1 5566849 NYMKUVGGUJBFLX-JONLBCGYSA-N 180.291 3.444 30 40 AGEB C/C=C/C(=O)c1cccc(C)c1Cl 306338962 JFIUQFWZEXUUNG-HWKANZROSA-N 194.661 3.407 30 40 AGEB C=C(Cl)Cc1ccccc1OCC 43208767 JLSUHPSTSFJDBT-UHFFFAOYSA-N 196.677 3.380 30 40 AGEB C=C(Cl)Cc1cc(F)ccc1F 606261495 ARAUPOZPSAHKOG-UHFFFAOYSA-N 188.604 3.260 30 40 AGEB O=CCc1ccc(-c2ccccc2)cc1 2581188 OIDMZCMVYZLDLI-UHFFFAOYSA-N 196.249 3.095 30 40 AGEB in-vitro C[C@@H](S)c1ccc(Cl)cc1 26515850 PXILIQKXAPCUPZ-ZCFIWIBFSA-N 172.680 3.331 30 40 AGEB in-vitro [N-]=[N+]=Nc1cncc(C(F)(F)F)c1 164679757 ZMCQJQQOJHWYJN-UHFFFAOYSA-N 188.112 3.042 30 40 AGEB C1=C\[C@@H]2O[C@@H]2CCCCCCCC/1 104202090 NYMKUVGGUJBFLX-ONCZFSCLSA-N 180.291 3.444 30 40 AGEB C=CCCC(OC(C)C)OC(C)C 2022778 ZOKRGQRMQHHOHN-UHFFFAOYSA-N 186.295 3.129 30 40 AGEB CC(C)(C)C/C(=N/O)c1ccccc1 4951438 SAXOGJWJNOURPR-QBFSEMIESA-N 191.274 3.301 30 40 AGEB Cc1ccc2cc(C#N)ccc2c1 34721800 YYQROUFJRZIQNQ-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C=C(C)Cc1ccc(C)cc1F 71795231 MNIJVKSRSQIOGN-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB C=C(C)CC=C(Cl)Cl 104971633 QVUBZVXSODSSKU-UHFFFAOYSA-N 151.036 3.272 30 40 AGEB C=CC[C@]12CCCCC1=CC(=O)CC2 5105715 CNFCTAGBKZKUEB-CYBMUJFWSA-N 190.286 3.412 30 40 AGEB CCCOc1ccc([C@H](C)S)cc1 20476628 FITZXSRNAVCIGS-VIFPVBQESA-N 196.315 3.466 30 40 AGEB Cc1c(CC#N)cccc1C(F)(F)F 38529669 VSBABDIMZJXXIU-UHFFFAOYSA-N 199.175 3.080 30 40 AGEB SCCc1cccc2ccccc12 84916132 WPVLFNJWOIPANN-UHFFFAOYSA-N 188.295 3.312 30 40 AGEB C=C(C)CCc1ccccc1C#N 2567500 WRXDYGLTPCDALP-UHFFFAOYSA-N 171.243 3.067 30 40 AGEB C=CCCc1ccccc1Cl 2245283 JHDGLVZTMGOMPL-UHFFFAOYSA-N 166.651 3.459 30 40 AGEB Cc1ccc(-c2ccccc2C#N)o1 2525676 WPHQAQRPWZQMCC-UHFFFAOYSA-N 183.210 3.127 30 40 AGEB CSc1ccc(CC#N)cc1Cl 91301425 ITERPGPLGAMSND-UHFFFAOYSA-N 197.690 3.128 30 40 AGEB C=C(C)C(=O)c1cccc(C)c1C 95916810 IWQOKEUFRFEJMC-UHFFFAOYSA-N 174.243 3.062 30 40 AGEB C/C(=N\O)[C@@H]1C[C@]2(C)CC[C@@H]1C2(C)C 100363129 NUWFQLFOAKRPIR-WBAHRMSRSA-N 195.306 3.299 30 40 AGEB C=CCC[C@]1(C)OCC(C)(C)[C@@H](C)O1 1689315 MMJUMMFVHWMZLA-ZYHUDNBSSA-N 198.306 3.130 30 40 AGEB C=CCCC(=O)c1cccc(Cl)c1 70593433 IHFLMGMYVDKACS-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB N#Cc1ccc(-c2ccccc2)s1 2385693 APDUGNYROUXJBQ-UHFFFAOYSA-N 185.251 3.287 30 40 AGEB C=CCc1cc(F)ccc1OCCC 95732129 HYPJXAAHAPDQJS-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB Cc1cc(N=[N+]=[N-])c2ccccc2n1 16942230 WMEYEFUYMKUPEV-UHFFFAOYSA-N 184.202 3.485 30 40 AGEB Cc1oc2ccc(CC#N)cc2c1C 214411878 XMOJEXHPZFPDCI-UHFFFAOYSA-N 185.226 3.116 30 40 AGEB CC(C)=NNc1ccc(Cl)cc1C 70461197 JKSBCHQUMMDRFB-UHFFFAOYSA-N 196.681 3.456 30 40 AGEB C=CCCc1c(F)cccc1F 71795287 SALVKPMWJDYUSA-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB C=C(C)Cc1cc(F)ccc1F 606250644 MPIJTDAXISFUQY-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB CCCC#Cc1ccc(C)c(F)c1 95633704 ZAVSYEJVPZYQAO-UHFFFAOYSA-N 176.234 3.286 30 40 AGEB O/N=C1\CCC\C1=C\c1ccccc1 104281746 JDMKEINRMVQHKR-IGHSGFNJSA-N 187.242 3.084 30 40 AGEB C=CCCC/C=C/CNCCCC 5419861 LOEXQFLGBRUOSX-MDZDMXLPSA-N 181.323 3.289 30 40 AGEB SCCc1ccc2ccccc2c1 95729267 GPXNBMMDNQAKHZ-UHFFFAOYSA-N 188.295 3.312 30 40 AGEB CC[C@H](C#N)c1ccc(Cl)cc1 19728893 CPOQXAYHQYYHHU-MRVPVSSYSA-N 179.650 3.357 30 40 AGEB in-vitro C=C(C)C[C@H]1C=CC[C@@H](CC(=C)C)N1 4298793 IPEKJIHMWYWWCB-OLZOCXBDSA-N 191.318 3.206 30 40 AGEB C=CCc1ccccc1C(F)(F)F 71795168 ZRIGNZQCLVRNQH-UHFFFAOYSA-N 186.176 3.434 30 40 AGEB C#CCCCC1CCCCC1 2507864 RZBWOCFHDCCGNK-UHFFFAOYSA-N 150.265 3.370 30 40 AGEB Cc1cc2nc(N=[N+]=[N-])[nH]c2cc1C 33373846 HDEPHSQADGPEAD-UHFFFAOYSA-N 187.206 3.122 30 40 AGEB CCc1ccc([C@H](C)S)cc1 34957588 QEBLMEXMMSVMDS-QMMMGPOBSA-N 166.289 3.240 30 40 AGEB N#Cc1ccc2ccccc2c1Cl 39222014 UWPBZQSTQOKGLK-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB CC1(C)C2=CCCC[C@@H]2CC/C1=N/O 103835567 RDIKGIOQSIHVHA-JLDYROKLSA-N 193.290 3.363 30 40 AGEB C=C(C)CCCCCC#N 15020303 LJODDWICEVUFQX-UHFFFAOYSA-N 137.226 3.037 30 40 AGEB C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)N1 4298796 IPEKJIHMWYWWCB-QWHCGFSZSA-N 191.318 3.206 30 40 AGEB C[C@@H](S)c1ccc(F)c(Cl)c1 26516431 CSPBXNLFMWEQNN-RXMQYKEDSA-N 190.670 3.470 30 40 AGEB C=C(C)Cc1ccccc1CC 85650728 LPQAXOPVQNBYPK-UHFFFAOYSA-N 160.260 3.368 30 40 AGEB Cc1ccc(S[C@H](C)C#N)cc1C 32954459 NGQHPGXNYKSETG-SNVBAGLBSA-N 191.299 3.308 30 40 AGEB CCCCCCCC(=O)N(CC)CC 1672905 FHJRFIYKPIXQNQ-UHFFFAOYSA-N 199.338 3.215 30 40 AGEB c1ccc([C@H]2OC23CCCCC3)cc1 2036398 NEVVTFWFRCKGLF-GFCCVEGCSA-N 188.270 3.461 30 40 AGEB Cc1ccc(C#Cc2ccccc2)cc1 2571287 LENVYSAMNKKWEK-UHFFFAOYSA-N 192.261 3.395 30 40 AGEB CC(=O)/C=C/[C@@H]1[C@@H](C)CC(C)=C[C@@H]1C 4729423 FETSKTIMHFKZNF-KIHZXTENSA-N 192.302 3.370 30 40 AGEB CC1(C)C2=CCCC[C@@H]2CC/C1=N\O 16998561 RDIKGIOQSIHVHA-IAJSMXOOSA-N 193.290 3.363 30 40 AGEB CC/C(=N/O)c1ccc(C(C)C)cc1 100097781 YSDOOHWOJJPSIK-SEYXRHQNSA-N 191.274 3.398 30 40 AGEB CC(C)/N=C(/Cl)c1cccs1 12583035 XHZPNTWNMFCOPV-CSKARUKUSA-N 187.695 3.142 30 40 AGEB CCCCC[C@@H](C=O)CCC 33606605 FEFNFOUJRMDJFO-JTQLQIEISA-N 156.269 3.182 30 40 AGEB in-vitro C=C(Cl)Cc1ccc(OC)cc1C 43208821 IDQZKVFAMBJWQD-UHFFFAOYSA-N 196.677 3.299 30 40 AGEB C=C(Cl)Cc1cc(C)cc(F)c1 85650679 DJKOTFCNJCSXIW-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB CC(C)(C)CB1OC(C)(C)C(C)(C)O1 1772490904 DEGKSAAWQXWFEA-UHFFFAOYSA-N 198.115 3.125 30 40 AGEB C=C[C@H](CC)c1ccccc1 2035799 HAGOWDKLLDRZAS-SNVBAGLBSA-N 146.233 3.366 30 40 AGEB C=CCCC(=O)c1ccc(F)cc1F 34424427 PHFKIVHSWRIMHG-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB C[C@@H](S)c1cc2ccccc2o1 20476617 LAXVHYRTEAJBNA-SSDOTTSWSA-N 178.256 3.424 30 40 AGEB CCCC#Cc1cccc(C)c1C 95632032 MBMCDQHSNUCENY-UHFFFAOYSA-N 172.271 3.455 30 40 AGEB C=CCC[C@@]1(C)OCC(C)(C)[C@H](C)O1 1689312 MMJUMMFVHWMZLA-JQWIXIFHSA-N 198.306 3.130 30 40 AGEB C=C(Cl)Cc1c(F)cccc1F 606261646 JZNFDFMQYBFRSR-UHFFFAOYSA-N 188.604 3.260 30 40 AGEB C=CCc1cc(Cl)ccc1C 95902325 IIPKYMKDPHHYQM-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB C=CC[C@H](O)c1cc(Cl)ccc1C 95731587 SNNFMAUJNVVSJR-NSHDSACASA-N 196.677 3.258 30 40 AGEB CC1=CC(=O)[C@@H](c2ccccc2)CC1 2032248 HQQSYHVJFAZTTQ-GFCCVEGCSA-N 186.254 3.079 30 40 AGEB C=CC[C@H](O)c1c(C)cc(C)cc1C 59341142 UVIXAXLGWNLFTC-LBPRGKRZSA-N 190.286 3.221 30 40 AGEB CCC[C@H](C)Nc1cccc(C#N)c1 19922401 BRARBYWUPVMIAR-JTQLQIEISA-N 188.274 3.159 30 40 AGEB CCCOc1ccc([C@@H](C)S)cc1 20476627 FITZXSRNAVCIGS-SECBINFHSA-N 196.315 3.466 30 40 AGEB CCc1ccc(C(=O)C=C(C)C)cc1 117873151 ZYWAIWURHDCLEC-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C[C@]12CCCCC1=CC(=O)CCC2 1765167 SQMNBJSTOPFIKL-GFCCVEGCSA-N 178.275 3.246 30 40 AGEB C=C(C)CCCCO[C@@H]1CCCCO1 43502575 LKXSLHMGWGEHAT-LBPRGKRZSA-N 198.306 3.276 30 40 AGEB N#Cc1ccc2cccc(Cl)c2c1 71256784 SVLRPAISSNAWDN-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB C/C=C(/C)[C@H](C#N)CCCC 16927795 REIMSLABJWVWNY-BSKOKIOFSA-N 151.253 3.283 30 40 AGEB [N-]=[N+]=Nc1ccc2scnc2c1 90460973 PREPCTXICIVIOG-UHFFFAOYSA-N 176.204 3.238 30 40 AGEB CC(C)c1cc(C(C)C)c(C#N)cn1 74276956 BUZRQTRNVPQWMI-UHFFFAOYSA-N 188.274 3.200 30 40 AGEB C=C(C)C(=O)c1ccc(Cl)c(F)c1 95916296 OBNTYSSVLOGTTN-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB N#CC12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 100474914 WEGYYUWQZAELJZ-SAAXCQNUSA-N 195.693 3.088 30 40 AGEB N#Cc1c(Cl)ccc2ccccc12 34139910 QKFGNYSVQDDQIA-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB N#CCCCCC[C@H]1CCCC(=O)C1 2514094 HRTVFXYIYSTTLL-NSHDSACASA-N 193.290 3.220 30 40 AGEB N#Cc1cccc2c(Cl)cccc12 71256780 IDINQIUTUSXCIY-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB c1ccc(-c2ccc([C@@H]3CO3)cc2)cc1 6116737 KLLPVNAKBNBWMY-AWEZNQCLSA-N 196.249 3.425 30 40 AGEB c1ccc([C@@H]2OC23CCCC3)cc1 34781533 FJYULKQWDAMXEX-NSHDSACASA-N 174.243 3.071 30 40 AGEB F/C(=C\CC(F)(F)F)C(F)(F)F 98210410 KFIVWFVGGTYZCH-IWQZZHSRSA-N 196.065 3.355 30 40 AGEB C=CCc1cccc(OC(C)C)c1 43505130 SIFZHKGMTXIESV-UHFFFAOYSA-N 176.259 3.202 30 40 AGEB CC(C)[C@@](C)(C#N)Nc1ccccc1 163430 JXCZPKCACQAWAO-GFCCVEGCSA-N 188.274 3.037 30 40 AGEB C[C@H](C#N)Sc1ccc(Cl)cc1 48102487 CNELLFZIIMNSIN-SSDOTTSWSA-N 197.690 3.344 30 40 AGEB C=CC[C@@H](O)c1cccc(Cl)c1C 95731593 WJWRFZIUMGSEBE-LLVKDONJSA-N 196.677 3.258 30 40 AGEB C=CCCCCCCCCCN 2541488 PYGHKJQHDXSHES-UHFFFAOYSA-N 169.312 3.252 30 40 AGEB C=CC[C@H](O)c1cccc(Cl)c1C 95731595 WJWRFZIUMGSEBE-NSHDSACASA-N 196.677 3.258 30 40 AGEB C=CCCC(=O)c1cccc(F)c1F 168407417 KMXVVXAHVSQSAO-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB C=C(Cl)Cc1cccc(F)c1C 71795187 XDVMHPCBFRNICK-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB O=C1CCCC/C1=C/c1cccs1 35731340 AQZVRJWUZNZOFM-HJWRWDBZSA-N 192.283 3.275 30 40 AGEB Cc1ccoc1CC[C@@H](C)CC#N 68603901 CBMNKNOLVFNAAX-SECBINFHSA-N 177.247 3.070 30 40 AGEB Cc1ccc(S[C@@H](C)C#N)c(C)c1 32954736 XWXGPPOINKMBLZ-JTQLQIEISA-N 191.299 3.308 30 40 AGEB C=C(C)C(=O)c1cc(F)ccc1Cl 232579178 COFXNNQHDPUUMG-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB O=C(/C=C/c1ccco1)C1CCCC1 1681288 KDJCLVWEWFGZAD-BQYQJAHWSA-N 190.242 3.052 30 40 AGEB C=CCCc1ccc(C)cc1C 71795058 AZKCABUVGREQQZ-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=C1C[C@H](C)O[C@H](c2ccccc2)C1 2095061 GXXCNAPXUOUUFX-AAEUAGOBSA-N 188.270 3.483 30 40 AGEB biogenic C=CCCC(=O)c1ccccc1C 70593467 XIFMOMGOPRLGOO-UHFFFAOYSA-N 174.243 3.144 30 40 AGEB CCCc1ccc(CCS)cc1 57936372 QPPLOTAGMUOYBA-UHFFFAOYSA-N 180.316 3.111 30 40 AGEB CCCC#Cc1cc(C)ccc1C 95633564 YRPNTRBRBZKTNL-UHFFFAOYSA-N 172.271 3.455 30 40 AGEB N#CC1(c2cccs2)CCCC1 52901748 MAQLQBVPHNMFPQ-UHFFFAOYSA-N 177.272 3.083 30 40 AGEB N#CC1(c2ccc3ccccc3c2)CC1 101981334 VFVKQIXJEARXQP-UHFFFAOYSA-N 193.249 3.395 30 40 AGEB C=CCc1ccccc1OCCC 34142057 ZDCZHCBHMIXNCD-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB CCc1cccc(N=[N+]=[N-])c1 34974902 PLBWDBJYZNATMB-UHFFFAOYSA-N 147.181 3.191 30 40 AGEB CCCCC/C=C1\CCCC1=O 2166786 WZPGQHVPSKTELT-JXMROGBWSA-N 166.264 3.246 30 40 AGEB CC(C)(C)CC(C)(C)CS 31351899 GIHYOCFYKBPKKF-UHFFFAOYSA-N 160.326 3.379 30 40 AGEB SCc1ccc(Cl)c(Cl)c1 4802670 CEGBRSQPRQXALB-UHFFFAOYSA-N 193.098 3.423 30 40 AGEB in-vivo C=CC[C@@H](O)c1ccc(CCC)cc1 95731545 ZLGDCSWYVCDVJH-CYBMUJFWSA-N 190.286 3.249 30 40 AGEB C=C(C)Cc1ccc(Cl)cc1OC 43502345 JBCFRRSXGQCMCM-UHFFFAOYSA-N 196.677 3.467 30 40 AGEB C=CC[C@@H](O)c1c(C)cc(C)cc1C 59341139 UVIXAXLGWNLFTC-GFCCVEGCSA-N 190.286 3.221 30 40 AGEB C=CCSc1cccc(F)c1 95733058 WXORYGBPZIDPCR-UHFFFAOYSA-N 168.236 3.104 30 40 AGEB CC(C)=CC(=O)Sc1ccccc1 1574915 DUWSYFKVXXEFID-UHFFFAOYSA-N 192.283 3.272 30 40 AGEB CC[C@H](C#N)C1=CCCCC1 5599207 ZYWZNAXVKGZNCQ-SECBINFHSA-N 149.237 3.037 30 40 AGEB C=C(C)C#CC[C@H]1C[C@@H]2C=C[C@H]1C2 55260898 TUKHEPVOIMOJSK-AVGNSLFASA-N 172.271 3.168 30 40 AGEB Cc1ccc(Cl)c(C#N)c1Cl 146086556 XHIYXLRMRWWCFY-UHFFFAOYSA-N 186.041 3.174 30 40 AGEB C=C1C[C@@H](C)O[C@@H](c2ccccc2)C1 2095066 GXXCNAPXUOUUFX-DGCLKSJQSA-N 188.270 3.483 30 40 AGEB biogenic C=CCc1ccccc1OCC(C)C 95730410 NAOYRNUKJFRCEG-UHFFFAOYSA-N 190.286 3.450 30 40 AGEB CC(C)=CC(=O)c1ccccc1Cl 117873320 SPVXVVNFNRSFRJ-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB CCCCC[C@@H](C#N)CCC(C)=O 1701760 GAWPQAMCBGNIAM-LLVKDONJSA-N 181.279 3.076 30 40 AGEB CC1=CC(=O)CC[C@@H]1c1ccccc1 2045686 CSCVNZBOXIYQIN-ZDUSSCGKSA-N 186.254 3.079 30 40 AGEB C=C(Cl)Cc1ccc(F)c(F)c1 71795290 QRXHEAMENJWDGB-UHFFFAOYSA-N 188.604 3.260 30 40 AGEB C/C=C/C(=O)c1cccc(C)c1C 95916809 RMMMMHVVUSFVID-GQCTYLIASA-N 174.243 3.062 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)cc1F 232561518 AZMFLGHFZQVORE-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB C=C(C)Cc1ccc(C)c(C)c1 71795119 IEOJTZMHQAMZRW-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=CCCC(=O)c1ccc(F)c(C)c1 70593481 MRFZEQODPLWORH-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB CC(=O)/C=C/[C@H]1[C@H](C)C=C(C)C[C@H]1C 4729425 FETSKTIMHFKZNF-DKNZFQGMSA-N 192.302 3.370 30 40 AGEB CCCC(=O)/C=C/c1ccccc1 1561851 AEKQOHMTVGQNDM-MDZDMXLPSA-N 174.243 3.069 30 40 AGEB CC1(C)CCCC2=C1C[C@H](C=O)CC2 5762233 AQJANVUPNABWRU-SNVBAGLBSA-N 192.302 3.492 30 40 AGEB S[C@@H](c1ccccc1)c1ccco1 20476556 UOJJGFIEXDWYEY-NSHDSACASA-N 190.267 3.299 30 40 AGEB CCCCCCCC(=O)c1ncco1 100299694 YCDIBSKKIDXLJW-UHFFFAOYSA-N 195.262 3.218 30 40 AGEB N#CCCCc1c[nH]c2ccccc12 1708668 DMOOCXFGXNBREO-UHFFFAOYSA-N 184.242 3.014 30 40 AGEB CC[C@@H](S)c1ccc(F)cc1 26515758 FFWHKAMTGYJIPJ-SECBINFHSA-N 170.252 3.207 30 40 AGEB C=CCc1ccc(Cl)c(OC)c1 43505073 GVACEHYCMQUDRK-UHFFFAOYSA-N 182.650 3.077 30 40 AGEB Cc1ccc(Cl)cc1CCS 95729295 RMYITYHLPNPMKZ-UHFFFAOYSA-N 186.707 3.121 30 40 AGEB C=CCC1=CCCCC1 95889626 GTUOTYSUNDPMPS-UHFFFAOYSA-N 122.211 3.063 30 40 AGEB C/C(=N\c1cccnc1)c1ccccc1 12410416 YWCXENPFYSBPED-RVDMUPIBSA-N 196.253 3.222 30 40 AGEB C=C[C@@](C)(CCCC(=C)C)C(=O)O 3163904 KEXTWNQOVCKJAM-NSHDSACASA-N 182.263 3.010 30 40 AGEB Cc1ccc(C#CC2CC2)c(C)c1 95633520 KXZOCXSAEMXHIH-UHFFFAOYSA-N 170.255 3.065 30 40 AGEB C=CCCC(=O)c1ccc(CC)cc1 70593450 QQVYIKMBMCNVNZ-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C=CCc1ccc(F)cc1Cl 71795217 UZJWZDVCADQARQ-UHFFFAOYSA-N 170.614 3.208 30 40 AGEB C/C=C/C(=O)c1cc(C)c(C)cc1C 95917404 KLVLEIICGGFZTL-AATRIKPKSA-N 188.270 3.371 30 40 AGEB CC(C)=CC(=O)c1ccc(Cl)cc1 117873106 ZQCMIKSCFBBLCX-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB Fc1cc(Cl)cc(C#CC2CC2)c1 95633324 XBMLCXHHTYXDDB-UHFFFAOYSA-N 194.636 3.241 30 40 AGEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](S)C2 4362775 YZBDTMJKESVEBP-MRTMQBJTSA-N 170.321 3.131 30 40 AGEB Cc1ccccc1[C@@H](C#N)C(C)C 34256674 GTFUVNONPTVSIK-LBPRGKRZSA-N 173.259 3.258 30 40 AGEB in-vitro Cc1ccc2cccc(N=[N+]=[N-])c2n1 61875242 MSYQZEKZQYTNIU-UHFFFAOYSA-N 184.202 3.485 30 40 AGEB CCCCCCCNCCCC 79630094 SHGMQLDBSFEOED-UHFFFAOYSA-N 171.328 3.347 30 40 AGEB Cc1sc2ccccc2c1/C=N/O 307050105 LIVDDLKMWFZTJY-IZZDOVSWSA-N 191.255 3.018 30 40 AGEB C=CC/C=C\C(C)(C)C 104186253 ZGJKAUXKGMEHQL-FPLPWBNLSA-N 124.227 3.165 30 40 AGEB CC(C)(C)Sc1ccc(C#N)cc1 19870138 CJZBMYCTJNARBE-UHFFFAOYSA-N 191.299 3.449 30 40 AGEB in-vitro CC(C)n1cc(C#N)c2ccccc21 62702017 DIANQUVNTSJNPS-UHFFFAOYSA-N 184.242 3.094 30 40 AGEB N#Cc1ccc(Cc2ccccc2)cc1 6096661 CPRFNWUIJASATH-UHFFFAOYSA-N 193.249 3.149 30 40 AGEB C=C(C)Cc1ccc(OC)c(C)c1C 43502432 FVOMSWBZBANWEP-UHFFFAOYSA-N 190.286 3.431 30 40 AGEB C#CCCCCC#CCCCCC#C 91356259 ZJHGXKCKUOFPDS-UHFFFAOYSA-N 186.298 3.377 30 40 AGEB CCCCCCCCCN(C)C(C)=O 1712088 UUEFORZDCGMFHB-UHFFFAOYSA-N 199.338 3.215 30 40 AGEB C=C1C=C(C)CC(C)(C)C1 1744579 ZKXYHQFGFMZPPJ-UHFFFAOYSA-N 136.238 3.309 30 40 AGEB C/C(=N\c1ccccc1)C(F)(F)F 139433903 IFCOMYAIKCHNSU-NTUHNPAUSA-N 187.164 3.341 30 40 AGEB CCCCCCC[C@]1(C)CC(=O)O1 604938646 MXDRYBWWFYWBFD-LLVKDONJSA-N 184.279 3.053 30 40 AGEB CCCCCCCCC(=O)NC(C)C 2762648 TUTWJCBFPGCCLB-UHFFFAOYSA-N 199.338 3.262 30 40 AGEB N#CC1(c2ccsc2)CCCC1 39249362 RKJNLLUKRAQIKW-UHFFFAOYSA-N 177.272 3.083 30 40 AGEB C=C(C)c1ccc(C)cc1C 72194269 QIDIFDCCFHVZOR-UHFFFAOYSA-N 146.233 3.337 30 40 AGEB CCCCCOc1cccc(C#N)c1 11863389 AMVGEPFHWHVXRZ-UHFFFAOYSA-N 189.258 3.127 30 40 AGEB CC(C)(C)/N=C/C[Si](C)(C)C 195751513 FBKXKUUGFCDLGG-JXMROGBWSA-N 171.360 3.194 30 40 AGEB C=CCSc1ccc(OCC)cc1 95733113 KRKRDKOAKQRMJH-UHFFFAOYSA-N 194.299 3.363 30 40 AGEB CCCCCc1ccc(/C=N\O)cc1 100164915 RWRBIFAHYUXCHC-RAXLEYEMSA-N 191.274 3.227 30 40 AGEB C[C@@H](C#N)Sc1ccccc1Cl 32838757 NXNMKBDHMVYQMH-ZETCQYMHSA-N 197.690 3.344 30 40 AGEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1C#N 35606071 AWVUYKHSNNYPOX-OUAUKWLOSA-N 165.280 3.218 30 40 AGEB in-vitro O=C1C=C(/C=C/c2ccccc2)CCC1 4273536 HCPSHMLJVPPQDB-MDZDMXLPSA-N 198.265 3.379 30 40 AGEB CC(C)[C@@H]1CC(=O)C=C2CCCC[C@H]21 100742960 RDSXSBDWUFIODU-OLZOCXBDSA-N 192.302 3.348 30 40 AGEB biogenic C=C(Cl)CCc1ccccc1C#N 2567495 JWDAUXCIXOZDLC-UHFFFAOYSA-N 191.661 3.243 30 40 AGEB CCCCCC/C=C\CCOC(C)=O 59725034 HYSSAOQHKOCKIC-HJWRWDBZSA-N 198.306 3.466 30 40 AGEB in-vitro C=CCCc1cccc(F)c1C 953047068 YYEAVFBLSJGPJC-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB CCCC[P+](C)(C)c1ccccc1 49581161 OTINLLIJSMVQLL-UHFFFAOYSA-N 195.266 3.389 30 40 AGEB CCCCCC/C=C/C=C\CO 100165413 FVKXLSPKNRZPJK-GOJKSUSPSA-N 168.280 3.062 30 40 AGEB C=C(C)CCc1c(F)cccc1F 71795286 UKXLJOXGGKLWBA-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB C=C(C)CCc1cccc(F)c1F 699940672 ZGLKUOGYYISSFS-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB Cc1ccccc1C#Cc1ccccc1 2245510 RVTIFECUYDUJAY-UHFFFAOYSA-N 192.261 3.395 30 40 AGEB O=CCc1cccc(-c2ccccc2)c1 43502191 KDNKMJQIBXTTJZ-UHFFFAOYSA-N 196.249 3.095 30 40 AGEB CCCC#Cc1ccc(C)cc1C 95633519 QOVYVMGHHDRMJN-UHFFFAOYSA-N 172.271 3.455 30 40 AGEB CCCCCCCC[C@H]1C=CC(=O)O1 1554796 BWXCHUAWFSHXMU-NSHDSACASA-N 196.290 3.219 30 40 AGEB Cc1ccc2scc(CC#N)c2c1 172250 RRLULFXAPBEUDL-UHFFFAOYSA-N 187.267 3.276 30 40 AGEB C=C(Cl)Cc1cccc(F)c1 71795126 VEOLIZLLYZRQHK-UHFFFAOYSA-N 170.614 3.121 30 40 AGEB CC(C)=Cc1ccc(C#N)c(=S)[nH]1 209962 VUVOSTWTWNWZKY-UHFFFAOYSA-N 190.271 3.039 30 40 AGEB C=C(C)Cc1c(F)cccc1F 584613595 ZVQOELFKIJWAJW-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB CC(C)=CC(=O)c1c[nH]c2ccccc12 14517494 PGSPKBQWDJNJLS-UHFFFAOYSA-N 199.253 3.317 30 40 AGEB CCCCCC/C=C(\C)[C@H](C)O 95612018 VJWXMKKAAJMJHG-USKTWTLRSA-N 170.296 3.284 30 40 AGEB Cc1ccc(-c2ccc(C#N)cc2)o1 2525678 WGLUWICPTGDSHJ-UHFFFAOYSA-N 183.210 3.127 30 40 AGEB CC1(C)[C@H]2CC[C@](C)(S)[C@@H]1C2 4775613 ZPUCQOXKFCVYGL-XKSSXDPKSA-N 170.321 3.131 30 40 AGEB endogenous,in-man C(#Cc1cccs1)c1cccs1 32296674 UVIHBGIRBHGVTK-UHFFFAOYSA-N 190.292 3.209 30 40 AGEB Fc1cccc(C#Cc2ccccc2)c1 59803941 MFQJBZKCLCCYIJ-UHFFFAOYSA-N 196.224 3.226 30 40 AGEB C/C=C/C(=O)c1cc(F)cc(Cl)c1 95916240 AYVKIJMQTYXDND-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB C=CC[Si](CC=C)CC=C 195815377 MGJDHCMHJLNUSZ-UHFFFAOYSA-N 151.305 3.039 30 40 AGEB CCCCCCC(Cl)(Cl)C=O 2385760 TUVHNFBPILFQME-UHFFFAOYSA-N 197.105 3.330 30 40 AGEB C=C(C)C(=O)c1cc(F)cc(Cl)c1 95916243 OUKSKGMVRPSLNS-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB O=C(/C=C\c1ccco1)C1CCCC1 17311733 KDJCLVWEWFGZAD-FPLPWBNLSA-N 190.242 3.052 30 40 AGEB CCCC#Cc1ccc(C)c(C)c1 95633610 SXNYLBRDWRTXAO-UHFFFAOYSA-N 172.271 3.455 30 40 AGEB C=Cc1ccc(CC(=C)C)cc1 95902315 GDHXRXSYPKXCAC-UHFFFAOYSA-N 158.244 3.448 30 40 AGEB Cc1ccc(/N=C/c2ccncc2)cc1 497913 SMJIGEXSNJETQS-XNTDXEJSSA-N 196.253 3.141 30 40 AGEB C=C(C)/C=C(\C)CC(=C)C 1601391 ZHGQAJFRWAXWEK-UXBLZVDNSA-N 136.238 3.475 30 40 AGEB C=C(C)C(=O)c1ccc(Cl)c(C)c1 95916547 XEFTYGMTAFZKLN-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB CCCCC[C@H]1CC(=O)C=C(C)C1 44563995 BMUDGWMQAIVVST-LLVKDONJSA-N 180.291 3.492 30 40 AGEB C=CC[C@@H](O)c1ccc(C(C)C)cc1 2042323 RYUCXZUKJIEVJI-CYBMUJFWSA-N 190.286 3.420 30 40 AGEB Cc1ccc([C@@H](C)S)c(C)c1 34957583 RLRLDBQUUIKFLI-SECBINFHSA-N 166.289 3.294 30 40 AGEB CC(C)(C)C1CCC(=NO)CC1 168848 XIOIFAFSEIOPFO-UHFFFAOYSA-N 169.268 3.053 30 40 AGEB in-vitro COc1ccc2c(c1)CCC[C@@H]2S 20476609 FOFMXZZVRBGPSX-NSHDSACASA-N 194.299 3.002 30 40 AGEB CC(C)(C)c1ccc(CCS)cc1 57489558 MVVJTGRNASDBPK-UHFFFAOYSA-N 194.343 3.456 30 40 AGEB Cc1cc(CS)c(CS)cc1C 162462 NNGQXIUDFKIVKI-UHFFFAOYSA-N 198.356 3.163 30 40 AGEB in-vitro CCC(CC)Nc1cccc(C#N)c1 19922128 OGRXLTMFNGEEQJ-UHFFFAOYSA-N 188.274 3.159 30 40 AGEB CCCCCCCC[C@@H](C)C(=O)O 80300506 SAOSCTYRONNFTC-SNVBAGLBSA-N 186.295 3.458 30 40 AGEB N#Cc1c(F)ccc(Cl)c1Cl 2527801 PISOOQLALMAJRE-UHFFFAOYSA-N 190.004 3.004 30 40 AGEB CCC(F)(F)C(F)(F)C(F)(F)F 88241143 YLXMZWSVIPOWNY-UHFFFAOYSA-N 198.081 3.229 30 40 AGEB CCCCCCCC(=O)NCC(C)C 1615229 UXJMDSSXCNYLKF-UHFFFAOYSA-N 199.338 3.119 30 40 AGEB N#C[C@H]1CCCc2c1[nH]c1ccccc21 6658059 NNCKFXSLMOOHLT-SECBINFHSA-N 196.253 3.111 30 40 AGEB CCC(=O)/C(C)=C/c1ccc(F)cc1 96028478 RPCACXRYSFIMIA-CMDGGOBGSA-N 192.233 3.208 30 40 AGEB C=C[C@@H](C)CCCC(C)(C)OC 2545668 WKBYNERMZLXALA-SNVBAGLBSA-N 170.296 3.404 30 40 AGEB C=C(C)c1cccc(Br)c1 82762049 BHFSXGLQLQHDCH-UHFFFAOYSA-N 197.075 3.482 30 40 AGEB N#C[C@@H](Cc1ccco1)c1ccccc1 25663269 HOSDROVCVBOYFE-GFCCVEGCSA-N 197.237 3.129 30 40 AGEB C=CC[C@@]1(C)Cc2ccccc21 68568776 PHSHDDBJFQIKBV-LBPRGKRZSA-N 158.244 3.077 30 40 AGEB CCCCCOc1ccccc1C#N 19805114 RSVKAFLJJGCUTP-UHFFFAOYSA-N 189.258 3.127 30 40 AGEB C=CCc1ccc(C)c(C)c1 71795096 KBSAWXFUQFSLNB-UHFFFAOYSA-N 146.233 3.032 30 40 AGEB C=C(C)CCc1cccc(C#N)c1 2567501 KCXUVSZVSWWVGE-UHFFFAOYSA-N 171.243 3.067 30 40 AGEB C/C=C/C(=O)c1cccc(Cl)c1 101471876 WHSBQSKSPPUGIL-DUXPYHPUSA-N 180.634 3.099 30 40 AGEB C=CCCCOCc1ccccc1 44495189 HGTJLOSSHOFXQI-UHFFFAOYSA-N 176.259 3.169 30 40 AGEB in-vitro C=CCP(CC=C)c1ccccc1 2560555 NDIFDGDMWAZLDH-UHFFFAOYSA-N 190.226 3.166 30 40 AGEB C=C(C)Cc1cccc(CC)c1 139783685 CSJMEWOLDPCJPW-UHFFFAOYSA-N 160.260 3.368 30 40 AGEB CC(C)(/C=N/O)Sc1ccccc1 100079577 SFHMSAMZXWRRMZ-DHZHZOJOSA-N 195.287 3.017 30 40 AGEB CCCCc1ccc(C#N)n1CCC 226026507 GJLKVJTVPHATHK-UHFFFAOYSA-N 190.290 3.112 30 40 AGEB S[C@H]1CCCCc2ccccc21 20476579 FYXSYMGRJPAUCF-NSHDSACASA-N 178.300 3.384 30 40 AGEB Cc1c(Cl)cc(C#N)cc1Cl 26508396 WQVNRQTWNJALBL-UHFFFAOYSA-N 186.041 3.174 30 40 AGEB CC(C)CC#Cc1ccc(F)c(F)c1 95631873 FHTQMSQYZMHRMT-UHFFFAOYSA-N 194.224 3.362 30 40 AGEB C=CCc1cc(F)c(Cl)c(F)c1 95902339 LFHIXPCXEUGWTA-UHFFFAOYSA-N 188.604 3.347 30 40 AGEB CC(C)C/C=C1\CCCCC1=O 100670651 PNYNTSNMZRSAEP-CSKARUKUSA-N 166.264 3.102 30 40 AGEB CCCC#Cc1ccc(C(C)=O)s1 2383417 NMBCFLIWEQESRN-UHFFFAOYSA-N 192.283 3.102 30 40 AGEB C=C(Cl)Cc1cc(F)cc(F)c1 71795269 IHNHJSYRCDHDEQ-UHFFFAOYSA-N 188.604 3.260 30 40 AGEB Cc1cc(Cl)c(C#N)c(Cl)c1 34113573 PIQJESZNURVEAP-UHFFFAOYSA-N 186.041 3.174 30 40 AGEB C[C@H]1CC[C@@H]2C(=CC(=O)CC2(C)C)C1 1725741 OHKRINGDNODYOX-JOYOIKCWSA-N 192.302 3.348 30 40 AGEB Cc1cc(Cl)ccc1CCS 95729331 VWJDANQXGAEISD-UHFFFAOYSA-N 186.707 3.121 30 40 AGEB CC[C@@H](S)c1ccccc1F 96378883 SJXZYXKHTOGJHN-SECBINFHSA-N 170.252 3.207 30 40 AGEB C[C@@H](C=O)c1ccc2ccccc2c1 34534293 MJNMZHAZYDYGMQ-JTQLQIEISA-N 184.238 3.142 30 40 AGEB in-vitro C=C/C(C)=C\C[C@@H](OC(C)=O)C(=C)C 5158316 ROSNLJMZUQKTFF-MQGYJPLLSA-N 194.274 3.017 30 40 AGEB CCCC#Cc1cc(F)c(F)c(F)c1 95632745 PQZLFFYZKBBSFW-UHFFFAOYSA-N 198.187 3.256 30 40 AGEB C=CCc1c(C)ccc(C)c1OC 1664523 VGIJWRNSVQSHMV-UHFFFAOYSA-N 176.259 3.041 30 40 AGEB CCCCCC/C=C/COC(C)=O 2384565 WFCCNPHGLLPSDJ-CMDGGOBGSA-N 184.279 3.076 30 40 AGEB C=C(Cl)CCCCCCC(=O)O 2579542 MCKURDXPLDUVNU-UHFFFAOYSA-N 190.670 3.164 30 40 AGEB CO/N=C(\C)c1ccc2ccccc2c1 4567227 UXILCQIEYGDOAG-GXDHUFHOSA-N 199.253 3.210 30 40 AGEB CCCCCCCOC(=S)S 2271671 WKMBNCWYZBDIEA-UHFFFAOYSA-N 192.349 3.188 30 40 AGEB C=CC[C@@H]1CC=C[C@H](c2ccccc2)N1 2478018 XEDAFXCBQWHDQW-ZIAGYGMSSA-N 199.297 3.222 30 40 AGEB C=C(C)CC1CCCC1 2507840 AYPUQHOHNKLMOW-UHFFFAOYSA-N 124.227 3.143 30 40 AGEB C=C(C)CSCCCC 16639379 QDHYTWMPTUDTIQ-UHFFFAOYSA-N 144.283 3.096 30 40 AGEB C=C(F)CCCCCCCC(=O)O 39185331 WYWISEXDBMCRBD-UHFFFAOYSA-N 188.242 3.285 30 40 AGEB C=C(C)CCc1ccccc1 1680054 SNOWWVSDFCWQJK-UHFFFAOYSA-N 146.233 3.195 30 40 AGEB C=C(C)C(=O)c1ccccc1Cl 86022634 QHDVEOKNMIUSHV-UHFFFAOYSA-N 180.634 3.099 30 40 AGEB SCc1c(Cl)cccc1Cl 26516486 MRYKGHAIIFWEEQ-UHFFFAOYSA-N 193.098 3.423 30 40 AGEB in-vitro Cc1cc(C#N)c(-c2ccccc2)o1 291663 WEDXHWXAYUZIFJ-UHFFFAOYSA-N 183.210 3.127 30 40 AGEB CCc1ccc(C#N)n1C1CCCC1 225302595 WGCDQAWCJWRFPA-UHFFFAOYSA-N 188.274 3.037 30 40 AGEB Cc1cccc2ccc(C#N)cc12 34588240 MZKSGZRULWNWCA-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB CCCCC(=O)/C=C\c1ccccc1 17005313 FXQWBEDPJCDXQM-KHPPLWFESA-N 188.270 3.459 30 40 AGEB C1=C\[C@@H]2O[C@H]2CCCCCCCC/1 33839020 NYMKUVGGUJBFLX-KSIQUBBLSA-N 180.291 3.444 30 40 AGEB C#Cc1ccccc1-c1ccccc1 78138290 NAWUZMMAZOQEEA-UHFFFAOYSA-N 178.234 3.335 30 40 AGEB in-vitro C=C[C@@H](CCCCCC)OC(C)=O 5820551 PUWRLDPHAKKTKR-NSHDSACASA-N 184.279 3.075 30 40 AGEB endogenous,in-man CC[C@H](C)C(=O)/C=C\c1ccccc1 17119966 WFGOLZASNPMUPD-JUDLJHIGSA-N 188.270 3.315 30 40 AGEB C/C=C/C(=O)c1cccc(Cl)c1C 95916383 QMOFAXDMSUVOLU-HWKANZROSA-N 194.661 3.407 30 40 AGEB C=CC[C@H](O)c1cc(C)c(C)cc1C 95731567 IGEPWUVEGMNUGV-ZDUSSCGKSA-N 190.286 3.221 30 40 AGEB C=CCc1cccc(C)c1C 71795069 DNKFKCVLEKYHQL-UHFFFAOYSA-N 146.233 3.032 30 40 AGEB C=CC[C@@H](O)c1cc(Cl)ccc1C 95731584 SNNFMAUJNVVSJR-LLVKDONJSA-N 196.677 3.258 30 40 AGEB CCCCCc1ccc(C=NO)cc1 254294963 RWRBIFAHYUXCHC-UHFFFAOYSA-N 191.274 3.227 30 40 AGEB C/C=C/C(=O)c1ccc(CCC)cc1 233399358 YSXLYEMPKWRKDL-GQCTYLIASA-N 188.270 3.398 30 40 AGEB CCCCc1ccc(CC#N)cc1 34567472 CERYQSTXDBMLOP-UHFFFAOYSA-N 173.259 3.095 30 40 AGEB Cc1ccc2ccccc2c1C#N 1707753 MSGUYMCVLYTSNE-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C=C[C@](C)(CCCC(=C)C)C(=O)O 3163902 KEXTWNQOVCKJAM-LLVKDONJSA-N 182.263 3.010 30 40 AGEB Cc1cc(Cl)cc2cc(C#N)oc12 52068812 GWBIXHNWEKLUIO-UHFFFAOYSA-N 191.617 3.266 30 40 AGEB in-vitro C=CC(=O)c1cccc2ccccc12 34273453 LOWVNVYYWFTFII-UHFFFAOYSA-N 182.222 3.209 30 40 AGEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1S 20476678 GIBAZODYJIQFGD-UTLUCORTSA-N 172.337 3.377 30 40 AGEB Cc1cc2ccccc2cc1C#N 71256870 AHFUPQQGIMWLFH-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB CCCCCCC#CC1(O)CCCC1 100967334 VEQHERXIWFUVOQ-UHFFFAOYSA-N 194.318 3.265 30 40 AGEB CC(C)[C@@H]1CCC2=CC(=O)CC[C@H]2C1 5761197 XQKOWLJBFQBFMO-MNOVXSKESA-N 192.302 3.348 30 40 AGEB in-vitro CC(C)=CC(=O)c1ccc(F)cc1C 123592166 VDXVXWDQIFIPCV-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=C(C)CCCCCC(=O)OCC 2567430 RYHNRWRFYAIXQS-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB C=C[C@@H](CCCCC)OC(=O)CC 21999713 JXIWFCAUMLSOOO-JTQLQIEISA-N 184.279 3.075 30 40 AGEB N#CC1(c2ccccc2F)CCCC1 155770 KFRPRFWZCDHYKA-UHFFFAOYSA-N 189.233 3.161 30 40 AGEB in-vitro CCCC#Cc1cc(F)ccc1C 95632403 QCIXGWQVRHOGKF-UHFFFAOYSA-N 176.234 3.286 30 40 AGEB C=CCNc1ccccc1C(C)C 39104820 OOHWWTARWYIENI-UHFFFAOYSA-N 175.275 3.408 30 40 AGEB in-vitro Cc1c(C#N)ccc2ccccc12 39383374 DHHZWSBKEJGPRG-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C=C[C@H]1CC[C@@H](OC(F)(F)F)CC1 952961427 OUMLJUJKPONIPQ-OCAPTIKFSA-N 194.196 3.268 30 40 AGEB Cc1csc2ccc(C#N)cc12 2548709 ZTQCBMORZGYXEV-UHFFFAOYSA-N 173.240 3.081 30 40 AGEB in-vitro C=CCSc1ccc(F)c(F)c1 95733061 KFJWZWOYHDZQQX-UHFFFAOYSA-N 186.226 3.243 30 40 AGEB Cc1ccc(C2=CC(=O)CCC2)cc1 1679140 RBOQSOBLPPMHSJ-UHFFFAOYSA-N 186.254 3.131 30 40 AGEB C=CCCC(=O)c1ccc(C)cc1 34157173 OKYAADXWZKXWGJ-UHFFFAOYSA-N 174.243 3.144 30 40 AGEB CC(C)=CC(=O)c1ccc(F)c(C)c1 117873220 HWNBXWXSGLLZGO-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB CCCCCCC/C=C\C(=O)OCC 100023701 GNJARWZWODMTDR-KHPPLWFESA-N 198.306 3.466 30 40 AGEB C=C(C[C@@H]1CCC=C[C@H]1C)OC(C)=O 4705654 DCCSKQLUFMFAFQ-SKDRFNHKSA-N 194.274 3.056 30 40 AGEB COc1ccc2cc(C#N)ccc2c1C 96528007 LVIZUYMERJASSI-UHFFFAOYSA-N 197.237 3.029 30 40 AGEB C=C(C)/C=N/[C@@H](C)CC(C)C 18188623 MBTDNJVYKSSQGU-VUBLIPMDSA-N 153.269 3.068 30 40 AGEB C=CCCC/C=C/CN[C@H](C)CC 5467776 VEOJJUCIWAZUAP-BZYZDCJZSA-N 181.323 3.287 30 40 AGEB C=CCCCC(=O)c1ccccc1 71276057 FNMHKQVEFZLMQD-UHFFFAOYSA-N 174.243 3.226 30 40 AGEB [N-]=[N+]=Nc1ccc(C(F)(F)F)nc1 1857781378 NDJYFUQBBCYSKK-UHFFFAOYSA-N 188.112 3.042 30 40 AGEB C(=N/C1CCCCC1)\c1ccccc1 18159307 QKSQEJXIILKPDX-SDNWHVSQSA-N 187.286 3.438 30 40 AGEB CC(=O)c1ccc(/N=C/C(C)C)cc1 101557094 NRTHHXAPOWWRJE-MDWZMJQESA-N 189.258 3.248 30 40 AGEB CC#CCCCCCCC#CC 2390359 CNMHMGNWEVHOCK-UHFFFAOYSA-N 162.276 3.374 30 40 AGEB in-vitro Cc1cc(N=[N+]=[N-])ccc1F 61120861 NLFNWEADGNXZPK-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB C=CCc1c(C)cc(OCC)cc1C 95731765 KISXGIDFNVKGBO-UHFFFAOYSA-N 190.286 3.431 30 40 AGEB CC(=O)/C=C/c1sccc1N=[N+]=[N-] 8383148 SWRNNCSVKWAPKC-NSCUHMNNSA-N 193.231 3.292 30 40 AGEB C[C@H](/N=C\C(F)F)c1ccccc1 19616022 MOMZKLAUXURNPG-AXSHELLZSA-N 183.201 3.084 30 40 AGEB CCC(/C=C1/CCCCC1=O)CC 100157150 TZLYHTNSBQIYQA-LUAWRHEFSA-N 180.291 3.492 30 40 AGEB C=C(CC)CCCC(C)(C)OC(C)=O 2391027 VHVRYMDFTKNLFA-UHFFFAOYSA-N 198.306 3.465 30 40 AGEB CC(C)=CCC[C@@H](C)CC#N 2149477 MTDAKBBUYMYKAR-SNVBAGLBSA-N 151.253 3.283 30 40 AGEB CC[C@@H](C)C(=O)/C=C\c1ccccc1 17119963 WFGOLZASNPMUPD-DWOQACPDSA-N 188.270 3.315 30 40 AGEB Cc1ccc(CC(C)(C)C#N)cc1 49804135 JRWQWHLMLRRZGT-UHFFFAOYSA-N 173.259 3.087 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)s1 232561567 XSWJXBXXQLIQJC-NSCUHMNNSA-N 186.663 3.160 30 40 AGEB CCCCCNc1ccc(C#N)cc1 19867535 VTHRKVLMVJFQQN-UHFFFAOYSA-N 188.274 3.160 30 40 AGEB COC1=CC/C(=N/c2ccccc2)C=C1 104138387 DSSHUGJUZCRDRB-WYMLVPIESA-N 199.253 3.249 30 40 AGEB CC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366396 FFPUXAKQEIEKNL-ZBTABZKLSA-N 192.302 3.348 30 40 AGEB [N-]=[N+]=Nc1ccc2cccnc2c1 104681832 CYIBYVPXEHIWIQ-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB C=CCCCCCCCC(=O)OC 2124171 SBIGSHCJXYGFMX-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB biogenic C=C(C)Cc1cc(F)cc(F)c1OC 43502396 GNEPCZBIOVQMEV-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB Cc1cccc2cccc(C#N)c12 71256770 MSTPQZSADAQZNG-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB C=C1C[C@@H]2CC[C@@]1(C)C2(C)C 1280344 ZASFWGOMAIPHLN-GXSJLCMTSA-N 150.265 3.389 30 40 AGEB N#CC1(c2cccc(F)c2)CCCC1 155773 GJLHAOFLBRWFJM-UHFFFAOYSA-N 189.233 3.161 30 40 AGEB N#CCSc1ccc2ccccc2c1 1641116 PFMHSJMACRLMEX-UHFFFAOYSA-N 199.278 3.455 30 40 AGEB CCCCCCC[C@H](CC)C(=O)O 2509962 YRCGAHTZOXPQPR-JTQLQIEISA-N 186.295 3.458 30 40 AGEB C=C(C)C/N=C/[C@]1(C)CCC(C)=CO1 17301463 XYIHSSNGADVMNH-OQZOHAQUSA-N 193.290 3.106 30 40 AGEB C=CCSc1ccc(F)c(C)c1 95733074 PJNNWLAYDFXDLL-UHFFFAOYSA-N 182.263 3.412 30 40 AGEB Cc1c(C)c(C)c(CC#N)c(C)c1C 1045433 FJHYQRAQLGAUPF-UHFFFAOYSA-N 187.286 3.295 30 40 AGEB in-vitro C#Cc1cccc(-c2ccccc2)c1 98181073 PIARMLHJPVJQKG-UHFFFAOYSA-N 178.234 3.335 30 40 AGEB in-vitro C=CC/C=C/C(C)(C)C 1765433 ZGJKAUXKGMEHQL-BQYQJAHWSA-N 124.227 3.165 30 40 AGEB C=C(C)C(=O)c1ccc(C)cc1Cl 232579461 UPDZYROJYVCNGT-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB Clc1ccc(C#CC2CC2)cc1 95631819 HUTJTFPGDOARPF-UHFFFAOYSA-N 176.646 3.102 30 40 AGEB CCCCCOCC1(C#N)CC(C)C1 218745895 GQOVVOGXMAMTKA-UHFFFAOYSA-N 195.306 3.133 30 40 AGEB C=C(C)C(=O)c1ccc(C)cc1C 71496833 SRQFBRMKVSXVAB-UHFFFAOYSA-N 174.243 3.062 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)c(F)c1 75124792 UQQBYDUEDCUGIY-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB CCCCCc1ccc(C#N)cc1 1662342 LGPQFJXPPKNHJU-UHFFFAOYSA-N 173.259 3.291 30 40 AGEB in-vitro CC[C@H](S)c1ccc(OC)cc1 20476630 WTFMVZDFEONCPT-JTQLQIEISA-N 182.288 3.076 30 40 AGEB C[C@H](C#N)Sc1ccccc1Cl 32838754 NXNMKBDHMVYQMH-SSDOTTSWSA-N 197.690 3.344 30 40 AGEB C=C(C)Cc1cccc(Cl)c1 2567469 XDSYWDPOIUEHHV-UHFFFAOYSA-N 166.651 3.459 30 40 AGEB N#Cc1cc(Cl)ccc1C1CC1 261208535 OJCCGKBPNJPZJN-UHFFFAOYSA-N 177.634 3.089 30 40 AGEB CC[C@@H](S)c1ccc(C)cc1 34027377 CBUXCIDNUUZLTH-SNVBAGLBSA-N 166.289 3.376 30 40 AGEB CC(C)(C)c1cccc(CCS)c1 95729291 QFJSZYJWZYNKPE-UHFFFAOYSA-N 194.343 3.456 30 40 AGEB CCCCC#Cc1ccccc1C=O 21988434 FETDVTPMFRPTLM-UHFFFAOYSA-N 186.254 3.041 30 40 AGEB CC1(C)[C@H]2CC[C@@](C)(S)[C@@H]1C2 17352494 ZPUCQOXKFCVYGL-QXFUBDJGSA-N 170.321 3.131 30 40 AGEB in-man O=C[C@H](c1ccccc1)C1CCCC1 38229870 MVTLVNSMHICGCS-CYBMUJFWSA-N 188.270 3.159 30 40 AGEB C=C(Cl)Cc1ccc(N(C)C)cc1 43208741 APNVFCCJDQBKID-UHFFFAOYSA-N 195.693 3.048 30 40 AGEB CCC[C@H]1CCC(=O)/C(=C\OCC)C1 82556860 TWROORKVRATPPY-RGAIUGGKSA-N 196.290 3.076 30 40 AGEB CCCC#Cc1cc(F)cc(F)c1 95631897 FOEYBQHOEZNTGW-UHFFFAOYSA-N 180.197 3.116 30 40 AGEB C/C=C\C(=O)C1=C(C)C=CCC1(C)C 5132773 POIARNZEYGURDG-ALCCZGGFSA-N 190.286 3.434 30 40 AGEB C=CCCC[Si](C)(C)C 195807505 QTESGPNZFRKIGD-UHFFFAOYSA-N 142.318 3.291 30 40 AGEB c1ccc([C@@H]2OC23CCCCC3)cc1 1724105 NEVVTFWFRCKGLF-LBPRGKRZSA-N 188.270 3.461 30 40 AGEB N#Cc1ccc(-c2cccs2)s1 108165 ANARYBGZNUMARH-UHFFFAOYSA-N 191.280 3.348 30 40 AGEB in-vitro C=CCc1cc(F)c(F)c(OCC)c1 95731753 NIKLNXFXHGTRCC-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB C=CCCCc1ccccc1F 95902366 KRGUDYXPPJHTQS-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB C=C(C)Cc1cc(F)c(F)c(F)c1 71795272 HHVHIIYCLKNWRK-UHFFFAOYSA-N 186.176 3.223 30 40 AGEB C=C(O)C[C@@H]1CCC=C[C@H]1C 104368217 NTYXLIPVOWNVPD-SCZZXKLOSA-N 152.237 3.051 30 40 AGEB Cc1ccc([C@H](C#N)C(C)C)cc1 8550488 SRXSTBQSNGRISM-GFCCVEGCSA-N 173.259 3.258 30 40 AGEB in-vitro C=C(C)CCc1cccc(F)c1 71795129 OWKXVPYYUZQPIC-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB C=C(C)C(=O)c1ccc(CCC)cc1 71500241 QEBRHSHQKBNXFD-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C=C(Cl)C(Cl)(Cl)Cl 113822803 PQUUGVDRLWLNGR-UHFFFAOYSA-N 179.861 3.109 30 40 AGEB CC(C)Cc1ccc([C@]2(C)CO2)cc1 36156615 HUQRIMBWHODUKL-ZDUSSCGKSA-N 190.286 3.131 30 40 AGEB CC(C)(C)C1CCC(C#N)CC1 37245597 UWGIZGGCJCFYKA-UHFFFAOYSA-N 165.280 3.362 30 40 AGEB C#CC12CCC(C)(CC1)C2(C)C 575423233 LMAYDVKHBLYFKT-UHFFFAOYSA-N 162.276 3.226 30 40 AGEB C=C(Cl)Cc1ccccc1F 71795134 ORNWFXCWQMRLCU-UHFFFAOYSA-N 170.614 3.121 30 40 AGEB O/N=C1\CCC\C1=C/c1ccccc1 6514188 JDMKEINRMVQHKR-GNDASISDSA-N 187.242 3.084 30 40 AGEB CCCC/N=C/[C@H]1CC=CCC1 104512098 SWWPFENYKAWIDN-OCUQMRJBSA-N 165.280 3.214 30 40 AGEB C(=N\C1CCCCC1)\c1ccccc1 96444089 QKSQEJXIILKPDX-KAMYIIQDSA-N 187.286 3.438 30 40 AGEB CCOc1ccc2ccccc2c1C#N 11959544 CTPPICLRNCIVJB-UHFFFAOYSA-N 197.237 3.110 30 40 AGEB Cc1ccc(CCS)cc1Cl 95729298 WDBSPWMIKLRGLC-UHFFFAOYSA-N 186.707 3.121 30 40 AGEB Cc1c(Cl)cccc1C#CC1CC1 95631583 FLSPHBOAGBSFFK-UHFFFAOYSA-N 190.673 3.410 30 40 AGEB Cc1ccc(C#CC2CC2)cc1Cl 95631634 PIJYDUYURQTHFO-UHFFFAOYSA-N 190.673 3.410 30 40 AGEB CCCCCC/C=C\C=C/CO 100165411 FVKXLSPKNRZPJK-QRLRYFCNSA-N 168.280 3.062 30 40 AGEB C=CC[C@@H](O)[C@]1(C)CCC(C)=C[C@H]1C 4025740 MTPLJAXATTYXJL-JHJVBQTASA-N 194.318 3.306 30 40 AGEB biogenic Cc1cccc(C)c1/N=C/c1ccc[nH]1 384795 GDAVBADTOYJGQT-OQLLNIDSSA-N 198.269 3.382 30 40 AGEB N#Cc1ccc2c(c1)Cc1ccccc1-2 1036716 HZGMFVCYHFDNGW-UHFFFAOYSA-N 191.233 3.129 30 40 AGEB C=C[C@@H](C)Cc1ccccc1 2563345 SNPJDWADMNXVRG-SNVBAGLBSA-N 146.233 3.051 30 40 AGEB C/C=C/C=C/c1ccc(C#N)cc1 95611666 QBRRLRQZSFQHBA-MQQKCMAXSA-N 169.227 3.148 30 40 AGEB CC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366390 FFPUXAKQEIEKNL-NSFRVAJKSA-N 192.302 3.348 30 40 AGEB CC1=C[C@@H]2C[C@@H]1c1cccc(C#N)c12 101037319 MFYSTVSMTNHJBY-PWSUYJOCSA-N 181.238 3.089 30 40 AGEB Oc1ccccc1/C=N\c1ccccc1 13406317 QIYHCQVVYSSDTI-UVTDQMKNSA-N 197.237 3.143 30 40 AGEB CC[C@H](C)c1ccc(C#N)cc1 34491411 JIHSGKOBFASORG-VIFPVBQESA-N 159.232 3.072 30 40 AGEB in-vitro CC(C)n1cc(C(C)(C)C)cc1C#N 78404889 NOTVLKOWZCADST-UHFFFAOYSA-N 190.290 3.238 30 40 AGEB C=C(C)C(=O)OCCCCCC(C)C 2571996 NQSLZEHVGKWKAY-UHFFFAOYSA-N 198.306 3.322 30 40 AGEB CC(C)Oc1ccc([C@@H](C)S)cc1 20476625 KVNQUEBLFVWJAH-SECBINFHSA-N 196.315 3.465 30 40 AGEB Cc1ccccc1/N=C/c1ccco1 50691 RPAVZASBWVLTDS-UKTHLTGXSA-N 185.226 3.339 30 40 AGEB O=C[C@H]1CCC[C@H](c2ccccc2)C1 80676301 MTCVTKTXZNKYAE-AAEUAGOBSA-N 188.270 3.159 30 40 AGEB CC(C)/N=C(\Cl)c1cccs1 100751682 XHZPNTWNMFCOPV-NTMALXAHSA-N 187.695 3.142 30 40 AGEB in-vitro C=C(C)C/N=C(\C)CC(=O)CC(C)C 104359706 FJGRAIMAAZJTOD-ACCUITESSA-N 195.306 3.029 30 40 AGEB N#Cc1ccc(F)cc1/C=C/C1CC1 219771032 VMAXTAHUJSEBDR-ONEGZZNKSA-N 187.217 3.121 30 40 AGEB CCCC#Cc1ccc(CC)cc1 95632172 RZWBKAWLTQIRHR-UHFFFAOYSA-N 172.271 3.401 30 40 AGEB C=C(Cl)CCCCC 2567438 KOOOUUKHBWDROO-UHFFFAOYSA-N 132.634 3.319 30 40 AGEB Cc1ccnc(/N=C/c2ccccc2)c1 18128594 BEQWFSCETFZJKW-XNTDXEJSSA-N 196.253 3.141 30 40 AGEB CC[C@@H](C)c1ccc(C#N)cc1 34491410 JIHSGKOBFASORG-SECBINFHSA-N 159.232 3.072 30 40 AGEB in-vitro CC(C)Cc1ccc([C@H](C)C=O)cc1 13546473 DMZVZANOMJGHKO-LLVKDONJSA-N 190.286 3.188 30 40 AGEB C=C(C)Cc1ccc(F)cc1F 71795281 OOGKFBLERVXDPE-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB C=C(C)C(=O)c1ccc(F)c(Cl)c1 83264288 YLILGIKNCXULDK-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB C=C(C)Cc1ccc(CC)cc1 85650730 ABXRWENIEHSLNK-UHFFFAOYSA-N 160.260 3.368 30 40 AGEB CCCCCCCCCCCNC=O 1700384 SIMTXFOEYKYLRD-UHFFFAOYSA-N 199.338 3.263 30 40 AGEB C=CC[C@]1(O)C[C@H](C)CC[C@H]1C(C)C 75629714 QQVOMZLQLNCNKY-AGIUHOORSA-N 196.334 3.386 30 40 AGEB CCC(CC)=NCCc1ccccc1 196243905 RGPPNSZFJRMVFW-UHFFFAOYSA-N 189.302 3.490 30 40 AGEB C=CC1(C=C)CCCCC1 71256308 ZWUBFMWIQJSEQS-UHFFFAOYSA-N 136.238 3.309 30 40 AGEB C=C(C)CCc1ccc(OC)cc1 78675675 IJLXNUWVHXNGMG-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB [N-]=[N+]=Nc1ccc(F)c(Cl)c1 36928140 CPTIGEURUINHDD-UHFFFAOYSA-N 171.562 3.421 30 40 AGEB in-vitro Cc1cccc(C(C)C)c1CC#N 199553378 NKXWVFPPONDSTK-UHFFFAOYSA-N 173.259 3.185 30 40 AGEB CC(C)=CC(=O)c1ccc(C)s1 169159390 WLTVSKDGUZALOF-UHFFFAOYSA-N 180.272 3.205 30 40 AGEB C=CCc1c(C)cccc1C 59043418 DPIFGUSZRIMEPH-UHFFFAOYSA-N 146.233 3.032 30 40 AGEB C=CCSc1cc(F)ccc1C 95733126 VBHNLODAKNOLMV-UHFFFAOYSA-N 182.263 3.412 30 40 AGEB CC(C)(C)/N=C\C[Si](C)(C)C 299888311 FBKXKUUGFCDLGG-YFHOEESVSA-N 171.360 3.194 30 40 AGEB C=C(C)[C@@H](CC=C(C)C)COC(C)=O 2035308 HYNGAVZPWWXQIU-LBPRGKRZSA-N 196.290 3.098 30 40 AGEB biogenic CC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C 4266286 FFPUXAKQEIEKNL-PJAXITNISA-N 192.302 3.348 30 40 AGEB N#C[C@H]1C[C@]23CC=CC[C@]12CCCC3 104280583 LYZHNHJTUHTCLW-UPJWGTAASA-N 187.286 3.427 30 40 AGEB C=C(Br)CCCCC 2567432 LMLBDZMUDSZLFV-UHFFFAOYSA-N 177.085 3.475 30 40 AGEB C/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C 103212592 NUWFQLFOAKRPIR-DVTUMVOZSA-N 195.306 3.299 30 40 AGEB C/C=C(\C)[C@H](C#N)CCCC 1715203 REIMSLABJWVWNY-CYNRKNSPSA-N 151.253 3.283 30 40 AGEB C=CCc1ccc(OCCC)cc1 43505161 ZYAVFJDJSGJWTB-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=C(C)Cc1ccc(C)cc1 2245318 PDCRXFKQKJPXTD-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB C=C(C)CCc1ccc(F)cc1 71795165 MWORJQAASXZLDM-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB N#CCSCc1ccc(Cl)cc1 20457939 JMUXEZCHNRYQJU-UHFFFAOYSA-N 197.690 3.097 30 40 AGEB C[C@H]1C[C@H](S)CC(C)(C)C1 20476604 LCDWLNISHUZXRB-YUMQZZPRSA-N 158.310 3.131 30 40 AGEB CC(C)CC1(C#N)CCCC1 75772157 BLNHGAWYLMGYDH-UHFFFAOYSA-N 151.253 3.116 30 40 AGEB in-vitro C=CCCC(=O)c1ccc(F)cc1C 88124010 DHVGYSBSDFNEGW-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=CCCC(=O)c1cccc(CC)c1 382726335 QORRJWMRBQKSNG-UHFFFAOYSA-N 188.270 3.398 30 40 AGEB C=C1C[C@H]2CC[C@]1(C)C2(C)C 1280343 ZASFWGOMAIPHLN-KOLCDFICSA-N 150.265 3.389 30 40 AGEB C=C1C[C@H](C)OC2(CCCCC2)C1 3163186 BLSRTDDXUGEHKY-NSHDSACASA-N 180.291 3.444 30 40 AGEB CC[C@H](S)c1ccc(C)cc1 34027376 CBUXCIDNUUZLTH-JTQLQIEISA-N 166.289 3.376 30 40 AGEB C/C(=N/N(C)c1ccccc1)C(C)C 4974304 JPPLNRDZCDKWFQ-QBFSEMIESA-N 190.290 3.155 30 40 AGEB C=CC/C(F)=C(\F)C(F)(F)F 2243303 IOOHISQINKOYHP-SNAWJCMRSA-N 172.096 3.275 30 40 AGEB N#Cc1cc2cc(Cl)ccc2s1 52507871 LEIZUMNQYDLPMJ-UHFFFAOYSA-N 193.658 3.426 30 40 AGEB C=C(C)Cc1cc(C)c(OC)cc1C 43502411 DQIHGWVBLQMHLL-UHFFFAOYSA-N 190.286 3.431 30 40 AGEB C[P+]1(c2ccccc2)CCCCC1 73369081 LNMZPEDVQQOAFS-UHFFFAOYSA-N 193.250 3.143 30 40 AGEB CCCCCC[C@@H](C)S 5607596 BZXFEMZFRLXGCY-MRVPVSSYSA-N 146.299 3.275 30 40 AGEB C/C=C(\CC)C(C#N)(C#N)CCC 1716781 HJAPZIWDSPJCCM-BJMVGYQFSA-N 176.263 3.176 30 40 AGEB N#CC1(c2cccc3ccccc23)CC1 38891188 KZFLDUJYFFFLRT-UHFFFAOYSA-N 193.249 3.395 30 40 AGEB C/C=N/c1nc2ccccc2s1 100538262 DLGSLGPTYFMNCI-WTDSWWLTSA-N 176.244 3.019 30 40 AGEB CCCCCCC[C@H](O)C(C)C 2508104 XVLRKTPBYFWJAW-NSHDSACASA-N 172.312 3.364 30 40 AGEB C=C(C)CC1(CC(=C)C)CCCN1 5008380 RETNWYLUMYOAFO-UHFFFAOYSA-N 179.307 3.041 30 40 AGEB CC(C)(C#N)Oc1ccc(Cl)cc1 162647 JENFRDUXBGWJGH-UHFFFAOYSA-N 195.649 3.021 30 40 AGEB in-vitro C=CCCC(=O)c1ccc(C)c(F)c1 70593471 UJVIFWAMJAVHMU-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=C(C)C1CCCCC1 82762144 SWLGTNLRTUGMHV-UHFFFAOYSA-N 124.227 3.143 30 40 AGEB C=C1CCC(OC(F)(F)F)CC1 223246792 PJOZPSPJJCIOMU-UHFFFAOYSA-N 180.169 3.022 30 40 AGEB F/C(=C/CC(F)(F)F)C(F)(F)F 308004360 KFIVWFVGGTYZCH-HNQUOIGGSA-N 196.065 3.355 30 40 AGEB C=CCc1ccc(Cl)cc1OC 43505072 PYWBHUIQMOWPOR-UHFFFAOYSA-N 182.650 3.077 30 40 AGEB CCCCCCCC(=O)OCCC 1608542 IDHBLVYDNJDWNO-UHFFFAOYSA-N 186.295 3.300 30 40 AGEB in-man,metabolite CC(C)=CC(=O)c1ccc(C)c(F)c1 117873194 HEHLJRCZUOSLOZ-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C[C@@H]1C[C@@H](S)CC(C)(C)C1 20476601 LCDWLNISHUZXRB-HTQZYQBOSA-N 158.310 3.131 30 40 AGEB CCC/C=C(\C)[C@@H](C#N)CC 1716772 PSOFFUFVUNXWPJ-TTZKWOQHSA-N 151.253 3.283 30 40 AGEB CC(C)CCNc1ccc(C#N)cc1 19950886 COWYXIYUWPNTTQ-UHFFFAOYSA-N 188.274 3.016 30 40 AGEB CC(C)=CC(=O)c1cccc(F)c1C 307235179 FOVDIZDEEJRTEC-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=C(C)c1ccccc1C 1685150 OGMSGZZPTQNTIK-UHFFFAOYSA-N 132.206 3.028 30 40 AGEB biogenic,in-vitro C[C@H](S)c1cc2ccccc2o1 20476618 LAXVHYRTEAJBNA-ZETCQYMHSA-N 178.256 3.424 30 40 AGEB C/C=C/C(=O)c1ccccc1SC 307747924 ANSALVOBTPOHQH-ZZXKWVIFSA-N 192.283 3.167 30 40 AGEB C=C(Cl)COc1ccc(C)cc1 1556287 OMEBITJMTJRJOZ-UHFFFAOYSA-N 182.650 3.126 30 40 AGEB CCCCc1ccc(C#N)c(C)c1 2565086 KPFSRZVLRGZATG-UHFFFAOYSA-N 173.259 3.209 30 40 AGEB Cc1ccc(C)c([C@H](C)S)c1 34957605 NVGZODPNMBTWSK-VIFPVBQESA-N 166.289 3.294 30 40 AGEB N#C[C@@H]1CCCc2ccc(Cl)cc21 41205797 SVCRWRSSCOMYOV-VIFPVBQESA-N 191.661 3.283 30 40 AGEB C=C(C)Cc1c(C)cccc1C 71795095 PQPXOJFFNCZXOD-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB Cc1ccnc(/N=C\c2ccccc2)c1 104031375 BEQWFSCETFZJKW-GDNBJRDFSA-N 196.253 3.141 30 40 AGEB C=CC1CCC(OC(F)(F)F)CC1 205287495 OUMLJUJKPONIPQ-UHFFFAOYSA-N 194.196 3.268 30 40 AGEB CC12C[C@@H]3C[C@H](C1)CC(C#N)(C3)C2 1507082 JIQCJFNAOPDTGH-ZYANWLCNSA-N 175.275 3.116 30 40 AGEB C=CC[C@H](O)[C@]1(C)CCC(C)=C[C@H]1C 4025742 MTPLJAXATTYXJL-FRRDWIJNSA-N 194.318 3.306 30 40 AGEB biogenic C=CCCc1cccc(C(C)=O)c1 95949854 YPSAZENIVAGQHG-UHFFFAOYSA-N 174.243 3.008 30 40 AGEB C=CCc1ccc(OC)c(C)c1C 43505109 YDRVHISFZWQGFS-UHFFFAOYSA-N 176.259 3.041 30 40 AGEB C=CCc1ccc(C)c(Cl)c1 71789747 JVODPVVCUSWQQR-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB N#CCCC(CCC#N)c1ccccc1 1714068 VHFZOLRQKNVYCF-UHFFFAOYSA-N 198.269 3.378 30 40 AGEB Cc1ccc(F)cc1N=[N+]=[N-] 36928127 YVTPNEXKKTWRIT-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB C=CCCc1ccc(Cl)cc1 2245291 KUJQWMSGSABUFJ-UHFFFAOYSA-N 166.651 3.459 30 40 AGEB C#Cc1ccc(-c2ccc(O)cc2)cc1 98181083 DILPQBKOIIKSOX-UHFFFAOYSA-N 194.233 3.041 30 40 AGEB Cc1cc(C#N)c(C)n1C1CCCC1 217935575 PMLPMNORBGQGSN-UHFFFAOYSA-N 188.274 3.092 30 40 AGEB C#CCCC#CCCCCC=C 68569611 TUDHHSWSABSIQS-UHFFFAOYSA-N 160.260 3.150 30 40 AGEB C/C=C/C(=O)c1cc(C)ccc1Cl 307680515 OSFOKACLMPITMZ-ONEGZZNKSA-N 194.661 3.407 30 40 AGEB C=C[C@H](C)Cc1ccccc1 1712242 SNPJDWADMNXVRG-JTQLQIEISA-N 146.233 3.051 30 40 AGEB CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C 3882935 MHYAPRSMSRBFFO-FLPUTOKSSA-N 178.275 3.124 30 40 AGEB biogenic C=C(C)Cc1ccc(OCC)cc1 43208773 NXTPNZMYUCFREQ-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB CCCCCCCCCCNC 100074846 IKVDMBQGHZVMRN-UHFFFAOYSA-N 171.328 3.347 30 40 AGEB C=CCCC(=O)c1ccc(C)s1 168414102 KAJHPXIJXRBDIR-UHFFFAOYSA-N 180.272 3.205 30 40 AGEB CCCNc1cc(Cl)ccc1C#N 36954563 PHYMDIGNQHODNQ-UHFFFAOYSA-N 194.665 3.034 30 40 AGEB in-vitro CC(=O)/C=C\[C@@H]1[C@H](C)C=C(C)C[C@@H]1C 254522280 FETSKTIMHFKZNF-OHHFHDNTSA-N 192.302 3.370 30 40 AGEB CCCC1(CCC)C=CC(=O)CC1 6396524 HKTMYZCCZPTLFL-UHFFFAOYSA-N 180.291 3.492 30 40 AGEB CC(C)Cc1ccc(CCS)cc1 57937459 CLJNWOCMIQZGEK-UHFFFAOYSA-N 194.343 3.357 30 40 AGEB C=C(C)C[C@@H]1CC=C[C@@H](CC(=C)C)N1 4298795 IPEKJIHMWYWWCB-STQMWFEESA-N 191.318 3.206 30 40 AGEB CC(C)=CC(=O)c1c(F)cccc1F 86477446 VWXVNEDXUAQPET-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB CC[C@H](S)c1cccs1 41062093 OFHRJTKDZBKWID-LURJTMIESA-N 158.291 3.129 30 40 AGEB CCCCCC[C@H](C)S 17173626 BZXFEMZFRLXGCY-QMMMGPOBSA-N 146.299 3.275 30 40 AGEB CCc1ccc(C#CC2CC2)cc1 95632173 NMLFWOMVWQGHAS-UHFFFAOYSA-N 170.255 3.011 30 40 AGEB C(=N\c1ccccc1)\c1ccccc1 18142915 UVEWQKMPXAHFST-KAMYIIQDSA-N 181.238 3.437 30 40 AGEB Cc1cc(C)cc(N=[N+]=[N-])c1 34467572 GKJIZQPBVOEDFB-UHFFFAOYSA-N 147.181 3.245 30 40 AGEB N#CC1(Cc2ccccc2Cl)CC1 306404319 UPNNCVFHAADGSJ-UHFFFAOYSA-N 191.661 3.186 30 40 AGEB N#Cc1cccc2cccc(Cl)c12 71256786 MRKAEGFFJSEYHQ-UHFFFAOYSA-N 187.629 3.365 30 40 AGEB C=CCc1cc(C)ccc1OCC 1599552 COQDAAWYNLWMMU-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB c1ccc(C2CCC3(CC2)CO3)cc1 34618731 RDIINJBTORBOFF-UHFFFAOYSA-N 188.270 3.113 30 40 AGEB in-vitro CC1=C(C)C(C)(C)C(C)=C(C)C1=O 3121796 MVGMUUAWHJAZQB-UHFFFAOYSA-N 178.275 3.268 30 40 AGEB Cc1cccc([C@H](C#N)C(C)C)c1 41198730 YKIGTOSSJPAVKK-GFCCVEGCSA-N 173.259 3.258 30 40 AGEB in-vitro CC(C)=CC(=O)c1cccc(F)c1F 169152059 KTSWWEPQSNNTJB-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB C=C(C)CCc1ccccc1F 71795132 PPOOEZMMCWYWPA-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB CCCCCCCCCCC(N)=O 1736029 FKVMWDZRDMCIAJ-UHFFFAOYSA-N 185.311 3.003 30 40 AGEB C=C(C)CC1(CC(=C)C)CCCCN1 5008381 FBFQSXCLIAATOF-UHFFFAOYSA-N 193.334 3.431 30 40 AGEB C[C@@H](/N=C\C(F)F)c1ccccc1 19616007 MOMZKLAUXURNPG-CWWTZMIASA-N 183.201 3.084 30 40 AGEB C=CC[C@@H](O)c1ccccc1C(C)C 95731538 UYGCLRIWFROCGM-CYBMUJFWSA-N 190.286 3.420 30 40 AGEB CCCCCC/C=C\C(C)=O 95618131 JRPDANVNRUIUAB-HJWRWDBZSA-N 154.253 3.102 30 40 AGEB endogenous,in-man CC(C)CC#Cc1ccc(F)cc1 95632500 POJNPGJOEOVWFY-UHFFFAOYSA-N 176.234 3.223 30 40 AGEB CCCCCC/C=C/C(=O)OCC 1769466 ZCSDUGXKKBIICL-MDZDMXLPSA-N 184.279 3.076 30 40 AGEB CCc1ccc([C@@H](C)S)cc1 34957587 QEBLMEXMMSVMDS-MRVPVSSYSA-N 166.289 3.240 30 40 AGEB C=C[C@@H](CC)c1ccccc1 2035807 HAGOWDKLLDRZAS-JTQLQIEISA-N 146.233 3.366 30 40 AGEB C=C(Cl)Cc1ccc(C)cc1 2567508 ZMXKUMKPRPSCQO-UHFFFAOYSA-N 166.651 3.290 30 40 AGEB CCCC/C(=N/O)c1ccccc1 104121710 YDABARPWSZPQDA-QXMHVHEDSA-N 177.247 3.055 30 40 AGEB C=CCCCc1ccccc1 81914253 RURREWSZSUQSNB-UHFFFAOYSA-N 146.233 3.195 30 40 AGEB C=CCCCc1ccc(F)cc1 85650687 LPTVTPWQJMZABF-UHFFFAOYSA-N 164.223 3.334 30 40 AGEB [N-]=[N+]=Nc1cccc2ncccc12 31430125 SLDBUWKWILPLJF-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB in-vitro CC(C)(C#N)c1ccc(Cl)cc1F 75934339 FSFBPOMYJNWPGV-UHFFFAOYSA-N 197.640 3.280 30 40 AGEB in-vitro COC1=CC/C(=N\c2ccccc2)C=C1 104138383 DSSHUGJUZCRDRB-OWBHPGMISA-N 199.253 3.249 30 40 AGEB N#Cc1ccc(CC2CCCCC2)[nH]1 226024470 GNKXAWRDZVNKGR-UHFFFAOYSA-N 188.274 3.009 30 40 AGEB C=C(C)C(=O)c1cccc(CC)c1 234131553 XQOWJFHOCHOUHS-UHFFFAOYSA-N 174.243 3.008 30 40 AGEB CC(C)c1ccc(/C(Cl)=N/O)cc1 39381380 CLCZUXISDITGQM-BENRWUELSA-N 197.665 3.185 30 40 AGEB C/C=C/C(=O)c1ccc(F)c(Cl)c1 101470973 JEESLGQQXHEVEC-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB Nc1ccc(/N=C\c2ccccc2)cc1 104258219 WQKLYSAGSGWIAV-GDNBJRDFSA-N 196.253 3.019 30 40 AGEB CC(C)=CCC[C@H](C)CC#N 2149474 MTDAKBBUYMYKAR-JTQLQIEISA-N 151.253 3.283 30 40 AGEB C/C=C/C(=O)c1cc(F)ccc1Cl 232561234 CCTHAANCBJIHHI-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB C[C@H]1CCC[C@]2(C)CCC(=O)C=C12 100490760 KLTKQWRPJDRMTL-JOYOIKCWSA-N 178.275 3.102 30 40 AGEB CCOc1ccc([C@@H](C)S)cc1 20476660 PPYQOOYZGLSIOE-MRVPVSSYSA-N 182.288 3.076 30 40 AGEB C(=N/c1ccccc1)\c1ccsc1 34758872 VECSMYUSNZRYDB-XYOKQWHBSA-N 187.267 3.499 30 40 AGEB C=CCC(C)(C)c1cccc(O)c1 71255641 DQUAIDFFOZFLJO-UHFFFAOYSA-N 176.259 3.246 30 40 AGEB CC(C)=CC(=O)c1cccc(Cl)c1 117873116 CZHCMFJFVQIGFF-UHFFFAOYSA-N 194.661 3.489 30 40 AGEB CC(C)(C)C(=O)/C=C\c1ccccc1 17119955 YHFHIZDYJXYXOJ-KTKRTIGZSA-N 188.270 3.315 30 40 AGEB C=CCc1ccc(Cl)cc1 2245290 VGUNPRNQXXTCCL-UHFFFAOYSA-N 152.624 3.069 30 40 AGEB in-vitro C=CCc1c(C)cc(C)c(C)c1O 1689816 IQTYGOVXMFJDGI-UHFFFAOYSA-N 176.259 3.046 30 40 AGEB N#Cc1ccc2[nH]c3ccccc3c2c1 13383292 APYLNYCULQUSLG-UHFFFAOYSA-N 192.221 3.193 30 40 AGEB N#CC1(c2c(F)cccc2Cl)CC1 34940468 DMOHTRXTNDOCKQ-UHFFFAOYSA-N 195.624 3.034 30 40 AGEB CCCCCCCCCCNC(C)=O 1697858 DXFXMYYJKFIEGI-UHFFFAOYSA-N 199.338 3.263 30 40 AGEB C=C1C[C@H](C)O[C@@H](c2ccccc2)C1 2095064 GXXCNAPXUOUUFX-WCQYABFASA-N 188.270 3.483 30 40 AGEB biogenic CCCCC(=O)/C=C/c1ccccc1 1724992 FXQWBEDPJCDXQM-ZHACJKMWSA-N 188.270 3.459 30 40 AGEB C=CCc1ccc(OCC(C)C)cc1 95730416 GCIAXGUOMWXULB-UHFFFAOYSA-N 190.286 3.450 30 40 AGEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](S)C2 100536879 YZBDTMJKESVEBP-XKSSXDPKSA-N 170.321 3.131 30 40 AGEB CC(C)=CC(=O)c1ccc(F)cc1F 117873382 OSPVNHHQBFIRQB-UHFFFAOYSA-N 196.196 3.114 30 40 AGEB N#CC1(Cc2ccc(Cl)cc2)CC1 259149515 MXFPKJGUEGGQAI-UHFFFAOYSA-N 191.661 3.186 30 40 AGEB C=C(C)Cc1ccc(C)s1 43502536 DDVPQNBHMWBXES-UHFFFAOYSA-N 152.262 3.175 30 40 AGEB C=C(C)Cc1cc(F)c(OC)c(F)c1 43502398 OTCTVQNTXJPNQM-UHFFFAOYSA-N 198.212 3.092 30 40 AGEB C/C=C/C(=O)c1ccc(C)cc1C 76600388 BKVFLZWYNTWRQV-SNAWJCMRSA-N 174.243 3.062 30 40 AGEB N#Cc1sc2ccccc2c1Cl 195154 LUQATNNNHABPSD-UHFFFAOYSA-N 193.658 3.426 30 40 AGEB N#CCCCOc1ccc(Cl)cc1 1724073 PJOZPLWZTFMIOS-UHFFFAOYSA-N 195.649 3.023 30 40 AGEB C[C@H](S)c1ccc(Cl)cc1 26515853 PXILIQKXAPCUPZ-LURJTMIESA-N 172.680 3.331 30 40 AGEB in-vitro CCCCC#Cc1ccc(F)cc1 95632481 MWDCEBALMNWFED-UHFFFAOYSA-N 176.234 3.367 30 40 AGEB CC[C@H](S)c1ccc(F)cc1 26515760 FFWHKAMTGYJIPJ-VIFPVBQESA-N 170.252 3.207 30 40 AGEB S[C@@H](c1ccccc1)C1CC1 38760097 YLUBGPRKQKUUEM-JTQLQIEISA-N 164.273 3.068 30 40 AGEB C=C(C)Cc1cc(C)ccc1C 71795107 INOKSNOLVCRWQY-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB C=CC[C@H](O)c1ccccc1C(C)C 95731541 UYGCLRIWFROCGM-ZDUSSCGKSA-N 190.286 3.420 30 40 AGEB C=CC[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C 100168147 TYECJGASEJBXAY-WXHSDQCUSA-N 194.318 3.140 30 40 AGEB Nc1cccc(/N=C/c2ccccc2)c1 16451006 NWKRTZPKLMBAJN-XNTDXEJSSA-N 196.253 3.019 30 40 AGEB C=CCc1cccc(OCCC)c1 95730420 PXDARPAZOCKELI-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB CCCC(=O)/C=C\c1ccccc1 17005309 AEKQOHMTVGQNDM-KTKRTIGZSA-N 174.243 3.069 30 40 AGEB C=CCNCCC1CCCCCC1 1562267 NNMYGDJKOKWVKG-UHFFFAOYSA-N 181.323 3.123 30 40 AGEB C/C=C/C(=O)c1ccc(F)cc1Cl 306753325 JGQNAVAVCPRQAE-NSCUHMNNSA-N 198.624 3.238 30 40 AGEB CC(C)[C@](C)(C#N)Nc1ccccc1 163431 JXCZPKCACQAWAO-LBPRGKRZSA-N 188.274 3.037 30 40 AGEB C=CCc1ccccc1SC 39298985 LRJIVERXSAYVQJ-UHFFFAOYSA-N 164.273 3.137 30 40 AGEB Fc1ccc(C#Cc2ccccc2)cc1 59803944 RCOPXPNGDKPSLU-UHFFFAOYSA-N 196.224 3.226 30 40 AGEB C=C(C)C1=CC[C@@H](C)CC1 86034103 AJSJXSBFZDIRIS-SECBINFHSA-N 136.238 3.309 30 40 AGEB C/C=C/C(=O)OCCCCCCCC 1694754 HULBECQFWZPEBI-ONNFQVAWSA-N 198.306 3.466 30 40 AGEB CCC#CCCCCCC 1841276 JUWXVJKQNKKRLD-UHFFFAOYSA-N 138.254 3.370 30 40 AGEB C=C[C@H](C)CCCC(C)(C)OC 2545669 WKBYNERMZLXALA-JTQLQIEISA-N 170.296 3.404 30 40 AGEB CC(C)[C@H](S)c1ccccc1 34049670 HCWYVIGTQCJCST-JTQLQIEISA-N 166.289 3.314 30 40 AGEB CC(C)(C)C1CCC(CC=O)CC1 107415037 HIIVFCPSWQQHEF-UHFFFAOYSA-N 182.307 3.428 30 40 AGEB C=CCSc1ccc(OC)c(F)c1 95733054 LUJBCTFNOKOIMV-UHFFFAOYSA-N 198.262 3.112 30 40 AGEB N#C[C@@H]1CCCc2c1[nH]c1ccccc21 6658058 NNCKFXSLMOOHLT-VIFPVBQESA-N 196.253 3.111 30 40 AGEB C=C(C)Cc1cccc(C)c1 2245307 OYMDIRDHYNVKON-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB Cc1cccc(C2(C=O)CCCC2)c1 58520721 TWHBCDHVNKPUDJ-UHFFFAOYSA-N 188.270 3.006 30 40 AGEB C=CCc1ccc(Cl)cc1C 71795204 FPROMXIAKUTAJJ-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB CCCCCCCCCC#CCO 2023235 SOUKGGXCKPWFMZ-UHFFFAOYSA-N 182.307 3.123 30 40 AGEB in-vitro CCCC#Cc1ccccc1CC 95632123 VRVVLTJCJHTRJS-UHFFFAOYSA-N 172.271 3.401 30 40 AGEB CCCCCC/C=C(\C)C(=O)OC 100008132 DAXSUULAUCOUNV-MDZDMXLPSA-N 184.279 3.076 30 40 AGEB C=C(C)CCc1ccc(Cl)nc1 43209562 KFGCXKPPFMVIQA-UHFFFAOYSA-N 181.666 3.244 30 40 AGEB SCc1cc(Cl)ccc1Cl 79106004 OZLPKTUDTRJRAF-UHFFFAOYSA-N 193.098 3.423 30 40 AGEB in-vitro C=CCc1ccc(C)c(OCC)c1 95731780 DCZAUZMTRYAMRM-UHFFFAOYSA-N 176.259 3.122 30 40 AGEB Cc1cc(C#CC2CC2)ccc1Cl 95631684 CGBHQZMRPOXORE-UHFFFAOYSA-N 190.673 3.410 30 40 AGEB C=C(Cl)Cc1ccc(F)cc1F 71795250 KPVBZXIFLPOWKK-UHFFFAOYSA-N 188.604 3.260 30 40 AGEB c1ccc([C@@H]2O[C@H]2c2ccccc2)cc1 967372 ARCJQKUWGAZPFX-KBPBESRZSA-N 196.249 3.499 30 40 AGEB in-vitro CCCCCCCC/C=C\C(=O)O 64624483 IGBBVTAVILYDIO-KTKRTIGZSA-N 184.279 3.378 30 40 AGEB in-vitro C=CCc1c(C)cc(C)cc1C 71795199 HEIXPNNBTVAWDD-UHFFFAOYSA-N 160.260 3.340 30 40 AGEB C[C@@H]1CCC[C@@]2(C)CCC(=O)C=C12 100490756 KLTKQWRPJDRMTL-SKDRFNHKSA-N 178.275 3.102 30 40 AGEB C=C(C)Cc1cccc(F)c1C 71795189 AXYOJMYVJJTBCF-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB N#C[C@H]1C[C@]23CC=CC[C@@]12CCCC3 101036491 LYZHNHJTUHTCLW-JHJVBQTASA-N 187.286 3.427 30 40 AGEB Cc1ccccc1/N=C/c1ccc[nH]1 102885928 LEFRYIDABTZPPH-NTEUORMPSA-N 184.242 3.074 30 40 AGEB C=CC[C@H](O)c1ccc(C)c(Cl)c1 95731607 IPPHKPDNNAFKLL-NSHDSACASA-N 196.677 3.258 30 40 AGEB C=C(C)C(=O)OCC(C)(C)C=C(C)C 1569010 YUOZJRCEDUSJNX-UHFFFAOYSA-N 196.290 3.098 30 40 AGEB CC(C)(C#N)c1cccc(Cl)c1 37934390 IYJBBMPFLUJOPB-UHFFFAOYSA-N 179.650 3.141 30 40 AGEB [N-]=[N+]=Nc1cc(Cl)ccc1F 35284904 SZIYJYFCSMMJAB-UHFFFAOYSA-N 171.562 3.421 30 40 AGEB in-vitro C=CC[C@H](O)[C@]1(C)CCC(C)=C[C@@H]1C 4025743 MTPLJAXATTYXJL-RWMBFGLXSA-N 194.318 3.306 30 40 AGEB biogenic N#CC1(c2ccc(F)c(Cl)c2)CC1 106872683 TWDHMOVHMUTPSU-UHFFFAOYSA-N 195.624 3.034 30 40 AGEB C=C(C)Cc1ccccc1C 2245298 JDFFFYNJWMYRJE-UHFFFAOYSA-N 146.233 3.114 30 40 AGEB CCC[C@@H](S)c1ccccc1 33975217 AZPXVXMDTDJETJ-SNVBAGLBSA-N 166.289 3.458 30 40 AGEB Cc1ccc(C(F)(F)F)c(CC#N)c1 38529708 MSMNXWTULYNSOL-UHFFFAOYSA-N 199.175 3.080 30 40 AGEB CCCCOc1c(C)cccc1C#N 221144136 LIMWGIKTTBQAJE-UHFFFAOYSA-N 189.258 3.046 30 40 AGEB Cc1ccc(F)cc1C1(C#N)CCC1 238496268 OOKVEGBVSDNUCB-UHFFFAOYSA-N 189.233 3.079 30 40 AGEB C=C(C)c1cccc(Cl)c1 1995211 KECZPSPBNNGWDJ-UHFFFAOYSA-N 152.624 3.373 30 40 AGEB C=CCCC/C=C/CN(CC)CC 5452965 ZDIDSJWITLGYFN-ZHACJKMWSA-N 181.323 3.241 30 40 AGEB Cc1ccc(F)c(N=[N+]=[N-])c1 36928142 YGARARDFRFTGHC-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB C=C(C)CN[C@@H](C)C1CCCCC1 52336874 KJZMSBVNTKXBME-NSHDSACASA-N 181.323 3.121 30 40 AGEB C=CCCC(=O)c1ccc(C)cc1F 168413443 BHNNTTPDVVEBDZ-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB C=C(C)C(=O)c1ccc(Cl)cc1C 95916492 VQVRMJZGQXYMLY-UHFFFAOYSA-N 194.661 3.407 30 40 AGEB O/N=C1\CCCC[C@@H]1c1ccccc1 16924054 KEZSUWLEVRELGQ-GXZRWPEMSA-N 189.258 3.174 30 40 AGEB CCC(CC)Nc1ccc(C#N)cc1 19951108 JAGJFXMABJOQJB-UHFFFAOYSA-N 188.274 3.159 30 40 AGEB O=C[C@@H](c1ccccc1)C1CCCC1 38229872 MVTLVNSMHICGCS-ZDUSSCGKSA-N 188.270 3.159 30 40 AGEB CC[C@@H](C)CNc1cccc(C#N)c1 20090139 YZYHFQOBVQSTFC-SNVBAGLBSA-N 188.274 3.016 30 40 AGEB C=CCCC/C=C/CNC(C)(C)C 5379652 HHXMAGUQDGARTP-MDZDMXLPSA-N 181.323 3.287 30 40 AGEB CCCCO[P+](=O)OCCCC 34065291 OSPSWZSRKYCQPF-UHFFFAOYSA-N 193.203 3.277 30 40 AGEB C=CC[n+]1ccc(C(CC)CC)cc1 7985804 IYEOUEXZSDRUDX-UHFFFAOYSA-N 190.310 3.064 30 40 AGEB N#Cc1cccc2c1-c1ccccc1C2 1038969 BBMULSUBOPFDIT-UHFFFAOYSA-N 191.233 3.129 30 40 AGEB C=CCc1cc(C)c(F)c(C)c1 95902354 TYSINEHMQTVMDU-UHFFFAOYSA-N 164.223 3.171 30 40 AGEB O=C[C@H]1CCC[C@@H](c2ccccc2)C1 80676300 MTCVTKTXZNKYAE-WCQYABFASA-N 188.270 3.159 30 40 AGEB C=CCc1cc(Cl)ccc1OCC 95730426 ZXMLWUKVERLNOG-UHFFFAOYSA-N 196.677 3.467 30 40 AGEB C=CC[C@@H](O)c1ccc(Cl)c(C)c1 15441058 RLWVFWNSWKIUQY-LLVKDONJSA-N 196.677 3.258 30 40 AGEB CCCCCCC[C@@H](C)C=O 100076840 MNXNDLQGVDOJQY-SNVBAGLBSA-N 156.269 3.182 30 40 AGEB CC[C@@H](S)c1cccs1 41062094 OFHRJTKDZBKWID-ZCFIWIBFSA-N 158.291 3.129 30 40 AGEB C=C(C)c1ccc(C)c(C)c1 1562167 XSQYYLSXKMCPJQ-UHFFFAOYSA-N 146.233 3.337 30 40 AGEB C=C(C)Cc1cc(Cl)ccc1OC 43209529 SZWKFLIDGYVUND-UHFFFAOYSA-N 196.677 3.467 30 40 AGEB C=C(C)C(=O)c1cccc(SC)c1 95917251 MEJJRYZWFVUHHZ-UHFFFAOYSA-N 192.283 3.167 30 40 AGEB C=C(C)COC(=O)CCCCCC 39074771 VUOQGTZOPKMFLB-UHFFFAOYSA-N 184.279 3.076 30 40 AGEB CCCCCCCC[n+]1ccccc1 42784657 XDEQOBPALZZTCA-UHFFFAOYSA-N 192.326 3.335 30 40 AGEB C=CCCc1ccc(F)c(C)c1 95902362 QAXFGTADOPMJKM-UHFFFAOYSA-N 164.223 3.253 30 40 AGEB CCCc1ccc(C#N)n1[C@H](C)CC 226025846 VMBRGGZWVBZJHD-SNVBAGLBSA-N 190.290 3.283 30 40 AGEB CC1(C)[C@H]2CC[C@]1(C)[C@H](S)C2 4362774 YZBDTMJKESVEBP-QXFUBDJGSA-N 170.321 3.131 30 40 AGEB C/C=C/C(=O)c1ccc(CC)cc1 42394544 AEFLMVQECHHJIR-HWKANZROSA-N 174.243 3.008 30 40 AGEB C=CC[C@]1(C)Cc2ccccc21 68568778 PHSHDDBJFQIKBV-GFCCVEGCSA-N 158.244 3.077 30 40 AGEB C=CCc1ccc(OCC)c(Cl)c1 95731784 ITHWLANLSGSRJU-UHFFFAOYSA-N 196.677 3.467 30 40 AGEB C=C(C)C#CC[C@@H]1C[C@@H]2C=C[C@H]1C2 55260896 TUKHEPVOIMOJSK-XQQFMLRXSA-N 172.271 3.168 30 40 AGEB N#CCC/C=C/c1ccccc1 75543163 KATNLSJFTSLOCB-WEVVVXLNSA-N 157.216 3.004 30 40 AGEB O/N=C1/CCC/C1=C\c1ccccc1 102964209 JDMKEINRMVQHKR-ZFDSPDROSA-N 187.242 3.084 30 40 AGEB C=C(Cl)Cc1ccc(F)c(C)c1 71790245 VIRVEDWVJSLWPP-UHFFFAOYSA-N 184.641 3.429 30 40 AGEB [N-]=[N+]=Nc1ccc2ncsc2c1 229213969 XSUZGEQMYYZTFP-UHFFFAOYSA-N 176.204 3.238 30 40 AGEB Cc1csc2ccc(CC#N)cc12 339109 XRHHNJVDTJROLI-UHFFFAOYSA-N 187.267 3.276 30 40 AGEB C=CCC1=C2CCCC[C@@H]2CCC1=O 5600924 APSFXQPNAJDFOC-SNVBAGLBSA-N 190.286 3.412 30 40 AGEB C=C(C)C(=O)SCc1ccccc1 79552145 FORFCYSRXWAPOZ-UHFFFAOYSA-N 192.283 3.023 30 40 AGEB C=CCCC(=O)c1cccc(F)c1C 382687967 GVACEQPQODFHOF-UHFFFAOYSA-N 192.233 3.283 30 40 AGEB Cc1ccc([C@@H](C#N)C(C)C)cc1 8550406 SRXSTBQSNGRISM-LBPRGKRZSA-N 173.259 3.258 30 40 AGEB in-vitro C=CCC(CC=C)c1ccncc1 95881971 ACCGPKNXXJZHJB-UHFFFAOYSA-N 173.259 3.317 30 40 AGEB C1=C\CC[C@H]2O[C@H]2CC/C=C/CC/1 8616335 OWUVDWLTQIPNLN-FJLUDILZSA-N 178.275 3.220 30 40 AGEB CCCCCCCCOCC 86022673 WJVJBXHEMGVIMM-UHFFFAOYSA-N 158.285 3.383 30 40 AGEB C=C(Cl)Cc1ccc(OC)c(C)c1 15020336 PZOINRLVXLYZFA-UHFFFAOYSA-N 196.677 3.299 30 40 AGEB CC1=C[C@H]2C[C@@H]1c1cccc(C#N)c12 39319392 MFYSTVSMTNHJBY-JQWIXIFHSA-N 181.238 3.089 30 40 AGEB C=CCc1cccc(SC)c1 43505156 CKVHJZGENOBGCG-UHFFFAOYSA-N 164.273 3.137 30 40 AGEB CCCCCCC#CCNCCCC 3164032 MDZBTEZGNALHCQ-UHFFFAOYSA-N 195.350 3.350 30 40 AGEB CC1=CC[C@@H](C(C)(C)S)CC1 14588868 ZQPCOAKGRYBBMR-SECBINFHSA-N 170.321 3.441 30 40 AGEB endogenous,in-man CCOc1ccc(C#N)c2ccccc12 71256731 ZJHYSAFNOZMGDG-UHFFFAOYSA-N 197.237 3.110 30 40 AGEB C/C(=N/O)c1ccc2ccccc2c1 100059141 YRZUZUFUJBIBSV-LCYFTJDESA-N 185.226 3.038 30 40 AGEB CCCCC#Cc1ccc(C#N)cc1 2565006 BUHLQBAAYDTBOA-UHFFFAOYSA-N 183.254 3.100 30 40 AGEB C[C@@H](C#N)c1cccc(C(F)(F)F)c1 37245429 HEMKYZFNRRHYHH-ZETCQYMHSA-N 199.175 3.332 30 40 AGEB C=C(Cl)Cc1ccc(F)cc1 71795162 FOUXGOWCGSOVLM-UHFFFAOYSA-N 170.614 3.121 30 40 AGEB C=CCCc1ccc(F)c(F)c1 71795289 WXXFYMIHWRKQLX-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB CCCC#Cc1cccc(Cl)c1 95631780 FGTAQHKNELJEDR-UHFFFAOYSA-N 178.662 3.492 30 40 AGEB C=CCCCc1ccc(OC)cc1 39641507 QFPRTDCGJORSPG-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=CCc1cc(C)cc(Cl)c1 95902324 RBPYCDWUFIXQAO-UHFFFAOYSA-N 166.651 3.377 30 40 AGEB C/C=C/C(=O)c1ccc(SC)cc1 95917275 YNBBCCVUDBIJHR-ONEGZZNKSA-N 192.283 3.167 30 40 AGEB CCCCCCC/C=C/COC(C)=O 2384567 LUMRROIRFJRWNX-MDZDMXLPSA-N 198.306 3.466 30 40 AGEB C#CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 6199869 NRLFRRAJGJAALW-SDDRHHMPSA-N 180.291 3.055 30 40 AGEB N#CC1(c2ccc(F)cc2Cl)CC1 62606962 MLDOQSZNSGSQMF-UHFFFAOYSA-N 195.624 3.034 30 40 AGEB CC/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C 103210335 FFPUXAKQEIEKNL-HPAUXDNMSA-N 192.302 3.348 30 40 AGEB C/C=C/C=C1/C(C)=CC(=O)CC1(C)C 33953548 CBQXHTWJSZXYSK-DFTQQVSXSA-N 190.286 3.434 30 40 AGEB biogenic,in-vitro CCCCCCCCCCOC=O 1583950 BCLJZFLDSCTULJ-UHFFFAOYSA-N 186.295 3.300 30 40 AGEB in-vivo O=C(/C=C/c1ccoc1)c1ccccc1 5515464 SZXYNCIHDTYDIG-VOTSOKGWSA-N 198.221 3.176 30 40 AGEB Cc1ccc(S[C@H](C)C#N)c(C)c1 32954734 XWXGPPOINKMBLZ-SNVBAGLBSA-N 191.299 3.308 30 40 AGEB C=CCc1c(C)cc(OC)cc1C 95631363 LSPDEHVSPPZWFT-UHFFFAOYSA-N 176.259 3.041 30 40 AGEB N#CCCCCCCCCCC(=O)O 34283378 RTNIPZOHEWLZLV-UHFFFAOYSA-N 197.278 3.105 30 40 AGEB C=CC[C@@H](O)c1cc(C)c(C)cc1C 95731565 IGEPWUVEGMNUGV-CYBMUJFWSA-N 190.286 3.221 30 40 AGEB O=C1CCCC/C1=C/c1ccccc1 1728368 VCDPHYIZVFJQCD-BENRWUELSA-N 186.254 3.213 30 40 AGEB in-vitro CCCCn1cc(C(C)C)cc1C#N 78404764 ICKYZXBAMSPBNB-UHFFFAOYSA-N 190.290 3.283 30 40 AGEB C=CCSc1ccccc1C 1704962 BNSGMHNMKBXTOL-UHFFFAOYSA-N 164.273 3.273 30 40 AGEB CC(C)C/C=C1/CCCCC1=O 3164769 PNYNTSNMZRSAEP-NTMALXAHSA-N 166.264 3.102 30 40 AGEB CCCC/C(=N\O)c1ccccc1 16951309 YDABARPWSZPQDA-VAWYXSNFSA-N 177.247 3.055 30 40 AGEB Cc1ccccc1C1(C#N)CCCC1 26516217 PDLOXCBASBAXJW-UHFFFAOYSA-N 185.270 3.330 30 40 AGEB CC1=C[C@@H]2C[C@H]1c1cccc(C#N)c12 39319393 MFYSTVSMTNHJBY-ZYHUDNBSSA-N 181.238 3.089 30 40 AGEB C=C(C)CCc1ccc(F)c(F)c1 71795268 QWHUOJVURFKLSJ-UHFFFAOYSA-N 182.213 3.474 30 40 AGEB C=C(C)/C=N\[C@H](C)CC(C)C 104370293 MBTDNJVYKSSQGU-PAKSIRSJSA-N 153.269 3.068 30 40 AGEB C=C(C)/C=N\[C@@H](C)CC(C)C 104370296 MBTDNJVYKSSQGU-QBQSQJOESA-N 153.269 3.068 30 40 AGEB ON=Cc1ccc(-c2ccccc2)cc1 245338833 OUNAWNXTMKAPFT-UHFFFAOYSA-N 197.237 3.162 30 40 AGEB [CH2-]CCCCCCC 59053365 OXUCOTSGWGNWGC-UHFFFAOYSA-N 113.224 3.181 30 40 AGEB in-vitro C=C(c1ccccc1)C(C)C 82762151 POZGETMIPGBFGQ-UHFFFAOYSA-N 146.233 3.356 30 40 AGEB C[C@@H](CCC=O)CC(C)(C)C 43502338 BLBLHLWUXKDPKZ-VIFPVBQESA-N 156.269 3.038 30 40 AGEB C=CCc1ccc(CCC)cc1 71795052 PNLDHVPMBZNLRQ-UHFFFAOYSA-N 160.260 3.368 30 40 AGEB CC1=C[C@@H]2C[C@@H]1c1c(C#N)cccc12 101037339 YMQBVVFNGNWDQS-PWSUYJOCSA-N 181.238 3.089 30 40 AGEB C(=N\Cc1ccccc1)\c1ccccc1 18056776 MIYKHJXFICMPOJ-PTNGSMBKSA-N 195.265 3.306 30 40 AGEB COc1ccc(Cl)c(N=[N+]=[N-])c1 43318370 NQXBRNGRIPPRTB-UHFFFAOYSA-N 183.598 3.290 30 40 AGEB in-vitro C=CCCc1cc(C)ccc1C 71795062 IZKLUGFRHNVQHW-UHFFFAOYSA-N 160.260 3.422 30 40 AGEB CC(C)C[C@@H](C=O)c1ccccc1 84324971 MXDVKULGFNGWCF-LBPRGKRZSA-N 176.259 3.015 30 40 AGEB in-vitro C=CCSc1nc2ccccc2o1 1603577 JNQGKEVYGVTDKR-UHFFFAOYSA-N 191.255 3.106 30 40 AGEB Cc1ccc(N=[N+]=[N-])cc1F 36928122 BLJPSWUXQQLRLD-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB C=CCc1cc(F)cc(OCCC)c1 95732201 ISGMIXAETJOSGI-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB C=C(C)CCC[C@H](C)CCOC(C)=O 1724775 WNXJCQNXNOOMDJ-NSHDSACASA-N 198.306 3.322 30 40 AGEB endogenous,in-man C=CCCc1cc(F)c(F)cc1F 95631370 LEYOCONRRFQKSE-UHFFFAOYSA-N 186.176 3.223 30 40 AGEB C/C=C(/CC)C(C#N)(C#N)CCC 16929842 HJAPZIWDSPJCCM-YHYXMXQVSA-N 176.263 3.176 30 40 AGEB CCOc1ccccc1[C@@H](C)S 20476655 CNFPFJMPZMJMEN-MRVPVSSYSA-N 182.288 3.076 30 40 AGEB S[C@H](c1ccccc1)C1CC1 38760098 YLUBGPRKQKUUEM-SNVBAGLBSA-N 164.273 3.068 30 40 AGEB CC(C)(CC#N)Sc1ccccc1 1712085 MXQOBIBAZABEIU-UHFFFAOYSA-N 191.299 3.471 30 40 AGEB C=CCSc1ccc(F)cc1C 95733131 QACZJZVZGIHFAJ-UHFFFAOYSA-N 182.263 3.412 30 40 AGEB CC(C)c1ccc([C@H](C)C=O)cc1 2559094 IZQUWQPXCQLTJY-SNVBAGLBSA-N 176.259 3.112 30 40 AGEB C=CCc1ccc(F)cc1OCCC 95730440 UAGLKIUHHAAXPK-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB CCCCCCCCC#CO 100790443 RPLOSEMBQMPVEL-UHFFFAOYSA-N 154.253 3.070 30 40 AGEB Cc1ccc2cccc(C#N)c2c1 71256661 SHAQJHACORKYGS-UHFFFAOYSA-N 167.211 3.020 30 40 AGEB CC1=CC(=O)C[C@@H](c2ccccc2)C1 1587629 NIWQFOONBVIMGR-LBPRGKRZSA-N 186.254 3.079 30 40 AGEB in-vitro C=CCc1cccc(C(C)C)c1O 33464680 YMMMPVWXBAYISR-UHFFFAOYSA-N 176.259 3.244 30 40 AGEB CC(=O)/C=C/[C@H]1[C@@H](C)CC(C)=C[C@@H]1C 105294991 FETSKTIMHFKZNF-GCFOFOGTSA-N 192.302 3.370 30 40 AGEB CC(=O)/C=C/[C@H]1[C@H](C)C=C(C)C[C@@H]1C 4729426 FETSKTIMHFKZNF-TZHJYYBLSA-N 192.302 3.370 30 40 AGEB CCC/C=N\c1ccccc1 100163654 LPXPSTWBTULMJE-LUAWRHEFSA-N 147.221 3.189 30 40 AGEB C/C(=N\O)c1ccc(C(C)(C)C)cc1 373398 SBTRCSJNYODJPM-UKTHLTGXSA-N 191.274 3.182 30 40 AGEB [N-]=[N+]=Nc1cccc2cccnc12 34974894 KEOFCEHKLBDSDN-UHFFFAOYSA-N 170.175 3.177 30 40 AGEB in-vitro Cc1cc(F)ccc1N=[N+]=[N-] 34974900 AKGBKCHJHBJIRC-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB C=C(C)CCc1ccccc1OC 39259245 IINXAZCHKJVJSX-UHFFFAOYSA-N 176.259 3.204 30 40 AGEB C=CCc1nc2ccccc2s1 1666435 RAFWJRCRFYTEFF-UHFFFAOYSA-N 175.256 3.025 30 40 AGEB CCCC[C@@](C=O)(CC)CCC#N 1666776 KBJKNUWIYZFLGT-NSHDSACASA-N 181.279 3.076 30 40 AGEB C#CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 6199866 NRLFRRAJGJAALW-QJPTWQEYSA-N 180.291 3.055 30 40 AGEB C/C=C/C(=O)c1ccc(Cl)cc1 15782914 KVSNHUCXGNKEKD-NSCUHMNNSA-N 180.634 3.099 30 40 AGEB CC(C)=CC(=O)c1cccc(C)c1C 169151102 FQRKZKNAIPTKNG-UHFFFAOYSA-N 188.270 3.452 30 40 AGEB C/C=C\C#CC#C/C=C\C=C\CC 104203374 OUUDSRYJNWAHPD-JKXYOASOSA-N 170.255 3.092 30 40 AGEB C=C(Cl)Cc1ccccc1C 2567506 MXNDGQLWUZMPDF-UHFFFAOYSA-N 166.651 3.290 30 40 AGEB C=C(Cl)Cc1ccc(C)s1 95727316 XDIPWTHMJPINEB-UHFFFAOYSA-N 172.680 3.352 30 40 AGEB C=C(C)C(=O)c1cccc(F)c1Cl 169170120 LZUQFXLVGWOJGX-UHFFFAOYSA-N 198.624 3.238 30 40 AGEB N#Cc1ccc(-c2ccccc2)c(F)c1 15442320 IBMLGDKPIPQNME-UHFFFAOYSA-N 197.212 3.364 30 40 AGEB Cc1[nH]c2ccc(Cl)cc2c1C#N 19724812 LQQPVPUWUSINDG-UHFFFAOYSA-N 190.633 3.001 30 40 AGEB Cc1cc(Cl)ccc1C#CC1CC1 95633428 LSUNMSTZLHCQNM-UHFFFAOYSA-N 190.673 3.410 30 40 AGEB CC(=O)C/C(C)=N/c1ccc(C)cc1 102312940 GNNABOZHZDZBOI-JLHYYAGUSA-N 189.258 3.067 30 40 AGEB Cc1ccc(C)c([C@@H](C)S)c1 34957604 NVGZODPNMBTWSK-SECBINFHSA-N 166.289 3.294 30 40 AGEB C=CCc1ccc(OCCC)c(F)c1 95730450 UFEHEGMHBIQLQI-UHFFFAOYSA-N 194.249 3.343 30 40 AGEB CCC/C=C(/C)[C@H](C#N)CC 1716771 PSOFFUFVUNXWPJ-RNKPRXRFSA-N 151.253 3.283 30 40 AGEB C=CC[C@@H](O)c1cccc(SC)c1 95731615 KZIPECFQEWHURD-LLVKDONJSA-N 194.299 3.018 30 40 AGEB CCCCn1c(C)cc(CC)c1C#N 78405249 STLPLGZJELBRMC-UHFFFAOYSA-N 190.290 3.031 30 40 AGEB N#C[C@H]1C[C@@]23CC=CC[C@]12CCCC3 104280588 LYZHNHJTUHTCLW-AGIUHOORSA-N 187.286 3.427 30 40 AGEB C=C(C)C/N=C\[C@]1(C)CCC(C)=CO1 102903591 XYIHSSNGADVMNH-VWLVURMCSA-N 193.290 3.106 30 40 AGEB C=CC[C@@H](O)c1ccc(C)c(Cl)c1 95731604 IPPHKPDNNAFKLL-LLVKDONJSA-N 196.677 3.258 30 40 AGEB C=CC[C@H]1CC=C[C@H](c2ccccc2)N1 4187894 XEDAFXCBQWHDQW-UONOGXRCSA-N 199.297 3.222 30 40 AGEB C#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 6175670 NRLFRRAJGJAALW-GRYCIOLGSA-N 180.291 3.055 30 40 AGEB COc1ccc2c(c1)CCC[C@H]2S 20476610 FOFMXZZVRBGPSX-LLVKDONJSA-N 194.299 3.002 30 40 AGEB C(#Cc1cccs1)c1ccccc1 1022579 VFSMPIIWVPBPLL-UHFFFAOYSA-N 184.263 3.148 30 40 AGEB CC(C)[C@H]1CC(=O)C=C2CCCC[C@H]21 2132734 RDSXSBDWUFIODU-CHWSQXEVSA-N 192.302 3.348 30 40 AGEB biogenic C=CCCc1cc(F)ccc1F 71795279 KHZFQRYLWOYQEE-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB CC1(C)[C@@H]2CC/C(=N\O)[C@]1(C)CC2 100363398 JOQZFTCJRGOUEB-QCUSBOKQSA-N 181.279 3.053 30 40 AGEB C=C(Cl)CCc1ccccc1 163281612 PZJZGXKWTBASIQ-UHFFFAOYSA-N 166.651 3.372 30 40 AGEB C=C(C)C/N=C(/C)CC(=O)CC(C)C 2048099 FJGRAIMAAZJTOD-QBFSEMIESA-N 195.306 3.029 30 40 AGEB C(#Cc1ccsc1)c1ccccc1 15771733 CVWNFWSBDGLRPO-UHFFFAOYSA-N 184.263 3.148 30 40 AGEB C=CC[C@H]1C=Cc2ccccc21 2043981 CUTPMEVNBWCXGK-JTQLQIEISA-N 156.228 3.373 30 40 AGEB C#CCCCC[C@H](C)CC 2564169 ILTCNNWNFZMWTJ-SNVBAGLBSA-N 138.254 3.226 30 40 AGEB Cc1ccc(N=[N+]=[N-])c(F)c1 36928139 IIIVZTKTEDLFCE-UHFFFAOYSA-N 151.144 3.076 30 40 AGEB N#CCSc1cccc2ccccc12 1666926 UPUPCBBQPQQWRB-UHFFFAOYSA-N 199.278 3.455 30 40 AGEB C=CCCOc1ccc(Cl)cc1 34224071 CQUQTUKNRMFHRT-UHFFFAOYSA-N 182.650 3.295 30 40 AGEB C=C(C)Cc1ccc(F)c(F)c1 71795275 KUKNFLFZTQGOMV-UHFFFAOYSA-N 168.186 3.083 30 40 AGEB C/C(=N/Nc1ccccc1)C(C)C 16980184 FMMTYPMNEMQQSY-BENRWUELSA-N 176.263 3.130 30 40 AGEB CCCC#Cc1cc(C)cc(F)c1 95632263 XTIDFFCYAAOKHW-UHFFFAOYSA-N 176.234 3.286 30 40 AGEB