smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(O)ccc1Cl 1124 CFKMVGJGLGKFKI-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA biogenic,in-man C[C@H]1CO[C@@](C)(C(C)(C)C)O1 397817 KTRGAJRSDNJLNB-IONNQARKSA-N 158.241 2.184 0 50 AEAA CCc1cc(C)c(N)c(CC)c1N 1841430 PISLZQACAJMAIO-UHFFFAOYSA-N 178.279 2.284 0 50 AEAA in-vitro CC[C@@H](N)c1ccc(C)cc1 2391966 FWTZOQCAVLMPJE-SNVBAGLBSA-N 149.237 2.405 0 50 AEAA in-vitro O=Cc1ccccc1N1CCCC1 2643975 QJHUKBIDTDKVSL-UHFFFAOYSA-N 175.231 2.099 0 50 AEAA in-vitro C[C@@]12NCC[C@]1(C)c1ccccc1N2 2810139 YRGOWDBYXNBWFD-NEPJUHHUSA-N 188.274 2.079 0 50 AEAA biogenic CCSCCc1ccncc1 2913674 GVTNTCNPNBRSHW-UHFFFAOYSA-N 167.277 2.377 0 50 AEAA C[C@@H]1CCc2ccccc2C1=O 3861251 GANIBVZSZGNMNB-MRVPVSSYSA-N 160.216 2.452 0 50 AEAA in-vitro CC1(C)CCC(=O)CC1 5762178 PXQMSTLNSHMSJB-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro CCc1cccc2c(=O)cc(C)[nH]c12 9833120 VOOFHJQJGZCKJM-UHFFFAOYSA-N 187.242 2.399 0 50 AEAA in-vitro Cc1cccc(-c2cc(N)no2)c1 78675755 LULMJKDBGZKURH-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA CC(=O)OCCCOc1ccccc1 146112950 FZOXUFODEISZLN-UHFFFAOYSA-N 194.230 2.019 0 50 AEAA in-vitro Cc1ccc(CCCC(=O)O)cc1 73729 IXWOVMRDYFFXGI-UHFFFAOYSA-N 178.231 2.402 0 50 AEAA in-vitro Cc1ccc2[nH]c(C)c(CCN)c2c1 141643 CMDMWYFWSISWBT-UHFFFAOYSA-N 188.274 2.286 0 50 AEAA in-vitro c1ccc(-c2cnccn2)cc1 331976 LNJZJDLDXQQJSG-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA CNC(=O)Nc1cc(Cl)ccc1C 395436 OKXLASPIGOYCKC-UHFFFAOYSA-N 198.653 2.400 0 50 AEAA CC(C)(C)C1CCNCC1 1585537 HAKKTZOUPCDMCN-UHFFFAOYSA-N 141.258 2.032 0 50 AEAA in-vitro CCCCSC(C)=O 1736013 XBHDWERUSGIZNS-UHFFFAOYSA-N 132.228 2.066 0 50 AEAA in-vitro CNc1nc2ccccc2s1 11536297 QVKPPRYUGJFISN-UHFFFAOYSA-N 164.233 2.338 0 50 AEAA in-vitro Fc1cc(F)c(S)c(F)c1 20431098 XMJMBGTVPJEHKN-UHFFFAOYSA-N 164.151 2.393 0 50 AEAA in-vitro O=C1C=CC=Cc2ccccc2N1 45027760 SARUIERNFQGKIW-UHFFFAOYSA-N 171.199 2.208 0 50 AEAA Fc1cc(C(F)(F)F)c(F)cn1 67802783 AOFPXEHMRNEJDO-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA CC1(C)C(=O)O[C@@H]2CCCC[C@H]21 71773256 UDPKLAUFIVDXJR-HTQZYQBOSA-N 168.236 2.128 0 50 AEAA CC(C)(c1cc(N)no1)C(F)(F)F 95743094 TWCGWZZURUKYJS-UHFFFAOYSA-N 194.156 2.097 0 50 AEAA in-vitro CN[C@H](C)CC1=CCC=CC1 96032839 DIMNLUIMZVXIKS-SECBINFHSA-N 151.253 2.261 0 50 AEAA in-vitro C[C@@]12CSC[C@@]13CC[C@H]2CC3=O 101054727 NIARWPWGYKGYDJ-UJNFCWOMSA-N 182.288 2.109 0 50 AEAA COC(=O)C(C)(C)c1ccc(F)cc1 113274776 JOFPPMPHGXIVME-UHFFFAOYSA-N 196.221 2.276 0 50 AEAA Cc1ccc(C(F)(F)CN)c(C)c1 137041832 OVFHGGNGSSPCOL-UHFFFAOYSA-N 185.217 2.354 0 50 AEAA CCc1ccc([C@@H](OC)C(=O)O)cc1 147849746 URDSCAFPMJBAAY-SNVBAGLBSA-N 194.230 2.021 0 50 AEAA N=[S@@](=O)(c1ccccc1)C(F)F 149556837 OVTMRPQANBHQPY-GFCCVEGCSA-N 191.202 2.315 0 50 AEAA FC(F)(F)CCOc1cccnc1 163010489 PKZJXYZKLFTINM-UHFFFAOYSA-N 191.152 2.413 0 50 AEAA CCCOc1cc(C=O)ccc1OC 2570485 OQGTYVGUCWWYNK-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro COc1cc(C)c(C(=O)O)cc1C 3847154 WXUIXMXEFZKIBM-UHFFFAOYSA-N 180.203 2.010 0 50 AEAA in-vitro O=Cc1ccc(OCC2CC2)cc1 20079273 PVQVSKYXCMWDFN-UHFFFAOYSA-N 176.215 2.288 0 50 AEAA in-vitro C/C(=C/c1ccccc1)CO 33842736 LLNAMUJRIZIXHF-CLFYSBASSA-N 148.205 2.082 0 50 AEAA CC[C@@H]1NCCO[C@H]1c1ccccc1 37405139 DOMAVIHZFHQQHF-RYUDHWBXSA-N 191.274 2.126 0 50 AEAA Fc1nc(F)c(Cl)c(Cl)n1 39374888 BAIJUHNFHQYGHR-UHFFFAOYSA-N 184.960 2.062 0 50 AEAA in-vitro CN[C@H](C)C(=O)c1cccc(Cl)c1 44138037 VOEFELLSAAJCHJ-SSDOTTSWSA-N 197.665 2.131 0 50 AEAA in-vitro Cc1cc(C)n([C@@H]2CCCC(=O)C2)n1 86601597 FFJYYHAGVPESMC-SNVBAGLBSA-N 192.262 2.184 0 50 AEAA in-vitro c1ccc([C@H]2C3CCN2CC3)cc1 96027122 KKIRVYDBCWVSAD-LBPRGKRZSA-N 173.259 2.453 0 50 AEAA C1=C[C@H]2C[C@H]1C1=CCC=C12 100991003 NZJIGYSMNUZUSW-YUMQZZPRSA-N 130.190 2.449 0 50 AEAA Nc1[nH]c(=S)cc2ccccc12 219040566 RUCVKXBEOMOYNL-UHFFFAOYSA-N 176.244 2.480 0 50 AEAA COc1ccc2cc(C(=O)O)oc2c1 506064 IQELKSYGXWBQJA-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA in-vitro Cc1cccc(-n2nc(C)cc2N)c1 531010 HRJSLUPAMXKPPM-UHFFFAOYSA-N 187.246 2.071 0 50 AEAA in-vitro CC(=O)[C@@H](C)c1ccccc1 2048301 CVWMNAWLNRRPOL-MRVPVSSYSA-N 148.205 2.379 0 50 AEAA in-vitro CCC[C@H](N)CCCCCC(=O)O 2105678 NRKKNXXLTISZHH-VIFPVBQESA-N 187.283 2.149 0 50 AEAA biogenic Cc1cc2nc(N)oc2cc1Cl 62520256 ZFDXBWWRLPZYKA-UHFFFAOYSA-N 182.610 2.372 0 50 AEAA CC[C@H](C)C(=O)CC(=O)C(C)C 113767241 BTLYCAUWPLYLRQ-QMMMGPOBSA-N 170.252 2.217 0 50 AEAA COC(=O)c1ccc2cc[nH]c2c1C 146154295 MTGUQGHBLCZRAM-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro N=C(CCc1ccc(Cl)cc1)NO 148598338 LVFFODAVROSRCN-UHFFFAOYSA-N 198.653 2.229 0 50 AEAA C1[C@@H]2C3C4[C@H]([C@H]12)[C@@H]1C[C@H]1[C@H]4[C@@H]1C[C@H]31 253588869 WXIRUUWLUXCNHW-XXSIVQSASA-N 172.271 2.400 0 50 AEAA CC(=O)c1ccc([C@@H]2CCCN2)cc1 257835975 KRQQWBQDBVUQOC-LBPRGKRZSA-N 189.258 2.314 0 50 AEAA O=C(O)[C@H](F)C1CCC(F)(F)CC1 575519568 MTKZTSGXSGPHSW-ZCFIWIBFSA-N 196.168 2.235 0 50 AEAA N[C@H](c1ccccc1)c1ccncc1 847173 DNIOUOCUBMTIDC-GFCCVEGCSA-N 184.242 2.130 0 50 AEAA Cc1ccc(F)c(Br)n1 2383988 KKVUMKHUMBXLMH-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CCCCCCn1cc[n+](C)c1C 2506536 SWWLEHMBKPSRSI-UHFFFAOYSA-N 181.303 2.201 0 50 AEAA in-vitro CCOc1cccc(F)c1 2568102 UWWCZZMOTBWUAB-UHFFFAOYSA-N 140.157 2.224 0 50 AEAA in-vitro Fc1cccc(CNC2CC2)c1 22561948 RVYCJKKWPAMTIY-UHFFFAOYSA-N 165.211 2.078 0 50 AEAA in-vitro O=Cc1cccc2ncsc12 45817201 GRXZDXCWBKCRMW-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro CCOC(=O)c1[nH]ccc1C1CC1 59051794 ROKRDQDLLBXZRX-UHFFFAOYSA-N 179.219 2.069 0 50 AEAA in-vitro CCOP(=O)(/C=C/OC)OCC 71774030 XITWMFLURWKLNO-VOTSOKGWSA-N 194.167 2.370 0 50 AEAA COc1ccc(C)c(N(C)C)c1 139718980 DUHTXLPNCFCYBX-UHFFFAOYSA-N 165.236 2.070 0 50 AEAA O=C(O)c1ncc(Cl)cc1Cl 343308 JYKZCYLZWZCQFP-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CC(C)NC1CCCCC1 1760818 UYYCVBASZNFFRX-UHFFFAOYSA-N 141.258 2.317 0 50 AEAA in-vitro CCC[C@H](C)C(C)(C)O 2164068 BFKOEFFCVFMWPF-ZETCQYMHSA-N 130.231 2.194 0 50 AEAA in-vitro CC(=O)c1cc(F)c(F)cc1F 4290138 GVTLJUZWNNFHMZ-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA Cc1ccccc1-c1ncc(C=O)cn1 4503365 YEDAXYCLTUUWOY-UHFFFAOYSA-N 198.225 2.265 0 50 AEAA in-vitro O=Cc1ccnc(Cl)c1Cl 8698242 BSNLYVFMZPQWAJ-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro NCC/C=C/c1ccccc1 32005599 CBYAPCMTYUIARL-XBXARRHUSA-N 147.221 2.049 0 50 AEAA in-vitro CC[C@H](N)C1CCCCC1 34354944 UJAHMMDIDKVNLK-VIFPVBQESA-N 141.258 2.304 0 50 AEAA in-vitro O=C(O)c1c(F)cccc1C1CC1 165043966 JFJZKQITJIWUBY-UHFFFAOYSA-N 180.178 2.401 0 50 AEAA COc1cc(F)c(N)cc1Cl 214118582 ZENHAQNRGCKXFS-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA CN(C)[C@@H]1CC(=O)CC[C@@H]1C(C)(C)C 725361937 QLZVQWHWGZCANY-WDEREUQCSA-N 197.322 2.332 0 50 AEAA COc1cccc(SC)c1OC 394861 XOVPAEYIQNDFAV-UHFFFAOYSA-N 184.260 2.426 0 50 AEAA in-vitro O=C(O)CCCCOc1ccccc1 1732847 YYEBMOCMHWICRI-UHFFFAOYSA-N 194.230 2.320 0 50 AEAA in-vitro CCSC(=O)N(CC)CC 2030968 WARIWGPBHKPYON-UHFFFAOYSA-N 161.270 2.201 0 50 AEAA in-vitro CCCCNC(=O)Cc1cccs1 2183550 TWFLNURXSLZJGZ-UHFFFAOYSA-N 197.303 2.207 0 50 AEAA CC1(c2ccncc2)CC1 8701076 XKPARFIHWNWMRO-UHFFFAOYSA-N 133.194 2.133 0 50 AEAA CC(=O)Nc1ccc2cc[nH]c2c1 12364433 SDAJHYBATPUVBD-UHFFFAOYSA-N 174.203 2.126 0 50 AEAA C[C@@H]1CNc2ccccc21 19948058 BFQARNDIMKOOQQ-SSDOTTSWSA-N 133.194 2.216 0 50 AEAA in-vitro Nc1cc(C(F)(F)F)cc(F)c1N 113842843 XROMSPYRRCZQLO-UHFFFAOYSA-N 194.131 2.009 0 50 AEAA Cc1cc(C)cc([C@]2(F)CCNC2)c1 158188095 ADHGNNOHHQBYPO-LBPRGKRZSA-N 193.265 2.462 0 50 AEAA in-vitro CO[C@H]1CC(=O)CC[C@@H]1C(C)(C)C 725362454 SGQKUSHZZRQBDI-UWVGGRQHSA-N 184.279 2.417 0 50 AEAA FC1(F)CCC([C@@H]2CCN2)CC1 885348288 GRVXYUGPJVFWHE-QMMMGPOBSA-N 175.222 2.174 0 50 AEAA CC[C@H](N)[C@]1(O)CCCC[C@@H]1CC 958528468 UAGHDDIVMAXNCH-DCAQKATOSA-N 185.311 2.055 0 50 AEAA Oc1cccc2c(O)cccc12 388550 BOKGTLAJQHTOKE-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA O=c1ccsc2ccccc12 400317 DHSYDTXGFJPXKA-UHFFFAOYSA-N 162.213 2.262 0 50 AEAA Cc1cc2ccccc2n1C 1081266 BJMUOUXGBFNLSN-UHFFFAOYSA-N 145.205 2.487 0 50 AEAA in-vitro COc1cccc([C@H]2CCCNC2)c1 2512933 LXCUAFVVTHZALS-NSHDSACASA-N 191.274 2.162 0 50 AEAA in-vitro Cc1ccc(C2CCNCC2)cc1 2577354 UWILYNPREMNRTF-UHFFFAOYSA-N 175.275 2.462 0 50 AEAA in-vitro CCCc1ccc(C=O)cc1 2584250 MAUCRURSQMOFGV-UHFFFAOYSA-N 148.205 2.452 0 50 AEAA in-vitro N[C@@H](c1ccccc1)c1ccco1 4218171 PUJSAEOHZQWRLE-NSHDSACASA-N 173.215 2.328 0 50 AEAA in-vitro C/C(=C\C(=O)O)c1ccccc1C 5420241 UQMZDSZTHBWRGZ-VQHVLOKHSA-N 176.215 2.483 0 50 AEAA in-vitro CCn1nc(N)c2c(Cl)cccc21 19092162 QVSAXMOYEMOPII-UHFFFAOYSA-N 195.653 2.292 0 50 AEAA in-vitro CCOC(=O)C1(C)CCCC1 65336813 HRENVGTVIBNRKD-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA CCc1ccnc(-c2ncc[nH]2)c1 86032319 OUJMVVWGIGNJER-UHFFFAOYSA-N 173.219 2.034 0 50 AEAA O=C(O)C1C[C@@H]2CC(F)(F)C[C@H]2C1 95835549 IGXNQYGTWBASGP-RNFRBKRXSA-N 190.189 2.143 0 50 AEAA in-vitro CC1(C)CCC=C(c2nc[nH]n2)C1 725244955 BWKJJVKLYBCNQD-UHFFFAOYSA-N 177.251 2.398 0 50 AEAA C=CC(=O)Nc1cc(CC)ccc1O 2325883871 CGELLDBETRKOJC-UHFFFAOYSA-N 191.230 2.079 0 50 AEAA CCOC(=O)c1ccc(F)c(F)c1 162662 NKIWNSXGZXESSM-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA in-vitro CC(C)(O)Cc1ccccc1 1680788 RIWRBSMFKVOJMN-UHFFFAOYSA-N 150.221 2.000 0 50 AEAA endogenous,in-man CC1=C[C@@H](O)CC(C)(C)C1 2031694 LDRWAWZXDDBHTG-MRVPVSSYSA-N 140.226 2.114 0 50 AEAA in-vitro CC(=O)COc1c(C)cccc1C 2504578 XDJULAUHYAJQBU-UHFFFAOYSA-N 178.231 2.271 0 50 AEAA in-vitro CCOC(=O)Nc1ccccc1 12416739 LBKPGNUOUPTQKA-UHFFFAOYSA-N 165.192 2.255 0 50 AEAA Brc1cnc(C2CC2)cn1 42750149 XYUKBHLOJYSASH-UHFFFAOYSA-N 199.051 2.117 0 50 AEAA in-vitro CCCC[S@@](=O)c1ccc(O)cc1 59496457 ZMPPKOROMAJWLI-ZDUSSCGKSA-N 198.287 2.300 0 50 AEAA CNC[C@H]1[C@@H](C)CC(C)=C[C@H]1C 222235395 PWAQHLVFMIZZFN-OUAUKWLOSA-N 167.296 2.444 0 50 AEAA O=C1CC[C@H](c2ccccc2)O1 388446 AEUULUMEYIPECD-SECBINFHSA-N 162.188 2.065 0 50 AEAA in-vitro CC(C)NC(=O)Nc1ccc(F)cc1 398155 VECLQWPZOSSNHC-UHFFFAOYSA-N 196.225 2.356 0 50 AEAA Nc1ncc(-c2ccccc2)s1 440664 LSLUWQIENURREM-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro CCCCNC(=S)NCCCC 3875766 KFFQABQEJATQAT-UHFFFAOYSA-N 188.340 2.051 0 50 AEAA Fc1ccc([C@H]2CSCCN2)cc1 4253915 UKMRAVXQTUEGJX-SNVBAGLBSA-N 197.278 2.203 0 50 AEAA in-vitro O=C(O)c1ccc(C(F)(F)F)cc1 6661362 SWKPKONEIZGROQ-UHFFFAOYSA-N 190.120 2.404 0 50 AEAA in-vitro Nc1cc(Cl)ccc1-n1ccnc1 12357649 NXMIFEKRFFTKOE-UHFFFAOYSA-N 193.637 2.108 0 50 AEAA in-vitro Cc1cc(C)c2c(c1)[C@@H](O)CCO2 33494986 JCOKVBOJMBLIJT-JTQLQIEISA-N 178.231 2.119 0 50 AEAA C[C@@H](N)Cc1c[nH]c2ccccc12 404451 QSQQQURBVYWZKJ-MRVPVSSYSA-N 174.247 2.058 0 50 AEAA biogenic,in-man CC1CCC(N2CCC(O)CC2)CC1 3683461 HJAAXWVUVVDWIG-UHFFFAOYSA-N 197.322 2.022 0 50 AEAA Cc1cccc(NC(=S)N(C)C)c1 5782222 MMCJEAKINANSOL-UHFFFAOYSA-N 194.303 2.253 0 50 AEAA in-vitro Cc1ccccc1CC1(N)CC1 16745952 LXAZOYCJEVVBHV-UHFFFAOYSA-N 161.248 2.029 0 50 AEAA COC(=O)C12CCC(CC1)CC2 32162088 ZZQHNCFQLQSTAS-UHFFFAOYSA-N 168.236 2.130 0 50 AEAA Clc1nc(C2CC2)ns1 47218894 HBUPMSWOBPCNDW-UHFFFAOYSA-N 160.629 2.069 0 50 AEAA in-vitro Nc1ccc(F)cc1C(F)F 118623093 GMOKYLWICVYFLS-UHFFFAOYSA-N 161.126 2.346 0 50 AEAA Cc1nc2ccc(O)cc2s1 225587 ROFBPPIQUBJMRO-UHFFFAOYSA-N 165.217 2.310 0 50 AEAA in-vitro Oc1ccc(Br)cc1 404316 GZFGOTFRPZRKDS-UHFFFAOYSA-N 173.009 2.155 0 50 AEAA in-vitro CCCCCC[C@@H](C)O 1653215 SJWFXCIHNDVPSH-MRVPVSSYSA-N 130.231 2.338 0 50 AEAA endogenous,in-man CN[C@H](C)c1cccc(F)c1 8698418 PZBFMZHXSLJFMU-SSDOTTSWSA-N 153.200 2.106 0 50 AEAA in-vitro C(=C/c1ccccc1)\CNC1CC1 16450927 ZEHNETYCAGKVGU-QPJJXVBHSA-N 173.259 2.452 0 50 AEAA in-vitro Cc1cccc(-c2cccc[n+]2[O-])c1 71773180 XPXCBIHMSRPHCQ-UHFFFAOYSA-N 185.226 2.295 0 50 AEAA Cc1c[nH]nc1C(C)(C)C 79929817 ARNQGHOVSRHJPQ-UHFFFAOYSA-N 138.214 2.016 0 50 AEAA in-vitro CCCn1ccc(C(F)(F)F)n1 83137957 XPQAQRWNQZDDBZ-UHFFFAOYSA-N 178.157 2.312 0 50 AEAA in-vitro Cc1cc(CN2CCCC2)ccc1O 150163530 CCKMVVKXIWOUQD-UHFFFAOYSA-N 191.274 2.296 0 50 AEAA Cc1cnccc1[C@@H](O)c1ccccc1 160024554 YTDWWBUZQCLRNJ-ZDUSSCGKSA-N 199.253 2.472 0 50 AEAA [C-]#[N+]c1ccc(C)c(C(=O)OC)c1 202523076 WOTOSXCDIFGSRW-UHFFFAOYSA-N 175.187 2.332 0 50 AEAA Nc1cc(Cl)ccc1-c1cn[nH]c1 228984503 SBXNYKGKBGNSJB-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA CCCC(=O)c1cnccc1OCC 308448316 ALQVRGPGTUKPNQ-UHFFFAOYSA-N 193.246 2.463 0 50 AEAA CCCCN(CCCC)C(C)=O 1555283 MEXKFCWMWJZDMF-UHFFFAOYSA-N 171.284 2.435 0 50 AEAA Clc1n[nH]c2ccccc12 3852548 QPHAGNNWDZSKJH-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA CCO/C=C/C(C)C 5854005 KLKHJTPIDMZMBB-AATRIKPKSA-N 114.188 2.193 0 50 AEAA CCCn1c(C)nc2cc(N)ccc21 9280465 HVARBUKDORTRNQ-UHFFFAOYSA-N 189.262 2.337 0 50 AEAA in-vitro CC(C)[C@@H]1CC[C@@](C)(CO)C(=O)C1 43762260 IAZWVSCPVVCXPN-KOLCDFICSA-N 184.279 2.010 0 50 AEAA COc1ccnc(Cl)c1C 88189786 IYJHPMLTPDXMJT-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA O=C1C=C(O)[C@H]2[C@H]1[C@H]1CC[C@H]2C12CC2 104298144 OILDTODYHJQHNG-QPYBSBGSSA-N 190.242 2.063 0 50 AEAA CC(C)n1sc(Cl)cc1=O 148535356 PZDFSQVFKYPVDV-UHFFFAOYSA-N 177.656 2.144 0 50 AEAA COc1cc(F)c2c(O)nccc2c1 953039252 FDAPMKYVKOESIL-UHFFFAOYSA-N 193.177 2.088 0 50 AEAA Cc1ccc(C)c2c(=O)cc[nH]c12 83745 JLOYAQFVPXIJKV-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro O=C(O)CCc1ccc(Cl)cc1 129056 BBSLOKZINKEUCR-UHFFFAOYSA-N 184.622 2.357 0 50 AEAA in-vitro Cc1cc(C)c(C=O)c(C)c1 1651948 HIKRJHFHGKZKRI-UHFFFAOYSA-N 148.205 2.424 0 50 AEAA endogenous,in-man CC(=O)c1cc(F)c(F)c(F)c1F 2504684 JYKCLBMVRLLJCI-UHFFFAOYSA-N 192.111 2.446 0 50 AEAA in-vitro CN(C)c1ncc(-c2ccccc2)cn1 5719598 UGUXIUFCIBGNBH-UHFFFAOYSA-N 199.257 2.210 0 50 AEAA Cc1cnc(Cl)c(F)c1 8698182 XZJURWKNRAGMCG-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro NNC(c1ccccc1)c1ccccc1 19280517 FMCQFYCLUGGPPB-UHFFFAOYSA-N 198.269 2.239 0 50 AEAA in-vitro COc1cc2ncsc2cc1OC 39194319 HYXKRZZFKJHDRT-UHFFFAOYSA-N 195.243 2.314 0 50 AEAA in-vitro Oc1cccc(OC(F)(F)F)c1F 72190245 KMWGGTMNTDIDSL-UHFFFAOYSA-N 196.099 2.430 0 50 AEAA CC(=O)[C@H]1COc2ccc(C)cc2C1 675063839 PUNMCHWGNYZPNI-LLVKDONJSA-N 190.242 2.135 0 50 AEAA Cc1ccc(O)c(Br)c1 164920 MTIDYGLTAOZOGU-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA Nc1ccccc1-c1cccnc1 3880910 MTYHJHATMPCNLW-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro NCCCSCc1ccccc1F 29866065 DMYIFAMQXJFTJA-UHFFFAOYSA-N 199.294 2.408 0 50 AEAA in-vitro N[C@H]1CCCc2cc(F)ccc21 74942080 WEVSXXAELLQXOQ-JTQLQIEISA-N 165.211 2.162 0 50 AEAA in-vitro C[C@@H]1C[C@H](C(=O)O)[C@@H]2CCC[C@H]12 245228057 ALROYFVGHBWREY-BGZDPUMWSA-N 168.236 2.143 0 50 AEAA C[C@@H](CC(=O)O)c1ccccc1 388112 ZZEWMYILWXCRHZ-QMMMGPOBSA-N 164.204 2.265 0 50 AEAA endogenous,in-man CCOC(=O)c1ccccc1C 391964 SOUAXOGPALPTTC-UHFFFAOYSA-N 164.204 2.172 0 50 AEAA in-vitro Oc1ccccc1Cl 402767 ISPYQTSUDJAMAB-UHFFFAOYSA-N 128.558 2.046 0 50 AEAA in-vivo Cc1ccc(C)c(O)c1C 1592406 QQOMQLYQAXGHSU-UHFFFAOYSA-N 136.194 2.317 0 50 AEAA endogenous,in-man O=C(O)[C@@H]1C[C@@H]1c1cccc(F)c1 37380527 WRSJNCVKPWFCPM-RKDXNWHRSA-N 180.178 2.014 0 50 AEAA Cc1c(F)cccc1[C@@H](C)N 39952075 OBWHGEIVGSITLV-SSDOTTSWSA-N 153.200 2.154 0 50 AEAA N#CNc1nccc(-c2ccccc2)n1 66324820 YKWJEAXKOHSNFE-UHFFFAOYSA-N 196.213 2.037 0 50 AEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 72203973 JQXFBJIDTLTFNU-MRVPVSSYSA-N 185.267 2.263 0 50 AEAA in-vitro Cc1ccc2cnccc2c1C=O 211576971 UHVBOOSHMCXWMN-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA CCCc1ccc2c(c1)OCO2 1641645 MYEIDJPOUKASEC-UHFFFAOYSA-N 164.204 2.368 0 50 AEAA in-vitro CC[C@@H](C)C[C@H](O)CC 2164128 SECKOSOTZOBWEI-HTQZYQBOSA-N 130.231 2.194 0 50 AEAA in-vitro COc1c(C)cc([C@@H](C)N)cc1C 3705418 PZJOZFDBKPDRHV-SECBINFHSA-N 179.263 2.332 0 50 AEAA CC(C)[C@H](N)c1cccs1 4207301 VJVICAYVXMSTAM-QMMMGPOBSA-N 155.266 2.404 0 50 AEAA in-vitro CC(=O)Cc1cccc(C)c1 4283786 OWZZXUNOENOULT-UHFFFAOYSA-N 148.205 2.127 0 50 AEAA in-vitro C[C@H]1CCC(=O)C[C@@H]1C 4748109 ZDCYWXYPRPCJOY-BQBZGAKWSA-N 126.199 2.012 0 50 AEAA COc1cnc2[nH]ccc2c1Cl 14401165 VAHOYWJOMYELTR-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro Cc1cc2cccc(C(=O)O)c2[nH]1 20217015 GRBHTPSKYQXFSP-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA Oc1ccc(-c2cocn2)cc1 39233426 QMIPCYMONNSFTD-UHFFFAOYSA-N 161.160 2.047 0 50 AEAA O=C(C1[C@H]2CCC[C@H]12)N1CCCCC1 101369607 UXZOXRIRUGHYJA-UWVGGRQHSA-N 193.290 2.045 0 50 AEAA COC(=O)c1ccc2cc[nH]c2c1F 238407744 YNCFIMKFPZAIMY-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA NC[C@H]1CCC2(CCCCCC2)O1 306563287 VGPFWAHZSFZEFJ-SNVBAGLBSA-N 183.295 2.217 0 50 AEAA CCOc1ccc(NC(C)=O)cc1 602 CPJSUEIXXCENMM-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA biogenic,in-man NCc1ccccc1OC(F)(F)F 165237 FYXMMFFZMQMXCQ-UHFFFAOYSA-N 191.152 2.044 0 50 AEAA in-vitro O=C(O)c1cnc(Cl)cc1Cl 330874 ILMIEWNDXAKVNI-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CCCOc1ccccc1C=O 1695172 CDUPASLURGOXGD-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA CCCCC[C@H]1OC[C@H](C)O1 2039412 GWMSIWCZZKMUQM-IUCAKERBSA-N 158.241 2.328 0 50 AEAA endogenous,in-man N[C@@H]1CCCc2sccc21 3164431 VPBWFYNSOJYNJP-SSDOTTSWSA-N 153.250 2.084 0 50 AEAA in-vitro CC(C)(C)OC(=O)c1ccccc1O 14443446 QAZYGHLQQPTQAX-UHFFFAOYSA-N 194.230 2.348 0 50 AEAA in-vitro Cc1cnc(Br)s1 19046001 FJPZHYAYNAUKKA-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CC[C@@H](N)c1ccc(F)cc1F 19968930 OPQILGGBYNHAGG-SECBINFHSA-N 171.190 2.375 0 50 AEAA in-vitro C[S@@](=O)c1cccc(Cl)c1 34224345 FTZNJCGVVUVWFH-JTQLQIEISA-N 174.652 2.077 0 50 AEAA OC1(C2=CCCS2)CCCC1 43198887 ZCTNECOJDIUMBW-UHFFFAOYSA-N 170.277 2.312 0 50 AEAA Fc1ccc(-c2ncco2)cc1 58517925 VIWONCNRYPUJLL-UHFFFAOYSA-N 163.151 2.481 0 50 AEAA in-vitro O=C(c1cccc(F)c1)c1ncco1 85651112 VQNALHOKDDYTNY-UHFFFAOYSA-N 191.161 2.045 0 50 AEAA Fc1ccc(-c2ccccn2)cn1 118325975 MJBVVHYFIJOHDK-UHFFFAOYSA-N 174.178 2.283 0 50 AEAA Cc1cc2c(c(C(=O)O)c1)CCC2 238543747 LKTUYHVVVISWRR-UHFFFAOYSA-N 176.215 2.182 0 50 AEAA O=C(O)[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 257157377 RDARSNURXMFGDV-WLRJLXCNSA-N 180.247 2.143 0 50 AEAA FC1(F)[C@]23CCCC[C@]12CNCC3 1857780639 ZWQQGDGLAQRQEO-DTWKUNHWSA-N 187.233 2.175 0 50 AEAA CC(C)(C)NC(=O)c1ccc(F)cc1 23883 ZMYTVKMZSNODPU-UHFFFAOYSA-N 195.237 2.354 0 50 AEAA in-vitro CCOC(=O)[C@H](C)c1ccccc1 166828 UTUVIKZNQWNGIM-SECBINFHSA-N 178.231 2.353 0 50 AEAA in-vitro C[C@H](CN(C)C)C(=O)c1ccccc1 186022 IBKTXALXQACSRE-SNVBAGLBSA-N 191.274 2.067 0 50 AEAA in-vitro OC[C@@H]1CCCN1C1CCCCCC1 217713 XORALHSMSCFBTA-LBPRGKRZSA-N 197.322 2.166 0 50 AEAA COC(=O)c1cc2ccccc2o1 1578916 GIJIKNIHYNIDSJ-UHFFFAOYSA-N 176.171 2.219 0 50 AEAA in-vitro Cc1cc(C)c(CCN)c(C)c1 1604285 QUIIKTQSGAWIAC-UHFFFAOYSA-N 163.264 2.113 0 50 AEAA in-vitro C=Cc1ccccc1OC 1850962 SFBTTWXNCQVIEC-UHFFFAOYSA-N 134.178 2.338 0 50 AEAA endogenous,in-man NC1(c2ccc(F)cc2)CCC1 11885825 PAPAYUQUJVLXAF-UHFFFAOYSA-N 165.211 2.164 0 50 AEAA CC[C@@H]1CNc2ccccc2O1 19769945 FGGVUMQQASDBJD-MRVPVSSYSA-N 163.220 2.270 0 50 AEAA Nc1ccc(Cl)c(F)c1F 34781175 KLAJZEMLYSDWNR-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro Cc1cccc(C2OCCO2)c1 39120306 SESMJKSTQYICNI-UHFFFAOYSA-N 164.204 2.040 0 50 AEAA C=C(C)/C=C/C[C@@H](C)C(=O)OC 43762335 ILFQXLLTFRXGAV-VUHVRTRXSA-N 168.236 2.318 0 50 AEAA Cc1ccc[n+]([O-])c1-c1ccccc1 71773170 BTKABYWJRIXICQ-UHFFFAOYSA-N 185.226 2.295 0 50 AEAA O=C1CC=C2CC[C@H]2CC1 101044078 HLCCGJYXWKJIOY-QMMMGPOBSA-N 136.194 2.076 0 50 AEAA O=C(O)c1cc(F)c(F)c2ccoc12 261507597 KCMHRKBZNKAAAY-UHFFFAOYSA-N 198.124 2.409 0 50 AEAA NCCSc1c[nH]c2ccccc12 2455183 RZCPVVSHZUUUCW-UHFFFAOYSA-N 192.287 2.219 0 50 AEAA CC1(C)O[C@H](c2ccccc2)CC1=O 2464498 BPOHJJWGUCBNFI-JTQLQIEISA-N 190.242 2.496 0 50 AEAA in-vitro CC[C@H](C)NC(=O)C1CCCC1 6120848 RIVWRDQBJKCUIK-QMMMGPOBSA-N 169.268 2.091 0 50 AEAA CCNC(=O)c1ccc(C)cc1Cl 72127987 PDMXIUKOGQMRHS-UHFFFAOYSA-N 197.665 2.398 0 50 AEAA CCN(CC)[C@@H]1CC(=O)CC[C@@H]1C 725362959 XIFCXABPBMCDHE-GXSJLCMTSA-N 183.295 2.086 0 50 AEAA Nc1ccc(C(F)(F)F)nc1Cl 154429 QAZZMFLLNSJCLW-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro O=C(Nc1ccncc1)c1ccccc1 162435 PNWVOLKZHJEWQU-UHFFFAOYSA-N 198.225 2.334 0 50 AEAA in-vitro COC[C@H](C)NCc1ccccc1C 293153 IBQJRTAAPFIEHG-NSHDSACASA-N 193.290 2.120 0 50 AEAA in-vitro O=Cc1ccnc2c(F)cccc12 1526891 XYBPBFLPLZOLGA-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA CCCC(OCC)OCC 2390956 UVHXZFGCCJLFMX-UHFFFAOYSA-N 146.230 2.186 0 50 AEAA Cc1cccc(/C=C/C(=O)O)c1C 2504957 KFSAGQATXXCOAX-VOTSOKGWSA-N 176.215 2.401 0 50 AEAA in-vitro Nc1ccccc1-c1ccc(CO)o1 4245238 YTUBVXFGGNKEJS-UHFFFAOYSA-N 189.214 2.021 0 50 AEAA in-vitro CCCC[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C 4611544 PPZFTLDTFSBLGL-TUAOUCFPSA-N 199.338 2.268 0 50 AEAA CC(C)CCNC(=O)C1CCCC1 5907434 ZEBDXQBWSNPHBA-UHFFFAOYSA-N 183.295 2.339 0 50 AEAA O=C(O)Cc1cc(F)ccc1Cl 12359292 VFUKAVLGRHSSPG-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro CCCC[C@H](N)c1cccnc1 19091680 FPBYBHDBWKITIQ-JTQLQIEISA-N 164.252 2.272 0 50 AEAA in-vitro Fc1cc(C(F)(F)F)ccn1 19616126 DFNQBXZKPUBEIX-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro COc1cc(C(F)(F)F)ccn1 19616188 BYGXVIBRFSQTPY-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA in-vitro COc1cc2nc(N)oc2cc1Cl 97757451 KLKYXAXLLPQYNE-UHFFFAOYSA-N 198.609 2.072 0 50 AEAA COc1cc(F)ccc1C(C)=O 160338 YOXBPWVWNQROBJ-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro Cc1cccc(C(=O)O)c1C 160547 RIZUCYSQUWMQLX-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA in-vitro COc1ccc(CCC(=O)O)cc1C 402356 ZATPJYSLVGVGGY-UHFFFAOYSA-N 194.230 2.021 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 967520 DSSYKIVIOFKYAU-XCBNKYQSSA-N 152.237 2.402 0 50 AEAA biogenic,fda COC(=O)N1C(C)=CC=CC=C1C 1711479 YIXSRSCXQBIZDD-UHFFFAOYSA-N 179.219 2.432 0 50 AEAA CNc1ccc(C)cc1 2034345 QCIFLGSATTWUQJ-UHFFFAOYSA-N 121.183 2.037 0 50 AEAA in-vitro O=Cc1cccn1-c1cccc(F)c1 2582735 MGWQOOSAUWCOOU-UHFFFAOYSA-N 189.189 2.429 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@@H](CO)[C@H]1C2 5455624 LDWAIHWGMRVEFR-DJLDLDEBSA-N 154.253 2.051 0 50 AEAA c1ccc(NCc2ccco2)nc1 6059359 YKUSVJBNBLEXPD-UHFFFAOYSA-N 174.203 2.287 0 50 AEAA in-vitro COC(=O)/C=C/C=C/c1ccccc1 14652101 OXWQBUHCJNXFLV-NXZHAISVSA-N 188.226 2.429 0 50 AEAA CC1(C)CNc2ccccc21 36447886 SRCCLYMWDRNUAF-UHFFFAOYSA-N 147.221 2.390 0 50 AEAA Nc1cccc2cncc(Cl)c12 39119706 MVFNHWOPSMJBQF-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC1=CC[C@@H]2[C@H]1CCC21OCCO1 71786899 KCYNJPDJHPPCAZ-VHSXEESVSA-N 180.247 2.106 0 50 AEAA Brc1ccn2nccc2c1 84312710 WQOAKXFBWOXJNG-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro N#Cc1cc(C(F)(F)F)ccc1C=O 141124774 PWEJELZGJXQNKW-UHFFFAOYSA-N 199.131 2.390 0 50 AEAA CCc1cc(F)ccc1OC(=O)O 263624017 MQIREGJTHDRQNX-UHFFFAOYSA-N 184.166 2.445 0 50 AEAA FC1(F)C[C@H]1Cn1ccnc1C1CC1 707790276 LODGNHPXEOLPNX-QMMMGPOBSA-N 198.216 2.416 0 50 AEAA CC(C)(C)[C@@H](O)[C@H](O)c1ccccc1 399235 YVVOSOBPFGKLIE-MNOVXSKESA-N 194.274 2.127 0 50 AEAA CCCN(CCO)C[C@H]1CC=CCC1 3684095 ATFKDGVKKZUFCY-LBPRGKRZSA-N 197.322 2.047 0 50 AEAA Cc1n[nH]c(N)c1-c1cccs1 8701430 LTNSHOVGLDMJRU-UHFFFAOYSA-N 179.248 2.029 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@H]1C[C@@H]21 18729844 OEHUSLVNUHYNLQ-VXNVDRBHSA-N 145.205 2.216 0 50 AEAA O=C1CCCc2c1ccc(F)c2F 104509519 UXDWDQPKIDXBGD-UHFFFAOYSA-N 182.169 2.484 0 50 AEAA CCOC(=O)C(C)=C1CCC1 166944566 NZSJHKLWLGZBAS-UHFFFAOYSA-N 154.209 2.050 0 50 AEAA CC1=C(c2ccco2)CNCC1 170619269 IFOJHFGHSRFDPD-UHFFFAOYSA-N 163.220 2.046 0 50 AEAA in-vitro C[C@H]1CCCCN1C[C@H]1CCCCN1 245204221 BUWXMIBPXBQJRP-NWDGAFQWSA-N 196.338 2.003 0 50 AEAA in-vitro N[C@H]1CC[C@H](NCC2CCCC2)CC1 255190556 XZBFHNBIRJYSKV-HAQNSBGRSA-N 196.338 2.036 0 50 AEAA CC[C@H]1CCC[C@H](F)C1=O 536956575 ZSDFYZLNCSPVJI-BQBZGAKWSA-N 144.189 2.104 0 50 AEAA O[C@H](c1ccccc1)c1cccnc1 344377 NRMUKAFNUZGGDX-GFCCVEGCSA-N 185.226 2.163 0 50 AEAA in-vitro COc1nc2ccccc2s1 394029 OJKLTHIQRARJCE-UHFFFAOYSA-N 165.217 2.305 0 50 AEAA in-vitro CC(C)NCc1ccccc1 1690128 LYBKPDDZTNUNNM-UHFFFAOYSA-N 149.237 2.185 0 50 AEAA Cc1cc(Cl)ccc1CN 4242628 WTSJOJUKDNGALK-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro CC1CCC(N(C)CCN(C)C)CC1 19636129 ZCLMRFRSMMXNNJ-UHFFFAOYSA-N 198.354 2.059 0 50 AEAA NCCCSCc1ccc(F)cc1 29866005 NOKSFMXCGLVJMM-UHFFFAOYSA-N 199.294 2.408 0 50 AEAA in-vitro CCCCNCCNC1CCCCC1 39712880 FUDYXVRDAACWHW-UHFFFAOYSA-N 198.354 2.298 0 50 AEAA O[C@H](c1cccs1)C(F)(F)F 40247498 HFMKQZZXASNEDP-RXMQYKEDSA-N 182.166 2.344 0 50 AEAA Fc1cnc2nc(S)sc2c1 65337177 PCACCCUIOYFAHP-UHFFFAOYSA-N 186.236 2.119 0 50 AEAA in-vitro Brc1ccc2ccnn2c1 66351364 MJGAKVFFADUFMG-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro O=C(O)c1cc2c(F)cccc2o1 82396815 CNBURFDHUAACPH-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA C[C@@H](N)c1cc2ccccc2cn1 142784145 YJPCQCPOMLCUBJ-MRVPVSSYSA-N 172.231 2.255 0 50 AEAA CCOc1cc(C=O)ccc1S 215180447 GAGBRFLKCCIRNY-UHFFFAOYSA-N 182.244 2.187 0 50 AEAA Cc1ccc2c(c1)C[C@@H](C(=O)O)S2 257903564 ATODMKHRPLWSGL-VIFPVBQESA-N 194.255 2.096 0 50 AEAA c1cnc2c(c1)CCCCC2 1081101 CULUYAUTCSKQNM-UHFFFAOYSA-N 147.221 2.351 0 50 AEAA Cc1cccc(N(C)C)c1 1577033 CWOMTHDOJCARBY-UHFFFAOYSA-N 135.210 2.061 0 50 AEAA in-vitro O=C(c1ccccc1)C1CC1 1712445 PJRHFTYXYCVOSJ-UHFFFAOYSA-N 146.189 2.279 0 50 AEAA in-vitro CCCNC(=O)Oc1cccc(C)c1 1732629 SGUARVAWHMLPSY-UHFFFAOYSA-N 193.246 2.493 0 50 AEAA NC1(Cc2ccc(Cl)cc2)CC1 12429188 NJUZFTLDBLQHCG-UHFFFAOYSA-N 181.666 2.374 0 50 AEAA in-vitro CC(C)=C1CC[C@@H](C)[C@@H]1C(=O)O 39205888 SKBWDVLEVXFVRI-APPZFPTMSA-N 168.236 2.454 0 50 AEAA Clc1ccc2ccncc2n1 66354260 CGLYWDKTFBMSHI-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro CNC1CCC(C(F)F)CC1 144233732 GZMPSWZHKYUUQS-UHFFFAOYSA-N 163.211 2.030 0 50 AEAA Cc1n[nH]cc1-c1cccnc1Cl 725271641 JHLNIXMDPCNTDN-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA Nc1c(F)cc(Cl)cc1F 1433104 AKDPHEYBBWDWCM-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro COc1ccc(C)cc1 1693359 CHLICZRVGGXEOD-UHFFFAOYSA-N 122.167 2.004 0 50 AEAA endogenous,in-man COC(=O)c1cc(C)ccc1C 1708432 YILVOENZHZWHHK-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA in-vitro CCCOc1ccc(OC)cc1 5836563 RBRSROXEBKPPQB-UHFFFAOYSA-N 166.220 2.484 0 50 AEAA CC1(NC(=O)OC(C)(C)C)CC1 39094315 PJNBAQDPGDFJRG-UHFFFAOYSA-N 171.240 2.064 0 50 AEAA COC(=N)CCCCCC(=N)OC 100029038 LRPQMNYCTSPGCX-UHFFFAOYSA-N 186.255 2.184 0 50 AEAA in-vitro C[C@H]1CN(C(C)(C)C)CC[C@H]1N(C)C 101810080 JSNCSHJZVZNBDE-WDEREUQCSA-N 198.354 2.057 0 50 AEAA CC1(N)CCN(C2CCCCC2)CC1 104456427 WCAJJBYVMDMDSJ-UHFFFAOYSA-N 196.338 2.132 0 50 AEAA COC(=O)c1cc(C)c(Cl)c(N)c1 132147392 FDZWSBXZDDWBMX-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA C[C@H]1CC([C@@H](F)C(=O)O)C[C@H](C)C1 224639269 INDOWNYHOSMNLF-ZXFLCMHBSA-N 188.242 2.481 0 50 AEAA CN(CC(C)(C)C)c1ccc(F)nn1 865499330 IXKNXQOVJMZZPT-UHFFFAOYSA-N 197.257 2.098 0 50 AEAA CCN1C(=O)[C@@H](C)[C@@H]1c1ccccc1 400124 RMAYOADKUMCTKV-GXSJLCMTSA-N 189.258 2.226 0 50 AEAA Cc1cccc(O)c1Br 1662481 HUGNLEZLTOVJLD-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA c1ccc(-c2ccncc2)nc1 1846500 RMHQDKYZXJVCME-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro CC(C)(Cl)Cl 2037955 ZEOVXNVKXIPWMS-UHFFFAOYSA-N 112.987 2.200 0 50 AEAA Cc1ccc([C@@H](C)N)cc1 2516980 UZDDXUMOXKDXNE-MRVPVSSYSA-N 135.210 2.015 0 50 AEAA in-vitro COc1ccc(Cl)c(C=O)c1F 2527869 OADUJQWBRPRPQX-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA in-vitro CN(C)CCOc1cccc(Cl)c1 4905498 SZFPCKKLETZFDQ-UHFFFAOYSA-N 199.681 2.280 0 50 AEAA Brc1c[nH]c2ncccc12 5763894 VJDGIJDCXIEXPF-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CCO[C@H](C)OCC(C)C 5861107 YEKSEJHZJGHKBN-QMMMGPOBSA-N 146.230 2.042 0 50 AEAA Brc1ccc2cn[nH]c2c1 8764137 WMKDUJVLNZANRN-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vivo c1cc2n(c1)CCNC21CCCCC1 32500424 OZCKMMNQSXHJHE-UHFFFAOYSA-N 190.290 2.251 0 50 AEAA in-vitro COc1cc(O)ccc1C(F)(F)F 34768520 VWNDFOHZRDLUQY-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro C1CCCN(C[C@@H]2CCCCN2)CC1 38935631 XKPCHBSSELSCOG-LBPRGKRZSA-N 196.338 2.005 0 50 AEAA Cc1c(C#N)ccnc1Br 118128573 UHJBPOXXHHFFCK-UHFFFAOYSA-N 197.035 2.024 0 50 AEAA Clc1cnn2c(Cl)ccnc12 213319258 WKFACUQHIAIREB-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA c1c2c(cc3c1CCNC3)CCCC2 238005937 VPBJJTJJINLDOF-UHFFFAOYSA-N 187.286 2.211 0 50 AEAA Oc1cccc2nc(F)sc12 238726871 PNTVXHZQBKGSGQ-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA O[C@H]1CCC=CCCC=CCC[C@@H]1O 263593499 BHYILZSOXKSYCF-RYUDHWBXSA-N 196.290 2.175 0 50 AEAA C=CC(=O)N[C@@H]1CCCC2(CC2)C1 575512879 UTHSVWYETFRDPF-SECBINFHSA-N 179.263 2.011 0 50 AEAA NNc1nc2ccc(Cl)cc2s1 165076 JBAIRAQEQLLZMN-UHFFFAOYSA-N 199.666 2.235 0 50 AEAA in-vitro COc1nc2ccccc2cc1C=O 366931 HMZDGMVJEGFPHU-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA in-vitro CC(=O)O[C@@H](C)c1ccccc1 409284 QUMXDOLUJCHOAY-QMMMGPOBSA-N 164.204 2.311 0 50 AEAA endogenous,in-man CC(C)CCOC(=O)c1ccco1 1845973 FPBZWZKAUPNMMV-UHFFFAOYSA-N 182.219 2.483 0 50 AEAA in-man CNCc1ccccc1OCC(C)C 19094159 PUPKXKGFKLNZMW-UHFFFAOYSA-N 193.290 2.441 0 50 AEAA Cc1ccc(C=O)c(Cl)c1 20357644 OSPMNRDGMUPWNO-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro CC1=C(C)C[C@@]2(C)C(=O)N(C)[C@@]2(C)C1 45027702 QIEVKSREOPTASJ-RYUDHWBXSA-N 193.290 2.354 0 50 AEAA COc1ccc(O)cc1OCC(C)C 149404615 PVFYGOVGDKORAB-UHFFFAOYSA-N 196.246 2.436 0 50 AEAA C1=CCC2(CCCCC2)NC1 238099875 XPVVRJGWFFXXAQ-UHFFFAOYSA-N 151.253 2.239 0 50 AEAA Oc1ccccc1C(F)(F)F 164884 ZOQOPXVJANRGJZ-UHFFFAOYSA-N 162.110 2.411 0 50 AEAA in-vitro C[C@@](O)(c1ccccc1)C1CC1 2036576 ODESSVLMCLJHHD-LLVKDONJSA-N 162.232 2.304 0 50 AEAA Cc1nscc1Br 39325977 IXHNFDZCYLIMQS-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro COC(=O)c1cc2cnccc2s1 95643207 HAAMRBSFJYFWFW-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA in-vitro CC(C)[C@@H]1NC(=O)C12CCCCCC2 307526326 HYVJZPUXUJNRRE-JTQLQIEISA-N 195.306 2.481 0 50 AEAA CCC[C@H]1CCC(=O)C[C@H]1N(C)C 725359484 FVLWLHWBEQGQBX-GXSJLCMTSA-N 183.295 2.086 0 50 AEAA C[C@@H](CCO)c1ccccc1 3861361 SQGBBDFDRHDJCJ-VIFPVBQESA-N 150.221 2.173 0 50 AEAA in-vitro O=S=Nc1ccccc1Cl 4429063 SNJYAKTWBPXJGR-UHFFFAOYSA-N 173.624 2.368 0 50 AEAA CCOc1ccccc1CNC1CC1 8325585 ZGTPYLLUHPDSBS-UHFFFAOYSA-N 191.274 2.337 0 50 AEAA in-vitro Clc1nccc(-c2ccco2)n1 12370895 BLFCXYJTVFTNRX-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@@H]1c1cccc(F)c1 37380521 WRSJNCVKPWFCPM-BDAKNGLRSA-N 180.178 2.014 0 50 AEAA in-vitro OCc1cc2cc(Cl)ccc2[nH]1 37632807 YXWBLLVBNCUCTI-UHFFFAOYSA-N 181.622 2.314 0 50 AEAA biogenic,in-vitro O=C1OCC23CC=CCC12CC=CC3 45027891 UJGVAMUDFPNAFG-UHFFFAOYSA-N 190.242 2.216 0 50 AEAA O=Cc1ccc2ncnc(Cl)c2c1 90669297 KBMGNXIWTMFCBO-UHFFFAOYSA-N 192.605 2.096 0 50 AEAA Cc1cccc(N=S=O)c1C 96032112 VWTOIHVDDAIBOR-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA NC[C@H]1CCCc2ccccc2C1 144831181 YAJFCOBDKHSZJI-JTQLQIEISA-N 175.275 2.140 0 50 AEAA Cc1cc(CO)c(F)cc1Cl 307415066 XFQSPOOYNGCJLJ-UHFFFAOYSA-N 174.602 2.280 0 50 AEAA CSc1ccc(C)o1 1850677 RESBOJMQOGJOMW-UHFFFAOYSA-N 128.196 2.310 0 50 AEAA endogenous,in-man CNC(=O)C(C)(C(C)C)C(C)C 2020134 RWAXQWRDVUOOGG-UHFFFAOYSA-N 171.284 2.051 0 50 AEAA endogenous,in-man C1=CC2(CCNCC2)c2ccccc21 2382874 QXNXVWNYCKUANQ-UHFFFAOYSA-N 185.270 2.335 0 50 AEAA in-vitro O=C(O)c1ccc(-c2ccccc2)nc1 2506130 DLFLQXUYRFIFOK-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro Cc1ccc(C[C@@H]2CCNC2)cc1 2513099 PLXKQUZKRRYQGR-LBPRGKRZSA-N 175.275 2.147 0 50 AEAA in-vitro COc1ccc(CCNC(C)C)cc1 2555554 RUFDGSSUOBSVBG-UHFFFAOYSA-N 193.290 2.236 0 50 AEAA in-vitro CCN(CC)C(=O)C1CCCC1 6046193 JSHGGTIMDWCFCS-UHFFFAOYSA-N 169.268 2.045 0 50 AEAA CN(C)Cc1cccc(Cl)c1 14218124 NMCHMNHSIHVTDC-UHFFFAOYSA-N 169.655 2.402 0 50 AEAA Nc1cncc(-c2ccccc2)c1 14982138 BAXUDPKGRMMFBV-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro COC(=O)c1cc(F)cc(Cl)c1 44200063 DOZOMYSFEVYLAU-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA COC(=O)c1c(C)cc(C)nc1Cl 68675287 JIWYJFSOPRWMOF-UHFFFAOYSA-N 199.637 2.138 0 50 AEAA in-vitro Nc1ncc(Cl)cc1C(F)(F)F 71186818 WPGLCXZKCAARBY-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro Cc1c(F)cc(Cl)cc1C(=O)O 79387452 LKKZEYJSTIPZNM-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA C1=C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 100018909 HECLRDQVFMWTQS-AATLWQCWSA-N 132.206 2.385 0 50 AEAA in-vitro O=C1C[C@@H]2C[C@@H]3C[C@H]1[C@H](C3)C2 144998067 BYLLPDFBHUIPKF-KDXUFGMBSA-N 150.221 2.012 0 50 AEAA COC(=O)CSCc1ccccc1 396238 QQDHRVYAGDFBOI-UHFFFAOYSA-N 196.271 2.093 0 50 AEAA O=Cc1ccc(N2CCCC2)c(F)c1 797102 DAPLSJXIJFYSAC-UHFFFAOYSA-N 193.221 2.238 0 50 AEAA in-vitro Oc1ccc(Br)c(F)c1 2510139 MRQYTJXVULSNIS-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro O=C(Nc1ccccc1)c1ccccn1 2566500 GVBHRBMWXDCRHZ-UHFFFAOYSA-N 198.225 2.334 0 50 AEAA in-vitro CC(=O)c1cccc2ccncc12 35269668 FUYYTGDVYCCNEE-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro CN[C@H](C)C(=O)c1ccc(Cl)cc1 41609252 UEJBEYOXRNGPEI-SSDOTTSWSA-N 197.665 2.131 0 50 AEAA in-vitro C1CC2C3CCC2C13 66377869 NVNHBPOLPPDKRC-UHFFFAOYSA-N 108.184 2.052 0 50 AEAA CC1(C)CCC[C@@H]1[C@@H]1CCNC1 86869618 HLACWAFJKNNXJV-NXEZZACHSA-N 167.296 2.422 0 50 AEAA CCCn1nccc1Br 95094198 FAOFDIAXRYBWAF-UHFFFAOYSA-N 189.056 2.056 0 50 AEAA in-vitro CC(=O)N[C@H]1C[C@H](c2ccccc2)C1 306229755 IXBCHKOSDSCTGZ-HAQNSBGRSA-N 189.258 2.069 0 50 AEAA Cc1cc(C(=O)O)c2ccccc2n1 62063 UIDHNPTVQFNWOJ-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA biogenic,in-vitro O=C1CCC[C@H]1C(=O)c1ccccc1 401352 NUVLMANGYIEORM-SNVBAGLBSA-N 188.226 2.239 0 50 AEAA Clc1ccc(C[C@H]2CCNC2)cc1 2529105 PIZZPCUWFMLUSS-SNVBAGLBSA-N 195.693 2.492 0 50 AEAA CCCC(=O)Oc1ccc(C=O)cc1 2566293 DAFTVVBQFUITOL-UHFFFAOYSA-N 192.214 2.205 0 50 AEAA C[C@@H]1CN(C(C)(C)C)CC[C@H]1N(C)C 5729933 JSNCSHJZVZNBDE-GHMZBOCLSA-N 198.354 2.057 0 50 AEAA CC(C)C(=O)Nc1cccnc1Cl 5906115 FDSJTVAAHWPVSG-UHFFFAOYSA-N 198.653 2.330 0 50 AEAA in-vitro Cc1cncc(C(F)(F)F)c1 34361384 QWBZMCXMVOZHMO-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA O=C1Nc2ccc(Cl)cc2C12CC2 85395689 MCUYBTFRJAXODU-UHFFFAOYSA-N 193.633 2.324 0 50 AEAA NCC(F)(F)c1ccc(F)cc1F 131746381 BIFCSELPDZIHTN-UHFFFAOYSA-N 193.143 2.015 0 50 AEAA in-vitro C[C@H](N)c1cc(C(C)(C)C)ccn1 238415673 VEPUMDDXHDMPBN-QMMMGPOBSA-N 178.279 2.399 0 50 AEAA CC(=O)NCc1cc(C)c(C)cc1C 393811 AOAZLRKQVKXBAX-UHFFFAOYSA-N 191.274 2.248 0 50 AEAA in-vitro CC(=O)c1cc(C)c(O)c(C)c1 1555297 MUWPKXVVEOGKNO-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 1850046 GGAXPLCKKANQED-BDAKNGLRSA-N 170.252 2.374 0 50 AEAA endogenous,in-man CCCC[n+]1ccc(C)cc1 2384192 NNLHWTTWXYBJBQ-UHFFFAOYSA-N 150.245 2.083 0 50 AEAA in-vitro NCCc1cc(Cl)ccc1Cl 2598944 KSKAHYBZLQUACF-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro C[C@H]1CN([C@H]2CC[C@@H](C)C2)C[C@@H](C)O1 4021492 MGPMLZMMCLMBFL-WYUUTHIRSA-N 197.322 2.284 0 50 AEAA CNc1ccc(N=O)cc1 4558915 ZPHCTSKOFFWBHL-UHFFFAOYSA-N 136.154 2.126 0 50 AEAA in-vitro C[C@@H]1CN(C(C)(C)C)CC[C@@H]1N(C)C 4947571 JSNCSHJZVZNBDE-MNOVXSKESA-N 198.354 2.057 0 50 AEAA CCOc1c(F)cccc1F 16159347 FWGGXGUIXTZGJT-UHFFFAOYSA-N 158.147 2.364 0 50 AEAA C[C@@H](c1cccc(C=O)c1)N(C)C 19090344 VVBTYDOIRBJCJZ-VIFPVBQESA-N 177.247 2.122 0 50 AEAA in-vitro FC(F)(F)C1([C@H]2CCCCN2)CC1 1857784782 IAIDDSZIKAYRPY-SSDOTTSWSA-N 193.212 2.471 0 50 AEAA Cc1c2ccsc2cc[n+]1C 270663 JUFUDNXVFLLBIM-UHFFFAOYSA-N 164.253 2.034 0 50 AEAA CCC(=O)Nc1ccccc1 399967 ZTHRQJQJODGZHV-UHFFFAOYSA-N 149.193 2.035 0 50 AEAA in-vitro COc1ccc2nccc(C=O)c2c1 1526877 PDGKZDPIWAKVLH-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA in-vitro O=C(O)c1cccc(C2CC2)c1 1721742 RQRAQQYDNSRVRK-UHFFFAOYSA-N 162.188 2.262 0 50 AEAA in-vitro C=COc1ccccc1 1845718 NHOGGUYTANYCGQ-UHFFFAOYSA-N 120.151 2.209 0 50 AEAA in-vitro O=Cc1ccc(-c2ccco2)nc1 2527538 RHHAYCIYWCFECO-UHFFFAOYSA-N 173.171 2.154 0 50 AEAA in-vitro CC(=O)c1c(F)ccc(C)c1F 2574954 BLSXKYBXBXVYJZ-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA CC(C)C[C@H](O)C(C)C 4786898 SNKTZHPOKPYBPT-QMMMGPOBSA-N 130.231 2.049 0 50 AEAA in-vitro CC[C@H](N)C[C@H](C)CC 5922229 HGEQWMSHDSUEJA-SFYZADRCSA-N 129.247 2.160 0 50 AEAA O=C(O)[C@@]1(c2ccccc2)CC1(F)F 34116116 QXRNDRDZDULUAG-VIFPVBQESA-N 198.168 2.048 0 50 AEAA in-vitro Oc1cccc(C(F)(F)F)c1 164582 UGEJOEBBMPOJMT-UHFFFAOYSA-N 162.110 2.411 0 50 AEAA CC(=O)OC[C@@H]1C[C@@H]1c1ccccc1 295700 NJRPHCOIPZNJRF-NWDGAFQWSA-N 190.242 2.353 0 50 AEAA Cc1oc(C2CC2)cc1C(=O)O 873735 VAMPCJBRSOYETO-UHFFFAOYSA-N 166.176 2.164 0 50 AEAA CCOC(=O)C1CCCCC1 1680828 JJOYCHKVKWDMEA-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA endogenous,in-man Cc1nc(C)c2ccccc2n1 1681139 VDYFFXPVIBDLOT-UHFFFAOYSA-N 158.204 2.247 0 50 AEAA CC1(C)C[C@H](N)c2ccccc2O1 11770432 YSTIIIRGSQEQNH-VIFPVBQESA-N 177.247 2.248 0 50 AEAA in-vitro NCc1c(F)cc(Cl)cc1F 12359216 YBILGZZEXORCAH-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA Cc1c(Cl)nnc(Cl)c1C 37594128 RUVVGCRPPJVNMC-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro C[C@@H](N)c1cc(F)cc(Cl)c1 39952108 BVVJDCFVSXSRBB-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro Cc1ccc(Br)c(O)c1 1583783 WWGPJMNOBVKDQO-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA in-vitro CCCCC 1698513 OFBQJSOFQDEBGM-UHFFFAOYSA-N 72.151 2.197 0 50 AEAA endogenous,in-man CC(C)[C@H](O)C(C)(C)C 2165993 AXINNNJHLJWMTC-ZETCQYMHSA-N 130.231 2.049 0 50 AEAA in-vitro COc1cc(C=O)ccc1C(F)F 4237592 WQDPHCNMMYKWMQ-UHFFFAOYSA-N 186.157 2.445 0 50 AEAA O=NN1C[C@]23C=CCC[C@@]2(CCC3)C1 101093323 MTVBCVNJBJKAHK-GHMZBOCLSA-N 192.262 2.490 0 50 AEAA CCn1c(C)cc(=N)c2ccccc21 334159348 YLAUWMPZZLLVDV-UHFFFAOYSA-N 186.258 2.449 0 50 AEAA Fc1cc(F)c(F)cc1F 404464 SDXUIOOHCIQXRP-UHFFFAOYSA-N 150.074 2.243 0 50 AEAA in-vitro Cc1cnc(C)c(C)c1 2031394 GFYHSKONPJXCDE-UHFFFAOYSA-N 121.183 2.007 0 50 AEAA in-vitro Cc1ccccc1[C@@H](C)O 2508057 SDCBYRLJYGORNK-MRVPVSSYSA-N 136.194 2.048 0 50 AEAA in-vitro COc1cccc2c1CCCC2=O 3882997 BRCPWISABURVIH-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA biogenic,in-vitro CCC[C@@](C)(CC)C(=O)O 5840020 WUWPVNVBYOKSSZ-MRVPVSSYSA-N 144.214 2.287 0 50 AEAA in-vitro Cc1ccc(NC(=S)N(C)C)cc1 6487050 NVFPKSLOJQQWMO-UHFFFAOYSA-N 194.303 2.253 0 50 AEAA CNCc1ccc(-c2ccco2)cn1 14989024 DOKOUBYFAJTDEI-UHFFFAOYSA-N 188.230 2.061 0 50 AEAA in-vitro Nc1cccc(C2CC2)c1 16947208 LKJYNYKTZLTHJN-UHFFFAOYSA-N 133.194 2.146 0 50 AEAA in-vitro Cc1cnc(CNCC(C)C)s1 22862374 DPNJIHNGQZTHQW-UHFFFAOYSA-N 184.308 2.197 0 50 AEAA CN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 105293046 QOMPVDMDFNUBOI-WCABBAIRSA-N 167.296 2.421 0 50 AEAA O=C(Nc1cccs1)C(F)(F)F 145629090 SDDGAJIHZAPJMZ-UHFFFAOYSA-N 195.165 2.249 0 50 AEAA COCOc1cccc(Cl)c1F 147195666 YGDPHWLRLDUMMH-UHFFFAOYSA-N 190.601 2.462 0 50 AEAA CC[C@H]1CCC(=O)C[C@H]1N1CCCC1 725359990 HWDDQQZPHJLZKY-CMPLNLGQSA-N 195.306 2.230 0 50 AEAA FC(F)c1n[nH]cc1Cl 1857779339 HATISBHUEZDBQA-UHFFFAOYSA-N 152.531 2.001 0 50 AEAA Cc1ccccc1[C@@H](C)n1ccnn1 1875282190 QOTOPHPHDDRWNS-SNVBAGLBSA-N 187.246 2.196 0 50 AEAA CCOc1ccccc1F 393901 SQSJADMOVKSAQY-UHFFFAOYSA-N 140.157 2.224 0 50 AEAA in-vitro CC(C)c1ccc(O)cc1N 399998 FOKAXXOSJFRRBQ-UHFFFAOYSA-N 151.209 2.098 0 50 AEAA CCCNCCc1ccccc1 2510416 IIIRPZWDICEMGU-UHFFFAOYSA-N 163.264 2.229 0 50 AEAA in-vitro OCc1sccc1Br 39235139 IXULCOYQSDIBFO-UHFFFAOYSA-N 193.065 2.003 0 50 AEAA in-vitro COC(=O)c1cccc2ncsc12 79058173 SVEZOHPWBLWBNO-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA in-vitro CC(C)(C)[C@H](CC(=O)O)C(F)F 259693214 JWZUHPNTBNQLSW-RXMQYKEDSA-N 180.194 2.389 0 50 AEAA Oc1ccc(F)cc1-c1ccno1 404052 GMKVPJVBXXTBJG-UHFFFAOYSA-N 179.150 2.186 0 50 AEAA in-vitro CC(C)C(=O)NCc1ccc(F)cc1 405589 ITQGEUYPAHNDGV-UHFFFAOYSA-N 195.237 2.098 0 50 AEAA Cc1cc[n+](Cc2ccccc2)cc1 1597044 SZAVXDFBYYCZLW-UHFFFAOYSA-N 184.262 2.331 0 50 AEAA COC(=O)Cc1cccc(Cl)c1 2570142 HTBBVKFFDDQVER-UHFFFAOYSA-N 184.622 2.056 0 50 AEAA in-vitro CCC(=O)c1ccc2c(c1)OCCO2 4076297 HRZXLSBBORQKLM-UHFFFAOYSA-N 192.214 2.051 0 50 AEAA biogenic,in-vitro Cc1cc(N2CCCCCC2)ncn1 11902799 JCQNRSJJJIDBPG-UHFFFAOYSA-N 191.278 2.165 0 50 AEAA in-vitro Fc1ccc(Cl)c(F)n1 39192905 BABNLQDXRCOTJA-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA in-vitro O[C@@H](c1cccc(F)c1)C(F)(F)F 43367793 VFXAHGNGZGBILK-ZETCQYMHSA-N 194.127 2.421 0 50 AEAA in-vitro CC(C)[C@H]1CC[C@@H](O)CC1 114544846 DKKRDMLKVSKFMJ-KYZUINATSA-N 142.242 2.194 0 50 AEAA Nc1ccccc1Nc1cccnc1 115633929 VFEOWFKLGIXFND-UHFFFAOYSA-N 185.230 2.407 0 50 AEAA Nc1cccc2ccc(O)cc12 401166 KVHHMYZBFBSVDI-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro Fc1cccc(S)c1 409229 ZDEUGINAVLMAET-UHFFFAOYSA-N 128.171 2.114 0 50 AEAA in-vitro Cn1cccc1-c1cccnc1 899046 RYFOJXFXERAMLS-UHFFFAOYSA-N 158.204 2.087 0 50 AEAA biogenic,in-vitro CC(C)C(=O)N(C(C)C)C(C)C 1566617 QBBRHCGHMJKLIR-UHFFFAOYSA-N 171.284 2.288 0 50 AEAA O=Cc1c(F)c(F)c(F)c(F)c1F 1627094 QJXCFMJTJYCLFG-UHFFFAOYSA-N 196.074 2.195 0 50 AEAA in-vitro NCCCCCCCCCCN 1706212 YQLZOAVZWJBZSY-UHFFFAOYSA-N 172.316 2.025 0 50 AEAA in-vitro Fc1cc(Cl)cnc1F 2525803 PERMDYZFNQIKBL-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA in-vitro CCOc1cccc(S)c1 5019272 RTJMJGJLVSKSEB-UHFFFAOYSA-N 154.234 2.374 0 50 AEAA C1CCC([C@@H]2CCNC2)CC1 6073438 PJQCUMVGSKEOMN-SNVBAGLBSA-N 153.269 2.176 0 50 AEAA in-vitro O=C(O)C1(n2cccc2)CCCCC1 21782080 GDMGFICEXWCOJF-UHFFFAOYSA-N 193.246 2.232 0 50 AEAA in-vitro CC[C@@H]1OC(=O)c2ccccc21 28957289 VMTZKGPXYYJUAR-VIFPVBQESA-N 162.188 2.308 0 50 AEAA O=C(c1ccsc1)N1CCCCC1 38880002 QJPQSCIOXQVQGZ-UHFFFAOYSA-N 195.287 2.374 0 50 AEAA COc1cccc(-c2ccnn2C)c1 205206833 CSFBLJAAHBCORO-UHFFFAOYSA-N 188.230 2.096 0 50 AEAA CC(C)[C@@H]1CCC(=O)[C@H](F)C1 536953109 FNJQQFNQXVDRJZ-HTQZYQBOSA-N 158.216 2.350 0 50 AEAA CC[C@@H]1S[C@H](C)C[C@H](O)[C@H]1C 822743040 DMTMCTVSIABXHQ-HXFLIBJXSA-N 174.309 2.287 0 50 AEAA Cc1cc(CN(C)C)cc(C)c1O 152729 LCWKIAHCEIHHJE-UHFFFAOYSA-N 179.263 2.071 0 50 AEAA in-vitro Nc1cc(Cl)c(Cl)cc1N 153086 IWFHBRFJOHTIPU-UHFFFAOYSA-N 177.034 2.158 0 50 AEAA in-vitro CC(C)(C)c1ccncc1 1680693 YSHMQTRICHYLGF-UHFFFAOYSA-N 135.210 2.379 0 50 AEAA in-vitro Cn1c(C=O)cc2sccc21 4277378 XFKPNQZVRPOJNA-UHFFFAOYSA-N 165.217 2.052 0 50 AEAA in-vitro CCCOc1ccc([C@@H](C)N)cc1 12506448 CGMYQZSDLTVWPQ-SECBINFHSA-N 179.263 2.495 0 50 AEAA biogenic,in-vitro COC(=O)c1ccc2occc2c1 13376266 XDRBAVJWSHNLQN-UHFFFAOYSA-N 176.171 2.219 0 50 AEAA in-vitro Cc1c(-c2ccccc2)noc1N 15635463 MASUVUIWOXJJKH-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro Clc1cccc(N2CCCC2)n1 24334902 VBMNALSMDIURFG-UHFFFAOYSA-N 182.654 2.335 0 50 AEAA in-vitro N[C@H](c1cccc(F)c1)C(F)(F)F 30714961 AQLUZXCGYNIEGH-SSDOTTSWSA-N 193.143 2.388 0 50 AEAA in-vitro O=C1C=C(Sc2ccccc2)CO1 34596959 CQRLKSIDKBTDRC-UHFFFAOYSA-N 192.239 2.219 0 50 AEAA O=C(O)c1cnccc1-c1ccco1 65355574 STSMEPBGTPOPOK-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro CCc1ncccc1Br 84308445 MEBNLBHILOYVPC-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@@H]21 238809393 RGVQNSFGUOIKFF-CSYMLDBXSA-N 192.258 2.150 0 50 AEAA CO[C@@H]1CC(=O)CC[C@H]1C(C)(C)C 725362453 SGQKUSHZZRQBDI-NXEZZACHSA-N 184.279 2.417 0 50 AEAA CC(C)(C)c1cc(C(=O)O)ccn1 65180 ZVXZKPSVWZIJNW-UHFFFAOYSA-N 179.219 2.077 0 50 AEAA in-vitro OCc1cc(Cl)cc(Cl)c1O 161716 DTJNPTWSVJSFRE-UHFFFAOYSA-N 193.029 2.191 0 50 AEAA Nc1cc(Cl)ccc1F 164833 JCYROOANFKVAIB-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA biogenic,in-vitro O[C@H]1CCC=CCCC=CCC[C@H]1O 394537 BHYILZSOXKSYCF-TXEJJXNPSA-N 196.290 2.175 0 50 AEAA in-vitro COc1cccc([C@H](N)C2CC2)c1 3739134 ILNBYLMWHBLDTE-LLVKDONJSA-N 177.247 2.105 0 50 AEAA in-vitro CCNCc1ccc(OC)c(Cl)c1 20927945 SDTZESSXUMHSJN-UHFFFAOYSA-N 199.681 2.458 0 50 AEAA CC(C)(C)OC(=O)C1CCC1 34558136 SAUZLDCYUIYVRN-UHFFFAOYSA-N 156.225 2.128 0 50 AEAA CC(C)(C(=O)O)C1CCCC1 71773310 FBQSUMKPOXEXTN-UHFFFAOYSA-N 156.225 2.287 0 50 AEAA in-vitro C[C@@H]1N[C@H](C)C[C@H]1CC(F)(F)F 238857078 YAOVUTLHVSFKBC-VQVTYTSYSA-N 181.201 2.325 0 50 AEAA O=Cc1cc2c(c(C3CC3)c1)OCO2 521399480 NQCNZGAVFKIVBV-UHFFFAOYSA-N 190.198 2.105 0 50 AEAA C=CC(=O)N1Cc2ccccc2[C@@H]1C 848979338 NEAQYRHVZMFRNM-VIFPVBQESA-N 187.242 2.276 0 50 AEAA Cc1cc(CO)c(C(F)(F)F)o1 158511 LNUBNANARKGWDE-UHFFFAOYSA-N 180.125 2.099 0 50 AEAA O=C(O)c1cc(Cl)nc(Cl)c1 163244 SQSYNRCXIZHKAI-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro O=C(O)c1csc2c1CCCC2 245897 TUZZQEHPGHKGRJ-UHFFFAOYSA-N 182.244 2.325 0 50 AEAA in-vitro CCCCCCOC 2560611 ICBJCVRQDSQPGI-UHFFFAOYSA-N 116.204 2.213 0 50 AEAA endogenous,in-man O[C@@H]1CCCc2ccccc21 3860968 JAAJQSRLGAYGKZ-SNVBAGLBSA-N 148.205 2.056 0 50 AEAA N[C@@H](Cc1ccccc1)C(F)(F)F 25557948 ISYDGOJLGJTVQL-QMMMGPOBSA-N 189.180 2.119 0 50 AEAA in-vitro Brc1ccc2c(c1)OCC2 34427901 BQWBDYZMUCSEHK-UHFFFAOYSA-N 199.047 2.384 0 50 AEAA in-vitro Cc1ccc(O)c2c1CCCN2 212166227 GXXGXBKISXTVLK-UHFFFAOYSA-N 163.220 2.059 0 50 AEAA CO[C@@H]1Cc2ccccc2N[C@@H]1C 242750323 ZLLKJTICCVIFQN-LDYMZIIASA-N 177.247 2.058 0 50 AEAA Cc1ocnc1-c1cccc(CO)c1 257814264 CNUUYAOBXKUNEM-UHFFFAOYSA-N 189.214 2.142 0 50 AEAA O=C1N[C@H](c2cccs2)C12CCC2 299805283 HHBLWWNISWCQMA-MRVPVSSYSA-N 193.271 2.089 0 50 AEAA N[C@H](c1ccccc1)c1ccccn1 133216 BAEZXIOBOOEPOS-GFCCVEGCSA-N 184.242 2.130 0 50 AEAA in-vitro OC1CCC(C(F)(F)F)CC1 157896 VJUJYNJEPPWWHS-UHFFFAOYSA-N 168.158 2.100 0 50 AEAA in-vitro CCNC(=O)Nc1cccc(Cl)c1 396348 RCAZIZFKRZULTG-UHFFFAOYSA-N 198.653 2.481 0 50 AEAA O=C(O)c1cc(-c2ccccc2)on1 873418 XJYOBHXWBRKOQO-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro O=Cc1ccc(O)c2ccccc12 1593851 LORPDGZOLAPNHP-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA OCCCCCCCCCCCO 1672960 XSMIOONHPKRREI-UHFFFAOYSA-N 188.311 2.482 0 50 AEAA in-vitro O=C(O)Cc1ccc(Cl)c(F)c1 2527784 QIYNMJFDEWFEKJ-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro O=c1[nH]c(-c2ccccc2)cs1 3177928 UXIWLHNMLDJWMF-UHFFFAOYSA-N 177.228 2.103 0 50 AEAA in-vitro Cc1cc(N2CCCC2)ccc1N 3887974 VRJYOMHGXWVGNA-UHFFFAOYSA-N 176.263 2.177 0 50 AEAA in-vitro Cc1ccc2nccc(N)c2c1 26440577 SRZFMMDHZCOFRB-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro Cc1cc2cc(F)ccc2nc1N 32099233 OJCJWHJZMUWTEI-UHFFFAOYSA-N 176.194 2.265 0 50 AEAA in-vitro Nc1cnc(Cl)c(C(F)(F)F)c1 34080368 UMEYJHZYKYUOEQ-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CC[C@H](N)C(=O)c1ccc(Cl)cc1 55466487 PDNICASLNUMGMR-VIFPVBQESA-N 197.665 2.260 0 50 AEAA CC[C@@H]1NC(=O)C[C@H]1c1ccccc1 71773676 PTQYTGQIHBITHR-QWRGUYRKSA-N 189.258 2.069 0 50 AEAA CCCCC1CCNCC1 88243212 XIQSPCJCAJVNJL-UHFFFAOYSA-N 141.258 2.176 0 50 AEAA in-vitro CC(C)(C)[C]1[CH][CH][CH][CH]1 100085774 PQWNZABUQHJUGL-UHFFFAOYSA-N 121.203 2.438 0 50 AEAA CCOc1cc(Cl)ccc1CO 140015968 GUVYDEWBAVPGMI-UHFFFAOYSA-N 186.638 2.231 0 50 AEAA O=C(O)c1ccc2ncc(F)cc2c1 215773718 JGMPHWCCPCEPTP-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CC(C)COC(=O)c1ccc(N)cc1 1586 PUYOAVGNCWPANW-UHFFFAOYSA-N 193.246 2.082 0 50 AEAA biogenic,in-man Fc1ccc(S)c(F)c1 163161 BICHBFCGCJNCAT-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA in-vitro Cc1sc(-c2ccccn2)nc1O 168301 KCYZXXZSLRXNOP-UHFFFAOYSA-N 192.243 2.219 0 50 AEAA in-vitro Cc1ccc(Cl)c(N)c1 407045 HPSCXFOQUFPEPE-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA O=C1CC[C@@H]2CCCC[C@@H]12 5133953 ATKSQUYIHKMKTG-JGVFFNPUSA-N 138.210 2.156 0 50 AEAA O=C(O)c1cccc(-c2ccco2)n1 20357745 UKRLGBKUWXGDFM-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA Nc1ccc2c(c1)OC1(CCCC1)O2 129692 BZDIQBHWAGKIDI-UHFFFAOYSA-N 191.230 2.310 0 50 AEAA in-vitro Cc1cc2c3nonc3ccc2n1C 494359 XTVMSAJMKAXOLV-UHFFFAOYSA-N 187.202 2.023 0 50 AEAA CC(=O)c1ccc2c(c1)CCC2 1393736 HCMWPTFPUCPKQM-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA in-vitro Cc1ccc([C@H](C)O)cc1 1673553 JESIHYIJKKUWIS-QMMMGPOBSA-N 136.194 2.048 0 50 AEAA endogenous,in-man COc1ccc2c(C)cn(C)c2c1 5331158 XYBSGNGCBFHPMK-UHFFFAOYSA-N 175.231 2.495 0 50 AEAA NC(=S)Cc1cccc(Cl)c1 6666510 BEUTYXNSDJJDMU-UHFFFAOYSA-N 185.679 2.169 0 50 AEAA in-vitro O=C(O)[C@H]1CCCC[C@H]1C(F)(F)F 12506733 RAGWFGSHOZGADV-NTSWFWBYSA-N 196.168 2.440 0 50 AEAA in-vitro Nc1ccc(C2CC2)cc1 16947205 UBXDNWVNEZBDBN-UHFFFAOYSA-N 133.194 2.146 0 50 AEAA in-vitro Oc1cnc(Cl)c(Cl)c1 21981780 GMHPKIGFTDRQBP-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro CN(C)c1ccc(S)cc1 31623425 PQSBRHXGVPVYFJ-UHFFFAOYSA-N 153.250 2.041 0 50 AEAA in-vitro Cc1cc2ccc(C(=O)O)cc2[nH]1 39255358 DTOBYAWCBMAUQH-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Cc1occ(C(F)(F)F)c1C=O 212740548 FXYAYNHZNIXOLX-UHFFFAOYSA-N 178.109 2.419 0 50 AEAA CCN(CC)c1ncccc1F 230531716 NGQOWQNAOXVTKP-UHFFFAOYSA-N 168.215 2.067 0 50 AEAA CC1(C)COC([C@@H]2[C@@H]3C=CC[C@H]32)OC1 257358917 XHHPFYUDUXGKJQ-OPRDCNLKSA-N 194.274 2.208 0 50 AEAA COC(=O)c1ccc(C)c(C)c1 161570 PTSSKYUSCIALKU-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA in-vitro CC(C)(C)NC(=O)c1ccccc1 260723 HYWWTHOGCJXTRI-UHFFFAOYSA-N 177.247 2.215 0 50 AEAA C[C@@H](O[P@](C)(=O)O)C(C)(C)C 2034396 BLALDUPQYCGKAG-ZCFIWIBFSA-N 180.184 2.253 0 50 AEAA O=c1[nH]ccc2oc3ccccc3c12 2531966 FKJHCAUIXAAMCN-UHFFFAOYSA-N 185.182 2.274 0 50 AEAA Cc1cccc2c1NCCC2 2559114 YIIPMCFBCZKCFB-UHFFFAOYSA-N 147.221 2.353 0 50 AEAA c1ccc(-c2cnc[nH]2)cc1 4692811 XHLKOHSAWQPOFO-UHFFFAOYSA-N 144.177 2.077 0 50 AEAA in-vivo CC[C@@H](C)NC(=O)c1cccs1 5467775 GFZOITNRJCRWBM-SSDOTTSWSA-N 183.276 2.276 0 50 AEAA C[C@@H]1CC(=O)C(C)(C)C1 6030635 PJXIBUIXCXSNCM-ZCFIWIBFSA-N 126.199 2.012 0 50 AEAA CC(C)C1=CCC(=O)CC1 45071151 MDXYRLOGARYUFV-UHFFFAOYSA-N 138.210 2.322 0 50 AEAA CN1Cc2[nH]c3ccccc3c2C1 71773644 HMAXLMVCYLLVQO-UHFFFAOYSA-N 172.231 2.113 0 50 AEAA CC1(C)CCC(=O)[C@H](F)C1 221348722 FRWCBKFSMIEGGT-ZCFIWIBFSA-N 144.189 2.104 0 50 AEAA COc1ccc2[nH]c(=S)[nH]c2c1 389869 KOFBRZWVWJCLGM-UHFFFAOYSA-N 180.232 2.234 0 50 AEAA in-vitro C[C@H](O[P@](C)(=O)O)C(C)(C)C 2034394 BLALDUPQYCGKAG-LURJTMIESA-N 180.184 2.253 0 50 AEAA O=C(O)C1(c2cccc(F)c2)CCC1 12505715 AHZJCDUFTPVPFM-UHFFFAOYSA-N 194.205 2.332 0 50 AEAA in-vitro Nc1cc(-c2ccc(F)cc2)on1 33823574 WPJQKMNQXKXFFN-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA in-vitro CCOC(=O)/C=C/c1ccsc1 34589475 JVKOMXUTXGBJFC-ONEGZZNKSA-N 182.244 2.324 0 50 AEAA in-vitro CC(C)Nc1ncnc2ccccc12 37492135 CMSXNSKVLIDUTC-UHFFFAOYSA-N 187.246 2.450 0 50 AEAA Nc1ccc2ccc(Cl)cc2n1 39281625 CVUUCFIVYYDLHL-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Nc1ccc2cnc(Cl)cc2c1 95616300 KKXXUSBGVQSUCR-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CC(C)OB1O[C@H](C)CC(C)(C)O1 170170929 AHCZPHINTQYKPU-MRVPVSSYSA-N 186.060 2.000 0 50 AEAA c1csc(-c2nccn2C2CC2)n1 1875242185 LZBPRVZGVQDMPK-UHFFFAOYSA-N 191.259 2.342 0 50 AEAA CC(=O)c1cc(F)c(F)c(F)c1 2575059 KXVIYAHOUAMVJX-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA in-vitro Cc1ccc2cc(C(=O)O)[nH]c2c1C 3748647 UYOAURXJFUQILR-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro CC(C)(C)OC(=O)Nc1ccon1 35287579 IBHBABFDCMKSOA-UHFFFAOYSA-N 184.195 2.022 0 50 AEAA in-vitro O[C@H](c1ccccc1F)C(F)(F)F 43367932 PTVUXYXOBKWMNP-SSDOTTSWSA-N 194.127 2.421 0 50 AEAA in-vitro Clc1cnc(N2CCCCC2)nc1 138580164 PIRYDZLFIWCQNP-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA C[Si](C)(C)c1cc(Cl)ccn1 169835265 RLKBPYBYWSLVLF-UHFFFAOYSA-N 185.730 2.280 0 50 AEAA in-vitro O=C1CCCc2cc(Cl)ncc21 238553618 TZXOMPDQLSWHJJ-UHFFFAOYSA-N 181.622 2.254 0 50 AEAA Nc1ccccc1OC(F)(F)F 163283 ZFCOUBUSGHLCDT-UHFFFAOYSA-N 177.125 2.167 0 50 AEAA Cc1cccc(Cl)n1 388111 GXZDYRYYNXYPMQ-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro Cc1cc(Cl)ccc1O 404328 RHPUJHQBPORFGV-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro Cc1cc(C(=O)O)ccc1Cl 406427 MRUKIIWRMSYKML-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA Cc1cnc(-n2cccc2C=O)s1 1527333 FLWVGYZMONLVTP-UHFFFAOYSA-N 192.243 2.055 0 50 AEAA in-vitro CC(=O)[C@H](C)c1ccccc1 1665899 CVWMNAWLNRRPOL-QMMMGPOBSA-N 148.205 2.379 0 50 AEAA in-vitro CC(C)NC(=S)Nc1ccccc1 5138222 LFBMRUOVWMEFFZ-UHFFFAOYSA-N 194.303 2.381 0 50 AEAA CC(C)CCNCc1ccco1 13718266 SALRNWVFVBHCQW-UHFFFAOYSA-N 167.252 2.415 0 50 AEAA CSc1c(C)cccc1O 19093286 LHKJYGSHGCSUTB-UHFFFAOYSA-N 154.234 2.423 0 50 AEAA in-vitro CC(C)NC(=O)c1ccc(F)c(F)c1 23119809 GBCDHEIZHPWBEL-UHFFFAOYSA-N 199.200 2.103 0 50 AEAA CSc1ccc(F)cc1O 90411459 GYQUASVOVJQPTC-UHFFFAOYSA-N 158.197 2.253 0 50 AEAA in-vitro CCOc1cc(C=O)c(F)cc1OC 116689989 CYTWCKBXVAXGBQ-UHFFFAOYSA-N 198.193 2.046 0 50 AEAA in-vitro Cc1c(F)cc(Cl)c(CO)c1F 255189871 SQPFFVGUCNWYRD-UHFFFAOYSA-N 192.592 2.419 0 50 AEAA CCOC(=O)Nc1ccc(OC)cc1 242829 KUGFZNSGTFZXML-UHFFFAOYSA-N 195.218 2.264 0 50 AEAA CCC(=O)Nc1ccccc1OC 1556631 QXCDJUBITXEKLY-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA CC(C)=CBr 1639905 DEFNUDNHTUZJAL-UHFFFAOYSA-N 135.004 2.305 0 50 AEAA in-vitro O[C@@H]1CC[C@H]2CCCC[C@H]2C1 4322020 UPMAOXLCTXPPAG-KXUCPTDWSA-N 154.253 2.338 0 50 AEAA CCN(CC)C/C=C\CN(CC)CC 4743875 GTSWSDCAOQCBEH-KTKRTIGZSA-N 198.354 2.226 0 50 AEAA O=C1CCCC[C@H]1C(F)(F)F 8100974 RZSQHJQIBOWYSQ-RXMQYKEDSA-N 166.142 2.308 0 50 AEAA in-vitro CCCCOC(=O)c1cccc(N)c1 20198584 FOFJXIVZCGTINY-UHFFFAOYSA-N 193.246 2.226 0 50 AEAA C[C@H](N)c1c(F)cccc1Cl 39952106 WLQXZWHHERXWHA-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA in-vitro COC(=O)c1c(C)ccc(F)c1F 238321057 BLZRUSJWDBBFIX-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA Nc1ncccc1[C@@H](F)C(F)(F)F 1857783061 MBUXJGQDSDFKBM-RXMQYKEDSA-N 194.131 2.237 0 50 AEAA Cc1nc(-c2cccs2)no1 109113 KTVJBHKMVAUXPN-UHFFFAOYSA-N 166.205 2.107 0 50 AEAA CCCCOC(=O)[C@H](C)CC 1850619 OTKQNSSMCDLVQV-MRVPVSSYSA-N 158.241 2.376 0 50 AEAA endogenous,in-man c1ccc2c(-n3ccnc3)nccc2c1 15085133 IQGSJXRJUPCKGA-UHFFFAOYSA-N 195.225 2.421 0 50 AEAA CC1(C)C[C@]1(C(=O)O)c1ccccc1 19088139 LWXTZDYJBKYJNP-GFCCVEGCSA-N 190.242 2.439 0 50 AEAA in-vitro Oc1nc(-c2cccc(Cl)c2)no1 32918563 ZRJKJKFPTCDTBU-UHFFFAOYSA-N 196.593 2.096 0 50 AEAA C=C(C)/C=C/C[C@H](C)C(=O)OC 43762334 ILFQXLLTFRXGAV-CYNONHLPSA-N 168.236 2.318 0 50 AEAA COC(=O)C[C@@H]1CCC[C@@H](C)C1 196327202 NAKOHSPXIXFYIF-RKDXNWHRSA-N 170.252 2.376 0 50 AEAA C1=C[C@@H]2[C@@H]3CC[C@H]4[C@H]1[C@H]2[C@H]43 254667517 AYKVMHOCHHTHQN-KIOSUUARSA-N 132.206 2.074 0 50 AEAA F[C@H]1CCCN(c2nccs2)C1 846745953 PQAPFVWNVIMZRL-ZETCQYMHSA-N 186.255 2.081 0 50 AEAA Cc1ccccc1[C@H](C)n1ccnn1 1875282189 QOTOPHPHDDRWNS-JTQLQIEISA-N 187.246 2.196 0 50 AEAA CCNC(=O)Nc1c(C)cccc1C 396767 GHBYBVPEFKVWDT-UHFFFAOYSA-N 192.262 2.445 0 50 AEAA CSc1ccc(O)c(C)c1 410126 DXLSPFDSUIZAON-UHFFFAOYSA-N 154.234 2.423 0 50 AEAA in-vitro O=C(O)c1cc(Cl)c(Cl)cn1 1757861 JTQMTNAVHHXZIH-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CCOC(=O)c1[nH]c(CC)c(C)c1C 2519708 XTGCFITUYYAJAH-UHFFFAOYSA-N 195.262 2.371 0 50 AEAA Cc1ccc(C2=NCCS2)cc1 3635651 YBLAKEAPIRPHCW-UHFFFAOYSA-N 177.272 2.488 0 50 AEAA Oc1ccc(Cl)c2c1NCCC2 6678542 IQXODTOLPHMAJF-UHFFFAOYSA-N 183.638 2.404 0 50 AEAA in-vitro Clc1cccc(N2CCOCC2)c1 13724955 SNFXKHJDUXYNSU-UHFFFAOYSA-N 197.665 2.177 0 50 AEAA Nc1ccc(Cl)c2ncccc12 19093067 GEEHXKRRPLHNCM-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro N[C@@H]1CCC[C@H]1Cc1ccc(F)cc1 22130022 QDTQPMOMFUJZMV-CMPLNLGQSA-N 193.265 2.496 0 50 AEAA Nc1cc(Cl)c(Cl)cc1O 33506115 UVIBWGFLURLRHR-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro CC(=O)CC[C@@H]1CC(=O)C(C)(C)C1 45071700 MIZDTROYNOZUSL-SECBINFHSA-N 182.263 2.361 0 50 AEAA Cc1ccccc1-c1cn[nH]c1 49804651 LKJMBOUHXORDCE-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA CSc1nc(C)cs1 114813694 VYWSGUJCLTXPHA-UHFFFAOYSA-N 145.252 2.173 0 50 AEAA Cc1ccc(N)c(Br)c1 388149 UVRRJILIXQAAFK-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro CC[C@@H](O)C1CCCCC1 2242647 JVTXOMXEPFDMHB-SECBINFHSA-N 142.242 2.338 0 50 AEAA O=C(O)Cc1cccc(Cl)c1F 2382242 LBGHWXGWKTZILK-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro COC(=O)c1cc2sccc2[nH]1 3030919 SBBZXGMGOKVVOB-UHFFFAOYSA-N 181.216 2.016 0 50 AEAA in-vitro COc1ccc(C)cc1C(C)=O 3080703 FHIOYMGCAXTUGF-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA in-vitro Cc1[nH]c2ccccc2c1C(=O)O 4384377 BHFYJMNOBRLYSC-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro CNC[C@@H]1[C@@H](C)C=C(C)C[C@@H]1C 13576512 PWAQHLVFMIZZFN-GARJFASQSA-N 167.296 2.444 0 50 AEAA CCC(=O)c1cccc(OC)c1 32172004 LPDJHUUWTGXTCU-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro Cc1ncc(Br)cc1F 35570477 KQCSRDNKPIPYIS-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA CCC[C@@](N)(C(C)=O)c1ccccc1 96027267 RTLYJQQUEHWQIG-GFCCVEGCSA-N 191.274 2.230 0 50 AEAA COC(=O)c1ccc(N)c(C)c1Cl 116572169 YKYZGKLTCYRIBR-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA C=CC(=O)NC(C1CCC1)C1CCC1 324821548 NOPGOADUOJIHTA-UHFFFAOYSA-N 193.290 2.257 0 50 AEAA C/C=C(/C)Br 2019748 UILZQFGKPHAAOU-ARJAWSKDSA-N 135.004 2.305 0 50 AEAA C[C@@H](CCO)CC(C)(C)C 2026704 BODRLKRKPXBDBN-QMMMGPOBSA-N 144.258 2.441 0 50 AEAA endogenous,in-man FC(F)(F)c1ccccn1 2578102 ATRQECRSCHYSNP-UHFFFAOYSA-N 147.099 2.100 0 50 AEAA in-vitro CCCCc1c(C)nc(N)nc1Cl 3164301 OJSWAIOKPQDUQY-UHFFFAOYSA-N 199.685 2.363 0 50 AEAA Oc1nnc(-c2ccccc2Cl)o1 4383831 CSCRXHWRAQVFTE-UHFFFAOYSA-N 196.593 2.096 0 50 AEAA Cc1cc(C)c2[nH]c(=O)cc(C)c2c1 8649197 UHXASMSNKAVYHU-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA biogenic,in-vitro CC[C@H](N)c1ccc(F)c(F)c1 19968391 LWTZLRLBBSSNEN-VIFPVBQESA-N 171.190 2.375 0 50 AEAA in-vitro Cc1ccc2c(C[C@@H](C)N)c[nH]c2c1 20269433 ZXBLNWCKQUBOJA-SECBINFHSA-N 188.274 2.366 0 50 AEAA CCc1ccc(OCCN(C)C)cc1 70234601 FVICGTAIGPKMLR-UHFFFAOYSA-N 193.290 2.189 0 50 AEAA in-vitro CC12CCC3[C@H](C1)[C@@H]3C2 71785772 SWAVLFUORJOCHS-VGKQMMLZSA-N 122.211 2.443 0 50 AEAA CCc1cncc(C(F)(F)F)n1 79387506 YLTUWIZNMXYRIU-UHFFFAOYSA-N 176.141 2.058 0 50 AEAA Nc1noc2c(Cl)cccc12 86492581 VIGBJYXDYNXBGK-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro C=C(O)c1ccccc1 100076746 VEIIEWOTAHXGKS-UHFFFAOYSA-N 120.151 2.215 0 50 AEAA in-vitro CC(=O)O[C@@H]1CC[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 101143565 UCGNKJKONSAJQS-KKJSVHSVSA-N 192.258 2.150 0 50 AEAA C[C@H]1CCC[C@@H](C)[C@@H]1CO 245228319 PYXCSABYHVRYEK-BRPSZJMVSA-N 142.242 2.051 0 50 AEAA C[C@]1(CN)CCCCC1(F)F 258586864 SUNHUPJLFOLFGP-SSDOTTSWSA-N 163.211 2.161 0 50 AEAA NC1CC2(C1)CC1(CC(F)(F)C1)C2 1857781971 BHQQAWXQCBZLEB-UHFFFAOYSA-N 187.233 2.303 0 50 AEAA O=Cc1sccc1-n1cccc1 158967 CGPLIVBOMRNPHH-UHFFFAOYSA-N 177.228 2.351 0 50 AEAA Cc1ccnc(NC(=O)C(C)(C)C)c1 407570 GMKUFMYZJOPWSH-UHFFFAOYSA-N 192.262 2.375 0 50 AEAA in-vitro CCOC(=O)c1cc(C(C)(C)C)on1 2575179 FDLIJPQDQLVOMY-UHFFFAOYSA-N 197.234 2.149 0 50 AEAA in-vitro CCc1ccccc1/C=C/C(=O)O 4237760 PPDRIRGALQZEPP-BQYQJAHWSA-N 176.215 2.347 0 50 AEAA in-vitro,metabolite CN(C)c1ccc(Cl)cc1 5140576 IONGEXNDPXANJD-UHFFFAOYSA-N 155.628 2.406 0 50 AEAA in-vitro C[C@H]1Cc2cc([C@H](C)N)ccc2O1 6525784 CVNWHOLBLSNSPO-YUMQZZPRSA-N 177.247 2.030 0 50 AEAA in-vitro O=C(O)c1ccc([C@@H]2CCCO2)s1 19089948 MTRSGCTYMNSNSD-LURJTMIESA-N 198.243 2.298 0 50 AEAA in-vitro O=C(O)c1ccccc1-c1ccccn1 31997355 KTSUSQZZJTZSFA-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro Cc1[nH]c2c(C)cccc2c(=O)c1C 35064794 NEJSVKQCZZIGQZ-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA CC(F)(F)c1cccc(N)c1 88190045 QDGJIBRTFXRYTH-UHFFFAOYSA-N 157.163 2.381 0 50 AEAA in-vitro Cc1ccc(O)c(-c2ccno2)c1 100002950 OZKYVNKXVHASGF-UHFFFAOYSA-N 175.187 2.356 0 50 AEAA Cc1c(Cl)cnnc1Cl 143613192 CFTYZLBAGNHPIQ-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA CCc1cc(OC)c(N)cc1C 307677475 LVWILEXQLSFKDQ-UHFFFAOYSA-N 165.236 2.148 0 50 AEAA Cc1ccc(O)c2ncccc12 2171 RPVGLMKJGQMQSN-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA in-man Sc1ccccc1S 388565 JRNVQLOKVMWBFR-UHFFFAOYSA-N 142.248 2.264 0 50 AEAA in-vitro Clc1ccc(OC[C@H]2CO2)cc1 1690104 KSLSZOOZWRMSAP-VIFPVBQESA-N 184.622 2.118 0 50 AEAA O=c1c2c([nH]c3ccccc13)CCCC2 8579105 CVEXTAUZJWYDJX-UHFFFAOYSA-N 199.253 2.407 0 50 AEAA Cc1cc(Cl)cc(C(=O)O)c1 34110817 MZUIOLZHUUHESU-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro CCCCOc1ncc(O)cc1C 261494168 RJKRYHFQZJMPFU-UHFFFAOYSA-N 181.235 2.275 0 50 AEAA Cc1oc(C2CC2)cc1C=O 601014782 HQEUDKFZQDKWHV-UHFFFAOYSA-N 150.177 2.278 0 50 AEAA CCC1CCC(O)([C@@H](N)CC)CC1 958527600 AXZBCJDOUXRRAE-YVNMAJEFSA-N 185.311 2.055 0 50 AEAA C1CCC([C@@H]2CCCN2)CC1 2382431 KRDXTHSSNCTAGY-JTQLQIEISA-N 153.269 2.319 0 50 AEAA in-vitro O=Cc1c(F)c(F)cc(F)c1F 2534395 YIRYOMXPMOLQSO-UHFFFAOYSA-N 178.084 2.056 0 50 AEAA in-vitro O=Cc1cccn1-c1ccc(F)cc1 2582739 JDANDWLVCIKGCA-UHFFFAOYSA-N 189.189 2.429 0 50 AEAA in-vitro COCCCN[C@H]1CCC[C@@H](C)C1 2897670 CHVSKJXXEAHNKD-MNOVXSKESA-N 185.311 2.191 0 50 AEAA Cn1c(C=O)cc2cc(F)ccc21 16941663 VNPPQGQRPBIRPW-UHFFFAOYSA-N 177.178 2.130 0 50 AEAA in-vitro CO[C@@H]1CCCC=C1Br 43199073 FPAXROPSIFIQFV-SSDOTTSWSA-N 191.068 2.464 0 50 AEAA CC1=CC(C)=C(Cl)[C@H](C)C(=O)N1 45028139 PXDMGNHTWHNLLM-ZETCQYMHSA-N 185.654 2.169 0 50 AEAA COc1cc(Cl)c(Cl)cn1 98090716 MHKHADZFQUGJOM-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro Cc1cccc(OCC(C)C)n1 142605980 UDDLFUXNJXEGCB-UHFFFAOYSA-N 165.236 2.425 0 50 AEAA Cc1ccc(C(=O)O)cc1C 98166 OPVAJFQBSDUNQA-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA endogenous,in-man C[C@@H](N)c1ccc(Cl)cc1 2047916 PINPOEWMCLFRRB-ZCFIWIBFSA-N 155.628 2.360 0 50 AEAA in-vitro Fc1ccc(F)c(S)c1 2540661 PQRVQUXEBQKVEQ-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA in-vitro O=Cc1cccc(OC(F)F)c1 2560126 HFIUSWPRDIPIPN-UHFFFAOYSA-N 172.130 2.101 0 50 AEAA in-vitro C=C(OC)c1ccccc1 5353997 SIZDIMDMQQFWLM-UHFFFAOYSA-N 134.178 2.304 0 50 AEAA CC(C)O[C@H](C(=O)O)c1ccccc1 5456630 JWSLLZBWSRRXGC-JTQLQIEISA-N 194.230 2.237 0 50 AEAA in-vitro C[C@H]1[C@@H](C(C)(C)C)CC[C@H]1O 19878223 IFZDUWHLKKRFFZ-XHNCKOQMSA-N 156.269 2.440 0 50 AEAA COC(OC)Sc1ccccc1 25628344 XMOOWPADZWCWPP-UHFFFAOYSA-N 184.260 2.355 0 50 AEAA O=C1CCc2cc3c(cc21)CCC3 34567415 LXDKNEXOGZDIAC-UHFFFAOYSA-N 172.227 2.304 0 50 AEAA in-vitro CCOc1ccc(C=O)cc1C 40571729 UVANZOOMCRABQD-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA O=C1C[C@H]2CC[C@@]13CCC[C@@H]23 72399554 ZYUNDPQOGAZCBE-KHQFGBGNSA-N 150.221 2.156 0 50 AEAA CCOC(=O)[C@H]1C(C)=C1[Si](C)(C)C 196105111 BGBMQGQGKNVNPV-QMMMGPOBSA-N 198.338 2.373 0 50 AEAA CC(C)[C@@H](C)[C@H](C)CC(=O)O 202952755 DZPKANIFTIMQQY-HTQZYQBOSA-N 158.241 2.389 0 50 AEAA CCN[C@@H]1CCC[C@H](C)[C@H]1C 238852882 HPWAWIARLCZKBB-IVZWLZJFSA-N 155.285 2.421 0 50 AEAA Cc1ccc(N)cc1Br 84940 GRXMMIBZRMKADT-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro Cc1[nH]c2c(F)cccc2c1CCN 98107 XNPHNSIBTGHUOJ-UHFFFAOYSA-N 192.237 2.117 0 50 AEAA biogenic,in-vitro C[C@@H]1CO[C@](C)(C(C)(C)C)O1 397816 KTRGAJRSDNJLNB-APPZFPTMSA-N 158.241 2.184 0 50 AEAA c1ccc([C@@H]2CCCN2)cc1 1444852 JUTDHSGANMHVIC-JTQLQIEISA-N 147.221 2.111 0 50 AEAA in-vitro O=C(O)Cc1cc(Cl)ccc1F 2382089 NOKLOLLCDCEFAK-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro CC[C@@H](N)c1cccc(F)c1 8698379 LJVGBCCRQCRIJS-SECBINFHSA-N 153.200 2.236 0 50 AEAA in-vitro CC(=O)c1ccc(-n2cccn2)cc1 9879557 SGXKUEXZFMNYRE-UHFFFAOYSA-N 186.214 2.075 0 50 AEAA in-vitro Fc1cccc(F)c1[C@@H]1CCCN1 19265858 APJIUSMTBHARPY-VIFPVBQESA-N 183.201 2.389 0 50 AEAA Cc1c(O)cccc1Br 38325105 WPDXAMRGYMDTOV-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA COC1=NCC2(CCCCC2)C1 71792205 HNORZUZQEVROCS-UHFFFAOYSA-N 167.252 2.386 0 50 AEAA Cc1cccc([C@@H](C)O)c1F 75852748 JZWSMCFTIXJQJN-SSDOTTSWSA-N 154.184 2.187 0 50 AEAA CCNC(=O)Nc1ccccc1C 396598 NSRJDXXKOSLQKG-UHFFFAOYSA-N 178.235 2.136 0 50 AEAA CN(C)[C@H]1CCCc2ccccc2C1 2002403 SPBHOHWGKSNKRC-ZDUSSCGKSA-N 189.302 2.496 0 50 AEAA O=C1CC(Cc2ccccc2)C1 32137523 GHQLIYHFLAJTTN-UHFFFAOYSA-N 160.216 2.208 0 50 AEAA in-vitro C1CCN[C@@H](CN2CCCCC2)CC1 39706223 DHZOWGHJJJZOSM-GFCCVEGCSA-N 196.338 2.005 0 50 AEAA in-vitro CC[C@@H](C)NCCNC1CCCCC1 39712262 NVZOBRQHIZYAPZ-LLVKDONJSA-N 198.354 2.297 0 50 AEAA CC=C1CN(C(=O)OC(C)(C)C)C1 42750145 BBIQBESQCNUEAJ-UHFFFAOYSA-N 183.251 2.183 0 50 AEAA in-vitro C[C@H](O)c1cccc(F)c1F 69630104 IWMIWBJLOWDKSQ-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro CC[C@H]1CCC[C@H](CC)N1 96027407 PPRWPCMILDCTGF-IUCAKERBSA-N 141.258 2.317 0 50 AEAA CC1(C)[C@H]2CC[C@@H](CCN)[C@@H]1C2 1535640520 ONMBSORDKJUHMW-GUBZILKMSA-N 167.296 2.408 0 50 AEAA CCc1ccccc1NC(C)=O 128891 ZXOVAGUQXNXKHF-UHFFFAOYSA-N 163.220 2.207 0 50 AEAA biogenic,in-vitro CCOC(=O)c1c[nH]c2ccccc12 335842 XOUHVMVYFOXTMN-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA in-vitro c1coc(CNCc2ccco2)c1 807672 LGTHRBXRBOVOKE-UHFFFAOYSA-N 177.203 2.162 0 50 AEAA in-vitro Cc1ccc(C)cc1 968254 URLKBWYHVLBVBO-UHFFFAOYSA-N 106.168 2.303 0 50 AEAA endogenous,in-man CC(C)(C)c1ccccc1OCCN 4227448 HALAKHDLWOOTPW-UHFFFAOYSA-N 193.290 2.322 0 50 AEAA in-vitro COC1CCC(C)CC1 6072458 VBAPYXHNMYKBKN-UHFFFAOYSA-N 128.215 2.212 0 50 AEAA COc1cccc(-c2c[nH]c(C)n2)c1 32558401 LSJZXTREJWBYFZ-UHFFFAOYSA-N 188.230 2.394 0 50 AEAA C[C@@H](N)c1cc(Cl)ccc1F 39951976 ZZXFFISCWUZQPY-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro CCOc1ccc(C(=O)OC)c(F)c1 74937858 MMXAHLLOLGYERA-UHFFFAOYSA-N 198.193 2.011 0 50 AEAA in-vitro Clc1ccnc(-c2nccs2)n1 161494322 GLXPLKBYXCPIDF-UHFFFAOYSA-N 197.650 2.254 0 50 AEAA CC(C)(C)C(=O)[C@H]1[C@H]2CC[C@H]1[C@H](O)C2 248300188 ZWZLHVUUCNUVLH-QEYWKRMJSA-N 196.290 2.009 0 50 AEAA CC(C)(C)C(=O)Cc1ccccn1 159419 BCCWJSAFGSJLPD-UHFFFAOYSA-N 177.247 2.239 0 50 AEAA Oc1cc(F)cc(F)c1Cl 389677 ZQWULOHSTAQTKJ-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA COC(=O)c1nc2ccccc2s1 481726 NGYIWFTZUHRKSF-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA O=c1ccc2cc(Cl)ccc2o1 1023518 AMQSYJCKXPUEDR-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA Clc1nccc2cccnc12 26897383 FMSVBSQYYFTDSR-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro NCc1ccc(-c2ccccn2)cc1 33428437 BXHXBVNRKRXSHM-UHFFFAOYSA-N 184.242 2.207 0 50 AEAA in-vitro O=Cc1csc2cnc(Cl)nc12 91691381 LVFUVLSBWJJAGC-UHFFFAOYSA-N 198.634 2.157 0 50 AEAA in-vitro CCCCCCc1cc(N)on1 161568972 PDQMIPHJIRGIJV-UHFFFAOYSA-N 168.240 2.380 0 50 AEAA in-vitro c1cnc(N[C@@H]2CCC[C@@H]3C[C@@H]32)nc1 645383496 PLTBVCDFPCGYJU-KXUCPTDWSA-N 189.262 2.077 0 50 AEAA COC(=O)Nc1c(C)cccc1C 397382 QFLNEWLXKQAIIV-UHFFFAOYSA-N 179.219 2.482 0 50 AEAA Cc1nc(Cl)nc(Cl)c1C 1681183 BFXIDUSEHNCLTP-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro Cc1c[nH]c(-c2ccccc2)n1 4705523 TYOXIFXYEIILLY-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro NC[C@@H]1CCCc2ccccc21 13473097 FSEUPTSLGGJFNX-JTQLQIEISA-N 161.248 2.065 0 50 AEAA in-vitro CN(C(=O)C(C)(C)C)c1ccccn1 16124301 VAJOCXVTBPSATB-UHFFFAOYSA-N 192.262 2.091 0 50 AEAA C[C@H]1C(c2ccccc2)=CCN1C 96027044 ZMWFDZMCIUMHOU-JTQLQIEISA-N 173.259 2.404 0 50 AEAA CCC(=O)c1ccc(F)cc1 157324 QIJNVLLXIIPXQT-UHFFFAOYSA-N 152.168 2.418 0 50 AEAA in-vitro Cc1c(N)cccc1Cl 157621 ZUVPLKVDZNDZCM-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA biogenic,in-vitro Nc1nc2c(Cl)cccc2o1 1998523 LMTOFAYSICBYRU-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA COCCCNCc1ccc(C)cc1 2555528 ZQLARNYZMHSPBE-UHFFFAOYSA-N 193.290 2.121 0 50 AEAA CC(C)[C@@H](N)c1ccccc1 4207403 UVXXBSCXKKIBCH-SNVBAGLBSA-N 149.237 2.342 0 50 AEAA in-vitro [O-][n+]1ccccc1CCc1ccccc1 15768106 UUKOXYRDCFRTDZ-UHFFFAOYSA-N 199.253 2.105 0 50 AEAA CC[C@@H](N)c1nc2ccc(C)cc2[nH]1 19088299 UAUIXCLRTQDOOJ-MRVPVSSYSA-N 189.262 2.281 0 50 AEAA in-vitro CCCSc1ccc(N)nc1 19300591 VDRMKNRMINJIEQ-UHFFFAOYSA-N 168.265 2.166 0 50 AEAA Cc1ccc(C(F)(F)F)c(CN)c1 38530018 LDYZJNWJFZYWKD-UHFFFAOYSA-N 189.180 2.473 0 50 AEAA COC(CSc1ccccc1)OC 39039351 UDZBKUHTILSBLV-UHFFFAOYSA-N 198.287 2.398 0 50 AEAA OCc1cccc(C(F)F)c1 71790073 OSSWCETZVZILJJ-UHFFFAOYSA-N 158.147 2.117 0 50 AEAA in-vitro Cc1[nH]c2cc(F)ccc2c1C=O 82587833 VCWZHVQFFFCCBU-UHFFFAOYSA-N 177.178 2.428 0 50 AEAA Cc1csc(=N)n1CCC(C)C 102195938 GJIHDKNIAGTZQP-UHFFFAOYSA-N 184.308 2.384 0 50 AEAA FC1(F)CC[C@H]2NCCC[C@H]2C1 306561230 SLTCUWLWDCLZKB-JGVFFNPUSA-N 175.222 2.174 0 50 AEAA Cc1ccc([C@@]2(CO)CC2(F)F)cc1 642885979 ZNXIOMMZOVINFT-JTQLQIEISA-N 198.212 2.264 0 50 AEAA C[C@@H]1N[C@H](C2CCCCC2)CC[C@H]1N 757208794 DLASZBMEONVKQS-WCQGTBRESA-N 196.338 2.035 0 50 AEAA CC(=O)Nc1c(F)ccc(F)c1F 1908708285 AXSVTFMNMZNUMT-UHFFFAOYSA-N 189.136 2.062 0 50 AEAA CC1(C)C[C@H](O)c2ccccc2O1 260340 COJJXYXOKBNPCL-VIFPVBQESA-N 178.231 2.281 0 50 AEAA in-vitro NCc1cccc(Cl)c1Cl 404005 JHBVZGONNIVXFJ-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA in-vitro Clc1ccc(Cl)nc1 406964 GCTFDMFLLBCLPF-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA CN(C)C/C=C/c1ccccc1 1842948 SYUYXOYNRMMOGW-RMKNXTFCSA-N 161.248 2.261 0 50 AEAA Cc1cc(C=O)sc1C 2389352 QSBBXKVGLJSGAJ-UHFFFAOYSA-N 140.207 2.177 0 50 AEAA Clc1ccccc1[C@H]1CCNC1 2529103 RCQFNQQYVSNBOJ-QMMMGPOBSA-N 181.666 2.417 0 50 AEAA in-vitro c1coc([C@H]2CCCCCN2)c1 4234890 KEXPGFWECJUYDV-SECBINFHSA-N 165.236 2.484 0 50 AEAA in-vitro c1ccc(CC[C@@H]2CCCCN2)nc1 20417671 XVZJIQLZEGNILT-LBPRGKRZSA-N 190.290 2.156 0 50 AEAA CSC1=NCCN1c1ccccc1 71773380 XYERJACWMBGJES-UHFFFAOYSA-N 192.287 2.226 0 50 AEAA CC1(C)CCC2(CC[C@@H](CN)O2)CC1 307625551 GVIMTYSHWRVPTQ-JTQLQIEISA-N 197.322 2.463 0 50 AEAA CCOc1ccc(OCC)c(N)c1 157614 XPKFTIYOZUJAGA-UHFFFAOYSA-N 181.235 2.066 0 50 AEAA Cc1c(Cl)cccc1NC=O 394992 SUWRYAVUKJZWLI-UHFFFAOYSA-N 169.611 2.217 0 50 AEAA in-vitro O=C1CCC[C@@H]1C(=O)c1ccccc1 401351 NUVLMANGYIEORM-JTQLQIEISA-N 188.226 2.239 0 50 AEAA CC(C)([C@@H]1CCCO1)[C@@H]1CCCO1 2512303 FZLHAQMQWDDWFI-UWVGGRQHSA-N 184.279 2.371 0 50 AEAA in-vitro CCc1sc(C(=O)O)cc1C 3887027 SEXVSXHBZYIGMF-UHFFFAOYSA-N 170.233 2.317 0 50 AEAA in-vitro C[C@@H]1CC(=O)c2ccccc2N1 4343075 KTJXYZFZRRYVJJ-SSDOTTSWSA-N 161.204 2.073 0 50 AEAA in-vitro O=C(O)[C@H]1CC12CCCCC2 19087903 MWCFUPYBGQILOY-SSDOTTSWSA-N 154.209 2.041 0 50 AEAA in-vitro CC[C@H](C)Oc1cccc(CN)c1 19091951 RNQTZBUPQQZDHV-VIFPVBQESA-N 179.263 2.323 0 50 AEAA in-vitro CC1=C(C)C[C@]2(C)N(C)C(=O)[C@@]2(C)C1 45027704 QIEVKSREOPTASJ-NEPJUHHUSA-N 193.290 2.354 0 50 AEAA CC1(C)COC([C@H]2[C@H]3CC=C[C@@H]32)OC1 101369660 XHHPFYUDUXGKJQ-LPEHRKFASA-N 194.274 2.208 0 50 AEAA O[C@@H]1C[C@H]2c3ccccc3[C@H]1[C@H]1C[C@H]12 230116240 RVKLCRLOJBMQHT-NWBUJAPZSA-N 186.254 2.268 0 50 AEAA CCC(=O)Nc1ccnc(C)c1Cl 306608941 XKOJNUYGRRKCOM-UHFFFAOYSA-N 198.653 2.392 0 50 AEAA O=c1ccn(CCF)c2ccsc12 306643594 XDWPBDYTJWZOOR-UHFFFAOYSA-N 197.234 2.033 0 50 AEAA Nc1ccc([C@@H](F)C(F)(F)F)cn1 1775956195 ANJAYKUWORGUMQ-ZCFIWIBFSA-N 194.131 2.237 0 50 AEAA c1ccc(-c2nccn2C2CC2)nc1 1875249736 VNUUNPHNQJRYQT-UHFFFAOYSA-N 185.230 2.280 0 50 AEAA COC(=O)c1ccccc1Cl 167035 JAVRNIFMYIJXIE-UHFFFAOYSA-N 170.595 2.127 0 50 AEAA in-vitro CC(C)C(=O)Nc1ccc(F)cc1 361838 XYITWGGFWSDVMU-UHFFFAOYSA-N 181.210 2.420 0 50 AEAA CC(C)c1cccc(C(=O)O)c1O 389638 XGAYQDWZIPRBPF-UHFFFAOYSA-N 180.203 2.214 0 50 AEAA in-vitro CCc1ccc(OC)c(C(C)=O)c1 2511042 SCUDFCWZFYZEAA-UHFFFAOYSA-N 178.231 2.460 0 50 AEAA CC[C@@H](C)Oc1ccccc1N 8702401 RDWZXAYXEUNBBW-MRVPVSSYSA-N 165.236 2.446 0 50 AEAA in-vitro NCc1ccc(F)c(Cl)c1F 12359275 PIIMDRFSWYVCLQ-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA in-vitro FC(F)(F)CNc1ccncc1 20562594 TUKVLFRRTNWHOJ-UHFFFAOYSA-N 176.141 2.056 0 50 AEAA in-vitro COc1cc(Cl)c2cc[nH]c2n1 44700185 SWZFPLUXUHUGIV-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro Cc1ccc(Cl)c(O)c1C(=O)O 52064471 JPAYZYWQJZZSSW-UHFFFAOYSA-N 186.594 2.052 0 50 AEAA CCc1cccnc1Cl 71372394 WRWTXYCFRFIOEK-UHFFFAOYSA-N 141.601 2.297 0 50 AEAA CN[C@@H](C)C(=O)c1cccc(C)c1C 95705020 APVRHNHXZXFDLN-JTQLQIEISA-N 191.274 2.094 0 50 AEAA in-vitro Cc1cc(F)c(/C=C/C(=O)O)c(F)c1 263624612 RXXRJYVPABCBEY-NSCUHMNNSA-N 198.168 2.371 0 50 AEAA CC1(C)Cc2cccc(N)c2C1 307411403 RMUXPHWCPDFESV-UHFFFAOYSA-N 161.248 2.394 0 50 AEAA C1CCN(CC[C@@H]2CCCCN2)CC1 68060 SKMHPZXWMNAWGC-LBPRGKRZSA-N 196.338 2.005 0 50 AEAA in-vitro Cc1nccn1Cc1ccccc1 156633 FBHPRUXJQNWTEW-UHFFFAOYSA-N 172.231 2.240 0 50 AEAA biogenic,in-vivo c1ccc2[nH]c([C@H]3CCCO3)nc2c1 510215 RMUBMKACPDZZPB-SNVBAGLBSA-N 188.230 2.414 0 50 AEAA in-vitro CCCCOC(=O)c1ccccc1N 1599253 HUIYGGQINIVDNW-UHFFFAOYSA-N 193.246 2.226 0 50 AEAA endogenous,in-man CNC(=O)c1ccc2ccccc2c1 1662341 BWFORQSNSQQHSY-UHFFFAOYSA-N 185.226 2.199 0 50 AEAA Cc1cccc(-n2ccnc2)c1 2528150 CONMFQGRYDVJRS-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA in-vitro COc1ccc([C@@H]2CCCNC2)cc1 2577398 XOFIBRNSGSEFHC-LLVKDONJSA-N 191.274 2.162 0 50 AEAA c1ccc(C[C@@H]2CCCCN2)cc1 8462925 ITXCORRITGNIHP-LBPRGKRZSA-N 175.275 2.371 0 50 AEAA in-vivo Fc1cncc2ccccc12 14989389 VFFQGPWQVYUFLV-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro CC[C@@H](O)c1cc(F)cc(F)c1 15442966 MLPFKMZEVVEIPX-SECBINFHSA-N 172.174 2.408 0 50 AEAA in-vitro CC(=O)OC1=CC[C@H]2C[C@H]1C2(C)C 100697164 NDZMNXNMVVXBAF-DTWKUNHWSA-N 180.247 2.499 0 50 AEAA Oc1cc(O)c2cc(F)ccc2c1 226299259 BFVNQJDIGYJIDR-UHFFFAOYSA-N 178.162 2.390 0 50 AEAA Nc1cccc2c(O)cccc12 154765 ZBIBQNVRTVLOHQ-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA CC(C)COC(=O)c1ccccc1O 393723 PTXDBYSCVQQBNF-UHFFFAOYSA-N 194.230 2.205 0 50 AEAA endogenous,in-man Cn1c(Cl)nc2ccccc21 532182 UXZYKSFMGDWHGJ-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA in-vitro O=C(O)Cc1ccc(F)c(Cl)c1 2382244 WGODGMOMOMNTRN-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA CCOc1ccc(N)c2cccnc12 4342659 BPAUMUIICJTMEP-UHFFFAOYSA-N 188.230 2.216 0 50 AEAA CN[C@H](C)c1ccc(C)s1 19276575 HXZNXVVQSBMWBC-SSDOTTSWSA-N 155.266 2.337 0 50 AEAA in-vitro CC(=O)Sc1ccc(C=O)cc1 30677663 PIMFYYQSMFCNPA-UHFFFAOYSA-N 180.228 2.138 0 50 AEAA in-vitro COc1c(F)cccc1C(C)=O 36533648 XWKGHXBPAPLVPW-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro C1CC[C@@H]2CCCN=C2C1 96545071 CHNGBZJSFRNNKJ-MRVPVSSYSA-N 137.226 2.411 0 50 AEAA COc1cc(F)ncc1C(F)(F)F 238360408 LCGZRMUNSQRIQZ-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC(=O)c1ccc2ncc(O)cc2c1 261506821 BHHCUXYLECTEIN-UHFFFAOYSA-N 187.198 2.143 0 50 AEAA FC1(F)C2(CCC2)C12CCNCC2 409436520 DTSDCWLJIVKKOK-UHFFFAOYSA-N 187.233 2.175 0 50 AEAA CCOCN(C)c1ccccc1 2504685 GZKDCWKIHYHVNN-UHFFFAOYSA-N 165.236 2.117 0 50 AEAA COC(=O)c1cc2cc(F)ccc2[nH]1 2539064 QUZGGDBUGGJROM-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA O=Cc1cc(Cl)cc2c1OCOC2 3898229 PEASTDAKRGECGR-UHFFFAOYSA-N 198.605 2.019 0 50 AEAA in-vitro Nc1cc2c(s1)CCCC2 4235090 FTGVDKSMUBJBME-UHFFFAOYSA-N 153.250 2.209 0 50 AEAA C1CCC(NC2CC2)CC1 12480198 MCQSVVAOVRESQK-UHFFFAOYSA-N 139.242 2.071 0 50 AEAA in-vitro C[C@@H](C(=O)O)c1ccccc1F 19675594 DFFNLAUFNKNYSX-ZCFIWIBFSA-N 168.167 2.014 0 50 AEAA in-vitro C[C@H](F)CC(F)(F)F 59336387 DFLXFUYFWQZKGT-VKHMYHEASA-N 130.084 2.297 0 50 AEAA in-vitro O=Cc1cc(F)c(F)c(Cl)c1 81951417 HQSIMCODZRPQRV-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CC(C)Oc1cc(O)cc(F)c1 95710633 HLORQZNRGKAHTB-UHFFFAOYSA-N 170.183 2.319 0 50 AEAA COC(=O)/C=C1/CCCC[C@H]1C 110287391 WPQWBDMYEIECGY-XZZQCUQZSA-N 168.236 2.296 0 50 AEAA CC(=O)c1cc(C)ccc1C=O 211393258 OTODHJFFVDLTTB-UHFFFAOYSA-N 162.188 2.010 0 50 AEAA COc1ccc(/C=C(\F)[N+](=O)[O-])cc1 306145509 HEFUHUNKMOWCEP-RMKNXTFCSA-N 197.165 2.240 0 50 AEAA CC(C)(C)NC(=O)C1CCCCC1 405866 XEIUHIBWXRWRKW-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA C=Cc1ccc(F)cc1 1847455 JWVTWJNGILGLAT-UHFFFAOYSA-N 122.142 2.469 0 50 AEAA in-vitro C[C@H](N)Cc1ccc2cc[nH]c2c1 2015704 QCFIFKAOUKPFPU-QMMMGPOBSA-N 174.247 2.058 0 50 AEAA in-vitro C[C@H]1C[C@H](C)CCC1=O 6030750 SWILKIQCGDTBQV-RQJHMYQMSA-N 126.199 2.012 0 50 AEAA in-vitro Cc1cc(C=O)cc(C)c1F 12359298 NNHYTIOMCJAWLM-UHFFFAOYSA-N 152.168 2.255 0 50 AEAA Cc1cc(C)cc(CCC(=O)O)c1 19088270 CCPNDKXTGJGIIV-UHFFFAOYSA-N 178.231 2.321 0 50 AEAA in-vitro Cc1noc(-c2ccccc2C)n1 22610966 HTCZLPRRVGFOFM-UHFFFAOYSA-N 174.203 2.353 0 50 AEAA CCN[C@H](C)C(=O)c1ccc(C)cc1 41608272 ZOXZWYWOECCBSH-SNVBAGLBSA-N 191.274 2.176 0 50 AEAA in-vitro CO[C@H]1CC=C(C)CC1 45070937 ACCCOWUHBNTLLK-QMMMGPOBSA-N 126.199 2.132 0 50 AEAA CCOc1ccc(C=O)c(F)c1 82046473 LEWUMBYLABWTTC-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro Clc1nccc2ncsc12 95708147 KYXFVXOEMXFSKJ-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CC(=O)O[C@@]1(C)C[C@H]2CC[C@H]1C2 100811836 LTQWCELNWWDLOF-GUBZILKMSA-N 168.236 2.128 0 50 AEAA CC(C)N(C)c1ccc(C=O)c(O)c1 144091812 URANKRYHZADQFJ-UHFFFAOYSA-N 193.246 2.049 0 50 AEAA O=C(O)c1cscc1C(F)F 212744391 ADTXYVTWLRXPJM-UHFFFAOYSA-N 178.159 2.384 0 50 AEAA N[C@@H]1CCC2(CCCC2)C1 257997074 LKYKLTYURHMHGS-MRVPVSSYSA-N 139.242 2.058 0 50 AEAA CNCc1ccccc1Cl 161988 DIWGZVQKFSFNLH-UHFFFAOYSA-N 155.628 2.059 0 50 AEAA C1CCC(NC2CCCC2)C1 1691308 FUUUBHCENZGYJA-UHFFFAOYSA-N 153.269 2.461 0 50 AEAA in-vitro C=CC[C@H](C(=O)OC)C(C)C 3651716 DQBQIJZLLUJFAB-QMMMGPOBSA-N 156.225 2.008 0 50 AEAA Cc1ccc([C@H]2CCCN2)cc1 3732270 TXFISDWSKUHPET-LLVKDONJSA-N 161.248 2.420 0 50 AEAA in-vitro N[C@@H]1CCc2cc(Cl)ccc2C1 8699658 CJRJTCMSQLEPFQ-SNVBAGLBSA-N 181.666 2.156 0 50 AEAA in-vitro Cc1ccc(C)n1C1CC1 35120316 ZHAYXRUZLFCGLF-UHFFFAOYSA-N 135.210 2.440 0 50 AEAA in-vitro O=C(O)c1ccc2cc[nH]c2c1F 38276425 LJUIVYSSKFZMBU-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA Cc1cc(F)c(C=O)c(F)c1 82046572 BQVVPJZIUSQOAU-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA in-vitro Cc1nc(Cl)cnc1Cl 95761837 YAZQZUDHCRIFSY-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA CC(C)O[PH](=O)OC(C)C 100018862 BLKXLEPPVDUHBY-UHFFFAOYSA-N 166.157 2.226 0 50 AEAA in-vivo Nc1cccc([C@@H]2CC2(F)F)c1 222440813 NVXJSDSXMMZBJA-QMMMGPOBSA-N 169.174 2.391 0 50 AEAA Cc1cc(CC(C)C)ncc1N 255187148 BMZKQCILLYRWNY-UHFFFAOYSA-N 164.252 2.171 0 50 AEAA in-vitro CCOc1ccccc1OC 389640 OMONCKYJLBVWOQ-UHFFFAOYSA-N 152.193 2.094 0 50 AEAA in-vitro CCOc1ccc(OCC)cc1 394919 VWGNFIQXBYRDCH-UHFFFAOYSA-N 166.220 2.484 0 50 AEAA in-vivo CCN[C@@H](C)[C@@H](O)c1ccc(C)cc1 69939724 AQJDADTYOSUEIK-CMPLNLGQSA-N 193.290 2.026 0 50 AEAA C[C@](O)(c1ccccc1)[C@@H]1CCCO1 71773799 OATKOVDWESVKAW-RYUDHWBXSA-N 192.258 2.073 0 50 AEAA Cc1ccc(C=CC(=O)O)c(C)c1 1857790615 UFSZMHHSCOXWPC-UHFFFAOYSA-N 176.215 2.401 0 50 AEAA Nc1ccc(O)c2ccccc12 119431 ABJQKDJOYSQVFX-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vivo NCc1ccccc1N1CCCCC1 158930 VNNYEXSABSADDW-UHFFFAOYSA-N 190.290 2.136 0 50 AEAA in-vitro C[C@H]1CC[C@@H](NC2CCC(O)CC2)C1 214782 RRUVGSWTIMCTJM-UZEXVOJHSA-N 197.322 2.068 0 50 AEAA Cc1nc(Cl)c(Cl)[nH]1 1756169 ZWRYWVBALYOSPQ-UHFFFAOYSA-N 150.996 2.025 0 50 AEAA CC(C)(C)c1csc(N)n1 4031727 CUWZBHVYLVGOAB-UHFFFAOYSA-N 156.254 2.023 0 50 AEAA in-vitro CC(=O)Cc1cc(C)ccc1C 4284510 XHEUPKZIPXSSLU-UHFFFAOYSA-N 162.232 2.435 0 50 AEAA CNC[C@H](C)c1ccccc1 4298801 AUFSOOYCQYDGES-VIFPVBQESA-N 149.237 2.010 0 50 AEAA in-man Oc1ccc(-c2ccccn2)cc1 5940833 VQHMPVXKDCHHSR-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro CCOc1cccc2[nH]cc(C=O)c12 11919691 IOKUCNZOAJQSEB-UHFFFAOYSA-N 189.214 2.379 0 50 AEAA in-vitro COC(=O)c1ccnc2ccccc12 14684879 KPZUGRPXEZGEGE-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro O[C@H]1CCCC[C@H]1C(F)(F)F 33374124 BGAGPUHWVOHHTP-RITPCOANSA-N 168.158 2.100 0 50 AEAA in-vitro O=C1CC[C@@H]2CNc3cccc1c32 34079626 RBPAHHIAMGEWQU-SSDOTTSWSA-N 173.215 2.172 0 50 AEAA in-vitro C[C@H](N)c1cc(F)cc(Cl)c1 66325762 BVVJDCFVSXSRBB-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA CC1(C)CNC[C@@H]1c1ccccc1 82163984 JDQKOONKEWWJDJ-LLVKDONJSA-N 175.275 2.400 0 50 AEAA in-vitro O=C(O)c1cccc2ncc(F)cc12 215773504 LEHPFWYDCWXBSI-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro CC[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1C 641941335 AZCYUPIGLXDENL-MXWKQRLJSA-N 195.306 2.434 0 50 AEAA Cc1nc(-c2cccnc2)nc(C)c1C 2100477153 KKBOTCMPROXAHX-UHFFFAOYSA-N 199.257 2.464 0 50 AEAA Cc1c[nH]c2cccc(O)c12 2118093 RYRARARYUZMODI-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA biogenic,in-vitro CCCC[C@@]1(O)CCO[C@H](C)C1 2474321 GYPARBBQTAWJHK-NXEZZACHSA-N 172.268 2.107 0 50 AEAA CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2 2584378 MDFWXZBEVCOVIO-MRTMQBJTSA-N 153.269 2.160 0 50 AEAA CO[C@H]1CCCC[C@H]1NC1CCCC1 4891712 IVKJTDJLKSPBMQ-NEPJUHHUSA-N 197.322 2.476 0 50 AEAA CC1(C)C[C@@H](N)c2ccccc2O1 11770425 YSTIIIRGSQEQNH-SECBINFHSA-N 177.247 2.248 0 50 AEAA in-vitro CN1CCO[C@H]1c1cccc(Cl)c1 19626994 YLTMHKHSXWVYEO-JTQLQIEISA-N 197.665 2.301 0 50 AEAA CC(C)(C)c1cc(N)nnc1Cl 31476021 UIVYORZQSCCOCJ-UHFFFAOYSA-N 185.658 2.010 0 50 AEAA in-vitro NCc1ccc(C(F)F)cc1 91305388 MYVFDIOOJGKYKA-UHFFFAOYSA-N 157.163 2.083 0 50 AEAA in-vitro COC(=O)c1cc(F)c(C)cc1F 97756767 XFNQULKNUXINKA-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA C[C@H](N)c1cc2ccccc2cn1 142784344 YJPCQCPOMLCUBJ-QMMMGPOBSA-N 172.231 2.255 0 50 AEAA COc1ccc2c(c1)C[C@H](C)C[C@@H]2N 213159555 HZBRKEKYDYMVGS-UFBFGSQYSA-N 191.274 2.277 0 50 AEAA CCNC(=O)c1ccccc1Cl 1599535 OUMQNCAKBPDGIY-UHFFFAOYSA-N 183.638 2.090 0 50 AEAA Cc1cc(Cl)ccc1C=O 2581074 YLXSEAVHGJWSTK-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro C[C@@H](N)c1ccc(Cl)s1 3705314 POVBCAPIAGIBEW-SCSAIBSYSA-N 161.657 2.421 0 50 AEAA in-vitro Cn1cccc1[C@H](N)c1ccccc1 11848696 ZUADXHJXKLHXFL-GFCCVEGCSA-N 186.258 2.073 0 50 AEAA in-vitro O=Cc1cnc(C2CCCCC2)nc1 19091901 FDLLJEWSIWXXEG-UHFFFAOYSA-N 190.246 2.337 0 50 AEAA in-vitro CC(C)(C)c1cc(N)sn1 34473214 NKEZLXWGJLPQGH-UHFFFAOYSA-N 156.254 2.023 0 50 AEAA in-vitro Cc1cc(-c2cccnc2)no1 39113072 VVVHOKHVHXUUEN-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA C[C@@H](O)CCCCCCCCO 114079255 BRBMYNGGGPTKKL-SNVBAGLBSA-N 174.284 2.090 0 50 AEAA Cc1c(F)ccc(Cl)c1C(=O)O 167047210 VGWHHHAMDCAJNQ-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro CC(C)[C@@H]1CCC(=O)[C@@H](F)C1 536953121 FNJQQFNQXVDRJZ-SFYZADRCSA-N 158.216 2.350 0 50 AEAA FC1(F)[C@]23CCCC[C@@]12CNCC3 1857780640 ZWQQGDGLAQRQEO-IUCAKERBSA-N 187.233 2.175 0 50 AEAA CC(=O)c1ccc(P(C)(C)=O)cc1 1857786307 BEJXQFTUCNGGEA-UHFFFAOYSA-N 196.186 2.137 0 50 AEAA CC(C)(O)c1cccc(C(C)(C)O)c1 395556 UGPWRRVOLLMHSC-UHFFFAOYSA-N 194.274 2.141 0 50 AEAA Cc1ccc(C[C@H](C)C(=O)O)cc1 404963 ZJBQYRLHEYPLEL-VIFPVBQESA-N 178.231 2.258 0 50 AEAA in-vitro C[C@H]1CC1(C)C 2041696 BXIIJPAVISPOGI-YFKPBYRVSA-N 84.162 2.052 0 50 AEAA C=CNC(=O)OCc1ccccc1 2598937 YGBQZFPEMRCQRY-UHFFFAOYSA-N 177.203 2.056 0 50 AEAA in-vitro Cc1cc(-c2ccsc2)nc(N)n1 3884436 NHDPFPXZSUELJR-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro CCCCCc1ccnc(N)c1 4716427 OBUPQUOZQOFTMF-UHFFFAOYSA-N 164.252 2.397 0 50 AEAA Nc1cccnc1-c1ccccc1 12647692 XTHJCITVHCRQRD-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CC(C)([C@@H]1CCCO1)[C@H]1CCCO1 32218904 FZLHAQMQWDDWFI-AOOOYVTPSA-N 184.279 2.371 0 50 AEAA in-vitro C[C@@H]1CCCCN1C[C@@H]1CCCCN1 39018731 BUWXMIBPXBQJRP-NEPJUHHUSA-N 196.338 2.003 0 50 AEAA in-vitro COC(=O)C1CC(c2ccccc2)C1 59844092 VAANZIVYEOBLPM-UHFFFAOYSA-N 190.242 2.353 0 50 AEAA NCc1cccc(C2CC2)c1F 145543366 QGHQVTNVAAZINV-UHFFFAOYSA-N 165.211 2.162 0 50 AEAA CC(C)(O)c1c[nH]c2ccccc12 259636022 GGFRDBWVRGOQHW-UHFFFAOYSA-N 175.231 2.395 0 50 AEAA FCCCN1CC[C@@H]2CCC[C@@H]21 306473362 DFNKUNUKPCQBLB-UWVGGRQHSA-N 171.259 2.220 0 50 AEAA CC(F)(F)c1cnc(Cl)cn1 409444115 DSKODSUNPZRGFZ-UHFFFAOYSA-N 178.569 2.242 0 50 AEAA C1=CC2C3C=CC1C=CC23 1710000 UKFBVTJTKMSPMI-UHFFFAOYSA-N 130.190 2.161 0 50 AEAA OCc1coc(Cc2ccccc2)c1 2383230 AFEOKIGLYCQHAZ-UHFFFAOYSA-N 188.226 2.363 0 50 AEAA CCc1ccc(O)c(C(C)=O)c1 2510317 GSTOHKXQBZZTPF-UHFFFAOYSA-N 164.204 2.157 0 50 AEAA in-vitro C[C@@H]1CCC[C@@H](N2CCC[C@@H](O)C2)C1 23282982 WFKFPZONMAFEJT-IJLUTSLNSA-N 197.322 2.022 0 50 AEAA Nc1ncccc1-c1ccccc1 33369601 OJXNUAWQULNUCP-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro Clc1cnn([C@H]2CCCCO2)c1 78173699 YNOPYGUHZLUIMX-MRVPVSSYSA-N 186.642 2.236 0 50 AEAA CC(=O)c1ccc(CC(C)(C)N)cc1 95918173 VQQLTYNHQFBQRL-UHFFFAOYSA-N 191.274 2.169 0 50 AEAA Cc1cccc([C@@H]2NCCS2)c1 97922854 XGRWDOHURTVHMY-SNVBAGLBSA-N 179.288 2.330 0 50 AEAA CC1C[C@@H]2CC(=O)C[C@H]2C1 147897468 IROCYYQQBCZWAF-HTQZYQBOSA-N 138.210 2.012 0 50 AEAA Cc1ccnc2cccc(N)c12 148428102 HNSWMEOYZKDHDA-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA Cc1cccc([C@@H]2C[C@@H]2[C@H](C)N)c1 238850822 CVLBTLKIZRFOFZ-WCQGTBRESA-N 175.275 2.446 0 50 AEAA in-vitro CC1(C)CC=C([N+](=O)[O-])CC1 261494269 TVZZKYSZUQWDOW-UHFFFAOYSA-N 155.197 2.357 0 50 AEAA CCCO[C@@H]1CC(=O)CC[C@H]1C 725362947 WINKTLKXSCDMCQ-PSASIEDQSA-N 170.252 2.171 0 50 AEAA Cc1c(C=O)[nH]c2ccc(F)cc12 873824 IOXCNOLBLABFGH-UHFFFAOYSA-N 177.178 2.428 0 50 AEAA in-vitro O=C(O)CCC(Cl)(Cl)Cl 1841304 KXPULUVMTDIQOQ-UHFFFAOYSA-N 191.441 2.221 0 50 AEAA in-vitro Nc1ccc2c(O)cccc2c1 2522861 QYFYIOWLBSPSDM-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro O=C(Nc1ccccc1)c1cccnc1 3894806 NYQXIOZBHWFCBU-UHFFFAOYSA-N 198.225 2.334 0 50 AEAA in-vitro C[C@H]1CCCC(=O)[C@@H]1C 6037483 OZCVOEUWYVVVME-NKWVEPMBSA-N 126.199 2.012 0 50 AEAA in-vitro NC1(c2ccccc2)CCCC1 6095975 YXAQCAOJLDGGDZ-UHFFFAOYSA-N 161.248 2.415 0 50 AEAA in-vitro COCCCNCc1ccccc1C 13718230 ZSYKMQNPTUOSRV-UHFFFAOYSA-N 193.290 2.121 0 50 AEAA CCOC(=O)c1cc(N)ccc1Cl 19092739 OCMMZRKNONEJAO-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA in-vitro CCOc1ccc(O)cc1C 36194058 MUUJEULDJUAEAF-UHFFFAOYSA-N 152.193 2.099 0 50 AEAA Sc1ncccc1Br 42375899 DYSAQUBMKLAXTJ-UHFFFAOYSA-N 190.065 2.133 0 50 AEAA CCN[C@@H](C)C(=O)c1cccc(C)c1 95215378 GEKLDGQKEZAPFZ-JTQLQIEISA-N 191.274 2.176 0 50 AEAA in-vitro O=C(O)[C@H]1CC12CCC1(CC1)CC2 575513039 XLKXTJOGQXCRAZ-MRVPVSSYSA-N 180.247 2.432 0 50 AEAA CC(=O)c1c(C)[nH]c(C)c1C(C)=O 198831 QQPVYGNDKWVPRH-UHFFFAOYSA-N 179.219 2.037 0 50 AEAA O=c1oc2ccccc2cc1Cl 225812 CKCOPMSBJBNBCQ-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA biogenic,in-vitro C=Cc1ccccc1F 2560388 YNQXOOPPJWSXMW-UHFFFAOYSA-N 122.142 2.469 0 50 AEAA in-vitro O=Nc1ccc2oc(=O)ccc2c1 3871211 HXTDAUGEZTYMGP-UHFFFAOYSA-N 175.143 2.191 0 50 AEAA O=C(O)c1ccc(C(F)F)cc1 8698360 AVYXJQFZBUXNHB-UHFFFAOYSA-N 172.130 2.322 0 50 AEAA biogenic CCCC(=O)Nc1ccc(C)cc1N 8703499 WESRJUHTYQWWOB-UHFFFAOYSA-N 192.262 2.316 0 50 AEAA in-vitro CC1(C)C=Cc2cnccc2O1 34227178 KZFPXYSAYXMXGD-UHFFFAOYSA-N 161.204 2.266 0 50 AEAA COC(=O)c1ccc2cnccc2c1 34525812 UVPWZEOLHRROQK-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro CCOc1cc(N)ccc1Cl 38537101 JQQWIIGQFDFTCS-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro O[C@@H]1CCCC[C@@H]1c1ccco1 68980317 ZPJHTKRSIFBJMU-DTWKUNHWSA-N 166.220 2.298 0 50 AEAA CC(C)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N 100231738 SHXVJSFOJHMEEQ-QEYWKRMJSA-N 153.269 2.016 0 50 AEAA in-vitro COC(OC)C1([Si](C)(C)C)CC1 169829538 RCDZVDXRHINSFJ-UHFFFAOYSA-N 188.343 2.478 0 50 AEAA Cc1ccc(NC(C)(C)C(=O)O)cc1 8702850 SDRDMLFVFFTPAW-UHFFFAOYSA-N 193.246 2.270 0 50 AEAA in-vitro CNc1cc(F)ccc1F 20044972 SAGAEZGLJJTKRE-UHFFFAOYSA-N 143.136 2.007 0 50 AEAA in-vitro CN[C@@H]1CCC[C@H](C)[C@@H]1C 20055074 ZNYHMFMQFFSNIH-XHNCKOQMSA-N 141.258 2.031 0 50 AEAA O=C1CCc2ccc(Cl)cc2N1 22001513 HBKUREOLTIMYPY-UHFFFAOYSA-N 181.622 2.225 0 50 AEAA in-vitro CC1CCN(C(C)C)CC1 34924893 IGCABXIFWGCNDH-UHFFFAOYSA-N 141.258 2.127 0 50 AEAA CNc1cccc(OC(F)F)c1 36533403 OHFUZDGTOMMUDC-UHFFFAOYSA-N 173.162 2.330 0 50 AEAA CSCc1ccccc1O 39213446 USUGKGZNYHHQAW-UHFFFAOYSA-N 154.234 2.255 0 50 AEAA COC(=O)c1c(C)cc(F)cc1C 44199617 GFXGMGWQPPNCFM-UHFFFAOYSA-N 182.194 2.229 0 50 AEAA CO[C@@H]1CCC[C@@H]2[C@@H](C)[C@]12C 101137952 OFORFRANHRGUFV-KYXWUPHJSA-N 154.253 2.458 0 50 AEAA CO[C@H]1Cc2ccccc2N[C@H]1C 242750322 ZLLKJTICCVIFQN-KWQFWETISA-N 177.247 2.058 0 50 AEAA Cc1cc(Cl)nnc1C(F)(F)F 1857779613 OGOIVCRLCCVBHN-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA CC(=O)Sc1ccccc1 406910 WBISVCLTLBMTDS-UHFFFAOYSA-N 152.218 2.325 0 50 AEAA CCCCc1ccccn1 1587744 ADSOSINJPNKUJK-UHFFFAOYSA-N 135.210 2.424 0 50 AEAA CC(=O)c1cc(C)cc(C)c1O 2381578 KBXDUOVVDZNQDY-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA in-vitro c1ccc(-c2ncccn2)cc1 2525438 OXPDQFOKSZYEMJ-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro CCN[C@@H](C)c1ccccc1 4549913 GJKPTDGTWOVONJ-VIFPVBQESA-N 149.237 2.357 0 50 AEAA in-vitro CC[C@@H](N)c1ccccc1C 34099855 HGENVWDJZZWESY-SNVBAGLBSA-N 149.237 2.405 0 50 AEAA in-vitro CCN1c2ccccc2NC[C@@H]1C 57923271 CWAGTBONVNAJGZ-VIFPVBQESA-N 176.263 2.327 0 50 AEAA COc1cnc2c(Cl)ccnc2c1 77024931 SVELGGXLWDUMTP-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro CCc1cccc(N[C@@H]2CCNC2)c1 86724933 BNKGBVCGATYNSW-GFCCVEGCSA-N 190.290 2.023 0 50 AEAA COC(=O)N1[C@@]23CC=CC[C@]12CCC3 101042584 FPTDYNULBOIRFZ-GHMZBOCLSA-N 193.246 2.080 0 50 AEAA C1=C(c2cccnc2)CC1 536948702 LLNNHTMYHDYHNU-UHFFFAOYSA-N 131.178 2.259 0 50 AEAA in-vitro CCOc1ccc([C@H](C)N)cc1 295641 LQISONQSSGPXMA-QMMMGPOBSA-N 165.236 2.105 0 50 AEAA in-vitro CCCCCNCCC 1845260 GFAQQAUTKWCQHA-UHFFFAOYSA-N 129.247 2.176 0 50 AEAA CC[C@@H](C)CC(C)=O 2041126 XUPXMIAWKPTZLZ-ZCFIWIBFSA-N 114.188 2.012 0 50 AEAA in-vitro OCc1ccc(F)c(Cl)c1F 2528385 OTKPKQYYPKSFPG-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA in-vitro Clc1ccc2[nH]cnc2c1 5425423 NKLOLMQJDLMZRE-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Cc1c(F)ccc2[nH]ncc12 42689611 IQDVHNBGTTXLCU-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA CC/C=C\CC 57988965 ZQDPJFUHLCOCRG-WAYWQWQTSA-N 84.162 2.363 0 50 AEAA in-vitro O=C(O)C1CC(F)(c2ccccc2)C1 107271966 AZTVJZSDYNFHIM-UHFFFAOYSA-N 194.205 2.346 0 50 AEAA in-vitro Cc1c(F)ccc2[nH]c(C(=O)O)cc12 139000863 VYRUSCDHMAEATM-UHFFFAOYSA-N 193.177 2.314 0 50 AEAA CC(C)[Si](C)(C)n1ccnc1 196437554 OCUUDCWEKWOMFA-UHFFFAOYSA-N 168.316 2.346 0 50 AEAA in-vitro CC(=O)c1ccc(N2CCCC2)cc1 156424 WNRFELFKDNNURJ-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA in-vitro CCOc1ccccc1NC(=O)CC 399565 PYDPZOFDFGFHJE-UHFFFAOYSA-N 193.246 2.434 0 50 AEAA C[C@H]1CO[C@H](c2ccccc2)O1 493112 CDIKGISJRLTLRA-WPRPVWTQSA-N 164.204 2.121 0 50 AEAA endogenous,in-man CCC(=O)OC1CCCCC1 1718570 MAMMVUWCKMOLSG-UHFFFAOYSA-N 156.225 2.272 0 50 AEAA endogenous,in-man CN(C)c1cccc([C@@H]2CCCN2)c1 2582593 ANJCNEGOWWWSNE-LBPRGKRZSA-N 190.290 2.177 0 50 AEAA in-vitro Nc1ccnn1CC1CCCCC1 4206309 HQBNRQCHZMQTON-UHFFFAOYSA-N 179.267 2.046 0 50 AEAA in-vitro CCCNCc1cccs1 7262418 TYJDQRACYFTARL-UHFFFAOYSA-N 155.266 2.248 0 50 AEAA in-vitro COc1ccc(C)cc1OC 12358773 GYPMBQZAVBFUIZ-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA O=C(O)c1cccc2ccoc12 39593455 QMHILIQFOBNARN-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA in-vitro Cc1ccc([S@@](C)=O)cc1C 67801372 ICPICMYTXUBOQA-NSHDSACASA-N 168.261 2.041 0 50 AEAA COc1cccc2oc(=S)[nH]c12 90554931 KNQYHNDFKVAMEI-UHFFFAOYSA-N 181.216 2.499 0 50 AEAA in-vitro O=C1Nc2ccccc2C=C[C@@H]2C[C@@H]12 104289514 OUVCMCCEHVYDSF-NXEZZACHSA-N 185.226 2.288 0 50 AEAA Fc1cccnc1C(F)F 211824333 ZEBVMTACODJJCL-UHFFFAOYSA-N 147.099 2.158 0 50 AEAA CC(=O)c1ccc2cc(O)cnc2c1 498047575 HVKLZBPUICSSEM-UHFFFAOYSA-N 187.198 2.143 0 50 AEAA Cc1cc(C=O)cc(C)c1S 669372766 ZTTBVHSVIVGPAN-UHFFFAOYSA-N 166.245 2.405 0 50 AEAA CCOC(=O)Cc1ccc(C)cc1 166874 BTRGZBIXPLFVNK-UHFFFAOYSA-N 178.231 2.101 0 50 AEAA in-vitro CC(=O)N1c2ccccc2CC[C@@H]1C 249636 IJTWYLGCGAIGAQ-VIFPVBQESA-N 189.258 2.374 0 50 AEAA in-vitro Cc1c(C=O)[nH]c2ccccc12 873709 GHSUORIVDBPKKQ-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA in-vitro CCCC[C@H](CC)CO 1529452 YIWUKEYIRIRTPP-QMMMGPOBSA-N 130.231 2.195 0 50 AEAA endogenous,in-man CC(C)Oc1ccc(O)cc1 1600074 QEYQMWSESURNPP-UHFFFAOYSA-N 152.193 2.179 0 50 AEAA CCCCOC(=O)CC(C)C 1693320 AYWJSCLAAPJZEF-UHFFFAOYSA-N 158.241 2.376 0 50 AEAA endogenous,in-man Cc1cc(S)c(C)o1 2002624 DBBHCZMXKBCICL-UHFFFAOYSA-N 128.196 2.185 0 50 AEAA endogenous,in-man CCOc1ccc(C)cc1[C@H](C)N 3705379 FDDGURVZELXKTB-VIFPVBQESA-N 179.263 2.413 0 50 AEAA CC1(C)CC(=O)c2ccc(O)cc2O1 4092716 PHEWNYMTGPOCOP-UHFFFAOYSA-N 192.214 2.136 0 50 AEAA biogenic,in-vitro CC1(C)Cc2cccc(C=O)c2O1 4277310 HGKYVFOYQUSRQN-UHFFFAOYSA-N 176.215 2.213 0 50 AEAA in-vitro CCNc1cc(C)ccc1O 4710754 XXAGRMCFQRKKEE-UHFFFAOYSA-N 151.209 2.132 0 50 AEAA CC(=O)O[C@@H]1CCCc2cccnc21 34427709 QTEIQTRPDDPVKV-SNVBAGLBSA-N 191.230 2.022 0 50 AEAA C1CCCN(C[C@H]2CCCCN2)CC1 38935632 XKPCHBSSELSCOG-GFCCVEGCSA-N 196.338 2.005 0 50 AEAA COc1cc(C)cnc1Cl 39961290 HNYOWJROVIRPCU-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA in-vitro Cc1cnc2nc(S)sc2c1 40456648 YQKFYKUTORZZLB-UHFFFAOYSA-N 182.273 2.288 0 50 AEAA in-vitro COCCOc1ccccc1Cl 70233935 YPBPZGBZHBKLLF-UHFFFAOYSA-N 186.638 2.365 0 50 AEAA CC[C@@H](NC)C(=O)c1ccc(F)cc1 71507042 NEZHKHMZNSFKGS-SNVBAGLBSA-N 195.237 2.006 0 50 AEAA in-vitro Fc1cc(C(F)F)c(F)cn1 95147673 VPCGVGJVYWFVPB-UHFFFAOYSA-N 165.089 2.297 0 50 AEAA COc1ccc(C(=O)O)cc1SC 95704947 IKLIRIKNLSNYOF-UHFFFAOYSA-N 198.243 2.115 0 50 AEAA COC(=O)N1[C@]23CC=CC[C@@]12CCC3 101042582 FPTDYNULBOIRFZ-QWRGUYRKSA-N 193.246 2.080 0 50 AEAA CC(C)(C)[C@@H](N)C1(O)CCCCC1 115347837 FVZDQPOHMMDSJD-SECBINFHSA-N 185.311 2.055 0 50 AEAA COC(=O)Nc1sc(C)cc1C#N 196654970 WFZFMQQZUALICE-UHFFFAOYSA-N 196.231 2.107 0 50 AEAA C[C@@H]1[C@@H](CN)C[C@H]2C[C@H]1C2(C)C 205196943 MUOITVAMHSVXLO-DOLQZWNJSA-N 167.296 2.263 0 50 AEAA c1cc2c([nH]1)CCC[C@H]2NC1CC1 725272029 LTPORDSBIOABQX-LLVKDONJSA-N 176.263 2.144 0 50 AEAA C=CC(=O)N(C)C1[C@@H](C)CCC[C@@H]1C 1616044952 RYYZVILCBXHUHD-UWVGGRQHSA-N 195.306 2.456 0 50 AEAA CC[C@H](C(=O)O)c1ccccc1 281855 OFJWFSNDPCAWDK-VIFPVBQESA-N 164.204 2.265 0 50 AEAA endogenous,in-man C[C@H]1CCc2ccccc2N1 1226823 JZICUKPOZUKZLL-QMMMGPOBSA-N 147.221 2.433 0 50 AEAA NNc1ccc2ccccc2c1 1686997 VNICRWVQYFRWDK-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro Oc1ccc(OCC(F)(F)F)cc1 2540428 CWLQMEMHOVBEGW-UHFFFAOYSA-N 192.136 2.333 0 50 AEAA in-vitro c1cc(CNC[C@@H]2CCCO2)cs1 7524988 ZFFUGRZKROKZCW-JTQLQIEISA-N 197.303 2.017 0 50 AEAA CCOc1ccc(O)c(F)c1F 21985202 PKIYFPSPIFCDDB-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA CC(=O)c1ccc(Cl)cc1N 34091825 YJWZHHLRVPCSGP-UHFFFAOYSA-N 169.611 2.125 0 50 AEAA in-vitro COC(=O)N1CCC[C@@H]2CCCC[C@@H]21 135861280 YPUORJXLHVMEMQ-UWVGGRQHSA-N 197.278 2.407 0 50 AEAA CC1(C)CC(F)(F)CC[C@@H]1N 1772717917 IMAPSEYJFXVMFW-LURJTMIESA-N 163.211 2.159 0 50 AEAA CC(C)(C)Oc1cccc(C=O)n1 154015 MGCFGUKZOQKUSP-UHFFFAOYSA-N 179.219 2.071 0 50 AEAA in-vitro CCCN(CCO)CC1CCCCC1 277501 ITYKOHONPPUVHK-UHFFFAOYSA-N 199.338 2.271 0 50 AEAA Cc1n[nH]c(C)c1-c1ccccc1O 3181749 DVDUHUNOCIILFA-UHFFFAOYSA-N 188.230 2.399 0 50 AEAA Cc1cc(C)c(C)c(OCCCN)c1 4206328 YLBULYDKNCXXNR-UHFFFAOYSA-N 193.290 2.339 0 50 AEAA in-vitro CC(C)(C)c1nc2cncc(O)c2o1 66054434 WHRWLBNMDGQNEZ-UHFFFAOYSA-N 192.218 2.226 0 50 AEAA in-vitro Cc1noc(C2CCCC2)c1C(=O)O 127545319 RUIUJPITJMNEBC-UHFFFAOYSA-N 195.218 2.339 0 50 AEAA COc1cc2ccncc2cc1OC 401194 JAJVYESKUNMYPN-UHFFFAOYSA-N 189.214 2.252 0 50 AEAA in-vitro c1ccc2occc2c1 1591814 IANQTJSKSUMEQM-UHFFFAOYSA-N 118.135 2.433 0 50 AEAA endogenous,world CCC(C)(C)C 1699511 HNRMPXKDFBEGFZ-UHFFFAOYSA-N 86.178 2.443 0 50 AEAA CC1(C)CCC[C@@]2(C)OC(=O)C=C12 2018181 IMKHDCBNRDRUEB-LLVKDONJSA-N 180.247 2.438 0 50 AEAA endogenous,in-man CCCCC[C@@H](O)C(F)(F)F 2506799 YFVHSPAONQXAIB-ZCFIWIBFSA-N 170.174 2.490 0 50 AEAA Cc1ccc(Cl)c2c(=O)cc[nH]c12 2564354 HUJSYRCRGDUOLO-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro Clc1ccc([C@H]2CNCCO2)cc1 11803035 ANGMDOVGFNZDLQ-SNVBAGLBSA-N 197.665 2.001 0 50 AEAA in-vitro CCCOc1cccc([C@@H](C)N)c1 19737244 GOORERYFOCDRFX-SECBINFHSA-N 179.263 2.495 0 50 AEAA in-vitro CCCN(C)C[C@@H](O)c1ccccc1 37693943 KIPKIWWUICXYSM-GFCCVEGCSA-N 193.290 2.062 0 50 AEAA COCCOc1cccc(Cl)c1 70234155 HSQFRMUKYJMRDN-UHFFFAOYSA-N 186.638 2.365 0 50 AEAA CCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 244420928 YTMWTOGBJVLCHE-RCWTZXSCSA-N 195.306 2.337 0 50 AEAA CC(=O)c1c(F)ccnc1Cl 306688420 MTDVJMURAVANRI-UHFFFAOYSA-N 173.574 2.077 0 50 AEAA CC[C@H](N)[C@@]1(O)CCCC[C@H]1CC 958528470 UAGHDDIVMAXNCH-OUAUKWLOSA-N 185.311 2.055 0 50 AEAA Nc1ccc(F)c(Cl)c1 157622 YSEMCVGMNUUNRK-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA biogenic C[C@@H](CN(C)C)C(=O)c1ccccc1 186018 IBKTXALXQACSRE-JTQLQIEISA-N 191.274 2.067 0 50 AEAA in-vitro CCCO[C@H]1OC(=O)c2ccccc21 2172044 DKKKJUOXSSKXPX-NSHDSACASA-N 192.214 2.282 0 50 AEAA CCCCn1c(=O)[nH]c2ccccc21 2484789 IDAMRRQTIRIFIA-UHFFFAOYSA-N 190.246 2.130 0 50 AEAA CC(C)(C)c1ccc(C(=O)O)c(O)c1 5950635 DEZCCOKUEFEDGQ-UHFFFAOYSA-N 194.230 2.388 0 50 AEAA CCNCCOc1cccc(Cl)c1 19094294 BTMVOFNZKPQLOV-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA Clc1ccccc1C1CNC1 44135310 ZMKGFUUMMCARDM-UHFFFAOYSA-N 167.639 2.027 0 50 AEAA in-vitro CC[C@H]1CCC[C@@H](CC)N1 96027406 PPRWPCMILDCTGF-DTORHVGOSA-N 141.258 2.317 0 50 AEAA CCc1ccc2nc(NC)[nH]c2c1 201514454 ALGBMOSYDBHEHM-UHFFFAOYSA-N 175.235 2.167 0 50 AEAA Cc1nc2cc(C)c(C)cc2[nH]1 31202 AFNRMRFWCAJQGP-UHFFFAOYSA-N 160.220 2.488 0 50 AEAA Nc1ccc(C(=O)c2ccccc2)cc1 155146 RBKHNGHPZZZJCI-UHFFFAOYSA-N 197.237 2.500 0 50 AEAA O=c1cc(O)c2ccc(Cl)cc2o1 2524566 PKVBFOLFCIJRRE-UHFFFAOYSA-N 196.589 2.152 0 50 AEAA CNc1c(C)cccc1COC 15021241 YWMSSFJXQDPVDJ-UHFFFAOYSA-N 165.236 2.183 0 50 AEAA O=C(O)/C=C\c1c(F)cccc1F 22016541 JMUOYANNVIFGFN-PLNGDYQASA-N 184.141 2.063 0 50 AEAA Oc1cnc2ccsc2c1 51951684 ZVIDGVLPNKUNTL-UHFFFAOYSA-N 151.190 2.002 0 50 AEAA CC(C)(C)CCCN1CCC[C@@H](O)C1 225449378 QSMFTCDEHXVHCE-LLVKDONJSA-N 199.338 2.269 0 50 AEAA CCCC[C@]1(O)C[C@H](C)N(C)C[C@H]1C 244774230 PPZFTLDTFSBLGL-WOPDTQHZSA-N 199.338 2.268 0 50 AEAA c1ccc(-c2cc3ccncn3n2)cc1 2080383926 DPTKULJUGZLUFY-UHFFFAOYSA-N 195.225 2.396 0 50 AEAA Cc1ccc2ncoc2c1 163970 SZWNDAUMBWLYOQ-UHFFFAOYSA-N 133.150 2.136 0 50 AEAA in-vitro Cc1ccc(C(=O)O)c(C)c1 388239 BKYWPNROPGQIFZ-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA in-vitro,metabolite COc1ccc(F)c(C)c1 389595 XZBXPBDJLUJLEU-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro CSc1nc(C)cc(Cl)n1 393604 ALMBOXQFPLQVLF-UHFFFAOYSA-N 174.656 2.160 0 50 AEAA in-vitro O=C(O)CS/C=C/c1ccccc1 1684357 IUEVBKDVPSQVLM-VOTSOKGWSA-N 194.255 2.475 0 50 AEAA in-vitro CC(C)(O)CCc1ccccc1 1691037 YXVSKJDFNJFXAJ-UHFFFAOYSA-N 164.248 2.390 0 50 AEAA endogenous,in-man C=COC1CCCCC1 1701837 VGIYPVFBQRUBDD-UHFFFAOYSA-N 126.199 2.479 0 50 AEAA in-vitro COC(=O)c1cc2c(s1)CCCC2 3887000 DRUHJJUOXRIIEJ-UHFFFAOYSA-N 196.271 2.414 0 50 AEAA CC[C@]1(O)C[C@@H](C)SC[C@@H]1C 5317550 BUYMPURQWOQKKF-YIZRAAEISA-N 174.309 2.289 0 50 AEAA CC(C)CCNCc1cccnc1 12382220 FWAXCJBRNYIZRN-UHFFFAOYSA-N 178.279 2.217 0 50 AEAA O=[S@](c1ccccc1)C(F)(F)F 33961674 WZAJOJWOOXXUCT-LBPRGKRZSA-N 194.177 2.314 0 50 AEAA in-vitro Nc1ccc(O)c(Cl)c1Cl 44831185 OQHWFUQNSLMSBG-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA CCNC(=N)Nc1cccc(C)c1C 52069754 HRYCJMFSGJIGNQ-UHFFFAOYSA-N 191.278 2.260 0 50 AEAA O=Cc1ccc(F)c2cccnc12 68590177 CAVLCVOHYPZDAM-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA in-vitro O=C1CCC2(CC1)CC2(F)F 217399009 RXGUBKPAVIABEV-UHFFFAOYSA-N 160.163 2.155 0 50 AEAA CCn1c(C)nc2cc(O)ccc21 226164 NYOHOCQIVJTLKT-UHFFFAOYSA-N 176.219 2.070 0 50 AEAA CC(C)c1ccc(CN)cc1 1691012 YQSHYGCCYVPRDI-UHFFFAOYSA-N 149.237 2.269 0 50 AEAA in-vitro CCCC(=O)CC(C)C 1845920 AKRJXOYALOGLHQ-UHFFFAOYSA-N 128.215 2.402 0 50 AEAA CCC[n+]1ccc(C)c(C)c1 2156577 AYMKSZFRUUGFHB-UHFFFAOYSA-N 150.245 2.001 0 50 AEAA Clc1ccsc1 2168778 QUBJDMPBDURTJT-UHFFFAOYSA-N 118.588 2.402 0 50 AEAA in-vitro CCCN[C@H](C)C(C)C 19091306 FUUDGATULFIMIN-MRVPVSSYSA-N 129.247 2.031 0 50 AEAA in-vitro CCCC[C@@H](C)C[C@H](N)CC(=O)O 34371021 XKWDZEJCUWTBOM-BDAKNGLRSA-N 187.283 2.005 0 50 AEAA Nc1ccc(OC(F)(F)F)c(F)c1 36533703 NDCPAIUBKAIJTK-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA Nc1cc2cc(Cl)ccc2cn1 91692374 DNUVOMZZYSNDSU-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro O=C(O)[C@@H]1CCC[C@H]2C[C@H]2CC1 536953092 UBZUPTPVECHPTR-HRDYMLBCSA-N 168.236 2.287 0 50 AEAA CC(=O)c1cccc2ncc(O)cc12 584907078 ROHHKNIPMITETN-UHFFFAOYSA-N 187.198 2.143 0 50 AEAA NC(=O)CC12CC3CC(CC(C3)C1)C2 85533 BWHDTKLVHSIHSQ-UHFFFAOYSA-N 193.290 2.078 0 50 AEAA Brc1ccc2c(c1)CCN2 156461 QEDCHCLHHGGYBT-UHFFFAOYSA-N 198.063 2.417 0 50 AEAA in-vitro O=C1CCCC[C@@H]1c1ccccn1 165084 CBHNZTYRFKGUGD-SECBINFHSA-N 175.231 2.308 0 50 AEAA in-vitro Brc1ccc2[nH]ncc2c1 233377 STVHMYNPQCLUNJ-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vivo O=Cc1ccc(N2CCCC2)cc1 309037 DATXHLPRESKQJK-UHFFFAOYSA-N 175.231 2.099 0 50 AEAA in-vitro CCCC(=O)c1ccc(N)cc1 389319 CYCSOZSEBPZGPC-UHFFFAOYSA-N 163.220 2.252 0 50 AEAA in-vitro Clc1ccc([C@@H]2CNCCO2)cc1 2526854 ANGMDOVGFNZDLQ-JTQLQIEISA-N 197.665 2.001 0 50 AEAA in-vitro CC(C)(CO)COCc1ccccc1 2559872 SGGGHAPHBMPBBV-UHFFFAOYSA-N 194.274 2.222 0 50 AEAA in-vitro CC(C)=C(Cl)N(C)C 2570096 GQIRIWDEZSKOCN-UHFFFAOYSA-N 133.622 2.038 0 50 AEAA O=C(NC1CCCC1)C1CCCC1 2748045 SQIDXPKMRVYOHC-UHFFFAOYSA-N 181.279 2.235 0 50 AEAA CCOc1ccc([C@@H](C)N)cc1F 3705582 OFDISMSWWNOGFW-SSDOTTSWSA-N 183.226 2.244 0 50 AEAA in-vitro N[C@H]1CCCc2ccccc21 3861295 JRZGPXSSNPTNMA-JTQLQIEISA-N 147.221 2.023 0 50 AEAA in-vivo Nc1c(F)cccc1C(F)(F)F 4240283 CQSFHEFEKDRLKE-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro Cc1ccc(O)c2c1OCC21CC1 150147231 LLYNXXLRUNWGKK-UHFFFAOYSA-N 176.215 2.125 0 50 AEAA CC(C)(C)c1coc([C@H]2CCCN2)n1 258233287 ZQVXKSLCFZMMNO-MRVPVSSYSA-N 194.278 2.397 0 50 AEAA CCC(F)(F)C(C)(C)C(=O)OC 521399376 ANXRYZBJGRXLTD-UHFFFAOYSA-N 180.194 2.231 0 50 AEAA N[C@@H](C1CC1)C1(O)CCCCCCC1 958527479 ACMGVHCBENCVOR-NSHDSACASA-N 197.322 2.199 0 50 AEAA O=C(O)c1sccc1Cl 82016 BXEAAHIHFFIMIE-UHFFFAOYSA-N 162.597 2.100 0 50 AEAA in-vitro CC(C)(C)NC(=O)c1ccccc1F 388980 BQTOGGBBTUSQOE-UHFFFAOYSA-N 195.237 2.354 0 50 AEAA CC[C@H](C)N[C@H](C)CC 1648191 OBYVIBDTOCAXSN-OCAPTIKFSA-N 129.247 2.173 0 50 AEAA N[C@H]1CCC[C@H]1c1ccccc1 2037168 VNGYTYNUZHDMPP-QWRGUYRKSA-N 161.248 2.281 0 50 AEAA in-man Fc1ccc(F)c([C@@H]2CCCN2)c1 4299177 NCXSNNVYILYEBC-JTQLQIEISA-N 183.201 2.389 0 50 AEAA in-vitro COC(=O)CCCc1cccs1 5996997 FUTXOYOSYBCRBT-UHFFFAOYSA-N 184.260 2.244 0 50 AEAA in-vitro C1CC[C@@H]2CCC[C@H](C1)N2 12343545 QWDHUFQYOCRGFQ-DTORHVGOSA-N 139.242 2.071 0 50 AEAA Fc1ccc2c(Cl)ncnc2c1 12504932 JHBYQJRHJVEKPK-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro O=Cc1ccc2[nH]nc(Cl)c2c1 31776792 PQBPTICJDNOFJF-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro COC(=O)c1cc(Cl)ccc1F 35114737 NFYVEESAHPQMJI-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro Cc1nc2c(F)cccc2cc1N 143258576 IARKJQHRKMYCBU-UHFFFAOYSA-N 176.194 2.265 0 50 AEAA in-vitro Oc1cccc(C23CC(C2)C3)c1 238710771 HCEUSYKJHSJDQL-UHFFFAOYSA-N 160.216 2.444 0 50 AEAA O=C(c1cccs1)C1CC1 39684 PJDFNFSTSCAKPC-UHFFFAOYSA-N 152.218 2.341 0 50 AEAA in-vitro CC(=O)c1cc(Cl)ccc1O 153099 XTGCUDZCCIRWHL-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro CCc1c2ccc(C)n2cc[n+]1CC 270707 HMINLBDZMBXGCF-UHFFFAOYSA-N 189.282 2.118 0 50 AEAA C=Cc1cccc(C=O)c1 2006167 CATOVPRCMWIZLR-UHFFFAOYSA-N 132.162 2.142 0 50 AEAA COc1cc(SC)ccc1C(=O)O 2166978 UOPCPHJGGRTYNC-UHFFFAOYSA-N 198.243 2.115 0 50 AEAA COc1cc(N)c(Cl)cc1C 34363587 KBJTUEYTPBMKAM-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA in-vitro CC(=O)CC(=O)c1cccc(C)c1 139679082 PXAQHQDPAVFKCY-UHFFFAOYSA-N 176.215 2.157 0 50 AEAA CCOCCN[C@@H]1[C@@H](C)CCC[C@H]1C 238854219 MXPWOKYGOYRKNF-GDNZZTSVSA-N 199.338 2.437 0 50 AEAA O[C@H]1C[C@H]2C=C[C@H]1c1ccccc12 247959153 PGMBBRDTYVLHNO-ZHAHWJHGSA-N 172.227 2.188 0 50 AEAA CC(C)c1cnc2cc(C=O)[nH]c2c1 257831831 JNJVFFGBTPCJEQ-UHFFFAOYSA-N 188.230 2.499 0 50 AEAA CCOc1c(F)cc(O)c(C)c1F 261494043 OLPPHUZLBTZDQO-UHFFFAOYSA-N 188.173 2.378 0 50 AEAA C=CC(=O)N1Cc2ccccc2[C@H]1C 848979335 NEAQYRHVZMFRNM-SECBINFHSA-N 187.242 2.276 0 50 AEAA CC[C@](C)(C(=O)O)c1ccccc1 409733 IDZLDUPVMGWZLD-NSHDSACASA-N 178.231 2.439 0 50 AEAA in-vitro CCCCOC(=O)c1cccnc1 1641644 DQULIMIQTCDUAN-UHFFFAOYSA-N 179.219 2.039 0 50 AEAA in-vitro CC[C@H](O)C[C@H](C)CC 2164131 SECKOSOTZOBWEI-SFYZADRCSA-N 130.231 2.194 0 50 AEAA in-vitro COC(F)(F)[C@H](F)C(F)(F)F 2390288 PKMXTDVNDDDCSY-UWTATZPHSA-N 182.063 2.126 0 50 AEAA in-vitro CCOC(=O)N1CCCCCC1 4768898 QTALNDLQMOUACM-UHFFFAOYSA-N 171.240 2.019 0 50 AEAA CCC(=O)c1cc(Cl)ccn1 11919394 BYWBPEJZCDHZJO-UHFFFAOYSA-N 169.611 2.328 0 50 AEAA in-vitro Cc1ncc(Cl)c(N)c1Cl 20413796 FXWROTFWPALSQJ-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA CC(=O)Nc1ccc(C)cc1F 37637112 WHXUSWHUWNRNHT-UHFFFAOYSA-N 167.183 2.093 0 50 AEAA in-vitro COc1cnc(Cl)c(C)c1 39316980 GHLYOKOAECDWQL-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA in-vitro CCOc1cc(N)nc2ccccc12 44123501 RBQHMBIMGVNKGU-UHFFFAOYSA-N 188.230 2.216 0 50 AEAA Nc1cncc2cc(Cl)ccc12 82805220 AWCDJGAMTLNGSX-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC[C@@H](OCCO)c1ccccc1 196650461 GTHAMPAEWGJKFV-LLVKDONJSA-N 180.247 2.147 0 50 AEAA CCOC(=O)c1[nH]c(C)c(C)c1C 50254 WBOGFZDTCIQHSX-UHFFFAOYSA-N 181.235 2.117 0 50 AEAA COc1ccccc1Br 164469 HTDQSWDEWGSAMN-UHFFFAOYSA-N 187.036 2.458 0 50 AEAA in-vitro CC[C@@H]1NCCc2ccccc21 5337549 UDWVZWUSBKDYPY-NSHDSACASA-N 161.248 2.283 0 50 AEAA in-vitro CCOC(=O)c1csc(C(C)C)n1 8614799 AQWWEQDAHKVXMK-UHFFFAOYSA-N 199.275 2.443 0 50 AEAA in-vitro C[C@@H](O)c1cc(F)ccc1F 12506480 RCPAVJXGLFKACE-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro CCOC(=O)CCc1ccc(F)cc1 36456228 RFDMUTQYDLCBFL-UHFFFAOYSA-N 196.221 2.321 0 50 AEAA in-vitro O=C(O)c1cccc2occc12 40448860 WFAPIZKLEVLUMX-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA in-vitro Cc1cc(NC2CC2)nc(Cl)n1 52814228 UVTADUQYEZQCAM-UHFFFAOYSA-N 183.642 2.013 0 50 AEAA in-vitro CC1=NC[C@@H](C)c2ccncc21 196366663 OCOYVHIKECXFRV-SSDOTTSWSA-N 160.220 2.008 0 50 AEAA COc1ccc2nc(F)sc2c1 238381112 JPYANPPDYUKYAS-UHFFFAOYSA-N 183.207 2.444 0 50 AEAA FC1(F)CC[C@@H]2CCCN[C@@H]2C1 307441908 ZWMRMHGHVOECKS-JGVFFNPUSA-N 175.222 2.174 0 50 AEAA CCn1c(C)[n+](CC)c2ccccc21 162460 YEQZDWAAWCZZFB-UHFFFAOYSA-N 189.282 2.277 0 50 AEAA c1ccc(CNCc2ccncc2)cc1 575253 LORNZWHHOVIGHG-UHFFFAOYSA-N 198.269 2.371 0 50 AEAA in-vitro CC1=C[C@H]2CC[C@@H]1C2 1721662 HTENSGOZPYEMCG-HTQZYQBOSA-N 108.184 2.363 0 50 AEAA COc1cccc(C2CCNCC2)c1 2577367 NONQCMNVMIGQEE-UHFFFAOYSA-N 191.274 2.162 0 50 AEAA in-vitro Fc1ccccc1[C@@H]1CCCN1 3732301 NOJCVVKIBLHAGW-JTQLQIEISA-N 165.211 2.250 0 50 AEAA in-vitro Cc1cc(C(=O)O)c2ncccc2c1 6070540 UUDPHSBAQDGNLA-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA CCCN(CCO)[C@H]1CCC[C@@H](C)C1 16663313 NBSZUZVRSOMROT-NEPJUHHUSA-N 199.338 2.269 0 50 AEAA Nc1ccncc1-c1ccccc1 47207257 GRTBROPARUQBTJ-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro COc1cc(C)cc(Cl)n1 79069442 VZSDUELFJLOABU-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA CCOC(=O)[C@@H]1CCCC(F)(F)C1 95936106 OHHDPRPORLBFLA-SSDOTTSWSA-N 192.205 2.375 0 50 AEAA CCc1cccc(C2(N)CC2)c1 95938188 GVBJEUUHBARLIB-UHFFFAOYSA-N 161.248 2.197 0 50 AEAA Cc1nc2c(nc1Cl)CCCC2 215946746 GGJVJFMPWRMCRP-UHFFFAOYSA-N 182.654 2.317 0 50 AEAA O=C(O)c1cc(F)c(F)cc1Cl 164784 CGFMLBSNHNWJAW-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA biogenic,in-vitro CNC(=O)Nc1ccc(Cl)cc1 392864 XOXCBXRQHPLFNA-UHFFFAOYSA-N 184.626 2.091 0 50 AEAA Cc1c(N)cccc1Br 403484 IILVSKMKMOJHMA-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro COc1ccc2c(N)cccc2c1 1558593 CMKNPNIVLBZAPR-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA in-vitro OCCSCc1ccc(F)cc1 1580148 ZPOGPEPCFFSJEK-UHFFFAOYSA-N 186.251 2.051 0 50 AEAA in-vitro O=C(c1cccs1)C(F)(F)F 2168542 CZYKJGCKVBXLGF-UHFFFAOYSA-N 180.150 2.493 0 50 AEAA Oc1c(F)ccc(Cl)c1F 2381671 CCLYWHXHYLQWQK-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro COc1ccc2oc(=S)[nH]c2c1 2505851 QGTUVLRFJOUWBN-UHFFFAOYSA-N 181.216 2.499 0 50 AEAA in-vitro CCC(=O)c1ccc(NC(C)=O)s1 3164441 OQEYQEKRBWKDEI-UHFFFAOYSA-N 197.259 2.299 0 50 AEAA Clc1cc(Cl)n2ccnc2n1 4204219 WMHORUUVAKBDSV-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro CC(=O)O[C@H]1CCc2ccccc21 5434316 BZZWYQKRGRYJAX-NSHDSACASA-N 176.215 2.237 0 50 AEAA in-vitro C[C@H]1CCc2c(CO)csc2C1 12417834 XLMAEWQHUUGJMV-ZETCQYMHSA-N 182.288 2.365 0 50 AEAA CCCc1cncnc1Cl 19091768 XFPJNYIBYZTJES-UHFFFAOYSA-N 156.616 2.083 0 50 AEAA O=C1OCc2c(Cl)cccc21 33755738 PLBDNGRGWFOSCH-UHFFFAOYSA-N 168.579 2.010 0 50 AEAA in-vitro Nc1ccc(OC(F)(F)F)cc1F 34295770 HDDJDTDRGKHRBG-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA CCCc1cc(C(=O)O)ccc1F 36404505 CWGCZLDQVNFBMO-UHFFFAOYSA-N 182.194 2.476 0 50 AEAA O=C(c1ccccc1)[C@H]1CCCCN1 58327477 OXNQBVSEZJBIRI-LLVKDONJSA-N 189.258 2.011 0 50 AEAA in-vitro Cc1c(F)ccc2c(C=O)c[nH]c12 95100139 LDUOKLSFGWBBCX-UHFFFAOYSA-N 177.178 2.428 0 50 AEAA Nc1ccc(-c2ccc(C=O)o2)cc1 95494836 SPYNZPSJGDIPKJ-UHFFFAOYSA-N 187.198 2.341 0 50 AEAA biogenic O=C(O)C=Cc1ccccc1Cl 1857777718 KJRRTHHNKJBVBO-UHFFFAOYSA-N 182.606 2.438 0 50 AEAA CC1=C(C(=O)O)Cc2ccccc21 406928 RONBYWGSEXDEKC-UHFFFAOYSA-N 174.199 2.101 0 50 AEAA in-vitro Nc1c(Cl)c(F)nc(F)c1Cl 1840989 BEGINUFBBRTGBH-UHFFFAOYSA-N 198.987 2.249 0 50 AEAA CC[C@H](C)C(=O)Nc1ccccc1N 8703392 RVOMNSYDHZDQHM-QMMMGPOBSA-N 192.262 2.253 0 50 AEAA in-vitro Cc1ccc(-c2cc(CO)no2)cc1 26420999 YPDITGIFBYDNAC-UHFFFAOYSA-N 189.214 2.142 0 50 AEAA in-vitro CC(=O)CCC(F)=C(F)F 64370232 SUQPKJLPGSQERM-UHFFFAOYSA-N 152.115 2.433 0 50 AEAA in-vitro O=C(O)c1cnc2cccc(F)c2c1 91692876 XQTAMMFETWWSQG-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro O=Cc1conc1Cc1ccccc1 238683280 GXDDBXPNSXGXKZ-UHFFFAOYSA-N 187.198 2.078 0 50 AEAA in-vitro CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@@H]12 238809394 RGVQNSFGUOIKFF-LDMBFOFVSA-N 192.258 2.150 0 50 AEAA C=CC(=O)Nc1c(C)noc1C(C)C 1353217043 ZBKUNSRITOTTAY-UHFFFAOYSA-N 194.234 2.231 0 50 AEAA COc1ccc(OC)c(C)c1C 400275 WSFDNTMCFUSSDT-UHFFFAOYSA-N 166.220 2.321 0 50 AEAA in-vitro Cc1nc(Cl)sc1C 34263674 UTMPHXLKDRAIDK-UHFFFAOYSA-N 147.630 2.413 0 50 AEAA in-vitro Clc1cnc2ncccc2c1 38246837 JMXCJYDVRCEOMI-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro COC(=O)C[C@H]1CCC[C@H](C)C1 196327194 NAKOHSPXIXFYIF-IUCAKERBSA-N 170.252 2.376 0 50 AEAA OCc1ccc(F)c(F)c1Cl 212786560 MASVYDIBDJYTMP-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA Nc1cc(Cl)c(Cl)cc1CO 225392948 YJOAFNZUPHEZSQ-UHFFFAOYSA-N 192.045 2.068 0 50 AEAA in-vitro O[C@@H]1C[C@H]2c3ccccc3[C@H]1[C@@H]1C[C@H]21 248003753 RVKLCRLOJBMQHT-MLGHIDQZSA-N 186.254 2.268 0 50 AEAA Nc1ccc(-c2cn[nH]c2)c(Cl)c1 1857779411 OFXVJLUPDYKGAW-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA O=C(NCCC1=CCCCC1)C1CC1 357406 ZCCSZIUSYSKPMV-UHFFFAOYSA-N 193.290 2.403 0 50 AEAA CCOC(CC)(OCC)OCC 391832 FGWYWKIOMUZSQF-UHFFFAOYSA-N 176.256 2.160 0 50 AEAA Cc1ccc(N(C)C)cc1 1577032 GYVGXEWAOAAJEU-UHFFFAOYSA-N 135.210 2.061 0 50 AEAA Clc1ccccc1OC[C@@H]1CO1 2044186 IYFFPRFMOMGBGB-ZETCQYMHSA-N 184.622 2.118 0 50 AEAA CCOC(F)(F)C(F)(F)F 2386468 CRJVPUWOURIOCW-UHFFFAOYSA-N 164.073 2.178 0 50 AEAA in-vitro CC12CCC(O)(CC1)CC2 2570419 JWGWSFMJBKXMGZ-UHFFFAOYSA-N 140.226 2.092 0 50 AEAA Cc1cc(F)cc(F)c1F 2572380 ZQWBCGBMUFLFPC-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA Cc1cc(C(=O)OC(C)C)c(N)s1 2753550 SQYDOEVIKFRLKX-UHFFFAOYSA-N 199.275 2.204 0 50 AEAA in-vitro CCC[C@@H](N)c1ccccc1 3333291 XHOXKVFLASIOJD-SNVBAGLBSA-N 149.237 2.487 0 50 AEAA in-vitro COc1cc(OC)c2ccccc2n1 13282266 XSZBLRGKCBUWRJ-UHFFFAOYSA-N 189.214 2.252 0 50 AEAA O=Cc1cc(O)cc2ccccc12 39426980 PLCQXZXTFCITAJ-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA CSc1ccc(N)c(F)c1 71790063 ZINVZVDSYNURHM-UHFFFAOYSA-N 157.213 2.130 0 50 AEAA in-vitro CCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 251231357 QEONNNHTLGHNNF-OPRDCNLKSA-N 183.295 2.337 0 50 AEAA CC1(C)CCC(=O)C[C@H]1n1cccn1 725363212 ZJCGYOHCKUUWLB-SNVBAGLBSA-N 192.262 2.203 0 50 AEAA CC(C)COc1ccccc1O 61953 PBVUSKGIFXCUMR-UHFFFAOYSA-N 166.220 2.427 0 50 AEAA in-vitro O=C1CCCN1c1ccccc1Cl 401350 UCCTWLQOBSQILV-UHFFFAOYSA-N 195.649 2.467 0 50 AEAA CC[C@@](C)(O)Cc1ccccc1 1597480 FTZBYXCNXOPJEL-LLVKDONJSA-N 164.248 2.390 0 50 AEAA in-vitro Cc1ccc(OC(F)F)c(N)c1 2558532 IKGVZZIMSLQACZ-UHFFFAOYSA-N 173.162 2.179 0 50 AEAA C[C@H](O)CCCc1ccccc1 6020606 ZFVFQRLBTBBQSK-JTQLQIEISA-N 164.248 2.390 0 50 AEAA Fc1ccc(-c2nnco2)c(F)c1 40350594 MRHPBLVDSJLJND-UHFFFAOYSA-N 182.129 2.015 0 50 AEAA O=C(O)c1cncc2ccc(F)cc12 958659418 CLOAASBHTUUEBW-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA C[C@H]1CC(=O)CC(C)(C)C1 2040259 POSWICCRDBKBMH-ZETCQYMHSA-N 140.226 2.402 0 50 AEAA OCCC/C=C/c1ccccc1 2559108 QBQBSEZWJAWWCT-WEVVVXLNSA-N 162.232 2.472 0 50 AEAA in-vitro Cc1cccc(C(=O)O)c1Cl 2571853 LWOKLXMNGXXORN-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro CCOc1ccc([C@H](C)N)cc1F 3705583 OFDISMSWWNOGFW-ZETCQYMHSA-N 183.226 2.244 0 50 AEAA in-vitro C/C(=C\c1ccccc1)CO 4528544 LLNAMUJRIZIXHF-VQHVLOKHSA-N 148.205 2.082 0 50 AEAA C[C@H](O)c1cc(F)ccc1F 12506471 RCPAVJXGLFKACE-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro Nc1cccc(F)c1Br 12648832 XZRSXRUYZXBTGD-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro COc1cnc(Cl)c(Cl)c1 15684459 JQHLCLPLUWFPFE-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA O=C(O)[C@H]1C[C@H]1c1ccc(F)c(F)c1 37380565 CSLVZAGSOJLXCT-BQBZGAKWSA-N 198.168 2.153 0 50 AEAA in-vitro COC(=O)c1cc(C)sc1C 39213985 KOGORHFMKHFVQW-UHFFFAOYSA-N 170.233 2.152 0 50 AEAA CC(C)Oc1ccc(C=O)c(F)c1 88189862 RJOOMVDJWKWFDU-UHFFFAOYSA-N 182.194 2.425 0 50 AEAA CC(C)C(=O)[C@H]1CCCCCC1=O 112750696 XZOFBVSEEBMFHC-VIFPVBQESA-N 182.263 2.361 0 50 AEAA COC1=C[C@H]2C=CC=C[C@H]1C=C2 137680982 RJLYXCOYFVOMLM-UWVGGRQHSA-N 160.216 2.445 0 50 AEAA NCc1cccc(C23CC(C2)C3)c1 238643829 BPDQVLNRPXGMNY-UHFFFAOYSA-N 173.259 2.197 0 50 AEAA Cc1cc(Cl)cnc1F 2384024 JUDDLKSLYAIQDR-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro Cc1cc(Cl)c2[nH]ccc(=O)c2c1 2564357 CBNOHMAHSAFTKQ-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro Cc1nc(Br)cs1 4198751 LYRXILTUZBBMNS-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CC(C)(Nc1ccc(F)cc1)C(=O)O 4264405 KYFUAIULXKNUIY-UHFFFAOYSA-N 197.209 2.101 0 50 AEAA c1csc(N2CCCCC2)n1 14989048 XSHHZEANTJNOHO-UHFFFAOYSA-N 168.265 2.133 0 50 AEAA in-vitro CCCc1cc(C(=O)O)ccc1O 45930440 BXMIALYGTOMKCD-UHFFFAOYSA-N 180.203 2.043 0 50 AEAA CC[C@H]1CCC(=O)C[C@@H]1N1CCCC1 725359991 HWDDQQZPHJLZKY-JQWIXIFHSA-N 195.306 2.230 0 50 AEAA CC1CCC(CC(=O)O)CC1 389560 OQZGYMRYZAKXAF-UHFFFAOYSA-N 156.225 2.287 0 50 AEAA O=C(O)c1snc(Cl)c1Cl 1996304 HQZKNCJWLIWCSV-UHFFFAOYSA-N 198.030 2.148 0 50 AEAA in-vitro CC(C)OC(=O)c1ccccc1 2040153 FEXQDZTYJVXMOS-UHFFFAOYSA-N 164.204 2.252 0 50 AEAA endogenous,in-man Cc1ccc(N[C@H](C)C(=O)O)cc1C 4244774 UXGOZGJGLUEQCM-SECBINFHSA-N 193.246 2.188 0 50 AEAA COc1ccc(CCC(=O)O)c(C)c1 5379159 HXVXYOSXSAOTAU-UHFFFAOYSA-N 194.230 2.021 0 50 AEAA Fc1ccc2ncnc(Cl)c2c1 11757224 XIKGISGZFBCGDW-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro CNCc1cccc(SC)c1 15635400 ATRLHJZOUVMIHW-UHFFFAOYSA-N 167.277 2.128 0 50 AEAA in-vitro CCOC(=O)C1(CC)CCC1 32915092 HTLROCVGBPGLEB-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA CN(C)c1cccc(C(F)(F)F)n1 66318995 ZWIMUDVIHGISKX-UHFFFAOYSA-N 190.168 2.166 0 50 AEAA CC(=O)Nc1ccccc1Cl 38614 KNVQTRVKSOEHPU-UHFFFAOYSA-N 169.611 2.298 0 50 AEAA biogenic,in-vitro CCc1ccc2[nH]c(C(=O)O)cc2c1 394688 SJOATWVSOUYAPP-UHFFFAOYSA-N 189.214 2.429 0 50 AEAA in-vitro CC(C)(C)OC(=O)c1ccc(N)cc1 1663911 KYORUZMJUKHKFS-UHFFFAOYSA-N 193.246 2.224 0 50 AEAA in-vitro C[C@H]1CCC[C@@H]1C 1699532 RIRARCHMRDHZAR-BQBZGAKWSA-N 98.189 2.443 0 50 AEAA in-vitro CCCNC(=O)NC1CCCCC1 1719443 GRLSYRNKNDLBAO-UHFFFAOYSA-N 184.283 2.028 0 50 AEAA CCCCc1ccc(C(N)=O)cc1 2030594 KFINRIKJBULSTD-UHFFFAOYSA-N 177.247 2.128 0 50 AEAA CCCCCCC(=O)OC 2041110 XNCNNDVCAUWAIT-UHFFFAOYSA-N 144.214 2.130 0 50 AEAA endogenous,in-man Cc1c(F)c(F)c(CO)c(F)c1F 2506527 PJCSTULKVNHEGW-UHFFFAOYSA-N 194.127 2.044 0 50 AEAA in-vitro CCCOc1ccccc1N 2650244 AXXYMKMFXNCXGM-UHFFFAOYSA-N 151.209 2.058 0 50 AEAA in-vitro CCCCOC(=O)[C@@]12CCCC[C@@H]1O2 4578661 QRTSHBQBKCWJGF-GXSJLCMTSA-N 198.262 2.041 0 50 AEAA Cc1ccnc(F)c1Br 8698249 SXBCGEAJVXDYBL-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CC(C)CN1CCC(C)CC1 15442181 LXUPXMWINMNCGJ-UHFFFAOYSA-N 155.285 2.374 0 50 AEAA Cc1ccn2c([C@H](C)O)c(C)nc2c1 31913541 GIWVMOLVJGBOBQ-VIFPVBQESA-N 190.246 2.004 0 50 AEAA Cc1sc(N)nc1-c1ccncc1 41656882 AKYZKFLSTPYQAG-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA COc1cc2[nH]ccc2cc1C 44185493 DYUQQIYVHISYAL-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA in-vitro Cc1c[nH]c2c1C(=O)CC(C)(C)C2 77050231 REGIWYJKSKEPMU-UHFFFAOYSA-N 177.247 2.478 0 50 AEAA CCCOc1cccc(N)c1 1749509 VPAHCDXFLUSULH-UHFFFAOYSA-N 151.209 2.058 0 50 AEAA in-vitro CCOP(=O)(OCC)C(F)F 2557000 VVFGLBKYBBUTRO-UHFFFAOYSA-N 188.110 2.475 0 50 AEAA in-vitro Cc1ccc2c(c1)CCC2=O 19810457 KBHCTNGQJOEDDC-UHFFFAOYSA-N 146.189 2.124 0 50 AEAA in-vitro C1=C[C@@H]2C=C[C@H](C=C1)C2 71785487 IHYGTTYKWKUIBR-DTORHVGOSA-N 118.179 2.305 0 50 AEAA FC(F)(F)c1cccc2c1CNC2 71791093 GEPUADVOHGHQBZ-UHFFFAOYSA-N 187.164 2.309 0 50 AEAA in-vitro COc1cc(Cl)cc(Cl)n1 72204489 DHWHMXYTPKDBSY-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro O=C(O)c1cc(F)cc2c1CCC2 145833729 OKXDPVGLEHYVHX-UHFFFAOYSA-N 180.178 2.013 0 50 AEAA COP(=O)(C[Si](C)(C)C)OC 170159305 QBHFBIHXALNDCB-UHFFFAOYSA-N 196.259 2.350 0 50 AEAA CC[C@]1(C)O[C@](C)(CC)C[C@H]1O 256010852 XHMBCZZQJZWXJM-BBBLOLIVSA-N 172.268 2.105 0 50 AEAA Cc1onc(-c2ccccc2)c1O 306165445 BUZWHWOBEFSFJI-UHFFFAOYSA-N 175.187 2.356 0 50 AEAA Cc1nn(C(C)(C)C)c(C)c1C=O 159400 WQHXOHHEPNBXMF-UHFFFAOYSA-N 180.251 2.067 0 50 AEAA in-vitro COC[C@@H](C)NCc1cccc(C)c1 263125 GKPUKIMRCPIANO-LLVKDONJSA-N 193.290 2.120 0 50 AEAA in-vitro c1ccc2c(c1)sc1[n+]2CCC1 308616 LXBBYAIVMBNZJD-UHFFFAOYSA-N 176.264 2.135 0 50 AEAA c1cc2ccsc2[nH]1 334499 MYTYHLDSYLKPSF-UHFFFAOYSA-N 123.180 2.229 0 50 AEAA CC(C)(C)CC(C)(C)O 1587689 BSYJHYLAMMJNRC-UHFFFAOYSA-N 130.231 2.194 0 50 AEAA Cc1ccc(OCCCC(=O)O)cc1 1694009 UQLYOAIYJDZSQG-UHFFFAOYSA-N 194.230 2.239 0 50 AEAA in-vitro O=NN1CCCC[C@@H]1c1cccnc1 3999316 BXYPVKMROLGXJI-SNVBAGLBSA-N 191.234 2.290 0 50 AEAA endogenous,in-man O=C1CCc2ccc(Cl)cc2C1 6226509 CSIHHNSBJNDXNO-UHFFFAOYSA-N 180.634 2.398 0 50 AEAA in-vitro CNCc1c[nH]c2ccc(C)cc12 15635681 OEIGHBKPEYKJJL-UHFFFAOYSA-N 174.247 2.196 0 50 AEAA in-vitro Cc1ncc(F)cc1Br 76634019 FDUMMEFEKHPQBG-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro Clc1nccnc1C1CCOCC1 139760501 BCISXGFGFNPTSF-UHFFFAOYSA-N 198.653 2.024 0 50 AEAA NCC12CCC(F)(CC1)CC2 144110443 ASOMTLQNFDJTEX-UHFFFAOYSA-N 157.232 2.008 0 50 AEAA C[S@@](=N)(=O)c1ccc(F)cc1F 521399654 BZVOUVJPLQUCPY-GFCCVEGCSA-N 191.202 2.000 0 50 AEAA CCCc1ccc(NC(C)=O)cc1O 157766 WEIMMECSAQVSGO-UHFFFAOYSA-N 193.246 2.303 0 50 AEAA CCC(=O)c1cc(OC)ccc1OC 397485 DKVCHMQHUMLKPO-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro c1ccc([C@@H]2CCCNC2)cc1 2570201 NZYBILDYPCVNMU-LLVKDONJSA-N 161.248 2.154 0 50 AEAA in-vitro COC(=O)c1cc2c(s1)CCC2 4088352 MFMSWHJIFIRYNO-UHFFFAOYSA-N 182.244 2.023 0 50 AEAA in-vitro CNc1ncnc2c1oc1ccccc12 5176364 YPYRENRVFCOOQH-UHFFFAOYSA-N 199.213 2.418 0 50 AEAA CC(F)(F)c1cccnc1 32299478 WFCYXXQJORJHPH-UHFFFAOYSA-N 143.136 2.193 0 50 AEAA in-vitro O=Cc1ccc2scnc2c1 45236082 YMEMSAXFUBUVNV-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro CCc1ccc(N)cc1Cl 82721150 LBGGMEGRRIBANG-UHFFFAOYSA-N 155.628 2.485 0 50 AEAA in-vitro CCc1ccc(/C=C/C(=O)O)s1 286539 YRJXWPXBXAICEY-AATRIKPKSA-N 182.244 2.408 0 50 AEAA CC(C)CCC[C@@H](C)O 2036681 FCOUHTHQYOMLJT-MRVPVSSYSA-N 130.231 2.194 0 50 AEAA Cc1cc2nc([C@@H](C)O)[nH]c2cc1C 2043760 DKRMFBMUPMZVSA-MRVPVSSYSA-N 190.246 2.233 0 50 AEAA in-vitro Cc1cc(C)c(C)c(CO)c1C 2510101 QVMOEEBACLJUFD-UHFFFAOYSA-N 164.248 2.413 0 50 AEAA in-vitro CC(C)[C@H](Oc1ccccc1)C(=O)O 2555582 SACSRILQPQYFIJ-JTQLQIEISA-N 194.230 2.175 0 50 AEAA in-vitro CCOc1ccccc1[C@@H](C)N 3705302 LMUHGWYMCFSWBA-MRVPVSSYSA-N 165.236 2.105 0 50 AEAA in-vitro CSC[n+]1cccc2ccccc21 6259732 ZQPIOFRAIMXVAX-UHFFFAOYSA-N 190.291 2.448 0 50 AEAA CCOc1cc(C)c(O)cc1C 36200207 DWKIFIWDGQIATP-UHFFFAOYSA-N 166.220 2.408 0 50 AEAA Nc1ccc(F)c(C(F)F)c1 39088883 IFWSBTBYKXRINT-UHFFFAOYSA-N 161.126 2.346 0 50 AEAA CC(=O)c1ccnc(C(F)(F)F)c1 66055256 BMONBFLXHMNABJ-UHFFFAOYSA-N 189.136 2.303 0 50 AEAA CN1CC[C@](C)(c2ccccc2)C1 96027276 FDGNGLIFUYSZIQ-LBPRGKRZSA-N 175.275 2.280 0 50 AEAA CC(C)C[C@@H](N)C1(O)CCCCC1 115347755 NQHNLQHVNSSRRN-SNVBAGLBSA-N 185.311 2.055 0 50 AEAA Cc1ccc(NC(=O)C2CC2)cc1 363163 KVERDXMFZFABHO-UHFFFAOYSA-N 175.231 2.344 0 50 AEAA CSc1ccc(O)cc1C 394793 VKALYYFVKBXHTF-UHFFFAOYSA-N 154.234 2.423 0 50 AEAA in-vitro C1CCC2(CC1)CCCN2 1570850 LGKNCSVHCNCJQG-UHFFFAOYSA-N 139.242 2.073 0 50 AEAA in-vitro O=C(O)C1(c2ccccc2)CCC1 1714722 JHZRNLRTNIDFKG-UHFFFAOYSA-N 176.215 2.193 0 50 AEAA in-vitro Sc1ccc(Br)cn1 14982278 JPWXLRZTRDTFMR-UHFFFAOYSA-N 190.065 2.133 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@H]1c1c(F)cccc1F 37380559 ALIVUKPICDOVPV-PHDIDXHHSA-N 198.168 2.153 0 50 AEAA in-vitro Cc1cnc(NC2CC2)nc1Cl 66322952 LNOOZMFJBNCHFY-UHFFFAOYSA-N 183.642 2.013 0 50 AEAA in-vitro CC1(C)CCCC(C)(C)N1[O] 95911108 QYTDEUPAUMOIOP-UHFFFAOYSA-N 156.249 2.375 0 50 AEAA in-vitro O=C1[C@H]2C=CC=C[C@H]1[C@@H]1C=CC=C[C@H]21 101137988 ODYPPHQNEWLUFF-USZNOCQGSA-N 184.238 2.286 0 50 AEAA CC(C)=C[C@@H]1C[C@H]2C[C@H]2C1=O 248151462 BQQHXKCKJZJHLC-DJLDLDEBSA-N 150.221 2.178 0 50 AEAA CC(F)(F)c1ccnc(Cl)n1 1775956001 GCKITAKNLKJIJD-UHFFFAOYSA-N 178.569 2.242 0 50 AEAA CC[C@](C)(O)CC[C@@](C)(O)CC 1687053 WMEDSSFYIKNTNG-UWVGGRQHSA-N 174.284 2.089 0 50 AEAA C/C=C/C(C)C 1699375 LGAQJENWWYGFSN-SNAWJCMRSA-N 84.162 2.219 0 50 AEAA CCC(=O)c1cc(F)ccc1O 2559137 OLVYYKLFIUGMCW-UHFFFAOYSA-N 168.167 2.124 0 50 AEAA in-vitro O=C(O)c1ccc(-c2ccccc2)cn1 2599021 CNCJXSKAKGXNKJ-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CCC[C@@H](C)NC(=O)c1ccncc1 4666438 SUUKYZQHBJZOTO-SECBINFHSA-N 192.262 2.000 0 50 AEAA NC1=Nc2ccccc2CCC1 5731594 JEGIJAOHKFCUAZ-UHFFFAOYSA-N 160.220 2.012 0 50 AEAA CC(=O)c1cc2ccccc2cn1 39069496 NLMXNLJJYMMQIF-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro Cc1cccc(C)c1[C@@H](C)N 39952069 DBGFBJSZKVHNAC-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro Cc1nc2ccc(F)cc2n1C 76209703 VVTHGFWPHULWBD-UHFFFAOYSA-N 164.183 2.021 0 50 AEAA Cc1nc(-c2cccnc2)[nH]c1C 196451610 YRBOFZKUTHIEBW-UHFFFAOYSA-N 173.219 2.089 0 50 AEAA CC(C)CNC(=O)[C@H]1C[C@H]2CC[C@H]1C2 242964080 HKOPGLPHIFMKDB-DCAQKATOSA-N 195.306 2.195 0 50 AEAA Fc1ccc(S)cc1F 404111 BGVRHDQMTMPAEZ-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA in-vitro NCCCC1CCCCC1 2522706 KPOYTMZDCUXJBP-UHFFFAOYSA-N 141.258 2.306 0 50 AEAA in-vitro Fc1cccc(C2CCNCC2)c1 2577350 BCYGJJOHAFKLLF-UHFFFAOYSA-N 179.238 2.293 0 50 AEAA in-vitro C[C@@H](O)CCCc1ccccc1 6036409 ZFVFQRLBTBBQSK-SNVBAGLBSA-N 164.248 2.390 0 50 AEAA Cc1cc(C)c2[nH]c(=O)ccc2c1 65337238 XZUCGWFQXJFKRF-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA COC(=O)c1sc(C)nc1C(C)C 72323983 SYFAJDXTSHIIHX-UHFFFAOYSA-N 199.275 2.362 0 50 AEAA CCc1cc(F)c(F)cc1N 238328948 ZLYDYJAXQOFLHN-UHFFFAOYSA-N 157.163 2.109 0 50 AEAA Cc1cc(F)ccc1N1CCCC1=O 1267971648 QAXKHAALKSZZKF-UHFFFAOYSA-N 193.221 2.261 0 50 AEAA CNC1C2CC3CC(C2)CC1C3 2023257 VSKMVAJFNWCWPG-UHFFFAOYSA-N 165.280 2.031 0 50 AEAA in-vitro CCSc1ccccc1C(=O)O 4205620 GLGKZKZNXSHACI-UHFFFAOYSA-N 182.244 2.497 0 50 AEAA in-vitro CCCCNC(=O)c1cccc(F)c1 5707640 UFXZUAOPGYZAJM-UHFFFAOYSA-N 195.237 2.356 0 50 AEAA Cn1c(C(=O)O)cc2ccc(F)cc21 8417044 RRLIRGDFAHPXSB-UHFFFAOYSA-N 193.177 2.016 0 50 AEAA in-vitro C1=CC[C@@H](CNC[C@@H]2CCCO2)CC1 16957848 TVIFZOAOZVZEEA-NEPJUHHUSA-N 195.306 2.111 0 50 AEAA COc1cc(N)ccc1C(F)(F)F 32911342 QRLOMWASJXMURT-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro c1n[nH]cc1C1CCCC1 66348695 LZCWESDQKOJPRL-UHFFFAOYSA-N 136.198 2.067 0 50 AEAA C[C@H]1CCC[C@@H](C2CNC2)C1 306255931 WMPJJNHUFYBTHX-DTWKUNHWSA-N 153.269 2.032 0 50 AEAA in-vitro COC(=O)c1ccc(F)cc1Cl 167252 YZDLPZNWBRBZMZ-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA c1ccc(CN2CCCCC2)nc1 393794 KTXLDFXGPHVDFV-UHFFFAOYSA-N 176.263 2.068 0 50 AEAA in-vitro CNC(=O)Nc1cccc(Cl)c1 395440 MIRQKFUBAFNLEI-UHFFFAOYSA-N 184.626 2.091 0 50 AEAA Cc1ccc(N2CCCC2=O)cc1C 1395849 GSLPUNOKUQQOMP-UHFFFAOYSA-N 189.258 2.430 0 50 AEAA Cc1cc(Cl)c(C(=O)O)c(C)n1 1513977 TVZVZAZYZPHYPA-UHFFFAOYSA-N 185.610 2.050 0 50 AEAA CC(C)CC(=O)C(C)C 1587720 TUIWMHDSXJWXOH-UHFFFAOYSA-N 128.215 2.258 0 50 AEAA in-vitro C[C@@H](CO)CC(C)(C)C 1609022 ZNRVRWHPZZOTIE-SSDOTTSWSA-N 130.231 2.051 0 50 AEAA in-vitro CC(C)(C)c1ccc(N)c(C(=O)O)c1 2548691 ULCQYHAVDRBIAG-UHFFFAOYSA-N 193.246 2.265 0 50 AEAA in-vitro CCNCc1ccccc1C 2563412 YEVMVRWHADCOSX-UHFFFAOYSA-N 149.237 2.105 0 50 AEAA in-vitro Cc1ccc(CNC(C)C)o1 4298821 MLJWSCJPKNQKOG-UHFFFAOYSA-N 153.225 2.086 0 50 AEAA in-vitro Nc1ccc2nc(S)sc2c1 6567580 IDPNFKLUBIKHSW-UHFFFAOYSA-N 182.273 2.167 0 50 AEAA in-vitro CC(=O)c1nc2ccc(Cl)cc2[nH]1 14987642 WKFDOUULOOHNCG-UHFFFAOYSA-N 194.621 2.419 0 50 AEAA in-vitro CC(C)C(=O)Nc1cc(N)ccc1F 19093161 HVYCJIRHRUICEK-UHFFFAOYSA-N 196.225 2.002 0 50 AEAA in-vitro C[C@H](O)CCc1ccccc1 1695428 GDWRKZLROIFUML-VIFPVBQESA-N 150.221 2.000 0 50 AEAA endogenous,in-man C[C@H]1CC(=O)CC[C@H]1C 4748108 ZDCYWXYPRPCJOY-RQJHMYQMSA-N 126.199 2.012 0 50 AEAA in-vitro C[C@@H](N)c1nc2ccccc2s1 13425549 LXVJOKQWUUSEEO-ZCFIWIBFSA-N 178.260 2.316 0 50 AEAA in-vitro CNCc1cc2ccc(F)c(C)c2[nH]1 16941604 POUZSTOUMUHQFE-UHFFFAOYSA-N 192.237 2.335 0 50 AEAA Nc1cnc2cc(F)c(F)cc2c1 38760844 VVGAASDVUGCNTA-UHFFFAOYSA-N 180.157 2.095 0 50 AEAA O=c1[nH]cc(Cl)cc1C(F)(F)F 85223687 ZHDJWTAHGYSQQV-UHFFFAOYSA-N 197.543 2.047 0 50 AEAA C[C@H](N)c1ccc(C(F)(F)F)cn1 95755923 BOHFCACEJMSLFB-YFKPBYRVSA-N 190.168 2.120 0 50 AEAA C[C@]12C[C@@H]3C[C@H](C1)C[C@@](N)(C3)C2 100071080 MWMFMCTUGUZSJJ-BIBSGERRSA-N 165.280 2.304 0 50 AEAA in-vitro CC1[C@H]2CC=CC[C@H]12 101046395 YMFIIDZVPVKQEH-HTQZYQBOSA-N 108.184 2.219 0 50 AEAA Cc1ncccc1Br 966625 AIPWPTPHMIYYOX-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro CC(=O)c1ccccc1C 1736725 YXWWHNCQZBVZPV-UHFFFAOYSA-N 134.178 2.198 0 50 AEAA biogenic,in-vitro C[C@@H]1OC[C@@H]2Cc3ccccc3[C@@H]2O1 4956375 JENHLSGTOXISDS-UBHAPETDSA-N 190.242 2.293 0 50 AEAA CCCCC(=O)[C@@H](O)CCCC 5821663 ORLDHCIQVZTBQQ-VIFPVBQESA-N 172.268 2.297 0 50 AEAA N[C@@H]1CCC[C@@H]1Cc1ccc(F)cc1 6780139 QDTQPMOMFUJZMV-ZYHUDNBSSA-N 193.265 2.496 0 50 AEAA in-vitro Cc1cc(=O)[nH]c2ccc(Cl)cc12 8681117 VQMIYHVFVPSLGB-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA aggregator,in-vitro N[C@H]1CCc2c(Cl)cccc21 8699609 AAXBDGLLOGVNDN-VIFPVBQESA-N 167.639 2.286 0 50 AEAA in-vitro Cc1cnc(NC2CCCC2)c(N)c1 36226360 HLMWYXXWPNYSBO-UHFFFAOYSA-N 191.278 2.327 0 50 AEAA Cc1c(Cl)cccc1C=O 39410766 WMDHVKYUOKHNQK-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro O=C1CCc2c(F)cc(F)cc21 2540265 HBVVKRYLYPANAE-UHFFFAOYSA-N 168.142 2.094 0 50 AEAA in-vitro FC(F)(F)c1cccnc1S 2556067 ACGSRAAAQJSWLC-UHFFFAOYSA-N 179.166 2.389 0 50 AEAA CSc1cc(Cl)nc(C)n1 52837806 UVAKFWMJJGITGE-UHFFFAOYSA-N 174.656 2.160 0 50 AEAA in-vitro O=Cc1ccc(C2CCC2)cn1 1775956803 YIXKBCUWZGGDSV-UHFFFAOYSA-N 161.204 2.162 0 50 AEAA Oc1ccc(OC(F)(F)F)cc1 162805 WDRJNKMAZMEYOF-UHFFFAOYSA-N 178.109 2.291 0 50 AEAA Cc1ccnc2c(N)cccc12 1440381 JRIMCEIADALFEE-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA CCCC1CCC(O)CC1 2172948 YVPZFPKENDZQEJ-UHFFFAOYSA-N 142.242 2.338 0 50 AEAA in-vitro CC(C)c1cc2c(=O)[nH]cnc2s1 2541411 QPXYXDJHZOFGTB-UHFFFAOYSA-N 194.259 2.108 0 50 AEAA CCNc1ccc(Cl)cc1N 2565044 BYXHQRLOVDLFCT-UHFFFAOYSA-N 170.643 2.354 0 50 AEAA CC1(C)Cc2cccc(O)c2O1 3881547 WJGPNUBJBMCRQH-UHFFFAOYSA-N 164.204 2.106 0 50 AEAA biogenic,in-vitro O=c1ccc2ccc(Cl)cc2[nH]1 8655889 SDRJFDTZVULXDE-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro Cc1c(F)ccc2cc(CN)[nH]c12 16941571 JQUSGAXNXFXYCJ-UHFFFAOYSA-N 178.210 2.074 0 50 AEAA C[C@@H](N)c1cccc2cnccc12 20418139 QPDOKFBCSKHSEX-MRVPVSSYSA-N 172.231 2.255 0 50 AEAA O=C(O)c1cc(F)cc2cc[nH]c12 38258503 SXLQIJMLVHUFKL-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA C[C@@H]1C(=O)CCC(C)(C)[C@H]1CC(=O)O 43762689 SEAXVGYHQWALSQ-YUMQZZPRSA-N 198.262 2.103 0 50 AEAA CCC(C)(C)NC(=O)C(C)(C)C 59133006 AIPXELVYKMOYHC-UHFFFAOYSA-N 171.284 2.337 0 50 AEAA CC(C)(C)CC(=O)C1CC1 70735839 GWKJLMYWFKWKSR-UHFFFAOYSA-N 140.226 2.402 0 50 AEAA in-vitro C1=C[C@@H]2C=C[C@@H]3CC=C1[C@H]23 71785625 RZYBQZRCZADBQO-QNSHHTMESA-N 130.190 2.305 0 50 AEAA COc1cccc2c1[C@H]1CC[C@H]2C1=O 101092560 QSNNNRUOSRCZDJ-RKDXNWHRSA-N 188.226 2.239 0 50 AEAA CCCN(Cc1ccon1)CC1CC1 239352446 ACFPZQNCPXCUNX-UHFFFAOYSA-N 194.278 2.297 0 50 AEAA O=Cc1c(C2CC2)nn2ccccc12 1857778971 XKKWHEKWEUKGNH-UHFFFAOYSA-N 186.214 2.024 0 50 AEAA CCOP(OCC)OCC 391966 BDZBKCUKTQZUTL-UHFFFAOYSA-N 166.157 2.323 0 50 AEAA in-vitro COc1cc(F)ccc1Cl 2584355 ULVPJKKERHMKLS-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro O[C@H]1CCC[C@@H](C(F)(F)F)C1 4760064 WGZGFRDYYXKLRB-RITPCOANSA-N 168.158 2.100 0 50 AEAA in-vitro C1=CC2C=CC(C=C1)C=C2 95892799 YLRLXPLQQULDFX-UHFFFAOYSA-N 130.190 2.471 0 50 AEAA OCc1cc(F)c(F)cc1Cl 122460 VPBQEWYEJDAYKP-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA in-vitro Cc1ccc(Cl)c(O)c1F 2574987 HCZRPIVKIPIGDM-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA in-vitro C[C@H](c1ccccc1)n1nccc1N 3440668 IGLWFDGTGHDOKW-SECBINFHSA-N 187.246 2.075 0 50 AEAA in-vitro CNc1nc(C(C)(C)C)cs1 4085888 NEALBPIDYISVSU-UHFFFAOYSA-N 170.281 2.482 0 50 AEAA in-vitro CCCOc1cccc(NC(C)=O)c1 9780168 ICPHPBPIVSOBNY-UHFFFAOYSA-N 193.246 2.434 0 50 AEAA Oc1ccc2occc2c1 13376268 IZFOPMSVNDORMZ-UHFFFAOYSA-N 134.134 2.138 0 50 AEAA in-vitro CC1(C)[C@H]2CC=C(CCN)[C@@H]1C2 19088337 SIZTVXYVPBPGJR-UWVGGRQHSA-N 165.280 2.328 0 50 AEAA Cc1ccc(C(C)(C)N)cc1 19089978 AHIOEYFAAFXSSZ-UHFFFAOYSA-N 149.237 2.189 0 50 AEAA in-vitro Cc1ccc(CN)c(OCC(C)C)c1 51580623 ACRXMLIEPUCSQR-UHFFFAOYSA-N 193.290 2.489 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@@H]1CCCCN21 58438008 YNWGNIXGOYARFJ-JTQLQIEISA-N 188.274 2.471 0 50 AEAA in-vitro CC(C)c1ccc(CO)cc1 968247 OIGWAXDAPKFNCQ-UHFFFAOYSA-N 150.221 2.302 0 50 AEAA endogenous,in-man Nc1ccc(N2CCCCC2)c(F)c1 4387180 QBVOAZVDLKSGLR-UHFFFAOYSA-N 194.253 2.398 0 50 AEAA in-vitro CC(C)(C)[N+](=O)C=C1C=CN(O)C=C1 5354935 VYMSUOFPCLVRDI-UHFFFAOYSA-N 195.242 2.180 0 50 AEAA in-vitro Cc1ccnc(NCc2cccnc2)c1 8701009 HSSNXQNQTXKAPY-UHFFFAOYSA-N 199.257 2.397 0 50 AEAA NCc1ccc2c(c1)CCCC2 9245902 SGCPAUPWLDLCBN-UHFFFAOYSA-N 161.248 2.024 0 50 AEAA in-vitro Fc1ccc(-c2ccn[nH]2)cc1 18217709 STTNBHIFTZEPSH-UHFFFAOYSA-N 162.167 2.216 0 50 AEAA in-vitro CC1(C)C[C@]1(CN)c1ccccc1 19088151 WOSHSQQCFZHNIW-LBPRGKRZSA-N 175.275 2.313 0 50 AEAA in-vitro Cc1ccc2c(c1)NC[C@@H](C)O2 19769958 DDPNTMHBTQBGAG-MRVPVSSYSA-N 163.220 2.188 0 50 AEAA in-vitro O=C1CC[C@H]2CNc3cccc1c32 34079625 RBPAHHIAMGEWQU-ZETCQYMHSA-N 173.215 2.172 0 50 AEAA in-vitro CC(C)(C)c1ccc(C=O)[nH]1 39224029 ZNJCNYKORDMSSO-UHFFFAOYSA-N 151.209 2.125 0 50 AEAA in-vitro COC(=O)N1C[C@]2(C)CCCC[C@]12C 45069583 UKIJZVGBXDNOAT-QWRGUYRKSA-N 197.278 2.407 0 50 AEAA CSC(=S)Nc1ccc(C)cn1 71773243 VKESHVNEQXAWHN-UHFFFAOYSA-N 198.316 2.450 0 50 AEAA CCCn1cnc(Br)c1 72193504 VCUXTOJRIXAVRO-UHFFFAOYSA-N 189.056 2.056 0 50 AEAA CC(C)c1c[nH]nc1[C@H]1CCCNC1 82387832 AEJICHUDVFIESG-VIFPVBQESA-N 193.294 2.000 0 50 AEAA FC(F)(F)c1cnnc(Cl)c1 83428718 GEFXHRCGAYIERB-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA CCC[C]1[CH][CH][CH][CH]1 100086110 GXANREJJQLUMFB-UHFFFAOYSA-N 107.176 2.192 0 50 AEAA Clc1nc2ccccc2[nH]1 152282 AYPSHJCKSDNETA-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro CCC(=O)OCCc1ccccc1 393781 HVGZQCSMLUDISR-UHFFFAOYSA-N 178.231 2.182 0 50 AEAA endogenous,in-man CC(C)=C[C@@H]1[C@@H](CO)C1(C)C 1656184 HIPIENNKVJCMAP-RKDXNWHRSA-N 154.253 2.217 0 50 AEAA biogenic,in-vitro O=CC(=O)c1cccc2ccccc12 4204395 MNUUAKJFDJVFQI-UHFFFAOYSA-N 184.194 2.221 0 50 AEAA CC1=CC(C)(C)NC(C)=C1 25623905 DIYCBAPGHKJRBJ-UHFFFAOYSA-N 137.226 2.218 0 50 AEAA CC1CCC(O[C@@H](C)C(=O)O)CC1 35222172 RTFAVBJHODKJDX-MGURRDGZSA-N 186.251 2.055 0 50 AEAA in-vitro C[C@](O)(c1ccccc1)C(F)F 43464020 QVXMBAFMKZTZTD-VIFPVBQESA-N 172.174 2.159 0 50 AEAA in-vitro O=Cc1cc(-c2ccccc2F)no1 58521365 XKEKTJAIKFOVIQ-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA in-vitro CCOc1c(C)cc(O)cc1C 59904049 WHXFHNGZZKZOKV-UHFFFAOYSA-N 166.220 2.408 0 50 AEAA CC1(C)C=C[C@H]2[C@H](C1=O)C2(C)C 101036273 UFVFQFLWPYJJKO-JGVFFNPUSA-N 164.248 2.424 0 50 AEAA CC[C@]1(C)NC(=O)C2=C(CCCC2)O1 170626084 BUGYMCUEEBAWHJ-LLVKDONJSA-N 195.262 2.087 0 50 AEAA COc1c(O)cc(F)cc1Cl 212681097 YKPHKCUHBFQMOX-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA C[C@@H]1CO[C@H]([C@@H]2CC=CCC2)O1 216193041 LOMXZABWGGLGKI-BBBLOLIVSA-N 168.236 2.104 0 50 AEAA O=C1O[C@H]2C=C[C@@]34CCCC[C@@]3(C2)[C@H]14 230111719 CXNXNXXGGPRISM-LUTQBAROSA-N 190.242 2.048 0 50 AEAA CNC[C@@H]1[C@H](C)C=C(C)C[C@H]1C 239174353 PWAQHLVFMIZZFN-GMTAPVOTSA-N 167.296 2.444 0 50 AEAA O=C1N[C@@H](c2cccs2)C12CCC2 299805284 HHBLWWNISWCQMA-QMMMGPOBSA-N 193.271 2.089 0 50 AEAA CNCc1cc2ccccc2o1 209554 IHPDRTMPENQTEH-UHFFFAOYSA-N 161.204 2.152 0 50 AEAA in-vitro O=CNc1cccc2ccc(O)cc12 406627 NHWKEOWEOKNTFL-UHFFFAOYSA-N 187.198 2.114 0 50 AEAA CC(C)Oc1cccc(O)c1 1669430 GZMVGNWHSXIDKT-UHFFFAOYSA-N 152.193 2.179 0 50 AEAA in-vitro C[C@H]1C[C@@H](O)CC(C)(C)C1 1672941 BRRVXFOKWJKTGG-JGVFFNPUSA-N 142.242 2.194 0 50 AEAA endogenous,in-man CC(C)Nc1ccc(O)cc1 1729999 STVPBVIJXUKAMI-UHFFFAOYSA-N 151.209 2.213 0 50 AEAA C[C@@H]1C[C@H](N)CC(C)(C)C1 4343433 ZGMQLPDXPUINCQ-SFYZADRCSA-N 141.258 2.160 0 50 AEAA CCCNP(OCC)OCC 5298669 LNVCGVNWKAHWJV-UHFFFAOYSA-N 179.200 2.286 0 50 AEAA CCNC(=O)c1cccc(Cl)c1 5456591 FOUXUKUHVUPLEP-UHFFFAOYSA-N 183.638 2.090 0 50 AEAA Cc1nc(Cl)cc(N2CCCC2)n1 8698464 YIYFWZJPDQLOJK-UHFFFAOYSA-N 197.669 2.039 0 50 AEAA in-vitro CCNCCOc1cccc(C)c1C 19094325 YBMHZVMSCMQBLE-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro COC(=O)[C@H]1CCCc2ccccc21 32760736 GBNNKNLJHYPKIG-NSHDSACASA-N 190.242 2.280 0 50 AEAA in-vitro Nc1cccc2occc12 34545585 OCZGGFAZAPGFMC-UHFFFAOYSA-N 133.150 2.015 0 50 AEAA in-vitro Fc1ccc(Cn2cccn2)cc1 41367038 YJIQZYJZSZBXCW-UHFFFAOYSA-N 176.194 2.071 0 50 AEAA in-vitro CN1C(=O)CCc2c(Cl)cccc21 91692050 YBWDBWUZZSFKJT-UHFFFAOYSA-N 195.649 2.249 0 50 AEAA in-vitro COc1cccc(OC(C)C)c1O 95723728 KLINBUBGRCMPSK-UHFFFAOYSA-N 182.219 2.188 0 50 AEAA CS[C@H]1CC(=O)CC[C@H]1C 725363560 ZNFWPTVUVMAILS-SVRRBLITSA-N 158.266 2.107 0 50 AEAA CC(=O)n1cc(C=O)c2ccccc21 163684 LCJLFGSKHBDOAY-UHFFFAOYSA-N 187.198 2.114 0 50 AEAA biogenic,in-vitro CCOc1ccnc(Cl)c1 331009 OFHQTZYEMRJMCT-UHFFFAOYSA-N 157.600 2.134 0 50 AEAA in-vitro CCCCOc1ccc(CO)cc1 1695449 MGKNBDBZIKPUFM-UHFFFAOYSA-N 180.247 2.358 0 50 AEAA Cn1cccc1[C@@H](N)c1ccccc1 11848695 ZUADXHJXKLHXFL-LBPRGKRZSA-N 186.258 2.073 0 50 AEAA in-vitro CCCOc1cc(C)ccc1CN 51581039 FOXKWMVTXWCZIZ-UHFFFAOYSA-N 179.263 2.243 0 50 AEAA in-vitro CC1(CN)CCC(F)(F)CC1 98213724 OWONXEKZPVRDKW-UHFFFAOYSA-N 163.211 2.161 0 50 AEAA in-vitro CC(F)(F)c1ccc(CO)cc1 116982408 ZMMKYVSLRJKVAB-UHFFFAOYSA-N 172.174 2.291 0 50 AEAA CC(F)(F)c1cncc(C=O)c1 200597119 XCQZGILXVXIRMT-UHFFFAOYSA-N 171.146 2.006 0 50 AEAA CCCCOC(=O)[C@]12CCCC[C@@H]1O2 1598522 QRTSHBQBKCWJGF-ONGXEEELSA-N 198.262 2.041 0 50 AEAA NCCOc1cccc2ccccc12 5876462 BRBZLKKWMHCRNZ-UHFFFAOYSA-N 187.242 2.177 0 50 AEAA in-vitro Cc1cc(N)c2cc(F)ccc2n1 8549018 PTJKTKQKAHCGDF-UHFFFAOYSA-N 176.194 2.265 0 50 AEAA in-vitro O[C@@H]1CCCC[C@H]1C(F)(F)F 33374123 BGAGPUHWVOHHTP-PHDIDXHHSA-N 168.158 2.100 0 50 AEAA in-vitro c1ccc([C@@H]2NCCn3cccc32)cc1 54957066 OJWIBJCTTSRXTB-ZDUSSCGKSA-N 198.269 2.181 0 50 AEAA in-vitro Fc1ccc2cnnc(Cl)c2c1 95917734 DIPMGKNFAKSMBA-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA CC(=O)Nc1nc(C)c(Cl)s1 238101571 WIDDGMDRWNFEHD-UHFFFAOYSA-N 190.655 2.063 0 50 AEAA CC(=O)OC[C@H]1CC=CC[C@@H]1C 394052 MRIXAGHIOGSYJY-WCBMZHEXSA-N 168.236 2.152 0 50 AEAA in-vitro CCc1cc(C(=O)O)cc(CC)c1O 2029541 XBPUEQBTSNGZMZ-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA CNCc1ccc(Cl)s1 3444665 FSFSUSWOXAUPJW-UHFFFAOYSA-N 161.657 2.121 0 50 AEAA in-vitro NNc1nc(-c2cccs2)cs1 4293992 QYFFQQHJTLJVGU-UHFFFAOYSA-N 197.288 2.157 0 50 AEAA Nc1ccccc1C(F)(F)F 6567864 VBLXCTYLWZJBKA-UHFFFAOYSA-N 161.126 2.288 0 50 AEAA C1=CC23CCCOC2(C=C1)OCCC3 43198876 IKVPWWLINNPPRK-UHFFFAOYSA-N 192.258 2.416 0 50 AEAA NCc1ccc(C(F)F)c(F)c1 212607617 ROKRAWYGLNJJKD-UHFFFAOYSA-N 175.153 2.222 0 50 AEAA Fc1nccc(CNC2CCC2)c1F 675069286 FJBGTNDWDOXJKS-UHFFFAOYSA-N 198.216 2.002 0 50 AEAA O=Cc1c[nH]c2ccc(F)cc12 157226 YUAJKGBLPVLADK-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA in-vitro CC(C)(N)Cc1c[nH]c2ccccc12 2040858 WREHPEFXXFJIIJ-UHFFFAOYSA-N 188.274 2.448 0 50 AEAA O[C@H]1CCC[C@H]1C1CCCC1 2168872 QMWSCHMOUMCING-UWVGGRQHSA-N 154.253 2.338 0 50 AEAA CCC[C@H](C)[C@@H]1NCCCS1 19925223 RTGSJOUFKVMUFN-DTWKUNHWSA-N 173.325 2.475 0 50 AEAA CN[C@@H]1CCC[C@@H](C)[C@@H]1C 20055071 ZNYHMFMQFFSNIH-HRDYMLBCSA-N 141.258 2.031 0 50 AEAA Nc1c(C(=O)O)ccc2ccccc12 20475938 VFFRLRQQWXGEBX-UHFFFAOYSA-N 187.198 2.120 0 50 AEAA in-vitro Nc1cc(-c2cccs2)ccn1 44118901 RAJCUGZJBWJAPL-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA N[C@@H]1CCC2(CCCCC2)C1 141630303 UXVFDIXOVKPEDC-SECBINFHSA-N 153.269 2.448 0 50 AEAA C1=C[C@H]2[C@@H]3[C@@H]1[C@@H]1CC[C@@H]2[C@@H]31 257355499 AYKVMHOCHHTHQN-COQVWMOOSA-N 132.206 2.074 0 50 AEAA CC(=O)c1c[nH]c2ccccc12 335859 VUIMBZIZZFSQEE-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA biogenic,in-vitro O=C1CCCCCCCC[C@@H]1O 391639 DFGQDTZCEYGOTO-VIFPVBQESA-N 170.252 2.051 0 50 AEAA Cc1cccc(C[C@@H]2CCCCN2)n1 3734808 QVERAWNJZFXRIH-NSHDSACASA-N 190.290 2.075 0 50 AEAA in-vitro CCN(CC)Cc1cccc(N)c1 5311610 VGVXOXSRINSIFO-UHFFFAOYSA-N 178.279 2.111 0 50 AEAA in-vitro O=S=Nc1ccc(Cl)cc1 5841375 GTKDDSPQJMLGOM-UHFFFAOYSA-N 173.624 2.368 0 50 AEAA COc1c(C(=O)O)oc2ccccc12 32917253 MZOCFIBSONGMJF-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA in-vitro CC1=[N+](C)c2ccc(O)cc2C1(C)C 34361696 ZHTOFOXTKHMBCY-UHFFFAOYSA-O 190.266 2.418 0 50 AEAA O=C(O)[C@@H](Cl)[C@@H]1C[C@H]2CC[C@H]1C2 100811966 ZPMDCMFQFOOYLS-HSNKUXOKSA-N 188.654 2.115 0 50 AEAA NC[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F 1554693368 RMLCFGSFIVLWET-RNLVFQAGSA-N 175.222 2.017 0 50 AEAA c1ccc(-c2cccnn2)cc1 134522 XWSSUYOEOWLFEI-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA CC(=O)[C@@]1(C)CCC(C)=C(C)O1 526056 WBJNIPXRTMFVGW-SNVBAGLBSA-N 168.236 2.438 0 50 AEAA in-vitro CCCc1cccc(O)c1 1678995 MPWGZBWDLMDIHO-UHFFFAOYSA-N 136.194 2.345 0 50 AEAA CC(=O)c1ccc(F)c(C)c1 1761732 SMSVMBMJEYTUOZ-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro Cc1ccc(SCCO)c(C)c1 2511110 LXFCXDBDLQPKKS-UHFFFAOYSA-N 182.288 2.388 0 50 AEAA c1cncc([C@@H]2CC3CCN2CC3)c1 4632552 YJYPZLAZNIGNRP-LBPRGKRZSA-N 188.274 2.238 0 50 AEAA in-vitro NC12CCC3C[C@@H](C[C@@H](C3)C1)C2 12343464 YIMVAVCBOZTFKH-GGWWSXTCSA-N 165.280 2.304 0 50 AEAA CC(C)N(C)C[C@H](O)c1ccccc1 37693729 RLCGGBORWFVIJF-LBPRGKRZSA-N 193.290 2.060 0 50 AEAA CCC1=NCCc2ccccc21 137060532 VCOBPTBHSCXEHW-UHFFFAOYSA-N 159.232 2.442 0 50 AEAA CCC(=O)c1ccc(OC)cc1OC 134601 MIAQBCIDZSELDU-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA biogenic,in-vitro Cc1cc(CN)c(C(F)(F)F)o1 158512 ROYYYTOVBUUPDX-UHFFFAOYSA-N 179.141 2.066 0 50 AEAA in-vitro CC(=S)Nc1ccccc1 337295 MWCGLTCRJJFXKR-UHFFFAOYSA-N 151.234 2.446 0 50 AEAA in-vitro CCC1CCC(C(=O)O)CC1 1405397 UNROFSAOTBVBBT-UHFFFAOYSA-N 156.225 2.287 0 50 AEAA in-vitro C[C@H]1CCc2ccccc2C1=O 3861252 GANIBVZSZGNMNB-QMMMGPOBSA-N 160.216 2.452 0 50 AEAA in-vitro CC(C)CN(CC(C)C)N=O 4352937 XLZCLFRMPCBSDI-UHFFFAOYSA-N 158.245 2.282 0 50 AEAA in-vitro Oc1ccc(-c2ccncc2)cc1 13547462 DANMQSWQAGVFKV-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro CC(C)Oc1ccc(CCCN)cc1 15014357 FEJNJJIKMCMMRN-UHFFFAOYSA-N 193.290 2.365 0 50 AEAA in-vitro FC(F)(F)c1ccc(Cl)nn1 19616299 AZNKQIFEMQHORS-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro Nc1cc(Cl)nc(C(F)(F)F)c1 34264002 MXOHYUGYDQGRGI-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CCOC(=O)C1CC2(CCC2)C1 66055158 QLUZVFLEMYGSTE-UHFFFAOYSA-N 168.236 2.130 0 50 AEAA in-vitro CC(C)(C)c1ccc2c(c1)CNC2=O 79064965 YMBHALKPLMZOAA-UHFFFAOYSA-N 189.258 2.228 0 50 AEAA CC(C)(C)N[Si](C)(C)C 170154553 GVHIREZHTRULPT-UHFFFAOYSA-N 145.322 2.209 0 50 AEAA CC(F)(F)[C@H](N)c1ccccc1 212472909 HVKZYHAHTWMTSW-MRVPVSSYSA-N 171.190 2.342 0 50 AEAA Cc1[nH]cnc1-c1ccc(O)cc1 257829077 ISQPAWHNPIZHGC-UHFFFAOYSA-N 174.203 2.091 0 50 AEAA Oc1ccc(OC2CCCC2)nc1F 261493579 FBEGFSCEEPXXSV-UHFFFAOYSA-N 197.209 2.248 0 50 AEAA CCCCC(=O)C(C)C 1589669 XYYMFUCZDNNGFS-UHFFFAOYSA-N 128.215 2.402 0 50 AEAA endogenous,in-man C=Cc1cccc(F)c1 1847542 ZJSKEGAHBAHFON-UHFFFAOYSA-N 122.142 2.469 0 50 AEAA in-vitro NC1CCN(C2CCCCCC2)CC1 4312889 RKFJCZXYGHNXBR-UHFFFAOYSA-N 196.338 2.132 0 50 AEAA Cc1ccc(-c2csc(=O)[nH]2)cc1 4783041 FKFCXWOMNWZZQG-UHFFFAOYSA-N 191.255 2.412 0 50 AEAA in-vitro O=C1CCc2cccc(Cl)c2C1 8379621 ZBLPUKDWONQIMX-UHFFFAOYSA-N 180.634 2.398 0 50 AEAA in-vitro NCCCOc1ccccc1Cl 11569601 NVYNJCLTJFEQPQ-UHFFFAOYSA-N 185.654 2.068 0 50 AEAA in-vitro Cc1cc(Cl)ccc1CO 12359432 AHXBDGJNZJKLNE-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro Nc1nc2cc(F)cc(F)c2s1 15442785 OEEBJKDZPLDBQI-UHFFFAOYSA-N 186.186 2.157 0 50 AEAA CC1=CC(C)=C(Cl)[C@@H](C)C(=O)N1 45028138 PXDMGNHTWHNLLM-SSDOTTSWSA-N 185.654 2.169 0 50 AEAA CC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 100082285 NDZIFIKZHLSCFR-CIUDSAMLSA-N 138.210 2.012 0 50 AEAA in-vitro COC(=O)c1cc(C)c(F)c(F)c1 238349719 OPFJDFQCDXNOMQ-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA CC[C@H]1CCC(=O)C[C@H]1SC 725361981 OUXLCBZOPJANST-IONNQARKSA-N 172.293 2.497 0 50 AEAA Cc1ccncc1Br 331645 GSQZOLXWFQQJHJ-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro Cc1ccccc1-c1nnc(N)s1 368667 QGYAMNLNFAVLLE-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro CC(C)CNC(=O)Nc1ccccc1 396616 IKHKMGSVONNVKU-UHFFFAOYSA-N 192.262 2.464 0 50 AEAA Nc1ccc2occc2c1 1389542 GMOLCSICTCPZCU-UHFFFAOYSA-N 133.150 2.015 0 50 AEAA in-vitro CCCOc1ccccc1O 1693319 JFSVGKRARHIICJ-UHFFFAOYSA-N 152.193 2.181 0 50 AEAA biogenic,in-vitro C[C@@H]1[C@@H](O)CC[C@H]1C(C)(C)C 2172771 IFZDUWHLKKRFFZ-YIZRAAEISA-N 156.269 2.440 0 50 AEAA Nc1cc2ccccc2cc1C=O 2525452 JOYPPFDDTPSWCV-UHFFFAOYSA-N 171.199 2.235 0 50 AEAA CC[C@H]1NCCc2ccccc21 5337220 UDWVZWUSBKDYPY-LLVKDONJSA-N 161.248 2.283 0 50 AEAA in-vitro CCCC[C@H]1OC(=O)C[C@@H]1C 5514849 WNVCMFHPRIBNCW-JGVFFNPUSA-N 156.225 2.128 0 50 AEAA endogenous,in-man O[C@H]1CCc2[nH]c3ccccc3c2C1 6995807 COPGJLUCUMWXTH-QMMMGPOBSA-N 187.242 2.018 0 50 AEAA c1ccc(-c2ccn[nH]2)cc1 9238252 OEDUIFSDODUDRK-UHFFFAOYSA-N 144.177 2.077 0 50 AEAA in-vitro Nc1nc(-c2ccc(O)cc2)cs1 16951624 QGSJYYIRAFRPIT-UHFFFAOYSA-N 192.243 2.098 0 50 AEAA in-vivo COc1c(F)cc(S)cc1F 36533102 BKKFXQYKOYCSKU-UHFFFAOYSA-N 176.187 2.262 0 50 AEAA COc1cc(F)c([C@H](C)O)c(F)c1 40241076 NODBXQQEAUSBBE-YFKPBYRVSA-N 188.173 2.027 0 50 AEAA in-vitro Cc1ncc(Cl)cc1F 65337586 QMCMUNDFHKSQPX-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro CC(F)(F)c1ccc(C(=O)O)cc1 83345832 JYOQPEQDJAOTAU-UHFFFAOYSA-N 186.157 2.497 0 50 AEAA in-vitro Cc1cccc(C2(CO)CCC2)c1 84333208 QKZFQPVZSSVMIK-UHFFFAOYSA-N 176.259 2.409 0 50 AEAA CC(C)[C@H](C)[C@@H](C)CC(=O)O 202952745 DZPKANIFTIMQQY-YUMQZZPRSA-N 158.241 2.389 0 50 AEAA CC(=O)N[C@H](c1ccccc1)C(F)F 238106527 WGBKSROQZQGWRK-SECBINFHSA-N 199.200 2.129 0 50 AEAA CC(C)(O)[C@@H](N)C1CCCCCC1 958528135 JWQDJUDSRHOZEB-JTQLQIEISA-N 185.311 2.055 0 50 AEAA c1ccc(CCN2CCCCC2)nc1 152565 ZOXWZYTVCGKPOX-UHFFFAOYSA-N 190.290 2.110 0 50 AEAA O=C(O)c1sccc1-n1cccc1 158966 WSCYUZJLJQNLSQ-UHFFFAOYSA-N 193.227 2.237 0 50 AEAA in-vitro Cc1cc(C)cc(OC[C@@H](C)N)c1 4779405 DPLCQNGJZJXXPM-SNVBAGLBSA-N 179.263 2.029 0 50 AEAA in-vitro COc1cc(O)cc(C(F)(F)F)c1 38529822 DFOFNISQFZKBEY-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro O=Cc1c[nH]c2c(F)cc(F)c(F)c12 148105781 HLQHYSGZOYYOGY-UHFFFAOYSA-N 199.131 2.398 0 50 AEAA CCSc1ccccc1CC(=O)O 238305723 MJDPHECSUCYITK-UHFFFAOYSA-N 196.271 2.426 0 50 AEAA CSc1ccc(C(=O)O)s1 109304 FWFWUSLBIIIIEN-UHFFFAOYSA-N 174.246 2.168 0 50 AEAA in-vivo CCN(CC)CCNc1ccccc1 394077 QUMIGAREEPSVLG-UHFFFAOYSA-N 192.306 2.440 0 50 AEAA CC[C@@](C)(O)CC(C)C 1615756 INMGJWCKWKKMPN-MRVPVSSYSA-N 130.231 2.194 0 50 AEAA CCC[C@@H]1CCCC[C@@H]1O 1632736 VZBNUCDUQJCIDP-BDAKNGLRSA-N 142.242 2.338 0 50 AEAA in-vitro Cc1ccc(C(=O)CCC(=O)O)s1 3399124 BBGWOJJYYCDOAN-UHFFFAOYSA-N 198.243 2.104 0 50 AEAA in-vitro Cc1c(F)ccc(N)c1Cl 39435094 XAWVQZWQSQZGOG-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA in-vitro CCc1cc(C)cc(C(=O)OC)c1 67802576 LBAOPAXEHYEKOS-UHFFFAOYSA-N 178.231 2.344 0 50 AEAA CC(=O)SC1CC(F)(F)C1 95628888 SQZSUTSMLZXHSG-UHFFFAOYSA-N 166.192 2.064 0 50 AEAA C[Si]1(C)CCCC1 169806092 KDQBKCRYCZJUAE-UHFFFAOYSA-N 114.264 2.489 0 50 AEAA CC1=NC[C@H](C)c2ccncc21 196366675 OCOYVHIKECXFRV-ZETCQYMHSA-N 160.220 2.008 0 50 AEAA Oc1ccc(F)c(Cl)c1F 204957249 VGJLUEQRXIJAGE-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro CC[C@H](N)Cc1c[nH]c2ccccc12 139367 ZXUMUPVQYAFTLF-JTQLQIEISA-N 188.274 2.448 0 50 AEAA biogenic,investigational CC[C@@H](Oc1ccccc1C)C(=O)O 556200 IHCFDXGPIABNTN-SECBINFHSA-N 194.230 2.237 0 50 AEAA in-vitro Cc1c(O)cccc1Cl 1673209 WADQOGCINABPRT-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro NCc1cc(F)cc(C(F)(F)F)c1 2169759 ADHUUMWSWNPEMZ-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro Fc1ccc([C@H]2CCCN2)c(F)c1 3732406 ALDQGGCTXDBBBO-SNVBAGLBSA-N 183.201 2.389 0 50 AEAA in-vitro CCN(C(=N)S)c1ccccc1 5316607 XVNPNGPNQJUMSL-UHFFFAOYSA-N 180.276 2.377 0 50 AEAA CC(C)CNCc1ccsc1 6883669 RDWXCECIJRGLSV-UHFFFAOYSA-N 169.293 2.494 0 50 AEAA Cc1cc(C)c2c(=O)cc(C)[nH]c2c1 8700566 RLAFUJHEIQCSIU-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA in-vitro COc1ccc(N)c2ccccc12 11919966 JVMUPDOMGALPOW-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA in-vivo C[C@@H]1[C@@H](c2ccccc2)OCCN1C 22010375 MFOCDFTXLCYLKU-PWSUYJOCSA-N 191.274 2.078 0 50 AEAA fda COC(=O)c1cc(Cl)cc(C)c1N 22996845 BOYQWVQNPIZDPU-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA Cc1cccc(C(F)F)n1 77012022 QUEDRKKLXVSNPQ-UHFFFAOYSA-N 143.136 2.328 0 50 AEAA in-vitro Nc1ccc(F)c(C2CC2)c1 115072766 UPVCQWRGQKENMP-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA C=CC(=O)Oc1ccc(CC)cc1 146217542 JWLOCNAWLYTGQT-UHFFFAOYSA-N 176.215 2.340 0 50 AEAA CC1(C)CCC2(CC[C@H](CN)O2)CC1 307625552 GVIMTYSHWRVPTQ-SNVBAGLBSA-N 197.322 2.463 0 50 AEAA O=C(c1ccc(Cl)nc1)C(F)F 685967541 JQTLNAUQNZMKHA-UHFFFAOYSA-N 191.564 2.183 0 50 AEAA ClC1=NN(c2ccccc2)CC1 286515 ZKNNWNWLWVAMCK-UHFFFAOYSA-N 180.638 2.449 0 50 AEAA C=CC(=O)OCCCCCC 1718580 LNMQRPPRQDGUDR-UHFFFAOYSA-N 156.225 2.296 0 50 AEAA in-vitro Cc1ccc(Cl)c(CN)c1F 2382067 DVMQLADOLJGLSY-UHFFFAOYSA-N 173.618 2.246 0 50 AEAA CCCCC(=O)CCC(=O)OCC 2566550 IKNPZDWWOFUFHY-UHFFFAOYSA-N 186.251 2.089 0 50 AEAA Cc1cc(C)cc(O[C@H](C)C(=O)O)c1 4519982 HABNTEYLRKTXHN-SECBINFHSA-N 194.230 2.155 0 50 AEAA in-vitro Cc1ccc([C@H](N)c2ccncc2)cc1 13465429 AYXZNLMVLLGRKR-ZDUSSCGKSA-N 198.269 2.438 0 50 AEAA in-vitro O=C(O)c1cc2ccoc2cc1F 258080549 VRJSLGVOQZNZCJ-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA COc1ccc([C@@H]2NCCS2)cc1 243768 OQFUUZFCTONCOU-SNVBAGLBSA-N 195.287 2.030 0 50 AEAA in-vitro O[C@H](c1ccccc1)C(F)(F)F 1383798 VNOMEAQPOMDWSR-SSDOTTSWSA-N 176.137 2.282 0 50 AEAA in-vitro CCOC(=N)C(Cl)(Cl)Cl 2545305 JOSSZRPXOBWRQT-UHFFFAOYSA-N 190.457 2.370 0 50 AEAA O=C(O)C=C1C2CC3CC(C2)CC1C3 4021956 WBWYSPVZLQQIAX-UHFFFAOYSA-N 192.258 2.454 0 50 AEAA in-vitro Cc1ccc2cccc(N)c2n1 11535697 JHIAOWGCGNMQKA-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro NC1(c2cccc(Cl)c2)CC1 11884395 HPZLWZKZPAZLIO-UHFFFAOYSA-N 167.639 2.288 0 50 AEAA in-vitro C[C@H](O)c1ccc(F)c(F)c1 12506426 WSIJRUFDDILTTN-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro c1ccc(-c2nc3ncccc3[nH]2)nc1 13233958 FUJYCICMNZZWCK-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA c1ccc(-n2cc3cccnc3n2)cc1 22014622 AWAZZFYBPWSJSS-UHFFFAOYSA-N 195.225 2.421 0 50 AEAA COc1cc(C)c(O)cc1C 34142443 JGKJUMWLTZYPPE-UHFFFAOYSA-N 152.193 2.018 0 50 AEAA CC1(C)CCc2c(O)cccc2O1 38889979 JUGVPGKEWZKFAX-UHFFFAOYSA-N 178.231 2.496 0 50 AEAA in-vitro Fc1ncccc1C(F)F 77012083 XBXUTUWTZFRNNR-UHFFFAOYSA-N 147.099 2.158 0 50 AEAA in-vitro CCCCc1ccc2[nH]nnc2c1 80730897 ZCFMGIGLXOKMJC-UHFFFAOYSA-N 175.235 2.301 0 50 AEAA COc1ccc2c(c1)NCC21CC1 82868534 MQLGTQXAPZVWJU-UHFFFAOYSA-N 175.231 2.152 0 50 AEAA in-vitro COC1([C@@H](O)C2CCCCC2)CCC1 132371639 XWONLDKUNDLOFS-NSHDSACASA-N 198.306 2.497 0 50 AEAA in-vitro FC1(F)CC[C@H]2NCCC[C@@H]2C1 306561029 SLTCUWLWDCLZKB-HTQZYQBOSA-N 175.222 2.174 0 50 AEAA Cc1c(N)cccc1-n1cccc1 168178 OBJLTEKIKVHAMD-UHFFFAOYSA-N 172.231 2.368 0 50 AEAA in-vitro C/C=C/C(=O)N[C@H](C)c1ccccc1 270407 DAUQSSMGAMQHGD-KFEJWOFMSA-N 189.258 2.440 0 50 AEAA Cc1ccc2ccc(=O)oc2c1 407033 DLHXRDUXNVEIEY-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA biogenic CC[C@H](N)c1ccc(F)cc1 4503372 BWZFVQWUKNCKQL-VIFPVBQESA-N 153.200 2.236 0 50 AEAA in-vitro C[C@H]1CCCC(=O)[C@H]1C 6037484 OZCVOEUWYVVVME-BQBZGAKWSA-N 126.199 2.012 0 50 AEAA in-vitro Cc1ccccc1CN(C)C 14218126 IDKBVYHLNSAKTG-UHFFFAOYSA-N 149.237 2.057 0 50 AEAA COc1c(N)cccc1C(F)(F)F 16159330 QOMZMKOUJOLVKC-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA CC1(C)OC(=O)c2c1ccnc2Cl 38880114 SYUCKMHGOHWLJH-UHFFFAOYSA-N 197.621 2.141 0 50 AEAA in-vitro CCCOc1ccc(C(=O)O)c(C)c1 71453431 NFTBXFPUMDLRFA-UHFFFAOYSA-N 194.230 2.482 0 50 AEAA CC[C@@H]1NC(=O)C[C@@H]1c1ccccc1 71773678 PTQYTGQIHBITHR-MNOVXSKESA-N 189.258 2.069 0 50 AEAA CN(C)c1ccc(Cl)cc1O 95711925 USVPTMRFNICLTP-UHFFFAOYSA-N 171.627 2.112 0 50 AEAA in-vitro O=C(O)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 100440839 SJULXDNAWKQQEV-YJTAMFCSSA-N 198.237 2.380 0 50 AEAA in-vitro CCOC(=O)/C=C/c1cnc(C)s1 203897875 PQPSGFGHGXFYFJ-SNAWJCMRSA-N 197.259 2.028 0 50 AEAA OCc1cscc1C(F)(F)F 306373289 KEFOVXBXKLAKQS-UHFFFAOYSA-N 182.166 2.259 0 50 AEAA COc1ccc(Cl)c(O)c1 394743 KULSVCANYQIOFD-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro CCOC(=O)Cc1ccccc1C 407112 HTDQOYWJDUMNHX-UHFFFAOYSA-N 178.231 2.101 0 50 AEAA in-vitro COc1ccc(C)cc1C 1723266 UJCFZCTTZWHRNL-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA endogenous,in-man CCC[C@@H](NC)[C@H](O)c1ccccc1 1998669 KJHDJPCRJFLIHX-VXGBXAGGSA-N 193.290 2.108 0 50 AEAA in-vitro Nc1ccc(-n2ccnc2)c(Cl)c1 2538763 QWZGGODEZYBJKU-UHFFFAOYSA-N 193.637 2.108 0 50 AEAA in-vitro Cc1nc2cc(F)ccc2o1 2576972 GYRZYFSJULFMCS-UHFFFAOYSA-N 151.140 2.275 0 50 AEAA in-vitro COc1ccccc1[C@@H]1CCCN1 2582570 DSRDQQWHCNKVAV-JTQLQIEISA-N 177.247 2.120 0 50 AEAA in-vitro CN(C)c1cccc([C@H]2CCCN2)c1 3732290 ANJCNEGOWWWSNE-GFCCVEGCSA-N 190.290 2.177 0 50 AEAA in-vitro CCCc1ccccn1 8294957 OIALIKXMLIAOSN-UHFFFAOYSA-N 121.183 2.034 0 50 AEAA endogenous,in-man O=C(O)C1(C(F)(F)F)CCCC1 12359146 DGQRYPPBAJNZFZ-UHFFFAOYSA-N 182.141 2.194 0 50 AEAA in-vitro Nc1ncc(C(F)(F)F)cc1Cl 18996097 WXNPZQIRDCDLJD-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CN[C@@H](C)c1ccc(OC)c(F)c1 19481064 QKQPASLTUKTNJE-ZETCQYMHSA-N 183.226 2.115 0 50 AEAA C1CCCC(N2CCNCC2)CCC1 20300020 PXPPUXBOQHHYEJ-UHFFFAOYSA-N 196.338 2.005 0 50 AEAA in-vitro N[C@H]1CC[C@H](N2CCCCCC2)CC1 242463603 DFNBBVSDYNTQTB-HAQNSBGRSA-N 196.338 2.132 0 50 AEAA FC1(F)CCC([C@H]2CCN2)CC1 885348284 GRVXYUGPJVFWHE-MRVPVSSYSA-N 175.222 2.174 0 50 AEAA CC1=NN(c2ccccc2)C(=O)CC1 91471 KQVXOJQOQRTUDA-UHFFFAOYSA-N 188.230 2.189 0 50 AEAA O=Cc1nc2ccccc2s1 158622 RHKPJTFLRQNNGJ-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro COc1c(C)cc([C@H](C)N)cc1C 3705419 PZJOZFDBKPDRHV-VIFPVBQESA-N 179.263 2.332 0 50 AEAA S=c1[nH]c2ccccc2o1 12341569 FLFWJIBUZQARMD-UHFFFAOYSA-N 151.190 2.490 0 50 AEAA in-vitro CNc1cccc(Cl)c1C(=O)O 54527150 GTDOXYQDGNOMOM-UHFFFAOYSA-N 185.610 2.080 0 50 AEAA in-vitro O=Cc1cc2cc(Cl)cnc2o1 66054347 WLBQEFRYWSZECS-UHFFFAOYSA-N 181.578 2.294 0 50 AEAA in-vitro O=C(O)c1ccc2cc(O)ccc2c1 156275 KAUQJMHLAFIZDU-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA biogenic,in-vitro CC(=O)CC1CCCC1 1690187 YYJCNNFQNIAISZ-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro CCOC(=O)C[C@H](C)C(F)(F)F 2046189 SRVTXLPAWBTQSA-YFKPBYRVSA-N 184.157 2.138 0 50 AEAA in-vitro O[C@@H]1CCC[C@H]1C1CCCC1 2168869 QMWSCHMOUMCING-VHSXEESVSA-N 154.253 2.338 0 50 AEAA O=C(O)/C=C/c1ccc(O)cc1Cl 2582765 PMPIDLFVGUWKOT-DUXPYHPUSA-N 198.605 2.143 0 50 AEAA Cc1ccccc1[C@H]1CCCN1 3732269 RSXCTIINURQYGA-LLVKDONJSA-N 161.248 2.420 0 50 AEAA in-vitro C1=CCCCC=C1 57986620 GWYPDXLJACEENP-UHFFFAOYSA-N 94.157 2.283 0 50 AEAA Cc1ccc(-n2nc(C)cc2O)cc1 100030471 AMEITLQTRCBPTA-UHFFFAOYSA-N 188.230 2.195 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC(F)(F)C[C@H]2C1 252585398 IGXNQYGTWBASGP-KVSKUHBBSA-N 190.189 2.143 0 50 AEAA in-vitro CNc1cccc(Cl)c1 167057 WFGYSQDPURFIFL-UHFFFAOYSA-N 141.601 2.382 0 50 AEAA in-vitro C[C@H](N)Cc1cn(C)c2ccccc12 204376 JCKSLVLEMICSDG-VIFPVBQESA-N 188.274 2.068 0 50 AEAA CCN(CC)C[C@H](O)c1ccccc1 399981 YTVTUNSBFXBFQJ-LBPRGKRZSA-N 193.290 2.062 0 50 AEAA CCCCCC[C@@H](O)CF 2555196 KLGNQHRPPLDIFC-MRVPVSSYSA-N 148.221 2.287 0 50 AEAA Fc1ccc(F)c2[nH]ccc12 8698088 WXDUAQYBARJXOQ-UHFFFAOYSA-N 153.131 2.446 0 50 AEAA in-vitro C[C@@H](N)c1cccc2cc[nH]c12 82850202 PFUMIOHIKRRVEE-SSDOTTSWSA-N 160.220 2.188 0 50 AEAA in-vitro COc1cc(C(=O)O)cc(C2CC2)c1 147598769 TXTHZFZFYRFREE-UHFFFAOYSA-N 192.214 2.271 0 50 AEAA C=Cc1ccc(F)cc1C=O 229394505 KQGKENUEKMBDCM-UHFFFAOYSA-N 150.152 2.281 0 50 AEAA CC(C)C(=O)NCCc1ccccc1 405588 UUJNHTZCROBQHX-UHFFFAOYSA-N 191.274 2.001 0 50 AEAA Cc1ccc2[nH]c3c(c2c1)CC[C@H]3O 436646 OMVPSCSRXFTITE-LLVKDONJSA-N 187.242 2.456 0 50 AEAA COc1cccc([C@@H](N)C2CC2)c1 3739135 ILNBYLMWHBLDTE-NSHDSACASA-N 177.247 2.105 0 50 AEAA in-vitro Nc1c(Cl)cc(O)cc1Cl 6091206 PEJIOEOCSJLAHT-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA NCCC1CCC(F)(F)CC1 90609066 GNHDMWBANSWSNL-UHFFFAOYSA-N 163.211 2.161 0 50 AEAA in-vitro CCn1ncc(-c2ccncc2)c1C 2100556244 JQCHFEVCTRUADO-UHFFFAOYSA-N 187.246 2.273 0 50 AEAA CC(=O)Nc1cccc(Cl)c1 171657 MUUQHCOAOLLHIL-UHFFFAOYSA-N 169.611 2.298 0 50 AEAA biogenic CCC(=O)Nc1cc(F)ccc1F 397759 OFDZBWRVSYEGDU-UHFFFAOYSA-N 185.173 2.313 0 50 AEAA CSCC(=O)c1ccccc1 400075 JFYSSGJLQCEDFN-UHFFFAOYSA-N 166.245 2.232 0 50 AEAA in-vitro O=C(O)Cc1ccc(Cl)cc1F 2384164 WKAZXGAJEGPUAY-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro CNCc1cc(Cl)ccc1OC 4218547 ASUJZJIMEXXDQT-UHFFFAOYSA-N 185.654 2.068 0 50 AEAA in-vitro COc1ccc2ccccc2c1CN 4227556 REAOSNBEURFYOE-UHFFFAOYSA-N 187.242 2.307 0 50 AEAA in-vitro C/C(=C\c1ccccc1)C(=O)O 4521699 XNCRUNXWPDJHGV-BQYQJAHWSA-N 162.188 2.175 0 50 AEAA biogenic,in-vitro CSc1nc(C)c2c(n1)CCCC2 6703470 ASGUINVRPAKPAS-UHFFFAOYSA-N 194.303 2.386 0 50 AEAA C[C@H]1CCC[C@H]1C 8100910 RIRARCHMRDHZAR-KNVOCYPGSA-N 98.189 2.443 0 50 AEAA CCc1cccc(CC)n1 13282472 WHTDCOSHHMXZNE-UHFFFAOYSA-N 135.210 2.206 0 50 AEAA in-vitro O=C1CCO[C@@H](c2ccccc2)C1 38540531 WDYWHODSDKVYAL-LLVKDONJSA-N 176.215 2.107 0 50 AEAA in-vitro c1ccc2c(c1)CNCC1(CCC1)O2 585139440 SFGRISWHIPIUBZ-UHFFFAOYSA-N 189.258 2.091 0 50 AEAA C=CC(=O)N1CCC(C)(C(C)C)CC1 1336703077 ULEHJPWEWPGIIY-UHFFFAOYSA-N 195.306 2.457 0 50 AEAA COC(=O)Nc1ccc(C)cc1 395484 OKBJVCWRESLMMD-UHFFFAOYSA-N 165.192 2.173 0 50 AEAA CNC(=O)Nc1cccc(C)c1C 396629 GKICMYNUSDADOC-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA CCCCC[C@H](O)CCCC(=O)O 3788202 LMHJFKYQYDSOQO-VIFPVBQESA-N 188.267 2.183 0 50 AEAA endogenous,in-man C1CCN(C2CCCC2)CC1 5133801 WYANFTXHKVXPFJ-UHFFFAOYSA-N 153.269 2.415 0 50 AEAA CC(C)(N)c1cccc(F)c1 19682474 UVDZXNRATDMYMW-UHFFFAOYSA-N 153.200 2.020 0 50 AEAA in-vitro CC[C@@H](N)c1cccc(OC)c1 20264961 YKOYYTCNJPJMSK-SNVBAGLBSA-N 165.236 2.105 0 50 AEAA in-vitro CC(C)(C)Nc1ccccc1N 34964381 MOEDDZLJZIHCHG-UHFFFAOYSA-N 164.252 2.479 0 50 AEAA in-vitro CC1=CCCC[C@H]1[C@H](C)O 45070292 DEDPOHJSMVSIGS-DTWKUNHWSA-N 140.226 2.114 0 50 AEAA COc1cc(Cl)ncc1Cl 83272772 XHZSAGSNTXMQTE-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro COc1cc(O)c(Cl)cc1F 230610331 NNOAJLWCHRJFMW-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA CCO[C@@H]1CC(=O)CCC1(C)C 725360257 GZVMQCFCIMXOLK-SECBINFHSA-N 170.252 2.171 0 50 AEAA CC(C)NC(=O)Nc1ccccc1 396199 CIBUQXSYGPGEGX-UHFFFAOYSA-N 178.235 2.217 0 50 AEAA in-vitro COc1ccc2[nH]c(C=O)c(C)c2c1 873712 HBQUHHXDJIUUIL-UHFFFAOYSA-N 189.214 2.297 0 50 AEAA in-vitro CNc1cccc(C)c1 1699966 FBGJJTQNZVNEQU-UHFFFAOYSA-N 121.183 2.037 0 50 AEAA in-vitro NCCSCc1ccc(F)cc1 2383494 ZZZHOBZYZWMETL-UHFFFAOYSA-N 185.267 2.018 0 50 AEAA in-vitro NCc1ccccc1C(F)(F)F 2539339 ZSKQIFWUTUZAGF-UHFFFAOYSA-N 175.153 2.164 0 50 AEAA CN(C)c1ccc2ccccc2n1 4798498 NEDHXUZHZBDWPK-UHFFFAOYSA-N 172.231 2.301 0 50 AEAA O=NN1CC=CC[C@H]1c1cccnc1 5420989 ZJOFAFWTOKDIFH-JTQLQIEISA-N 189.218 2.066 0 50 AEAA in-vitro CC[C@@H](N)c1ccccc1F 8698373 CQTLDYYIWIOAAV-SECBINFHSA-N 153.200 2.236 0 50 AEAA in-vitro Nc1n[nH]cc1-c1cccc(Cl)c1 12404928 AKBOVXXJALCPNM-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@H]1c1ccc(F)cc1 20392321 QJJWMUZHTDQZDW-IUCAKERBSA-N 180.178 2.014 0 50 AEAA in-vitro Fc1ccc(NC2CCOCC2)cc1 20478616 SPKGJBMEUWFXJD-UHFFFAOYSA-N 195.237 2.417 0 50 AEAA C[C@H]1Sc2ccccc2NC1=O 37877 MCEOSIYJRZMQNS-ZCFIWIBFSA-N 179.244 2.119 0 50 AEAA in-vitro O=C(Oc1ccccc1)c1ccco1 281606 YYHDAWBGVZLMAD-UHFFFAOYSA-N 188.182 2.499 0 50 AEAA CC(=O)SCc1ccco1 409294 LQOUTUIIYXYBQW-UHFFFAOYSA-N 156.206 2.059 0 50 AEAA endogenous,in-man CSc1ccccc1C=O 1728001 XIOBUABQJIVPCQ-UHFFFAOYSA-N 152.218 2.221 0 50 AEAA in-vitro CCCCCC(OC)OC 1995276 ZQUJUCJLDXTKKW-UHFFFAOYSA-N 146.230 2.186 0 50 AEAA NCCCc1ccccc1Cl 4344259 IBVNNEPIXJSRAS-UHFFFAOYSA-N 169.655 2.231 0 50 AEAA Clc1ccc(-c2nnco2)cc1 19942701 AYUDXVQMLKGODN-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA Nc1cc(F)c(Cl)c(F)c1 22011423 LURQZEKPTCFPAE-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro CCOC(=O)CCCC(C)(F)F 67794607 HRPQITWESCANBX-UHFFFAOYSA-N 180.194 2.375 0 50 AEAA C[C@@H]1OC[C@H]2Cc3ccccc3[C@H]2O1 263589387 JENHLSGTOXISDS-UISBYWKRSA-N 190.242 2.293 0 50 AEAA CC(=O)Nc1cccc2ncccc12 61038 JXDASSXQWMYQGN-UHFFFAOYSA-N 186.214 2.193 0 50 AEAA in-vitro Cc1[nH]c2c(C(=O)O)cccc2c1C 398970 ITMIUTVFOTYMOJ-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro CC(=O)Oc1ccc(Cl)cc1 823280 KEUPLGRNURQXAR-UHFFFAOYSA-N 170.595 2.265 0 50 AEAA OCCCSCc1ccccc1 1596264 JXKPOLNVTYFXSN-UHFFFAOYSA-N 182.288 2.302 0 50 AEAA in-vitro CCCNCc1ccccc1 1852617 OUMBFMLKPJUWDQ-UHFFFAOYSA-N 149.237 2.186 0 50 AEAA in-vitro Cc1cccc(-c2[nH]nc(N)c2C)c1 13998722 JHXUWBQDUNNEEH-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA CCCNC(=O)c1ccc(F)c(F)c1 23119807 NLOAFYAOJJJSMQ-UHFFFAOYSA-N 199.200 2.105 0 50 AEAA CC(C)C(=O)[C@H]1C[C@H](C)CCC1=O 112750710 ONSBAAAMUUZBQX-BDAKNGLRSA-N 182.263 2.217 0 50 AEAA CCc1cccc([C@@H]2CCNC2)c1 212638111 QAMAXWRAEUFTJU-GFCCVEGCSA-N 175.275 2.326 0 50 AEAA Cc1cc2cc(N)ccc2[nH]1 152331 JQULCCZIXYRBSE-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA in-vitro c1ccc(CNc2cncnc2)cc1 335967 LDVQFOUALXZRJO-UHFFFAOYSA-N 185.230 2.089 0 50 AEAA in-vitro c1ccc([C@@H]2OCCS2)cc1 396903 ZEBCRXPJGNVRKH-SECBINFHSA-N 166.245 2.449 0 50 AEAA CC(=O)c1ccc(C)cc1 1699969 GNKZMNRKLCTJAY-UHFFFAOYSA-N 134.178 2.198 0 50 AEAA endogenous,in-man CCOC(=O)/C=C/c1ccccc1F 2383968 YOIVHDQJCFLRRB-BQYQJAHWSA-N 194.205 2.402 0 50 AEAA CC(/C=C/c1cccnc1)=C\C(=O)O 3896922 RFGMDOCXGCLNGA-NNMZAIBHSA-N 189.214 2.126 0 50 AEAA CCOC(=O)c1c(C)cc(O)cc1C 4823158 QNDFTFMMXSXAHT-UHFFFAOYSA-N 194.230 2.186 0 50 AEAA c1ccc(NC2CCCC2)nc1 5605187 IMXRKFFAQQGZAX-UHFFFAOYSA-N 162.236 2.436 0 50 AEAA in-vitro NC1(c2ccc(Cl)cc2)CC1 11883990 MUJWLBCYTZYEQA-UHFFFAOYSA-N 167.639 2.288 0 50 AEAA in-vitro Cc1nc(Cl)c(C)nc1Cl 12958581 NKIZSFXAIKPBCL-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro N[C@@H](c1ccccc1)C(F)(F)F 19472247 DZCAUMADOBDJJH-ZETCQYMHSA-N 175.153 2.249 0 50 AEAA in-vitro CCCC[C@H]1NCCCS1 19925230 XUDPUKHCVOHLJF-QMMMGPOBSA-N 159.298 2.229 0 50 AEAA COc1ccc2c(C(C)=O)c[nH]c2c1 21982350 GAIXPKAQNPGEGP-UHFFFAOYSA-N 189.214 2.379 0 50 AEAA in-vitro O=C1CC(=O)CC(c2ccccc2)C1 100003919 UPPYKNLSSLIIAZ-UHFFFAOYSA-N 188.226 2.092 0 50 AEAA in-vitro C[C@H](N)c1cc(Cl)cc2c1OCC2 157255768 KSYXYUVBXXHRHM-LURJTMIESA-N 197.665 2.295 0 50 AEAA O=C1Cc2ccc3ccccc3c2O1 196631812 YXVNSYLJLOZDBQ-UHFFFAOYSA-N 184.194 2.301 0 50 AEAA COC(=O)c1cc(Cl)c(N)cc1C 217493068 CTENTTPHRBRPCJ-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA in-vitro CCOC(=O)c1c(N)sc(C)c1C 81475 JYSDXODDWAQWJR-UHFFFAOYSA-N 199.275 2.124 0 50 AEAA in-vitro NNc1ccc(Cl)c(Cl)c1 85241 YMJSQPNVQRHZDW-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro COc1ccc(-c2cnco2)cc1 2159732 WWTDBJIWQKDBSY-UHFFFAOYSA-N 175.187 2.350 0 50 AEAA CCCN(CCO)[C@@H]1CCC[C@@H](C)C1 3684088 NBSZUZVRSOMROT-VXGBXAGGSA-N 199.338 2.269 0 50 AEAA O=Cc1ccc(N2CCCC2)s1 3883724 RWIPJWADUBFTGN-UHFFFAOYSA-N 181.260 2.161 0 50 AEAA in-vitro O=C(c1ccco1)C(F)(F)F 6093487 MAZDPKNERLXXOV-UHFFFAOYSA-N 164.082 2.025 0 50 AEAA in-vitro Cc1cc(O)ccc1-n1cccc1 8702357 ANIQGOBXYWPCFE-UHFFFAOYSA-N 173.215 2.491 0 50 AEAA in-vitro CCOc1cc(F)ccc1C=O 19735468 AFNWRNDORVJZIM-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro CC(C)c1ccccc1CO 34514896 UTKXDSMWHKPGNZ-UHFFFAOYSA-N 150.221 2.302 0 50 AEAA Cc1ccnc(Cl)c1C 39239445 HYULJNAYJIWKQA-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA Clc1csc2cncnc12 39566017 AFGLXVCTXPSKTG-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA Cc1sc(C(F)(F)F)nc1O 44154607 OFPWMIOVEOJEBJ-UHFFFAOYSA-N 183.154 2.176 0 50 AEAA Nc1nc(Cl)c2ccc(F)cc2n1 214913786 JSGGSYDABAMACC-UHFFFAOYSA-N 197.600 2.005 0 50 AEAA C[C@@H]1C[C@@H](c2nc(N)cs2)CCO1 2490129 NBHODAAVXPBHNK-RQJHMYQMSA-N 198.291 2.008 0 50 AEAA COc1cc(C(=O)O)ccc1Cl 2562254 OXUUNDMDOOXPKY-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro CC(=O)NC12CC3CC(CC(C3)C1)C2 3860730 BCVXYGJCDZPKGV-UHFFFAOYSA-N 193.290 2.091 0 50 AEAA in-vitro Cc1c(Cl)cccc1NCC(=O)O 4542405 WXYMSKILUGMGFZ-UHFFFAOYSA-N 199.637 2.145 0 50 AEAA COc1ccc([C@@H](N)C2CC2)cc1 5210836 IVVASFZJFLBRPG-NSHDSACASA-N 177.247 2.105 0 50 AEAA in-vitro Cc1cc2c(F)c(N)ccc2[nH]1 35635543 OLSQELJCNPMVRU-UHFFFAOYSA-N 164.183 2.198 0 50 AEAA in-vitro CC12[C@H]3C4CC5[C@H]3C1(C)[C@H]5[C@H]42 101044960 IHAIXKNFOMWFIC-BHRWRQPBSA-N 146.233 2.154 0 50 AEAA Cc1cc(F)cc(C(=O)O)c1C 117687308 HZRLKIAJMBRWEX-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA CCc1cc(F)cc(C=O)c1 213680239 NJLSTRTVUZJHCS-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA Fc1cccnc1N[C@@H]1CCSC1 227777054 QAISCWBKTPUIJF-SSDOTTSWSA-N 198.266 2.138 0 50 AEAA CC1(C)CCC[C@]2(C)OC(=O)C=C12 1583510 IMKHDCBNRDRUEB-NSHDSACASA-N 180.247 2.438 0 50 AEAA endogenous,in-man CC(=O)CCc1ccccc1 1587606 AKGGYBADQZYZPD-UHFFFAOYSA-N 148.205 2.208 0 50 AEAA biogenic,in-vitro CCCCCc1cccc(=O)o1 1663619 MAUFTTLGOUBZNA-UHFFFAOYSA-N 166.220 2.373 0 50 AEAA endogenous,in-man CC(C)c1ccc(OCC(=O)O)cc1 2560490 FPVCSFOUVDLTDG-UHFFFAOYSA-N 194.230 2.273 0 50 AEAA in-vitro COc1ccc(C2CCNCC2)cc1 2577366 VCRQRAYQLAPLJH-UHFFFAOYSA-N 191.274 2.162 0 50 AEAA in-vitro Clc1ccc2[nH]ccc2n1 14401189 RFPQVCYUKAYKEG-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Clc1ccc2ncncc2c1 32203797 APZOSGVUMBJPDB-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro Cc1ccc2c(c1C)CCC2=O 32299554 YMIIQKHQXYRXGP-UHFFFAOYSA-N 160.216 2.432 0 50 AEAA CC[C@@H]1Oc2c(ccc(F)c2F)C1=O 113208657 QSTJKUOMXYVZLM-ZETCQYMHSA-N 198.168 2.319 0 50 AEAA CS[C@@H]1CC(=O)CCC1(C)C 725358904 AEHJFYYUWKFHKO-MRVPVSSYSA-N 172.293 2.497 0 50 AEAA CCCc1cncc(S)c1 757208744 CZJYRSWYVOIBMM-UHFFFAOYSA-N 153.250 2.323 0 50 AEAA Cc1cc(=O)cc(C)n1-c1ccccc1 394036 AMZZHJBEJRMVPS-UHFFFAOYSA-N 199.253 2.454 0 50 AEAA in-vitro Nc1ccc(-c2ccccn2)cc1 1437362 BXYRAPNURYRQSP-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CC[C@H](C)[C@@H](O)C(C)C 1609570 UCRQJBCLZKHOGX-YUMQZZPRSA-N 130.231 2.049 0 50 AEAA CCC[C@@H](CCOC(C)=O)SC 1850422 VIQXICKUKPVFRK-VIFPVBQESA-N 190.308 2.471 0 50 AEAA endogenous,in-man Clc1ccc2c(c1)NCCO2 16083051 WMVHXRNLZBQWFK-UHFFFAOYSA-N 169.611 2.144 0 50 AEAA in-vitro COc1ccc2ccncc2c1 16125153 PNNUXNXZDJVGSB-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro CO[C@@H]1CC=C(C)CC1 45070938 ACCCOWUHBNTLLK-MRVPVSSYSA-N 126.199 2.132 0 50 AEAA Cc1n[nH]c(-c2ccc3cc[nH]c3c2)n1 67833715 YJXXSMKTPABOME-UHFFFAOYSA-N 198.229 2.261 0 50 AEAA CCc1ccc(F)cc1C=O 213680314 JCGGHXUCLBZCOC-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA C[C@@H]1CC[C@H]2CCCN[C@H]2C1 251836036 NTFIZKBFGDVPFN-BBBLOLIVSA-N 153.269 2.175 0 50 AEAA NNc1cc(Cl)cc(Cl)c1 153196 ZQOCIFROLPHOEF-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro OCC1(c2ccccc2)CCCC1 2566222 WJMWSPUOZRYMJD-UHFFFAOYSA-N 176.259 2.491 0 50 AEAA in-vitro CC1(C)CC(CC(=O)O)CC(C)(C)N1 4602218 FYRZDTBPIGOXCS-UHFFFAOYSA-N 199.294 2.018 0 50 AEAA Cc1ccc2[nH]c(C)cc(=O)c2c1 8628599 LSWRRPBOJDRHSV-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro Cc1ccc2c(c1C)C(=O)CC2 32299557 IOTBGPYPJDUCRX-UHFFFAOYSA-N 160.216 2.432 0 50 AEAA in-vitro CC(C)[C@H]1NC(=O)C12CCCCCC2 307526327 HYVJZPUXUJNRRE-SNVBAGLBSA-N 195.306 2.481 0 50 AEAA F[C@@H]1CCCN(c2nccs2)C1 846745952 PQAPFVWNVIMZRL-SSDOTTSWSA-N 186.255 2.081 0 50 AEAA C[C@@H]1C[C@@H](C)NC(C)(C)C1 4416549 NGBCPOUXXDBLMT-HTQZYQBOSA-N 141.258 2.173 0 50 AEAA C[C@@H]1CC(=O)C[C@H](C)C1 16969495 MSANHHHQJYQEOK-KNVOCYPGSA-N 126.199 2.012 0 50 AEAA in-vitro COc1cc(C)cc(F)c1 64219773 NXQRCQBERAYLSB-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA O=C1Nc2ccccc2CN1C1CC1 165911797 OZAQDQUWIQFWLX-UHFFFAOYSA-N 188.230 2.197 0 50 AEAA C[C@@H]1CO[C@@H]([C@@H]2CC=CCC2)O1 216192994 LOMXZABWGGLGKI-OPRDCNLKSA-N 168.236 2.104 0 50 AEAA Nc1cc(Cl)c(O)c(Cl)c1 157166 KGEXISHTCZHGFT-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro Cc1noc(C)c1Br 158507 GYHZPSUAMYIFQD-UHFFFAOYSA-N 176.013 2.054 0 50 AEAA in-vitro Fc1cccc2[nH]ccc12 403104 ZWKIJOPJWWZLDI-UHFFFAOYSA-N 135.141 2.307 0 50 AEAA in-vitro O=C(O)c1ccc(-c2ccncc2)cc1 1444859 DZLGZIGLHCRIMF-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CC(C)C1CCC(=O)CC1 1577385 FPKISACHVIIMRA-UHFFFAOYSA-N 140.226 2.402 0 50 AEAA biogenic,in-vitro CCSC(C)=S 1845619 KCOPWUJJPSTRIZ-UHFFFAOYSA-N 120.242 2.087 0 50 AEAA CC[C@@](C)(CO)c1ccccc1 3137133 QZQVUOIGCIXYDH-NSHDSACASA-N 164.248 2.347 0 50 AEAA Cc1ccc(O)cc1Br 12359519 GMZKNRDHSHYMHG-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA Clc1ccc2c(c1)OCCN2 34112052 AOVKRHZWXUMSLV-UHFFFAOYSA-N 169.611 2.144 0 50 AEAA C=C1c2ccccc2CCN1C(C)=O 34596852 UPLGFWZANIAOEF-UHFFFAOYSA-N 187.242 2.062 0 50 AEAA COC(=O)c1cc(F)ccc1Cl 38536963 NRKMNOPYHIGOKT-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro O[C@@H]1CC[C@H](OCc2ccccc2)C1 86621325 SFIICXXRMNDRQC-NEPJUHHUSA-N 192.258 2.117 0 50 AEAA in-vitro CC(=O)c1ccc(-c2cc[nH]n2)cc1 150120449 OFKKXJNYLDDNLY-UHFFFAOYSA-N 186.214 2.279 0 50 AEAA O=C1O[C@H]2C=C[C@]34CCCC[C@@]3(C2)[C@@H]14 216435870 CXNXNXXGGPRISM-FSZOTQKASA-N 190.242 2.048 0 50 AEAA Cc1ccc(C)c(O[C@H](C)C(=O)O)c1 1926686 MJJBTCMCULRVQR-SECBINFHSA-N 194.230 2.155 0 50 AEAA in-vitro CCNc1ccc(C)cc1C(=O)O 8703071 BBEOAXDWSOBKMN-UHFFFAOYSA-N 179.219 2.125 0 50 AEAA in-vitro CC(C)(C)C(=O)Nc1cccc(N)c1 8703403 SWZXCZQXUJHQJZ-UHFFFAOYSA-N 192.262 2.253 0 50 AEAA in-vitro CCn1ccc2cc(C=O)ccc21 15424294 WWOYPVXWHICMOY-UHFFFAOYSA-N 173.215 2.474 0 50 AEAA in-vitro FC(F)(F)c1nnc(Cl)s1 21304390 JXKUSPGMGMPURG-UHFFFAOYSA-N 188.561 2.210 0 50 AEAA in-vitro Cc1c(F)c(F)cc(F)c1C(=O)O 21984712 ZWSKKNZVRSHNGN-UHFFFAOYSA-N 190.120 2.111 0 50 AEAA in-vitro C1=CNc2ccccc2N=C1 100661080 ZVAPWJGRRUHKGP-UHFFFAOYSA-N 144.177 2.328 0 50 AEAA CCC(CC)(CN)C(F)(F)F 536946912 YORWYADLZTWZHM-UHFFFAOYSA-N 169.190 2.314 0 50 AEAA in-vitro CCOC(=O)NC1CCCCC1 393891 ZAVUHLXZFYNAMG-UHFFFAOYSA-N 171.240 2.065 0 50 AEAA in-vitro Cc1ccc(C(=O)NC(C)C)c(C)c1 514677 PQXBSLQAFRCBKY-UHFFFAOYSA-N 191.274 2.442 0 50 AEAA COc1cccc([C@H]2CCCN2)c1 3732262 QGKFYRMABWIOIW-LLVKDONJSA-N 177.247 2.120 0 50 AEAA in-vitro C[C@@H]1C(=O)CCC[C@H]1C 6030802 OZCVOEUWYVVVME-RQJHMYQMSA-N 126.199 2.012 0 50 AEAA in-vitro C[C@H](N)c1ccc(OC(F)F)cc1 12401878 RTLQRHINHVOHHH-LURJTMIESA-N 187.189 2.308 0 50 AEAA in-vitro CC(C)[C]1[CH][CH][CH][CH]1 100057089 MCDFAVQRBQQKCB-UHFFFAOYSA-N 107.176 2.048 0 50 AEAA CN[C@@H](C)C(=O)c1ccccc1Cl 126173485 UHVGPEBZWPKWNT-ZETCQYMHSA-N 197.665 2.131 0 50 AEAA CCc1ccc(F)c(C(=O)O)c1 143036643 NNJSDVWFUJMHSO-UHFFFAOYSA-N 168.167 2.086 0 50 AEAA C1C[C@H]2[C@H]3CC[C@H]4[C@H]1[C@H]2[C@H]43 253588674 NUFMNRYWZHLLTD-IWSVPVBZSA-N 134.222 2.298 0 50 AEAA Clc1ncc(-c2cc[nH]n2)s1 725273352 WPZUWXNXCDNTHH-UHFFFAOYSA-N 185.639 2.187 0 50 AEAA Cc1cc(C)c(C(=O)O)c(C)c1 159788 FFFIRKXTFQCCKJ-UHFFFAOYSA-N 164.204 2.310 0 50 AEAA biogenic,in-vitro Cc1ccc2c(c1)NC(=O)C(C)(C)O2 4300713 ZFVLXVXZFNWHAK-UHFFFAOYSA-N 191.230 2.105 0 50 AEAA in-vitro CC(=O)N/C(Cl)=C/c1ccccc1 4532475 NGYIKFDITLGDBO-JXMROGBWSA-N 195.649 2.360 0 50 AEAA C1CCC(N2CCCC2)CC1 5133630 ULBBXWVIXXPSOD-UHFFFAOYSA-N 153.269 2.415 0 50 AEAA in-vitro Brc1cccc2cn[nH]c12 14007945 KMHHWCPTROQUFM-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vivo CNCc1ccc(C)c(C)c1 36923361 XWOIGIUHCAXXDJ-UHFFFAOYSA-N 149.237 2.023 0 50 AEAA in-vitro CC(C)C(=O)[C@@H]1C[C@H](C)CCC1=O 112750707 ONSBAAAMUUZBQX-RKDXNWHRSA-N 182.263 2.217 0 50 AEAA COc1nc2c(OC)cccc2s1 141721831 SPSGTYIHXMQOGT-UHFFFAOYSA-N 195.243 2.314 0 50 AEAA Fc1cc2ccccc2[nH]1 166730255 QISSVLCQDNIJCS-UHFFFAOYSA-N 135.141 2.307 0 50 AEAA CC(F)(F)c1ncc(C=O)s1 214145142 OTYMBBCRNNCHJW-UHFFFAOYSA-N 177.175 2.067 0 50 AEAA C[C@H]1[C@@H]2CC=CC[C@H]12 253592367 YMFIIDZVPVKQEH-WHUPJOBBSA-N 108.184 2.219 0 50 AEAA Cc1ccc2oc(=O)ccc2c1 57740 FXFYOPQLGGEACP-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA endogenous,in-man CCNc1cc(O)ccc1C 409228 CTGSQPRDMHCIMM-UHFFFAOYSA-N 151.209 2.132 0 50 AEAA in-vitro C[C@@](O)(c1ccccc1)c1ccccn1 1651819 JZSWVCNVNOZMFN-CYBMUJFWSA-N 199.253 2.337 0 50 AEAA in-vitro CCOC(=O)c1ccc(C)cc1F 1722887 ZWWVHEVIVRTABT-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA in-vitro O=Cc1cccn1Cc1ccccc1 8728385 JNHZZTKKFSPICX-UHFFFAOYSA-N 185.226 2.349 0 50 AEAA in-vitro Cc1[nH]nnc1-c1ccc(Cl)cc1 170620403 IIPOQCXWGRGHQM-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA in-vitro Nc1cc(-c2ccccc2)ccn1 330748 BAOIJCGWLQNKOE-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CC[C@H](C)NC(=O)c1ccccc1 405217 WSCVMXQGRHTYEP-VIFPVBQESA-N 177.247 2.215 0 50 AEAA c1coc(CNC2CCCC2)c1 795093 QTSNVDAUJAGULA-UHFFFAOYSA-N 165.236 2.312 0 50 AEAA in-vitro O=C(O)CCCc1ccc(F)cc1 1602066 XVQYBBYOYJXQBF-UHFFFAOYSA-N 182.194 2.233 0 50 AEAA in-vitro CCC(=O)C[C@@H](C)CC 2034856 PSBKJPTZCVYXSD-ZETCQYMHSA-N 128.215 2.402 0 50 AEAA CCCCN(CC)CC 2037813 ORSUTASIQKBEFU-UHFFFAOYSA-N 129.247 2.128 0 50 AEAA CC(C)c1cccc(NN)c1 2572337 HUODPXFNUJUNHR-UHFFFAOYSA-N 150.225 2.096 0 50 AEAA in-vitro CSc1ccc(CCC(=O)O)cc1 2580676 ASTVFRXZLBGVRL-UHFFFAOYSA-N 196.271 2.426 0 50 AEAA in-vitro CCc1cnc(C)nc1Cl 19091755 RHRZSUJCSOWRHN-UHFFFAOYSA-N 156.616 2.001 0 50 AEAA in-vitro CCc1ccc2nccc(N)c2c1 32099418 QVBZMOLISBWGIW-UHFFFAOYSA-N 172.231 2.379 0 50 AEAA in-vitro Oc1ccc(OCC2CC2)cc1 34143568 QEFZFASAZLTLEU-UHFFFAOYSA-N 164.204 2.181 0 50 AEAA in-vitro CC(=O)c1cc(C)cnc1Cl 39961284 SBQKXCFSDHHMOW-UHFFFAOYSA-N 169.611 2.246 0 50 AEAA in-vitro O=C(O)Cc1ccc2occc2c1 44374859 XUTBNKYATQJDLC-UHFFFAOYSA-N 176.171 2.060 0 50 AEAA in-vitro CCc1cccc(C(=O)[C@H](C)NC)c1 95215377 XKZMMQQSZJUMDL-VIFPVBQESA-N 191.274 2.040 0 50 AEAA in-vitro CC(C)[C@@H]1NCC12CCCC2 299805292 HLTAWPYPYZTWSS-VIFPVBQESA-N 153.269 2.175 0 50 AEAA O=C(O)c1c(F)ccc2ccncc12 390822173 ONWAQCJVFPMDNQ-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CCCCC1(O)CCCC1 1561953 GQTUSXZITATQAM-UHFFFAOYSA-N 142.242 2.482 0 50 AEAA CC[C@H](N)c1ccccc1 1665102 AQFLVLHRZFLDDV-VIFPVBQESA-N 135.210 2.096 0 50 AEAA in-vitro CC(C)C(=O)OCc1ccccc1 1677783 UIKJRDSCEYGECG-UHFFFAOYSA-N 178.231 2.386 0 50 AEAA endogenous,in-man CCC(=O)Nc1cc(C)ccc1OC 5307355 RVTLWPXPZGBKTQ-UHFFFAOYSA-N 193.246 2.352 0 50 AEAA CC1(C)C[C@H](O)c2cc(F)ccc2O1 33495053 BEZSNFOXBWMXRK-VIFPVBQESA-N 196.221 2.420 0 50 AEAA Cc1cc2sc(N)nc2cc1F 34308512 OQQFVEGDEQPCHH-UHFFFAOYSA-N 182.223 2.326 0 50 AEAA in-vitro CCOC(=O)CCC(C)(C)C 34447596 PUJGGPCGKBGBAD-UHFFFAOYSA-N 158.241 2.376 0 50 AEAA in-vitro Clc1cc(C2CC2)ncn1 38580384 QQWGJFXERXLUHI-UHFFFAOYSA-N 154.600 2.007 0 50 AEAA in-vitro O=Cc1cc2cccnc2cc1F 63772352 MXHXHJCXWSYDQO-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA C[C@@H](O)c1cccc(F)c1F 69630106 IWMIWBJLOWDKSQ-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro Nc1ccccc1[C@H]1CC1(F)F 259857923 WWQFYSHEIYCVIY-SSDOTTSWSA-N 169.174 2.391 0 50 AEAA NC(=O)c1ccc(-c2ccco2)s1 306182697 YFHMMOJNYSCTCA-UHFFFAOYSA-N 193.227 2.107 0 50 AEAA c1ccc([C@H]2OCCS2)cc1 396902 ZEBCRXPJGNVRKH-VIFPVBQESA-N 166.245 2.449 0 50 AEAA Cc1cccc(C)c1NC(=O)N(C)C 397297 FKGQOVASLBRUAN-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA Cc1ccc2c(CC(=O)O)coc2c1 447040 ZGVSMROZRSOMIQ-UHFFFAOYSA-N 190.198 2.368 0 50 AEAA in-vitro CC[C@@H](NC)c1ccccc1 1720770 YELGXBUYFOSFJM-SNVBAGLBSA-N 149.237 2.357 0 50 AEAA in-vitro Cc1ccc([C@H](O)CNC(C)C)cc1 2510052 PFKFCGHAGOLFNW-GFCCVEGCSA-N 193.290 2.026 0 50 AEAA in-vitro COc1cc(Cl)ccc1F 2584276 HZOCKBSKQYBWPS-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA C[C@H]1C[C@@H](N)CC(C)(C)C1 4343438 ZGMQLPDXPUINCQ-JGVFFNPUSA-N 141.258 2.160 0 50 AEAA Cc1c(O)cnc2ccccc12 5159818 UCYWRHDNJCNVNK-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA CCCC[C@@H](N)c1cccnc1 19091677 FPBYBHDBWKITIQ-SNVBAGLBSA-N 164.252 2.272 0 50 AEAA in-vitro OCCc1ccc(C(F)(F)F)cc1 25724093 SXMYWTQEZRZKBK-UHFFFAOYSA-N 190.164 2.240 0 50 AEAA O=Cc1ccsc1Cl 39190020 UFRQDLJDTSUKCS-UHFFFAOYSA-N 146.598 2.214 0 50 AEAA in-vitro CCc1cccc(C=O)c1F 116684821 VVKOTFRSVIOXPK-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA N[C@@H]1CC[C@H]2CCCC[C@H]2C1 146471779 FFROQSBSJYRALS-KXUCPTDWSA-N 153.269 2.304 0 50 AEAA in-vitro COc1cc(C)c(F)c(F)c1 263622918 CBCFSSRILUSZHC-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA FCCN1CC[C@@H]2CCCC[C@H]2C1 306527129 WNXJNCJAXAIZOB-QWRGUYRKSA-N 185.286 2.468 0 50 AEAA Cc1ocnc1NC(=O)OC(C)(C)C 1857783883 IBJKXGFHOGNYBN-UHFFFAOYSA-N 198.222 2.330 0 50 AEAA Cc1cccc(C)c1 968281 IVSZLXZYQVIEFR-UHFFFAOYSA-N 106.168 2.303 0 50 AEAA biogenic,in-man Cc1cccc(O[C@@H](C)C(=O)O)c1C 1459378 OMPCOTDSWVBJCH-VIFPVBQESA-N 194.230 2.155 0 50 AEAA in-vitro CNCCCCc1ccccc1 1577516 TXYKOQZEJZWJEN-UHFFFAOYSA-N 163.264 2.229 0 50 AEAA in-vitro C1CC[C@H]2S[C@H]2C1 1689751 PQWJNIJNYRPOAA-OLQVQODUSA-N 114.213 2.044 0 50 AEAA in-vitro NCC1C2CC3CC(C2)CC1C3 1733077 UIIZRVWVFJSCHN-UHFFFAOYSA-N 165.280 2.017 0 50 AEAA in-vitro Cc1cccc2c1CCC2=O 2560659 RUORWXQKVXTQJJ-UHFFFAOYSA-N 146.189 2.124 0 50 AEAA in-vitro Cc1ccnc2nc3ccccc3n12 3121902 XWYIVUKNTOQDNX-UHFFFAOYSA-N 183.214 2.191 0 50 AEAA O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 3860319 UPMAOXLCTXPPAG-IVZWLZJFSA-N 154.253 2.338 0 50 AEAA Cc1ccc(F)cc1S 4255983 AVPBPARCKGVYMH-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA OCc1ccc(Br)s1 8727737 DBRSLMCLMMFHEF-UHFFFAOYSA-N 193.065 2.003 0 50 AEAA in-vitro COc1ccc(C(C)C)cc1N 36201383 DCMUUSUYVZEYNG-UHFFFAOYSA-N 165.236 2.401 0 50 AEAA CCOC(=O)Nc1cccs1 39139238 RRMXNBZSHDZAJJ-UHFFFAOYSA-N 171.221 2.317 0 50 AEAA CCC(CC)C[C@@H](CC)C(N)=O 71774088 WBCZEXDUVMXLAF-SECBINFHSA-N 171.284 2.324 0 50 AEAA C1=C[C@@H]2C=C[C@H]3CC=C1[C@H]23 101046239 RZYBQZRCZADBQO-JEZHCXPESA-N 130.190 2.305 0 50 AEAA [C-]#[N+]c1ccccc1CC(OC)OC 142370639 XSTAOBURMHGXDG-UHFFFAOYSA-N 191.230 2.399 0 50 AEAA in-vitro Cc1cc(F)c(C)cc1O 143325001 SZAAQEQSQLOKQW-UHFFFAOYSA-N 140.157 2.148 0 50 AEAA CCc1cc(F)c(C(=O)O)cc1F 143633158 PKOYZJCWRGBZQD-UHFFFAOYSA-N 186.157 2.225 0 50 AEAA CCOC(=O)C1=C(C)CCC1 165683638 OFSLDYNRTCQKFU-UHFFFAOYSA-N 154.209 2.050 0 50 AEAA O=C(O)Cc1ccc2ccccc2c1 65317 VIBOGIYPPWLDTI-UHFFFAOYSA-N 186.210 2.467 0 50 AEAA biogenic,in-vitro Cc1ccc2oc(=O)cc(C)c2c1 401838 VSSFMDMVOWSDBX-UHFFFAOYSA-N 174.199 2.410 0 50 AEAA COc1cc2ccccc2cc1CO 403462 QUFXVYRFRKHGBW-UHFFFAOYSA-N 188.226 2.341 0 50 AEAA in-vitro Nc1ccccc1[C@@H](N)c1ccccc1 20272720 SJCSSVLZFASSLN-ZDUSSCGKSA-N 198.269 2.317 0 50 AEAA in-vitro Fc1c[nH]c2nccc(Cl)c12 75629613 FWZLZMBIFJYSAU-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro O=C(O)C12CCC(CF)(CC1)CC2 238682136 JPZFXZVCKYUDMD-UHFFFAOYSA-N 186.226 2.381 0 50 AEAA CC[C@@H]1C[C@H](O)[C@H](C)[C@@H](C)S1 252370370 XRMIWNBIATYIHB-BGZDPUMWSA-N 174.309 2.287 0 50 AEAA CC1(C)CCC(=O)C[C@H]1N1CCCC1 725362752 VZQFWRBRSGAVSX-LLVKDONJSA-N 195.306 2.230 0 50 AEAA NCC1CC[C@H]2[C@H](CC1)C2(F)F 1554693369 RMLCFGSFIVLWET-YUMQZZPRSA-N 175.222 2.017 0 50 AEAA O=C(O)c1cnc(Cl)c(Cl)c1 39488 RNRLTTNKVLFZJS-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA Cc1ccc(-n2nc(C)cc2N)cc1 151225 WQUNBEPKWJLYJD-UHFFFAOYSA-N 187.246 2.071 0 50 AEAA CC1(C)C(=O)[C@@]2(C)CC[C@@H]1C2 967571 LHXDLQBQYFFVNW-XCBNKYQSSA-N 152.237 2.402 0 50 AEAA endogenous,in-man O=Cc1ccc2ccccc2c1O 967822 OITQDWKMIPXGFL-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA in-vitro O=C1OCC=C1Sc1ccccc1 1590193 NYSGNNULGPBKOK-UHFFFAOYSA-N 192.239 2.219 0 50 AEAA CCNc1cccc(C)c1 1648141 GUYMMHOQXYZMJQ-UHFFFAOYSA-N 135.210 2.427 0 50 AEAA in-vitro O=C(O)c1c(F)ccc(Cl)c1F 2381664 APQTVWJSXBBNEI-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro OCCSc1cccc(Cl)c1 2511071 DIQOFIWQLPICQJ-UHFFFAOYSA-N 188.679 2.424 0 50 AEAA O=C(O)c1cccc(-c2cccnc2)c1 2581037 PXASTGBSGPFLFJ-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro COc1cccc2cc(C=O)oc12 3886388 ZVPJQWBKNUJXSY-UHFFFAOYSA-N 176.171 2.254 0 50 AEAA in-vitro CC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 4429850 NDZIFIKZHLSCFR-YIZRAAEISA-N 138.210 2.012 0 50 AEAA COc1cccc(-c2noc(C)n2)c1 6730260 VNTOYRZCWLFMCC-UHFFFAOYSA-N 190.202 2.054 0 50 AEAA Cc1ccccc1CNC(C)C 10436213 UZZWRYCILDHXEC-UHFFFAOYSA-N 163.264 2.493 0 50 AEAA CNCc1ccc(F)cc1Cl 19393538 SOYPZBKNEIEUIG-UHFFFAOYSA-N 173.618 2.199 0 50 AEAA in-vitro C[S@](=O)c1ccccc1Cl 33374279 JBBMLDVMKGVUIS-SNVBAGLBSA-N 174.652 2.077 0 50 AEAA O=C(O)C[C@@H]1CCc2ccc(F)cc21 41206600 LHUYQQXFPZPNDL-QMMMGPOBSA-N 194.205 2.330 0 50 AEAA in-vitro CCOC(=O)NC[C@]1(C)C=CCC1 45070438 MWAGSISOBXLHAR-SNVBAGLBSA-N 183.251 2.089 0 50 AEAA CCOC(=O)c1cc(Cl)cnc1C 66319062 PTFXNMXWXUGGBH-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA O=C1[C@H]2C=CC=C[C@H]1[C@H]1C=C[C@H]2C1 100971841 INLAFCWZCJGTFM-NAKRPEOUSA-N 172.227 2.120 0 50 AEAA Oc1cc(F)cc(C2CC2)c1 156703212 XPUKOCHCVPJRTM-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA C[C@@H]1CC[C@H]2NCCC[C@H]2C1 166603982 ROZZTFNAIYMQEK-KXUCPTDWSA-N 153.269 2.175 0 50 AEAA in-vitro CC(=O)N1CC(C)(C)[C@@H]1c1ccco1 632616026 SILCUIVPGBJTHZ-JTQLQIEISA-N 193.246 2.209 0 50 AEAA C[C@H]1CCCC[C@H]1CC(=O)O 392266 XZOWBIJUQVPEKP-YUMQZZPRSA-N 156.225 2.287 0 50 AEAA Cc1ccccc1CCCC(=O)O 404965 NIFKEMVXLXJUSL-UHFFFAOYSA-N 178.231 2.402 0 50 AEAA in-vitro C[C@@H]1CO[C@@H](c2ccccc2)O1 493111 CDIKGISJRLTLRA-PSASIEDQSA-N 164.204 2.121 0 50 AEAA endogenous,in-man CCCc1ccccc1O 1692499 LCHYEKKJCUJAKN-UHFFFAOYSA-N 136.194 2.345 0 50 AEAA endogenous,in-man Cc1cccc2c1OCCCC2=O 5748254 PQBKIFOBYHBUSW-UHFFFAOYSA-N 176.215 2.350 0 50 AEAA in-vitro CCCC[C@@H](N)c1ccncc1 15781565 SZGIRYDKZFHNIV-SNVBAGLBSA-N 164.252 2.272 0 50 AEAA Cc1cc(C)c2c(c1C)OCC2=O 16268826 YXXBQQCBCCHYCD-UHFFFAOYSA-N 176.215 2.187 0 50 AEAA Cc1cccc2cc(C(=O)O)oc12 20389891 ZGVCUDGNUWNJDI-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro Clc1nc(Cl)c2[nH]ccc2n1 30678372 MVTLFDKTYGKJEX-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro COc1ccc(Cl)cc1[C@@H](C)O 36156517 SZSSGZBQJZZVER-ZCFIWIBFSA-N 186.638 2.402 0 50 AEAA in-vitro CCOC(=O)c1ccc(OC)c(F)c1 43503564 VODIPQFZQVFWFX-UHFFFAOYSA-N 198.193 2.011 0 50 AEAA CCOC(=O)c1cc(C)ccc1F 44200642 ZRLAZXWLICGMKF-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA in-vitro COC(=O)/C=C/c1c(F)cccc1F 94845480 AAFOYRAHPCQEFT-AATRIKPKSA-N 198.168 2.151 0 50 AEAA Cc1cc(C)cc([C@@]2(F)CCNC2)c1 158188225 ADHGNNOHHQBYPO-GFCCVEGCSA-N 193.265 2.462 0 50 AEAA in-vitro Clc1csc(NC2CC2)n1 164967652 GAMPYISOLMOKHT-UHFFFAOYSA-N 174.656 2.371 0 50 AEAA CSc1nc(=S)cc(C)[nH]1 1675804 PWIVSHYPWDPRDY-UHFFFAOYSA-N 172.278 2.170 0 50 AEAA CCC[C@H](CCOC(C)=O)SC 1850423 VIQXICKUKPVFRK-SECBINFHSA-N 190.308 2.471 0 50 AEAA endogenous,in-man O=C(O)c1cc(Cl)cs1 2572217 JWQMRBBWZUKWFJ-UHFFFAOYSA-N 162.597 2.100 0 50 AEAA in-vitro Oc1ccc(F)c(Br)c1 2580752 QWTULQLVGNZMLF-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 3860320 UPMAOXLCTXPPAG-LPEHRKFASA-N 154.253 2.338 0 50 AEAA Cc1ccc(CNC(C)C)cc1 10435770 OOCHMURHBNXLEJ-UHFFFAOYSA-N 163.264 2.493 0 50 AEAA in-vitro C[C@@H]1C[C@@H](N)c2ccccc21 19972466 AAYKJFZVFFINFK-GMSGAONNSA-N 147.221 2.194 0 50 AEAA in-vitro CNc1cccc(C)c1C 20055837 BKGYPYOTCMXDGV-UHFFFAOYSA-N 135.210 2.345 0 50 AEAA in-vitro Oc1cnc2ccc(F)cc2c1 44185137 FUEXQMHPXCXPMM-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro C=CC(=O)Nc1ccc(C)c(OC)c1 142088439 MLBARMMXRQCHNS-UHFFFAOYSA-N 191.230 2.128 0 50 AEAA O=C(c1ccccn1)[C@@H]1CCSC1 215687504 QPGZKKOAOOEUSE-MRVPVSSYSA-N 193.271 2.017 0 50 AEAA Oc1cc(Cl)ccc1-c1cc[nH]n1 238693340 AIYKZADXHCJVCC-UHFFFAOYSA-N 194.621 2.436 0 50 AEAA OC[C@H]1CCCN1CC1CCCCC1 216145 PUOPWCAPWWHEOI-GFCCVEGCSA-N 197.322 2.023 0 50 AEAA CC1CCC(N2CCC[C@@H]2CO)CC1 217509 XFLXUPIJACULKK-HTAVTVPLSA-N 197.322 2.022 0 50 AEAA c1ccc2nc(C3=NCCO3)ccc2c1 349024 USDSJWOYSHFPND-UHFFFAOYSA-N 198.225 2.012 0 50 AEAA in-vitro C/C(=C\C(=O)O)c1ccc(C)cc1 395688 YAOUORFQUQWGHU-VQHVLOKHSA-N 176.215 2.483 0 50 AEAA Fc1cnc(Br)c(F)c1 2513193 PAYLLTXDCVQGLW-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro NCc1ccc(C(F)(F)F)c(F)c1 2560181 XYWYEOHNURYGGP-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro COCCCN[C@@H]1CCC[C@@H](C)C1 2897668 CHVSKJXXEAHNKD-GHMZBOCLSA-N 185.311 2.191 0 50 AEAA C1=CC=CC=CC=C1 8373770 KDUIUFJBNGTBMD-UHFFFAOYSA-N 104.152 2.225 0 50 AEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CCNC3 22863548 LYHQPJGFWRVZED-UHFFFAOYSA-N 186.258 2.122 0 50 AEAA Cc1nc(Cl)nc(C)c1Cl 34174066 RUQQKYAEQGBNCT-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA CC(C)(C)n1nc(C2CCC2)cc1N 64034105 VZZTXMPAZZZOFX-UHFFFAOYSA-N 193.294 2.488 0 50 AEAA in-vitro Oc1cc(O)cc(C(F)(F)F)c1 97758439 LXCRBEFECXIJJV-UHFFFAOYSA-N 178.109 2.117 0 50 AEAA NCc1cscc1C(F)(F)F 307701130 MYWQNQVKNYMWSK-UHFFFAOYSA-N 181.182 2.226 0 50 AEAA CCC[C@H]1CCC(=O)C[C@@H]1OC 725362850 VOAHJSQAIBLKER-WPRPVWTQSA-N 170.252 2.171 0 50 AEAA CCOC(=O)c1cc(C)cc(C)c1 2560620 IHAAVLXHNOZMBC-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro CCOc1cccc(C=O)c1OCC 2563912 PBXMCIHCBBHGJH-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA CCCOc1ccc(CC(=O)O)cc1 4227515 ULLCOWORODEDBK-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro O=NN1CCCc2ccccc21 4844093 FAWGKYZUQAMFJR-UHFFFAOYSA-N 162.192 2.121 0 50 AEAA COc1cccc(-c2cnccn2)c1 12357057 FFKZZCMVJFZYQQ-UHFFFAOYSA-N 186.214 2.152 0 50 AEAA N[C@@H]1CCC[C@H]2CCCC[C@@H]12 17287555 RCURQHDMKQNLQF-OPRDCNLKSA-N 153.269 2.304 0 50 AEAA in-vitro CC(C)(CO)c1ccccc1F 32006498 XFATWAPCUFYQPM-UHFFFAOYSA-N 168.211 2.096 0 50 AEAA C1CC([C@H]2CCCNCC2)C1 584880135 LGIBFKOBVKPOCG-JTQLQIEISA-N 153.269 2.176 0 50 AEAA in-vitro COC1(OC)CCCCC[C@H]1F 601013360 AGTZSGGWGMAQNF-MRVPVSSYSA-N 176.231 2.278 0 50 AEAA N=c1ccn(Cc2ccccc2)cc1 59391 KHFPLJSUSKBXHP-UHFFFAOYSA-N 184.242 2.016 0 50 AEAA biogenic Cc1ccc(-n2cccc2)c(O)c1 109504 HRDMSLORWQIPIW-UHFFFAOYSA-N 173.215 2.491 0 50 AEAA Nc1ccccc1[C@H](O)c1ccccc1 2146937 NAWYZLGDGZTAPN-CYBMUJFWSA-N 199.253 2.351 0 50 AEAA in-vitro C[C@@H]1Cc2ccccc2N1C 2172636 ZDOWGOCJXFRDOM-MRVPVSSYSA-N 147.221 2.067 0 50 AEAA Cc1ccc(F)c(C)c1 2528190 AAIJEURQKZASKQ-UHFFFAOYSA-N 124.158 2.443 0 50 AEAA in-vitro Clc1ccc2cccnc2n1 13208192 HTIZLJISEUYGSA-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro O=C(CC(F)(F)F)C(F)(F)F 16082660 WRTVISAIMBSMEN-UHFFFAOYSA-N 180.047 2.070 0 50 AEAA in-vitro CNCc1cc2cc(C)ccc2[nH]1 16941584 CXKIZRJIBLXHJE-UHFFFAOYSA-N 174.247 2.196 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@@H]1c1ccccc1F 20391968 OLDXGEXZLWOGJN-SFYZADRCSA-N 180.178 2.014 0 50 AEAA in-vitro CCC[C@H](C)CCOC(C)=O 44075701 JASARFBWVJNEMI-QMMMGPOBSA-N 158.241 2.376 0 50 AEAA in-vitro C[C@H]1CCCN1c1ccncc1F 641408455 JUBMJHFEECCIPG-QMMMGPOBSA-N 180.226 2.209 0 50 AEAA CC(=O)[C@H](C)Oc1ccccc1 170467 GYXROYABIGAUKY-VIFPVBQESA-N 164.204 2.043 0 50 AEAA in-vitro CC(=O)OC[C@H]1C[C@H]1c1ccccc1 295694 NJRPHCOIPZNJRF-NEPJUHHUSA-N 190.242 2.353 0 50 AEAA CCNC(=O)Nc1cccc(C)c1 396690 BPHZFEVQCVQKLZ-UHFFFAOYSA-N 178.235 2.136 0 50 AEAA C[C@H]1CC(=O)c2ccccc21 1575452 XVTQSYKCADSUHN-ZETCQYMHSA-N 146.189 2.377 0 50 AEAA in-vitro CCCCOC(=O)[C@@H](C)CC 1850618 OTKQNSSMCDLVQV-QMMMGPOBSA-N 158.241 2.376 0 50 AEAA endogenous,in-man Cc1ccnc(Br)c1F 2526712 XEYHVDSBHMACII-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro NCc1nc(-c2ccccc2)cs1 2545010 AFSCUDNEJWEMEA-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA in-vitro S=c1nc(-c2ccccn2)cc[nH]1 31775840 UPVNBRCSYKXAJY-UHFFFAOYSA-N 189.243 2.201 0 50 AEAA in-vitro COCOc1cc(F)ccc1Cl 261493922 LZEWHGKHLHKQPP-UHFFFAOYSA-N 190.601 2.462 0 50 AEAA CCOP(C)OCC 1445005 NSSMTQDEWVTEKN-UHFFFAOYSA-N 136.131 2.001 0 50 AEAA in-vitro CC[C@@H](CO)c1ccccc1 2043591 DNHNBMQCHKKDNI-VIFPVBQESA-N 150.221 2.173 0 50 AEAA in-vitro C=CC[C@@H](C(=O)OC)C(C)C 3651714 DQBQIJZLLUJFAB-MRVPVSSYSA-N 156.225 2.008 0 50 AEAA N[C@@H]1CCCCc2ccccc21 5934757 UFBOKWPYNNXYIS-LLVKDONJSA-N 161.248 2.413 0 50 AEAA in-vitro CCc1ccc(O)c(-c2cc[nH]n2)c1 15442883 TZMRUQWCXUZYKL-UHFFFAOYSA-N 188.230 2.345 0 50 AEAA in-vitro CC(C)(C)c1ccc(O)cc1O 33505713 YBKODUYVZRLSOK-UHFFFAOYSA-N 166.220 2.395 0 50 AEAA O=C1CCOc2cc(Cl)ccc21 34288296 YBCBUDKINFJWHE-UHFFFAOYSA-N 182.606 2.305 0 50 AEAA in-vitro CCCCn1cnc2cc(N)ccc21 40162963 ZHLIYHTXCMFVOS-UHFFFAOYSA-N 189.262 2.419 0 50 AEAA in-vitro CC(C)c1cc(C=O)cc(C(=O)O)c1 115400393 NEJARMQYBYJDGE-UHFFFAOYSA-N 192.214 2.321 0 50 AEAA CSc1cccc(OC(C)=O)c1 117360193 RLKIEOOSNLLBTH-UHFFFAOYSA-N 182.244 2.334 0 50 AEAA Cc1cc(C)n(-c2ccccc2)n1 281086 ULPMPUPEFBDQQA-UHFFFAOYSA-N 172.231 2.489 0 50 AEAA CCc1ccc(C=O)cc1 2003388 QNGNSVIICDLXHT-UHFFFAOYSA-N 134.178 2.062 0 50 AEAA endogenous,in-man C[C@H]1CC(=O)C[C@H](C)C1 4579006 MSANHHHQJYQEOK-RNFRBKRXSA-N 126.199 2.012 0 50 AEAA in-vitro CC[C@](C)(O)Cc1ccccc1 5923740 FTZBYXCNXOPJEL-NSHDSACASA-N 164.248 2.390 0 50 AEAA in-vitro Nc1ccc(C2CCOCC2)cc1 20417498 ZPKIQSVHYPMNNO-UHFFFAOYSA-N 177.247 2.163 0 50 AEAA in-vitro C[C@@H]1CC[C@@H]2CCCC[C@H]2N1 33950042 FJRLSRUBXMUSOC-KXUCPTDWSA-N 153.269 2.317 0 50 AEAA CCc1ccc(CC)o1 33950834 OKYQOKFZRFUBJX-UHFFFAOYSA-N 124.183 2.404 0 50 AEAA Cc1cn2c(Cl)cccc2n1 34186198 NFHLRTWNWUQSHW-UHFFFAOYSA-N 166.611 2.296 0 50 AEAA in-vitro Cc1nc(C)c(C)c(Cl)n1 37947814 DIZOLBAICJZMSH-UHFFFAOYSA-N 156.616 2.055 0 50 AEAA NCc1ccc(C23CC(C2)C3)cc1 238642172 DJDAFISBHLZHMF-UHFFFAOYSA-N 173.259 2.197 0 50 AEAA in-vitro Nc1ccc2c(c1)-c1ccccc1C2=O 119800 POZGQVDLSXSKHX-UHFFFAOYSA-N 195.221 2.480 0 50 AEAA Cc1[nH]c2ccc(F)cc2c1CCN 140728 AXXQDWYYFLLDCG-UHFFFAOYSA-N 192.237 2.117 0 50 AEAA in-vitro Oc1ccccc1Br 388200 VADKRMSMGWJZCF-UHFFFAOYSA-N 173.009 2.155 0 50 AEAA endogenous,in-man Oc1ccc(Cl)cc1F 389569 ZKMUKBBWORLNLA-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro CCCCOC(=O)c1ccc(O)cc1 1586769 QFOHBWFCKVYLES-UHFFFAOYSA-N 194.230 2.349 0 50 AEAA endogenous,in-man CCC(=O)Oc1ccccc1 1694849 DYUMLJSJISTVPV-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA CC/C=C\C[C@H]1CCCC(=O)O1 33838446 XPPALVZZCMPTIV-TYRPZCRBSA-N 168.236 2.438 0 50 AEAA CCc1c(C)nc(C)nc1Cl 38004016 MADHSYWCRTYDSK-UHFFFAOYSA-N 170.643 2.309 0 50 AEAA C[C@@H]1Oc2ccccc2N=C1N(C)C 102194934 VKJLBIBWTGZJGZ-QMMMGPOBSA-N 190.246 2.059 0 50 AEAA Cc1c(Cl)ccc([N+](=O)[O-])c1O 168351700 VJIHQZQXLANCBC-UHFFFAOYSA-N 187.582 2.262 0 50 AEAA CNc1cccc(Cl)c1C(=O)OC 203785065 NQAWGTMGDCIXAS-UHFFFAOYSA-N 199.637 2.168 0 50 AEAA in-vitro Nc1cc(Cl)cc(Cl)c1C=O 231396106 FHWPDPWZNATBKF-UHFFFAOYSA-N 190.029 2.388 0 50 AEAA OCc1ccc(C2CC2)s1 238683034 QEIMPZKRADSUIP-UHFFFAOYSA-N 154.234 2.118 0 50 AEAA Brc1nc2ccccc2[nH]1 158652 PHPYXVIHDRDPDI-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro O=c1[nH]c(=S)sc2ccccc12 284650 OLKPPPPATKQSBL-UHFFFAOYSA-N 195.268 2.319 0 50 AEAA C[C@]1(c2ccccc2)CCOCO1 397445 UWMUVCPSXOGVND-LLVKDONJSA-N 178.231 2.296 0 50 AEAA in-vitro O=C(O)CCCCc1ccccc1 1692494 BYHDDXPKOZIZRV-UHFFFAOYSA-N 178.231 2.484 0 50 AEAA in-man,metabolite CNCc1cccc(-c2cccnc2)c1 3880944 LZJRRTLTBULOHU-UHFFFAOYSA-N 198.269 2.468 0 50 AEAA in-vitro C[C@H]1Oc2ccc(Cl)cc2NC1=O 4099547 MGOCBXKZDZRPMK-RXMQYKEDSA-N 197.621 2.059 0 50 AEAA in-vitro Cc1ccc(CCCCO)cc1 6070848 MUQMCEBEBSCGLB-UHFFFAOYSA-N 164.248 2.310 0 50 AEAA in-vitro CCC(O)(CC)c1cccnc1 15782539 OOUDHACWMKVPHZ-UHFFFAOYSA-N 165.236 2.089 0 50 AEAA N[C@@H]1CCOc2c(Cl)cccc21 16082967 YCWHOLRRUIEVQK-MRVPVSSYSA-N 183.638 2.122 0 50 AEAA in-vitro CCc1c(C(=O)O)[nH]c2ccccc12 19088097 XOALTXJYIZPUCD-UHFFFAOYSA-N 189.214 2.429 0 50 AEAA in-vitro O=C(O)C1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 101371585 RDARSNURXMFGDV-YIKMNZTOSA-N 180.247 2.143 0 50 AEAA OCC12CC(c3ccccc3)(C1)C2 953118714 FPXQMBITZDVAOP-UHFFFAOYSA-N 174.243 2.101 0 50 AEAA CC(C)(C)c1cccc(NN)c1 160551 PTKZJYULUCGVRJ-UHFFFAOYSA-N 164.252 2.270 0 50 AEAA in-vitro CNC(=O)Nc1cc(C)cc(C)c1 397093 XZOQBAKFBNOWNU-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA Oc1cc(Cl)c(O)cc1Cl 403237 AYNPIRVEWMUJDE-UHFFFAOYSA-N 179.002 2.405 0 50 AEAA in-vitro Cc1noc2ccccc12 2509782 GAUKCDPSYQUYQL-UHFFFAOYSA-N 133.150 2.136 0 50 AEAA in-vitro Fc1cnccc1C(F)(F)F 2511158 AXHLDFPTUFGBRL-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro Clc1ccccc1[C@@H]1CNCCO1 2513062 GZOCSISIGGFMGP-JTQLQIEISA-N 197.665 2.001 0 50 AEAA in-vitro O=Nc1c(F)cccc1F 4576633 DFMUTCMGZZSVRR-UHFFFAOYSA-N 143.092 2.363 0 50 AEAA in-vitro Cc1c(O)noc1-c1ccccc1 5378458 CDHWTVYJFKRWFZ-UHFFFAOYSA-N 175.187 2.356 0 50 AEAA NC(=S)Cc1ccccc1Cl 13658026 GNGSSBBHSWKFCD-UHFFFAOYSA-N 185.679 2.169 0 50 AEAA in-vitro O=Cc1ccc(C2CC2)cc1 16947188 CZUQVKFJAJAHGK-UHFFFAOYSA-N 146.189 2.377 0 50 AEAA in-vitro CC1(C)COC(c2cccc(F)c2)=N1 39245363 WRFCJLBPEINJNJ-UHFFFAOYSA-N 193.221 2.381 0 50 AEAA CCCC(=O)c1ncccc1C 43616266 SCPMQBUTISBDNT-UHFFFAOYSA-N 163.220 2.373 0 50 AEAA in-vitro [C-]#[N+]c1ccc(OC)cc1OC 95698182 UWUHRFMQCCSKEO-UHFFFAOYSA-N 163.176 2.255 0 50 AEAA in-vitro C=Cc1cc(C(=O)OCC)cc(C)n1 115413060 ILHHVOOTBZQILL-UHFFFAOYSA-N 191.230 2.210 0 50 AEAA CCc1cc(F)ccc1C(=O)OC 150243134 AMCNKRFLMQTXAC-UHFFFAOYSA-N 182.194 2.175 0 50 AEAA Cc1ccncc1C(=O)OC(C)(C)C 238476356 KOEUYOLNKBSCJM-UHFFFAOYSA-N 193.246 2.345 0 50 AEAA in-vitro Nc1cccc2c1-c1ccccc1C2=O 119341 FFWCEONGEXZNFU-UHFFFAOYSA-N 195.221 2.480 0 50 AEAA Cc1cccc(NC(=O)NC2CC2)c1 371648 NPZCGJTYHDBYQU-UHFFFAOYSA-N 190.246 2.279 0 50 AEAA CCCC(CO)CCC 2539331 LASHFHLFDRTERB-UHFFFAOYSA-N 130.231 2.195 0 50 AEAA in-vitro Cc1cc(Nc2ccccc2)nn1C 3239313 JSTJAQCTGDSTFX-UHFFFAOYSA-N 187.246 2.472 0 50 AEAA N[C@@H](c1ccc(F)cc1)C(F)(F)F 19438357 FRDAKAYQSQLWRW-ZETCQYMHSA-N 193.143 2.388 0 50 AEAA in-vitro O[C@@H]1CCC[C@@H]2CCCC[C@@H]21 34582222 NDZOISQLWLWLEW-LPEHRKFASA-N 154.253 2.338 0 50 AEAA in-vitro Oc1ccc(Cl)nc1C(F)(F)F 238717838 XUHTYBBJIFJXPE-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA O=C1Nc2cccc3c2[C@H]1CCC3 173638 CRJMOQUKRGIGLY-MRVPVSSYSA-N 173.215 2.059 0 50 AEAA in-vitro Cc1ccc(C2(C(=O)O)CC2)cc1 394697 AYUGAOYMYXSOKU-UHFFFAOYSA-N 176.215 2.111 0 50 AEAA in-vitro COC(=O)c1ccccc1OC(C)C 1599342 RDAALIJZJHPRRP-UHFFFAOYSA-N 194.230 2.260 0 50 AEAA Fc1ccc([C@@H]2CCCN2)cc1 2582572 ZDCXMSDSTZZWAX-JTQLQIEISA-N 165.211 2.250 0 50 AEAA in-vitro O=C(O)c1ccnc2ccc(F)cc12 26440649 FNGWSJQERDIOJO-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro Cc1cccc2c1NC(=O)OC2 113829724 KOKHIMGGDGZAME-UHFFFAOYSA-N 163.176 2.057 0 50 AEAA Cc1ccc(Cl)c(F)c1N 213792601 BCIZZXGRBRIECB-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA C1=C[C@@H]2C=C[C@@H]3CC[C@H]1[C@@H]23 253588315 WFYJSBGFDIPAEJ-CHIWXEEVSA-N 132.206 2.385 0 50 AEAA O[C@@H]1CC[C@]23C=CC[C@H]2CC[C@@H]13 257356078 FOLJGQZJOTUTOE-UKKRHICBSA-N 164.248 2.114 0 50 AEAA Cc1coc(C(C)C)c1C(=O)O 1535641650 MAELZIWFXVQDNZ-UHFFFAOYSA-N 168.192 2.410 0 50 AEAA Cc1[nH]c2c(C)cccc2c1CCN 141641 MRCZUYPMFAPJQH-UHFFFAOYSA-N 188.274 2.286 0 50 AEAA in-vitro Fc1cccc(F)c1F 389500 AJKNNUJQFALRIK-UHFFFAOYSA-N 132.084 2.104 0 50 AEAA in-vitro Clc1ccc2c(c1)NCC2 1562197 HSLNYVREDLDESE-UHFFFAOYSA-N 153.612 2.308 0 50 AEAA in-vitro Cc1cccc(C)c1F 2168349 JTAUTNBVFDTYTI-UHFFFAOYSA-N 124.158 2.443 0 50 AEAA in-vitro C1=CC[C@]23COC[C@@]2(C1)CSC3 12402898 CRVXCDTWSYNGMU-AOOOYVTPSA-N 182.288 2.086 0 50 AEAA Nc1cc(Cl)cc2[nH]ccc12 14984603 WQESCKJRCSIUGY-UHFFFAOYSA-N 166.611 2.404 0 50 AEAA in-vitro CCNc1ccc(F)c(F)c1 19918384 WWONUZXEGYMTKR-UHFFFAOYSA-N 157.163 2.397 0 50 AEAA in-vitro CC(C)(CN)Cc1ccccc1 34129774 HINKSSFMJHIJOU-UHFFFAOYSA-N 163.264 2.214 0 50 AEAA in-vitro Oc1nnc(-c2ccc(Cl)cc2)o1 38271535 IBXCIADJXVFGAL-UHFFFAOYSA-N 196.593 2.096 0 50 AEAA in-vitro O=C1CC2(CCCCC2)C1 86336184 NRNKZKFTQBNHBT-UHFFFAOYSA-N 138.210 2.300 0 50 AEAA in-vitro OCc1ccc(-c2cscn2)cc1 114043161 OXVWGXVMHZVOKC-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA O=C(Oc1cccnc1)c1ccccc1 254913 QIVALJLFVRSZHT-UHFFFAOYSA-N 199.209 2.301 0 50 AEAA c1cc2sccc2cn1 334174 MKYRMMMSZSVIGD-UHFFFAOYSA-N 135.191 2.296 0 50 AEAA in-vitro CC(C)(C)NC(=O)Cc1cccs1 477516 RDPDSXYHTFGMDJ-UHFFFAOYSA-N 197.303 2.205 0 50 AEAA COC(Cc1ccc(C)cc1)OC 6070847 BQTOTVBOOGPLPR-UHFFFAOYSA-N 180.247 2.156 0 50 AEAA O=C1CCc2c(Cl)cccc21 16083114 MYCZDIIPHIGLCH-UHFFFAOYSA-N 166.607 2.469 0 50 AEAA in-vitro N[C@H](Cc1ccccn1)c1ccccc1 20429128 FWUQWDCOOWEXRY-CYBMUJFWSA-N 198.269 2.324 0 50 AEAA in-man COC(=O)C=C1CCCCC1 38282124 SSYXINHPLNNOSJ-UHFFFAOYSA-N 154.209 2.050 0 50 AEAA in-vitro FC(F)(F)CC[C@@H]1CCCNC1 134197185 MAVNPJSOTFTJGW-ZETCQYMHSA-N 181.201 2.329 0 50 AEAA CCO[C@H]1CC(=O)CC[C@@H]1CC 725360034 GGQRGPNLFINUPC-WPRPVWTQSA-N 170.252 2.171 0 50 AEAA O=C(c1ccccc1)c1ccc[nH]1 110529 NFGGQMYSOLVBLF-UHFFFAOYSA-N 171.199 2.246 0 50 AEAA in-vitro COc1ccc2[nH]c(C)cc2c1 135257 VSWGLJOQFUMFOQ-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA in-vitro CCOC(=O)CC[C@H]1CCCCC1=O 397424 MTKILJJDTJQCBS-SECBINFHSA-N 198.262 2.089 0 50 AEAA Cc1cc2n(C)c3ccccc3n2n1 432188 YKJCBDJYKHDORN-UHFFFAOYSA-N 185.230 2.134 0 50 AEAA C/C(=C\C(=O)O)c1ccccc1 1747118 PEXWJYDPDXUVSV-BQYQJAHWSA-N 162.188 2.175 0 50 AEAA CCOC(=O)c1ccccc1C(C)=O 3884090 YCJSSCAQCRQQJT-UHFFFAOYSA-N 192.214 2.066 0 50 AEAA in-vitro CC[C@@H](N)c1ccc(F)cc1 4503374 BWZFVQWUKNCKQL-SECBINFHSA-N 153.200 2.236 0 50 AEAA in-vitro C[C@H](SC(=N)N)c1ccccc1 16577010 IOAUDALBUATIFR-ZETCQYMHSA-N 180.276 2.374 0 50 AEAA C[C@@H](CN(C)C)Oc1ccccc1 96026478 RXWUDHRCIIFQQK-JTQLQIEISA-N 179.263 2.016 0 50 AEAA CC(=O)c1ccn(-c2ccccc2)n1 142207079 DTPJEWGRXDIHTI-UHFFFAOYSA-N 186.214 2.075 0 50 AEAA CCOC(=O)c1ccn2cccc2c1 142226472 MQFVLTUAJKRWNF-UHFFFAOYSA-N 189.214 2.116 0 50 AEAA Cc1ccc2c(c1C)[C@@H](N)CC2 166782603 HAFAICWAIPDZGX-JTQLQIEISA-N 161.248 2.249 0 50 AEAA Nc1cccc(C23CC(C2)C3)c1 238584768 ZQPLUPVFDWPXJX-UHFFFAOYSA-N 159.232 2.320 0 50 AEAA C1[C@H]2[C@H]1[C@H]1[C@@H]3[C@H]2[C@H]2C[C@H]2[C@@H]3[C@@H]2C[C@@H]12 253588868 WXIRUUWLUXCNHW-ODSNHZAQSA-N 172.271 2.400 0 50 AEAA NCc1csc2ccccc12 158714 WHTPXNOFEHTZAD-UHFFFAOYSA-N 163.245 2.360 0 50 AEAA in-vitro CC1(O)C2CC3CC(C2)CC1C3 1037087 JKOZWMQUOWYZAB-UHFFFAOYSA-N 166.264 2.194 0 50 AEAA in-vitro Cc1nc(S)sc1C 2384954 KKHBRTFQIYIHEI-UHFFFAOYSA-N 145.252 2.049 0 50 AEAA in-vitro Fc1ccc([C@@H]2CSCCN2)cc1 2585755 UKMRAVXQTUEGJX-JTQLQIEISA-N 197.278 2.203 0 50 AEAA in-vitro O=C1CCc2cc(Cl)ccc2C1 4202744 QQSYTUUAEZUAKL-UHFFFAOYSA-N 180.634 2.398 0 50 AEAA in-vitro Cc1cc(-c2cccs2)n[nH]1 4730701 SVPUABRSNLEURW-UHFFFAOYSA-N 164.233 2.447 0 50 AEAA in-vitro O=Cc1ccc(F)c(OCC2CC2)c1 148007547 MMZUQAQZXHMBMI-UHFFFAOYSA-N 194.205 2.427 0 50 AEAA O[C@H]1C[C@H]2C[C@H]3[C@H]4CC[C@@H](C4)[C@@]13C2 257357750 PROFNVHSYXPIAO-CNOCOONNSA-N 178.275 2.194 0 50 AEAA NC1CC2(C1)CC1(CCC1)C2 307341007 JLOKDKRZGDWOIC-UHFFFAOYSA-N 151.253 2.058 0 50 AEAA Cc1[nH]c2ccc(C(=O)O)cc2c1C 65359 KHJGIMZYCBPOBG-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro Nc1cc(-c2ccccc2F)no1 3715876 DQVWIGYSQYJUKI-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA in-vitro Cc1ccccc1CSCCN 19485523 RXUHXIBQQMQLFC-UHFFFAOYSA-N 181.304 2.187 0 50 AEAA in-vitro FC(F)(F)c1cnc(Cl)nc1 36533693 TYCYTQLXAIDJNF-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro C[C@H](N)c1nc(-c2ccccc2)c[nH]1 95483613 XQFMQMXJXWTGON-QMMMGPOBSA-N 187.246 2.096 0 50 AEAA Cc1csc(C2=CCN(C)CC2)n1 96027771 LLNLSLMJAUMWAS-UHFFFAOYSA-N 194.303 2.170 0 50 AEAA CCOc1ccc(N=S=O)cc1 96032102 SVQJJGXTXYTYFM-UHFFFAOYSA-N 183.232 2.113 0 50 AEAA NC(=S)Cc1ccc(Cl)cc1 144843 QHCDYIRWTPEABF-UHFFFAOYSA-N 185.679 2.169 0 50 AEAA in-vitro Cc1ccc(C)c2[nH]c(C(=O)O)cc12 2582695 DXGLNXJHHJNUHD-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro C[C@H]1C[C@H](C)NC(C)(C)C1 4416548 NGBCPOUXXDBLMT-YUMQZZPRSA-N 141.258 2.173 0 50 AEAA Nc1ccc(-c2ccccc2)cn1 19735126 OAPVIBHQRYFYSE-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA endogenous,in-man CCOc1ccc(C(C)=O)cc1F 19871250 DDSDHBVTRWVNDT-UHFFFAOYSA-N 182.194 2.427 0 50 AEAA C[C@@H]1CC[C@@H]2CCCC[C@@H]2N1 32161705 FJRLSRUBXMUSOC-UTLUCORTSA-N 153.269 2.317 0 50 AEAA Clc1cnc(Cl)s1 34512360 XPJACWOWEJJYRD-UHFFFAOYSA-N 154.021 2.450 0 50 AEAA Oc1ccc(OC(F)(F)F)cc1F 95829841 PFEFZNARVCCVLN-UHFFFAOYSA-N 196.099 2.430 0 50 AEAA CC(C)(C)[Si](C)(C)CCN 169794899 HDGPVDMZVOWTTI-UHFFFAOYSA-N 159.349 2.454 0 50 AEAA CC(C)(C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 225243516 BQHMSUVJSDUCDP-LPEHRKFASA-N 195.306 2.337 0 50 AEAA Nc1cccc(Cl)c1OCCF 236353703 OQZQWBDUZILNOK-UHFFFAOYSA-N 189.617 2.271 0 50 AEAA NCCc1cccc(C(F)(F)F)c1 2389992 BPVYCXMGJPKOTQ-UHFFFAOYSA-N 189.180 2.207 0 50 AEAA in-vitro CCc1ccc(SCCO)cc1 2511123 SGSZPISZDCHBMJ-UHFFFAOYSA-N 182.288 2.333 0 50 AEAA C[C@H](C(=O)O)[C@@H]1CC[C@@H](C)C1 227553823 IHRIEQDKBIYQBC-GJMOJQLCSA-N 156.225 2.143 0 50 AEAA c1cc2cc(NCC3CC3)cnc2[nH]1 238090312 NSYZNBYQQYWAIJ-UHFFFAOYSA-N 187.246 2.385 0 50 AEAA CN(N)[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 261361565 YBQDFPAMEQQHOW-QXEWZRGKSA-N 182.311 2.007 0 50 AEAA C[C@@H]1C[C@H](c2csc(N)n2)CCO1 229890 WYBPUKOFPOGBCT-RNFRBKRXSA-N 198.291 2.008 0 50 AEAA CC(=O)n1ccc2ccccc21 254590 UUCUQJHYUPXDHN-UHFFFAOYSA-N 159.188 2.301 0 50 AEAA O=C1CCCc2sccc21 388535 GJEKNELSXNSYAQ-UHFFFAOYSA-N 152.218 2.267 0 50 AEAA CC(=O)Nc1ccc(Cl)cc1F 389781 GVRKNSAEOVXHOS-UHFFFAOYSA-N 187.601 2.438 0 50 AEAA in-vitro CCC[C@@H](NC(N)=O)c1ccccc1 438208 YZVVKQXHKDSVEB-SNVBAGLBSA-N 192.262 2.196 0 50 AEAA CCN1CCCc2cc(C=O)ccc21 493835 HECOXRHQBXAJPZ-UHFFFAOYSA-N 189.258 2.272 0 50 AEAA C1CCC2(CC1)CCCNC2 2391957 VZUJZECRVUMMJI-UHFFFAOYSA-N 153.269 2.320 0 50 AEAA in-vitro c1cc([C@H]2CCCCCN2)ccn1 3734847 NBCTZCUNZUISCL-LLVKDONJSA-N 176.263 2.286 0 50 AEAA in-vitro CCc1ccc2cc(C(=O)O)[nH]c2c1 3748674 LZMHTROSSYBVAE-UHFFFAOYSA-N 189.214 2.429 0 50 AEAA in-vitro CC1=CC[C@H]([C@@H](C)CO)CC1 4528589 ZTYHGIAOVUPAAH-UWVGGRQHSA-N 154.253 2.361 0 50 AEAA endogenous,in-man c1ccc2c(c1)CCc1c[nH]nc1-2 5286462 IJZPDJZOELSEKV-UHFFFAOYSA-N 170.215 2.175 0 50 AEAA NCc1ccccc1OC1CCCC1 9245900 NYCBHEMCYMXECF-UHFFFAOYSA-N 191.274 2.467 0 50 AEAA in-vitro CNc1cc(F)ccc1C 20053455 NYLRQKXFBZTRMD-UHFFFAOYSA-N 139.173 2.176 0 50 AEAA in-vitro Clc1ccnc2cccnc12 21986601 JECKUINVSSXFNR-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA CC(C)([C@H]1CCCO1)[C@H]1CCCO1 32218905 FZLHAQMQWDDWFI-NXEZZACHSA-N 184.279 2.371 0 50 AEAA in-vitro C[C@@H]1CC2(CCCCC2)C(=O)O1 71773388 SLXVWENSSMKDLW-MRVPVSSYSA-N 168.236 2.272 0 50 AEAA Clc1nsc2ncccc12 79065151 HVROIJLELVYGNC-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CN1C(=O)[C@@]2(C)C=C[C@H]1c1ccccc12 104927597 UJLYUVKEQNRKTP-AAEUAGOBSA-N 199.253 2.027 0 50 AEAA Oc1nc(C(F)(F)F)ccc1Cl 238681563 OLIPVZGYZLRBMN-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA Cc1cc(N2CCCC2=O)ccc1F 1267971645 JPNRHAXQZGSBQR-UHFFFAOYSA-N 193.221 2.261 0 50 AEAA Cc1ccc(N2CCCC2=O)c(C)c1 342733 GAIGPTSBJWAIBO-UHFFFAOYSA-N 189.258 2.430 0 50 AEAA C[C@@H](N)[C@H](C)c1ccccc1 1670065 BKRHEVJTTWAYFJ-DTWKUNHWSA-N 149.237 2.137 0 50 AEAA in-vitro CC(C)CCNC(=O)c1ccco1 3958639 SXMDNBVBCUXKHP-UHFFFAOYSA-N 181.235 2.056 0 50 AEAA Clc1cc(Cl)c2[nH]cnc2n1 4772442 IKJFWUNKUZVHGU-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro CCCCOC(=O)c1ccncc1 4897208 UMQFMEMKBWWILL-UHFFFAOYSA-N 179.219 2.039 0 50 AEAA Cc1cccc([C@H](C)O)c1 5226843 SPNHUMWMKXWVIU-QMMMGPOBSA-N 136.194 2.048 0 50 AEAA in-vitro Cc1cc(=O)c2cccc(C)c2[nH]1 9439022 QUHJYDMHDWSZIP-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA biogenic,in-vitro c1cncc(-c2nc3ncccc3[nH]2)c1 15781941 NBPQDODRGWLFQS-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA CCNc1cccc(F)c1 19772292 SBNPVCZGSKLRSJ-UHFFFAOYSA-N 139.173 2.258 0 50 AEAA in-vitro COC(=O)N1C[C@@]2(C)CCCC[C@]12C 45069586 UKIJZVGBXDNOAT-MNOVXSKESA-N 197.278 2.407 0 50 AEAA CC1(C)CC(=O)[C@@]2(C)C=C[C@@H]12 45070311 PSLOWJFLIWZVKE-XVKPBYJWSA-N 150.221 2.178 0 50 AEAA Cc1cc(Br)c(F)cn1 71864103 MENOXSCJWFSFHL-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA CC[C@@](C)(C(=O)O)C(F)(F)F 79387470 OGQSDUJEHJTRDA-YFKPBYRVSA-N 170.130 2.050 0 50 AEAA CC1(C)[C@H]2CC[C@H](CN)[C@H]1C2 100076931 SYJBFPCQIJQYNV-HRDYMLBCSA-N 153.269 2.017 0 50 AEAA O=C1C=C(O)[C@H]2[C@@H]1[C@H]1CC[C@H]2C12CC2 104298152 OILDTODYHJQHNG-FEMGGFCSSA-N 190.242 2.063 0 50 AEAA C[C@H](O)c1c(Cl)ccnc1Cl 145943819 DNLWSCOBNDPEOM-BYPYZUCNSA-N 192.045 2.442 0 50 AEAA FCc1ccc(Br)cn1 221747366 MDPUZNNCAZLLIA-UHFFFAOYSA-N 190.015 2.314 0 50 AEAA in-vitro COC(=O)c1c(C)cc(F)cc1F 263623860 LJUVVRGAWFGIRE-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA CC[C@@H](C)[C@@](C)(O)CC 1632725 FJXOYCIYKQJAAF-SFYZADRCSA-N 130.231 2.194 0 50 AEAA in-vitro Cc1cccc(C=O)c1C 4979257 UIFVCPMLQXKEEU-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA in-vitro Brc1cccc2[nH]ncc12 14007939 KJIODOACRIRBPB-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vivo C[C@H]1C[C@@H](N)c2ccccc21 19972467 AAYKJFZVFFINFK-OIBJUYFYSA-N 147.221 2.194 0 50 AEAA in-vitro Cc1cccc(CO)c1Cl 34311196 CTGHPNGFROEADL-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro Cn1ccc2c(Cl)ccnc21 39258698 GYGRXUOVLHHEMC-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA in-vitro Nc1noc2ccc(Cl)cc12 67175723 TVQGEMZMXVGMCR-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro CCCC(=O)[C@@H](NC)c1ccccc1 95705029 ILGRTMNCRBDXBI-LBPRGKRZSA-N 191.274 2.316 0 50 AEAA in-vitro COC(=O)c1ccc(C)c2[nH]ccc12 96321330 CKJRNSNZWAQOKP-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro Cc1cc(F)cc([C@@]2(F)CCNC2)c1 158194704 OHDGKMKIFDPZND-LLVKDONJSA-N 197.228 2.292 0 50 AEAA C[C@H]1CC[C@@H](CC(=O)O)CC1 238482159 OQZGYMRYZAKXAF-ZKCHVHJHSA-N 156.225 2.287 0 50 AEAA CC[C@@H]1CCC(=O)C[C@@H]1SC 725361978 OUXLCBZOPJANST-APPZFPTMSA-N 172.293 2.497 0 50 AEAA CC(=O)Nc1ccc(F)cc1Cl 91034 ZULZFLOGABTQFR-UHFFFAOYSA-N 187.601 2.438 0 50 AEAA biogenic,in-vitro COC[C@H](C)NCc1cccc(C)c1 263122 GKPUKIMRCPIANO-NSHDSACASA-N 193.290 2.120 0 50 AEAA in-vitro Clc1cncc(Cl)c1 404352 WPGHPGAUFIJVJF-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA in-vitro O=C(O)c1coc(-c2ccccc2)n1 1017271 KQRWYYSDIFOTTP-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro CSc1cccc(Cl)n1 1389471 KVYNCXZSIHYSDF-UHFFFAOYSA-N 159.641 2.457 0 50 AEAA in-vitro CCOP(=O)(NC(C)C)OCC 1674757 VPWFCVRSJNVACC-UHFFFAOYSA-N 195.199 2.166 0 50 AEAA CCNC(=S)Nc1cccc(C)c1 5421416 YDUGLSQPIVEIMP-UHFFFAOYSA-N 194.303 2.301 0 50 AEAA COc1ccc(Cl)c2[nH]cnc12 14000424 XEIWNKUEOLKSIO-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA O=Cc1cc(F)cc2cc[nH]c12 21985176 ACKRNKKYYJVPEP-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA CN[C@@H]1CCCO[C@H]1c1ccccc1 71773726 XDTINDYHYPOJLF-NEPJUHHUSA-N 191.274 2.126 0 50 AEAA CCC[C@H](C)N1CC[C@H](F)C1 336262854 GFVZSAJRMMZTHP-IUCAKERBSA-N 159.248 2.219 0 50 AEAA CCS[C@@H]1CC(=O)CC[C@@H]1C 725359323 CVTVSCIBNQWNKM-IONNQARKSA-N 172.293 2.497 0 50 AEAA CCC[C@@H](N)[C@@]1(O)CCC(C)(C)C1 958528292 PZSDZSUBKWTTMK-MWLCHTKSSA-N 185.311 2.055 0 50 AEAA CC(C)c1ccc(CCN)cc1 1628279 ZBLQKSNIFYXZTI-UHFFFAOYSA-N 163.264 2.311 0 50 AEAA in-vitro O=C(O)c1cc2c(F)cc(F)cc2[nH]1 2386972 OCHGGXDZJGAUEU-UHFFFAOYSA-N 197.140 2.144 0 50 AEAA in-vitro CC(C)CCOC(=O)C(C)C 2515951 VFTGLSWXJMRZNB-UHFFFAOYSA-N 158.241 2.232 0 50 AEAA endogenous,in-man CNCc1ccccc1C(F)(F)F 2584060 GKOKBYDWCYRBGB-UHFFFAOYSA-N 189.180 2.425 0 50 AEAA in-vitro Brc1cnn2ccccc12 3852550 NMPZEHJXHWTZNI-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro OCc1ccc(-c2nccs2)cc1 12370250 QOLUYHARONOGNO-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA in-vitro O=C(O)/C=C\Sc1ccccc1 13890494 QCLSYKCZWZYPIX-SREVYHEPSA-N 180.228 2.377 0 50 AEAA in-vitro O=Cc1[nH]nc2ccc(Cl)cc12 14984744 XQELXOTYHCBYAI-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro COC(=O)/C=C\c1ccc(F)cc1 33328645 HSNCAEKOZRUMTB-DAXSKMNVSA-N 180.178 2.012 0 50 AEAA Cn1cc2ccc(Cl)cc2n1 40448557 VMLMCURMWQPXSP-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA Cc1c[nH]c2c(N)cccc12 59608059 XAFNYUFKUVBRPL-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA in-vitro CCCC[C@H](N)C(F)(F)F 67794479 XRRYXZXWFBPGEJ-YFKPBYRVSA-N 155.163 2.066 0 50 AEAA CN(C)c1snc2ccccc12 71773161 RGYOXZVWAFFIPH-UHFFFAOYSA-N 178.260 2.362 0 50 AEAA Cc1cc2cccc(C=O)c2[nH]1 71773511 KMTJSJFOHDJFCF-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA Cc1cn2cccc(Cl)c2n1 89201732 DLIKCSGMQBOHGQ-UHFFFAOYSA-N 166.611 2.296 0 50 AEAA in-vitro OCC12CCCC(CC1)CC2 197082710 VTXSMKXAJAQBLB-UHFFFAOYSA-N 154.253 2.339 0 50 AEAA CCCOc1cc(F)c(O)cc1F 261493463 BQNRESLBEBAZCV-UHFFFAOYSA-N 188.173 2.459 0 50 AEAA O=Cc1ccccc1Br 157164 NDOPHXWIAZIXPR-UHFFFAOYSA-N 185.020 2.262 0 50 AEAA in-vitro CC(C)C(=O)NC1CCCCCC1 255671 JVFNTMSHUJHGHX-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA COc1cccc(SC)c1 1720840 IWVQVOXDIOKVBE-UHFFFAOYSA-N 154.234 2.417 0 50 AEAA in-vitro O=C1N[C@@H](Cc2ccccc2)CS1 12648990 HOTCRDXCVRFUOW-VIFPVBQESA-N 193.271 2.054 0 50 AEAA in-vitro O=Cc1coc(-c2ccccc2)n1 19090360 SMJNJCYAIKTNKK-UHFFFAOYSA-N 173.171 2.154 0 50 AEAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C=C[C@@H]1C2 34750842 ZATXHTCUZAWODK-DTWKUNHWSA-N 195.262 2.182 0 50 AEAA CO[C@H]1CCC[C@@]2(C)C[C@@H]12 43761696 QZXZUAYLHDQEQQ-CIUDSAMLSA-N 140.226 2.212 0 50 AEAA Cc1ccc(Cl)c(C=O)c1N 130194938 FVIRZNKONQKJFI-UHFFFAOYSA-N 169.611 2.043 0 50 AEAA COC(=O)C[C@H]1CCC[C@@H](C)C1 196327184 NAKOHSPXIXFYIF-BDAKNGLRSA-N 170.252 2.376 0 50 AEAA CC(C)NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 250768770 SDWALQVHXKPAEY-GARJFASQSA-N 195.306 2.337 0 50 AEAA O[C@H]1C[C@@H](c2ccc(F)cc2)C1 536954532 QFJZHTFUDWUVBC-WAAGHKOSSA-N 166.195 2.064 0 50 AEAA CC(=O)N1CC(C)(C)[C@H]1c1ccco1 632616027 SILCUIVPGBJTHZ-SNVBAGLBSA-N 193.246 2.209 0 50 AEAA COc1ccc([C@@H]2CCCN2)cc1 2382423 HCBLZPKEGFYHDN-NSHDSACASA-N 177.247 2.120 0 50 AEAA in-vitro Cc1occc1-c1n[nH]c(=S)n1C 6000710 LMFWZVZTQLDDBT-UHFFFAOYSA-N 195.247 2.046 0 50 AEAA in-vitro Clc1cccc(-c2nc[nH]n2)c1 62718969 RCYNSIUZTQULBK-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA Nc1cccc(C(F)F)c1F 141831932 QTXRFVFAIHPWAI-UHFFFAOYSA-N 161.126 2.346 0 50 AEAA COc1cc(C(F)(F)F)cnc1F 238337404 CNDMTDBSHQFILF-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA Oc1ncc(F)c2ccccc12 253534044 XUTQWYYUPAMYGV-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA Nc1ncccc1[C@H](F)C(F)(F)F 1857783062 MBUXJGQDSDFKBM-YFKPBYRVSA-N 194.131 2.237 0 50 AEAA Cc1cc(=O)oc2c(C)c(O)ccc12 33985 MVMMGVPSTRNMSV-UHFFFAOYSA-N 190.198 2.115 0 50 AEAA biogenic,in-vitro CC(=O)Nc1cc(F)ccc1C 2168842 OSXGBILCTZUOGO-UHFFFAOYSA-N 167.183 2.093 0 50 AEAA in-vitro CCOc1ccc2[nH]cc(C=O)c2c1 8325047 MSEZSIQZGXBEDM-UHFFFAOYSA-N 189.214 2.379 0 50 AEAA in-vitro Clc1ccc([C@H]2COCCN2)cc1 11803335 NGXIQCGISJJWHS-SNVBAGLBSA-N 197.665 2.001 0 50 AEAA in-vitro CC(C)Cc1nc2ccc(N)cc2[nH]1 32500365 RJLQCCDURNZGNW-UHFFFAOYSA-N 189.262 2.344 0 50 AEAA Cc1cc(CO)c2ccccc2n1 37405164 MNDWQNXETQDJMZ-UHFFFAOYSA-N 173.215 2.036 0 50 AEAA in-vitro COc1cc(NCC(C)C)ccn1 133161432 AZNPRRURFJVMGZ-UHFFFAOYSA-N 180.251 2.158 0 50 AEAA Nc1cc(Cl)c(N)c(Cl)c1 388516 HQCHAOKWWKLXQH-UHFFFAOYSA-N 177.034 2.158 0 50 AEAA in-vitro CC(=O)O[C@@H]1CCCC[C@@H]1C 410217 AKIIJALHGMKJEJ-IONNQARKSA-N 156.225 2.128 0 50 AEAA in-vitro Clc1ccccc1[C@@H]1COCCN1 2513110 PNOWMAVKTXSVRY-JTQLQIEISA-N 197.665 2.001 0 50 AEAA in-vitro Cc1cc(C)c2[nH]ncc2c1 6749981 VHRWRRDBAJITLR-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA in-vitro NCc1cc2sccc2s1 15021041 HBYZEDBJHJWQLB-UHFFFAOYSA-N 169.274 2.422 0 50 AEAA C[C@@H]1CN(C(C)(C)C)[C@H](C)CC1=O 22205474 XUNSWMLOUXQOJP-RKDXNWHRSA-N 183.295 2.084 0 50 AEAA COC(=O)c1cc(C)ccc1Cl 28278732 DLULLCMISBPNTK-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CC[C@H]1OC(=O)c2ccccc21 28957290 VMTZKGPXYYJUAR-SECBINFHSA-N 162.188 2.308 0 50 AEAA F[C@H]1CC[C@@H](NC2CCCC2)C1 307717335 JKHLJTCBVPHXCB-WCBMZHEXSA-N 171.259 2.409 0 50 AEAA C/C=C/c1ccccn1 1457684 SMTDFMMXJHYDDE-GORDUTHDSA-N 119.167 2.115 0 50 AEAA C[C@H](CO)C1CCCCC1 2046381 IRIVQXLOJHCXIE-MRVPVSSYSA-N 142.242 2.195 0 50 AEAA Cc1ccc(Cl)c(C(=O)O)c1F 2574981 HLQCBMOWEQKVBL-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro CN[C@@H]1CCCc2ccccc21 4204787 JQEUPNKUYMHYPW-LLVKDONJSA-N 161.248 2.283 0 50 AEAA in-vivo Cc1ccc(OCCC(=O)O)cc1C 11864237 YDFLEOPCOYQELR-UHFFFAOYSA-N 194.230 2.157 0 50 AEAA in-vitro CCC[C@@H](CC(=O)O)C1CC1 378963185 ZTBNDZRVKKUHBT-QMMMGPOBSA-N 156.225 2.287 0 50 AEAA CCOc1cccc(C=O)c1S 669372247 KJYFVPJRLPUOQP-UHFFFAOYSA-N 182.244 2.187 0 50 AEAA Cc1ccnn1-c1ccccc1 158822 GIPOQOUSJKAZMC-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA CC(C)C[P@](=O)(O)c1ccccc1 295513 XYWGGWDBLLPBPT-UHFFFAOYSA-N 198.202 2.238 0 50 AEAA Cc1ccc2[nH]cc(C=O)c2c1 1304646 ZTNQWTPWKNDRNF-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA in-vitro CCNc1ccccc1C 1648309 MWOUGPLLVVEUMM-UHFFFAOYSA-N 135.210 2.427 0 50 AEAA Cc1n[nH]c(=S)n1-c1ccccc1 2506908 VITIJXJNRKRDKF-UHFFFAOYSA-N 191.259 2.238 0 50 AEAA Cc1cc(=O)c2ccc(C)c(C)c2[nH]1 8714056 UXTKZNADIFVKBK-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA in-vitro Nc1cc(CCc2ccccc2)no1 34939706 NZGZLQLPYDXMJG-UHFFFAOYSA-N 188.230 2.042 0 50 AEAA in-vitro CCC[C@@H](NC)C(=O)c1ccccc1 71746284 WLIWIUNEJRETFX-LLVKDONJSA-N 191.274 2.257 0 50 AEAA in-vitro O=C(O)c1ccc(F)c2occc12 115903467 KELIAGSOLXPTAY-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA COc1cc(C)cc(C(=O)O)c1C 199770857 SUSSFYUYIFADRR-UHFFFAOYSA-N 180.203 2.010 0 50 AEAA in-vitro CC[C@@H]1C[C@H](C(F)(F)F)CCN1 233932514 RZTQDRARPWNSCN-RNFRBKRXSA-N 181.201 2.327 0 50 AEAA Cc1c(C(=O)O)cnn1[C@H](C)C(C)C 306677523 ZANKQPFRINQWLM-SSDOTTSWSA-N 196.250 2.107 0 50 AEAA CCCCCC[C@H](C)O 2013560 SJWFXCIHNDVPSH-QMMMGPOBSA-N 130.231 2.338 0 50 AEAA endogenous,in-man CC[C@H](NC)c1ccccc1 6002122 YELGXBUYFOSFJM-JTQLQIEISA-N 149.237 2.357 0 50 AEAA in-vitro CC(C)c1cc([C@H]2CCCN2)no1 12397630 AKSJGCJJRTZWNS-MRVPVSSYSA-N 180.251 2.223 0 50 AEAA in-vitro CCc1nccn1-c1ccccc1N 15019562 DZKHUVAAUVIUAH-UHFFFAOYSA-N 187.246 2.017 0 50 AEAA Cc1ccc2[nH]c(=O)cc(C)c2c1 17876974 LAQRPDPJOOMNHB-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA CCN(C)[C@@H](C)C(=O)c1ccccc1 37333802 LOQPFJRCXJZNQV-JTQLQIEISA-N 191.274 2.210 0 50 AEAA in-vitro COc1cc(C(F)(F)F)ccc1O 38392159 WULGVCJGJHHILR-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro CCCCn1nccc1Cl 137312560 VGDQQQADEORVCB-UHFFFAOYSA-N 158.632 2.337 0 50 AEAA Cc1cnccc1[C@H](O)c1ccccc1 160024461 YTDWWBUZQCLRNJ-CYBMUJFWSA-N 199.253 2.472 0 50 AEAA CCCOB(OCCC)OCCC 169747128 LTEHWCSSIHAVOQ-UHFFFAOYSA-N 188.076 2.251 0 50 AEAA in-vitro Cc1ccccc1[C@H](C)C(=O)O 394067 MQHULLOCAJMXJU-QMMMGPOBSA-N 164.204 2.183 0 50 AEAA Clc1nc2ccccc2o1 404788 BBVQDWDBTWSGHQ-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro CC[C@@H](NC)c1ccc(OC)cc1 2566476 UNXOGHQXFQRMTM-LLVKDONJSA-N 179.263 2.366 0 50 AEAA in-vitro NCCC1CCCCCC1 4691786 TVNJOEXFIFMSSH-UHFFFAOYSA-N 141.258 2.306 0 50 AEAA in-vitro COc1ccc(-c2cc[nH]n2)cc1 9238256 QUSABYOAMXPMQH-UHFFFAOYSA-N 174.203 2.085 0 50 AEAA in-vitro N[C@H]1C[C@H]1c1cccc(Cl)c1 21989378 BXWIHRPPNLMSME-IUCAKERBSA-N 167.639 2.155 0 50 AEAA in-vitro COc1ccc2c(c1)C(=O)C[C@@H](C)O2 35741177 QBYBZYUKOJDBQG-SSDOTTSWSA-N 192.214 2.049 0 50 AEAA Nc1cc(Br)cs1 105390079 DILITPHHDSYMPV-UHFFFAOYSA-N 178.054 2.093 0 50 AEAA C1C[C@H]2C[C@H]1[C@H]1[C@H]2[C@H]2C[C@H]1N=N2 257356365 HQSFSKLPFQTRTG-HQBQHRAMSA-N 162.236 2.255 0 50 AEAA C=CC(=O)NC1(C)CCC(C)CC1 306230655 KREOGFDRALRZNE-UHFFFAOYSA-N 181.279 2.257 0 50 AEAA Oc1cc(C2CC2)ccc1F 1250032919 NKQPFJRHQDUZJA-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA CCOC(=O)c1cccc(OCC)c1 403461 BQXRZUDSLFBQDX-UHFFFAOYSA-N 194.230 2.262 0 50 AEAA CC[C@H](O)c1ccccc1OC 404145 VZYLWUFNOMSQSJ-VIFPVBQESA-N 166.220 2.139 0 50 AEAA CCNC(=O)c1ccc(C)cc1C 514676 HAQYKUSCMCCAAG-UHFFFAOYSA-N 177.247 2.053 0 50 AEAA CCCC1CCC(N)CC1 20083479 OZUBMBIDHPBIDL-UHFFFAOYSA-N 141.258 2.304 0 50 AEAA in-vitro Cc1cncc(C)c1Br 30677806 HYZVAVYBDNKXDG-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro C[C@H](N)Cc1ccc2ccoc2c1 33961824 FQDAMYLMQQKPRX-QMMMGPOBSA-N 175.231 2.323 0 50 AEAA in-vitro CC1(C)CC(=O)[C@]2(C)C=C[C@@H]12 45070314 PSLOWJFLIWZVKE-OIBJUYFYSA-N 150.221 2.178 0 50 AEAA N[C@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2 159015929 NQPAQCDZDYIRQE-LYFYHCNISA-N 179.185 2.066 0 50 AEAA O=Cc1ccnc(F)c1C(F)(F)F 238599420 ALIZYXGXHHCOOE-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA CC1(C)CCC(=O)C[C@@H]1N1CCCC1 725362753 VZQFWRBRSGAVSX-NSHDSACASA-N 195.306 2.230 0 50 AEAA CSc1ccc(C=O)s1 165390 RKXYTFTZODXDEF-UHFFFAOYSA-N 158.247 2.283 0 50 AEAA in-vitro CCOC(=O)c1ccc(C)c(C)c1 394581 GTXUIKILNLXONM-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro Cc1cccc(Br)n1 396090 SOHDPICLICFSOP-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro CCCC(=O)Nc1ccc(OC)cc1 491993 JOJWXZRJWDMSQA-UHFFFAOYSA-N 193.246 2.434 0 50 AEAA C=C/C(C)=C/C 2037737 BOGRNZQRTNVZCZ-AATRIKPKSA-N 82.146 2.139 0 50 AEAA in-vitro Nc1cccc(F)c1Cl 2513560 FJKIADFDXOCBRV-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA in-vitro C[C@@H]1CCC[C@@H](C)C1CO 4578658 PYXCSABYHVRYEK-HTQZYQBOSA-N 142.242 2.051 0 50 AEAA CC(C)n1nnc2ccccc21 5302015 BXIPDJNZPQCQNG-UHFFFAOYSA-N 161.208 2.012 0 50 AEAA Cc1cccc(CNC2CC2)c1 22562114 LJBFNXZKZYKGFY-UHFFFAOYSA-N 161.248 2.247 0 50 AEAA CC(C)(C)c1ccc2oc(=O)[nH]c2c1 41568809 CSKXTTYRNZFYNH-UHFFFAOYSA-N 191.230 2.419 0 50 AEAA in-vitro CCC[C@@H](CC)CC(=O)OC 116750998 XWOBLXFYSMSMRW-MRVPVSSYSA-N 158.241 2.376 0 50 AEAA CC(C)N(C)[C@H]1CC(=O)CC[C@@H]1C 725361698 OYABZYVIWYHLNR-ONGXEEELSA-N 183.295 2.084 0 50 AEAA CCCc1ccc(O)c(C(C)=O)c1O 157848 NMAPMZGVYBPUKX-UHFFFAOYSA-N 194.230 2.253 0 50 AEAA CCNC(=O)c1cc(C)ccc1C 514761 AZEZRSXUOSUWJD-UHFFFAOYSA-N 177.247 2.053 0 50 AEAA CNc1c(C)cccc1C 1675775 NLGKRVNANIZGNI-UHFFFAOYSA-N 135.210 2.345 0 50 AEAA in-vitro C[C@@](O)(c1ccc(F)cc1)C1CC1 2036577 KTXSJDVWEXYQPK-NSHDSACASA-N 180.222 2.443 0 50 AEAA CC(C)(C)OC(=O)n1cccc1C=O 2506155 NSHLHMBABZKJHP-UHFFFAOYSA-N 195.218 2.084 0 50 AEAA biogenic,in-vitro CN(C)c1ccc(NC(=N)S)cc1 8683006 IETJMRDFWVXWMR-UHFFFAOYSA-N 195.291 2.029 0 50 AEAA in-vitro Oc1ccc(C2CC2)cc1 16947211 IGIWPHRUBXKMAR-UHFFFAOYSA-N 134.178 2.270 0 50 AEAA in-vitro CNCc1cc(C)sc1C 22861888 QSMFVRYERLESQX-UHFFFAOYSA-N 155.266 2.084 0 50 AEAA CCN(C(C)=O)C1CCCCC1 32228428 QOFZICTWQWJEKJ-UHFFFAOYSA-N 169.268 2.188 0 50 AEAA FC(F)c1ccccn1 32298582 KUHSAAHTEMAJTF-UHFFFAOYSA-N 129.109 2.019 0 50 AEAA in-vitro CC[C@@H](N)c1cccc(C)c1 37466904 SZJIHSSKEPYVBG-SNVBAGLBSA-N 149.237 2.405 0 50 AEAA COc1c(Cl)ccnc1C 39038289 RYGXNMUVOHCPBF-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA in-vitro Clc1cc2c(c(Cl)n1)COC2 114814500 XNBVMZPZDIOCIF-UHFFFAOYSA-N 190.029 2.419 0 50 AEAA Cc1noc(-c2ccccc2F)n1 146169591 LDGFIGWXLOGLER-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA Cc1ccc2c(c1C)[C@H](O)CC2 169191710 NFIMNBLZAPETED-SNVBAGLBSA-N 162.232 2.283 0 50 AEAA C[C@@H]1C[C@@H](CC(F)(F)F)[C@@H](C)N1 238857076 YAOVUTLHVSFKBC-QYNIQEEDSA-N 181.201 2.325 0 50 AEAA COc1cccc([C@H]2C[C@@H]2C(=N)O)c1 334326865 LQQHMBSJZKVYFA-ZJUUUORDSA-N 191.230 2.334 0 50 AEAA Clc1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1 1853585599 IOHAMVOYZGHDOF-UOJUARBOSA-N 194.665 2.275 0 50 AEAA O=C1CC23CCCCC2(C1)CC(=O)C3 87245 QXKAECXNXLBQFV-UHFFFAOYSA-N 192.258 2.259 0 50 AEAA CN(C)C(=O)c1ccc(Cl)cc1 500219 FARSXMMESQDZMY-UHFFFAOYSA-N 183.638 2.042 0 50 AEAA in-vitro Cc1cc2nccnc2cc1C 1691307 JOAAHJHQXOCSAW-UHFFFAOYSA-N 158.204 2.247 0 50 AEAA COC(=O)c1cccc(C)c1C 2018953 RQTXEJYGOHZSIW-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA CCOC(CC(C)C)OCC 2038359 DDGBOLJFAMEBOE-UHFFFAOYSA-N 160.257 2.432 0 50 AEAA Nc1c(F)cc(F)cc1Cl 2512350 DUPRZIYJXCCXQZ-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro Cc1cc2cc(O)ccc2[nH]1 2571370 MDWJZBVEVLTXDE-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA in-vitro NCc1csc2c1CCCC2 4789015 BDGQTXKDNSURFT-UHFFFAOYSA-N 167.277 2.086 0 50 AEAA in-vitro O=C1CCc2c1ccc(F)c2F 19615431 FHKJIIXGCLYMCN-UHFFFAOYSA-N 168.142 2.094 0 50 AEAA in-vitro CNc1ccc2ccccc2n1 20559102 POVSMFKXVSNGSU-UHFFFAOYSA-N 158.204 2.277 0 50 AEAA in-vitro CC(C)(C)c1nccc(Cl)n1 36882191 WJXFFDWYYFLYFK-UHFFFAOYSA-N 170.643 2.428 0 50 AEAA in-vitro Brc1cc2cccnc2[nH]1 40434498 HKRBNTYNEXFATM-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro OCC1(c2ccccc2Cl)CC1 84343876 WGJIRBQNWKFGDW-UHFFFAOYSA-N 182.650 2.364 0 50 AEAA in-vitro CC(=O)CC(=O)c1ccc(C)c(C)c1 100070224 CKRKSPWUZRACIQ-UHFFFAOYSA-N 190.242 2.465 0 50 AEAA Cc1ccc(Cl)c(CO)c1 113564640 CIMYHRXJWUYOIT-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro CC(C)(C)CC1CC(N)C1 223683176 PXJCCRFULNSMLV-UHFFFAOYSA-N 141.258 2.160 0 50 AEAA Cc1nc(F)ccc1Cl 238539365 RPIHPRJTXORCRM-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA Clc1nc(C2CC2)nc2[nH]ccc12 238561880 XNYAHSBCIYSJIK-UHFFFAOYSA-N 193.637 2.489 0 50 AEAA in-vitro O=C(O)CSc1ccc(F)cc1 156142 HQEROVXUKINLPI-UHFFFAOYSA-N 186.207 2.002 0 50 AEAA in-vitro CCOC(=O)CCOc1ccccc1 394104 TXKJOPXGYSFUNC-UHFFFAOYSA-N 194.230 2.019 0 50 AEAA COc1cc(C)cc(C)c1 967263 JCHJBEZBHANKGA-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA in-vitro CCCCCC(C)=O 1531087 CATSNJVOTSVZJV-UHFFFAOYSA-N 114.188 2.156 0 50 AEAA endogenous,in-man CC[C@H](N)c1cccs1 1577503 MKSQLXYFWYXTSM-LURJTMIESA-N 141.239 2.158 0 50 AEAA in-vitro CCCCNCCCC 1666746 JQVDAXLFBXTEQA-UHFFFAOYSA-N 129.247 2.176 0 50 AEAA in-vitro CC(=O)Nc1cnc(Cl)cc1C 1684047 AFGQEXHBGXOEAA-UHFFFAOYSA-N 184.626 2.002 0 50 AEAA Cc1ccc(SCCN)cc1 1714516 UICHAGDPKJUFAE-UHFFFAOYSA-N 167.277 2.046 0 50 AEAA in-vitro CC(=O)Nc1cc(C(C)=O)ccc1C 2165377 RDJDCGIJXKDWIR-UHFFFAOYSA-N 191.230 2.156 0 50 AEAA CCC[S@@](=O)c1ccccc1 4797169 QVRZWGALJMYTDQ-NSHDSACASA-N 168.261 2.204 0 50 AEAA Cc1ccccc1S 21303045 LXUNZSDDXMPKLP-UHFFFAOYSA-N 124.208 2.284 0 50 AEAA endogenous,in-man CC(C)(C)c1nc2cc(N)ccc2[nH]1 2650260 SLZVZHKZDFTTJL-UHFFFAOYSA-N 189.262 2.443 0 50 AEAA in-vitro CNCc1cc(-c2ccccc2)on1 4344053 UOTLCNYQFPJOPY-UHFFFAOYSA-N 188.230 2.061 0 50 AEAA in-vitro Cc1cc(Br)ccn1 12359508 JFBMFWHEXBLFCR-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro Brc1ccn2ccnc2c1 26894673 OASOJRLJBDCVNU-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro Cc1[nH]c2ncccc2c1C 39242794 MXNHEZZBSKBOHW-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA in-vitro OC1CC(Cc2ccccc2)C1 95802955 BWMAGQUALUZHSB-UHFFFAOYSA-N 162.232 2.000 0 50 AEAA in-vitro CCCC(=O)CC(=O)[C@H](C)CC 149695645 HQJFOCIUCCCWDS-MRVPVSSYSA-N 170.252 2.361 0 50 AEAA Cc1cc(F)cc([C@]2(F)CCNC2)c1 158194568 OHDGKMKIFDPZND-NSHDSACASA-N 197.228 2.292 0 50 AEAA Fc1cnc(F)c(F)c1C(F)F 238579758 KULUSXBJVFQCDY-UHFFFAOYSA-N 183.079 2.437 0 50 AEAA NCc1ccc2c(c1F)CCCC2 258076670 VDEKWPDBXXPMDI-UHFFFAOYSA-N 179.238 2.163 0 50 AEAA Cc1c(Cl)cccc1CN 2515943 LESUPVCBJDWKJH-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro COc1ccc(Cl)cc1[C@H](C)O 36156516 SZSSGZBQJZZVER-LURJTMIESA-N 186.638 2.402 0 50 AEAA in-vitro C1=C[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 59245622 HECLRDQVFMWTQS-XFWSIPNHSA-N 132.206 2.385 0 50 AEAA OCc1ccc(C23CC(C2)C3)cc1 238704632 PUDLKQMQGJHXDA-UHFFFAOYSA-N 174.243 2.230 0 50 AEAA O=Cc1c[nH]c2cc(F)c(F)c(F)c12 584883715 NSDYSRJAWFWHCF-UHFFFAOYSA-N 199.131 2.398 0 50 AEAA COc1cc(C)c(O)c(C)c1C 1673653 SJIRRMZHJWPOCJ-UHFFFAOYSA-N 166.220 2.326 0 50 AEAA OCc1ccc(N2CCCCC2)cc1 2563836 VHEGGCAHSYQMSB-UHFFFAOYSA-N 191.274 2.169 0 50 AEAA in-vitro CCCC[C@H](CC)C(=O)NCC 5713496 XLCGTKDLMYYKMD-VIFPVBQESA-N 171.284 2.339 0 50 AEAA CCCCC(=O)Nc1cccc(N)c1 5859633 AVQZTBGYODQUFL-UHFFFAOYSA-N 192.262 2.398 0 50 AEAA CC(C)C[C@](C)(O)c1ccccn1 8701072 UGFJQWGSTJSXAG-NSHDSACASA-N 179.263 2.335 0 50 AEAA C[C@H](N)c1cn(C)c2ccccc12 11920655 JIKMCZHPLQRBBE-QMMMGPOBSA-N 174.247 2.198 0 50 AEAA CC[C@H](NC)C(=O)c1ccc(F)cc1 71507041 NEZHKHMZNSFKGS-JTQLQIEISA-N 195.237 2.006 0 50 AEAA in-vitro O[C@@H](CCc1ccccc1)C(F)F 87687028 MXIFGPYCPAUIIP-VIFPVBQESA-N 186.201 2.245 0 50 AEAA Cc1ccc([S@@](C)(=N)=O)cc1 100492849 XOMQMMJNWFJFBZ-NSHDSACASA-N 169.249 2.030 0 50 AEAA CC(C)(N)CCCCC(C)(C)N 148908837 BKERIXDUTUBMHU-UHFFFAOYSA-N 172.316 2.021 0 50 AEAA CC(C)(C)OC(=O)c1ccoc1C=O 166189127 PVQNTVHQKYIUSX-UHFFFAOYSA-N 196.202 2.047 0 50 AEAA CC[C@H](C)N[Si](C)(C)C 170174391 IBUPNBOPJGCOSP-ZETCQYMHSA-N 145.322 2.209 0 50 AEAA CC(C)(C)OC(=O)c1ccc(N)s1 216273158 LTGIKGJDHZJMTE-UHFFFAOYSA-N 199.275 2.286 0 50 AEAA Nc1ccc(Cl)cc1-c1cn[nH]c1 228984480 LPDNDVASFJGCRS-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA COc1ccc([C@H]2C[C@H](N)C2)cc1F 238855813 SULQCLGDPZTVGI-KYZUINATSA-N 195.237 2.039 0 50 AEAA Cc1cc(C2CCC2)ncc1C(=O)O 958644882 REQALDZGNOIXEP-UHFFFAOYSA-N 191.230 2.356 0 50 AEAA C=CC1=NC(C)(C)C[C@@H](C)O1 156970 JMQHTHXKRALUHF-SSDOTTSWSA-N 153.225 2.158 0 50 AEAA O=Cc1cccc2cccnc12 158599 OVZQVGZERAFSPI-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro Fc1ccccc1Cl 388392 ZCJAYDKWZAWMPR-UHFFFAOYSA-N 130.549 2.479 0 50 AEAA in-vitro CC(C)(C)S(=O)(=O)c1ccccc1 399761 LGMGPNAOZRUYCD-UHFFFAOYSA-N 198.287 2.259 0 50 AEAA CCCC[C@H](CC)COCCO 2039456 OHJYHAOODFPJOD-JTQLQIEISA-N 174.284 2.212 0 50 AEAA OCc1c(F)ccc(Cl)c1F 2381666 KLHRZAAZABAKME-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA in-vitro CCc1nc(C)c(C)s1 2510290 BVOKJOZBJOWZNJ-UHFFFAOYSA-N 141.239 2.322 0 50 AEAA endogenous,in-man CNc1ccc(C)cc1C 19737656 ZIOFXYGGAJKWHX-UHFFFAOYSA-N 135.210 2.345 0 50 AEAA in-vitro Cc1cccc(C=O)c1Cl 34305217 LGOLMLQWRYFRHP-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA OC[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 247875042 NJKIJYKRBHGRME-MFDAYCCISA-N 166.264 2.051 0 50 AEAA in-vitro CC(=O)[C@H](C)Sc1ncccc1F 336277477 OBTIGNGHGRQQOI-ZETCQYMHSA-N 199.250 2.290 0 50 AEAA COC(=O)c1ccc(SC)cc1 163472 UQGNSVPCBCFZCE-UHFFFAOYSA-N 182.244 2.195 0 50 AEAA in-vitro OCc1ccc(-c2ccccc2)o1 570175 QPESRPMGQSTWSO-UHFFFAOYSA-N 174.199 2.439 0 50 AEAA in-vitro CC[C@]1(C)C[C@@H](O)[C@@](C)(CC)O1 2011288 XHMBCZZQJZWXJM-OPRDCNLKSA-N 172.268 2.105 0 50 AEAA Cc1ccc([C@H](O)C2CC2)cc1 2162276 MRBYWQHXPYOYEW-NSHDSACASA-N 162.232 2.438 0 50 AEAA CC12CC3CC1(C)CC(C2)O3 4558292 CXHFOTNYRVCKDN-UHFFFAOYSA-N 152.237 2.354 0 50 AEAA Cc1oc(C(C)C)cc1C(=O)O 8276288 WQUFPWFQPKBPHQ-UHFFFAOYSA-N 168.192 2.410 0 50 AEAA in-vitro COc1ccc(C(=O)O)c(Cl)c1 15442557 IBANGHTVBPZCHF-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA O=Cc1cccc2ccoc12 38282073 RGPUSZZTRKTMNA-UHFFFAOYSA-N 146.145 2.245 0 50 AEAA in-vitro CCc1csc(Cl)n1 38855779 JFTPVKJMVDWUCO-UHFFFAOYSA-N 147.630 2.359 0 50 AEAA in-vitro O=Cc1ccc(F)c(F)c1Cl 83351214 XGJVFMUFGOGDCQ-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA CC1(C)CCNc2ccc(N)cc21 137806595 BOBVDWRMAWPZAH-UHFFFAOYSA-N 176.263 2.362 0 50 AEAA NC(=S)c1ccc(F)c(Cl)c1 152709 RSGPCKCTKDCMRR-UHFFFAOYSA-N 189.642 2.113 0 50 AEAA C[C@H]1C[C@@H](c2csc(N)n2)CCO1 229879 WYBPUKOFPOGBCT-BQBZGAKWSA-N 198.291 2.008 0 50 AEAA CCCC(=O)c1ccccc1O 1840965 GUDQIKIAWOAOFP-UHFFFAOYSA-N 164.204 2.375 0 50 AEAA CC[C@@H](O)Cc1ccccc1 2140971 LYUPJHVGLFETDG-SNVBAGLBSA-N 150.221 2.000 0 50 AEAA in-vitro Nc1ccc(-c2ccccc2)nc1 2599028 FLIQYTXJLWGVBG-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA N[C@H]1CCSc2c(F)cccc21 4218928 RSQICZUGVXJDHV-QMMMGPOBSA-N 183.251 2.321 0 50 AEAA in-vitro COC(=O)/C(C)=C/c1ccccc1 4826846 QILOUBBQVGUFNG-CMDGGOBGSA-N 176.215 2.263 0 50 AEAA C[C@H]1[C@H](N)C[C@@H]2C[C@H]1C2(C)C 12953461 VPTSZLVPZCTAHZ-BZNPZCIMSA-N 153.269 2.016 0 50 AEAA CCc1cccc(OCCCNC)c1 19094252 LFATYAVODMGQKY-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro C[C@@](O)(c1ccccc1)C(F)F 43464018 QVXMBAFMKZTZTD-SECBINFHSA-N 172.174 2.159 0 50 AEAA in-vitro FC(F)(F)c1cc(NC2CC2)[nH]n1 79387535 LVQWDSRHFCFXDA-UHFFFAOYSA-N 191.156 2.003 0 50 AEAA CC(C)OB(OC(C)C)OC(C)C 169743068 NHDIQVFFNDKAQU-UHFFFAOYSA-N 188.076 2.246 0 50 AEAA in-vitro O=Cc1ccc(F)cc1Cl 165062 KMQWNQKESAHDKD-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA biogenic Cc1ccc(-n2cccn2)cc1 321066 XJYIPDKSWROWBM-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA CCCC[C@](C)(O)CC 1622090 PQOSNJHBSNZITJ-MRVPVSSYSA-N 130.231 2.338 0 50 AEAA in-vitro CC[C@H](C)[C@@H](C(N)=O)c1ccccc1 2165151 JZWSIXOLZMBMNT-GXSJLCMTSA-N 191.274 2.302 0 50 AEAA CC(=O)c1cc(F)cc(F)c1F 2575074 ZCVPTIVXINDYGY-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA in-vitro C[C@@H](c1ccccc1)[C@@H](C)O 3132601 KDNYCTPSPZHJQF-RKDXNWHRSA-N 150.221 2.171 0 50 AEAA C[C@@H]1CNC[C@H]1c1ccccc1 76593976 RNWURHRRQATWCP-MWLCHTKSSA-N 161.248 2.010 0 50 AEAA in-vitro COc1cc2cc[nH]c2cc1F 91297588 DANYGEQACAPBOK-UHFFFAOYSA-N 165.167 2.316 0 50 AEAA in-vitro CC1(C)C[C@H]2CC(=O)[C@H]1C2 100938951 FKHXZEXCJTWMDL-RNFRBKRXSA-N 138.210 2.012 0 50 AEAA Clc1ncc2c(n1)[C@H]1CC[C@H]2C1 115878781 QNUMAMGWSOWRBN-WDSKDSINSA-N 180.638 2.495 0 50 AEAA C[C@H]1C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C 239229096 URSHPEXHKVYLIY-RCWTZXSCSA-N 195.306 2.337 0 50 AEAA O=C(O)[C@@H]1[C@H]2CCCCCC[C@H]21 247443082 XUKCHICEVHGMOO-BRPSZJMVSA-N 168.236 2.287 0 50 AEAA O=C(O)c1cc2ccncc2cc1F 1775956290 KGOVAGGFSPZQBD-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA Clc1cccnc1Cl 333069 MAKFMOSBBNKPMS-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA in-vitro CCC[C@@H](O)[C@H](C)CC 2164151 JMRDKKYZLXDPLN-HTQZYQBOSA-N 130.231 2.194 0 50 AEAA in-vitro Cc1ccc(F)c(Cl)n1 2384065 BGDYLOGCMJAUHR-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro Nc1cccc(CN2CCCCC2)c1 2599296 SEJNYLBEEMVJNN-UHFFFAOYSA-N 190.290 2.255 0 50 AEAA in-vitro CNCc1ccc(-c2ccncc2)cc1 3880942 MDKJAMMSIZLRBH-UHFFFAOYSA-N 198.269 2.468 0 50 AEAA C=C(C(=O)OCC)c1ccccc1 5226236 BOIWYTYYWPXGAT-UHFFFAOYSA-N 176.215 2.263 0 50 AEAA in-vitro N[C@@H]1CCC[C@@H](C(F)(F)F)C1 12505315 FFCACAFKNHPVNI-PHDIDXHHSA-N 167.174 2.066 0 50 AEAA in-vitro CC(=O)Oc1cccc2cc[nH]c12 35635686 LLGBZZJOICJSAL-UHFFFAOYSA-N 175.187 2.093 0 50 AEAA in-vitro O[C@@H](c1cccs1)C(F)(F)F 38266144 HFMKQZZXASNEDP-YFKPBYRVSA-N 182.166 2.344 0 50 AEAA C/C=C/S(=O)(=O)Cc1ccccc1 43763741 MVBQPIQLZUPXLX-KRXBUXKQSA-N 196.271 2.135 0 50 AEAA Cc1cc(F)cc(S)c1 67802765 VRRSYCJFFOUSFM-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA CCOC(=O)C1=CCC(C)=CC1 197282276 NZSBNDPCHBRWSD-UHFFFAOYSA-N 166.220 2.216 0 50 AEAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1C[C@H]1C 239229097 URSHPEXHKVYLIY-ZNSHCXBVSA-N 195.306 2.337 0 50 AEAA O=Cc1ccc(F)c2ncccc12 299890368 YICDNURHRFKJIM-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA O=Cc1ccc2cccc(F)c2n1 1526691 IVWGJARCWCGWJW-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA in-vitro CP(C)CP(C)C 2522709 MRNJHNUEBDGNEL-UHFFFAOYSA-N 136.115 2.427 0 50 AEAA COC(F)(F)CC(F)(F)F 2525506 VVYLFAAYPQDDKF-UHFFFAOYSA-N 164.073 2.178 0 50 AEAA in-vitro Fc1ncccc1C(F)(F)F 2540646 UTAQOVYPSZIDTK-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA N[C@@H](c1cccs1)C1CC1 3739108 AAQQXHHWWFZBRH-MRVPVSSYSA-N 153.250 2.158 0 50 AEAA in-vitro Cc1cc(=O)c2c(C)cccc2[nH]1 17288360 DSOBBWSUYIYTLE-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro CCCOc1ccccc1[C@H](C)N 19092170 YMYIRGXYTSENMW-VIFPVBQESA-N 179.263 2.495 0 50 AEAA in-vitro CC(=O)[C@@H](C)C(=O)c1ccccc1 22003967 IRNJRGVFXLVQEK-MRVPVSSYSA-N 176.215 2.094 0 50 AEAA Cc1cc(F)c(F)cc1F 63146288 ZGEAYXBIJAYBKA-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA O=C(O)[C@H]1CC[C@@H](C(F)(F)F)CC1 100007082 LMEAZIIFLVDISW-IZLXSQMJSA-N 196.168 2.440 0 50 AEAA in-vitro CC1(C)CC(C)(C)CC2(CC(=O)N2)C1 160446899 WPJPVDQRWVINLV-UHFFFAOYSA-N 195.306 2.481 0 50 AEAA O=C(O)c1cc2ccccc2o1 53963 OFFSPAZVIVZPHU-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA biogenic,in-vitro CC(C)=CCC[C@H](C)O 896812 OHEFFKYYKJVVOX-QMMMGPOBSA-N 128.215 2.114 0 50 AEAA endogenous,in-man CC[C@@](C)(O)CC[C@](C)(O)CC 1687052 WMEDSSFYIKNTNG-NXEZZACHSA-N 174.284 2.089 0 50 AEAA Cc1cccc(N2CCC(=O)CC2)c1 2559731 GVPYLQUBHKXFJP-UHFFFAOYSA-N 189.258 2.164 0 50 AEAA in-vitro N[C@@H]1CCSc2c(F)cccc21 4218929 RSQICZUGVXJDHV-MRVPVSSYSA-N 183.251 2.321 0 50 AEAA in-vitro Cc1ccc(C)c([S@@](C)=O)c1 67801367 JINAZKQHPPHCKF-NSHDSACASA-N 168.261 2.041 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC[C@H]3CC[C@@H]1[C@H]32 71786032 OXKKAODSHCKNCS-SQXHDICFSA-N 180.247 2.143 0 50 AEAA CC1(C)NC(=O)c2ccc(Cl)cc21 95835603 DQVCNEFERHUONP-UHFFFAOYSA-N 195.649 2.319 0 50 AEAA in-vitro O=C(O)[C@@H]1CCCC[C@H]1[C@H]1CCCO1 238855231 QVNRMKWKXMLDGZ-OPRDCNLKSA-N 198.262 2.056 0 50 AEAA c1ccc2c(c1)CCc1snnc1-2 385888 LDRNYXFIZRDPJG-UHFFFAOYSA-N 188.255 2.304 0 50 AEAA O=C(Nc1ncccc1Cl)C1CC1 483330 UTPHPBVCQLOYPK-UHFFFAOYSA-N 196.637 2.084 0 50 AEAA Nc1ccccc1-c1ccccn1 1433317 VPZCNNNHCMBJCM-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CCn1ccc2c(C=O)cccc21 15424285 PMESIMZUTFUYSD-UHFFFAOYSA-N 173.215 2.474 0 50 AEAA in-vitro C[C@@H]1CCC[C@H](N2CCC[C@@H](O)C2)C1 23282985 WFKFPZONMAFEJT-GRYCIOLGSA-N 197.322 2.022 0 50 AEAA Sc1nc(-c2ccncc2)cs1 35572073 LEQNUYXXLYRUNY-UHFFFAOYSA-N 194.284 2.494 0 50 AEAA in-vitro CC(=O)c1ncc(Cl)cc1F 91692944 BSYSWMMFVSYQOU-UHFFFAOYSA-N 173.574 2.077 0 50 AEAA in-vitro Sc1ccsc1 100057647 VSGXHZUTTFLSBC-UHFFFAOYSA-N 116.210 2.037 0 50 AEAA CCCOC(=O)OCC(F)(F)F 114208473 STBRWEWUESLURQ-UHFFFAOYSA-N 186.129 2.112 0 50 AEAA COc1ccc(Br)cc1 404306 QJPJQTDYNZXKQF-UHFFFAOYSA-N 187.036 2.458 0 50 AEAA in-vitro CNC(=O)c1cccc2ccccc12 1662340 SDDKAODVKCSVMH-UHFFFAOYSA-N 185.226 2.199 0 50 AEAA in-vitro CCOC(=O)c1cc(C)ccc1C 2563419 DDZFMOLFXZLMPP-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro O=C(OC1CCCC1)C(F)(F)F 8698366 QCONYJQZFUESJD-UHFFFAOYSA-N 182.141 2.035 0 50 AEAA in-vitro N=C(S)Nc1ccc(F)cc1F 13657238 DZZSKQFBAGZNSH-UHFFFAOYSA-N 188.202 2.241 0 50 AEAA in-vitro NCc1cccc(OC2CCCC2)c1 22167756 OGAAAPOGVITPMH-UHFFFAOYSA-N 191.274 2.467 0 50 AEAA in-vitro CC[C@@H](C)OC(C)(C)OC 71773133 LSQRMBUQPBTVDL-SSDOTTSWSA-N 146.230 2.184 0 50 AEAA CCc1ccc(C(=O)O)cc1F 82184487 GFZWTENMZHZIMV-UHFFFAOYSA-N 168.167 2.086 0 50 AEAA in-vitro CSc1c[nH]c2ccc(N)cc12 91692824 RFIANYLUXCNIIZ-UHFFFAOYSA-N 178.260 2.472 0 50 AEAA in-vitro Cc1cc(C(=O)O)cc(F)c1C 145227530 JTFCSGCTGDQWJE-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA c1ccc2c([C@@H]3CCOC3)[nH]nc2c1 204957972 WUMGKYHVAUJSTP-MRVPVSSYSA-N 188.230 2.067 0 50 AEAA Cc1cc(O)cnc1OCC(C)C 261493549 DIMKMRFMDPTKMC-UHFFFAOYSA-N 181.235 2.130 0 50 AEAA COc1ccc2occ([C@H](C)N)c2c1 201803 HLBUEVSMKBQOGO-ZETCQYMHSA-N 191.230 2.461 0 50 AEAA Cc1cccc(O[C@H](C)C(=O)O)c1C 1459379 OMPCOTDSWVBJCH-SECBINFHSA-N 194.230 2.155 0 50 AEAA in-vitro CCOC(=O)c1ccccc1OCC 1693661 OUZCDRGUTZLAGO-UHFFFAOYSA-N 194.230 2.262 0 50 AEAA in-vitro c1coc([C@@H]2CCCCN2)c1 2577416 MIJFUNGHFNXZGN-QMMMGPOBSA-N 151.209 2.094 0 50 AEAA endogenous,in-man CSc1ncc(C(F)(F)F)cn1 8496947 RDQBBHLMFHPEIC-UHFFFAOYSA-N 194.181 2.217 0 50 AEAA CC/C=C\CC/C=C\CO 13551392 AMXYRHBJZOVHOL-KPDBFRNYSA-N 140.226 2.281 0 50 AEAA endogenous,in-man CC(C)(C)C1CCC(N)(C(=O)O)CC1 19510604 PDNQBLZMZSRSKK-UHFFFAOYSA-N 199.294 2.005 0 50 AEAA biogenic,in-vitro CC(C)C[C@@H]1NCCn2cccc21 32500394 JZVMQAJHQGTWPA-JTQLQIEISA-N 178.279 2.179 0 50 AEAA CN[C@@H]1CCCO[C@@H]1c1ccccc1 71773724 XDTINDYHYPOJLF-VXGBXAGGSA-N 191.274 2.126 0 50 AEAA Cc1cccc(CN)c1Cl 79387686 IFLOMUXTUMCCFZ-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro Oc1ccc2c(c1)-c1ccccc1[C@H]2O 95495739 MXVUUOPKYAQYPU-CYBMUJFWSA-N 198.221 2.454 0 50 AEAA CC1=NN(c2ccccc2)C(=O)[C@@H]1C 95918525 BQCMHLUBBYCYFL-MRVPVSSYSA-N 188.230 2.045 0 50 AEAA C[C@@H](O)c1c(Cl)ccnc1Cl 145943630 DNLWSCOBNDPEOM-SCSAIBSYSA-N 192.045 2.442 0 50 AEAA CN[C@H](C)Cc1ccc(Cl)cc1 57271 XXLWNLKEOWWHDC-MRVPVSSYSA-N 183.682 2.490 0 50 AEAA in-vitro O=C(c1ccccc1)N1CCCCC1 142626 YXTROGRGRSPWKL-UHFFFAOYSA-N 189.258 2.313 0 50 AEAA biogenic,in-vitro CC(C)(C)[C@H](O)[C@@H](O)c1ccccc1 399236 YVVOSOBPFGKLIE-WDEREUQCSA-N 194.274 2.127 0 50 AEAA CCCC[C@H](CC)CN 2041133 LTHNHFOGQMKPOV-QMMMGPOBSA-N 129.247 2.162 0 50 AEAA in-vitro CCOc1ccccc1C 5863671 JWMKUKRBNODZFA-UHFFFAOYSA-N 136.194 2.394 0 50 AEAA COc1ccc2c(c1)CC[C@H](C)N2 39271546 FFNZAVKUPGTJAX-QMMMGPOBSA-N 177.247 2.442 0 50 AEAA CCCC[C@@H](N)c1ccccn1 53816973 KZQIWHPNHAHKQG-SECBINFHSA-N 164.252 2.272 0 50 AEAA O=C(O)c1ccc(C2CCC2)cn1 238643181 HBLISNTZPIHYOS-UHFFFAOYSA-N 177.203 2.047 0 50 AEAA CCc1ccc2[nH]cc(CCN)c2c1 200993 HNICQKBUQQHUMM-UHFFFAOYSA-N 188.274 2.232 0 50 AEAA biogenic Cc1cc(O)cc(Cl)c1 2039642 QXHZLCYUCTZZNL-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro O=C(O)/C=C/c1ccc(F)cc1F 2539343 PQDXPFJQTKGTFP-DUXPYHPUSA-N 184.141 2.063 0 50 AEAA in-vitro CCOc1ccc(C)cc1O 36181938 VYFBJTVUYMABTA-UHFFFAOYSA-N 152.193 2.099 0 50 AEAA O=C(O)[C@H]1C[C@H]2CC[C@H]3CC[C@@H]1[C@H]32 71786031 OXKKAODSHCKNCS-CVPUBMOQSA-N 180.247 2.143 0 50 AEAA Cc1cc(C(F)(F)F)nnc1Cl 306446133 RVCBRCZEQQLLED-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA O=c1ccoc2ccc(Cl)cc12 39757 VFZQATFTQAZCMO-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA biogenic,in-vitro CC1=NCCc2ccccc21 1641687 JZZLDIIDMFCOGF-UHFFFAOYSA-N 145.205 2.052 0 50 AEAA in-vitro C[C@H]1CC(=O)c2ccc(O)cc21 10434596 QUPRDUJXKPSIBY-LURJTMIESA-N 162.188 2.082 0 50 AEAA CCOC(=O)c1noc2ccccc12 34241903 IRTACBSCHHOIPA-UHFFFAOYSA-N 191.186 2.005 0 50 AEAA in-vitro CC(C)C1=C[C@@](C)(CO)CC1 39103247 XXEFQKJRLKCNPE-JTQLQIEISA-N 154.253 2.361 0 50 AEAA C1=C[C@@H]2[C@@H]3CC[C@@H]4[C@H]1[C@H]2[C@H]43 254667520 AYKVMHOCHHTHQN-NBISYYQJSA-N 132.206 2.074 0 50 AEAA O=Cc1ccc(C2CC2)cc1O 1772820776 KUNXQPHUJHRTFW-UHFFFAOYSA-N 162.188 2.082 0 50 AEAA COCc1c[nH]c2ccccc12 161907 RJWLFBCRNXZXTJ-UHFFFAOYSA-N 161.204 2.314 0 50 AEAA in-vitro CCN(C(C)C)C(C)C 1713176 JGFZNNIVVJXRND-UHFFFAOYSA-N 129.247 2.125 0 50 AEAA in-vitro O[C@@H]1CCCC[C@@H]1C(F)(F)F 33374122 BGAGPUHWVOHHTP-NTSWFWBYSA-N 168.158 2.100 0 50 AEAA in-vitro c1cc(CN2CCCCC2)ccn1 39234400 GTPXCGRVFBUXQC-UHFFFAOYSA-N 176.263 2.068 0 50 AEAA CCOC(=O)c1cc(N)cc(Cl)c1 62350272 QZZLHCKPHMTUMA-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA in-vitro FC(F)c1ccnc(Cl)n1 91692810 YYTUPWKEZBXDOA-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA in-vitro Cc1ccc(NC(N)=O)cc1Cl 160905 GAFWRUXZGSUTHS-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA in-vitro CCC[C@H](O)C(C)(C)C 1615753 PFHLGQKVKALLMD-ZETCQYMHSA-N 130.231 2.194 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@H](CN)[C@@H]1C2 1762682 SYJBFPCQIJQYNV-CIUDSAMLSA-N 153.269 2.017 0 50 AEAA CC[C@@H](C)c1ccc(NN)cc1 2545037 NZQWBOZWIJDRDQ-MRVPVSSYSA-N 164.252 2.486 0 50 AEAA in-vitro CCOc1ccc([C@H](C)NC)cc1 2573239 VRTFABGAXGIWJK-VIFPVBQESA-N 179.263 2.366 0 50 AEAA in-vitro CC(C)[C@H]1CCN(C(C)(C)C)C[C@@H]1O 4343798 NJSWWHDOFFQMOJ-MNOVXSKESA-N 199.338 2.124 0 50 AEAA Cc1[nH]nc(Cl)c1Br 19737178 CJPLPFWEQQWZAZ-UHFFFAOYSA-N 195.447 2.134 0 50 AEAA CC(=O)N[C@@H](C)c1ccc(C)cc1 20456820 ORSHURWNDMDTSA-VIFPVBQESA-N 177.247 2.192 0 50 AEAA Nc1cccc2ccoc12 34408009 YYWJHOJMCOIVNS-UHFFFAOYSA-N 133.150 2.015 0 50 AEAA c1cnn(C2CCCCC2)c1 40928376 FHSJRSWITDIAHR-UHFFFAOYSA-N 150.225 2.388 0 50 AEAA in-vitro CC1=C(C)C[C@@]2(C)NC(=O)[C@@]2(C)C1 43763702 OVRSONSDBLNKJJ-GHMZBOCLSA-N 179.263 2.011 0 50 AEAA Cc1ccc2cnccc2c1CN 238531038 LDRFLLYZUAHJGS-UHFFFAOYSA-N 172.231 2.002 0 50 AEAA COC1=N[C@]2(C)C[C@H]2C=CC=C1C 254396891 GYQAYTWQPLZJES-MWLCHTKSSA-N 177.247 2.326 0 50 AEAA CC(C)Oc1ccc(O)c(F)c1F 261494333 VDWAMKTZLMDGDV-UHFFFAOYSA-N 188.173 2.458 0 50 AEAA CNCC1CCC(C(F)F)CC1 1857783145 ULZWPQQXHYBECY-UHFFFAOYSA-N 177.238 2.277 0 50 AEAA c1ccc(C[n+]2ccccc2)cc1 1556113 NDZFNTHGIIQMQI-UHFFFAOYSA-N 170.235 2.022 0 50 AEAA Cc1ccc(C)c([C@@H](C)N)c1 2577187 ULGHUDXDTMIEAM-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro C[C@H]1CCCN(c2ccccc2)N1 18052598 LKXOGCXRDABXIA-JTQLQIEISA-N 176.263 2.180 0 50 AEAA in-vitro COc1ccc2nc(C)cc(N)c2c1 19093685 KLQQFYUSSBAOFT-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA biogenic,in-vitro CC(C)N(C)C[C@@H](O)c1ccccc1 37693730 RLCGGBORWFVIJF-GFCCVEGCSA-N 193.290 2.060 0 50 AEAA CC(C)S(=O)(=O)C1CCCCC1 45027968 GBBKDUCXGHKWEF-UHFFFAOYSA-N 190.308 2.142 0 50 AEAA Nc1cccc(CC(F)F)c1 212020356 IKTVDUNPVGFFAN-UHFFFAOYSA-N 157.163 2.076 0 50 AEAA CCC[C@H](N)[C@@]1(O)CCC[C@@H](C)C1 958527922 IPQOXRPEZFIUNN-OUAUKWLOSA-N 185.311 2.055 0 50 AEAA CCC[C@H](N)[C@@]1(O)CCC(C)(C)C1 958528290 PZSDZSUBKWTTMK-GXSJLCMTSA-N 185.311 2.055 0 50 AEAA CCN(CC)C(=O)c1ccccc1C 114639 KUYQDJOFVBGZID-UHFFFAOYSA-N 191.274 2.477 0 50 AEAA in-vitro O=C(Oc1ccccc1)N1CCCC1 135187 FYQGHJHASJALLI-UHFFFAOYSA-N 191.230 2.281 0 50 AEAA in-vitro CC(=O)c1ccc(Cl)c(N)c1 160824 CELXPDXOZXEXJX-UHFFFAOYSA-N 169.611 2.125 0 50 AEAA in-vitro O[C@H]1c2ccccc2Oc2ncccc21 397835 CAOGEKWDLGLKQK-NSHDSACASA-N 199.209 2.269 0 50 AEAA CCCCOC(=O)CCC 1586750 XUPYJHCZDLZNFP-UHFFFAOYSA-N 144.214 2.130 0 50 AEAA endogenous,in-man Cc1cccc(F)c1 1648278 BTQZKHUEUDPRST-UHFFFAOYSA-N 110.131 2.134 0 50 AEAA CC[C@H](C(=O)O)c1ccc(OC)cc1 2011467 SHXBXUJGKPPUOS-JTQLQIEISA-N 194.230 2.273 0 50 AEAA in-vitro CC(C)(O)CCCCC(C)(C)O 2164077 LZMSJLJRUYKOQD-UHFFFAOYSA-N 174.284 2.089 0 50 AEAA CC[C@@H](C)OC(=O)c1ccc(O)cc1 2527897 ZUOTXZHOGPQFIU-MRVPVSSYSA-N 194.230 2.348 0 50 AEAA in-vitro CC[C@@H]1NCCc2sccc21 4218408 URYVPKBHQRLGHP-QMMMGPOBSA-N 167.277 2.345 0 50 AEAA in-vitro Cc1cccc(=S)[nH]1 12958784 IGZZHADAOWGUEI-UHFFFAOYSA-N 125.196 2.053 0 50 AEAA in-vitro CCOc1ccc(C(C)(C)N)cc1 15635577 MZTZDLBTPXQHQJ-UHFFFAOYSA-N 179.263 2.279 0 50 AEAA in-vitro CNc1cc(F)cc(OC2CC2)c1 95721341 UJDZTBJTFDKNEF-UHFFFAOYSA-N 181.210 2.409 0 50 AEAA [CH]1[CH][C]2[C]([CH]1)[C@H]1CC[C@H]2C1 104297721 XBICJFRVYYUBKT-YUMQZZPRSA-N 131.198 2.192 0 50 AEAA Cl/C=C/C1CC1 138323804 JUSAFNWPOIALDX-ONEGZZNKSA-N 102.564 2.149 0 50 AEAA Cc1n(C(C)C)cc[n+]1C(C)C 149432294 JFJCUPOYGHXGQO-UHFFFAOYSA-N 167.276 2.246 0 50 AEAA O[C@H](c1ccccc1)c1ccncc1 110744 MYKGGGPMKINROD-GFCCVEGCSA-N 185.226 2.163 0 50 AEAA Nc1ccc2sccc2c1 159029 ZUPYTANKWDPRDP-UHFFFAOYSA-N 149.218 2.484 0 50 AEAA in-vitro COc1ccc2cc[nH]c2c1 337544 QJRWYBIKLXNYLF-UHFFFAOYSA-N 147.177 2.177 0 50 AEAA in-vitro CN[C@H](C)Cc1ccc(C)cc1 11596727 GAIWFPOJOHUEBL-SNVBAGLBSA-N 163.264 2.145 0 50 AEAA in-vitro OCCc1c[nH]c2ccc(Cl)cc12 14984951 IEYZBUJHHBTQCR-UHFFFAOYSA-N 195.649 2.356 0 50 AEAA in-vitro Cc1ccc(S)c(F)c1 36533033 VLXWEUASWRQBAY-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA CN(C)c1cc(F)cc(F)c1 39088735 LSFWPIDPPNCVHV-UHFFFAOYSA-N 157.163 2.031 0 50 AEAA O=C1CCNc2ccc(Cl)cc21 39235145 WOYMBVUWQFWVSA-UHFFFAOYSA-N 181.622 2.338 0 50 AEAA in-vitro CC(C)(N)c1cc(F)c(F)c(F)c1 238149251 JAQXYTGGZWVPDH-UHFFFAOYSA-N 189.180 2.298 0 50 AEAA CC(=O)Cc1ccccc1Cl 157126 LWGNDIMNCPMZOF-UHFFFAOYSA-N 168.623 2.472 0 50 AEAA CC1=NN(c2ccccc2)C(=O)[C@H]1C 173031 BQCMHLUBBYCYFL-QMMMGPOBSA-N 188.230 2.045 0 50 AEAA CCCCC(C)(C)C(=O)O 2571464 YTTWDTVYXAEAJA-UHFFFAOYSA-N 144.214 2.287 0 50 AEAA CCC[C@H]1CCCCCN1 3734839 JTPMDWPBRFXVQO-VIFPVBQESA-N 141.258 2.319 0 50 AEAA in-vitro O=C(O)C1(c2cccc(Cl)c2)CC1 9280433 QUIQAEWPDRXLFW-UHFFFAOYSA-N 196.633 2.456 0 50 AEAA in-vitro O=C(O)C(F)(F)c1ccc(F)cc1 20213078 POBKFWBINPQWMW-UHFFFAOYSA-N 190.120 2.002 0 50 AEAA in-vitro CC(C)(C)NCc1ccc(O)cc1 22143674 XUJOHYQYXDSEFE-UHFFFAOYSA-N 179.263 2.280 0 50 AEAA in-vitro CCc1ccc2c(c1)C(=O)CCO2 36928556 RIOPQFHGBYBLIQ-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA in-vitro Cc1c(F)ccc2nc[nH]c12 97442119 MDNUIMHNVNGXMS-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA in-vitro C[C@H]1C[C@@H](C)C[C@H]([C@H](F)C(=O)O)C1 252102178 INDOWNYHOSMNLF-KDXUFGMBSA-N 188.242 2.481 0 50 AEAA Clc1ncnc2c1ccn2C1CC1 584635870 HGQBIDALAFSSLD-UHFFFAOYSA-N 193.637 2.420 0 50 AEAA Cc1conc1-c1ccccc1N 675067274 CWPJNUDYHCLSAB-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA O=C(O)c1cc2ccccc2cc1O 37857 ALKYHXVLJMQRLQ-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA biogenic,in-vitro Cc1cc(C)cc(NC(=O)N(C)C)c1 129762 GXENDNINAWQOAL-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA Nc1cccc(C(F)(F)F)c1F 157175 YKPDYPPZLUZONK-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA C[C@H]1CC(=O)c2ccccc2N1 3137923 KTJXYZFZRRYVJJ-ZETCQYMHSA-N 161.204 2.073 0 50 AEAA in-vitro C[C@@H](O)c1ccc(F)c(F)c1 12506427 WSIJRUFDDILTTN-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro Brc1cnc2cc[nH]c2c1 14401079 OJFFFCVPCVATIV-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC(C)Oc1ccc(CCCO)cc1 14504829 OINFBDTYTOUBIM-UHFFFAOYSA-N 194.274 2.399 0 50 AEAA in-vitro Cc1cc2ccc(F)cc2nc1N 16159450 IOZNKRVVQIJHSD-UHFFFAOYSA-N 176.194 2.265 0 50 AEAA in-vitro Clc1nc(Cl)c2cc[nH]c2n1 19045730 GHXBPCSSQOKKGB-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro COC(=O)CSc1ccc(C)cc1 20297281 OSVDMYOJMLBTIH-UHFFFAOYSA-N 196.271 2.260 0 50 AEAA CC[C@@H](C)n1cccc1C=O 35431336 JUUJATCITRUDEN-MRVPVSSYSA-N 151.209 2.272 0 50 AEAA CCOC(=O)NC[C@@]1(C)C=C(C)CC1 45070427 JYZLBHNVMRVZTM-LLVKDONJSA-N 197.278 2.479 0 50 AEAA C[C@@H]1CC=CCC1 54962154 FSWCCQWDVGZMRD-SSDOTTSWSA-N 96.173 2.363 0 50 AEAA CN(C(=O)OC(C)(C)C)C1CC1 82045643 VWLNFQMVPUFHDU-UHFFFAOYSA-N 171.240 2.016 0 50 AEAA in-vitro CC(C)(C)N1[C@@H]2CCCC[C@H]21 585681222 VMGKJWTXAIZYAT-RKDXNWHRSA-N 153.269 2.412 0 50 AEAA Cc1cc(C)c2c(c1)[C@H](N)CCO2 11849006 KMICWNIEVDQIJO-SNVBAGLBSA-N 177.247 2.086 0 50 AEAA in-vitro Cc1cc(-c2ccccc2)nc(N)n1 15635561 ZWHPURVKWJBWEF-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA in-vitro C[C@@H](N)c1ccc(F)c(Cl)c1 20078287 QHARBBFZGIDKLK-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro C[C@@H]1NCC[C@@H]1c1ccccc1 51953893 JZLQMGWQLRCDIE-ONGXEEELSA-N 161.248 2.152 0 50 AEAA in-vitro Cc1ccc2c(c1C)[C@@H](O)CC2 169191798 NFIMNBLZAPETED-JTQLQIEISA-N 162.232 2.283 0 50 AEAA CNC(=O)Nc1ccc(C)c(Cl)c1 69756 GUMFWXBSFOHZDC-UHFFFAOYSA-N 198.653 2.400 0 50 AEAA Cc1cc(Cl)nc(Cl)c1N 81498 AULKGEJDEAKINM-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA biogenic,in-vitro CCCC(=O)Nc1cc(C)ccc1O 383818 OULLJPVACIVEEN-UHFFFAOYSA-N 193.246 2.439 0 50 AEAA OCc1ccc2ccccc2c1 968147 MFGWMAAZYZSWMY-UHFFFAOYSA-N 158.200 2.332 0 50 AEAA in-man,metabolite c1n[nH]c(SC2CCCCC2)n1 6345541 KIBIQDDXJUQNDH-UHFFFAOYSA-N 183.280 2.230 0 50 AEAA Cc1nc(C(C)C)sc1C(=O)O 11760912 MLCHZLUFNGBRSL-UHFFFAOYSA-N 185.248 2.273 0 50 AEAA in-vitro Cc1cccc(Cl)c1CO 44198881 ZKIYFJNPRFWSOJ-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro CC[C@@H](C)N[Si](C)(C)C 170174389 IBUPNBOPJGCOSP-SSDOTTSWSA-N 145.322 2.209 0 50 AEAA C=CC(=O)NC12CCC(F)(CC1)CC2 952884946 UVTRWDPGOJFZAI-UHFFFAOYSA-N 197.253 2.104 0 50 AEAA Cc1ccc(C(=O)O)cc1Cl 153301 SDKUOEOJAXGCLU-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro Clc1ncnc2ccsc12 159912 TWTODSLDHCDLDR-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA in-vitro CC(C)NC(=O)Oc1ccc(F)cc1 401859 AKGQCMWZTFNIGA-UHFFFAOYSA-N 197.209 2.323 0 50 AEAA CC(=O)C(Cc1ccccc1)C(C)=O 1667494 WAJQTBOWJRUOOO-UHFFFAOYSA-N 190.242 2.023 0 50 AEAA in-vitro Oc1ccc(Cl)nc1Cl 6093454 CDDCESLWCVAQMG-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro NCc1cccc(-c2ccco2)c1 12370316 NCGHHPAVCSSDMJ-UHFFFAOYSA-N 173.215 2.405 0 50 AEAA Cc1cccc2c(Cl)nc(N)nc12 34116005 HKLAFWMXOPWEJY-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA c1ccc([C@H]2NCCS2)cc1 52537770 NXOMVTLTYYYYPC-VIFPVBQESA-N 165.261 2.022 0 50 AEAA in-vitro COc1ccc(C2CC2)c(C=O)c1 212654801 JEWPEBLRSOUWJZ-UHFFFAOYSA-N 176.215 2.385 0 50 AEAA Cc1cc2c(C(=O)O)ccc(C)c2[nH]1 238497321 GCPPHEXJRUSGRH-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA N[C@]1(C(F)(F)F)CC2CCC1CC2 307286356 QUAMVPQDRPLRRA-KAVNDROISA-N 193.212 2.456 0 50 AEAA CC(C)C[C@H](C)N1CC[C@H](F)C1 649940584 COYGFTVFQPTFRN-UWVGGRQHSA-N 173.275 2.465 0 50 AEAA CCC[C@H](N)c1ccccc1 3333288 XHOXKVFLASIOJD-JTQLQIEISA-N 149.237 2.487 0 50 AEAA in-vitro O=NN1CCCC[C@H]1c1cccnc1 3999315 BXYPVKMROLGXJI-JTQLQIEISA-N 191.234 2.290 0 50 AEAA endogenous,in-man Cc1oc(-c2ccccc2)nc1CN 12370181 LEKZZMAVLLJSNA-UHFFFAOYSA-N 188.230 2.109 0 50 AEAA in-vitro Nc1ccc(C2CC2)cc1F 16947424 ORYUOTZNRAIMDX-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA CC(C)N1CSCSC1 32599216 OBCQNGGOSQKNDR-UHFFFAOYSA-N 163.311 2.049 0 50 AEAA CCC[C@](O)(CC)C1CC1 71772990 XYIZCSRPSZWQEX-SECBINFHSA-N 142.242 2.338 0 50 AEAA OCc1csc(-c2ccccc2)n1 158874 HNFDKPSDOQRBBX-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA in-vitro CC1(C(=O)O)CCCCC1 164907 REHQLKUNRPCYEW-UHFFFAOYSA-N 142.198 2.041 0 50 AEAA biogenic,in-vitro COc1ccc2nc(C=O)ccc2c1 1526677 AYIIFDAAXPMDAG-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA in-vitro Clc1ccc(C[C@@H]2CCNC2)cc1 15020843 PIZZPCUWFMLUSS-JTQLQIEISA-N 195.693 2.492 0 50 AEAA CC[C@@H](C)Oc1cccc(CN)c1 19091947 RNQTZBUPQQZDHV-SECBINFHSA-N 179.263 2.323 0 50 AEAA in-vitro Cc1nc(C)c(Cl)c(Cl)n1 34614304 GCOLCOMAZNJNON-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro COc1ccc(-c2ccccn2)cn1 44138568 HRVJUCXZUHFRNP-UHFFFAOYSA-N 186.214 2.152 0 50 AEAA CC(C)COc1ccccn1 95495784 GKQZRKIJQIXGHA-UHFFFAOYSA-N 151.209 2.116 0 50 AEAA C[C@@H]1CCC[C@@H](C2CNC2)C1 306255933 WMPJJNHUFYBTHX-RKDXNWHRSA-N 153.269 2.032 0 50 AEAA in-vitro Nc1cccc(-c2ccc(CO)o2)c1 810574 XYPCPHVVJJTEMX-UHFFFAOYSA-N 189.214 2.021 0 50 AEAA in-vitro O=Nc1ccc(O)c2ncccc12 4272040 RZWRYPGAUIOOMK-UHFFFAOYSA-N 174.159 2.338 0 50 AEAA in-vitro c1ccc(NCc2ccncc2)nc1 5338757 NOBVRTZYLOFNJX-UHFFFAOYSA-N 185.230 2.089 0 50 AEAA Cc1cc(F)ncc1Br 16159658 PFODFMZCBQUYNG-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro N[C@H]1CCCN(C2CCCCCC2)C1 19735498 COVKJYPACMRCGA-NSHDSACASA-N 196.338 2.132 0 50 AEAA in-vitro C1=C[C@H]2C=C[C@@H]3[C@H]1[C@H]1[C@@H]4N=N[C@@H]1[C@H]3[C@@H]24 104289449 UARVSLBIPQYALF-PDPHHOJXSA-N 184.242 2.053 0 50 AEAA C[C@]1(c2ccccc2)CC[C@H]1N 238468279 MRWGCJNNCDRUSW-GHMZBOCLSA-N 161.248 2.065 0 50 AEAA C[C@H]1C[C@]2(CCCN2)C[C@H]1C 245237920 JQXLMQXLNVVUDS-MYJAWHEDSA-N 153.269 2.175 0 50 AEAA in-vitro CCC(=O)N1CCCC[C@H]1C(F)F 307205966 GZXYFFRFUIDCSM-ZETCQYMHSA-N 191.221 2.043 0 50 AEAA CCCN[C@@H]1CCCc2[nH]ccc21 725271685 JTXMEGHWMVRJSC-SNVBAGLBSA-N 178.279 2.392 0 50 AEAA CC(C)(O)C(Cl)(Cl)Cl 1482005 OSASVXMJTNOKOY-UHFFFAOYSA-N 177.458 2.128 0 50 AEAA world CCc1cnc(CC)c(Cl)n1 1672296 OHKRYVAKYCCYNX-UHFFFAOYSA-N 170.643 2.255 0 50 AEAA Cc1ccccc1OC1CCNCC1 2513144 MLLZZLRYRWFFRQ-UHFFFAOYSA-N 191.274 2.126 0 50 AEAA in-vitro NCc1cc(Cl)c(N)c(Cl)c1 2524595 VBBAIKLNWNJJJN-UHFFFAOYSA-N 191.061 2.034 0 50 AEAA in-vitro C[C@@H]1CC(C)(C)CC1=O 2566224 OXTQEWUBDTVSFB-ZCFIWIBFSA-N 126.199 2.012 0 50 AEAA endogenous,in-man C[C@@H](N)c1cccc(Cl)c1 3389518 DQEYVZASLGNODG-ZCFIWIBFSA-N 155.628 2.360 0 50 AEAA in-vitro CC(C)(C)c1ccc(NC(=N)N)cc1 13858908 DSOKWLKBYFUNEO-UHFFFAOYSA-N 191.278 2.289 0 50 AEAA O=Cc1n[nH]c2cc(Cl)ccc12 14983405 YQELBDVPJNKBAP-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro Cc1c[nH]c2cc(N)ccc12 82408952 MRBCJYBSVUJBOX-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA in-vitro COc1ccc2[nH]cnc2c1Cl 238365443 VXELIBRJQFMUNW-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA C[C@@H]1CC[C@@H](N)[C@@H](C2CCCCC2)N1 757211028 IWUJLLAMDOEDFD-YUSALJHKSA-N 196.338 2.035 0 50 AEAA C=CC(=O)Nc1scnc1C1CC1 863970199 DTUCWYJQGVBESA-UHFFFAOYSA-N 194.259 2.145 0 50 AEAA NC1CC(=Cc2ccnc3[nH]ccc23)C1 2325799661 NSQDMAHTMSWXIO-UHFFFAOYSA-N 199.257 2.067 0 50 AEAA CSc1ccsc1 161206 OTYBVBDWIKXFDO-UHFFFAOYSA-N 130.237 2.470 0 50 AEAA endogenous,in-man Cc1cccc[n+]1CCC(C)C 1187530 MRRABVZBDPAIAW-UHFFFAOYSA-N 164.272 2.329 0 50 AEAA Nc1ccnc(-c2ccccc2)c1 2382960 CHVKPWIABFICLK-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro COc1ccc(F)cc1C(C)=O 2567361 CNVGMLMIQIPAFY-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro CC(C)(C)NC[C@@H](O)c1ccccc1 5019429 NRVOOKOHYKJCPB-LLVKDONJSA-N 193.290 2.108 0 50 AEAA NCCCc1ccc(Cl)cc1 6658015 RVLNDSYSQLMPRC-UHFFFAOYSA-N 169.655 2.231 0 50 AEAA in-vitro CC(=O)Nc1cccc2cnccc12 15781148 FZICVXWYDXOFAW-UHFFFAOYSA-N 186.214 2.193 0 50 AEAA in-vitro O=Cc1c[nH]c2c(F)cccc12 26894162 AHVRLLVALCYEEP-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA in-vitro CCOC(=O)c1nc2ccccc2o1 34251151 CWJRNKXXSWYYTJ-UHFFFAOYSA-N 191.186 2.005 0 50 AEAA COc1ncc(C)cc1Cl 87493214 LFARIUPULFMTQM-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA CC(C)Oc1cc(F)ccc1C(=O)O 208358778 GULSFJYUOQECQP-UHFFFAOYSA-N 198.193 2.311 0 50 AEAA Nc1ccc2nc(-c3ccco3)[nH]c2c1 184648 VNTKPXBQPUSWQY-UHFFFAOYSA-N 199.213 2.405 0 50 AEAA in-vitro CC(C)=CCC(C)(C)[C@H]1NCCO1 518607 JAQVDACLHDCZIX-JTQLQIEISA-N 183.295 2.315 0 50 AEAA CCCC[C@H](C)[C@@H](C)O 1598496 SZERMVMTUUAYML-JGVFFNPUSA-N 130.231 2.194 0 50 AEAA in-vitro Cc1ccc(C2=CCNCC2)cc1 1702524 LHRYYSNFHJCZDT-UHFFFAOYSA-N 173.259 2.372 0 50 AEAA Nc1cc(F)cc(F)c1Cl 2504703 XDHOQZCRADUDRI-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro Cc1ccc(O[C@@H](C)CN)cc1C 10154889 UHWNETBQPWKEAG-JTQLQIEISA-N 179.263 2.029 0 50 AEAA in-vitro CC[C@H](C)Oc1cccc(CO)c1 19094193 CEXNIEJIMVZIRY-VIFPVBQESA-N 180.247 2.356 0 50 AEAA in-vitro Cc1cc(O)cc(OC(C)C)c1 32150627 GDDUHIRACWGCID-UHFFFAOYSA-N 166.220 2.488 0 50 AEAA O=C(O)[C@H]1C[C@H]1c1c(F)cccc1F 37380553 ALIVUKPICDOVPV-RITPCOANSA-N 198.168 2.153 0 50 AEAA in-vitro Oc1ccc(O)c(C(F)(F)F)c1 38266010 GTXDKCFFLZJGRZ-UHFFFAOYSA-N 178.109 2.117 0 50 AEAA c1ccc(CN2C[C@H]3C[C@H]3C2)cc1 39408667 OQEHGZOASMRNJW-TXEJJXNPSA-N 173.259 2.138 0 50 AEAA in-vitro N[C@H]1CCCCCCC1(F)F 238644790 UUVLBYYRXIZRSX-ZETCQYMHSA-N 163.211 2.303 0 50 AEAA CCC[C@H](N)[C@]1(O)CCC[C@@H](C)C1 958527924 IPQOXRPEZFIUNN-VWYCJHECSA-N 185.311 2.055 0 50 AEAA OCc1ccc2sccc2c1 159025 JSYSQUAJOCDMJW-UHFFFAOYSA-N 164.229 2.394 0 50 AEAA in-vitro CC(C)(C)C(=O)[C@H](O)C(C)(C)C 1587805 YMRDPCUYKKPMFC-ZETCQYMHSA-N 172.268 2.009 0 50 AEAA in-vitro CC(C)Cc1ccccn1 1675421 BBVSPSDWPYWMOR-UHFFFAOYSA-N 135.210 2.280 0 50 AEAA endogenous,in-man CCC[C@@H](C)C(C)(C)O 2164067 BFKOEFFCVFMWPF-SSDOTTSWSA-N 130.231 2.194 0 50 AEAA in-vitro CC(C)c1nc2cc(N)ccc2n1C 4243976 SBFCHWRTCNHSDV-UHFFFAOYSA-N 189.262 2.279 0 50 AEAA C[C@H](N)c1c[nH]c2ccccc12 11920653 VBNMNLNTLNOVIT-ZETCQYMHSA-N 160.220 2.188 0 50 AEAA in-vitro CC(=O)c1ccc2c(c1)CCCN2 19942216 YFNHWMNECPFUGS-UHFFFAOYSA-N 175.231 2.247 0 50 AEAA in-vitro CC(C)(C)OC(=O)Nc1cnco1 72482149 PXLUWGIWHBNPEN-UHFFFAOYSA-N 184.195 2.022 0 50 AEAA C[C@@H](SCc1ccccc1)C(=O)O 136477 QKHQITUHYKZKJI-MRVPVSSYSA-N 196.271 2.393 0 50 AEAA in-vitro CCCCOC(=O)c1ccc(N)cc1 1530937 IUWVALYLNVXWKX-UHFFFAOYSA-N 193.246 2.226 0 50 AEAA world Clc1ccc([C@H]2CCNC2)cc1 2529101 MGGZDDQAOZEEDU-VIFPVBQESA-N 181.666 2.417 0 50 AEAA in-vitro COc1cccc2c1CCC[C@@H]2O 4829662 KEHUANDJKBFXBA-JTQLQIEISA-N 178.231 2.065 0 50 AEAA COC(=O)c1cccc(OC(C)C)c1 5633342 GKWWRXCPQAQURQ-UHFFFAOYSA-N 194.230 2.260 0 50 AEAA in-vitro Fc1ccc(-c2ccon2)cc1 15442913 JTIYGAJCKRGUBV-UHFFFAOYSA-N 163.151 2.481 0 50 AEAA in-vitro CC(=O)n1ncc2ccc(Cl)cc21 16124236 PBUGDGXAYHVXBR-UHFFFAOYSA-N 194.621 2.350 0 50 AEAA in-vitro O=Cc1ccn(C2CCCC2)c1 20154839 ZFIRIEJTBQEVHI-UHFFFAOYSA-N 163.220 2.416 0 50 AEAA in-vitro C1=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]2C1 100018905 HECLRDQVFMWTQS-QEYWKRMJSA-N 132.206 2.385 0 50 AEAA in-vitro Cc1cccc([C@H]2C[C@H](N)C2)c1 238854296 NKCAYYBRJAIRRB-XYPYZODXSA-N 161.248 2.200 0 50 AEAA Nc1ccc2c(c1)[C@@H]1C[C@@H]3[C@H]2[C@H]31 247692151 WYFZPGGLEUCMFR-VLEAKVRGSA-N 157.216 2.099 0 50 AEAA O=C(O)CCSc1ccccc1 82300 IGPROYLOGZTOAM-UHFFFAOYSA-N 182.244 2.253 0 50 AEAA in-vitro CCc1ccccc1NC(=O)NC 396821 MTHVCVVYJFSDMT-UHFFFAOYSA-N 178.235 2.000 0 50 AEAA Cc1cccc(F)c1C 1702541 AWLDSXJCQWTJPC-UHFFFAOYSA-N 124.158 2.443 0 50 AEAA in-vitro Cc1cccc(C[C@H]2CCCCN2)n1 3734807 QVERAWNJZFXRIH-LLVKDONJSA-N 190.290 2.075 0 50 AEAA in-vitro CCCCOc1cccc(N)c1 12137831 ZIZHOYOBASUITD-UHFFFAOYSA-N 165.236 2.448 0 50 AEAA in-vitro CCC(=O)[C@H]1CC1(C)C 21953329 OQUWBYIAYRFRFB-ZCFIWIBFSA-N 126.199 2.012 0 50 AEAA in-vitro NC[C@H]1CCC[C@@H](C(F)(F)F)C1 72283249 WCQDDUFZBFJYIO-NKWVEPMBSA-N 181.201 2.314 0 50 AEAA in-vitro Cc1cccnc1[C@H](N)C1CCC1 161355542 URUBBICQABGESV-SNVBAGLBSA-N 176.263 2.190 0 50 AEAA Oc1ccccc1-n1cccc1 105122 NZABOAAWARHJSH-UHFFFAOYSA-N 159.188 2.183 0 50 AEAA in-vitro COc1ccc2cccc(OC)c2n1 231944 HIGIVBQTXPSLCN-UHFFFAOYSA-N 189.214 2.252 0 50 AEAA c1cc(N2CCCCC2)ccn1 331742 MTPBUCCXRGSDCR-UHFFFAOYSA-N 162.236 2.072 0 50 AEAA in-vitro COC(=O)CCSc1ccccc1 396244 QWFLXSYICHFNBN-UHFFFAOYSA-N 196.271 2.342 0 50 AEAA CCN(CC)c1ccc(NC=O)cc1 1605089 FRIUPZLEURZKDM-UHFFFAOYSA-N 192.262 2.101 0 50 AEAA Fc1ccc2[nH]ccc2c1F 2386969 JKIMQGBSJJPZOI-UHFFFAOYSA-N 153.131 2.446 0 50 AEAA in-vitro Cc1nc(Cl)c(Cl)n1C 2539747 OWNKAADCKPAOHY-UHFFFAOYSA-N 165.023 2.035 0 50 AEAA CO/C=C/c1ccccc1 2567999 CTHJQRHPNQEPAB-BQYQJAHWSA-N 134.178 2.304 0 50 AEAA OCc1cccc(N2CCCCC2)c1 4272197 HNESBVGXCDQHLJ-UHFFFAOYSA-N 191.274 2.169 0 50 AEAA in-vitro Clc1ccc2cn[nH]c2c1 4878475 VUZQHUVRBPILAX-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vivo Cc1ccc(F)c(N)c1Cl 12359186 ZEDOBEHSBNTVKR-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA in-vitro COc1ccc2ncnc(Cl)c2c1 26894455 MREJJMASIQVOTH-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro Oc1cccc(CN2CCCC2)c1F 149463993 DGONSCRMQNHMQB-UHFFFAOYSA-N 195.237 2.127 0 50 AEAA C[C@@H]1CCC[C@H]([C@@H](F)C(=O)O)C1 224634172 JJBXTLYMUAZMTR-GJMOJQLCSA-N 174.215 2.235 0 50 AEAA O=C(O)c1cc(Cl)cnc1Cl 170127 SXQSMLIMBNMUNB-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro OCc1cc(F)c(Cl)nc1Cl 2540233 RLGKFLYWBQHPIA-UHFFFAOYSA-N 196.008 2.020 0 50 AEAA in-vitro Nc1cc(F)cc(Br)c1 15442259 NGZAVSDIXFIWHJ-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro CC(=O)c1cccc(N2CCCC2)c1 19090567 HYIQISKEYZTGOA-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA C[C@@H]1Cc2cc(F)ccc2C1=O 21992503 HMJXQEIMQBPTHN-ZCFIWIBFSA-N 164.179 2.201 0 50 AEAA COc1ccc(C2=NCCC2)cc1 22115632 BVRMHGPJEAUGAX-UHFFFAOYSA-N 175.231 2.278 0 50 AEAA O=C(O)c1ccnc2cc(F)ccc12 79873326 QIRLJMJLJXBUMP-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CC1=C(C)[N+](=O)[C@@H]2CCCC[C@@H]2N1O 104324978 OJORUCFYPFGJEU-VHSXEESVSA-N 197.258 2.033 0 50 AEAA O=C(N1CCCCCC1)N1CCCC1 131386170 QCQAGICHPMITJF-UHFFFAOYSA-N 196.294 2.078 0 50 AEAA COc1nc(Cl)ccc1Cl 238385296 MLNLHTOIRALQJI-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA CC[C@]1(C)[C@@H]2OC(=O)[C@@H]3C=CCC[C@]231 245224424 WHNUXUAEXHHXPK-OHBODLIOSA-N 192.258 2.294 0 50 AEAA CC(C)[C@H]1CCC(=O)[C@H](F)C1 536953120 FNJQQFNQXVDRJZ-JGVFFNPUSA-N 158.216 2.350 0 50 AEAA O=C(O)c1c(F)cccc1Cl 156274 XNTIGDVFBDJLTQ-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro COc1ccccc1SC 404209 YCUXDIFPTHNTSR-UHFFFAOYSA-N 154.234 2.417 0 50 AEAA in-vitro COc1cc(F)c(F)cc1F 405260 SKYXLDSRLNRAPS-UHFFFAOYSA-N 162.110 2.113 0 50 AEAA O=C(O)c1ccc(Cl)c(F)c1 2512521 QPIBHIXKUQKNFP-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro CCN(CC)C[C@@H](O)c1ccccc1 4798436 YTVTUNSBFXBFQJ-GFCCVEGCSA-N 193.290 2.062 0 50 AEAA C/C(Cl)=C\n1nnc2ccccc21 5620598 PNORTIJVONBRKS-VOTSOKGWSA-N 193.637 2.488 0 50 AEAA CCOc1c(N)cccc1Cl 8730281 LOPNTHRAMSRCGX-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro CCNCc1ccc(Cl)cc1 11755867 DWQGKMSNZGJKJS-UHFFFAOYSA-N 169.655 2.450 0 50 AEAA in-vitro Nc1ccc(C(F)(F)F)c(Cl)n1 39384950 FXLKGHMCRNENON-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro C[C@H]1NCC[C@@H]1c1ccccc1 51953891 JZLQMGWQLRCDIE-KOLCDFICSA-N 161.248 2.152 0 50 AEAA in-vitro O=C(O)CC1CCC(F)(F)CC1 83428636 MQIZLGQPDADKKW-UHFFFAOYSA-N 178.178 2.287 0 50 AEAA in-vitro COC(=O)C=C1CCC(C)CC1 83608035 JHZJWVRZFPGPPG-UHFFFAOYSA-N 168.236 2.296 0 50 AEAA O=C(O)[C@H]1[C@H]2CCCCC=C[C@@H]21 100762460 IVLLSPWXSARWTH-XHNCKOQMSA-N 166.220 2.063 0 50 AEAA CC(C)(C)c1ccc(OCCO)cc1 1577192 KGPFHDDLZCYWAO-UHFFFAOYSA-N 194.274 2.355 0 50 AEAA Cc1ccc(C)c([C@H](C)N)c1 3705324 ULGHUDXDTMIEAM-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro CCOC(=O)CC1=CCCCC1 4578624 PCEAXJCWSKKROQ-UHFFFAOYSA-N 168.236 2.440 0 50 AEAA Cc1ccc(NC[C@H]2CCCN2)cc1 6658192 NCFACXDXEKYAOF-GFCCVEGCSA-N 190.290 2.159 0 50 AEAA in-vitro CN[C@@H](C)Cc1ccc(C)cc1 11596724 GAIWFPOJOHUEBL-JTQLQIEISA-N 163.264 2.145 0 50 AEAA in-vitro Cc1cccnc1C(F)(F)F 21985789 AOYVIESJJAWOAM-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro FC(F)(F)c1ccc2nccn2c1 32911320 NQIVIKBUQJRSQP-UHFFFAOYSA-N 186.136 2.353 0 50 AEAA in-vitro CC(C)N(C)CC(=O)c1ccccc1 34989672 CAIXDFPFWPNOKF-UHFFFAOYSA-N 191.274 2.210 0 50 AEAA C/C=C\C(=O)OCC/C=C/CC 85483028 KITGYVIOYOCIIE-CJNXLEEOSA-N 168.236 2.462 0 50 AEAA Clc1ncccc1C1=CCNCC1 669369662 FLKWJUQWNAJTNM-UHFFFAOYSA-N 194.665 2.112 0 50 AEAA CC(=O)c1cccc(F)c1 164731 HCEKGPAHZCYRBZ-UHFFFAOYSA-N 138.141 2.028 0 50 AEAA in-vitro CC(C)NC(=O)Oc1ccccc1F 399223 JPOSCVSTGMMOED-UHFFFAOYSA-N 197.209 2.323 0 50 AEAA Cc1cccc(N2CCCC2=O)c1 406415 XQAACMFZWHCPPN-UHFFFAOYSA-N 175.231 2.122 0 50 AEAA CC(=O)N(C)Cc1ccc(Cl)cc1 33359551 RGPBSGXDZOWWRE-UHFFFAOYSA-N 197.665 2.318 0 50 AEAA CNC(=O)OCc1ccc(Cl)cc1 39647292 IRDYVYXLTFZDBL-UHFFFAOYSA-N 199.637 2.196 0 50 AEAA O=C(O)C[C@H]1CCc2ccc(F)cc21 41206601 LHUYQQXFPZPNDL-MRVPVSSYSA-N 194.205 2.330 0 50 AEAA in-vitro CC(=O)N1C[C@@]2(C)CC=CC[C@@]2(C)C1 43761935 GGCYTOVFGYTEAA-TXEJJXNPSA-N 193.290 2.211 0 50 AEAA C[C@@H](F)CC(F)(F)F 59336390 DFLXFUYFWQZKGT-GSVOUGTGSA-N 130.084 2.297 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)C2 100014268 DTGKSKDOIYIVQL-XKSSXDPKSA-N 154.253 2.194 0 50 AEAA biogenic,in-vitro CC[C@H]1CCC(=O)C[C@H]1n1cccn1 725361567 OFTJCKQCFKZIHN-GXSJLCMTSA-N 192.262 2.203 0 50 AEAA O=C(O)C=Cc1cc(F)cc(F)c1 1857775759 MBAWRXICVNIUGY-UHFFFAOYSA-N 184.141 2.063 0 50 AEAA Clc1ncccc1Br 65256 HDYNIWBNWMFBDO-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA CC(C)CNC(=O)NC1CCCCC1 397060 KSXZTCUHMYITTO-UHFFFAOYSA-N 198.310 2.274 0 50 AEAA COc1ccc2[nH]ccc2c1C 403307 RISMXZVKSIWLMK-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA CC1(C)COC(Cc2ccccc2)=N1 1619113 GPBCTHQIXXYBHQ-UHFFFAOYSA-N 189.258 2.436 0 50 AEAA CC(C)C(C)(O)C(C)C 2563377 PLSMHHUFDLYURK-UHFFFAOYSA-N 130.231 2.049 0 50 AEAA endogenous,in-man Cc1nc2cc(C=O)ccc2s1 3167988 PONNYPGVGULWMI-UHFFFAOYSA-N 177.228 2.417 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)C2 100046356 DTGKSKDOIYIVQL-NRPADANISA-N 154.253 2.194 0 50 AEAA biogenic,in-vitro CC1=C[C@@H]2CCC3(OCCO3)[C@@H]2C1 104310986 BXRIITFRPUAUMM-VHSXEESVSA-N 180.247 2.106 0 50 AEAA NCCC12CCC(CC1)CC2 115052661 FCKJXJJCCXIWNR-UHFFFAOYSA-N 153.269 2.306 0 50 AEAA COC(=O)C(C)(C)c1ccsc1 140791923 KLAFTYDOLHBHFW-UHFFFAOYSA-N 184.260 2.199 0 50 AEAA CN[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C 169289704 CQCDYXIFOXRWDK-XHNCKOQMSA-N 153.269 2.031 0 50 AEAA Cc1[nH]c2c(Cl)ncnc2c1C 238479622 BOYSWHUWIKWEFX-UHFFFAOYSA-N 181.626 2.228 0 50 AEAA Cc1cnnc(-c2cccnc2)c1C 2356160243 JWCPNHVMUQKYBC-UHFFFAOYSA-N 185.230 2.155 0 50 AEAA O=C1CNc2cccc3cccc(c23)N1 401605 SUCPURPRHPKTLC-UHFFFAOYSA-N 198.225 2.204 0 50 AEAA in-vitro CC[C@@H]1CC[C@@]2(CCCO2)O1 897501 DCWKALWZHORJAO-RKDXNWHRSA-N 156.225 2.082 0 50 AEAA Fc1ccc([C@@H]2CNCCS2)cc1 2585750 HMTJELZUGFKLFU-JTQLQIEISA-N 197.278 2.203 0 50 AEAA in-vitro CC(C)=C[C@H]1[C@H](CN)C1(C)C 4645054 OTWNOSIGSIPAHN-IUCAKERBSA-N 153.269 2.184 0 50 AEAA C1=C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1 8100965 HECLRDQVFMWTQS-JXUBOQSCSA-N 132.206 2.385 0 50 AEAA Cc1cccc([C@H]2CCCNC2)c1 14628983 OHFNOQQJKQDEOT-LBPRGKRZSA-N 175.275 2.462 0 50 AEAA in-vitro c1ccc2c(N3CCC3)ccnc2c1 200095060 HXRSFSSFUREWIN-UHFFFAOYSA-N 184.242 2.445 0 50 AEAA C[C@]12[C@H]3[C@@H]4C[C@H]([C@H]31)[C@@H]1[C@@H]4[C@]12C 253595366 CLCGEAPRYLDBFV-YUUPWPORSA-N 146.233 2.154 0 50 AEAA Nc1ccc(F)cc1Cl 152883 XRAKCYJTJGTSMM-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA biogenic,in-vitro COC(=O)c1cc2c(F)cccc2[nH]1 4235041 JXXLBPLHQYAPLH-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro Nc1ccc(N2CCCC2)c(F)c1 4945545 NOTAKFXSHAJNDN-UHFFFAOYSA-N 180.226 2.008 0 50 AEAA in-vitro Nc1ccccc1-c1ccncc1 26897742 ODRIUFNOBKDEJX-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro Cc1ccc(-c2cc(C=O)on2)cc1 58520586 YPCDZALYMSPPKS-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA C[C@H](N)c1cc(Cl)ccc1F 78675677 ZZXFFISCWUZQPY-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA in-vitro OCC1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 100966528 NJKIJYKRBHGRME-NAKRPEOUSA-N 166.264 2.051 0 50 AEAA in-vitro COc1cc(Cl)c(N)cc1C 116322765 GQFBKYDJLDUZIV-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA in-vitro Oc1ccccc1C12CC(C1)C2 144608268 BXQMESVUGPOOLQ-UHFFFAOYSA-N 160.216 2.444 0 50 AEAA C[Si](C)(C)c1cccc(Cl)n1 169992913 HZVILOHLHGUUHU-UHFFFAOYSA-N 185.730 2.280 0 50 AEAA CNc1ccc(F)c2ncccc12 1875342652 BBAOCKFCJYXGIH-UHFFFAOYSA-N 176.194 2.416 0 50 AEAA NCc1cc2ccccc2s1 64943 WKYFWFHTABURGB-UHFFFAOYSA-N 163.245 2.360 0 50 AEAA in-vitro Cc1ccc(C(=O)O)c(C)c1C 2039974 HDIJZFORGDBEKL-UHFFFAOYSA-N 164.204 2.310 0 50 AEAA O=Cc1cc(F)c(F)c(F)c1F 2583413 UPJHEKIKCNDMEX-UHFFFAOYSA-N 178.084 2.056 0 50 AEAA CC(C)(C)C(=O)Nc1cccnc1 4352664 VQXVCVTZSTYIMG-UHFFFAOYSA-N 178.235 2.066 0 50 AEAA in-vitro Brc1cncc2[nH]ccc12 39239873 NZUWATDXQMWXMY-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro C[C@H]1C[C@@H](C)C[C@H](CN)C1 252464256 RDLFPXZUZARLIS-BRPSZJMVSA-N 141.258 2.017 0 50 AEAA O=C(O)c1ccc2cc(F)cnc2c1 253496153 MEKVNOXSXAETNK-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA Cc1cc(C)c(-c2nc[nH]n2)c(C)c1 725245930 NYHBCWDRJRCPJS-UHFFFAOYSA-N 187.246 2.397 0 50 AEAA CCN(CC)[C@H]1CC(=O)CC[C@@H]1C 725362965 XIFCXABPBMCDHE-ONGXEEELSA-N 183.295 2.086 0 50 AEAA Cc1noc(-c2ccccc2)c1C=O 158939 IZULDLZFUWWFHF-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA in-vitro Cc1ccc(-c2ccnc(N)n2)cc1 2567200 SEAVIOKUWQLSPU-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA in-vitro Cc1ccc(F)c(C=O)c1F 2574948 MXZXYEFIOADJMW-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA in-vitro C[C@H](O)[C@H](C)c1ccccc1 3136967 KDNYCTPSPZHJQF-IUCAKERBSA-N 150.221 2.171 0 50 AEAA Cc1cc(-c2ccccc2)[nH]n1 3832560 QHRSESMSOJZMCO-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro CCNCC1CCCCC1 10474762 XQWSLHIYGMOJHI-UHFFFAOYSA-N 141.258 2.176 0 50 AEAA COc1ccc2c(c1)CCC[C@H]2O 12481332 IVSJZMUJOFGIOR-LLVKDONJSA-N 178.231 2.065 0 50 AEAA in-vitro COC(Cc1cccc(C)c1)OC 44784111 YUQCSJRITDBZLT-UHFFFAOYSA-N 180.247 2.156 0 50 AEAA COC1=N[C@@]2(C)C[C@H]2C=CC=C1C 254396890 GYQAYTWQPLZJES-KOLCDFICSA-N 177.247 2.326 0 50 AEAA CC(C)c1cc(O)ccc1O 400150 HIGSPBFIOSHWQG-UHFFFAOYSA-N 152.193 2.221 0 50 AEAA endogenous,in-man Cc1cccc(C[C@H]2CCCN2)c1 3732329 UAEQLPGVHXUHDC-GFCCVEGCSA-N 175.275 2.290 0 50 AEAA in-vitro Cc1ccc(OC(C)C)c(N)c1 8702564 IRBXMIJEKMOSDP-UHFFFAOYSA-N 165.236 2.364 0 50 AEAA CC[C@H](CN)Cc1ccccc1 11975205 GGYONGNXNLXRAS-JTQLQIEISA-N 163.264 2.214 0 50 AEAA in-vitro Cc1cc(=O)c2c(C)ccc(C)c2[nH]1 17878196 JTVSWQVZPILKJO-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA in-vitro Nc1cc(C2CCCCC2)no1 34939707 VQZCMFOELVYEHV-UHFFFAOYSA-N 166.224 2.305 0 50 AEAA in-vitro CCOC(=O)[C@@H]1CCCCC1(F)F 40572002 VATHLMFXMIPDCA-ZETCQYMHSA-N 192.205 2.375 0 50 AEAA in-vitro Fc1cnc2[nH]ccc2c1Cl 44712701 YXRHIFORQJRTTA-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro Fc1ccc(Br)c(F)n1 44831690 GLWVPTDEVHPILQ-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro CSCCCCCCC(=O)O 196249606 NSJBWSPQSPXKLG-UHFFFAOYSA-N 176.281 2.385 0 50 AEAA in-vitro CCCC(=O)c1ccc(C(=O)O)s1 199199 JGGMTQFJCVUTKU-UHFFFAOYSA-N 198.243 2.429 0 50 AEAA CCC(=O)c1ccc(NC(C)=O)cc1 396358 JGCDYYAXNUYBHB-UHFFFAOYSA-N 191.230 2.238 0 50 AEAA CCCC[C@@H](CC)C(=O)OC 2584549 KICUISADAVMYCJ-MRVPVSSYSA-N 158.241 2.376 0 50 AEAA Cc1cc(Br)ncc1F 4235245 CYXOICAPNITIOW-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro S=c1ccscc1 4823198 PHTICVKXTBXWRX-UHFFFAOYSA-N 128.221 2.478 0 50 AEAA CCCC[C@@H]1OC(=O)C[C@@H]1C 5647278 WNVCMFHPRIBNCW-YUMQZZPRSA-N 156.225 2.128 0 50 AEAA endogenous,in-man Clc1ccc(-c2nc[nH]n2)cc1 6093344 HWGUIDNOUFWKEA-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA CCc1cc(C)cc(C=O)c1 40571428 FDXLWSISHOTIEN-UHFFFAOYSA-N 148.205 2.370 0 50 AEAA C[C@H]1CCN(C(=O)OC(C)(C)C)C1 84725909 JQXFBJIDTLTFNU-QMMMGPOBSA-N 185.267 2.263 0 50 AEAA in-vitro c1cnc(N[C@@H]2CCC[C@H]3C[C@@H]32)nc1 645383497 PLTBVCDFPCGYJU-LPEHRKFASA-N 189.262 2.077 0 50 AEAA Cc1oc2ccc(O)cc2c1C(=O)O 28374 PMQFCQKIRJLFAS-UHFFFAOYSA-N 192.170 2.145 0 50 AEAA biogenic,in-vitro O=Cc1ccc(F)c(Cl)c1F 2528384 PDBQQCWWJXDNJO-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro COc1cc(F)ccc1C 2568099 CXTIUQIZWCABPV-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro c1ccc2c(c1)CCCO2 6117222 VZWXIQHBIQLMPN-UHFFFAOYSA-N 134.178 2.012 0 50 AEAA in-vitro CC(C)(C(=O)O)c1ccccc1F 14000281 DCCIKELFJWXVFL-UHFFFAOYSA-N 182.194 2.188 0 50 AEAA in-vitro CCOc1cccc(F)c1F 16125703 AVOGLGBKOFOSBN-UHFFFAOYSA-N 158.147 2.364 0 50 AEAA in-vitro Nc1ccncc1NCc1ccccc1 40435355 SELGUEJXCMDJLV-UHFFFAOYSA-N 199.257 2.276 0 50 AEAA in-vitro COC(=O)c1cccc(F)c1Cl 47202271 NRTGZMADMOJUAV-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro COc1ccc2cc(F)ccc2n1 65337494 SIZUSOWUSDBAHW-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA in-vitro O=[S@](O)Cc1ccc(Cl)cc1 141632129 VMHBLCOVWRALQY-UHFFFAOYSA-N 190.651 2.062 0 50 AEAA O=C1O[C@H]2C=C[C@@]34CCCC[C@@]3(C2)[C@@H]14 216435795 CXNXNXXGGPRISM-GAIPPQHRSA-N 190.242 2.048 0 50 AEAA CC1(C(=O)O)C[C@@H]2CC[C@H](C1)S2 701919003 URBMKHBXNCRSQO-AVSFMBPQSA-N 186.276 2.135 0 50 AEAA Cc1ccc(N2CCCC2=O)cc1 50509 ORPHOKOVVUFNKE-UHFFFAOYSA-N 175.231 2.122 0 50 AEAA COc1cc(C)c(C(=O)O)c(C)c1 330110 GFWRERVOFRPXKB-UHFFFAOYSA-N 180.203 2.010 0 50 AEAA in-vitro C[P@@](=O)(O)OC1CCCCC1 6068355 SWYGLBJVTQMYSE-UHFFFAOYSA-N 178.168 2.151 0 50 AEAA in-vitro Clc1ccnc2ccoc12 39017272 JVRFEXMVMBMREK-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro Nc1ccc2c(c1)[C@@H]1C[C@H]3[C@@H]1[C@H]23 216332752 WYFZPGGLEUCMFR-LNFKQOIKSA-N 157.216 2.099 0 50 AEAA CC(C)(C)c1cnc(N)s1 39631 YPVUVTIITAMAPQ-UHFFFAOYSA-N 156.254 2.023 0 50 AEAA in-vitro O=Cc1c(F)cccc1Cl 151783 OACPOWYLLGHGCR-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro CC1(C)CC(=O)c2cc(O)ccc2O1 259439 UAXWPLCLDSMHRF-UHFFFAOYSA-N 192.214 2.136 0 50 AEAA biogenic,in-vitro Brc1ccccc1 900729 QARVLSVVCXYDNA-UHFFFAOYSA-N 157.010 2.449 0 50 AEAA in-vitro Sc1c[nH]c2ccccc12 2040477 LYFRUBQVZGVXPR-UHFFFAOYSA-N 149.218 2.457 0 50 AEAA in-vitro Cc1cc(OC[C@H]2CO2)ccc1Cl 5540548 KOAULXNFXYTHCI-VIFPVBQESA-N 198.649 2.426 0 50 AEAA C[C@@H]1CCCC(=O)[C@@H]1C 6030800 OZCVOEUWYVVVME-RNFRBKRXSA-N 126.199 2.012 0 50 AEAA in-vitro Cc1ccc2nc(N)sc2c1 8581442 DZWTXWPRWRLHIL-UHFFFAOYSA-N 164.233 2.187 0 50 AEAA in-vitro O=Cc1nc2[nH]ccc2cc1Cl 66054297 KQSYUIOGXLJFIY-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro C[C@@H]1CO[C@H]([C@H]2CC=CCC2)O1 4567055 LOMXZABWGGLGKI-UTLUCORTSA-N 168.236 2.104 0 50 AEAA CCNc1cc(F)cc(F)c1 19962007 BNBCNJSNRMAIGH-UHFFFAOYSA-N 157.163 2.397 0 50 AEAA Cc1nc(-c2ccccc2)oc1CN 26340290 VCAYHDQQJIEHNH-UHFFFAOYSA-N 188.230 2.109 0 50 AEAA in-vitro CC(=O)Nc1cccc(Cl)c1O 30834322 IQLBBNGPBGJWPY-UHFFFAOYSA-N 185.610 2.004 0 50 AEAA COC(=O)[C@@H]1CCCc2ccccc21 32760735 GBNNKNLJHYPKIG-LLVKDONJSA-N 190.242 2.280 0 50 AEAA in-vitro Oc1cccc(OCC2CC2)c1 36765560 MJQYPQNJNKPRNU-UHFFFAOYSA-N 164.204 2.181 0 50 AEAA Fc1cnc(F)c(C(F)(F)F)c1 238580572 CIAKVVTWFJPDGA-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA Cc1ccccc1/C=C/C(=O)O 334344 RSWBWHPZXKLUEX-VOTSOKGWSA-N 162.188 2.093 0 50 AEAA in-vitro CCNC(=O)Nc1ccc(C)cc1 396639 OOVXVHYLNJAOKN-UHFFFAOYSA-N 178.235 2.136 0 50 AEAA COc1ccc(OC)c(Cl)c1 1690026 QMXZSRVFIWACJH-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA in-vitro CC(C)[C@@H](O)C(C)(C)C 2165995 AXINNNJHLJWMTC-SSDOTTSWSA-N 130.231 2.049 0 50 AEAA in-vitro COc1ccc2ncsc2c1 2575840 AHOIGFLSEXUWNV-UHFFFAOYSA-N 165.217 2.305 0 50 AEAA in-vitro O=C(O)c1nsc(Cl)c1Cl 4254536 ZFEHQZVNKOESSZ-UHFFFAOYSA-N 198.030 2.148 0 50 AEAA in-vitro C[C@H]1CCCC/C1=C\C(=O)O 4528958 WVSXBGYIOYCXSA-DGUDBNDOSA-N 154.209 2.208 0 50 AEAA CC1(C)C[C@@]1(C(=O)O)c1ccccc1 19088136 LWXTZDYJBKYJNP-LBPRGKRZSA-N 190.242 2.439 0 50 AEAA in-vitro CSC1=NCc2ccccc2CN1 38874764 SKVUIOMPACTOIL-UHFFFAOYSA-N 192.287 2.009 0 50 AEAA N[C@H]1C[C@@H]1c1ccc(Cl)c(F)c1 43388978 LVNZCEIVEMZSLV-MUWHJKNJSA-N 185.629 2.294 0 50 AEAA in-vitro O=CNc1cccc(F)c1Cl 71864430 UJAZOJLAEONSQS-UHFFFAOYSA-N 173.574 2.047 0 50 AEAA in-vitro Cc1n[nH]c2c1[C@@H]1[C@@H](C2)C1(C)C 101658032 BXPXTOORXLMQOD-MUWHJKNJSA-N 162.236 2.014 0 50 AEAA O=C1C[C@@H]2CC[C@@H]3CC[C@@H]1[C@H]23 216331610 XEVIFVDDUHEJAP-VEVYYDQMSA-N 150.221 2.012 0 50 AEAA O[C@@H]1CCCC[C@@H]1[C@H]1CCCC[C@H]1O 238716995 YHGWPWYUVDZVEX-DDHJBXDOSA-N 198.306 2.089 0 50 AEAA O[C@@H]1CC[C@]23C=CC[C@@H]2CC[C@H]13 257356077 FOLJGQZJOTUTOE-GWOFURMSSA-N 164.248 2.114 0 50 AEAA COc1ccc(C(C)=O)c(OC)c1C 1583289 CVPFWMAVEHZREC-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA COc1ccccc1C 1693358 DTFKRVXLBCAIOZ-UHFFFAOYSA-N 122.167 2.004 0 50 AEAA endogenous,in-man CCOc1ccc(C(C)=O)c(O)c1C 2563928 JZJNFRYRYWLJBP-UHFFFAOYSA-N 194.230 2.302 0 50 AEAA CCOc1cc2c(cc1C=O)CCC2 4384414 DGWSPLWUFBLCPY-UHFFFAOYSA-N 190.242 2.387 0 50 AEAA in-vitro C[C@H](N)c1ccc2c(c1)C[C@@H](C)O2 6523835 CVNWHOLBLSNSPO-SFYZADRCSA-N 177.247 2.030 0 50 AEAA in-vitro Oc1ccc(OC(F)(F)F)c(F)c1 12359205 UTFSPWRTXCDUIJ-UHFFFAOYSA-N 196.099 2.430 0 50 AEAA in-vitro CC(=O)c1cccc2cc[nH]c12 34152125 BJFCCDMOVSQLQF-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA in-vitro C[C@@H]1NCC[C@H]1c1ccccc1 51953890 JZLQMGWQLRCDIE-GXSJLCMTSA-N 161.248 2.152 0 50 AEAA in-vitro COc1nccc(Cl)c1Cl 88189875 USDBEXKZBIATLW-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA CCN1CCCc2ccc(OC)cc21 139675315 MXTVDFNJBCVQDR-UHFFFAOYSA-N 191.274 2.468 0 50 AEAA Nc1cccc(Cl)c1-c1cn[nH]c1 228984464 HTALEAFIXDWJQD-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA CC(=O)c1c(C)cc(F)cc1F 263623702 JWQMPNJEDBFFBB-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA FC1(F)CC[C@@H](Cn2ccnc2)C1 300861149 KQUJJRJFJGAVGP-MRVPVSSYSA-N 186.205 2.319 0 50 AEAA Cc1sc2ccccc2[n+]1C 101129 QBQDROYKEQDPRX-UHFFFAOYSA-N 164.253 2.034 0 50 AEAA in-vitro Clc1ccncc1Br 331843 QADXKWUCCGPQNR-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro Nc1cc(Br)ccc1F 2243118 ADWKOCXRCRSMLQ-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro COc1c(F)cc(C=O)cc1Cl 2527786 HILNMKBXNYUXIJ-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA in-vitro Nc1ccc(C(F)(F)F)c(F)c1 2556414 CRRVZRDISHOQQL-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro N[C@@H]1CCc2c(Cl)cccc21 8699610 AAXBDGLLOGVNDN-SECBINFHSA-N 167.639 2.286 0 50 AEAA in-vitro O=Cc1ccc([C@H]2CCCO2)s1 19089945 MGOHCQMJKSEIMM-MRVPVSSYSA-N 182.244 2.412 0 50 AEAA in-vitro Nc1nc(Cl)nc2ccc(F)cc12 26899452 IOIRCNIDSMQRAL-UHFFFAOYSA-N 197.600 2.005 0 50 AEAA COC(=O)Cc1c(C)cc(C)cc1C 34079594 SOZFJDHOYOEDBF-UHFFFAOYSA-N 192.258 2.327 0 50 AEAA OCc1cccc2c1CCCC2 34588113 QLXUVXUSWPMMLY-UHFFFAOYSA-N 162.232 2.058 0 50 AEAA in-vitro COc1ccc(C(F)(F)F)c(O)c1 34768518 RRHXUHOVPBIAOU-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro C[C@@H]1CNC(=S)Nc2ccccc21 71773225 UAXBMQBUEBAKIU-SSDOTTSWSA-N 192.287 2.090 0 50 AEAA OCc1ccc2c(Cl)nccc2c1 95616423 HCOJGQPHKNLLHB-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA COc1cc(O)c(F)cc1Cl 230826615 RHLVMODEYHTNJD-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA CCC[C@@H](N)[C@]1(O)CCC(C)(C)C1 958528291 PZSDZSUBKWTTMK-KOLCDFICSA-N 185.311 2.055 0 50 AEAA Cc1cc(Cl)ccc1C(=O)O 160567 XXFKOBGFMUIWDH-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro CC[C@H](C)CC(C)=O 1716800 XUPXMIAWKPTZLZ-LURJTMIESA-N 114.188 2.012 0 50 AEAA in-vitro COc1ccc(C)cc1F 2528045 FOVXANGOLMXKES-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro Cc1cccc(CNC(C)C)c1 15635637 VYALSSNVODXUNL-UHFFFAOYSA-N 163.264 2.493 0 50 AEAA OCc1cccc(C2CC2)c1 16947877 CKRWAEYTNKJGNF-UHFFFAOYSA-N 148.205 2.056 0 50 AEAA in-vitro CC[C@H]1CNc2ccccc2O1 19769946 FGGVUMQQASDBJD-QMMMGPOBSA-N 163.220 2.270 0 50 AEAA Clc1ccc(N2CCOCC2)cc1 26898292 KDWPYZPZUPWJGB-UHFFFAOYSA-N 197.665 2.177 0 50 AEAA in-vitro Cc1cc(N)ccc1OC(F)(F)F 39018059 XUHCPLRDLVPBFX-UHFFFAOYSA-N 191.152 2.476 0 50 AEAA in-vitro CCN(CC)Cc1cccc(O)c1 62183981 ORYMNFIEKDSDEM-UHFFFAOYSA-N 179.263 2.234 0 50 AEAA O=C(O)c1ccc(Cl)cc1S 62787842 UYVLVRVQXGNHFU-UHFFFAOYSA-N 188.635 2.327 0 50 AEAA CSc1nc(Cl)nc2[nH]ccc12 115046299 ICRQADQROKOHKH-UHFFFAOYSA-N 199.666 2.333 0 50 AEAA OCc1cscc1C1CC1 156709031 CZZIEILFEBJQRZ-UHFFFAOYSA-N 154.234 2.118 0 50 AEAA Cc1ccc2c(c1)c(C=O)cn2C 1304647 BDHIBJIGOOTZMS-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro CC(C)(C)OC(=O)N1CCCCC1 2389378 RQCNHUCCQJMSRG-UHFFFAOYSA-N 185.267 2.407 0 50 AEAA in-vitro CC(C)c1ccc(CC(=O)O)cc1 2390060 RERBQXVRXYCGLT-UHFFFAOYSA-N 178.231 2.437 0 50 AEAA in-vitro CCCCSc1nnc(N)s1 2802581 BTZYSJIUOKOHOS-UHFFFAOYSA-N 189.309 2.013 0 50 AEAA in-vitro O=C(O)[C@H]1CCC=CCCC1 3850318 KXJSFMMHUAFBLF-QMMMGPOBSA-N 154.209 2.208 0 50 AEAA Cc1cc(S)n(-c2ccccc2)n1 5612146 DRHCBNWNYXWHNN-UHFFFAOYSA-N 190.271 2.469 0 50 AEAA CC(=O)c1ccc2nc(N)sc2c1 15953408 OKAQYTQTHTXQQH-UHFFFAOYSA-N 192.243 2.081 0 50 AEAA in-vitro CCOc1ccc(O)cc1Cl 34120360 WUCUVINNJNRVRH-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA in-vitro CCN1CC[C@H](c2ccccc2)C1 34530003 XUCZDTFVTCPVRK-LBPRGKRZSA-N 175.275 2.496 0 50 AEAA O=C(O)C12CCC(F)(CC1)CC2 39281994 CCOTVPAWNHYJSJ-UHFFFAOYSA-N 172.199 2.134 0 50 AEAA FC1(F)CNCC[C@@H]1c1ccccc1 85345098 BAECOYBHZORNIT-SNVBAGLBSA-N 197.228 2.399 0 50 AEAA F[C@H]1CC[C@H](NC2CCCC2)C1 307717336 JKHLJTCBVPHXCB-WPRPVWTQSA-N 171.259 2.409 0 50 AEAA Cc1cccc(C)c1OC[C@H](C)N 57062 VLPIATFUUWWMKC-JTQLQIEISA-N 179.263 2.029 0 50 AEAA biogenic,fda COC(=O)Nc1cc(C)ccc1C 396508 LOHDIZCKJWYLIX-UHFFFAOYSA-N 179.219 2.482 0 50 AEAA Cc1cc(C)c(CC(=O)O)cc1C 3750720 NGJKVDNPUSPLQE-UHFFFAOYSA-N 178.231 2.239 0 50 AEAA in-vitro Cc1cccc(Cl)c1CN 5218660 WPQIAYXZZULKMV-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA Cc1cc(C2CC2)cc(CCCO)n1 15782010 GLBPVXSUBOWGOH-UHFFFAOYSA-N 191.274 2.192 0 50 AEAA CO[C@@H]1CCC[C@@H]2[C@H](C)[C@]12C 216361677 OFORFRANHRGUFV-JLIMGVALSA-N 154.253 2.458 0 50 AEAA O=Cc1cccc2ncccc12 241387 BNEVFKZLYCGDFG-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro O=C(NCc1ccco1)C1CCCC1 5677019 DAJRISZCLDSLGA-UHFFFAOYSA-N 193.246 2.086 0 50 AEAA Cc1ccc([S@](C)(=N)=O)cc1 12433156 XOMQMMJNWFJFBZ-LLVKDONJSA-N 169.249 2.030 0 50 AEAA Cc1c(C(=O)O)n(C)c2ccccc12 19093223 GUAVXCSZSKSTBL-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA in-vitro COc1ccc2c(c1)C(=O)C[C@H](C)O2 35741178 QBYBZYUKOJDBQG-ZETCQYMHSA-N 192.214 2.049 0 50 AEAA O[C@H]1CC/C=C/CC/C=C\CC[C@H]1O 38609849 BHYILZSOXKSYCF-FJLUDILZSA-N 196.290 2.175 0 50 AEAA CC(=O)Oc1ccc(C)c(F)c1 83261100 GXQCLFMLNUDFHF-UHFFFAOYSA-N 168.167 2.059 0 50 AEAA CC(=O)c1ccn(C)c1C(F)F 96395174 ZEGNQXLXSTZKPJ-UHFFFAOYSA-N 173.162 2.165 0 50 AEAA Clc1cnc(N2CCCCC2)cn1 238556056 BYQGFEQLTAWCNA-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA CC(C)N(C)[C@H]1CC(=O)CCC1(C)C 725358944 CRAIPNQGWQZGSJ-NSHDSACASA-N 197.322 2.474 0 50 AEAA O=C(NC1CCCCC1)N1CCCC1 1567185 JCQNCITYQIFQMR-UHFFFAOYSA-N 196.294 2.125 0 50 AEAA CO[C@@](C)(C(C)=O)c1ccccc1 3132820 AZHDCBGTABNQQV-NSHDSACASA-N 178.231 2.137 0 50 AEAA C1SCSCS1 3860808 LORRLQMLLQLPSJ-UHFFFAOYSA-N 138.282 2.072 0 50 AEAA endogenous,in-man Nc1nc2cc(Cl)ccc2o1 8614810 YGCODSQDUUUKIV-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA world C[C@H](N)Cc1cccc(Cl)c1 11596635 ORWQJKNRYUIFJU-ZETCQYMHSA-N 169.655 2.230 0 50 AEAA in-vitro COc1ccc2occ(C(=O)O)c2c1 11666535 YQUJKKPVLBKITF-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA in-vitro C[C@@H]1C(=O)CC[C@@H]2CC[C@@H]21 71785523 IJCQUQNFCBLKQK-BIIVOSGPSA-N 138.210 2.012 0 50 AEAA Fc1ccc(OCC2CC2)nc1 74934331 YXNAPJMPQRICQG-UHFFFAOYSA-N 167.183 2.010 0 50 AEAA in-vitro CC(C)N(C(C)C)[C@H]1CC[C@H](C)NC1 669382237 JKSAATCXUDHZEM-RYUDHWBXSA-N 198.354 2.246 0 50 AEAA Cc1ccc2sc(N)nc2c1C 8889 ZAJVZJPXCSIEQP-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA Cc1c(F)c(F)cc(C(=O)O)c1F 2540004 CISXRFRLKWCFJS-UHFFFAOYSA-N 190.120 2.111 0 50 AEAA in-vitro COc1cc(Cl)ccc1C=O 34172668 IVBZHFWJBYTRNG-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CC1(C)CC(=O)Nc2ccccc21 34248721 HMOBRUPKXAKFHS-UHFFFAOYSA-N 175.231 2.306 0 50 AEAA in-vitro C[C@H]1CC2(CCCCC2)C(=O)O1 71773389 SLXVWENSSMKDLW-QMMMGPOBSA-N 168.236 2.272 0 50 AEAA Nc1cc2[nH]ccc2cc1Cl 74336972 FWJATZRBJBLXRJ-UHFFFAOYSA-N 166.611 2.404 0 50 AEAA in-vitro Clc1cn2ccnc2c(Cl)n1 95911148 YVLSJHVPWXSKFE-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro C[C@H](N)[C@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31 245309407 CRBXGHPKJQFTOK-KUYXLPFXSA-N 179.307 2.406 0 50 AEAA CC(C)(C)CC1CC(CN)C1 1875273562 KGCAVTZVINIFTQ-UHFFFAOYSA-N 155.285 2.408 0 50 AEAA Cc1ccc(-c2nnc(N)s2)cc1 39838 ZLDPCNCAFSBFCX-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro O=Cc1cccn1-c1ccccc1F 1404881 OZPMLPOKUHSRIC-UHFFFAOYSA-N 189.189 2.429 0 50 AEAA in-vitro C[C@@H](N)Cc1ccc2c(c1)CCC2 3651180 QYVNZHBQYJRLEX-SECBINFHSA-N 175.275 2.065 0 50 AEAA in-vitro CCNCc1ccccc1Cl 8227313 QWMNTOVGKJAROU-UHFFFAOYSA-N 169.655 2.450 0 50 AEAA in-vitro Clc1cnc2cc[nH]c2c1 14401120 UWROBKHIEKWFAJ-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro O=C(O)/C(Cl)=C\c1ccccc1 33846515 IWZNLKUVIIFUOG-SOFGYWHQSA-N 182.606 2.351 0 50 AEAA CN1CCCC[C@H]1[C@@H]1CCCCCN1 39706222 FOKUOISMVYSDEI-RYUDHWBXSA-N 196.338 2.003 0 50 AEAA in-vitro C[C@@H]1CCC[C@H](C(F)(F)F)N1 70632653 ZAKCFTLJCCJOLA-PHDIDXHHSA-N 167.174 2.079 0 50 AEAA Cc1ccc(N)c2cccnc12 280102 PILPIITVELSUBH-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro C[C@@H](N)Cc1ccc2cc[nH]c2c1 2015705 QCFIFKAOUKPFPU-MRVPVSSYSA-N 174.247 2.058 0 50 AEAA in-vitro N#CNC12CC3CC(CC(C3)C1)C2 2379538 UQYYBDRECPZRSP-UHFFFAOYSA-N 176.263 2.026 0 50 AEAA in-vitro CCc1cccc2sc(N)nc12 2455728 FRKFDZPYMJEDMA-UHFFFAOYSA-N 178.260 2.441 0 50 AEAA in-vitro CCCC[C@H]1OC(=O)C[C@H]1C 5514846 WNVCMFHPRIBNCW-HTQZYQBOSA-N 156.225 2.128 0 50 AEAA endogenous,in-man O=C(O)Cc1cccc(C(F)F)c1 44375574 KDYGLVQGRMDQBI-UHFFFAOYSA-N 186.157 2.251 0 50 AEAA O=C(O)C1C23CC=CCC12CC=CC3 45027847 ACZDUHCCUYHFCA-UHFFFAOYSA-N 190.242 2.374 0 50 AEAA CCOC(=O)c1cc(CC)sc1N 148105 WJZCEFNVWQJNQI-UHFFFAOYSA-N 199.275 2.069 0 50 AEAA CNc1ccccc1Br 1578068 SMVIAQFTVWDWDS-UHFFFAOYSA-N 186.052 2.491 0 50 AEAA in-vitro CCO[C@@H]1CC[C@H](O)[C@@H]2CCCC[C@@H]12 19878005 DWEQNXAAGHLGJK-WISYIIOYSA-N 198.306 2.353 0 50 AEAA OCc1cnc(-c2ccccc2)s1 20216504 RTGLBURQTRPWRA-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA in-vitro CC1=CCCC[C@@H]1[C@H](C)O 45070289 DEDPOHJSMVSIGS-IUCAKERBSA-N 140.226 2.114 0 50 AEAA C[Si](C)(C)C/C=C/O 170154441 JKKTXDCTGMUFBS-SNAWJCMRSA-N 130.263 2.396 0 50 AEAA CCCOc1c(F)ccc(O)c1F 261493994 NKPSOMWAHSQETB-UHFFFAOYSA-N 188.173 2.459 0 50 AEAA N[C@H](C1CC1)C1(O)CCCCCCC1 958527478 ACMGVHCBENCVOR-LLVKDONJSA-N 197.322 2.199 0 50 AEAA Clc1ccc2c(c1)CCN2 153930 YMCIVAPEOZDEGH-UHFFFAOYSA-N 153.612 2.308 0 50 AEAA in-vitro Cc1cc(C)n(C)c2cccc(=O)c1-2 390944 VIRHCXHYQRAUPK-UHFFFAOYSA-N 187.242 2.107 0 50 AEAA C=Cc1cncc(C)c1 1435983 WIAMCQRXSYEGRS-UHFFFAOYSA-N 119.167 2.033 0 50 AEAA in-vitro Nc1cccc2cc(O)ccc12 1672948 FSBRKZMSECKELY-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA COc1c(C)cc(C=O)c(C)c1C 3847643 RMFKBXSYAGJVQR-UHFFFAOYSA-N 178.231 2.433 0 50 AEAA CCC(=O)C[C@H](C)CC 3875754 PSBKJPTZCVYXSD-SSDOTTSWSA-N 128.215 2.402 0 50 AEAA Clc1nc(-c2ccccc2)no1 12899483 MOJYPXFSJLVCRN-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA in-vitro CCOC(=O)/C=C/c1ccc(C)o1 34540707 WEHPOIVUNXIWGU-VOTSOKGWSA-N 180.203 2.164 0 50 AEAA Clc1ccc(C2CC2)nn1 54930893 ACJSHZDZIPOAFQ-UHFFFAOYSA-N 154.600 2.007 0 50 AEAA in-vitro Br/C=C\c1ccccn1 59129802 LYAQLPATOYFNDD-PLNGDYQASA-N 184.036 2.447 0 50 AEAA COC(=O)c1cccc2ccncc12 82767278 QHXHWOJLSCPSKV-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro CC(=O)c1ncc(Cl)cc1C 95763796 ZIROULDUQCUOHA-UHFFFAOYSA-N 169.611 2.246 0 50 AEAA in-vitro Oc1ccc(OC2CCC2)cc1 144313530 JMPKALGPOJXWQP-UHFFFAOYSA-N 164.204 2.324 0 50 AEAA C=CC(=O)N[C@H](C)[C@@]12CCCC[C@@H]1C2 709246808 OKHGXPSPWHUTCW-FOGDFJRCSA-N 193.290 2.257 0 50 AEAA O=C(O)CCn1ccc2ccccc21 179924 OSWNOVFZARRSKM-UHFFFAOYSA-N 189.214 2.116 0 50 AEAA COC(=O)[C@H](C)Sc1ccccc1 396307 QRANRVOUOAPAEV-QMMMGPOBSA-N 196.271 2.340 0 50 AEAA CC(C)CCC[C@H](C)O 1701838 FCOUHTHQYOMLJT-QMMMGPOBSA-N 130.231 2.194 0 50 AEAA Oc1cccc2c1CC=CC2 1714644 OAHLLHJOPUWLKW-UHFFFAOYSA-N 146.189 2.047 0 50 AEAA in-vitro CC(C)OC(=O)Cc1ccccc1 1849853 SSMBXPJYHMZLOJ-UHFFFAOYSA-N 178.231 2.181 0 50 AEAA endogenous,in-man CC/C=C/C/C=C/CCO 2002297 PICGPEBVZGCYBV-FZWLCVONSA-N 140.226 2.281 0 50 AEAA Cc1ccc(CC(C)(C)O)cc1 2571342 LABNAHQUILHURR-UHFFFAOYSA-N 164.248 2.308 0 50 AEAA O=C(NC1CC1)c1ccc(Cl)cc1 5894278 IKEOHQKJEPBWLC-UHFFFAOYSA-N 195.649 2.232 0 50 AEAA C[C@@H]1CO[C@@H](/C=C/c2ccccc2)O1 12341562 MQLAQZSLFAOEAK-IOJZVYEBSA-N 190.242 2.461 0 50 AEAA O=C1CCCc2c(F)cccc21 16083124 ALVLPJZOYNSRRX-UHFFFAOYSA-N 164.179 2.345 0 50 AEAA Nc1nc2cc(F)c(Cl)cc2o1 62520458 RTHDLWJUOJEKRM-UHFFFAOYSA-N 186.573 2.203 0 50 AEAA CCCOc1c(C)cccc1N 85476949 UIDMXIXPGUECOY-UHFFFAOYSA-N 165.236 2.366 0 50 AEAA in-vitro Cc1cc2ccc(F)cc2oc1=O 1690110808 AVDGGPQCRKHIHT-UHFFFAOYSA-N 178.162 2.241 0 50 AEAA Nc1ccc2c(c1)Cc1cc(N)ccc1-2 248774 SNCJAJRILVFXAE-UHFFFAOYSA-N 196.253 2.422 0 50 AEAA in-vitro Cc1cnc(NC(=O)C2CCC2)s1 253471 VCKNRPVOHXBMAF-UHFFFAOYSA-N 196.275 2.190 0 50 AEAA COc1cc(C(C)=O)c(OC)cc1C 2530977 SVRFSXJNHLDZGD-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA CC[C@H](C)OC(=O)c1ccc(O)cc1 5651408 ZUOTXZHOGPQFIU-QMMMGPOBSA-N 194.230 2.348 0 50 AEAA in-vitro CCCOc1cc(C)ccc1N 14629687 VMVPRSFHXUPUEM-UHFFFAOYSA-N 165.236 2.366 0 50 AEAA in-vitro CC(=O)c1cc2ccccn2c1 19088094 YUQPUNMMDJWKAK-UHFFFAOYSA-N 159.188 2.142 0 50 AEAA in-vitro CC(C)n1ccnc1Br 58520771 LVAQXLDPMMNMRH-UHFFFAOYSA-N 189.056 2.227 0 50 AEAA in-vitro CC(C)(C)CCCN1CCC[C@H](O)C1 225449417 QSMFTCDEHXVHCE-NSHDSACASA-N 199.338 2.269 0 50 AEAA O=C(O)c1cc2cc(Cl)ccn2c1 238638332 QKAVWEJMOAZMHX-UHFFFAOYSA-N 195.605 2.291 0 50 AEAA CC(C)CO[C@H]1CC(=O)CC[C@H]1C 725359596 DSWFIYMFTGLYCT-KOLCDFICSA-N 184.279 2.417 0 50 AEAA CC(C)=C[C@H]1[C@@H](CO)C1(C)C 1656183 HIPIENNKVJCMAP-DTWKUNHWSA-N 154.253 2.217 0 50 AEAA biogenic,in-vitro Cc1cc(OCCO)ccc1Cl 1732296 ZQGKWFAIEHHYGU-UHFFFAOYSA-N 186.638 2.020 0 50 AEAA in-vitro Cc1nc(Cl)ccc1F 2539926 ICSRNKKGNHKSJH-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro Cc1coc2c1C(=O)C[C@@H](C)C2 4098382 SMUXTLISYBPIAU-ZCFIWIBFSA-N 164.204 2.353 0 50 AEAA in-vitro Cc1ccc2ncc(C(=O)O)cc2c1 26475174 XILGKXKKWQIQNQ-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro CCN(CC)Cc1ccc(O)cc1 34273269 MAFHOFLRHFJFSE-UHFFFAOYSA-N 179.263 2.234 0 50 AEAA COc1cccc(F)c1S 40571940 YBPHHFGWYCYAAB-UHFFFAOYSA-N 158.197 2.123 0 50 AEAA Cn1c(=O)[nH]c2c3ccccc3ccc21 71773046 XCAWHSMLSCRUMS-UHFFFAOYSA-N 198.225 2.020 0 50 AEAA C=Cc1cc(C)ccc1C=O 198639103 AEDOBPDTRHMYIK-UHFFFAOYSA-N 146.189 2.451 0 50 AEAA C[C@@H]1[C@H](CN)C[C@H]2C[C@H]1C2(C)C 253612749 MUOITVAMHSVXLO-XFWSIPNHSA-N 167.296 2.263 0 50 AEAA Fc1ccc(Nc2cn[nH]c2)cc1 536949894 HFPYMJNLKPFKBT-UHFFFAOYSA-N 177.182 2.292 0 50 AEAA COc1ccc(-c2csnn2)cc1 106799 LQNFBURSZLZVSI-UHFFFAOYSA-N 192.243 2.214 0 50 AEAA O=C(O)c1cc(-c2ccccc2)no1 167630 YGTFDJRCCBKLDM-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro CC(C)(O)c1cccc(F)c1 1760200 HJYNFYSNULPWRA-UHFFFAOYSA-N 154.184 2.053 0 50 AEAA in-vitro CCOC(=O)c1cc(C)nc(Cl)c1 12359483 UMAAIDIASQFLTF-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro COC(=O)c1sccc1Cl 82005 ZWKYYONTMGVPSP-UHFFFAOYSA-N 176.624 2.188 0 50 AEAA in-vitro COC(=O)c1cc2ccccc2cn1 132552 ZBCGBIZQNMVMPC-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vivo CCCC(=O)NCCc1ccccc1 270695 ZIOZMZMOOGVIFG-UHFFFAOYSA-N 191.274 2.145 0 50 AEAA CC[C@@H](O)c1ccccc1 1481898 DYUQAZSOFZSPHD-SECBINFHSA-N 136.194 2.130 0 50 AEAA endogenous,in-man C[C@H]1CC[C@@H](C)C1 2036128 XAZKFISIRYLAEE-KNVOCYPGSA-N 98.189 2.443 0 50 AEAA Clc1cccc([C@@H]2CO2)c1 2559003 YVMKRPGFBQGEBF-QMMMGPOBSA-N 154.596 2.411 0 50 AEAA in-vitro O=C(O)c1ncccc1-c1ccccc1 2598972 SJLPJJGKJSOUOR-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CC(C)(C)c1cn2cccnc2n1 4235098 QCKNMBVCXLZFHY-UHFFFAOYSA-N 175.235 2.027 0 50 AEAA in-vitro CC1(C)CC(=O)c2cc(N)ccc2O1 12647913 RLSGWLLNYBYPSZ-UHFFFAOYSA-N 191.230 2.013 0 50 AEAA in-vitro CC[C@@H]1N=C(C)[C@@H](C)S1 29786613 CSACPVARWHDAET-RNFRBKRXSA-N 143.255 2.319 0 50 AEAA endogenous,in-man CC1(C)CCC[C@@]1(C)C(=O)O 39204535 RCRXFUAPDZIXLS-VIFPVBQESA-N 156.225 2.287 0 50 AEAA O=C(O)c1ccc(Cl)c(Cl)n1 39471591 QOJNAEPFSUYAFL-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CCOc1cc(O)cc(Cl)c1 201334667 ZWMOVIBRNVOAAU-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA COc1cc(Cl)c(C)cc1N 145438 XBAPOWUMJRIKAV-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA in-vitro O=C(O)/C=C/c1cc(F)ccc1F 156045 XAWHCSKPALFWBI-DAFODLJHSA-N 184.141 2.063 0 50 AEAA in-vitro Oc1ccc(Br)cc1F 409378 RYVOZMPTISNBDB-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro CC(=O)O[C@@H]1CCCC[C@H]1C 410218 AKIIJALHGMKJEJ-VXNVDRBHSA-N 156.225 2.128 0 50 AEAA in-vitro CCc1c(C)[nH]c2c1C(=O)CCC2 1722746 RZUQNFAPFIHYCR-UHFFFAOYSA-N 177.247 2.405 0 50 AEAA in-vitro CCOC(=O)c1c(CC)[nH]c(C)c1C 2519445 RALUWRJVVAWHQK-UHFFFAOYSA-N 195.262 2.371 0 50 AEAA Cc1ccc(F)c(CN)c1Cl 2575005 YBTHUEGENCDRSW-UHFFFAOYSA-N 173.618 2.246 0 50 AEAA CCOC(=O)c1cccc(C(C)=O)c1 2580263 KHTGDCLCPJJWEY-UHFFFAOYSA-N 192.214 2.066 0 50 AEAA in-vitro CC1(C)C[C@@]1(CN)c1ccccc1 19088148 WOSHSQQCFZHNIW-GFCCVEGCSA-N 175.275 2.313 0 50 AEAA in-vitro CC[C@H](C)[C@H](C(=O)O)n1cccc1 22172251 PKQHKIWRQMZUHQ-DTWKUNHWSA-N 181.235 2.160 0 50 AEAA in-vitro COc1c(F)cc(N)cc1Cl 38529567 OUELVPNQPLAKHJ-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA Nc1cccc2c(Cl)ccnc12 39253225 GGVFMKZFUXGDMK-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC[C@]12C[C@H]1CCCC2=O 43214799 MXUQYFCVBGRLLS-APPZFPTMSA-N 138.210 2.156 0 50 AEAA Cc1ccc(CN)c(N2CCCC2)c1 51578546 ZGDWZVJGBUZLEV-UHFFFAOYSA-N 190.290 2.054 0 50 AEAA in-vitro CCc1ccc(OC)cc1 54962143 HDNRAPAFJLXKBV-UHFFFAOYSA-N 136.194 2.258 0 50 AEAA O=C1C[C@H]2C=C[C@H]1c1ccccc12 101036825 NHAOLWOGCMUCPT-KCJUWKMLSA-N 170.211 2.396 0 50 AEAA N[C@H]1C[C@H](c2cc(F)cc(F)c2)C1 242324426 ZBEHDEHDILIUCW-GVJMRKKJSA-N 183.201 2.170 0 50 AEAA CC[C@H]1CCC[C@@]1(C)C(=O)O 536955444 YIRGPSLDJHOWJT-IONNQARKSA-N 156.225 2.287 0 50 AEAA CC(=O)[C@H]1COc2cc(C)ccc2C1 675063666 JVOJCXRVYRUQHP-LLVKDONJSA-N 190.242 2.135 0 50 AEAA CCO[C@H]1CC(=O)CCC1(C)C 725360260 GZVMQCFCIMXOLK-VIFPVBQESA-N 170.252 2.171 0 50 AEAA O=C(O)c1ccccc1-n1cccc1 139049 GNWTWXOZRSBCOZ-UHFFFAOYSA-N 187.198 2.176 0 50 AEAA in-vitro OCCc1cccc(C(F)(F)F)c1 1675813 YDKIPCCKZKQMDT-UHFFFAOYSA-N 190.164 2.240 0 50 AEAA in-vitro c1ccc(CSc2ncn[nH]2)cc1 2601103 IQQYSQRJFHUASD-UHFFFAOYSA-N 191.259 2.097 0 50 AEAA C[C@H](N)/C=C/c1ccccc1 6019956 QPVUUOXSCVQZQG-FLOXNTQESA-N 147.221 2.047 0 50 AEAA COC(=O)N1C[C@]2(C)CCCC[C@@]12C 45069588 UKIJZVGBXDNOAT-WDEREUQCSA-N 197.278 2.407 0 50 AEAA CCC[C@](N)(C(C)=O)c1ccccc1 96027266 RTLYJQQUEHWQIG-LBPRGKRZSA-N 191.274 2.230 0 50 AEAA CC1[C@@H]2CCCC[C@@H]12 101002857 QLMJKZVSIFCPGU-YUMQZZPRSA-N 110.200 2.443 0 50 AEAA O=C(O)c1cc(CC2CCC2)c[nH]1 219532302 SBNSNOZGCXJGIH-UHFFFAOYSA-N 179.219 2.056 0 50 AEAA CC(C)c1cnc(F)c(C(=O)O)c1 238173910 HMLZUHGSHCQXMX-UHFFFAOYSA-N 183.182 2.042 0 50 AEAA CC(=O)S[C@H]1C[C@@H]2CC[C@H]1C2 394544 AKEZPHRQPYDGQV-VGMNWLOBSA-N 170.277 2.455 0 50 AEAA CCCC(=O)N(C)c1ccccc1 1687387 NGFPEEPVJGCERE-UHFFFAOYSA-N 177.247 2.450 0 50 AEAA in-vitro Cc1ccc(C[C@@H]2CCCN2)cc1 2582599 GEWCVCGRSMUACB-LBPRGKRZSA-N 175.275 2.290 0 50 AEAA in-vitro C[C@H](O)CC[C@@H](C)C[C@@H]1CCCO1 5532289 OABNYPIBVNFJKA-VWYCJHECSA-N 186.295 2.353 0 50 AEAA Cc1cnc(C)c(Br)c1 14982239 WQLGCLUHWCNWCG-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA CCOC(=O)[C@@H]1C(C)=C1[Si](C)(C)C 196105102 BGBMQGQGKNVNPV-MRVPVSSYSA-N 198.338 2.373 0 50 AEAA C=CC(=O)N[C@@H]1CC[C@@H](C)C[C@@H]1C 226182068 VYNBJLHRPUBNPL-KXUCPTDWSA-N 181.279 2.113 0 50 AEAA CN1C(=O)c2cccc3cccc1c23 189853 SQEZXFSADTVEQB-UHFFFAOYSA-N 183.210 2.430 0 50 AEAA C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C 4975264 VPTSZLVPZCTAHZ-KZVJFYERSA-N 153.269 2.016 0 50 AEAA Cc1ccc([C@@H]2CCNC2)cc1 15020854 ZHJRWNCIVYOGSJ-LLVKDONJSA-N 161.248 2.072 0 50 AEAA in-vitro CC(C)(C)c1ccc(C=O)cn1 20446567 QOZRGMFRRCQYGU-UHFFFAOYSA-N 163.220 2.192 0 50 AEAA in-vitro O=C(O)c1cc(S)ccc1Cl 34463634 KQMNSWRPVWLTKM-UHFFFAOYSA-N 188.635 2.327 0 50 AEAA in-vitro COC(=O)C1CCCCCC1 53715299 OEPSYCOSYPDSFV-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA in-vitro O=Cc1ncc(Cl)cc1Cl 77032000 DYQOVHGBRUEOMB-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro COC(=O)c1cc(F)c2[nH]ccc2c1 98177786 VONJGOKZTQSBNK-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA CC1(C)OCCN[C@H]1c1ccccc1 115882931 LFXBOBFIUVAOGT-NSHDSACASA-N 191.274 2.126 0 50 AEAA CCOC(=O)c1ccc(S)cc1 117124815 NBBWLOJCZSYDAD-UHFFFAOYSA-N 182.244 2.152 0 50 AEAA [N-]=[N+]=N[C@@H]1CCC=CCC[C@H]1O 144278237 XVSMHEMDSKGCNZ-HTQZYQBOSA-N 167.212 2.156 0 50 AEAA C[C@@]1(CN)CCCCC1(F)F 258586869 SUNHUPJLFOLFGP-ZETCQYMHSA-N 163.211 2.161 0 50 AEAA N[C@@]1(C(F)(F)F)CC2CCC1CC2 307286357 QUAMVPQDRPLRRA-RRQHEKLDSA-N 193.212 2.456 0 50 AEAA CC[n+]1ccc2ccccc2c1 1233047 OWGCDBAIDIALRR-UHFFFAOYSA-N 158.224 2.147 0 50 AEAA CC(C)O[C@@H](C(=O)O)c1ccccc1 1587623 JWSLLZBWSRRXGC-SNVBAGLBSA-N 194.230 2.237 0 50 AEAA in-vitro C[C@H]1C(=O)CCc2ccccc21 3860623 VGZQKUJGVYFKBP-MRVPVSSYSA-N 160.216 2.305 0 50 AEAA in-vitro CCC[C@](O)(CC)CC(C)=N 4759949 YTIBYPXKBVCSCU-SECBINFHSA-N 157.257 2.357 0 50 AEAA COc1ccc(C=O)c(Cl)c1 8231198 YWGKOEQZKMSICW-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CC[C@H]1CCC[C@H](C)N1C 15442222 YGHLDCUNOYNRFR-IUCAKERBSA-N 141.258 2.269 0 50 AEAA Cc1cc(F)ccc1S 20247138 ZEKNCCBACRDOAR-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA CN[C@H](C)C(=O)c1ccc(C)c(C)c1 41608706 IBZRXTVDTGVBIS-SNVBAGLBSA-N 191.274 2.094 0 50 AEAA in-vitro CCOC(=O)c1cc(Cl)c(C)cn1 95496168 YWSZVSFVKKLKOU-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro Cc1c(C=O)cc(Cl)cc1[N+](=O)[O-] 146431587 GOCFEBVPKXFWEZ-UHFFFAOYSA-N 199.593 2.369 0 50 AEAA CC[C@@H]1CCC(=O)C[C@H]1SC 725361983 OUXLCBZOPJANST-VXNVDRBHSA-N 172.293 2.497 0 50 AEAA C=CC(=O)NC1[C@@H](C)CCC[C@@H]1C 1120458758 AHJXAAXXSCACPA-IUCAKERBSA-N 181.279 2.113 0 50 AEAA COC(=O)c1scc(C)c1Cl 82009 BUFSIDWTJVUAER-UHFFFAOYSA-N 190.651 2.497 0 50 AEAA in-vitro COc1ccc(OC)c(C)c1 396074 IQISOVKPFBLQIQ-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA in-vitro Fc1cc(Cl)c2nc[nH]c2c1 79058111 KVPKVTIYSAMDTD-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NC1CC1 250999117 DHRCZOURPFGDAD-LPEHRKFASA-N 193.290 2.091 0 50 AEAA Cc1ccc2c(c1)C[C@H](C(=O)O)S2 257903563 ATODMKHRPLWSGL-SECBINFHSA-N 194.255 2.096 0 50 AEAA Nc1cc(Cl)cc2ncccc12 584907079 VTXJCCGBPKUEKY-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC1(C)CC(F)(F)CC[C@H]1N 1772717918 IMAPSEYJFXVMFW-ZCFIWIBFSA-N 163.211 2.159 0 50 AEAA Cc1cccc(C[C@@H]2CCCN2)c1 2582598 UAEQLPGVHXUHDC-LBPRGKRZSA-N 175.275 2.290 0 50 AEAA in-vitro CC(C)(C)NC(=O)C1CCCC1 5901083 PIMPUQYWPRRQOJ-UHFFFAOYSA-N 169.268 2.091 0 50 AEAA COc1c(Cl)cnc2[nH]ccc12 14401163 WMZGULOGDLMSBF-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro CCOC(=O)c1cc(F)ccc1C 21299627 YHLOQCFVXBQZIK-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA in-vitro CC[C@]1(C)CNc2ccccc2CN1 86918845 KUQHUOLKMIPODJ-GFCCVEGCSA-N 190.290 2.370 0 50 AEAA CCc1ccccc1N(C)N(C)C 96026696 AOKCXCNPUVODRK-UHFFFAOYSA-N 178.279 2.162 0 50 AEAA O=C(O)[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F 958717003 FDZWBXOJXZEZOZ-KVSKUHBBSA-N 190.189 2.143 0 50 AEAA CC(C)(C)n1nc(C2CC2)cc1C=O 1875390067 PRVHSTGATYYVPB-UHFFFAOYSA-N 192.262 2.328 0 50 AEAA CCN(CC)C(=O)c1ccccc1F 29735 IOVYXBLAGKVAGL-UHFFFAOYSA-N 195.237 2.308 0 50 AEAA in-vitro Cc1csc[n+]1Cc1ccccc1 2244244 ZPUMABDHCNLYSY-UHFFFAOYSA-N 190.291 2.392 0 50 AEAA in-vitro c1ccc(NC2CCOCC2)cc1 20523370 CLJVGDCRSDRHTR-UHFFFAOYSA-N 177.247 2.278 0 50 AEAA CC1(C)C[C@H](N)C(C)(C)C1 26507340 ROQHBVFBBCUFMZ-ZETCQYMHSA-N 141.258 2.160 0 50 AEAA in-vitro C[C@@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1 216407363 MRSGPOUTCALJOZ-HGNGGELXSA-N 176.215 2.121 0 50 AEAA in-vitro Cc1c(Cl)ccnc1F 238499035 PWYXXEZJJOFUML-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA O=C(O)CCCC(=O)c1ccccc1 132802 SHKWSBAVRQZYLE-UHFFFAOYSA-N 192.214 2.124 0 50 AEAA in-vitro CCC(CC)C(C)=O 2166537 GSNKRSKIWFBWEG-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA CC(=O)S[C@@H]1C[C@@H]2CC[C@H]1C2 3096244 AKEZPHRQPYDGQV-HRDYMLBCSA-N 170.277 2.455 0 50 AEAA Nc1cc(-c2cccc(Cl)c2)n[nH]1 4234690 HLKDVENNWRMMOS-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro CC(C)C[C@@H](C(=O)O)n1cccc1 12404603 CCIUIWFXXDCCOJ-VIFPVBQESA-N 181.235 2.160 0 50 AEAA biogenic,in-vitro Cc1cc(C)nc(Br)c1 12496086 IRTOCXBLUOPRFT-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro CCNCCOc1cc(C)cc(C)c1 19094246 WOUGKEOMYCTBFL-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro COCCN1CCC[C@@H]2CCCC[C@H]21 334152003 UMRSOSLEDUQYAD-NWDGAFQWSA-N 197.322 2.287 0 50 AEAA CNC(=S)Nc1c(C)cccc1C 53922 TUBKWJOKKMOSFH-UHFFFAOYSA-N 194.303 2.220 0 50 AEAA c1ncc(-c2ccsc2)cn1 334270 SMUZGJKUUBLEFK-UHFFFAOYSA-N 162.217 2.205 0 50 AEAA C1=CC[C@@H](C2OCCCO2)CC1 392631 VYNXFOANVUPPTN-SECBINFHSA-N 168.236 2.106 0 50 AEAA CCCCN(CCCC)CCCO 1693406 DMPODMBXLRMZSP-UHFFFAOYSA-N 187.327 2.271 0 50 AEAA in-vitro NCc1cc2cc(Cl)ccc2[nH]1 2576551 JPXQQXPBWCBYCW-UHFFFAOYSA-N 180.638 2.280 0 50 AEAA in-vitro COc1ccc([C@H](C)CC(=O)O)cc1 5674324 GTUSGMFEBAENPL-MRVPVSSYSA-N 194.230 2.273 0 50 AEAA in-vitro FC(F)c1ccncc1 32299474 XPNKTOPRNGWNCL-UHFFFAOYSA-N 129.109 2.019 0 50 AEAA in-vitro CC(C)(C)c1ccc(O)cn1 44121375 CARZUVRDJVVQOG-UHFFFAOYSA-N 151.209 2.085 0 50 AEAA in-vitro COC(=O)/C=C/c1cc(F)ccc1F 109123372 UWDJYEPPOANSLI-GORDUTHDSA-N 198.168 2.151 0 50 AEAA in-vitro NCC1CCc2ccccc2CC1 146241242 ODWKXKBJPNAYPI-UHFFFAOYSA-N 175.275 2.140 0 50 AEAA Cc1nc(Cl)nc(C)c1C 39238537 RGEZZAHULVFHET-UHFFFAOYSA-N 156.616 2.055 0 50 AEAA CC(C)P(CCN)C(C)C 43199408 QUVUVMRUSAKOPB-UHFFFAOYSA-N 161.229 2.244 0 50 AEAA Nc1ccc(F)c(F)c1Cl 67794642 UKKFELITTUIEND-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA CCC[C@H](NC)C(=O)c1ccccc1 71746283 WLIWIUNEJRETFX-NSHDSACASA-N 191.274 2.257 0 50 AEAA in-vitro CC(C)O[C@H]1CC(=O)CC[C@H]1C 725360202 GRZJKRHDBGBXGC-SCZZXKLOSA-N 170.252 2.169 0 50 AEAA CC1(C)CNc2ncccc2C1 1857783042 KUERSLCLLOPQEG-UHFFFAOYSA-N 162.236 2.076 0 50 AEAA O=C(CF)c1ccc(Cl)cc1 1559024 PYJRFTYRPATKFJ-UHFFFAOYSA-N 172.586 2.492 0 50 AEAA in-vitro Clc1cncc(Br)c1 2599049 BELDOPUBSLPBCQ-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro CNc1cc(Cl)c2c(c1)OCO2 12956322 ZOFGCCNYUYQEHZ-UHFFFAOYSA-N 185.610 2.110 0 50 AEAA Cc1c(C(=O)O)[nH]c2c(F)cccc12 21953359 ZKAOBZOWRSGANW-UHFFFAOYSA-N 193.177 2.314 0 50 AEAA in-vitro COc1cccc([C@@H](C)N(C)C)c1 34402092 KFKCIWQNLGOHOA-SECBINFHSA-N 179.263 2.318 0 50 AEAA CCOC(=O)c1ccc(F)cc1C 43503580 RLCFHMSCTWXLTQ-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA in-vitro Cc1c[nH]c2cc(C(=O)O)ccc12 45817284 NYOPDHGKWNANDV-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA CC1(C)CCC[C@H]1[C@@H]1CCNC1 86869621 HLACWAFJKNNXJV-ZJUUUORDSA-N 167.296 2.422 0 50 AEAA C1=C[C@@H]2[C@H]3C[C@@H]3[C@@H]1[C@@H]1CSC[C@H]21 100971908 MYTXITCCZAOBDG-SYWHDRQISA-N 178.300 2.418 0 50 AEAA COc1c(N)cc(F)cc1Cl 214118666 ZHZWBVMWFIJXNP-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA CCOC(C=C(C)C)OCC 404010 SFUKGEREDDIOED-UHFFFAOYSA-N 158.241 2.352 0 50 AEAA FC(F)(F)c1ccnc(Cl)n1 2159588 FZRBTBCCMVNZBD-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro C[C@@H]1CCO[C@@H]([C@H]2CC=CCC2)O1 4530949 ZDSGJKVTZYQEGZ-OUAUKWLOSA-N 182.263 2.494 0 50 AEAA CC(C)(C)OC(=O)NC1CCCC1 7610516 NMQHSIXSBOBXRL-UHFFFAOYSA-N 185.267 2.454 0 50 AEAA in-vitro Nc1c(C(F)(F)F)ccnc1Cl 11919470 KFMUXCNJJIWKRE-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro N[C@@H](c1cccc(F)c1)C(F)(F)F 30714956 AQLUZXCGYNIEGH-ZETCQYMHSA-N 193.143 2.388 0 50 AEAA in-vitro CN1CCO[C@@H]1c1ccccc1Cl 33856835 ABRMAEAKHOEJIN-SNVBAGLBSA-N 197.665 2.301 0 50 AEAA Cc1cccc(-c2ccn[nH]2)c1 42415033 NRWSHDHOQDSARY-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro CC1=C(C)C[C@@]2(C)C(=O)N[C@@]2(C)C1 45027692 OVRSONSDBLNKJJ-QWRGUYRKSA-N 179.263 2.011 0 50 AEAA Fc1c(Cl)cc2[nH]cnc2c1F 45238607 XDGXENBDHSXUGQ-UHFFFAOYSA-N 188.564 2.495 0 50 AEAA CCC(C)(F)F 68590981 IIADOUMJKYSCPM-UHFFFAOYSA-N 94.104 2.052 0 50 AEAA in-vitro Brc1cccc2c1COC2 95635411 SBASERJDRPYLCK-UHFFFAOYSA-N 199.047 2.479 0 50 AEAA in-vitro CCCCCn1ccsc1=N 102195773 IKNLJKAZMHDVJZ-UHFFFAOYSA-N 170.281 2.219 0 50 AEAA CC[C@@H]1Oc2c(C)cccc2C1=O 113208506 XQRVYLSZIAQOPD-VIFPVBQESA-N 176.215 2.349 0 50 AEAA c1cc(CNCc2ccoc2)co1 122207345 XVPFWGKCSZNLMQ-UHFFFAOYSA-N 177.203 2.162 0 50 AEAA CC(C)CNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 242964081 HKOPGLPHIFMKDB-GARJFASQSA-N 195.306 2.195 0 50 AEAA Cc1ccc2occc(=O)c2c1 57726 HTXQVFXXVXOLCF-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA biogenic,in-vitro CCC(=O)[C@H]1CCOC(C)(C)C1 501465 GZZHAALQRNEDQO-QMMMGPOBSA-N 170.252 2.171 0 50 AEAA in-vitro O[C@H]1CCC[C@@H]2CCCC[C@H]12 4368161 NDZOISQLWLWLEW-GUBZILKMSA-N 154.253 2.338 0 50 AEAA C[C@@H]1[C@@H](O)CC[C@@H]1C(C)(C)C 4765100 IFZDUWHLKKRFFZ-CIUDSAMLSA-N 156.269 2.440 0 50 AEAA Cc1ccc(C)c(OCC(=O)O)c1C 6189974 YINBWASSUBWPJJ-UHFFFAOYSA-N 194.230 2.075 0 50 AEAA in-vitro Cc1cc(C(F)(F)F)nc(Cl)n1 26439156 MHJYYMZHEQUQLJ-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA in-vitro Cc1cc(C=O)c(F)cc1F 35570449 LYSSOMVTHYLRAM-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA in-vitro CCN[C@H](C)C(=O)c1ccc(F)cc1 41609312 KBNVGQPMFGSPPT-MRVPVSSYSA-N 195.237 2.006 0 50 AEAA in-vitro Cc1nc(Cl)c2c(n1)CCCC2 42403536 PVACCUIMOFKWKB-UHFFFAOYSA-N 182.654 2.317 0 50 AEAA in-vitro N#CCCCc1ccc(C=O)cc1 196643422 IYAXMWCWBAUJSY-UHFFFAOYSA-N 173.215 2.345 0 50 AEAA Cc1cccc(CCC(=O)O)c1 2528074 VWXVTHDQAOAENP-UHFFFAOYSA-N 164.204 2.012 0 50 AEAA CC(C)(O)/C=C/c1ccccc1 3075577 AHTMRLFEKXDXJS-CMDGGOBGSA-N 162.232 2.471 0 50 AEAA Cc1ccc(C(C)C)cc1OCCN 4998651 PXSOMQWMMNYHCT-UHFFFAOYSA-N 193.290 2.456 0 50 AEAA in-vitro Nc1nc(Cc2ccccc2)cs1 11535708 FDUDPXVHCZKIOJ-UHFFFAOYSA-N 190.271 2.316 0 50 AEAA in-vitro Cc1ccnc(-c2ccccn2)c1 16363105 OHSRAWAUPZWNKY-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA OC1(C2CCCCC2)CC1 34445549 AOLOKLDPBPVGSF-UHFFFAOYSA-N 140.226 2.092 0 50 AEAA in-vitro C[C@H](N)c1csc(Cl)c1 75085239 SAQCVDJQOQOHIT-BYPYZUCNSA-N 161.657 2.421 0 50 AEAA O=C1N[C@H](c2ccccc2)CS1 118632162 FROGLEWKVOIXBM-QMMMGPOBSA-N 179.244 2.184 0 50 AEAA in-vitro CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21 238808792 BJLRAKFWOUAROE-LDMBFOFVSA-N 192.258 2.150 0 50 AEAA CCCCc1cnc(Cl)nc1 2525450 KLYDXQQVCFDVLW-UHFFFAOYSA-N 170.643 2.473 0 50 AEAA CC[C@H]1NCCc2sccc21 4218407 URYVPKBHQRLGHP-MRVPVSSYSA-N 167.277 2.345 0 50 AEAA in-vitro Nc1cc(Cl)ccc1-c1ccn[nH]1 4715373 HVRSBOGXTCMCGL-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro CC[C@@H]1N=C(C)[C@H](C)S1 29786608 CSACPVARWHDAET-NKWVEPMBSA-N 143.255 2.319 0 50 AEAA endogenous,in-man CC1=Nc2ccccc2CN1C 96027703 HSHPVKIJONVDMY-UHFFFAOYSA-N 160.220 2.182 0 50 AEAA O=Cc1cc(-c2cccs2)on1 158980 ICENILRKNUKRPB-UHFFFAOYSA-N 179.200 2.216 0 50 AEAA in-vitro CCCC[C@H](C)[C@H](C)O 1598498 SZERMVMTUUAYML-YUMQZZPRSA-N 130.231 2.194 0 50 AEAA in-vitro O[C@@H]1CCC[C@H]1c1ccccc1 1765796 GKYMKMKCZAPNTK-WDEREUQCSA-N 162.232 2.315 0 50 AEAA in-vitro Cc1ccc(OC2CCNCC2)cc1 2579330 FFFNUHGMXGAUFY-UHFFFAOYSA-N 191.274 2.126 0 50 AEAA in-vitro CCO[C@@H](C)OCC(C)C 5860572 YEKSEJHZJGHKBN-MRVPVSSYSA-N 146.230 2.042 0 50 AEAA CCNCCOc1ccccc1CC 19094165 ODFYFGVITYRCIX-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro CC(=O)c1c[nH]c2ncc(C)cc12 66054191 VOHMNQLBIOGYAS-UHFFFAOYSA-N 174.203 2.074 0 50 AEAA in-vitro CCOc1ccc([C@H]2C[C@@H]2N)cc1F 82530918 IMDPOLWCVTWFBR-SCZZXKLOSA-N 195.237 2.039 0 50 AEAA CCOC(=O)C1=C[C@H]2C=C[C@H]1CC2 197282154 GFQTZTQVDBODHC-IUCAKERBSA-N 178.231 2.072 0 50 AEAA Cc1nocc1CNC1CCCCC1 306371739 MJDDLQYDBQWDOS-UHFFFAOYSA-N 194.278 2.405 0 50 AEAA CC(C)(C)c1ccc(NN)cc1 153200 QPKCNTDHLKSHGT-UHFFFAOYSA-N 164.252 2.270 0 50 AEAA in-vitro N[C@@H](c1ccccc1)c1ccncc1 847172 DNIOUOCUBMTIDC-LBPRGKRZSA-N 184.242 2.130 0 50 AEAA CCC1CCC(=O)CC1 1577378 OKSDJGWHKXFVME-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro CC[C@@](C)(N)c1ccccc1 1686424 XTTQGFJZEYVZAP-SNVBAGLBSA-N 149.237 2.271 0 50 AEAA CC(C)PC(C)C 2559888 WDIIYWASEVHBBT-UHFFFAOYSA-N 118.160 2.482 0 50 AEAA CC(C)[C@@H](Oc1ccccc1)C(=O)O 11955504 SACSRILQPQYFIJ-SNVBAGLBSA-N 194.230 2.175 0 50 AEAA in-vitro CC[C@@H](C)Sc1ncc(C=O)cn1 14608596 NPHSORTVIACXRD-SSDOTTSWSA-N 196.275 2.180 0 50 AEAA in-vitro Cc1cc(C=O)c2ccccc2n1 14983290 NZNFCDOWRMQIDH-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA in-vitro CCc1nc2ccc(N)cc2s1 19092346 JBEXHLHFVASCMQ-UHFFFAOYSA-N 178.260 2.441 0 50 AEAA Nc1cccc(C(F)F)c1 47844152 IDFPXKDJNDYDKA-UHFFFAOYSA-N 143.136 2.206 0 50 AEAA in-vitro CCOc1ccc(C(=O)O)c(C)c1 71453372 NPJNAEZUNKBQET-UHFFFAOYSA-N 180.203 2.092 0 50 AEAA CN1CCCC(=O)[C@H]1c1ccccc1 84248955 VYBHWURNVRHSJY-GFCCVEGCSA-N 189.258 2.022 0 50 AEAA CC(C)(C)NC(=O)C1[C@H]2CCCC[C@H]12 100290460 BGEOFAHNJMOPFL-IUCAKERBSA-N 195.306 2.337 0 50 AEAA [N-]=[N+]=N[C@H]1CCC=CCC[C@@H]1O 144278041 XVSMHEMDSKGCNZ-YUMQZZPRSA-N 167.212 2.156 0 50 AEAA FCc1ccnc(Br)c1 214584301 FOLJXDHMHVOMQI-UHFFFAOYSA-N 190.015 2.314 0 50 AEAA in-vitro CC[C@]1(C)O[C@](C)(CC)C[C@@H]1O 256010851 XHMBCZZQJZWXJM-AEJSXWLSSA-N 172.268 2.105 0 50 AEAA Cn1c(N)cc2cc(Cl)ccc21 1857778204 NRBSEJAWCSEIQH-UHFFFAOYSA-N 180.638 2.414 0 50 AEAA c1ccc(Cc2ncc[nH]2)cc1 1678932 NAPDOWNULRULLI-UHFFFAOYSA-N 158.204 2.001 0 50 AEAA in-vitro CCCCn1c(N)nc2ccccc21 2475956 BPFMGSARUNSBFM-UHFFFAOYSA-N 189.262 2.419 0 50 AEAA aggregator,in-vitro C[C@@H]1CCC[C@@H](N2CCC[C@H](O)C2)C1 4022959 WFKFPZONMAFEJT-UTUOFQBUSA-N 197.322 2.022 0 50 AEAA CCc1c(O)cc([C@@H](C)CC)oc1=O 5599547 NPQKQKITPJTEBK-ZETCQYMHSA-N 196.246 2.421 0 50 AEAA biogenic,in-vitro CC[C@@H](N)c1ccc(OC)c(C)c1 9245925 MECIQEXMKYMTBM-SNVBAGLBSA-N 179.263 2.413 0 50 AEAA CCC(C)(C)NC(=O)c1ccncc1 16580005 BUNJEASJFNUTKV-UHFFFAOYSA-N 192.262 2.000 0 50 AEAA O=Cc1ccc(-c2ccc(O)cc2)nc1 39927551 LJQFOYIBAHWTOJ-UHFFFAOYSA-N 199.209 2.267 0 50 AEAA Nc1nc(-c2ccccc2)cs1 86012952 PYSJLPAOBIGQPK-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro COc1cc2cn[nH]c2cc1Cl 89197159 CHLRRKUDPILWJN-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro COC(=O)c1cc2[nH]ccc2cc1C 96321173 NOFDJMZPCVKDRN-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro O[C@@H]1[C@H]2C=C[C@@]13CCC[C@@H]1C[C@]13C2 104301510 LYISANRVUABNRO-MTVMDMGHSA-N 176.259 2.114 0 50 AEAA c1cnc(-c2c[nH]c3ccncc23)cn1 1875290248 JUEBRHLOTKUCJM-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA C[C@@H](O)c1ccc(Cl)cc1 388285 MVOSNPUNXINWAD-ZCFIWIBFSA-N 156.612 2.393 0 50 AEAA in-vitro COC(=O)CC[C@@]1(C)CCCCC1=O 391229 XGGLSYONGRFBDO-LLVKDONJSA-N 198.262 2.089 0 50 AEAA O=Cc1cccn1-c1ccccc1 528151 LXEQKKWJDGVPRW-UHFFFAOYSA-N 171.199 2.290 0 50 AEAA in-vitro Clc1ccc(C2CNC2)cc1 2029496 UPXXQMBUBSHBEZ-UHFFFAOYSA-N 167.639 2.027 0 50 AEAA in-vitro Cc1cc(F)cnc1Cl 2540184 FMPYGEFGXUAAKG-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro Cc1cn2cc(Cl)ccc2n1 20358113 QPDRZNBSRWKRPI-UHFFFAOYSA-N 166.611 2.296 0 50 AEAA in-vitro CC(C)NCc1nc2ccccc2[nH]1 22122029 PDJPWMFBBIDZPM-UHFFFAOYSA-N 189.262 2.061 0 50 AEAA in-vitro Nc1ccc2c(c1)CCCCC2=O 38338584 RPQHEIVMOVOUEJ-UHFFFAOYSA-N 175.231 2.178 0 50 AEAA CNCc1coc2ccccc12 39136383 BDWIUMVKDRUBFU-UHFFFAOYSA-N 161.204 2.152 0 50 AEAA c1ccc(CN2C[C@H]3C[C@@H]3C2)cc1 100046381 OQEHGZOASMRNJW-VXGBXAGGSA-N 173.259 2.138 0 50 AEAA in-vitro OCC1CC[C@@H]2[C@@H](CC1)C2(F)F 1535542726 RUZJNLADVJNGIN-HTQZYQBOSA-N 176.206 2.050 0 50 AEAA Cc1cc(N)c2ccccc2n1 157475 COCFIBRMFPWUDW-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro OCc1ccccc1C(F)(F)F 164866 TWQNSHZTQSLJEE-UHFFFAOYSA-N 176.137 2.198 0 50 AEAA in-vitro NC(=O)c1ccc(Cl)c(Cl)c1 167137 XURBWYCGQQXTHJ-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro c1ccc(C[C@H]2CCCCN2)cc1 8462926 ITXCORRITGNIHP-GFCCVEGCSA-N 175.275 2.371 0 50 AEAA in-vivo Brc1cccn2ccnc12 15042121 GCCVNNZARPFXES-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro CCOC(=O)c1ccc(C)s1 35101584 NYXZOVWQCSRKMZ-UHFFFAOYSA-N 170.233 2.233 0 50 AEAA in-vitro COP(=O)(OC)/C([N+]#N)=C(/C)O 38251634 SQHSJJGGWYIFCD-UHFFFAOYSA-O 193.119 2.072 0 50 AEAA in-vitro CSC(=N)c1cccs1 38949074 NMDRLHVOLQZPJX-UHFFFAOYSA-N 157.263 2.436 0 50 AEAA Clc1cncc2[nH]ccc12 45328758 UMYWTYDKYPYCGX-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro O=C(O)c1ccc(-c2ncco2)cc1 75877738 NSWZKCPOERCLNH-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA CC(=O)c1cccc(Cl)c1[N+](=O)[O-] 144827938 JUXLPXGVRCXNKX-UHFFFAOYSA-N 199.593 2.451 0 50 AEAA COc1ccnc(C(F)(F)F)c1F 238382464 RXWRDANIWZYZSO-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CCOc1ccc(C)c(F)c1O 261493697 HHEAHGCHVXLQEI-UHFFFAOYSA-N 170.183 2.238 0 50 AEAA COc1ccc(C(C)=O)cc1F 157335 LQASUDVYVOFKNK-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro N[C@H]1CCSc2ccccc21 243006 XMWQQTMIZMZZHJ-QMMMGPOBSA-N 165.261 2.182 0 50 AEAA in-vitro Cc1ccc(N)c(Cl)c1 388156 XGYLSRFSXKAYCR-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA COC(=O)c1cccc(Cl)c1 407067 XRDRKVPNHIWTBX-UHFFFAOYSA-N 170.595 2.127 0 50 AEAA Oc1ccc(CN2CCCCC2)cc1 35975814 BPCKWVMOXOYTQI-UHFFFAOYSA-N 191.274 2.378 0 50 AEAA O=C1[C@H]2CCCC[C@H]1CC2 100937132 MEIVKMYJXRVWKA-YUMQZZPRSA-N 138.210 2.156 0 50 AEAA CC(F)(F)c1cc(O)ncc1F 1857784180 LUTLUIXGYIZGKN-UHFFFAOYSA-N 177.125 2.038 0 50 AEAA Cc1cc(N)ccc1Br 152873 MMEGELSFOYDPQW-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro OCc1csc(-c2cccs2)n1 158693 TZBZCRGHSMCQSQ-UHFFFAOYSA-N 197.284 2.364 0 50 AEAA COc1cccc(CNCC(C)C)c1 6883639 YSWWWWWQNTUHPV-UHFFFAOYSA-N 193.290 2.441 0 50 AEAA in-vitro Cc1c(O)ccc(N=O)c1C 15119507 MHURFZVFYYDDNL-UHFFFAOYSA-N 151.165 2.407 0 50 AEAA CCCCC(=O)CC(=O)C(F)(F)F 101020094 IMVVIEDQKQSPCS-UHFFFAOYSA-N 196.168 2.267 0 50 AEAA CC(F)(F)c1cc(Cl)ncn1 116797611 YDGCYVHYHMDEJT-UHFFFAOYSA-N 178.569 2.242 0 50 AEAA CC(C)(C)OC(=O)N1CC2CC1C2 139101901 XPVHUBNFWUIHDH-UHFFFAOYSA-N 183.251 2.016 0 50 AEAA CCCC(=O)Nc1ccc(O)cc1 363571 KESXDDATSRRGAH-UHFFFAOYSA-N 179.219 2.131 0 50 AEAA in-vitro CCOC(=O)N(C)c1ccccc1 393771 QHGZFCAIXRVHID-UHFFFAOYSA-N 179.219 2.279 0 50 AEAA Cc1cccc(NC(=O)N(C)C)c1C 396696 SPUOBPMIQGRBBS-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA CC[C@](C)(O)CC[C@](C)(O)CC 12358911 WMEDSSFYIKNTNG-AOOOYVTPSA-N 174.284 2.089 0 50 AEAA Cc1ccccc1-c1cnc(N)cn1 32540580 ANOAMNKHRIACAX-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA COc1c(F)cc(O)cc1Cl 38529646 GHNZALBLIAFCPB-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA CCN[C@@H](C)C(=O)c1cccc(F)c1 95215380 DTCAGAIFZCHZFO-QMMMGPOBSA-N 195.237 2.006 0 50 AEAA in-vitro CCN(CC)C/C=C(/C)Cl 96026359 RKXMDOJHSMSEKQ-VURMDHGXSA-N 161.676 2.471 0 50 AEAA O=C(O)/C=C/c1ccc(C(F)F)o1 757174694 AHEUDXXXNIMTJK-DUXPYHPUSA-N 188.129 2.315 0 50 AEAA O=C(O)c1nccc(Cl)c1Cl 2386402 AFZMKBLOQNTBOT-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro c1ccc([C@H]2CCCNC2)cc1 2513004 NZYBILDYPCVNMU-NSHDSACASA-N 161.248 2.154 0 50 AEAA in-vitro COC1=C(C)CC=CC1 3070152 NCSRTRFNBMMGKK-UHFFFAOYSA-N 124.183 2.257 0 50 AEAA CCOC(=O)[C@@H](C)CC(F)(F)F 3123564 ANNZGOFOWCNVBU-YFKPBYRVSA-N 184.157 2.138 0 50 AEAA in-vitro CC1CCC(=CC(=O)O)CC1 4794337 GHWHMSBKFOPPFM-UHFFFAOYSA-N 154.209 2.208 0 50 AEAA in-vitro [C-]#[N+]c1ccccc1 59304909 RCIBIGQXGCBBCT-UHFFFAOYSA-N 103.124 2.237 0 50 AEAA in-vitro NCCCCCCC(F)(F)F 147772892 HLKNPPZFMYCEMV-UHFFFAOYSA-N 169.190 2.458 0 50 AEAA C[C@H](N)[C@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@@H]13 245309410 CRBXGHPKJQFTOK-ZXZMWMBJSA-N 179.307 2.406 0 50 AEAA CCO[C@@H]1CC[C@H](O)[C@H]2CCCC[C@H]21 253381465 DWEQNXAAGHLGJK-WHOHXGKFSA-N 198.306 2.353 0 50 AEAA CC(=S)Nc1ccc2c(c1)OCO2 240500 QDYVOGQWMWQVNU-UHFFFAOYSA-N 195.243 2.175 0 50 AEAA C=Cc1ccc(OC(C)=O)cc1 389862 JAMNSIXSLVPNLC-UHFFFAOYSA-N 162.188 2.255 0 50 AEAA in-vitro O=Cc1cc(F)cc(Cl)c1 732125 QWBYWPJNPKGEBO-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro Cc1c(F)cc(F)cc1F 2525726 HZCVONJWZPKKBI-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA CC(=O)Cc1ccc(F)cc1F 2579281 XVHHDTNIOCSTLH-UHFFFAOYSA-N 170.158 2.096 0 50 AEAA COCC(=O)CCC(C)=C(C)C 5495185 YPVWEVJDSQKUOD-UHFFFAOYSA-N 170.252 2.338 0 50 AEAA COc1ccc2c(N)cc(C)nc2c1 32099435 DFEFIEPUGGZAFP-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA Fc1cccnc1NN1CCCCC1 148245361 WCAQMNQLGAWWCD-UHFFFAOYSA-N 195.241 2.034 0 50 AEAA N[C@@H](c1ccsc1)C1(O)CCCC1 238638830 GYKXZQIWKRFNSZ-VIFPVBQESA-N 197.303 2.053 0 50 AEAA CN[C@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 1857783357 GQROKMYIWLPGMV-GSRULGPHSA-N 179.307 2.421 0 50 AEAA CCC(=O)N(C)c1ccccc1 334464 HNCDGGUYKIJTLE-UHFFFAOYSA-N 163.220 2.059 0 50 AEAA CCOc1ccc([C@@H](C)NC)cc1 6601487 VRTFABGAXGIWJK-SECBINFHSA-N 179.263 2.366 0 50 AEAA in-vitro Cc1c[nH]c2cccc(N)c12 45817266 PNZQHYNSTWNYDH-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA in-vitro CCCC[C@@H]1CC(=O)C[C@H]1CC(=O)O 113148332 HMWRWCNKEHWSKJ-BDAKNGLRSA-N 198.262 2.247 0 50 AEAA Cc1nc2ccccc2cc1C=O 114445695 OBMCFULGGFZABF-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA CCC(=O)Nc1cc(C(C)(C)C)on1 188439 BDLVSEWUCZQDTD-UHFFFAOYSA-N 196.250 2.321 0 50 AEAA COc1ccc(C)c2sc(N)nc12 2455744 BPFSLCTUFLBWNK-UHFFFAOYSA-N 194.259 2.196 0 50 AEAA in-vitro NCc1ccc(OC(F)(F)F)cc1 4262263 DBGROTRFYBSUTR-UHFFFAOYSA-N 191.152 2.044 0 50 AEAA in-vitro Cc1ccccc1-c1cccc[n+]1[O-] 5422925 FTGUKIIWCIPWCR-UHFFFAOYSA-N 185.226 2.295 0 50 AEAA CC(C)(C)OC(=O)N1CC=CCC1 15022029 SHHHRQFHCPINIB-UHFFFAOYSA-N 183.251 2.183 0 50 AEAA in-vitro O=C(O)c1c(Cl)ccc(F)c1F 21985405 MJWXJSUYTVBLJU-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro O[C@H]1CCCC[C@@H]1Oc1ccccc1 37695682 YQVLZECCVJWFMV-RYUDHWBXSA-N 192.258 2.369 0 50 AEAA C[C@@H](N)Cc1ccc2[nH]ccc2c1 44410165 AULGMISRJWGTBA-MRVPVSSYSA-N 174.247 2.058 0 50 AEAA in-vitro COC(=O)N1C[C@@]2(C)CCCC[C@@]12C 45069591 UKIJZVGBXDNOAT-GHMZBOCLSA-N 197.278 2.407 0 50 AEAA CCCOc1cccc(C=O)c1 2576199 GFFJBSXKNZDYOJ-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro CCCOc1cccc(OC)c1C=O 5597649 PPQKVUDJQYVKBS-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA CCCC(=O)c1cccnc1 5972858 JORUAYHMUWRFNM-UHFFFAOYSA-N 149.193 2.064 0 50 AEAA in-vitro CCOC(=O)c1cccc(F)c1C 34331910 CYBRUQHZUVUAHN-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA in-vitro O=C(c1ccc(O)cc1)C(F)(F)F 40448724 IFNQIRKICGIWKF-UHFFFAOYSA-N 190.120 2.137 0 50 AEAA in-vitro C[C@]12CCCC[C@H]1COC2 43762669 QEUDCIBUCKJNRI-DTWKUNHWSA-N 140.226 2.213 0 50 AEAA COC(=O)c1ccc(C)cc1Cl 85392008 PJZFAIKANVMKKU-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CCc1c(F)cccc1C=O 144850721 WVHOWNCRVJLDKV-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA S=c1[nH]ccc2occc12 306641213 LPRVEGMDCBFWTD-UHFFFAOYSA-N 151.190 2.490 0 50 AEAA CC(C)[C@H](C)N(C)c1nccnc1F 402590926 DYWPNWULVAOVOY-QMMMGPOBSA-N 197.257 2.096 0 50 AEAA C=CC(=O)N(C)C1[C@H](C)CCC[C@H]1C 1616044951 RYYZVILCBXHUHD-NXEZZACHSA-N 195.306 2.456 0 50 AEAA CC[C@H](C)NC(=O)NC1CCCCC1 388968 JNXNNHVJXOJOAD-VIFPVBQESA-N 198.310 2.417 0 50 AEAA Nc1cccc2c1[C@@H](O)c1ccccc1-2 398823 IMQLFFIFLWXNCW-ZDUSSCGKSA-N 197.237 2.331 0 50 AEAA CCCCOC(=S)S 1562478 TUZCOAQWCRRVIP-UHFFFAOYSA-N 150.268 2.018 0 50 AEAA in-vitro Cc1nc(Cl)c(C)c(Cl)n1 1671817 BXVKGWQEEXPBAW-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro COc1cc(C)ccc1C 1995222 SJZAUIVYZWPNAS-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA in-vitro CCCC[C@]1(O)CCO[C@H](C)C1 2474322 GYPARBBQTAWJHK-ZJUUUORDSA-N 172.268 2.107 0 50 AEAA Cc1cc(Cl)cc2c(=O)cc[nH]c12 2564355 JXKDLLRAADOUNF-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro S=c1[nH]c2cccnc2s1 5331464 WITYIAHCBUYCSY-UHFFFAOYSA-N 168.246 2.354 0 50 AEAA in-vitro S=C1NCc2ccccc2S1 5517567 UPQSXGQNKWFCQV-UHFFFAOYSA-N 181.285 2.167 0 50 AEAA Cc1ccc2c(c1)S[C@@H](C(=O)O)C2 8939831 XTRJFBANXKEVBM-SECBINFHSA-N 194.255 2.096 0 50 AEAA CCc1cnc(Cl)nc1Cl 34075906 YFYFVWTWMBQHOH-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA COCOc1ccc(Cl)cc1 34618167 NRSGHNNTZOAKCP-UHFFFAOYSA-N 172.611 2.323 0 50 AEAA Brc1c[nH]nc1C1CC1 42415342 ZZSZXBMYZBRKFP-UHFFFAOYSA-N 187.040 2.050 0 50 AEAA in-vitro Oc1ccc(C(F)(F)F)cc1 1847459 BAYGVMXZJBFEMB-UHFFFAOYSA-N 162.110 2.411 0 50 AEAA endogenous,world Clc1ncc2ccccc2n1 1995305 WMPTYRGXBUYONY-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro CC(C)(C)c1ccc(CN)cc1 2389991 MPWSRGAWRAYBJK-UHFFFAOYSA-N 163.264 2.443 0 50 AEAA in-vitro NNc1ccnc2ccc(Cl)cc12 2583865 ZFGQCTXYMNTVEA-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA in-vitro OCCCCc1ccc(F)cc1 19728710 SFWCSEDMBWCHQL-UHFFFAOYSA-N 168.211 2.141 0 50 AEAA in-vitro CC(C)c1nc(C=O)c2ccccn12 20222622 FHNZCECUGJRYTL-UHFFFAOYSA-N 188.230 2.270 0 50 AEAA in-vitro COC(=O)/C=C/c1ccc(F)cc1F 21985593 HLMDQMSXOKRYDF-HWKANZROSA-N 198.168 2.151 0 50 AEAA in-vitro CC(=O)Nc1cc(C)c(Cl)cn1 21985633 PBVXRNRTVIVNEC-UHFFFAOYSA-N 184.626 2.002 0 50 AEAA in-vitro CCC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2 625343282 KHJPPZBNXRKWLD-UWVGGRQHSA-N 193.290 2.330 0 50 AEAA CCC[C@@H]1CCC(=O)C[C@H]1N(C)C 725359486 FVLWLHWBEQGQBX-MWLCHTKSSA-N 183.295 2.086 0 50 AEAA c1cc(-c2ccncc2)ccn1 43467 MWVTWFVJZLCBMC-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA biogenic,in-vitro OCc1ccc(Cl)c(Cl)c1 157465 FVJIUQSKXOYFKG-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA in-vitro Cc1cc2nc(N)sc2cc1C 407335 IODWHFFPQHUDAG-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA in-vitro O=Cc1ccccc1N1CCCCC1 2549355 SMABIQIPGVQEEX-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA in-vitro CCCCNC(=O)c1cccs1 5419845 LEVLYSPVPFOBLP-UHFFFAOYSA-N 183.276 2.278 0 50 AEAA Cc1cc(-c2ccccc2)nnc1N 15021759 JZUHYRSDTPCHRR-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA in-vitro Oc1nc(Cl)nc2ccc(F)cc12 26899537 CBHYEOLZQCLMSY-UHFFFAOYSA-N 198.584 2.128 0 50 AEAA in-vitro Fc1cnc(C(F)(F)F)c(F)c1 30714979 XQFDPSQBADRNCO-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA in-vitro CCc1ccc(CC)c(N)c1 32005614 VBUBGTCJRMYYRA-UHFFFAOYSA-N 149.237 2.394 0 50 AEAA in-vitro O=C(O)c1nc2c(F)cccc2s1 45235954 KFFJBGWTRIOOEN-UHFFFAOYSA-N 197.190 2.134 0 50 AEAA Fc1cnc(F)c(Br)c1 67173945 SCRAIOJQLNXLKL-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro Clc1ccnc2ncccc12 83428740 SIADAGFXEHBPGG-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@@H]1C[C@@H]21 100679011 OEHUSLVNUHYNLQ-IONNQARKSA-N 145.205 2.216 0 50 AEAA C[C@@H](CO)Cn1ccc2ccccc21 162209677 NVVAOBRZULABAG-SNVBAGLBSA-N 189.258 2.270 0 50 AEAA CC1(C)C[C@@H](N)Cc2ccccc21 204932255 YRERYOFZLBRJEZ-JTQLQIEISA-N 175.275 2.238 0 50 AEAA Cc1cc(Cl)c2c(N)n[nH]c2c1 238533947 VFBSZLYFVYFDOW-UHFFFAOYSA-N 181.626 2.107 0 50 AEAA O=C1CCCN1c1ccc(Cl)cc1 155730 NAIVIVMHCDWBEF-UHFFFAOYSA-N 195.649 2.467 0 50 AEAA CNC(=O)Nc1cc(C)ccc1C 396528 HUWFNTOXRAJSQI-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA CCN1C(=O)[C@H](C)[C@H]1c1ccccc1 400125 RMAYOADKUMCTKV-KOLCDFICSA-N 189.258 2.226 0 50 AEAA COc1ccc2cc(C=O)oc2c1 2003446 GOFAYQFZGHXFTL-UHFFFAOYSA-N 176.171 2.254 0 50 AEAA in-vitro CCOc1cccc([C@@H](C)N)c1 3705304 YIPGPYIRKCOZJP-MRVPVSSYSA-N 165.236 2.105 0 50 AEAA in-vitro C/C=C/C(=O)Nc1ccccc1OC 12341342 XRVQLKMNRYFZBW-ZZXKWVIFSA-N 191.230 2.210 0 50 AEAA Cc1cc(N=O)ccc1O 14590511 PMTVEXBJLIRTEJ-UHFFFAOYSA-N 137.138 2.099 0 50 AEAA Cc1nc(C(F)(F)F)c(N)s1 26893952 FPKAYCVCPPISAS-UHFFFAOYSA-N 182.170 2.053 0 50 AEAA O=c1ccc2ccc(Cl)cc2o1 39275703 BWPNKJCEDYRUCB-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA in-vitro [C-]#[N+]c1ccc(OC)cc1 95697954 MIEQKTRWKZYUPY-UHFFFAOYSA-N 133.150 2.246 0 50 AEAA in-vitro O=C(O)c1ccc(CC2CC2)cc1 140884865 PRQDVTYKDOKDPZ-UHFFFAOYSA-N 176.215 2.337 0 50 AEAA COc1ccc(F)c(C)c1F 149329981 FRJUTZAACRIDEA-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA FC(F)c1ccc(Cl)nn1 212200921 YXWAHLKOWQLVBJ-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA CC(C)N(C)[C@@H]1CC(=O)CC[C@@H]1C 725361692 OYABZYVIWYHLNR-GXSJLCMTSA-N 183.295 2.084 0 50 AEAA OC1(CCC2(O)CCCC2)CCCC1 270508 PTOYVDSVHKURGZ-UHFFFAOYSA-N 198.306 2.377 0 50 AEAA CCCCC[C@@H](O)CC 2011664 NMRPBPVERJPACX-QMMMGPOBSA-N 130.231 2.338 0 50 AEAA endogenous,in-man CCCCSc1ncccn1 16639467 ORHKBCVZKAQYPA-UHFFFAOYSA-N 168.265 2.369 0 50 AEAA COC(=O)[C@H]1Cc2ccc(Cl)cc21 261306705 UVKJZSLYMXZQFD-VIFPVBQESA-N 196.633 2.153 0 50 AEAA CC[C@@H]1CCC[C@H](F)C1=O 536956580 ZSDFYZLNCSPVJI-RQJHMYQMSA-N 144.189 2.104 0 50 AEAA CC(C)[C@@H](O)c1ccccc1 2045781 GMDYDZMQHRTHJA-SNVBAGLBSA-N 150.221 2.376 0 50 AEAA in-vitro C[C@@H]1Cc2ccccc2O1 4787545 BWCJVGMZEQDOMY-SSDOTTSWSA-N 134.178 2.010 0 50 AEAA C=Cc1cccc2c1CCO2 21989388 WLZOPMPOGRQZCJ-UHFFFAOYSA-N 146.189 2.265 0 50 AEAA Clc1nc(Cl)c2cccn2n1 30677672 BSZGZNRUUJXKKQ-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro Cc1ccccc1OC[C@H](N)C1CC1 68902164 XKCAUAGLWCCDTA-NSHDSACASA-N 191.274 2.111 0 50 AEAA Cc1cc(C)n([C@H]2CCCC(=O)C2)n1 86601598 FFJYYHAGVPESMC-JTQLQIEISA-N 192.262 2.184 0 50 AEAA in-vitro COC(=O)CCCc1cccc(F)c1 238335027 FNCNEKOGDCIDFL-UHFFFAOYSA-N 196.221 2.321 0 50 AEAA CC[C@@H]1CCC(=O)C[C@H]1N(C)C(C)C 725361256 MRCYPDSPEPVLPY-ZYHUDNBSSA-N 197.322 2.474 0 50 AEAA Cc1nc2ccc(Cl)cc2c(=O)o1 175366 UXMVQZIDRMBYRK-UHFFFAOYSA-N 195.605 2.150 0 50 AEAA CCC[C@@H]1CCCC[C@H]1O 1632734 VZBNUCDUQJCIDP-RKDXNWHRSA-N 142.242 2.338 0 50 AEAA in-vitro COc1ccc(Cl)c(C(=O)O)c1 1693306 AQHFCRYZABKUEV-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro CCc1ccc(C(=O)OC)cc1 2040382 CAABRJFUDNBRJZ-UHFFFAOYSA-N 164.204 2.036 0 50 AEAA in-vitro CC[C@H](N)c1ccc(C)cc1 2768840 FWTZOQCAVLMPJE-JTQLQIEISA-N 149.237 2.405 0 50 AEAA in-vitro O=C1OCc2ccc(Cl)cc21 4294167 NUAVXUHBPNMQEV-UHFFFAOYSA-N 168.579 2.010 0 50 AEAA CCOC(=O)c1cc2ccsc2[nH]1 5066619 KRPJGLCVEYTVBW-UHFFFAOYSA-N 195.243 2.406 0 50 AEAA CC(=O)c1nccc2ccccc12 36533657 UBOQZJCKVLWPLH-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro CC(C)(C)C[C@@H](N)C1(O)CCCC1 958528591 WCVQKDBRIHHVOC-SECBINFHSA-N 185.311 2.055 0 50 AEAA Oc1cncc(Cc2ccccc2)c1 300972 BBQJCGXVQMUHAR-UHFFFAOYSA-N 185.226 2.378 0 50 AEAA CC(=O)Nc1ccc(F)c(Cl)c1 394167 ALPHMTFVUKDBGJ-UHFFFAOYSA-N 187.601 2.438 0 50 AEAA in-vitro CCCOc1ccc(C=O)cc1 1664925 FGXZWMCBNMMYPL-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro Cc1ccsc1 1692445 QENGPZGAWFQWCZ-UHFFFAOYSA-N 98.170 2.057 0 50 AEAA endogenous,in-man O=C(O)c1cc(-c2cccs2)on1 4289263 OBTRHBQUXRJHJR-UHFFFAOYSA-N 195.199 2.101 0 50 AEAA N[C@H]1CCCC[C@@H]1Oc1ccccc1 19280100 BGJCAFDTQVYZEX-RYUDHWBXSA-N 191.274 2.335 0 50 AEAA in-vitro O=C1CCOc2cc(O)c(Cl)cc21 35287402 FAVCXTXNWXODPJ-UHFFFAOYSA-N 198.605 2.011 0 50 AEAA in-vitro COc1c(F)ccc(F)c1S 40571979 ZAWGXPPEPPJJLN-UHFFFAOYSA-N 176.187 2.262 0 50 AEAA CNC(=O)Oc1cc(C)c(C)cc1C 71774166 LHRJEMRRXDUAAG-UHFFFAOYSA-N 193.246 2.330 0 50 AEAA NC1(c2ccnc(C(F)F)c2)CCC1 725273750 ZIYHOEIFVDAAEV-UHFFFAOYSA-N 198.216 2.357 0 50 AEAA CN[C@H](C)c1cccs1 64941 IPSPCSZFJRJGMS-ZCFIWIBFSA-N 141.239 2.029 0 50 AEAA in-vitro CCO[C@@H](C)Oc1ccccc1O 162194 RJXXCLQZUVADGY-MRVPVSSYSA-N 182.219 2.154 0 50 AEAA in-vitro CSc1ccc(C=O)cc1 2166804 QRVYABWJVXXOTN-UHFFFAOYSA-N 152.218 2.221 0 50 AEAA CC(=O)c1ccc(C)c(F)c1F 2382372 PIYDLEQMYRPHPO-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA in-vitro CCCc1ccc(CN)cc1 2524632 XOADGIXTUMJDDN-UHFFFAOYSA-N 149.237 2.098 0 50 AEAA in-vitro C1CCCC(N2CCOCC2)CC1 34161438 OANBWYYAUQHQFP-UHFFFAOYSA-N 183.295 2.041 0 50 AEAA C1=C[C@@H]2[C@@H]3CC[C@@H]4[C@@H]1[C@H]2[C@H]43 254667490 AYKVMHOCHHTHQN-DAORTFEHSA-N 132.206 2.074 0 50 AEAA Cc1ccc(F)c(N2CCCC2=O)c1 1267971639 BPNHNNKURGPYQG-UHFFFAOYSA-N 193.221 2.261 0 50 AEAA O=Cc1ccccc1C(=O)C1CC1 1875390087 WFUVSXYJPBWKNU-UHFFFAOYSA-N 174.199 2.092 0 50 AEAA O=Cc1ccc(-n2cccc2)cc1 159034 VMNADOXDGZJTBJ-UHFFFAOYSA-N 171.199 2.290 0 50 AEAA in-vitro CC(C)(C)NC(=O)c1cccs1 402138 HWRDAEJCROHFNX-UHFFFAOYSA-N 183.276 2.276 0 50 AEAA COc1ccc(CO)c2ccccc12 479376 VBXSDYNXURBEQH-UHFFFAOYSA-N 188.226 2.341 0 50 AEAA in-vitro C/C=C(\C)CC 1699373 BEQGRRJLJLVQAQ-GQCTYLIASA-N 84.162 2.363 0 50 AEAA in-vitro CC(=O)c1ccc(C)c(F)c1 2382055 XAMNMGLEJNLUIH-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro Cc1ccc(O[C@H]2CCNC2)c(C)c1 14632140 CQAIYACFVFLDEV-NSHDSACASA-N 191.274 2.044 0 50 AEAA in-vitro CSc1ccc(Cl)cn1 81659050 OILZALSAXXKMIK-UHFFFAOYSA-N 159.641 2.457 0 50 AEAA in-vitro Clc1cc2cccnc2cn1 217398093 JVWZFLPEUQHXQD-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro Oc1ccc(C23CC(C2)C3)cc1 238701902 CWEMDMRHGJZJIR-UHFFFAOYSA-N 160.216 2.444 0 50 AEAA S=c1[nH]ncc2ccccc12 1466077 RGYHGSBVFWRLCJ-UHFFFAOYSA-N 162.217 2.292 0 50 AEAA in-vitro O=C(O)c1ccc(C(F)(F)F)s1 2454564 MTPNYGZXGMOELX-UHFFFAOYSA-N 196.149 2.465 0 50 AEAA in-vitro Nc1ccc(F)c(Br)c1 2510756 KOWPUNQBGWIERF-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro Oc1cc(F)ccc1Cl 2584351 CMQOZIKIOASEIN-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro CC(C)[C@@H](N)c1ccc(F)cc1 4207408 DKHSXWXHXFRKON-SNVBAGLBSA-N 167.227 2.482 0 50 AEAA in-vitro CC(=O)c1ccc(Cl)c(O)c1 39200927 ZJRFCVYGGNITQR-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro O=S=Nc1cccc(Cl)c1 39424406 YQRHPIMLPFGUPX-UHFFFAOYSA-N 173.624 2.368 0 50 AEAA Cc1ccc2c(n1)[C@H](C)C2 45069939 QTTLRPGURQHRMD-ZCFIWIBFSA-N 133.194 2.050 0 50 AEAA Cc1cccc(OC[C@H](N)C2CC2)c1 68902119 YROHOKGWMDIJJS-LBPRGKRZSA-N 191.274 2.111 0 50 AEAA Cc1cc(F)cc(C(=O)O)c1Cl 95535254 AILHHXAQZADVIH-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA CCC(=O)c1cc(N)ccc1F 307327695 JLRBLAMOPOFYHA-UHFFFAOYSA-N 167.183 2.001 0 50 AEAA O=C(NC1CCCC1)c1ccccc1 146550 ZLDFSUZIEYDGHD-UHFFFAOYSA-N 189.258 2.359 0 50 AEAA CC(=O)OCCCc1ccccc1 1597265 JRJGKUTZNBZHNK-UHFFFAOYSA-N 178.231 2.182 0 50 AEAA endogenous,in-man CC/C=C/CC/C=C/CO 2012062 AMXYRHBJZOVHOL-DYWGDJMRSA-N 140.226 2.281 0 50 AEAA biogenic,in-vitro COC(=O)c1c(C)[nH]c2ccccc12 5378272 WQBPRTUBQKFRKZ-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro CC(Cl)(Cl)Cl 8585883 UOCLXMDMGBRAIB-UHFFFAOYSA-N 133.405 2.377 0 50 AEAA biogenic,in-man CNc1ccc(Cl)cc1C(=O)OC 8731281 ZXWPYEIFGVQZDK-UHFFFAOYSA-N 199.637 2.168 0 50 AEAA CC(C)(O)C1CCCCC1 31317854 SSZWOQANOUHNLV-UHFFFAOYSA-N 142.242 2.338 0 50 AEAA CCCc1cccc(C=O)c1O 34268664 BXHJYWXFFYWVIB-UHFFFAOYSA-N 164.204 2.157 0 50 AEAA c1ccc2c(c1)NCC21CCOCC1 71654934 YIERQJCKUDMMMK-UHFFFAOYSA-N 189.258 2.160 0 50 AEAA in-vitro Oc1cnc(C(F)(F)F)cc1Cl 85345118 RGVNTWCLBBJKGC-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA Cc1coc(C2CC2)c1C(=O)O 1857782156 SGROXQRATKPFKP-UHFFFAOYSA-N 166.176 2.164 0 50 AEAA Cc1nc2ccc(CO)cc2s1 39825 KMABUKKLVPBEIB-UHFFFAOYSA-N 179.244 2.097 0 50 AEAA COc1ccc(N)cc1C(F)(F)F 56366 CQJCPOVTPNWVBW-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA O[C@H](c1cccs1)C1CC1 394949 PEZSCBMHDXNXQL-QMMMGPOBSA-N 154.234 2.192 0 50 AEAA COc1c(CO)ccc2ccccc12 403482 UZGZPQGJNHDHKO-UHFFFAOYSA-N 188.226 2.341 0 50 AEAA in-vitro O=Cc1c[nH]c2cc(F)ccc12 1627054 CWCYUOSLRVAKQZ-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA in-vitro c1ccc(C[C@@H]2CCCNC2)cc1 4202604 BKDMXVREWXKZLB-LBPRGKRZSA-N 175.275 2.229 0 50 AEAA in-vitro Cc1ccc(C(=O)NC2CC2)cc1C 6278072 RPOHGQMLGKJCKQ-UHFFFAOYSA-N 189.258 2.196 0 50 AEAA CC1(C)CNc2ccccc2N1 57923044 MESWFJSLPLHJQL-UHFFFAOYSA-N 162.236 2.303 0 50 AEAA in-vitro COc1ccc2ncc(F)cc2c1 85436266 LEJRFUDTXRWNFQ-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA Cc1ncoc1NC(=O)OC(C)(C)C 218900399 XRSLXDDGKNZMMM-UHFFFAOYSA-N 198.222 2.330 0 50 AEAA in-vitro C1C[C@H]2C[C@H]1[C@@H]1[C@H]3C[C@@H](N=N3)[C@H]21 257356363 HQSFSKLPFQTRTG-AZDAQJLHSA-N 162.236 2.255 0 50 AEAA Nc1cc(F)cc(C2CC2)c1 307020079 SORIRFIXSVZXQL-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA CC[C@H](Cc1ccccc1)NC(C)=O 270702 IFBDSFPIBUTERT-GFCCVEGCSA-N 191.274 2.144 0 50 AEAA CCCC[C@@H](C)[C@@H](C)O 1598495 SZERMVMTUUAYML-HTQZYQBOSA-N 130.231 2.194 0 50 AEAA in-vitro c1ccc(CC[n+]2ccccc2)cc1 1651960 MGMFSGVTTUUFOE-UHFFFAOYSA-N 184.262 2.217 0 50 AEAA in-vitro Oc1cccc2cccc(O)c12 1846526 OENHRRVNRZBNNS-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA biogenic,in-vitro CCCC1=NCCn2cccc21 2464483 VYBAQWFPCSVPEZ-UHFFFAOYSA-N 162.236 2.091 0 50 AEAA CCCNCc1ccccc1F 7262412 XEAVZYYMEPYGIA-UHFFFAOYSA-N 167.227 2.325 0 50 AEAA in-vitro C[C@@H]1CC(=O)c2ccc(O)cc21 10434595 QUPRDUJXKPSIBY-ZCFIWIBFSA-N 162.188 2.082 0 50 AEAA NCCc1c[nH]c2cccc(Cl)c12 11919696 XBGZZDHALNZOLW-UHFFFAOYSA-N 194.665 2.323 0 50 AEAA in-vitro Cc1c(F)ccc(C=O)c1F 12359160 MPOSIFXAXWZQED-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA in-vitro Nc1cc(F)c(Cl)cc1F 20286525 PYRVOUSDQGBZRG-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro CC(C)n1ccnc1Cl 30677685 DASXVMCVZIOXGG-UHFFFAOYSA-N 144.605 2.117 0 50 AEAA in-vitro CC(=O)c1ccc2ncsc2c1 34499847 KHIQJRVZQJFYKD-UHFFFAOYSA-N 177.228 2.499 0 50 AEAA in-vitro O=C(O)c1cn(C2CCCCC2)cn1 82530785 PDYFUPBEQOVFHZ-UHFFFAOYSA-N 194.234 2.087 0 50 AEAA NC1[C@H]2CC[C@H]1Cc1ccccc1C2 116323096 YCLLIDPFIZIHBB-RYUDHWBXSA-N 187.286 2.139 0 50 AEAA in-vitro Cc1ccc2c(c1N)CCC2 142086662 ZZXVMRHSPKINLD-UHFFFAOYSA-N 147.221 2.066 0 50 AEAA Cc1ccc2c(c1F)NCCC2 212219703 BTEDWBFJRQWGNZ-UHFFFAOYSA-N 165.211 2.492 0 50 AEAA O=C(O)c1cc2cc(F)cnc2s1 536955090 OAEWNXPWRQBCBO-UHFFFAOYSA-N 197.190 2.134 0 50 AEAA Cc1ccc(=O)n(-c2ccccc2)c1 1958 ISWRGOKTTBVCFA-UHFFFAOYSA-N 185.226 2.146 0 50 AEAA biogenic,fda CCC1(O)CCCCC1 1057147 BUCJHJXFXUZJHL-UHFFFAOYSA-N 128.215 2.092 0 50 AEAA in-vitro COc1ccnc2ccccc12 1420653 RWTCJCUERNMVEZ-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro CCC(=O)C(C)(C)C 1765579 VLNUTKMHYLQCQB-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA in-vitro CCOC(=O)c1cccc(C)c1C 2566171 YPZCBIBAAUBMLB-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro CC1=C(C)[N+](=O)[C@H]2CCCC[C@H]2N1O 6243504 OJORUCFYPFGJEU-ZJUUUORDSA-N 197.258 2.033 0 50 AEAA COC(=O)c1cc(Cl)ccc1C 21303498 HMGNABFNVYLVMD-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA FC(F)(F)c1ccn2ccnc2c1 32915088 TUPNGOKBBWGSGZ-UHFFFAOYSA-N 186.136 2.353 0 50 AEAA in-vitro CO[C@H]1CCC(C)=C1Br 34480249 YVHDETWPWHMIHA-LURJTMIESA-N 191.068 2.464 0 50 AEAA Oc1cc(F)ccc1-c1ccno1 44672067 GUFRQKICXZBJQH-UHFFFAOYSA-N 179.150 2.186 0 50 AEAA Cc1cc(C)c(C(=O)[C@H](C)N)c(C)c1 58399572 AHMUIJUZADHYHZ-JTQLQIEISA-N 191.274 2.142 0 50 AEAA CCOc1cc(O)ccc1Cl 149601616 PIZPWNOXQJRHLD-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA C[C@H](O)c1nc2cc(Cl)ccc2[nH]1 104388 VFJYRNNAJWCSRK-YFKPBYRVSA-N 196.637 2.270 0 50 AEAA in-vitro CCCC(=O)[C@@H](C)CC 2018667 NHIMSNHOEAVUKE-ZETCQYMHSA-N 128.215 2.402 0 50 AEAA in-vitro CCCCC[C@H](C)C(=O)O 2039800 NKBWMBRPILTCRD-ZETCQYMHSA-N 144.214 2.287 0 50 AEAA endogenous,in-man CCOC(C)(C)CC 2040192 KFRVYYGHSPLXSZ-UHFFFAOYSA-N 116.204 2.212 0 50 AEAA Nc1cccc(-c2ccccn2)c1 5332418 YLNMGMIEOWFPRX-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CC(C)C(=O)N(C)c1ccc(O)cc1 20210514 BFULDWTZLIXTDF-UHFFFAOYSA-N 193.246 2.011 0 50 AEAA in-vitro O=C(O)c1nc2cc(Cl)ccc2o1 38584775 DYJGNDXUMNGLIT-UHFFFAOYSA-N 197.577 2.179 0 50 AEAA in-vitro COc1ccc2nc(Cl)ncc2c1 79065362 NKHDIWOWDNCSLS-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA Clc1n[nH]c(Cc2ccccc2)n1 91241680 VKHFSGDTOPZGFP-UHFFFAOYSA-N 193.637 2.049 0 50 AEAA in-vitro CC1(c2ccnc(Cl)n2)CC1 306671423 YUNZXYAUPUFYTF-UHFFFAOYSA-N 168.627 2.182 0 50 AEAA Clc1ccc(-c2cc[nH]n2)cn1 307004064 DORPMZGFBDHGRA-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA O=C(O)[C@]1(c2ccccc2)C[C@@H](F)C1 307153865 BHENDRRGGBDHDW-HOMQSWHASA-N 194.205 2.141 0 50 AEAA CNc1ccccc1Cl 167053 WGNNILPYHCKCFF-UHFFFAOYSA-N 141.601 2.382 0 50 AEAA in-vitro CCc1cccc(NC(=O)N(C)C)c1 398583 ZFBSFDYGZNPHEO-UHFFFAOYSA-N 192.262 2.343 0 50 AEAA C[C@H]1C[C@@H](C)CC(C)(C)N1 1700268 NGBCPOUXXDBLMT-SFYZADRCSA-N 141.258 2.173 0 50 AEAA CC(=O)c1cc(C)c(O)cc1C 1702331 MHQHNHNWOMRDKM-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA C[C@@H](c1ccccc1)N(C)C 2032473 BVURNMLGDQYNAF-VIFPVBQESA-N 149.237 2.309 0 50 AEAA endogenous,in-man CC(=O)c1c(F)ccc(F)c1F 2545259 INDGVPJYDRJJPJ-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA in-vitro Cc1ccc2cc(C(=O)O)[nH]c2c1 2582714 ZKGSVVHFMZASJS-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Cc1[nH]c2ccccc2c1CCCN 3164660 KTBVYWZVLZVVCF-UHFFFAOYSA-N 188.274 2.368 0 50 AEAA in-vitro Clc1ccc([C@H]2CO2)cc1 3644824 IBWLXNDOMYKTAD-MRVPVSSYSA-N 154.596 2.411 0 50 AEAA in-vitro C[C@H]1C[C@H](N)CCC1(C)C 140551668 IGBKZYUCPMYPJU-JGVFFNPUSA-N 141.258 2.160 0 50 AEAA CCc1cccc([C@H]2CCNC2)c1 212638179 QAMAXWRAEUFTJU-LBPRGKRZSA-N 175.275 2.326 0 50 AEAA COc1ccc(CCCC(=O)O)cc1 73725 LZHMNCJMXQKSBY-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA biogenic,in-vitro Cc1ccc(Cl)cc1N 157612 WRZOMWDJOLIVQP-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro Nc1ccccc1CCc1ccncc1 2534070 ZGFRLWMJMWEDON-UHFFFAOYSA-N 198.269 2.449 0 50 AEAA in-vitro CCOc1ccc(C(C)(C)CO)cc1 5863290 OZEZBKUHAGFQME-UHFFFAOYSA-N 194.274 2.355 0 50 AEAA in-vitro CC(C)(N)c1ccccc1F 11886187 KAQOIUQXYMVFJE-UHFFFAOYSA-N 153.200 2.020 0 50 AEAA in-vitro Cc1ccc2c(N)cccc2c1O 75563414 ZGKXDPCCJIFSPA-UHFFFAOYSA-N 173.215 2.436 0 50 AEAA in-vitro CCc1ccc(C=O)c(F)c1F 142403284 XVNNVWRXBOWCMC-UHFFFAOYSA-N 170.158 2.340 0 50 AEAA Cc1ccc([C@@H](C)N)c(C)c1 2243824 LFJDRMQPKZCUNL-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro Cc1ccccc1[C@@H]1CCCN1 2582590 RSXCTIINURQYGA-NSHDSACASA-N 161.248 2.420 0 50 AEAA in-vitro Oc1c(F)cc(Cl)cc1F 12359198 BVXYFECYLILSJV-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro O=C(O)[C@H]1CCC[C@H](C(F)(F)F)C1 12506727 CJMWFGSSEGRSHR-WDSKDSINSA-N 196.168 2.440 0 50 AEAA in-vitro CC/C=C/CC/C=C\CO 13551394 AMXYRHBJZOVHOL-UTUPVWNLSA-N 140.226 2.281 0 50 AEAA Cc1cc(Br)sn1 15042087 XSVSPKKXQGNHMD-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro O=C(O)/C=C/c1ccc2ncccc2c1 22148410 OYENPJNMULTOEZ-GQCTYLIASA-N 199.209 2.333 0 50 AEAA in-vitro N[C@@H](c1ccccc1F)C1CC1 39952086 ZGPDSOISFOQZLZ-SNVBAGLBSA-N 165.211 2.236 0 50 AEAA in-vitro CC1(C)C=CC[C@H]2C[C@@H]2C1=O 45069805 JAJCERMTYMSKFG-YUMQZZPRSA-N 150.221 2.178 0 50 AEAA C[C@H](CN(C)C)Oc1ccccc1 96026479 RXWUDHRCIIFQQK-SNVBAGLBSA-N 179.263 2.016 0 50 AEAA c1cc(C2CC2)co1 199770982 ANWJGFPAEFSYCF-UHFFFAOYSA-N 108.140 2.157 0 50 AEAA C=CC(=O)N[C@H](C)C1CCC(F)CC1 952885097 YROASWYIMBHPHG-XNWIYYODSA-N 199.269 2.205 0 50 AEAA CNCc1ccc(C(F)(F)F)cc1 161983 YMSMEZAYZIYFGA-UHFFFAOYSA-N 189.180 2.425 0 50 AEAA in-vitro O=Cc1ccc2ncccc2c1 241389 VUAOIXANWIFYCU-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA biogenic,in-vitro Cc1ccc(NC(=O)N(C)C)c(C)c1 395294 VTERNVHPRDIZBC-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA CCC(=O)c1cccc(NC(C)=O)c1 398715 IOJFECVBVAXBCN-UHFFFAOYSA-N 191.230 2.238 0 50 AEAA CC(C)Oc1ccc(C(=O)O)c(F)c1 2512357 LFYMPARUPZDGHJ-UHFFFAOYSA-N 198.193 2.311 0 50 AEAA Fc1cccc(C[C@H]2CCCNC2)c1 2555471 NNRHYTAYBNCEOE-LLVKDONJSA-N 193.265 2.368 0 50 AEAA in-vitro CC1(C)Cc2ccccc2O1 4783366 UJMGZPCKYHBCKU-UHFFFAOYSA-N 148.205 2.400 0 50 AEAA in-vitro CCc1cnccc1Br 34742263 ZSFOQETZPKDUIQ-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro CCc1ccc2cccnc2c1N 205637967 RQCIGPTZVJDCGU-UHFFFAOYSA-N 172.231 2.379 0 50 AEAA OCc1cc(Cl)cc(Cl)c1 165982 VSNNLLQKDRCKCB-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA in-vitro Cc1[nH]c2ccccc2c1CC(=O)O 245044 QJNNHJVSQUUHHE-UHFFFAOYSA-N 189.214 2.103 0 50 AEAA in-vitro Cc1ccc2[nH]ccc2c1 1605250 YPKBCLZFIYBSHK-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA in-vitro Fc1cccc([C@H]2CCCN2)c1 3732302 OADZVVBVXBBMPW-SNVBAGLBSA-N 165.211 2.250 0 50 AEAA in-vitro CCCC[C@H]1CCCCN1 3734596 PCNXNSPEWIRGJO-VIFPVBQESA-N 141.258 2.319 0 50 AEAA in-vitro CSc1sc2ccccc2[n+]1C 4530598 IKGZOUOHCCARCC-UHFFFAOYSA-N 196.320 2.448 0 50 AEAA CNCCCC1CCCC1 8205016 XQXPWKNEZKBRNQ-UHFFFAOYSA-N 141.258 2.176 0 50 AEAA in-vitro COc1ccc(Cl)nc1Cl 79069440 QIWNTQHXQMMULX-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro CCC1CCC(N2CCOCC2)CC1 214736 UXPACUHPXVTRQE-UHFFFAOYSA-N 197.322 2.287 0 50 AEAA O=C(O)c1cc(F)cc(Cl)c1 732122 QFMRANWPGGSNHS-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro Cc1ccc2cccnc2c1O 1233329 LUOZEWPJSYBORW-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA in-vitro O=C(O)/C=C/c1c(F)cccc1F 2539344 JMUOYANNVIFGFN-SNAWJCMRSA-N 184.141 2.063 0 50 AEAA in-vitro Cc1ccc(CO)cc1Cl 2566075 NLRJZTGNCBMNKS-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro Fc1ccc([C@H]2CCCNC2)cc1 14628972 NKQDGXBXNNRWPR-JTQLQIEISA-N 179.238 2.293 0 50 AEAA Cc1cccc(-c2nnc(S)[nH]2)c1 18106013 GKJMGRNQNUBUMM-UHFFFAOYSA-N 191.259 2.069 0 50 AEAA in-vitro COc1cccc(F)c1C 34111854 OKQSKCBILCDERK-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA Cn1ccc2cc(Cl)ncc21 218405402 GRWHITPBGNEHFX-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA Clc1ccncc1Cl 2386413 ZMPYQKNNUHPTLT-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA in-vitro Cc1cccc(Cl)c1C(=O)O 2507913 CEFMMQYDPGCYMG-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro CCOC(=O)[C@H]1CCCCCCC1=O 4262060 OJCDCHCBNASPBS-VIFPVBQESA-N 198.262 2.089 0 50 AEAA in-vitro Cn1nccc1-c1ccccc1 6072269 NLHYNCJBWXKZGP-UHFFFAOYSA-N 158.204 2.087 0 50 AEAA Oc1ccc(-c2ccccc2)nc1 14982989 UAUCJEGMDDNGCV-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro C/C=C\[C@@H](O)CCCC 17377825 WGDUEFYADBRNKG-RZAAKKIOSA-N 128.215 2.114 0 50 AEAA Cc1oc(C(C)(C)C)cc1CO 140818622 HVKNQNXYLSMNMW-UHFFFAOYSA-N 168.236 2.378 0 50 AEAA COC(=O)[C@H](CC(C)C)C(F)(F)F 261137085 NUUSSNKIGVFWPG-LURJTMIESA-N 198.184 2.384 0 50 AEAA C[C@H](C(=O)O)c1ccc(F)cc1 394727 IXSCGBODJGIJNN-LURJTMIESA-N 168.167 2.014 0 50 AEAA in-vitro CCN[C@@H](C)Cc1ccc(OC)cc1 2528038 USBWBBAUWVUJLA-JTQLQIEISA-N 193.290 2.236 0 50 AEAA in-vitro Nc1ccccc1CN1CCCCC1 2599297 ZNEGRJJRCWMFPZ-UHFFFAOYSA-N 190.290 2.255 0 50 AEAA in-vitro CC(C)(C)[C@@H]1CC=C[C@@H](O)C1 45071148 OOEPVZSVTNDRRX-RKDXNWHRSA-N 154.253 2.360 0 50 AEAA CCC[C@H](C)NC(=O)C(C)(C)C 59014339 LUVFRMWJZRIJBM-QMMMGPOBSA-N 171.284 2.337 0 50 AEAA CC(C)OC(F)(F)C(F)F 64370212 AIPBKZUVKDTCOC-UHFFFAOYSA-N 160.110 2.269 0 50 AEAA in-vitro O=C(O)[C@@H]1CC12CCC1(CC1)CC2 575513040 XLKXTJOGQXCRAZ-QMMMGPOBSA-N 180.247 2.432 0 50 AEAA C[C@H]1C[C@H](c2csc(N)n2)CCO1 229887 WYBPUKOFPOGBCT-NKWVEPMBSA-N 198.291 2.008 0 50 AEAA CC1(C)[C@H]2CC[C@@H](CO)[C@@H]1C2 2242637 LDWAIHWGMRVEFR-CIUDSAMLSA-N 154.253 2.051 0 50 AEAA biogenic,in-vitro Cc1cc(F)ncc1Cl 2539940 BJWYJLJRKBPTBA-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro O=C(c1ccccc1O)C(F)(F)F 4290329 HZRXGWSUNPYCQM-UHFFFAOYSA-N 190.120 2.137 0 50 AEAA in-vitro CCCC(F)(F)CC(=O)OCC 34413923 NBTHBUIFJZZLIE-UHFFFAOYSA-N 180.194 2.375 0 50 AEAA C1=C(c2ccccc2)CCOC1 39217028 LXEIQOMFEYLGSU-UHFFFAOYSA-N 160.216 2.490 0 50 AEAA in-vitro C[C@@H]1C(=O)C[C@@H]2CCC[C@@H]21 71786962 GYACDDXRNZTNIC-BIIVOSGPSA-N 138.210 2.012 0 50 AEAA c1ccn2c(C3CC3)ncc2c1 245197899 DBVWFKFSJSQZDG-UHFFFAOYSA-N 158.204 2.212 0 50 AEAA Nc1cccc2c(Cl)cncc12 253496229 ZJAJNJABBFHLAQ-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA O=C(O)c1ccc(-c2ccccn2)cc1 338742 AQIPNZHMXANQRC-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro Cc1cc(OC(F)(F)F)ccc1N 2382224 IIDBMILLZRYZCH-UHFFFAOYSA-N 191.152 2.476 0 50 AEAA in-vitro CCOc1nc(Cl)cc(Cl)n1 2581428 CVMAOIALLIBNNZ-UHFFFAOYSA-N 193.033 2.182 0 50 AEAA in-vitro Cc1cc(F)nc(Br)c1 21981910 CIDWWTCSJWQJQR-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CCOC(=O)c1ccc(Cl)nc1C 71864388 CRQYVOKBIGDOGA-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro C[C@H]1CCN1C(=O)OC(C)(C)C 79669703 QWHDUFSDHJKMJP-ZETCQYMHSA-N 171.240 2.016 0 50 AEAA CC[C@@]12C[C@H]1CCCC2=O 101093412 MXUQYFCVBGRLLS-VXNVDRBHSA-N 138.210 2.156 0 50 AEAA O=C(O)Cc1ccc(F)cc1Cl 155749 CDUSPKFHAVQVRQ-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro Cc1cnc2ccccc2c1C(=O)O 343325 KXCBWEJWVBHYKF-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA O=Cc1cc2ccccc2cc1C=O 1698311 ZIPLKLQPLOWLTM-UHFFFAOYSA-N 184.194 2.465 0 50 AEAA in-vitro C[C@@H]1CCC(=O)C[C@H]1C 4748110 ZDCYWXYPRPCJOY-RNFRBKRXSA-N 126.199 2.012 0 50 AEAA COc1cccc2c1CCC(=O)[C@@H]2C 4825948 NPLOWIQZLLWBKC-MRVPVSSYSA-N 190.242 2.314 0 50 AEAA Fc1ccc2c(c1)CCCN2 19948212 NECDDBBJVCNJNS-UHFFFAOYSA-N 151.184 2.184 0 50 AEAA in-vitro CCn1ccc2cc(C(=O)O)ccc21 20215429 CJGIYGDTQFKWED-UHFFFAOYSA-N 189.214 2.359 0 50 AEAA in-vitro O=C1CCc2cc(S)ccc21 43214703 JXSOLACGWJFJKR-UHFFFAOYSA-N 164.229 2.104 0 50 AEAA CC1(C)CNC[C@H]1c1ccccc1 82163987 JDQKOONKEWWJDJ-NSHDSACASA-N 175.275 2.400 0 50 AEAA in-vitro Nc1c(F)cccc1C1CC1 232138029 IFRXOKRMTNFTGB-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA CC1(F)CC(NC(=O)C2=CCCC2)C1 334541821 LTGVERYKQLJAJL-UHFFFAOYSA-N 197.253 2.104 0 50 AEAA O=C(O)[C@@H]1C[C@@H]2CCCCC[C@@H]21 1772717611 QAIPNVKCPICYDX-XHNCKOQMSA-N 168.236 2.287 0 50 AEAA COc1ccc(C)c(OC)c1 409292 OSNMRWURXNWCGA-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA in-vitro COC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 1602881 ITNHSNMLIFFVQC-DTWKUNHWSA-N 182.263 2.398 0 50 AEAA CC[C@H](C)C[C@H](O)CC 2164129 SECKOSOTZOBWEI-JGVFFNPUSA-N 130.231 2.194 0 50 AEAA in-vitro CCC[C@H](C)C(C)=O 2168402 GYWYASONLSQZBB-LURJTMIESA-N 114.188 2.012 0 50 AEAA in-vitro CC[C@@H](Cc1ccccc1)NC 32219208 ONNVUALDGIKEIJ-NSHDSACASA-N 163.264 2.227 0 50 AEAA in-vitro Clc1cnc(NC2CCCC2)nc1 93536350 IINIBSLXZALIRX-UHFFFAOYSA-N 197.669 2.485 0 50 AEAA Fc1cncc(NN2CCCCC2)c1 148136116 QGSWFPHUTPTQEF-UHFFFAOYSA-N 195.241 2.034 0 50 AEAA CCOc1cccc(C)c1 1693362 UALKQROXOHJHFG-UHFFFAOYSA-N 136.194 2.394 0 50 AEAA O=C1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 1708364 OMIDXVJKZCPKEI-FNCVBFRFSA-N 150.221 2.012 0 50 AEAA CCc1ccccc1C=O 2581180 NTWBHJYRDKBGBR-UHFFFAOYSA-N 134.178 2.062 0 50 AEAA in-vitro OCc1cc(C(F)(F)F)ccc1F 2600084 LFWIVOZRZSAKAL-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro c1cc2c3c(c1)CCCN3CCC2 3860540 DZFWNZJKBJOGFQ-UHFFFAOYSA-N 173.259 2.385 0 50 AEAA in-vitro CCCCNC(=O)N1CCC(C)CC1 6726755 GASMLRFTKRLWLW-UHFFFAOYSA-N 198.310 2.228 0 50 AEAA Cc1ccc(OC[C@@H](C)N)cc1C 11849663 KTZHAJSXBVUZEA-SNVBAGLBSA-N 179.263 2.029 0 50 AEAA c1cnc2[nH]c(C3CC3)cc2c1 19346854 IOCSCGNRPAICJD-UHFFFAOYSA-N 158.204 2.440 0 50 AEAA in-vitro Cc1cc2c(C(=O)O)cccc2[nH]1 39200561 NUBJHNKCWFUFKW-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA Cc1c(F)cc(Cl)cc1CN 79387453 YAIIFWZZQLTFLO-UHFFFAOYSA-N 173.618 2.246 0 50 AEAA CC(C)c1ccccc(=O)c1 136398982 IZLGYGGHVBUAQC-UHFFFAOYSA-N 148.205 2.170 0 50 AEAA CCOC(OCC)[C@@H](C)CC 142526580 PAPSQZAQCBGYCJ-QMMMGPOBSA-N 160.257 2.432 0 50 AEAA COc1c(F)c(F)cc(F)c1F 406983 AXCOCGJDERQVDK-UHFFFAOYSA-N 180.100 2.252 0 50 AEAA in-vitro Fc1ccccc1CNC1CC1 795097 UZYPFBRRGVZJNV-UHFFFAOYSA-N 165.211 2.078 0 50 AEAA CC1(C)CCCC(C)(C)N1 1680076 RKMGAJGJIURJSJ-UHFFFAOYSA-N 141.258 2.317 0 50 AEAA in-vitro O=Cc1cc(-c2ccccc2)on1 4291235 QRHAQXZGSWFBOK-UHFFFAOYSA-N 173.171 2.154 0 50 AEAA in-vitro CCNCCOc1cccc(CC)c1 19094279 XPKLEBVBELURRY-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro CC1(C)C=CC[C@@H]2C[C@@H]2C1=O 43761525 JAJCERMTYMSKFG-SFYZADRCSA-N 150.221 2.178 0 50 AEAA CCc1ncc(Cl)nc1Cl 104458934 DFBWJMOXILDMOX-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA CCc1n(C(C)C)cc[n+]1C(C)C 142933033 ZODPNVMIDHMUFH-UHFFFAOYSA-N 181.303 2.500 0 50 AEAA Fc1ccc2c(c1)CC=C2 146176279 FSLIIWBFAARILH-UHFFFAOYSA-N 134.153 2.395 0 50 AEAA FC1(F)CC[C@H](Cn2ccnc2)C1 300861150 KQUJJRJFJGAVGP-QMMMGPOBSA-N 186.205 2.319 0 50 AEAA Cc1ccc([C@@H](O)C2CC2)cc1 1627109 MRBYWQHXPYOYEW-LLVKDONJSA-N 162.232 2.438 0 50 AEAA CC[C@@H]1Cc2ccccc2C1=O 2569923 GIUDGQPFOOPWIQ-MRVPVSSYSA-N 160.216 2.452 0 50 AEAA in-vitro N[C@H]1CCCc2sccc21 3164429 VPBWFYNSOJYNJP-ZETCQYMHSA-N 153.250 2.084 0 50 AEAA in-vitro CCOc1ccc(C)cc1[C@@H](C)N 3705378 FDDGURVZELXKTB-SECBINFHSA-N 179.263 2.413 0 50 AEAA O=Cc1cnc2[nH]ccc2c1Cl 14401143 SVRMXFJXIGCKII-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro Nc1cc(C(F)(F)F)cc(Cl)n1 20357572 CREQAXQASINAFR-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro Cc1nc2cc(Cl)c(N)cc2o1 20357603 VZICVFYCZDSEFK-UHFFFAOYSA-N 182.610 2.372 0 50 AEAA in-vitro CN(C)C(C)(C)C(=O)c1ccccc1 71773047 KKHXIMPKTLEIIX-UHFFFAOYSA-N 191.274 2.210 0 50 AEAA Cc1ccc2c(c1)C(=O)CS2 82404223 FDUUXIYDLKFEPF-UHFFFAOYSA-N 164.229 2.283 0 50 AEAA in-vitro Fc1ccc(S)cc1 164668 OKIHXNKYYGUVTE-UHFFFAOYSA-N 128.171 2.114 0 50 AEAA NCC1(c2ccc(Cl)cc2)CC1 394778 VXHKUEKHNVGRTP-UHFFFAOYSA-N 181.666 2.330 0 50 AEAA in-vitro CNC(=O)Nc1ccc(C)c(C)c1 396783 SEWYZAWYFWTSLS-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA Cn1cc(C=O)c2cc(F)ccc21 1235081 ZBZJEWSFESAGMQ-UHFFFAOYSA-N 177.178 2.130 0 50 AEAA in-vitro O=Cc1ccc2cccnc2c1 2379809 WINWAFCAQPFBQA-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA CC(C)c1noc([C@H]2CCCCN2)n1 19089640 QSFLIDKBFXPPIK-MRVPVSSYSA-N 195.266 2.008 0 50 AEAA in-vitro O=C1C[C@@H]2CC[C@H](C1)N2C1CCCC1 19089994 SEQOWFVBIFCUEJ-PHIMTYICSA-N 193.290 2.125 0 50 AEAA O[C@H](c1ccc(F)cc1)C(F)(F)F 38301846 BDQHSIMDNYIOMB-SSDOTTSWSA-N 194.127 2.421 0 50 AEAA in-vitro COC(=O)CSc1cccc(C)c1 40695604 HWYAAFRARFOFHC-UHFFFAOYSA-N 196.271 2.260 0 50 AEAA Nc1nc(Cl)cc2ccccc12 85385238 FAWJUIIKIDIXHD-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA O[C@@H]1C=C2[C@H]3CCC[C@@H](C3)[C@@H]2C1 101080889 GPIVXAKVGUQXEF-CKEKPRIKSA-N 164.248 2.114 0 50 AEAA CC(C)C(=O)[C@@H]1CCCCCC1=O 112750694 XZOFBVSEEBMFHC-SECBINFHSA-N 182.263 2.361 0 50 AEAA CC(C)c1c(F)cncc1F 147049591 HKTWJNUXXLBTQG-UHFFFAOYSA-N 157.163 2.483 0 50 AEAA FC(F)c1cnc(Cl)cn1 212201116 NYMRAHMPYOURFV-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA CC[C@H]1CCC(=O)C[C@H]1N(C)C(C)C 725361249 MRCYPDSPEPVLPY-CMPLNLGQSA-N 197.322 2.474 0 50 AEAA CSc1ccc(CC(=O)O)cc1 155934 AHMLFHMRRBJCRM-UHFFFAOYSA-N 182.244 2.036 0 50 AEAA in-vitro CC(=O)O[C@H]1CCCC[C@@H]1C 410219 AKIIJALHGMKJEJ-CBAPKCEASA-N 156.225 2.128 0 50 AEAA in-vitro OCCCSc1ccccc1 2172931 FVEHGQLDHXJKER-UHFFFAOYSA-N 168.261 2.161 0 50 AEAA in-vitro CCc1n[nH]c(=S)n1C(C)C 2569117 QWSRQDOKMZEDAI-UHFFFAOYSA-N 171.269 2.084 0 50 AEAA CCOC(=O)Cc1cccc(Cl)c1 6731809 SLNHJHHDMDGTGB-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA in-vitro Cc1cc(Cl)nc(C(F)(F)F)n1 16678689 UZGKRWRIUHIHDE-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA CCn1cnc2ccc(F)cc21 38537715 MEBNRZLGXNIYAE-UHFFFAOYSA-N 164.183 2.195 0 50 AEAA in-vitro C[C@@H](O)c1ccc(C(F)(F)F)cn1 145000589 SLIPRZYFPIINFG-RXMQYKEDSA-N 191.152 2.154 0 50 AEAA in-vitro Fc1cccnc1S[C@@H]1CCOC1 334659428 ALUVSRXYFLOYAH-SSDOTTSWSA-N 199.250 2.102 0 50 AEAA CC(=O)c1cccc2ncc(N)cc12 584907080 ZMQJGBQPQIDNIZ-UHFFFAOYSA-N 186.214 2.020 0 50 AEAA O=C1CCCN1/C=C/c1ccsc1 849477397 CWFZLEJXFMGAFQ-ZZXKWVIFSA-N 193.271 2.341 0 50 AEAA Cc1nc2ccccc2nc1C 61492 FKHNZQFCDGOQGV-UHFFFAOYSA-N 158.204 2.247 0 50 AEAA in-vitro Nc1cccc(OC(F)(F)F)c1 164780 SADHVOSOZBAAGL-UHFFFAOYSA-N 177.125 2.167 0 50 AEAA CN1CCc2cccc(Cl)c2CC1 900633 RSRUDTPYRBLHEO-UHFFFAOYSA-N 195.693 2.370 0 50 AEAA in-vivo CCc1ccsc1 1995154 SLDBAXYJAIRQMX-UHFFFAOYSA-N 112.197 2.311 0 50 AEAA endogenous,in-man COc1ccc(Cl)cc1OC 2018299 RXJCXGJKJZARAW-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA in-vitro Cc1ccc(C[C@H]2CCCN2)cc1 3732330 GEWCVCGRSMUACB-GFCCVEGCSA-N 175.275 2.290 0 50 AEAA in-vitro CN(C)CCCNCC1CCCCC1 10435620 XDQOFEVLEOMQTJ-UHFFFAOYSA-N 198.354 2.108 0 50 AEAA N[C@H]1CCC[C@@H]1Cc1ccc(F)cc1 22130021 QDTQPMOMFUJZMV-PWSUYJOCSA-N 193.265 2.496 0 50 AEAA CC(=O)[C@@]1(C)C=CCCC1 33822501 ZBPMOIMZRMEYAQ-VIFPVBQESA-N 138.210 2.322 0 50 AEAA Cc1cccc(C(=O)c2ncco2)c1 43210557 BVKZBYGGVZJBIF-UHFFFAOYSA-N 187.198 2.214 0 50 AEAA COc1ncc(Cl)cc1Cl 85221702 XMASGFYUZZRWOE-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA CC(=O)[C@H]1COc2c(C)cccc2C1 675063467 FSENJJBQSISMAF-LLVKDONJSA-N 190.242 2.135 0 50 AEAA COc1cc(C)c(C=O)cc1C 586270 KYHULTSMPDXSLR-UHFFFAOYSA-N 164.204 2.125 0 50 AEAA in-vitro C[C@H](c1cccc(O)c1)N(C)C 1577510 GQZXRLWUYONVCP-MRVPVSSYSA-N 165.236 2.015 0 50 AEAA in-vitro CCCCSC 2031624 WCXXISMIJBRDQK-UHFFFAOYSA-N 104.218 2.150 0 50 AEAA CNCc1nc2ccccc2s1 4206956 XRUPROQYVHMNDL-UHFFFAOYSA-N 178.260 2.016 0 50 AEAA in-vitro N[C@H]1CCCCc2ccccc21 5934753 UFBOKWPYNNXYIS-NSHDSACASA-N 161.248 2.413 0 50 AEAA in-vitro Cc1cc(C2CCOCC2)ccn1 8701041 RJVIQJANSNUBPG-UHFFFAOYSA-N 177.247 2.284 0 50 AEAA CC[C@@H](C)C(=O)CC(=O)c1ccco1 388702128 ODRBPNKIPSNTRF-MRVPVSSYSA-N 194.230 2.468 0 50 AEAA CCN(CC)[C@H]1CC(=O)CC[C@H]1C 725362961 XIFCXABPBMCDHE-KOLCDFICSA-N 183.295 2.086 0 50 AEAA O=C(O)c1cc2c(F)cccc2[nH]1 2582711 KBWWCYDFHITBFO-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro CC(C)n1cnc2cnc(Cl)nc21 4243263 RIBKWYDHQVKCIF-UHFFFAOYSA-N 196.641 2.061 0 50 AEAA in-vitro CC(=O)CC(=O)SC(C)(C)C 4521975 FXOMETKMHQLOHH-UHFFFAOYSA-N 174.265 2.024 0 50 AEAA Cc1ccc(N(C)N=O)cc1 4948331 NEIPHSHFJXGGOS-UHFFFAOYSA-N 150.181 2.113 0 50 AEAA CCOc1ccc2nc(N)sc2c1 13099329 KOYJWFGMEBETBU-UHFFFAOYSA-N 194.259 2.277 0 50 AEAA in-vitro CCCN[C@@H](C)C(C)C 19091303 FUUDGATULFIMIN-QMMMGPOBSA-N 129.247 2.031 0 50 AEAA in-vitro CC(C)(C)OC(=O)C=C1CCOCC1 95629919 OLTQCCDQAVEAIU-UHFFFAOYSA-N 198.262 2.065 0 50 AEAA O[C@H]1C[C@@H](Sc2ccccc2)C1 536953213 IAIRIZALZISLEE-WAAGHKOSSA-N 180.272 2.302 0 50 AEAA Cc1scc(C(=O)O)c1C 334221 METLBUIFJAMVMV-UHFFFAOYSA-N 156.206 2.063 0 50 AEAA in-vitro CC(C)Oc1ccc(C(=O)O)cc1 389762 ZVERWTXKKWSSHH-UHFFFAOYSA-N 180.203 2.172 0 50 AEAA biogenic,in-vitro C/C=C/C=C/C 1699550 APPOKADJQUIAHP-GGWOSOGESA-N 82.146 2.139 0 50 AEAA CC(=O)Cc1ccc(C)cc1C 2558093 FLJZOSDPXZBDJB-UHFFFAOYSA-N 162.232 2.435 0 50 AEAA COc1ccc(C)c(C)c1 2567994 LVUBSVWMOWKPDJ-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA C[C@@H]1C[C@@H]1c1ccncc1 8701087 PNZKSTJEQXQXGJ-APPZFPTMSA-N 133.194 2.205 0 50 AEAA CNCc1cccc(C)c1C 33414665 GTLDXGZOKFSBMF-UHFFFAOYSA-N 149.237 2.023 0 50 AEAA in-vitro Cc1c(F)ccc(F)c1F 64219853 VLXRWIKZIXEYRM-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA COc1cccc([C@@H]2C[C@H]2C(=N)O)c1 334326863 LQQHMBSJZKVYFA-VHSXEESVSA-N 191.230 2.334 0 50 AEAA Cc1ccc(O)c(C)c1 1672873 KUFFULVDNCHOFZ-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA in-vitro CCc1cc(Cl)nc(C)n1 8698460 JQRFVVPNKXQKBM-UHFFFAOYSA-N 156.616 2.001 0 50 AEAA in-vitro CCNc1ccc(Cl)cc1C(=O)O 33494551 DSSAJVLTBRCVQP-UHFFFAOYSA-N 199.637 2.470 0 50 AEAA in-vitro Nc1cccc(C2CC2)c1F 143976492 LVAAGJMVIORRFG-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA CCOc1cccc(-c2cc[nH]n2)c1 1245313207 PVWZRRBSBDZWJO-UHFFFAOYSA-N 188.230 2.475 0 50 AEAA Oc1ccc(F)c2ccncc12 1857779988 QAXXAAKQBQXXMP-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA COc1cc(Cl)ccc1C(=O)O 155946 UFEYMXHWIHFRBX-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro O=C1CCC[C@@H](c2ccccc2)N1 343332 DVPYHFDURADIIA-JTQLQIEISA-N 175.231 2.028 0 50 AEAA in-vitro Cc1cccc(NC(=O)C2CC2)c1 363574 VSELQIUIVXSQKX-UHFFFAOYSA-N 175.231 2.344 0 50 AEAA CCOC(=O)Cc1cccc(C)c1 404412 RVIWPVAVHHVQIR-UHFFFAOYSA-N 178.231 2.101 0 50 AEAA in-vitro CC(=O)CCC(=O)OC1CCCCC1 1688161 PQJDSRWCTFIVMD-UHFFFAOYSA-N 198.262 2.232 0 50 AEAA C[C@H](CO)CC(C)(C)C 2045799 ZNRVRWHPZZOTIE-ZETCQYMHSA-N 130.231 2.051 0 50 AEAA in-vitro Sc1ccccc1C1=CCCN1 2519012 HMWZARBFLWKQFG-UHFFFAOYSA-N 177.272 2.310 0 50 AEAA Cc1cccc(C)c1C=O 2582001 QOJQBWSZHCKOLL-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA in-vitro Cc1ccc(CSCCN)cc1 4206146 LGOBOBXQLWNEPW-UHFFFAOYSA-N 181.304 2.187 0 50 AEAA in-vitro COC(=O)/C=C(/C)c1ccccc1 4825557 TYXHBFGDAZRKNT-HJWRWDBZSA-N 176.215 2.263 0 50 AEAA CC(C)(C)c1cn2cc(N)ccc2n1 6740847 XAGCUBLRYLVAPL-UHFFFAOYSA-N 189.262 2.214 0 50 AEAA CC[C@@H]1Oc2ccc(C)cc2NC1=O 6921130 YEOZOIXXPBOFQV-VIFPVBQESA-N 191.230 2.105 0 50 AEAA CO[C@@H]1CCC(C)=C1Br 34480247 YVHDETWPWHMIHA-ZCFIWIBFSA-N 191.068 2.464 0 50 AEAA CN[C@@H](C)C1CCCCC1 34496755 HMJRHWDZXQWZRU-QMMMGPOBSA-N 141.258 2.175 0 50 AEAA in-vitro O=C(O)c1cscc1C(F)(F)F 166233541 VSTOPVQRSBFSLL-UHFFFAOYSA-N 196.149 2.465 0 50 AEAA N[C@H]1C[C@@H]2CCCCC[C@@H]2C1 250831002 JCGCPPRVIBZTNS-ILWJIGKKSA-N 153.269 2.304 0 50 AEAA Nc1cnc2ccccc2c1Cl 331161 FWICNGJRPKVYQV-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CC(=O)N1CCc2ccc(Cl)cc21 402663 XFRSLHFDUNREPH-UHFFFAOYSA-N 195.649 2.249 0 50 AEAA CSc1ccoc1C 2509929 OQVAOEIMSKZGAL-UHFFFAOYSA-N 128.196 2.310 0 50 AEAA endogenous,in-man COC(=O)CCc1cccc(Cl)c1 2599157 DMMDXXSAQGCQBV-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA CCCNc1ccccc1C(=O)O 5520619 VVXHQGJZORQMOC-UHFFFAOYSA-N 179.219 2.207 0 50 AEAA in-vitro Clc1ccccc1[C@H]1COCCN1 11803329 PNOWMAVKTXSVRY-SNVBAGLBSA-N 197.665 2.001 0 50 AEAA in-vitro COC(=O)/C=C1/CCCC[C@@H]1C 110287388 WPQWBDMYEIECGY-FZGDARCMSA-N 168.236 2.296 0 50 AEAA CC(=O)Sc1ccoc1C 2382899 PQFIBPDAGFGLBY-UHFFFAOYSA-N 156.206 2.227 0 50 AEAA endogenous,in-man c1coc([C@H]2CCCCN2)c1 4234841 MIJFUNGHFNXZGN-MRVPVSSYSA-N 151.209 2.094 0 50 AEAA endogenous,in-man CC[C@H](C)NC(=O)Cc1cccs1 5476770 FZLXJMVDIIFNBT-QMMMGPOBSA-N 197.303 2.205 0 50 AEAA Fc1cc2[nH]cnc2cc1Cl 13656634 YITVVUARATZCAT-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro O=c1[nH]c2ccc(Cl)cc2s1 14984956 PUQHEPFUBPHTCG-UHFFFAOYSA-N 185.635 2.243 0 50 AEAA in-vitro Nc1ccc(-c2cscn2)cc1 15635467 SDJUCFDTGVONMR-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro Cc1c(O)ccc(F)c1C 16159641 DHLAUQGFPHIULU-UHFFFAOYSA-N 140.157 2.148 0 50 AEAA O=Cc1ccc([C@@H]2CCCO2)s1 19089941 MGOHCQMJKSEIMM-QMMMGPOBSA-N 182.244 2.412 0 50 AEAA in-vitro Fc1cc2cn[nH]c2cc1Cl 72193743 LUVOCMOTTTUYOQ-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro Cc1cccc(COC(=O)N(C)C)c1 166867544 IRXUAVIHPKYIFP-UHFFFAOYSA-N 193.246 2.193 0 50 AEAA in-vitro O=Cc1c(O)ccc2ccccc12 157162 NTCCNERMXRIPTR-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA in-vitro CC(=O)c1c(O)cccc1Cl 158038 RUSSVKYJPIADHS-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro COc1cccc(Br)c1 164414 PLDWAJLZAAHOGG-UHFFFAOYSA-N 187.036 2.458 0 50 AEAA in-vitro O=C(O)CSc1cccc(F)c1 15442766 JDPSVGKEJKYOAZ-UHFFFAOYSA-N 186.207 2.002 0 50 AEAA CCCc1cnc(C)nc1Cl 19091761 CDBCAEDPKQHTSE-UHFFFAOYSA-N 170.643 2.391 0 50 AEAA in-vitro CC(C)C[C@H](N)c1ccccn1 37466281 CQQSJHCEEUYAOK-VIFPVBQESA-N 164.252 2.128 0 50 AEAA in-vitro Cn1ncc2ccc(Cl)cc21 40448556 WQLWZVZUGZGPRG-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA Cc1nc(C(=O)O)sc1C(C)(C)C 45205539 QEMIYJXWWQRCRT-UHFFFAOYSA-N 199.275 2.447 0 50 AEAA in-vitro c1ccc([C@H]2CCCCCN2)nc1 51267661 UHHGQPLKNWNWOW-SNVBAGLBSA-N 176.263 2.286 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@@H]1C[C@]2(C)O 111095387 YXIIIGJOEDNXOJ-WEDXCCLWSA-N 154.253 2.194 0 50 AEAA COc1ccc2c(c1)CCCN2 1235051 FRXSZNDVFUDTIR-UHFFFAOYSA-N 163.220 2.053 0 50 AEAA in-vitro CC(C)(C)NC(=O)c1cccc(F)c1 5284058 IJNIXIRXXLODLL-UHFFFAOYSA-N 195.237 2.354 0 50 AEAA CN[C@@H]1CCC[C@H](C)[C@H]1C 36178439 ZNYHMFMQFFSNIH-DJLDLDEBSA-N 141.258 2.031 0 50 AEAA Cc1ncc(Br)s1 39427870 HMVGGGOWCWNMNY-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CC(C)(C)OC(=O)N[Si](C)(C)C 197893282 OQXUKTHUNOHNCG-UHFFFAOYSA-N 189.331 2.346 0 50 AEAA in-vitro C[C@H]1N[C@@H](C)S[C@H](C)S1 245228117 FBMVFHKKLDGLJA-FMCRUOTFSA-N 163.311 2.094 0 50 AEAA endogenous,in-man CCOC(=O)C1=Cc2occc2CC1 261507210 GMCVMEBCFFLTFU-UHFFFAOYSA-N 192.214 2.172 0 50 AEAA Nc1nc(CCC2CC2)cs1 306584537 QELZMJKOWCPONG-UHFFFAOYSA-N 168.265 2.068 0 50 AEAA CCCCCC[C@@H]1C=CC(N)=C1N 514250992 POGYTLZRZMWXMO-SECBINFHSA-N 180.295 2.272 0 50 AEAA O=C(O)/C=C/c1ccccc1Cl 80793 KJRRTHHNKJBVBO-AATRIKPKSA-N 182.606 2.438 0 50 AEAA biogenic,in-vitro c1ccc2[nH]c(C3CC3)nc2c1 800889 ACQZKAMBZDAMRZ-UHFFFAOYSA-N 158.204 2.440 0 50 AEAA in-vitro COc1cccc(F)c1C(C)=O 2567360 POHCKHGBDOTACV-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA c1coc([C@@H]2CCCCCN2)c1 4234889 KEXPGFWECJUYDV-VIFPVBQESA-N 165.236 2.484 0 50 AEAA in-vitro COc1cccc2c1c(C)cn2C 5331154 KEIFWQZGUMLSQG-UHFFFAOYSA-N 175.231 2.495 0 50 AEAA Cc1ccc(CN)c2cccnc12 49584775 MJZJHOJWWBVSGF-UHFFFAOYSA-N 172.231 2.002 0 50 AEAA in-vitro CC(C)Oc1ncc(O)cc1Cl 97758475 FVIXXCVQJCFIJC-UHFFFAOYSA-N 187.626 2.228 0 50 AEAA CC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 104283386 KZJASHFNNVIPCM-XKNYDFJKSA-N 132.206 2.385 0 50 AEAA Nc1ccc(Cl)c(CO)c1Cl 147017658 VWIDWRPRJJQRDL-UHFFFAOYSA-N 192.045 2.068 0 50 AEAA CC(C)Oc1cccc2c1CCNC2 149359623 NELHWAOPKWGWBF-UHFFFAOYSA-N 191.274 2.120 0 50 AEAA CC1(C)CCC[C@H]2CNCC[C@@H]21 225147774 JNHARZXWGWTSDT-UWVGGRQHSA-N 167.296 2.422 0 50 AEAA C[C@@H]1CCCN1c1ccncc1F 641408454 JUBMJHFEECCIPG-MRVPVSSYSA-N 180.226 2.209 0 50 AEAA N[C@H]1c2ccccc2CC12CCC2 1857783221 ZHEKOUYRNBLIRJ-NSHDSACASA-N 173.259 2.413 0 50 AEAA Nc1cccc(C(=O)c2ccccc2)c1 153255 FUADXEJBHCKVBN-UHFFFAOYSA-N 197.237 2.500 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 967521 DSSYKIVIOFKYAU-OIBJUYFYSA-N 152.237 2.402 0 50 AEAA biogenic,fda C1=C(c2ccccc2)CCNC1 1295150 OMPXTQYWYRWWPH-UHFFFAOYSA-N 159.232 2.063 0 50 AEAA in-vivo Cc1noc2c1CCC=CCC2 2518859 IMOIIHXEFQLCEV-UHFFFAOYSA-N 163.220 2.418 0 50 AEAA c1ccc2c(c1)CCCCN2 8698543 MZBVNYACSSGXID-UHFFFAOYSA-N 147.221 2.435 0 50 AEAA in-vitro CC(C)[C@H]1CCCC1=O 60710759 RKZBBVUTJFJAJR-SSDOTTSWSA-N 126.199 2.012 0 50 AEAA in-vitro O=C1CCC(C(F)F)CC1 168738443 UBAVCNQFDDBTHC-UHFFFAOYSA-N 148.152 2.011 0 50 AEAA in-vitro COC(=O)c1ccc2c(c1)[C@H](C)CN2 1772715759 JQBSNNUSBKKJSS-SSDOTTSWSA-N 191.230 2.002 0 50 AEAA CCn1ncc(-c2cccnc2)c1C 2356147663 IEWKYTIGHGHQQO-UHFFFAOYSA-N 187.246 2.273 0 50 AEAA C[C@@H](NC(=O)C1CC1)c1ccccc1 357429 NVEDNAPMXDKXSK-SECBINFHSA-N 189.258 2.274 0 50 AEAA Nc1ccc2[nH]c3ccc(N)cc3c2c1 1681598 YCZUWQOJQGCZKG-UHFFFAOYSA-N 197.241 2.486 0 50 AEAA N[C@H](c1ccccc1)c1ccc(O)cc1 4206134 SORXTEGDLMCGFT-CYBMUJFWSA-N 199.253 2.440 0 50 AEAA in-vitro COc1nccc2ccccc12 13282479 AFWHVAFMAIDVTH-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA [CH2][CH][CH]c1ccccc1 100032913 ICTGSQARZKHWET-UHFFFAOYSA-N 117.171 2.277 0 50 AEAA Clc1ccc2ccoc2n1 138502210 WCNFEYBCPBLZND-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA COc1c(C(=O)O)csc1Cl 160871 CEOFOUVVEMMYDW-UHFFFAOYSA-N 192.623 2.108 0 50 AEAA in-vitro O=C1C2CC3CC(C2)CC1C3 3882578 IYKFYARMMIESOX-UHFFFAOYSA-N 150.221 2.012 0 50 AEAA in-vivo Brc1ccnc2[nH]ccc12 8700530 LEZHTYOQWQEBLH-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC(C)c1cccc(C=O)c1O 34370948 ORJQGHNTYRXBJF-UHFFFAOYSA-N 164.204 2.328 0 50 AEAA Cc1ccc(F)c(S)c1 36533035 UWNWVKXVJLZBPH-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA CC[C@@H]1NCCO[C@@H]1c1ccccc1 37405141 DOMAVIHZFHQQHF-NWDGAFQWSA-N 191.274 2.126 0 50 AEAA CC[C@H](C)NCCNC1CCCCC1 39712263 NVZOBRQHIZYAPZ-NSHDSACASA-N 198.354 2.297 0 50 AEAA OCC1CCC2(CCC2)CC1 44138463 WYUQBTXXIUBCLJ-UHFFFAOYSA-N 154.253 2.339 0 50 AEAA in-vitro Clc1nc2cnccc2s1 59268697 BFMGCAIJTMHHEG-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CC[C@@H]1Oc2c(F)cccc2C1=O 113208499 SBXYCPBWILXJRW-QMMMGPOBSA-N 180.178 2.179 0 50 AEAA CN(CCO)CCC1CCCCCC1 168418609 AJKCJNNBVHOEIC-UHFFFAOYSA-N 199.338 2.271 0 50 AEAA COc1cc(F)cc(C)c1F 263623276 GDYWPGPFUINXNM-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA Oc1ccc(-n2cccc2)cc1 54908 SSRBBYUGRMSIBT-UHFFFAOYSA-N 159.188 2.183 0 50 AEAA CC(C)Oc1cccc(C=O)c1 106336 NOBKCEXLDDGYID-UHFFFAOYSA-N 164.204 2.286 0 50 AEAA CC(C)c1ccc(NN)cc1 153134 ZYATZFJUOXJFPY-UHFFFAOYSA-N 150.225 2.096 0 50 AEAA in-vitro O=C(O)c1c(F)cc(Cl)cc1F 12359237 ZCJKTGPZLLGECQ-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro CNCc1ccc(OC)c(Cl)c1 20927940 UYQLOFIATPMQGW-UHFFFAOYSA-N 185.654 2.068 0 50 AEAA in-vitro O=C(O)CCCc1cccc(F)c1 34407856 SFUDEIQDDYJRKV-UHFFFAOYSA-N 182.194 2.233 0 50 AEAA [C-]#[N+]c1ccc2c(c1)OCCO2 95713359 AAUQOWLQNFIDQL-UHFFFAOYSA-N 161.160 2.009 0 50 AEAA in-vitro CC(C)C[C@]1(C)CCC(=O)O1 142988104 FYCSOGUTPYPJAW-VIFPVBQESA-N 156.225 2.128 0 50 AEAA COc1cc(Cl)cc(O)c1F 212680548 AEGAJRNGTHEBGT-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA CC(C)n1cncc1Br 213379904 DEPIVEKSFICIMI-UHFFFAOYSA-N 189.056 2.227 0 50 AEAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C 239229095 URSHPEXHKVYLIY-DBIOUOCHSA-N 195.306 2.337 0 50 AEAA CC(=O)c1ccc(F)cc1 157311 ZDPAWHACYDRYIW-UHFFFAOYSA-N 138.141 2.028 0 50 AEAA in-vitro C1CC[C@@H]([C@@H]2CCCCO2)OC1 400083 MGYAGUUKOYNYAT-UWVGGRQHSA-N 170.252 2.125 0 50 AEAA CN[C@@H](C)CC1CCCC1 1481766 HFXKQSZZZPGLKQ-QMMMGPOBSA-N 141.258 2.175 0 50 AEAA in-man CCOC(=O)C1C(C)(C)C1(C)C 2167098 JGWIOJNKGNJJLE-UHFFFAOYSA-N 170.252 2.232 0 50 AEAA CCOC(=O)CC(=O)CC1CCCC1 2518220 NSNBPUDFVSNTOM-UHFFFAOYSA-N 198.262 2.089 0 50 AEAA in-vitro O=C(O)c1cccc2c1CCCC2 3848335 GCFQXKYHWFWGSB-UHFFFAOYSA-N 176.215 2.264 0 50 AEAA in-vitro CC12C[C@@H]3C[C@H](C1)CC(NC=O)(C3)C2 12341404 RODBFIRAFSBMBW-ZYANWLCNSA-N 193.290 2.091 0 50 AEAA Cc1cc(C)c(Br)cn1 26460325 SLMUXUHXAIPROA-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro CC[C@@H](C)Cc1csc(N)n1 149824262 QMEMJQCZBZMQIS-ZCFIWIBFSA-N 170.281 2.314 0 50 AEAA O=C(O)C1CCC(C2CC2)CC1 200580979 MQWHZJSBTAETGQ-UHFFFAOYSA-N 168.236 2.287 0 50 AEAA CCN[C@@H]1CCC[C@@H](C)[C@H]1C 238852883 HPWAWIARLCZKBB-OPRDCNLKSA-N 155.285 2.421 0 50 AEAA COc1ccc2occc2c1 1744453 JJXPTUWJVQUHKN-UHFFFAOYSA-N 148.161 2.441 0 50 AEAA in-vitro CCC[C@@H](O)[C@@H](C)CC 2164148 JMRDKKYZLXDPLN-JGVFFNPUSA-N 130.231 2.194 0 50 AEAA in-vitro CCOc1ccccc1[C@H](C)N 3705303 LMUHGWYMCFSWBA-QMMMGPOBSA-N 165.236 2.105 0 50 AEAA in-vitro CC(=O)c1nc2ccc(C)cc2[nH]1 11735070 FPPPVFGCSIOVCX-UHFFFAOYSA-N 174.203 2.074 0 50 AEAA in-vitro O=C(O)c1cnc(-c2ccccc2)o1 22114934 PPQVAHVZIBDHDB-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro COc1cc(Cl)cnc1Cl 66054348 PXCQZJSWAAJVCA-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro Cc1nc2cccc(C(=O)O)c2s1 82892275 MBPREMIBRBVZQQ-UHFFFAOYSA-N 193.227 2.303 0 50 AEAA in-vitro Nc1ccc2cc(Cl)ncc2c1 95616362 HLIMWNSGXCNTHV-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Cc1cc(F)c2cc(C(=O)O)[nH]c2c1 307213867 YTEBZVGOPQQHFK-UHFFFAOYSA-N 193.177 2.314 0 50 AEAA CNC(=O)Oc1cc(C)cc(C)c1C 1849935 NYOKZHDTNBDPOB-UHFFFAOYSA-N 193.246 2.330 0 50 AEAA in-vitro CCCOc1ccccc1C(=O)O 2572613 OXOWWPXTTOCKKU-UHFFFAOYSA-N 180.203 2.174 0 50 AEAA in-vitro NOCc1ccc(Cl)cc1Cl 3884000 RWUMUUIIAOFEFC-UHFFFAOYSA-N 192.045 2.384 0 50 AEAA in-vitro CCCC[C@]1(O)CCO[C@@H](C)C1 4156529 GYPARBBQTAWJHK-UWVGGRQHSA-N 172.268 2.107 0 50 AEAA CC[C@@H](CN)Cc1ccccc1 11975203 GGYONGNXNLXRAS-SNVBAGLBSA-N 163.264 2.214 0 50 AEAA in-vitro C1=C[C@]2(CCCO2)[C@]2(C=C1)CCCO2 43762984 WZVGKRROOTXFDR-RYUDHWBXSA-N 192.258 2.211 0 50 AEAA CC[C@H](C)OC(C)(C)OC 71773134 LSQRMBUQPBTVDL-ZETCQYMHSA-N 146.230 2.184 0 50 AEAA CCOCCSc1ccccn1 98214272 UAVRGADSJSCBOJ-UHFFFAOYSA-N 183.276 2.210 0 50 AEAA C[C@@H]1C[C@H]1C(=O)OCc1ccccc1 117274687 UEGDTXGDZZESGT-MWLCHTKSSA-N 190.242 2.386 0 50 AEAA Cc1ccc(-c2nn(C)cc2C)cn1 1875283477 UBOJDCCJOZFMGS-UHFFFAOYSA-N 187.246 2.099 0 50 AEAA O=C1CSc2cc(Cl)ccc2N1 58225 JNPOLSNJHCFNCG-UHFFFAOYSA-N 199.662 2.384 0 50 AEAA in-vitro C/C=C/COC(=O)N(CC)CC 3132599 GPQOETOSFOBIQE-QPJJXVBHSA-N 171.240 2.041 0 50 AEAA COc1cc(Cl)nc(Cl)c1 5285614 MMQWWYZZOZBFHY-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA in-vitro Cc1cc(C)c2c(c1)CCC2=O 5538943 NXOHUHPRFMGJSZ-UHFFFAOYSA-N 160.216 2.432 0 50 AEAA in-vitro COc1ccc2c(c1)NCCC2 8699734 WDKNRIQDGSVRBO-UHFFFAOYSA-N 163.220 2.053 0 50 AEAA in-vitro O=Cc1c(F)ccc2[nH]ccc12 215594746 IDODFOIALPVOEQ-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA CCCC(=O)c1ccc(OC)c(O)c1 238246307 IFKMHGYGQAFYBR-UHFFFAOYSA-N 194.230 2.384 0 50 AEAA Cc1ccc(Cl)cc1O 158233 KKFPXGXMSBBNJI-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro O[C@H](Cc1cccnc1)c1ccccc1 198547 ZIMNTVJROGZISX-CYBMUJFWSA-N 199.253 2.358 0 50 AEAA CC(C)C(=O)N(C)c1ccccc1 302165 ICNHTWKPJHCUEA-UHFFFAOYSA-N 177.247 2.305 0 50 AEAA COc1ccc(Cl)cc1 388374 YRGAYAGBVIXNAQ-UHFFFAOYSA-N 142.585 2.349 0 50 AEAA in-vitro CC(C)COC(=O)Cc1ccccc1 394965 RJASFPFZACBKBE-UHFFFAOYSA-N 192.258 2.428 0 50 AEAA endogenous,in-man C[n+]1cccc(-c2ccccc2)c1 967302 CMJZRLIOGSSFJB-UHFFFAOYSA-N 170.235 2.178 0 50 AEAA CCN[C@@H](C)Cc1ccccc1 1481840 YAGBSNMZQKEFCO-JTQLQIEISA-N 163.264 2.227 0 50 AEAA in-man Oc1ccc2scnc2c1 1509360 BREUOIWLJRZAFF-UHFFFAOYSA-N 151.190 2.002 0 50 AEAA in-vitro Nc1ccccc1OCC(F)(F)F 2555217 JIKIVGTUYSNUPQ-UHFFFAOYSA-N 191.152 2.210 0 50 AEAA in-vitro O=C(O)c1cc2cccc(F)c2[nH]1 3748653 SCWBSQNVKBIKRY-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1O 3831031 NOOLISFMXDJSKH-OPRDCNLKSA-N 156.269 2.440 0 50 AEAA endogenous,in-man CCNc1ccc(F)cc1 4206095 MBSPOYRKNIDVOA-UHFFFAOYSA-N 139.173 2.258 0 50 AEAA in-vitro CC1SCCCS1 4521671 KXROTPXCYDXGSC-UHFFFAOYSA-N 134.269 2.203 0 50 AEAA Cc1n[nH]cc1-c1ccccc1 4692749 XTXZCNATVCIKTR-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro Fc1cccc2c1CCCN2 8699722 JHOUEDHRTBPBDG-UHFFFAOYSA-N 151.184 2.184 0 50 AEAA in-vitro COC(=O)Cc1ccc(C)c(C)c1 8732367 YOOQHVXUOFXSEN-UHFFFAOYSA-N 178.231 2.019 0 50 AEAA O=Cc1cc(-c2ccccc2)no1 12370768 SZXMDUKWIYIKKS-UHFFFAOYSA-N 173.171 2.154 0 50 AEAA in-vitro CC(C)(C)Oc1ccccc1CN 20506836 IIDFZEBQIQFAQR-UHFFFAOYSA-N 179.263 2.323 0 50 AEAA in-vitro CC1(C)Oc2ccccc2C1=O 39246006 YJHCLCWZVSGHRF-UHFFFAOYSA-N 162.188 2.040 0 50 AEAA in-vitro CCN(CC)c1ccc(O)c(C=O)c1 39343193 QXSMPHMHBQPOJJ-UHFFFAOYSA-N 193.246 2.051 0 50 AEAA Cc1ccc(C=O)c(-c2cncnc2)c1 129708288 XDBCVOAWNYQFBJ-UHFFFAOYSA-N 198.225 2.265 0 50 AEAA COc1ccc2[nH]c(=S)sc2n1 299803286 GOXBVWGXZQCEBF-UHFFFAOYSA-N 198.272 2.362 0 50 AEAA CO[C@H](C)c1cnc2ccccn12 1222694940 RHJYTZSPZAEFFC-MRVPVSSYSA-N 176.219 2.042 0 50 AEAA O=C(O)c1ccccc1Cl 330133 IKCLCGXPQILATA-UHFFFAOYSA-N 156.568 2.038 0 50 AEAA in-vitro CC(C)O[C@H]1OC(=O)c2ccccc21 397130 BOOHLBQYHYVQAL-NSHDSACASA-N 192.214 2.281 0 50 AEAA CCc1c(C)c[nH]c1C 1690960 ZEBBLOXDLGIMEG-UHFFFAOYSA-N 123.199 2.194 0 50 AEAA in-vitro Oc1cccc2oc(=S)[nH]c12 1855248 VNDCJUYCWFLPPM-UHFFFAOYSA-N 167.189 2.196 0 50 AEAA in-vitro CNCCCSc1ccccc1 19094200 JTKPZAFRQHLJTA-UHFFFAOYSA-N 181.304 2.388 0 50 AEAA NC(=O)c1csc2ccccc12 32200645 QXJDOADTRZGPJZ-UHFFFAOYSA-N 177.228 2.000 0 50 AEAA CCCCS[C@@H](C)CCN 32919815 MJOKXMNJUVAMMB-QMMMGPOBSA-N 161.314 2.257 0 50 AEAA C[C@@H]1CC[C@H]2CCCC[C@H]2N1 34581460 FJRLSRUBXMUSOC-OPRDCNLKSA-N 153.269 2.317 0 50 AEAA Oc1ccc(O[C@H]2CCCCO2)cc1 36404735 GFBCWCDNXDKFRH-NSHDSACASA-N 194.230 2.298 0 50 AEAA biogenic,in-vitro CC(C)(C)OC(=O)c1ccccc1N 2384239 HDXMPGOKFMBDHJ-UHFFFAOYSA-N 193.246 2.224 0 50 AEAA in-vitro Fc1c(Cl)cnc2[nH]ccc12 44712694 NXFUJGIWFYKQGK-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro NC[C@@H]1CCC[C@@H](C(F)(F)F)C1 72283250 WCQDDUFZBFJYIO-RNFRBKRXSA-N 181.201 2.314 0 50 AEAA in-vitro O=C(O)c1ccccc1C(F)F 77010440 CCADJZMMYROPCV-UHFFFAOYSA-N 172.130 2.322 0 50 AEAA in-vitro Fc1cnccc1C(F)F 77012095 YKZXXQAANXDBTG-UHFFFAOYSA-N 147.099 2.158 0 50 AEAA CCCSC[C@H](NC)C1CC1 81833690 NBQNJHADYKLNRC-VIFPVBQESA-N 173.325 2.128 0 50 AEAA Cc1occ(C(F)(F)F)c1CCN 1772717220 HTYZMWWWLOFZEY-UHFFFAOYSA-N 193.168 2.108 0 50 AEAA O=C(O)/C=C/c1cccc(F)c1F 156153 NVQHKPLMLCHFSU-SNAWJCMRSA-N 184.141 2.063 0 50 AEAA COC(=O)c1ccc(OC(C)C)cc1 2150001 ROEMZKPINYTSKV-UHFFFAOYSA-N 194.230 2.260 0 50 AEAA in-vitro CSc1ccccc1NC(N)=S 2528127 SFMWWKUSCXABIB-UHFFFAOYSA-N 198.316 2.064 0 50 AEAA in-vitro CC(=O)c1ccc2c(c1)C[C@@H](C)O2 3881723 MORJCRDAGOARLY-SSDOTTSWSA-N 176.215 2.213 0 50 AEAA biogenic C1CCCC(NC[C@H]2CCCO2)CC1 4030551 CWMVBRJTIHDXNS-GFCCVEGCSA-N 197.322 2.478 0 50 AEAA Nc1ccccc1Oc1cccnc1 13483604 TXZXPJOTSAXPBZ-UHFFFAOYSA-N 186.214 2.456 0 50 AEAA in-vitro Cc1cccc2c1ccn2CC(=O)O 36947640 NVALGQXRMNJDQV-UHFFFAOYSA-N 189.214 2.034 0 50 AEAA in-vitro Cc1cc(C(=O)O)c2cc[nH]c2c1 108265795 VKVZQKDFQSFGGL-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Nc1ccccc1C1CC1 2803245 JSKOLQWFMXYJAF-UHFFFAOYSA-N 133.194 2.146 0 50 AEAA in-vitro Nc1nnc(CCC2CCCC2)s1 3716248 XPYDQSGIOLGMDQ-UHFFFAOYSA-N 197.307 2.243 0 50 AEAA Cc1ccccc1[C@H](N)C1CC1 3739114 DIDFGEMIEMUSRJ-LLVKDONJSA-N 161.248 2.405 0 50 AEAA in-vitro C1CCC(NC2CCOCC2)CC1 20160529 WGSUEWAHEXYQGS-UHFFFAOYSA-N 183.295 2.088 0 50 AEAA in-vitro Cc1cccc(N)c1Cl 22129869 RQRKMXABSUYQBV-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro CC(F)(F)c1ccncc1 32299480 IEUYVLHLIXKLHF-UHFFFAOYSA-N 143.136 2.193 0 50 AEAA in-vitro O=C1CCC[C@H](c2cccnc2)C1 39111446 YVMAOAQUIBACCC-VIFPVBQESA-N 175.231 2.308 0 50 AEAA in-vitro Cc1ccc(F)cc1N=S=O 96032126 ZDSXDVYQZYPHOA-UHFFFAOYSA-N 171.196 2.162 0 50 AEAA Cc1nc(-c2ccnc(Cl)c2)no1 96171116 XZSHBGHYXUBMFX-UHFFFAOYSA-N 195.609 2.093 0 50 AEAA CSC1=N[C@H]2C=CC=C[C@H]1C=C2 104278257 PSMAPWGZOZXGTB-IUCAKERBSA-N 177.272 2.429 0 50 AEAA Cc1cc(C(=O)O)cc2[nH]ccc12 108265797 VHWGKZPWIMHYHY-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA OCC1CC[C@H]2[C@H](CC1)C2(F)F 1535542728 RUZJNLADVJNGIN-YUMQZZPRSA-N 176.206 2.050 0 50 AEAA O=C1CCCCC[C@@]2(O)CCCC[C@@H]12 1721904 HNJAYISDTLYHBO-CMPLNLGQSA-N 196.290 2.441 0 50 AEAA Cc1ccc(OC[C@@H](C)N)c(C)c1 2507564 CEUODTQHTDWQSN-SNVBAGLBSA-N 179.263 2.029 0 50 AEAA in-vitro CC1(C)CC(=O)C(C)(C)C1 2507848 JDORIKSLMUURSD-UHFFFAOYSA-N 140.226 2.402 0 50 AEAA O=Cc1cccc2cnccc12 2530025 ILRSABOCKMOFGW-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro FC(F)c1cc(C(F)F)[nH]n1 2559437 YYPFZXBEOCAFDL-UHFFFAOYSA-N 168.093 2.285 0 50 AEAA in-vitro CCc1ccccc1NC(=S)NC 5549454 KNFHIVURXPEXMC-UHFFFAOYSA-N 194.303 2.165 0 50 AEAA O=C(O)C1(c2ccc(F)cc2)CCC1 12505714 DLRUUSGLTWPTQG-UHFFFAOYSA-N 194.205 2.332 0 50 AEAA in-vitro COc1ccccc1-c1ccn[nH]1 14807522 KLPGJCMICASHKV-UHFFFAOYSA-N 174.203 2.085 0 50 AEAA in-vitro Cc1cnc(Br)c(F)c1 34084782 OCTPYXPSXKTDIU-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CCN[C@H](C)C(=O)c1cccc(C)c1 95215379 GEKLDGQKEZAPFZ-SNVBAGLBSA-N 191.274 2.176 0 50 AEAA in-vitro O=[S@@](O)c1cc(F)ccc1Cl 162612047 QEGTWZFCLFGWIC-UHFFFAOYSA-N 194.614 2.060 0 50 AEAA FC1(F)CC[C@@H]2NCCC[C@H]2C1 306561232 SLTCUWLWDCLZKB-YUMQZZPRSA-N 175.222 2.174 0 50 AEAA FC1(F)CC[C@H]2CCCN[C@@H]2C1 307441904 ZWMRMHGHVOECKS-HTQZYQBOSA-N 175.222 2.174 0 50 AEAA COc1ccc2c(C)cc(=O)oc2c1 58049 UDFPKNSWSYBIHO-UHFFFAOYSA-N 190.198 2.110 0 50 AEAA biogenic,in-vitro Clc1nccc2cc[nH]c12 2512975 HOHKYYCVFMEBGG-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Fc1cccc2ncnc(Cl)c12 26894460 NRVNUZHSKMEHOT-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@@H]1c1c(F)cccc1F 37380562 ALIVUKPICDOVPV-NTSWFWBYSA-N 198.168 2.153 0 50 AEAA in-vitro O=[S@](O)c1cccc2ccccc12 113632310 ICYDASAGOZFWIC-UHFFFAOYSA-N 192.239 2.420 0 50 AEAA CCc1ccccc1C(=O)[C@H](C)NC 230605742 FHQMNXWCKXZQEW-VIFPVBQESA-N 191.274 2.040 0 50 AEAA in-vitro C1CCN(CC[C@H]2CCCCN2)CC1 68058 SKMHPZXWMNAWGC-GFCCVEGCSA-N 196.338 2.005 0 50 AEAA in-vitro NCc1cc(Cl)cc(Cl)c1 167016 ICIJWOWQUHHETJ-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA in-vitro Cc1cccc(C)c1SCCO 2511112 XCJXICAXYGBKOW-UHFFFAOYSA-N 182.288 2.388 0 50 AEAA CC(=O)c1ccc(F)c(F)c1F 4290137 VCXSJKJNPCPBOM-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA in-vitro O[C@H]1C/C=C\CC/C=C/CCC[C@H]1O 4578961 JLFYUWDLQLQRLO-HEUHQKEESA-N 196.290 2.175 0 50 AEAA CNCCCOc1ccccc1Cl 6681871 YSRGMQHOVYBDLM-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA in-vitro O=C(O)c1ccc(-c2ccco2)nc1 12370508 ALJRNVXLRKHVQF-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro O=C1CCc2cc(F)c(F)cc21 19615597 OSJRTWXVMCRBKZ-UHFFFAOYSA-N 168.142 2.094 0 50 AEAA in-vitro CCOC(=O)c1cc(CC(C)C)on1 26547641 CGNLTWQLWBVTMA-UHFFFAOYSA-N 197.234 2.050 0 50 AEAA FC(F)(F)C(F)(F)Cl 42804200 RFCAUADVODFSLZ-UHFFFAOYSA-N 154.465 2.380 0 50 AEAA endogenous,in-man C[C@@H]1CNc2cc(F)ccc2O1 58235113 AMTHYOLDKMTOCX-ZCFIWIBFSA-N 167.183 2.019 0 50 AEAA COC(=O)C1=C(O)CCCCCC1 101054477 VBGCULVJYWQOPM-UHFFFAOYSA-N 184.235 2.326 0 50 AEAA CC(C)c1csc2ncnc(N)c12 167321701 HPJTZWRLBWJJFN-UHFFFAOYSA-N 193.275 2.397 0 50 AEAA C[C@@H]1CCC(=O)C[C@H]1N1CCCCC1 725363000 XWGVPOQXZZETGY-ZYHUDNBSSA-N 195.306 2.230 0 50 AEAA CC(C)[C@H](N)C1(O)CCCCCCC1 958528218 OUDNKWKCIIMVAW-NSHDSACASA-N 199.338 2.445 0 50 AEAA CNC(=O)Nc1ccc(Cl)cc1C 396546 QEMDCTZUFVIFTO-UHFFFAOYSA-N 198.653 2.400 0 50 AEAA CCC(=O)Nc1cccc(C(C)=O)c1 483018 WPKYWZVHSQINPX-UHFFFAOYSA-N 191.230 2.238 0 50 AEAA in-vitro CC[C@@H](C)[C@H](O)C(C)C 1609567 UCRQJBCLZKHOGX-HTQZYQBOSA-N 130.231 2.049 0 50 AEAA CCCCCCc1nnc(N)s1 2268909 HCBLNSKOAPHNKQ-UHFFFAOYSA-N 185.296 2.243 0 50 AEAA in-vitro COC(F)(F)[C@@H](F)C(F)(F)F 4266058 PKMXTDVNDDDCSY-REOHCLBHSA-N 182.063 2.126 0 50 AEAA in-vitro CCc1c[nH]cc1CC 8700554 XMYRJQYUMXCUNX-UHFFFAOYSA-N 123.199 2.140 0 50 AEAA in-vitro O=Cc1c(Cl)cnc2[nH]ccc12 14401168 PHZFFVFGFZWMFD-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro COC(=O)c1c(C(C)C)csc1N 26516804 XHCWDOFOKWFECU-UHFFFAOYSA-N 199.275 2.240 0 50 AEAA Cc1cncc(Br)c1C 34204070 WWNHLCQMASFRBX-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro CC1(C)C(=O)Cc2ccccc21 39203817 GUHBZTMKWQVBLU-UHFFFAOYSA-N 160.216 2.089 0 50 AEAA CCC(C)(C)NC(=O)C1CCCC1 40161645 LOPCQEAEKUDFES-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA CCCCNc1ccnc(Cl)n1 51849362 IRLFFMNKFRZEFB-UHFFFAOYSA-N 185.658 2.342 0 50 AEAA Cc1c(F)cccc1N=S=O 96032127 HENIWSCQTRPRIR-UHFFFAOYSA-N 171.196 2.162 0 50 AEAA O=C(O)C12CCCC(CC1)CC2 196262532 LRHMIHFOCOIRAS-UHFFFAOYSA-N 168.236 2.432 0 50 AEAA Cc1ncc(NC(=O)OC(C)(C)C)o1 575440749 ZYSOXRVUVDAUCQ-UHFFFAOYSA-N 198.222 2.330 0 50 AEAA FC(F)(F)[C@@H]1CCC2(CC2)NC1 1535542470 BQGOUWKHQULJGX-ZCFIWIBFSA-N 179.185 2.081 0 50 AEAA O=C(O)c1cc2cc(F)ccc2[nH]1 83028 WTXBRZCVLDTWLP-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA biogenic,in-vitro Oc1ccc(-c2ncccc2O)cc1 300822 SQHQOOVDJCKSFC-UHFFFAOYSA-N 187.198 2.160 0 50 AEAA biogenic O[C@@H](c1cccs1)C1CC1 394948 PEZSCBMHDXNXQL-MRVPVSSYSA-N 154.234 2.192 0 50 AEAA C[C@@H](c1ccccc1)n1nccc1N 3440665 IGLWFDGTGHDOKW-VIFPVBQESA-N 187.246 2.075 0 50 AEAA in-vitro CC(C)C[C@@H]1CCCCN1 3734428 BGMFNTCQUCUODA-VIFPVBQESA-N 141.258 2.175 0 50 AEAA in-vitro CC(C)[C@@H]1CCCCCN1 3734867 VZKZJBJGKDYTLW-VIFPVBQESA-N 141.258 2.175 0 50 AEAA in-vitro CC(C)CNCc1ccccc1 5284558 ZELJLECFTLYULH-UHFFFAOYSA-N 163.264 2.432 0 50 AEAA in-vitro CC(C)n1ncc2cc(N)ccc21 8699377 GZEUSNZVGUYGGV-UHFFFAOYSA-N 175.235 2.199 0 50 AEAA S=c1[nH]cnc2ccccc12 11804408 TWWNPUZQYVWXJY-UHFFFAOYSA-N 162.217 2.292 0 50 AEAA in-vitro O=C(O)[C@@H]1CCC[C@@H](C(F)(F)F)C1 12506721 CJMWFGSSEGRSHR-PHDIDXHHSA-N 196.168 2.440 0 50 AEAA in-vitro CC1(C)C(=O)O[C@H]2CCCC[C@@H]21 71773255 UDPKLAUFIVDXJR-YUMQZZPRSA-N 168.236 2.128 0 50 AEAA COc1ncc(C=O)c2ccccc12 95093497 BHEHOJBPPYHICZ-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA CC(C)Oc1ccc(F)c(O)c1 95710711 IGAFZKVUAHEQDV-UHFFFAOYSA-N 170.183 2.319 0 50 AEAA CC1(C)[C@H]2CC[C@H]1C(=O)C2 100191659 DOCLMTQMWGMALI-BQBZGAKWSA-N 138.210 2.012 0 50 AEAA in-vitro CC(C)[C@H]1NCC12CCCC2 299805291 HLTAWPYPYZTWSS-SECBINFHSA-N 153.269 2.175 0 50 AEAA O=Cc1cscc1Br 2245228 ZDVHJQOCVBTMOF-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA in-vitro CC(C)CN1CCCCC1 5759250 BNBLWPUWMNURAX-UHFFFAOYSA-N 141.258 2.128 0 50 AEAA CNCc1cccc(N2CCCC2)c1 12370246 UPWCDHABVAGLNO-UHFFFAOYSA-N 190.290 2.006 0 50 AEAA Nc1ccnc2ccc(Cl)cc12 14988299 ANAOKPHXXDXCAL-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Cc1ccc2nc(N)c(C)cc2c1 19721728 HRQOXEGXIVUULZ-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro Fc1ccc(-c2ncc[nH]2)c(F)c1 82733990 UTESDAIRLAONKQ-UHFFFAOYSA-N 180.157 2.355 0 50 AEAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCCCC1 252661226 UXZOXRIRUGHYJA-URLYPYJESA-N 193.290 2.045 0 50 AEAA CC(C)[C@H]1NCC12CCSCC2 725378688 GWEUYUUZILGGQJ-SECBINFHSA-N 185.336 2.128 0 50 AEAA COc1cc(C)c2cc(C=O)[nH]c2c1 1772717049 QHQFBAPACRYCPZ-UHFFFAOYSA-N 189.214 2.297 0 50 AEAA CCCn1c(C=O)nc2ccccc21 572654 YQXBQNVSLZRMGK-UHFFFAOYSA-N 188.230 2.259 0 50 AEAA in-vitro CCCCC(CO)(CO)CCCC 2387347 OJMJOSRCBAXSAQ-UHFFFAOYSA-N 188.311 2.338 0 50 AEAA C[C@H]1CN([C@@H]2CC[C@@H](C)C2)C[C@@H](C)O1 4021494 MGPMLZMMCLMBFL-WISYIIOYSA-N 197.322 2.284 0 50 AEAA O=C1NC(=O)C(=C2CCCCC2)S1 5171507 OAXPSIPBZAUIDS-UHFFFAOYSA-N 197.259 2.188 0 50 AEAA CCNC(=S)Nc1ccc(C)cc1 17861871 FNGYBATZKHIECN-UHFFFAOYSA-N 194.303 2.301 0 50 AEAA Cc1n[nH]c(-c2ccc(C)c(C)c2)n1 36960764 ZFHZYGHHDVZBAS-UHFFFAOYSA-N 187.246 2.397 0 50 AEAA COc1ccc2c(c1)CC[C@@H](C)N2 39271545 FFNZAVKUPGTJAX-MRVPVSSYSA-N 177.247 2.442 0 50 AEAA Cc1cc(CN)ccc1Cl 64033554 FAVREULOXHXCQX-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro Cc1ccn([C@H](C(=O)O)C(C)C)c1 147413983 NLCNVIXWIUGCPN-VIFPVBQESA-N 181.235 2.078 0 50 AEAA CCCN(CCC)c1cc[nH]n1 150002802 CDEPQWGMWPIJGJ-UHFFFAOYSA-N 167.256 2.036 0 50 AEAA Cc1c[n+](C(C)C)cn1C(C)C 1775975988 NJAIPODEIABFHH-UHFFFAOYSA-N 167.276 2.246 0 50 AEAA Clc1cn2ccsc2n1 124263 WOZMDYAJHVHPMD-UHFFFAOYSA-N 158.613 2.049 0 50 AEAA in-vitro CCC[C@H](O)Cc1ccccc1 1850935 FCURFTSXOIATDW-NSHDSACASA-N 164.248 2.390 0 50 AEAA endogenous,in-man CC(=O)OCc1csc(C(C)=O)c1 19088635 HORYDIOBEXQINE-UHFFFAOYSA-N 198.243 2.014 0 50 AEAA in-vitro C=C[Si](C)(C=C)C=C 169746870 PKRKCDBTXBGLKV-UHFFFAOYSA-N 124.259 2.241 0 50 AEAA NCc1c(F)cccc1C1CC1 307391301 VVBKMEWQRUYJEP-UHFFFAOYSA-N 165.211 2.162 0 50 AEAA Cc1ccc([C@@H](O)c2cccnc2)o1 45881 IAJIUQPRKJRSLJ-NSHDSACASA-N 189.214 2.065 0 50 AEAA in-vitro Cc1ccc2c(N)cccc2n1 171344 UNSLQFMTPYHZDA-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro Cc1cnc(C)c(NC2CCCC2)n1 229130 HVYWEWNNVKZLEW-UHFFFAOYSA-N 191.278 2.448 0 50 AEAA CSc1ccccc1 1688763 HNKJADCVZUBCPG-UHFFFAOYSA-N 124.208 2.409 0 50 AEAA endogenous,in-man Cc1c(Cl)ccc2ccc(=O)[nH]c12 33802103 DCEZIJRNCUFBBA-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA O=C(O)c1c(F)ccc2occc12 212843692 XOPTVRRITNEBNF-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA Cc1c(F)cc(F)cc1/C=C/C(=O)O 263624947 VLFYOEKLUSKHBB-NSCUHMNNSA-N 198.168 2.371 0 50 AEAA Oc1cc(OC2CCCCC2)ccn1 1857780730 IPXHACHSETXLEA-UHFFFAOYSA-N 193.246 2.499 0 50 AEAA CCCc1ccc(CC(=O)O)cc1 225414 CNMLOXDIFVZRNO-UHFFFAOYSA-N 178.231 2.266 0 50 AEAA in-vitro O[C@@H](c1ccccc1)c1ccccn1 239414 UYESUYBXKHPUDU-LBPRGKRZSA-N 185.226 2.163 0 50 AEAA Cc1ccc(C=O)c(F)c1F 2382364 YCTVOFSIRYUUAN-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA in-vitro O=C1CCSc2ccccc2N1 4887133 VNUDPFLTWOKTKQ-UHFFFAOYSA-N 179.244 2.121 0 50 AEAA in-vitro CC(C)COc1ccccc1N 9239450 YZVXNNKOFAIRIS-UHFFFAOYSA-N 165.236 2.304 0 50 AEAA in-vitro CC(C)(C(=O)O)c1ccc(F)cc1 14000276 IOSAIRIBZLAABD-UHFFFAOYSA-N 182.194 2.188 0 50 AEAA in-vitro CCCC(=O)Cc1ccco1 19092647 NIVNFVHGZUNULS-UHFFFAOYSA-N 152.193 2.191 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@@H]1c1ccccc1F 31829254 OLDXGEXZLWOGJN-HTQZYQBOSA-N 180.178 2.014 0 50 AEAA in-vitro CCc1cc2ccccc2nc1N 32099232 OVRNVKCPIGEHII-UHFFFAOYSA-N 172.231 2.379 0 50 AEAA in-vitro Fc1cccc(F)c1S 36533029 PALORHWWZVBSLZ-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA O=C(O)Cc1cccc(F)c1Cl 44374932 JNMBDAACHFCAKX-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro COc1c(C)ccc(F)c1F 146114415 HPIXTZBYAMFTQZ-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA C[Si]1(C)CCC1 170157877 YQQFFTNDQFUNHB-UHFFFAOYSA-N 100.237 2.099 0 50 AEAA NC(=O)c1cc2ccccc2s1 42562 GYSCBCSGKXNZRH-UHFFFAOYSA-N 177.228 2.000 0 50 AEAA in-vitro COc1ccc(OC)c2[nH]ccc12 79050 OUDGAYDZZUTPPC-UHFFFAOYSA-N 177.203 2.185 0 50 AEAA CCc1cccc(CC)c1N 967715 FOYHNROGBXVLLX-UHFFFAOYSA-N 149.237 2.394 0 50 AEAA endogenous,in-man CC[C@H](Oc1ccc(F)cc1)C(=O)O 4520669 IDVASMZXSNTIEL-VIFPVBQESA-N 198.193 2.068 0 50 AEAA in-vitro CCCNC(=O)c1ccc(C)c(C)c1 5430929 IRPONPOUPKWFNK-UHFFFAOYSA-N 191.274 2.443 0 50 AEAA O=C(Nc1cccc(F)c1)C1CC1 6331340 WCFZANFKFFEIBD-UHFFFAOYSA-N 179.194 2.174 0 50 AEAA CC(C)(C)C(=O)NC1CCCCC1 11639065 IDQKJTPEUNXEDP-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA CCCOc1ccc(CNC)cc1 19776907 LURCNPYKJBXGPS-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA COc1cc2c(cc1Cl)CCC2=O 25724879 XIUZEIYKEBEXIB-UHFFFAOYSA-N 196.633 2.478 0 50 AEAA in-vitro C=Cc1cnccc1C 34327568 RPNFBXZFXRYWKN-UHFFFAOYSA-N 119.167 2.033 0 50 AEAA O[C@@H](c1ccc(F)cc1)C(F)(F)F 38301845 BDQHSIMDNYIOMB-ZETCQYMHSA-N 194.127 2.421 0 50 AEAA in-vitro O=C1CCC[C@@H](c2cccnc2)C1 39111445 YVMAOAQUIBACCC-SECBINFHSA-N 175.231 2.308 0 50 AEAA in-vitro CCC(=O)N[C@H](C)c1ccc(F)cc1 40456237 JNZVMMGACWAABP-MRVPVSSYSA-N 195.237 2.413 0 50 AEAA NCc1ccc(F)c2ccccc12 44248797 ASTXAGNCIQOMGX-UHFFFAOYSA-N 175.206 2.438 0 50 AEAA O=Cc1cc(O)cc(C(F)(F)F)c1 80441123 NEQXALZOVLWZSE-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro Oc1coc2ccccc12 100385449 RRZMBTOLAQISOU-UHFFFAOYSA-N 134.134 2.138 0 50 AEAA C=C[Si](C)(C)c1ccccc1 170172662 QDEZCOQKJSRQNN-UHFFFAOYSA-N 162.308 2.327 0 50 AEAA in-vitro Nc1ccc(F)c(C(F)F)c1F 263620183 QUZDNISRAQLMFK-UHFFFAOYSA-N 179.116 2.485 0 50 AEAA Nc1ncc(-c2cccs2)s1 246298 ZRAMCXSKRBJHHU-UHFFFAOYSA-N 182.273 2.454 0 50 AEAA O=CN[C@H]1CCCCc2ccccc21 392648 HVRYQCBNUSNLGC-LBPRGKRZSA-N 189.258 2.200 0 50 AEAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1O 967511 NOOLISFMXDJSKH-AEJSXWLSSA-N 156.269 2.440 0 50 AEAA endogenous,in-man O=Nc1ccc(O)c(Cl)c1 4786636 RHTVYQUNDOIUHF-UHFFFAOYSA-N 157.556 2.444 0 50 AEAA C[C@H]1CCNCC(C)(C)C1 6037602 YBRAVTNTXVZNMD-QMMMGPOBSA-N 141.258 2.032 0 50 AEAA O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 8602618 UPMAOXLCTXPPAG-OPRDCNLKSA-N 154.253 2.338 0 50 AEAA CC(C)(C)c1cc(C=O)ccn1 26459485 SDZDTMNDMLTMKX-UHFFFAOYSA-N 163.220 2.192 0 50 AEAA O=C1CC[C@@H]1COCc1ccccc1 34450113 ZHZONFNMAUYUJB-LLVKDONJSA-N 190.242 2.182 0 50 AEAA Cc1ccc([C@@H]2OCCN[C@@H]2C)cc1 36965094 NWNCIXFIIDVRKE-ZYHUDNBSSA-N 191.274 2.044 0 50 AEAA O=C(O)C12CC(c3ccccc3)(C1)C2 96024427 MVSLMXUOSHYKID-UHFFFAOYSA-N 188.226 2.193 0 50 AEAA in-vitro C1=C[C@H]2C[C@H]1[C@H]1C=C[C@H]2C1 104952372 BTABMLNUVPIXEM-XKNYDFJKSA-N 132.206 2.385 0 50 AEAA C[C@H](N)Cc1occc2cccc1-2 1775953697 KRQGRFQYQTVGNH-QMMMGPOBSA-N 175.231 2.274 0 50 AEAA O=Cc1cc(C(F)F)cs1 1775956569 BFRIGBSLFOSPET-UHFFFAOYSA-N 162.160 2.498 0 50 AEAA COc1ccc(N(C)C(C)=S)cc1 409903 KTQQGDIKHMFWST-UHFFFAOYSA-N 195.287 2.479 0 50 AEAA CCCC1(O)CCCC1 1615757 GJEILRJIINEWJO-UHFFFAOYSA-N 128.215 2.092 0 50 AEAA in-vitro CC(C)(CN)c1c[nH]c2ccccc12 2018765 BRRFYKZLWPFRQZ-UHFFFAOYSA-N 188.274 2.404 0 50 AEAA in-vitro Cc1cccc(CSCC(=O)O)c1 3887635 RHZMAMPKKQBGSV-UHFFFAOYSA-N 196.271 2.313 0 50 AEAA in-vitro COc1ccc2cc[nH]c2c1C 14985853 WUDWEEBAUNNAIA-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA in-vitro Cc1ccc(CCC(=O)O)s1 20329049 ISSMIUCXAYRJPT-UHFFFAOYSA-N 170.233 2.074 0 50 AEAA in-vitro CCCCCC(=O)[C@H](C)C(C)=O 32167539 BGVBGAIWXAXBLP-MRVPVSSYSA-N 170.252 2.361 0 50 AEAA endogenous,in-man CCN(CC)C(=O)c1ccsc1 32731165 DMGZZYONMSPHOF-UHFFFAOYSA-N 183.276 2.230 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](N)C2 100018633 MDFWXZBEVCOVIO-XKSSXDPKSA-N 153.269 2.160 0 50 AEAA in-vitro CC1(C)COc2ccc(O)cc21 138075929 GCNUJBALSVICIR-UHFFFAOYSA-N 164.204 2.062 0 50 AEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12 231200575 BJLRAKFWOUAROE-PZWNZHSQSA-N 192.258 2.150 0 50 AEAA CCC[C@H](N)[C@@]1(O)CCC[C@H](C)C1 958527920 IPQOXRPEZFIUNN-GARJFASQSA-N 185.311 2.055 0 50 AEAA O=C(O)[C@]12C[C@H]1[C@H](c1ccccc1)C2 1772799869 VHFULZHJFFLFMA-JBLDHEPKSA-N 188.226 2.265 0 50 AEAA CC(C)CC(=O)Nc1ccc(O)cc1 362825 NFPBLAFQZXIWSX-UHFFFAOYSA-N 193.246 2.377 0 50 AEAA in-vitro NSc1nc2ccccc2s1 409736 GPNLWUFFWOYKLP-UHFFFAOYSA-N 182.273 2.262 0 50 AEAA COc1cccc(-c2ccn[nH]2)c1 2388330 JAZQIOZMPNVSII-UHFFFAOYSA-N 174.203 2.085 0 50 AEAA in-vitro [O-][n+]1ccccc1/C=C/c1ccccc1 4114517 HLPYKDBFDQXXAM-MDZDMXLPSA-N 197.237 2.490 0 50 AEAA Nc1cccc(C(F)(F)F)c1 6535059 VIUDTWATMPPKEL-UHFFFAOYSA-N 161.126 2.288 0 50 AEAA in-vitro Nc1ccccc1C(=O)C(F)(F)F 20281924 ZJPHDPZUAINCNU-UHFFFAOYSA-N 189.136 2.014 0 50 AEAA in-vitro Cc1ccc(C2CC2)cc1CN 530248055 GVSOOSWHUIHHSR-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA Cc1[nH]c2ccccc2c1C=O 164956 CYZIVXOEJNAIBS-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA CCCCCCOC(=O)CC(C)=O 2522827 QNZLAXONNWOLJY-UHFFFAOYSA-N 186.251 2.089 0 50 AEAA O=C(O)c1ccc2c(c1)CCCC2 4219010 RSWXAGBBPCRION-UHFFFAOYSA-N 176.215 2.264 0 50 AEAA in-vitro C/C=C(\C)C(=O)O[C@@H](C)CC 4529617 UKJTZSWULQNVJI-IVGLGHLBSA-N 156.225 2.294 0 50 AEAA COc1ccccc1CNC(C)C 8728584 CWHRRDWIVPFDOQ-UHFFFAOYSA-N 179.263 2.193 0 50 AEAA in-vitro C[C@H](c1cccc(C=O)c1)N(C)C 19090341 VVBTYDOIRBJCJZ-SECBINFHSA-N 177.247 2.122 0 50 AEAA in-vitro COc1ccc(C(C)=O)c(N)c1Cl 21982986 MVFUMUMEMBVBLZ-UHFFFAOYSA-N 199.637 2.133 0 50 AEAA CCc1ccc(Cl)nc1 38282036 HJQDSJJSRDWZIA-UHFFFAOYSA-N 141.601 2.297 0 50 AEAA Fc1ccnc(C(F)(F)F)c1F 220142574 DFKWTOOTHRSBAP-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA c1cn(C2CC2)c(-c2cnsc2)n1 1875243397 FWAGPKUPPJSIGF-UHFFFAOYSA-N 191.259 2.342 0 50 AEAA COC(=O)c1ccc(Cl)cc1 167098 LXNFVVDCCWUUKC-UHFFFAOYSA-N 170.595 2.127 0 50 AEAA in-vitro CC(=O)c1cc(F)cc(F)c1 2584338 OXJLDNSPGPBDCP-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro CN1CCc2[nH]c3ccccc3c2C1 3164285 FYHWPFXPFFPQRT-UHFFFAOYSA-N 186.258 2.156 0 50 AEAA biogenic,in-vitro Brc1ccc2c(c1)CCO2 4241616 UDWFSJAYXTXMLM-UHFFFAOYSA-N 199.047 2.384 0 50 AEAA CCC(=O)c1ccc(N(C)C)cc1 5138666 ONCICIKBSHQJTB-UHFFFAOYSA-N 177.247 2.345 0 50 AEAA in-vitro O=Cc1cc(CN2CCCC2)cs1 16943329 XVGJHCFLKVCPRK-UHFFFAOYSA-N 195.287 2.156 0 50 AEAA in-vitro COc1c(F)ccnc1C(F)(F)F 238411526 CSLULTBFDNUIKH-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC[C@H](C)c1ccc(O)c(N)c1 157393 XKJRYOAGNVYYIU-ZETCQYMHSA-N 165.236 2.488 0 50 AEAA in-vitro Sc1nnc(-c2cccs2)o1 158901 BRVMOBLCZJOKJV-UHFFFAOYSA-N 184.245 2.087 0 50 AEAA in-vitro Cc1ccc2c(=O)cc[nH]c2c1C 19721946 WNBSNWXFDDNXMY-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro COc1cccc(C)c1F 34129717 LROWUYGECBEDHR-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro CSC(=O)c1cc(F)ccc1F 114619286 WGOMOILVAWKEGF-UHFFFAOYSA-N 188.198 2.468 0 50 AEAA in-vitro Nc1c(CO)ccc(Cl)c1Cl 127598327 QSVLTHNIMJQYEP-UHFFFAOYSA-N 192.045 2.068 0 50 AEAA Cc1nc(Cl)cc(C(F)F)n1 150183865 MLFZHDYMKBWOPI-UHFFFAOYSA-N 178.569 2.376 0 50 AEAA CC(C)(C)OC(=O)c1ccc(F)cn1 157210791 IHLBAHOIEOYTBM-UHFFFAOYSA-N 197.209 2.176 0 50 AEAA Cc1ccnc(Cl)c1 388110 MZVSTDHRRYQFGI-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro COC(=O)Nc1cccc(C)c1 395292 YYKXNDIQHDVJKF-UHFFFAOYSA-N 165.192 2.173 0 50 AEAA O=C(c1ccc(F)cc1)N1CCCC1 580867 YAUUECFHRSHLAF-UHFFFAOYSA-N 193.221 2.062 0 50 AEAA in-vitro CC=C(Cl)Cl 1693326 ZAIDIVBQUMFXEC-UHFFFAOYSA-N 110.971 2.325 0 50 AEAA CCCC/C=C/[C@@H](C)O 1765484 YJJIVDCKSZMHGZ-HYDMIIDASA-N 128.215 2.114 0 50 AEAA endogenous,in-man CCN1C(=O)[C@@H](C)C=C(C)C=C1C 4973110 LLSOXXTUUXHDOC-VIFPVBQESA-N 179.263 2.335 0 50 AEAA Cc1ccc(NC(=O)C(C)C)c(N)c1 8703500 JWVLDJDEIYDEDG-UHFFFAOYSA-N 192.262 2.172 0 50 AEAA in-vitro N[C@H](Cc1ccccc1)C(F)(F)F 25557952 ISYDGOJLGJTVQL-MRVPVSSYSA-N 189.180 2.119 0 50 AEAA in-vitro CCCCCC(=O)[C@@H](C)C(C)=O 32167536 BGVBGAIWXAXBLP-QMMMGPOBSA-N 170.252 2.361 0 50 AEAA endogenous,in-man Fc1cc(Cl)cnc1NC1CC1 38536950 ZNSWHUTZWVSWSR-UHFFFAOYSA-N 186.617 2.448 0 50 AEAA CCN1c2ccccc2NC[C@H]1C 57923277 CWAGTBONVNAJGZ-SECBINFHSA-N 176.263 2.327 0 50 AEAA CCCSc1ccccc1C(N)=O 59323884 NLBRCFPLYXBEOB-UHFFFAOYSA-N 195.287 2.288 0 50 AEAA CC[C@H]1NC(=O)C[C@@H]1c1ccccc1 71773677 PTQYTGQIHBITHR-GHMZBOCLSA-N 189.258 2.069 0 50 AEAA C[C@H](N)c1ccnc(C(F)(F)F)c1 88189834 HINKKEGFYGRYTJ-YFKPBYRVSA-N 190.168 2.120 0 50 AEAA in-vitro C[C@@H]1C[C@H](O)[C@H]2CCCC[C@@H]2S1 101747056 CWIVGUWZIZKJQN-IMSYWVGJSA-N 186.320 2.432 0 50 AEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@H]21 231200512 RGVQNSFGUOIKFF-PZWNZHSQSA-N 192.258 2.150 0 50 AEAA C[C@H]1CC[C@@H](C)C(=O)[C@H]1C 256080693 BUKYTXOAQJIBTL-RNJXMRFFSA-N 140.226 2.258 0 50 AEAA COC(=O)c1cc2scnc2s1 261176369 CIJOBSXZSCLSRJ-UHFFFAOYSA-N 199.256 2.144 0 50 AEAA OCc1cc2ccccc2nc1Cl 522063 XLSKEUSDSZNPLA-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA in-vitro Cc1cc(C)c(N)c(C)c1 1555241 KWVPRPSXBZNOHS-UHFFFAOYSA-N 135.210 2.194 0 50 AEAA in-vitro Cc1ccc(SCC(=O)O)c(C)c1 1599543 AFFPQRUZZYEZAU-UHFFFAOYSA-N 196.271 2.480 0 50 AEAA CCCCC(N)(CCCC)C(=O)O 1675140 CAITYLFVJGDODP-UHFFFAOYSA-N 187.283 2.149 0 50 AEAA in-vitro COc1cccc(C(F)(F)F)c1N 34622342 GSJOHUUGUAFHKG-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro NC(=O)CCc1cccc2ccccc12 67338872 KYHMEWQGAKQCIM-UHFFFAOYSA-N 199.253 2.258 0 50 AEAA Fc1ccc(NN2CCCCC2)nc1 148257195 QQDPURHOMVMWPQ-UHFFFAOYSA-N 195.241 2.034 0 50 AEAA Cc1cccc(C2CC2)c1N 575478527 AYYQWKJOQXNOCC-UHFFFAOYSA-N 147.221 2.455 0 50 AEAA CCN(CC)[C@@H]1CC(=O)CC[C@H]1C 725362963 XIFCXABPBMCDHE-MWLCHTKSSA-N 183.295 2.086 0 50 AEAA CC(C)[C@H]1COC([C@H]2C=CCC2)=N1 1857523950 RZLWHQYOTDRMNX-VHSXEESVSA-N 179.263 2.406 0 50 AEAA O[C@@H](c1cccnc1)c1cccs1 45903 NCIAQCDWSORLTA-JTQLQIEISA-N 191.255 2.225 0 50 AEAA biogenic,in-vitro Nc1ccccc1-n1cccc1 137173 GDMZHPUPLWQIBD-UHFFFAOYSA-N 158.204 2.060 0 50 AEAA in-vitro CC(=O)c1oc2ccccc2c1N 174789 NNQBNOWMBVHDMH-UHFFFAOYSA-N 175.187 2.218 0 50 AEAA in-vitro CC(=O)N1c2ccccc2CC[C@H]1C 249638 IJTWYLGCGAIGAQ-SECBINFHSA-N 189.258 2.374 0 50 AEAA COc1ccccc1CN1CCCC1 277440 ISUHSQYAFAENJM-UHFFFAOYSA-N 191.274 2.291 0 50 AEAA C1=CC[C@H](C2OCCCO2)CC1 392632 VYNXFOANVUPPTN-VIFPVBQESA-N 168.236 2.106 0 50 AEAA CC[C@@H]1C=CCC1 2041686 HICUGGYRYZOXJI-SSDOTTSWSA-N 96.173 2.363 0 50 AEAA N=C(N)Sc1c[nH]c2ccccc12 3866092 PPSQBTGGGVXVPA-UHFFFAOYSA-N 191.259 2.153 0 50 AEAA in-vitro Cc1cc(C)cc(O[C@@H](C)C(=O)O)c1 4519981 HABNTEYLRKTXHN-VIFPVBQESA-N 194.230 2.155 0 50 AEAA in-vitro COC(C)(C)CCC[C@H](C)CO 6929455 PBAPXCZEFHJBPK-VIFPVBQESA-N 174.284 2.210 0 50 AEAA CC(=O)N[C@H](C)c1ccc(C)cc1 20456819 ORSHURWNDMDTSA-SECBINFHSA-N 177.247 2.192 0 50 AEAA COc1cc2cccnc2cc1F 98213239 SNKVCSRTSDJDKK-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA COC(=O)c1ccc2sccc2n1 139403074 GNXOMTZDQFHWEL-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA in-vitro CCc1ccc(C(=O)O)c(F)c1F 166849999 YAFRUIMPERQEFC-UHFFFAOYSA-N 186.157 2.225 0 50 AEAA CC(=O)c1ccc(OC(F)F)cc1 167178 GIGWRVLNOYPOIT-UHFFFAOYSA-N 186.157 2.491 0 50 AEAA in-vitro CCc1scnc1C 2004972 XPQULTFBJPGINB-UHFFFAOYSA-N 127.212 2.014 0 50 AEAA endogenous,in-man CCOC(=O)c1ccc(C(C)=O)cc1 2560362 GLOAPLPTWAXAIG-UHFFFAOYSA-N 192.214 2.066 0 50 AEAA Nc1ccc(-c2cccc(F)c2)cn1 16946486 FNNYVLPUTIYSSV-UHFFFAOYSA-N 188.205 2.470 0 50 AEAA in-vitro Nc1cc(F)ccc1OC(F)(F)F 34295775 AUJAYNLPYRARLU-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA CN1Cc2ccccc2C(C)(C)C1 34791142 NXWCADWOSRWCSA-UHFFFAOYSA-N 175.275 2.410 0 50 AEAA COc1c(F)cc(F)cc1S 36533104 OTGUJVPNJNSJMN-UHFFFAOYSA-N 176.187 2.262 0 50 AEAA FCc1cccc(F)c1 59673977 XXFAKYKJDDMEGJ-UHFFFAOYSA-N 128.121 2.295 0 50 AEAA CN1C(=O)[C@H]2C=C[C@@]1(C)c1ccccc12 104927609 QARGNHYGXOSRDY-GWCFXTLKSA-N 199.253 2.027 0 50 AEAA Cc1ccc(C2CC2)c(CN)c1 219425569 PRQJMDBZCYJGPH-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA C[C@@]1(COCc2ccccc2)CCO1 230529946 NIDLBPDVLIAMGR-LBPRGKRZSA-N 192.258 2.382 0 50 AEAA OCC[C@H]1Cc2cc(Cl)ccc2N1 238678230 WUOFDJWIOOMZML-VIFPVBQESA-N 197.665 2.059 0 50 AEAA CC1(CCC(=O)O)SCCS1 402342 MCMHDCNNAZVZAV-UHFFFAOYSA-N 192.305 2.047 0 50 AEAA C1CC[C@H]2S[C@@H]2C1 1689750 PQWJNIJNYRPOAA-PHDIDXHHSA-N 114.213 2.044 0 50 AEAA in-vitro O=Nc1ccccc1 4097291 NLRKCXQQSUWLCH-UHFFFAOYSA-N 107.112 2.085 0 50 AEAA in-vitro Cc1cc2cc(O)ccc2n1C 5658963 XROQKUFKUWMFEY-UHFFFAOYSA-N 161.204 2.192 0 50 AEAA in-vitro O=C(O)c1cc(Cl)cc(Cl)n1 16697707 AYYUSDKNXRPJBH-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CC(C)Oc1cccc(CC(=O)O)c1 20216332 ZRQHMGUMVCESKV-UHFFFAOYSA-N 194.230 2.101 0 50 AEAA in-vitro Oc1ccc(C(F)F)cc1 33373168 TVYWELCSXTZXCL-UHFFFAOYSA-N 144.120 2.330 0 50 AEAA N[C@H](c1ccccc1F)C1CC1 39952087 ZGPDSOISFOQZLZ-JTQLQIEISA-N 165.211 2.236 0 50 AEAA in-vitro CN(C)CC/C=C/c1cccnc1 71773196 ZZHZSKGOOLOJFA-ZZXKWVIFSA-N 176.263 2.047 0 50 AEAA CCc1ccc(N=S=O)cc1 96032111 OYBTYTRLJVRTFU-UHFFFAOYSA-N 167.233 2.277 0 50 AEAA CC(C)(C)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239275152 BGEOFAHNJMOPFL-MYJAWHEDSA-N 195.306 2.337 0 50 AEAA O=C1N[C@@H](c2ccccc2)C12CCC2 242346820 ZJKWIOQIRSAWLR-JTQLQIEISA-N 187.242 2.028 0 50 AEAA in-vitro CC[C@@H](C)c1nnc2n1CCCC2 306290405 PNTIPBRSJJQHSG-MRVPVSSYSA-N 179.267 2.128 0 50 AEAA CC(C)N(C(C)C)[C@@H]1CC[C@@H](C)NC1 669382238 JKSAATCXUDHZEM-VXGBXAGGSA-N 198.354 2.246 0 50 AEAA CN(C)C(=O)Nc1ccc(Cl)cc1 161800 BMLIZLVNXIYGCK-UHFFFAOYSA-N 198.653 2.434 0 50 AEAA in-vitro Cc1cccc(-c2nnc(N)s2)c1 184274 LPOIZXBPFTXVAO-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro C[C@@H]1C[C@H](O)CC(C)(C)C1 1672944 BRRVXFOKWJKTGG-SFYZADRCSA-N 142.242 2.194 0 50 AEAA endogenous,in-man Nc1cc(C2CC2)nn1-c1ccccc1 2539750 MLOGPNMYHQADBA-UHFFFAOYSA-N 199.257 2.332 0 50 AEAA in-vitro CCOc1ccc(Cl)cc1CNC 8324480 FMTAKBWHCCWYDH-UHFFFAOYSA-N 199.681 2.458 0 50 AEAA in-vitro Cc1cc(C)c2[nH]c(C)cc(=O)c2c1 8626706 HGONRXDUFLRKDC-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA biogenic,in-vitro O=C(O)[C@]1(c2ccccc2)CC1(F)F 34116117 QXRNDRDZDULUAG-SECBINFHSA-N 198.168 2.048 0 50 AEAA in-vitro CC1(C)CNC=N[C@@H]1c1ccccc1 36459248 YBWCYSFSGHUFBG-LLVKDONJSA-N 188.274 2.385 0 50 AEAA Cc1cc(O)cc(Br)c1 39258949 OTUYBYTUBWJBLO-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA CN1CCN=C1CCc1cccs1 44123328 GZTZXHCVZXTLAP-UHFFFAOYSA-N 194.303 2.025 0 50 AEAA COc1ccc(-n2ccc(C)n2)cc1 65337198 MQACDVWXQOMBAL-UHFFFAOYSA-N 188.230 2.189 0 50 AEAA in-vitro C[C@H]1CCNc2ccc(C(=O)O)cc21 70641668 QOQHRSQQPZYCGY-ZETCQYMHSA-N 191.230 2.304 0 50 AEAA Cc1c(F)ccc(C(=O)O)c1C 71609122 NCEJJRPDYZFRTB-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA C[C@@H]1CCC[C@H]1C 71775223 RIRARCHMRDHZAR-RNFRBKRXSA-N 98.189 2.443 0 50 AEAA CC[C@H](C)[C@H](C)[C@H](C)O 100788551 LBJWJHMCZHKLQU-FXQIFTODSA-N 130.231 2.049 0 50 AEAA in-vitro CC(C)Oc1ncc(Cl)cc1N 148312785 XYRGHLGGACRFKA-UHFFFAOYSA-N 186.642 2.104 0 50 AEAA O=C(O)[C@@H]1CCCC[C@H]1[C@@H]1CCCO1 238855229 QVNRMKWKXMLDGZ-BBBLOLIVSA-N 198.262 2.056 0 50 AEAA CC(C)COc1ccc(C(=O)O)cc1 280951 WTIHDAFXKHTFEG-UHFFFAOYSA-N 194.230 2.420 0 50 AEAA in-vitro CCCCCC(=O)OCC 1648304 SHZIWNPUGXLXDT-UHFFFAOYSA-N 144.214 2.130 0 50 AEAA endogenous,in-man CCCC(C)(C)C(C)=O 2013141 LJZPWSZYYTUCDP-UHFFFAOYSA-N 128.215 2.402 0 50 AEAA O=C1CCC[C@@H](C(F)(F)F)C1 2167953 YHADNJOEQWBXAR-RXMQYKEDSA-N 166.142 2.308 0 50 AEAA in-vitro Cc1cc(C(C)(C)C)n[nH]1 2547564 CUJNZTKYZLLKBY-UHFFFAOYSA-N 138.214 2.016 0 50 AEAA O=C(O)CC[C@H]1CNc2ccccc21 12956250 RTQBHGZHDQGEOT-QMMMGPOBSA-N 191.230 2.061 0 50 AEAA COc1cc(NC(C)=O)ccc1Cl 38537096 ZKFCKQCYSAHBSY-UHFFFAOYSA-N 199.637 2.307 0 50 AEAA in-vitro c1nc(C2CC2)cs1 72204574 PORZAPRIAFXQOU-UHFFFAOYSA-N 125.196 2.021 0 50 AEAA in-vitro Oc1c(Cl)cncc1Cl 100007434 YKCQWIYRLMNGMO-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro O[C@@H]1[C@H]2C=C[C@@]13CCC[C@H]1C[C@@]13C2 104301506 LYISANRVUABNRO-SVNGYHJRSA-N 176.259 2.114 0 50 AEAA O=Cc1csc(C2CC2)c1 409425761 MVMBVOJGRDPYSP-UHFFFAOYSA-N 152.218 2.438 0 50 AEAA Cc1n[nH]cc1-c1ccc(N)cc1F 725272774 VCPHKLHXYQYREH-UHFFFAOYSA-N 191.209 2.106 0 50 AEAA Cc1ccc(C)c(C(=O)O)c1 157322 XZRHNAFEYMSXRG-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA in-vitro CCOC(=O)N(OC)c1ccccc1 400487 QWKZTEPXLUEAEJ-UHFFFAOYSA-N 195.218 2.211 0 50 AEAA Nc1ccnc(Nc2ccccc2)c1 43568518 PJMJABNEAAUEDW-UHFFFAOYSA-N 185.230 2.407 0 50 AEAA CC(C)n1c(=O)[nH]c2cccc(F)c21 75946287 DHKRBYURBSMAOF-UHFFFAOYSA-N 194.209 2.050 0 50 AEAA Clc1nnc(Cl)c2c1CCC2 79062260 OCPOKZIBPKWKKF-UHFFFAOYSA-N 189.045 2.272 0 50 AEAA CCC(O)(CC)[C@@H](N)C1CCCC1 958527798 DSUDYMNUJJKSKH-JTQLQIEISA-N 185.311 2.055 0 50 AEAA NC(=O)Nc1cccc2ccccc12 386727 FVSUYFWWFUVGRG-UHFFFAOYSA-N 186.214 2.330 0 50 AEAA in-vitro O=C(NC1CCCC1)c1cccs1 409476 DQBRYICLLRWICK-UHFFFAOYSA-N 195.287 2.421 0 50 AEAA CC(=O)O[C@H](C)COc1ccccc1 1693658 QWWTXMUURQLKOT-SECBINFHSA-N 194.230 2.017 0 50 AEAA CN(C)[C@H]1CCC=CCCC1 4829987 BRRJALXGYRSYAI-JTQLQIEISA-N 153.269 2.437 0 50 AEAA COc1ccccc1/C=C(\C)[N+](=O)[O-] 12410261 OFYVONMDKJKATB-BQYQJAHWSA-N 193.202 2.333 0 50 AEAA Oc1nc2c(F)cccc2s1 14984963 WATZDQKTHRRJKG-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA in-vitro Fc1ccccc1CC1CCNCC1 19089094 HPTZGYXMDTTYBG-UHFFFAOYSA-N 193.265 2.368 0 50 AEAA in-vitro COC(=O)c1cccc2cccnc12 39246064 GYZSJCOPXQZGER-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA Cc1sc(N)nc1[C@H]1CCCCO1 257840707 BPMRUIAFCIVDNF-SSDOTTSWSA-N 198.291 2.275 0 50 AEAA Cc1cc(O)nn1C1CCCCC1 675050507 LSLVBRVVVZKSPL-UHFFFAOYSA-N 180.251 2.402 0 50 AEAA CCCCc1c(Cl)cnn1C 757121736 KSBRRGISUCVSBY-UHFFFAOYSA-N 172.659 2.416 0 50 AEAA CC(C)(C)c1ccc(C(N)=O)cc1 30108 VIPMBJSGYWWHAO-UHFFFAOYSA-N 177.247 2.083 0 50 AEAA in-vitro CCNC(=O)Nc1cccc(C)c1C 396521 OPEYYTGFMDMSRB-UHFFFAOYSA-N 192.262 2.445 0 50 AEAA c1cc2ccsc2cn1 966806 GDQBPBMIAFIRIU-UHFFFAOYSA-N 135.191 2.296 0 50 AEAA in-vitro Cc1ccc(C)c(C=O)c1 2012003 SMUVABOERCFKRW-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA in-vitro NC(=S)c1cccc2ccccc12 6576458 DRCKUACWKCMOCB-UHFFFAOYSA-N 187.267 2.474 0 50 AEAA in-vitro NCc1scnc1-c1ccccc1 19093499 WBOSMSPEYGADCU-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA Oc1cc(Cl)cnc1Cl 34016828 UZTLKHQBGBOLIX-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro CCOC1=Nc2ccccc2OC1 44125862 BYVZIWJHYYRXBK-UHFFFAOYSA-N 177.203 2.146 0 50 AEAA CC[C@H](O)c1ccc(F)cc1 394595 CBNKDCZWGZSHNR-VIFPVBQESA-N 154.184 2.269 0 50 AEAA in-vitro Cc1ccc(C)c(C)n1 967173 UTBIMNXEDGNJFE-UHFFFAOYSA-N 121.183 2.007 0 50 AEAA CCOC(=N)c1ccc(F)cc1 5854122 JFKWKYOWMWTTHJ-UHFFFAOYSA-N 167.183 2.188 0 50 AEAA CC[C@@H]1CC[C@]2(CCCO2)O1 15204943 DCWKALWZHORJAO-BDAKNGLRSA-N 156.225 2.082 0 50 AEAA CCOC(=O)c1ccc(Cl)cc1N 20156075 GRKFYIXWMUULEX-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA in-vitro O=C1CCC(O)(c2ccccc2)CC1 32169869 FAQXRYQUQBSKEC-UHFFFAOYSA-N 190.242 2.017 0 50 AEAA in-vitro CC1(C)NCc2ccccc21 38995597 RWKQPYSOHLEHKW-UHFFFAOYSA-N 147.221 2.025 0 50 AEAA in-vitro Fc1cc(Br)c(F)cn1 67802782 NQMLFBWARKCSDF-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro C[C@H]1CCC[C@@H](C(F)(F)F)N1 70632657 ZAKCFTLJCCJOLA-WDSKDSINSA-N 167.174 2.079 0 50 AEAA COC1([C@H](O)C2CCCCC2)CCC1 132371424 XWONLDKUNDLOFS-LLVKDONJSA-N 198.306 2.497 0 50 AEAA in-vitro COc1cccc([C@H]2C[C@H]2C(=N)O)c1 334326855 LQQHMBSJZKVYFA-NXEZZACHSA-N 191.230 2.334 0 50 AEAA COc1ccc(-n2cccc2)c(N)c1 170374 LKSVZBCORDEARF-UHFFFAOYSA-N 188.230 2.068 0 50 AEAA in-vitro CC(=O)Nc1ccc(OC(C)C)cc1 229912 QCSNJTIWCIMFFY-UHFFFAOYSA-N 193.246 2.432 0 50 AEAA in-vitro Nc1ccc(-c2ncccc2O)cc1 251354 PSCITZRLRGWIHI-UHFFFAOYSA-N 186.214 2.036 0 50 AEAA O=C(O)c1ccc(C2CC2)cc1 1270438 GJCRWEAWEDESNZ-UHFFFAOYSA-N 162.188 2.262 0 50 AEAA COC1=C(F)C(F)(F)C1(F)F 16082643 VTGREVXBYIAJOY-UHFFFAOYSA-N 174.068 2.098 0 50 AEAA in-vitro CN[C@H](C(C)(C)C)C(F)(F)F 17401103 MKMGTKSLFCQGBE-RXMQYKEDSA-N 169.190 2.183 0 50 AEAA Cn1c(C2CCCC2)n[nH]c1=S 17957873 MTAWHTRRTBSUJD-UHFFFAOYSA-N 183.280 2.135 0 50 AEAA in-vitro CCOC(=N)c1ccc(OC)cc1 37928024 ZUHXEWCZQQKLRI-UHFFFAOYSA-N 179.219 2.057 0 50 AEAA in-vitro Cc1cc(C2CC2)cc(F)c1C(N)=O 116939749 BCXWTGJFSUBFML-UHFFFAOYSA-N 193.221 2.110 0 50 AEAA C1[C@H]2[C@@H]1[C@@H]1[C@H]3C[C@H]3[C@H]3[C@@H]1[C@H]2[C@@H]1C[C@H]13 253588866 WXIRUUWLUXCNHW-BQBQOOFISA-N 172.271 2.400 0 50 AEAA Cn1c(C(=O)O)cc2cc(F)ccc21 527104 ZOPXUHDPGGHISS-UHFFFAOYSA-N 193.177 2.016 0 50 AEAA in-vitro CCNc1ccc(OC)c(OC)c1 2507232 PEQJBOMPGWYIRO-UHFFFAOYSA-N 181.235 2.136 0 50 AEAA in-vitro O=C(O)[C@H]1CCCc2ccccc21 6243412 VDLWTJCSPSUGOA-JTQLQIEISA-N 176.215 2.191 0 50 AEAA biogenic,in-vitro Cc1ccc2c(c1)O[C@H](C)CN2 19769964 XMQVNUTYQGTWSH-MRVPVSSYSA-N 163.220 2.188 0 50 AEAA CC1(C)C[C@@H](O)c2cc(F)ccc2O1 33495051 BEZSNFOXBWMXRK-SECBINFHSA-N 196.221 2.420 0 50 AEAA CC(C)N(C(C)C)[C@@H]1CC[C@H](C)NC1 669382236 JKSAATCXUDHZEM-NWDGAFQWSA-N 198.354 2.246 0 50 AEAA CC(C)NC(=O)NC1CCCCC1 396362 WFXRBFWBIOWNDJ-UHFFFAOYSA-N 184.283 2.027 0 50 AEAA Cn1ccc2ccccc21 1750961 BLRHMMGNCXNXJL-UHFFFAOYSA-N 131.178 2.178 0 50 AEAA OCc1ccccc1OC(F)(F)F 2526258 ICOVMLDFMWLRJO-UHFFFAOYSA-N 192.136 2.078 0 50 AEAA in-vitro COc1cc(C(C)=O)ccc1F 2563645 PFEGFUCYOHBDJF-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro CCNCCOc1ccc(CC)cc1 19094332 FAMKANSHJXNUGR-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro CCc1ccncc1Br 39120791 BJZMHNBXROHGCM-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro COc1ccc([C@H]2CC[C@H](O)C2)cc1 57488575 BHWAOTXBQXZALS-QWRGUYRKSA-N 192.258 2.324 0 50 AEAA CCCOC(F)(F)C(F)F 64370213 DEYAWNMYIUDQER-UHFFFAOYSA-N 160.110 2.271 0 50 AEAA in-vitro Cc1ccc(N)c(OC(F)(F)F)c1 147789748 JDGZMSIUKCVZRN-UHFFFAOYSA-N 191.152 2.476 0 50 AEAA CC(C)CSCCCn1ccnn1 308134859 DPKDJRMIZLAJGX-UHFFFAOYSA-N 199.323 2.057 0 50 AEAA O=C(O)c1ccccc1C1CC1 492736 NEWMOJFYPOJQIR-UHFFFAOYSA-N 162.188 2.262 0 50 AEAA in-vitro CC(=O)c1ccc(Cl)cc1O 730507 QCVSDCHNBNFJDQ-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro OCCCc1ccc(Cl)cc1 1566606 ZHBIWFGGIKFSHZ-UHFFFAOYSA-N 170.639 2.265 0 50 AEAA in-vitro CC(C)(C)Oc1ccc(CO)cc1 2572161 HXCIWXCKKJLNMH-UHFFFAOYSA-N 180.247 2.356 0 50 AEAA in-vitro COc1ccccc1[C@H]1CCCN1 3732216 DSRDQQWHCNKVAV-SNVBAGLBSA-N 177.247 2.120 0 50 AEAA in-vitro Fc1cc(F)cc([C@H]2CCCN2)c1 4299176 INAOTHVFVJELEL-SNVBAGLBSA-N 183.201 2.389 0 50 AEAA Oc1ccc(-c2cccnc2)cc1 5162011 WQTVIWDQIXIEOD-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro CCN(CCCN)c1cccc(C)c1 9280469 FQTHZXGQNYXAQV-UHFFFAOYSA-N 192.306 2.170 0 50 AEAA CCCN1CCCC[C@@H]1C 15781586 MRVKZWJOSLLFML-VIFPVBQESA-N 141.258 2.271 0 50 AEAA FC(F)c1cccnc1 32299472 HKRKGTFBASUFRO-UHFFFAOYSA-N 129.109 2.019 0 50 AEAA in-vitro Cn1cc2cc(Cl)ccc2n1 34617991 ZIVDVXPZNUZSHT-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA Fc1ccc(S)c(F)c1F 36533046 NAABYLMZBUEJAS-UHFFFAOYSA-N 164.151 2.393 0 50 AEAA COC(=N)c1c[nH]c2ccccc12 39251510 DJYCPSULZRWRJK-UHFFFAOYSA-N 174.203 2.140 0 50 AEAA CCN(CC)c1cccc(F)c1CN 71507371 MJKOFJIJKBDALR-UHFFFAOYSA-N 196.269 2.131 0 50 AEAA CCOC(=O)c1c(Cl)ccnc1C 82095348 MDYABHQFTKUSJE-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA COc1cccc2c(N)cccc12 1669745 UTVXWNASWNYGPB-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA in-vitro OCCc1ccccc1C(F)(F)F 2242720 DBKIEXOOUXQPGC-UHFFFAOYSA-N 190.164 2.240 0 50 AEAA in-vitro CNCCOc1c(C)ccc(C)c1C 19094349 RTTLXBNDMMUNGQ-UHFFFAOYSA-N 193.290 2.210 0 50 AEAA in-vitro CN[C@@H](C)C(=O)c1ccc(Cl)cc1 41609251 UEJBEYOXRNGPEI-ZETCQYMHSA-N 197.665 2.131 0 50 AEAA in-vitro Cc1cccc([C@H]2NC[C@H]2C)c1 259227787 OONRUXKGIJCBIY-KOLCDFICSA-N 161.248 2.275 0 50 AEAA Cc1cc(C)c2nc(N)sc2c1 409814 JJNKKYPHNWIYFW-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA in-vitro Cc1ccc(C)c(/C=C/C(=O)O)c1 2560492 FAIBVLSPNAHVSQ-AATRIKPKSA-N 176.215 2.401 0 50 AEAA in-vitro Cc1ccc(-c2csc(N)n2)o1 11535834 HIBFSFCLIHHSJZ-UHFFFAOYSA-N 180.232 2.294 0 50 AEAA in-vitro CC(C)(CN)c1cccc(F)c1 14000271 UOESZEQYGLLTRN-UHFFFAOYSA-N 167.227 2.062 0 50 AEAA in-vitro CC[C@H](C)C(=N)CC(C)=O 100074573 ZGWUOLJAIQYZAU-LURJTMIESA-N 141.214 2.031 0 50 AEAA C=C(OCC)c1cnc(Cl)cn1 167512681 IGAFBKBEQUKPME-UHFFFAOYSA-N 184.626 2.137 0 50 AEAA O=Cc1ccc2ccccc2n1 158602 WPYJKGWLDJECQD-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA CN(C)c1cccc(Cl)c1 165746 CHHCCYVOJBBCIY-UHFFFAOYSA-N 155.628 2.406 0 50 AEAA CC(C)(C)C(=O)Nc1cccc(O)c1 408617 ICMIOUKQLCKMHC-UHFFFAOYSA-N 193.246 2.377 0 50 AEAA CCCC(=O)O[C@H](C)CC 2030985 QJHDFBAAFGELLO-SSDOTTSWSA-N 144.214 2.128 0 50 AEAA in-vitro COc1cc(O)cc(Cl)c1 2242684 LZVYZZFCAMPFOQ-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro O=C(O)c1cccc(C(F)(F)F)c1 2504353 FQXQBFUUVCDIRK-UHFFFAOYSA-N 190.120 2.404 0 50 AEAA in-vitro Cc1cccc(-c2cnc(N)nc2)c1 2563809 GPJHSKNKONPSBW-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA in-vitro C[S@@](=O)c1ccc(Cl)cc1 17174015 UBDUBBTYCRJUHW-JTQLQIEISA-N 174.652 2.077 0 50 AEAA CCOC(=O)c1cc2ccncc2o1 32302489 YIEKKNVBDRSMCX-UHFFFAOYSA-N 191.186 2.005 0 50 AEAA FC(F)=C(F)Cl 45329285 UUAGAQFQZIEFAH-UHFFFAOYSA-N 116.469 2.260 0 50 AEAA Cc1cnn(C2CC2)c(=S)c1 536957615 IPFPZYZBXHZNLH-UHFFFAOYSA-N 166.249 2.256 0 50 AEAA Nc1ccccc1C(=O)c1ccccc1 143376 MAOBFOXLCJIFLV-UHFFFAOYSA-N 197.237 2.500 0 50 AEAA in-vitro CC[C@@H](C)NC(=O)c1ccccc1 405216 WSCVMXQGRHTYEP-SECBINFHSA-N 177.247 2.215 0 50 AEAA COC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 1602879 ITNHSNMLIFFVQC-IUCAKERBSA-N 182.263 2.398 0 50 AEAA CC(=O)c1ccc2c(c1)OCCCO2 4200308 VGRSZNPWUZDPCH-UHFFFAOYSA-N 192.214 2.051 0 50 AEAA biogenic,in-vitro Cc1cccc2c(C=O)cn(C)c12 14592128 FWIFXCARKJCTGL-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro O=C(O)C1=CC=CC2=CC=CC=C1C2 39247244 KHZSESRUBOAZIX-UHFFFAOYSA-N 186.210 2.380 0 50 AEAA C[C@@](O)(c1ccccc1)[C@@H]1CCCO1 71773798 OATKOVDWESVKAW-NWDGAFQWSA-N 192.258 2.073 0 50 AEAA OCc1ccc2cc(Cl)ncc2c1 95616428 SJOKSEZKMUBNFY-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA Cc1cccnc1[C@@H](N)C1CCC1 161355648 URUBBICQABGESV-JTQLQIEISA-N 176.263 2.190 0 50 AEAA CC[C@H](C)c1nnc2n1CCCC2 306290406 PNTIPBRSJJQHSG-QMMMGPOBSA-N 179.267 2.128 0 50 AEAA CC(C)NC(=O)c1cccc(Cl)c1 29717 KEBUUNRWYGFFML-UHFFFAOYSA-N 197.665 2.478 0 50 AEAA C[C@H](Cc1ccccc1)N(C)C 1509965 OBDSVYOSYSKVMX-SNVBAGLBSA-N 163.264 2.179 0 50 AEAA world c1ccc([C@@H]2CNCCS2)cc1 2585747 SRYHBJDVLOEJNP-JTQLQIEISA-N 179.288 2.064 0 50 AEAA in-vivo OCc1ccc(-c2ccncc2)cc1 2599360 JTQRRRUVWBLIFL-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA O=C1CC2C[C@H]3CC1C[C@@H](C2)C3 12410157 GLVBWWGJOCTLBF-BQKDNTBBSA-N 164.248 2.402 0 50 AEAA in-vitro COc1ccc2[nH]cc(C(C)=O)c2c1 21982348 LHPUQMRYWUQVNA-UHFFFAOYSA-N 189.214 2.379 0 50 AEAA in-vitro Nc1ccc([C@H]2CC2(F)F)cc1 238596505 OXFBPXHMFTUVOO-MRVPVSSYSA-N 169.174 2.391 0 50 AEAA CC(C)[C@H]1CCC(=O)[C@@H](F)C1 536953124 FNJQQFNQXVDRJZ-YUMQZZPRSA-N 158.216 2.350 0 50 AEAA CCOC(=O)Nc1ccccc1OC 396329 WTBUKRADZSYPCH-UHFFFAOYSA-N 195.218 2.264 0 50 AEAA COC(=O)C(C)(C)c1ccccc1 2385221 WITYUUTUSPKOAB-UHFFFAOYSA-N 178.231 2.137 0 50 AEAA NC1(CN2CCCCC2)CCCCC1 32445510 SLKVNNFZDPSITH-UHFFFAOYSA-N 196.338 2.134 0 50 AEAA in-vitro CCN[C@@H](C)C(=O)c1ccc(F)cc1 41609311 KBNVGQPMFGSPPT-QMMMGPOBSA-N 195.237 2.006 0 50 AEAA in-vitro COC(=O)c1csc(Cl)c1 95630128 JRMKVGZBIZHJTH-UHFFFAOYSA-N 176.624 2.188 0 50 AEAA in-vitro COC1=NCCc2ccccc2CC1 96068444 QKEQPZNFYNSDCI-UHFFFAOYSA-N 189.258 2.220 0 50 AEAA COc1ccc(Cl)c(F)c1C=O 113459931 MNUYBJWIKBRXSA-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA C[C@@]1(CN)C[C@H]1c1ccccc1 145588155 SUJKVEDZMGIJKK-QWRGUYRKSA-N 161.248 2.139 0 50 AEAA Cc1ccnc2c(O)cccc12 40014 OYUKRQOCPFZNHR-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA in-vitro CC(C)NC(=O)Oc1ccccc1 135161 RJUVFGTVVVYSFK-UHFFFAOYSA-N 179.219 2.183 0 50 AEAA in-vitro C=Cc1ccc(C(=O)O)cc1 162323 IRQWEODKXLDORP-UHFFFAOYSA-N 148.161 2.028 0 50 AEAA in-vitro Cc1ccc2c(c1)c(C)cc(=O)n2C 1700645 DIMXWHYSAPQPRI-UHFFFAOYSA-N 187.242 2.155 0 50 AEAA COc1cccc2cccnc12 1845492 ZLKGGEBOALGXJZ-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro C1CCC(CNC2CC2)CC1 3636220 ZJWLQXHJCALARN-UHFFFAOYSA-N 153.269 2.319 0 50 AEAA in-vitro Cc1ccc([C@H](C)N)s1 3705310 CODYMUAFGSPBNA-LURJTMIESA-N 141.239 2.076 0 50 AEAA in-vitro O=Cc1ccccc1OCC1CC1 20079269 YPXZBUQPDJHULR-UHFFFAOYSA-N 176.215 2.288 0 50 AEAA in-vitro CCc1ccccc1C(=O)C(C)(C)N 96027217 LADYFIIXFGOFIK-UHFFFAOYSA-N 191.274 2.169 0 50 AEAA CC1=NCCc2sccc21 117377168 HBVBACFEOQYFLI-UHFFFAOYSA-N 151.234 2.113 0 50 AEAA CNCC12CCC(CC1)C2(C)C 238324694 GRUXZZLZJDSZEO-UHFFFAOYSA-N 167.296 2.422 0 50 AEAA C=CC(=O)NCC1CCC2(CC1)CC2 709976739 CNVRFPKWPJHHMZ-UHFFFAOYSA-N 193.290 2.259 0 50 AEAA O[C@@H]1Cc2cccc3cccc1c23 1041686 MXUCIEHYJYRTLT-LLVKDONJSA-N 170.211 2.429 0 50 AEAA Cc1cnc(-n2cccc2)s1 1519966 OYCPGVAQKXJRHP-UHFFFAOYSA-N 164.233 2.242 0 50 AEAA in-vitro N[C@H]1Cc2cccc3cccc1c23 1663937 LCYNDXQWJAMEAI-NSHDSACASA-N 169.227 2.396 0 50 AEAA CCN(CC)CCCN(CC)CC 2534759 RCZLVPFECJNLMZ-UHFFFAOYSA-N 186.343 2.060 0 50 AEAA Oc1nsc2ccccc12 2581983 DMSMPAJRVJJAGA-UHFFFAOYSA-N 151.190 2.002 0 50 AEAA endogenous,in-man CC(=O)Cc1ccc2ccccc2n1 3216668 MQRBYLGTUDWRMR-UHFFFAOYSA-N 185.226 2.366 0 50 AEAA Brc1cccc2c1CCN2 8699779 YCJCSDSXVHEBRU-UHFFFAOYSA-N 198.063 2.417 0 50 AEAA in-vitro CCC(O)(CC)c1ccccc1N 12418809 OJBCNOBBJUMWBQ-UHFFFAOYSA-N 179.263 2.276 0 50 AEAA CC(C)Cn1cc(Cl)cn1 41368042 UZZBCLPKJHHBTK-UHFFFAOYSA-N 158.632 2.193 0 50 AEAA C1=CC[C@]23CC[C@H]4[C@@H]2[C@]43C1 105027297 OZISRXYVNRXOQQ-XKNYDFJKSA-N 132.206 2.363 0 50 AEAA CC(C)(C(=O)O)c1cccnc1Cl 215803593 YNCYUAQQSCDCMZ-UHFFFAOYSA-N 199.637 2.097 0 50 AEAA CS[C@@H]1CC(=O)CC[C@@H]1C 725363559 ZNFWPTVUVMAILS-POYBYMJQSA-N 158.266 2.107 0 50 AEAA CCC(=O)c1ccc(OC)cc1 330146 ZJVAWPKTWVFKHG-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro C[C@H](CN)c1ccc(Cl)cc1 402805 FLACJAGRDZAFJF-SSDOTTSWSA-N 169.655 2.402 0 50 AEAA in-vitro COC(=O)CC1CCCCC1 407005 IMXBRVLCKXGWSS-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA CC(C)C(=O)NC1CCCCC1 1566615 NPFIXJIFUHTLRP-UHFFFAOYSA-N 169.268 2.091 0 50 AEAA CCC(C)(C)NCc1ccccn1 13718326 POEJPQGQVSOREX-UHFFFAOYSA-N 178.279 2.360 0 50 AEAA CC[C@H](C)Sc1ncc(C=O)cn1 14608597 NPHSORTVIACXRD-ZETCQYMHSA-N 196.275 2.180 0 50 AEAA in-vitro NCC1(c2cccc(F)c2)CCC1 20429517 QVKLJTPSPVHTRP-UHFFFAOYSA-N 179.238 2.206 0 50 AEAA in-vitro Cc1ccc(Cl)cc1CO 34319564 CLISNAPODOSINO-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro CC[C@H](NC)C(=O)c1ccc(C)cc1 71505863 ZOGGCQVVLHCLHY-NSHDSACASA-N 191.274 2.176 0 50 AEAA in-vitro CCC(=CN1CCOCC1)CC 100972288 XAAWNHUYVLXFRW-UHFFFAOYSA-N 169.268 2.023 0 50 AEAA CC(C)=CCC/C(C)=C/CNCCN 138062674 JCIITWXLJRJGNM-KPKJPENVSA-N 196.338 2.227 0 50 AEAA COC(=O)c1nccc2sccc12 238363255 NMSKZJTWWOFBSY-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA FCCCN1CCCCCC1 306618398 SFZZUHMCGALAIV-UHFFFAOYSA-N 159.248 2.222 0 50 AEAA OCc1ccc(OC(F)(F)F)cc1 167206 ZLSOZAOCYJDPKX-UHFFFAOYSA-N 192.136 2.078 0 50 AEAA Cc1cc(F)ccc1F 389489 YSNVKDGEALPJGC-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro Cc1ccc(CCC(=O)O)c(C)c1 404964 KNPUGELUZIPXCW-UHFFFAOYSA-N 178.231 2.321 0 50 AEAA in-vitro CC1(C)C(=O)[C@]2(C)CC[C@H]1C2 967570 LHXDLQBQYFFVNW-OIBJUYFYSA-N 152.237 2.402 0 50 AEAA endogenous,in-man OC1(c2ccccc2)CCCC1 1627187 ITHZGJVAQFFNCZ-UHFFFAOYSA-N 162.232 2.448 0 50 AEAA in-vitro O=C(O)c1cccc(-c2ccccn2)c1 2563821 IRXFQXMHMRTLIR-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA OCc1ccc(-c2ccco2)cc1 5177620 IKZLKNNNCKXCKP-UHFFFAOYSA-N 174.199 2.439 0 50 AEAA in-vitro Clc1nccc(-c2cccnc2)n1 36056289 MGQROXOMFRGAOY-UHFFFAOYSA-N 191.621 2.192 0 50 AEAA in-vitro Cc1sc(N)nc1[C@@H]1CCCCO1 257840708 BPMRUIAFCIVDNF-ZETCQYMHSA-N 198.291 2.275 0 50 AEAA CCCC(=O)c1ccc2c(c1)OCO2 2572511 VHOZZIUFGVJOEL-UHFFFAOYSA-N 192.214 2.398 0 50 AEAA biogenic,in-vitro O=C(O)[C@@H]1CCCC[C@H]1C(F)(F)F 12506732 RAGWFGSHOZGADV-PHDIDXHHSA-N 196.168 2.440 0 50 AEAA in-vitro Cc1cc(Br)cc(C)n1 15021904 VTRFAYHJKSKHGY-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro S=c1nc(-c2ccncc2)cc[nH]1 26511175 BXIKZEVIUVMSNP-UHFFFAOYSA-N 189.243 2.201 0 50 AEAA in-vitro Clc1ccc2cnccc2n1 34080320 ZKYKRMVSSXLKSB-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro C[C@@H](N)Cc1cccc2occc12 34278959 XROLBZOMVNMIFN-MRVPVSSYSA-N 175.231 2.323 0 50 AEAA in-vitro NCCCCCOc1ccccc1 41201023 WXFMHWZCFFQMAP-UHFFFAOYSA-N 179.263 2.194 0 50 AEAA Oc1cnc(Cl)cc1Cl 66327909 GJPWOBLZTKMZFN-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro CC(=N)C[n+]1ccc2ccccc2c1 406408 CLBKTDZMHIMPAH-UHFFFAOYSA-N 185.250 2.167 0 50 AEAA C1CC[C@@H]([C@H]2CCCCO2)OC1 12341556 MGYAGUUKOYNYAT-AOOOYVTPSA-N 170.252 2.125 0 50 AEAA O=C1CCCc2cc(F)ccc21 21992748 NJYZZEHPEKDFEK-UHFFFAOYSA-N 164.179 2.345 0 50 AEAA in-vitro O=Cc1nc2ccccc2n1C1CC1 34454328 CFERBSZRGSOXQU-UHFFFAOYSA-N 186.214 2.184 0 50 AEAA C[C@H](O)c1cnc2ccccc2c1 37761690 SKBHMOHCXMUCPS-QMMMGPOBSA-N 173.215 2.288 0 50 AEAA Clc1ccnc2cc[nH]c12 44068849 ZBEYLQBHTDNDDR-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro CCN[C@@H](C)C(=O)c1ccccc1F 95215369 HTIPESHOKKKFAV-QMMMGPOBSA-N 195.237 2.006 0 50 AEAA in-vitro COc1[nH]c(C)nc1-c1ccccc1 299805522 SCLLCUKGATWRHZ-UHFFFAOYSA-N 188.230 2.394 0 50 AEAA Nc1nc(-c2ccccc2O)cs1 144004 QCWXFHZAXVHMHQ-UHFFFAOYSA-N 192.243 2.098 0 50 AEAA in-vitro Cc1ccc([C@H](C)N)cc1 2516987 UZDDXUMOXKDXNE-QMMMGPOBSA-N 135.210 2.015 0 50 AEAA in-vitro Nc1c(Cl)ccc2cccnc12 11535700 KXIVDGBOGABQHA-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC(C)[C@@H](C)NCc1ccco1 19091309 DCOBBBDLLBCOBG-SECBINFHSA-N 167.252 2.414 0 50 AEAA in-vitro CC(=O)c1cc(Cl)ccc1N 34079874 AQBCDAORSNHFNR-UHFFFAOYSA-N 169.611 2.125 0 50 AEAA in-vitro O=C1CCCc2ccc(Cl)nc21 34345367 RNMYIMYXZYOOHG-UHFFFAOYSA-N 181.622 2.254 0 50 AEAA in-vitro CC(C)(C)C(=O)n1cccc1 38537840 NBCLWNCJSKCWIK-UHFFFAOYSA-N 151.209 2.174 0 50 AEAA in-vitro CC1CN(c2cnc3ccccc3n2)C1 170597208 KQBMHZNIAIVKBA-UHFFFAOYSA-N 199.257 2.086 0 50 AEAA Cc1nc2ccc3c(c2[nH]1)CCCN3 952876140 BYTRJOHRBDYREL-UHFFFAOYSA-N 187.246 2.229 0 50 AEAA CCC[C@H](N)[C@]1(O)CCC(C)(C)C1 958528293 PZSDZSUBKWTTMK-ONGXEEELSA-N 185.311 2.055 0 50 AEAA CC(C)COC(=O)c1ccccc1 406974 KYZHGEFMXZOSJN-UHFFFAOYSA-N 178.231 2.499 0 50 AEAA endogenous,in-man COc1ccc(/C=C/C(=O)O)cc1C 2504943 KBEPQVCZYNPZHN-GQCTYLIASA-N 192.214 2.101 0 50 AEAA in-vitro O=Cc1cc2cccnc2s1 11535645 HGZQKYOLRLVMHZ-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA CNCCCOc1cccc(Cl)c1 16941939 UICVFSKWBRBFRF-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA in-vitro CN[C@H](C)C1CCCCC1 34496756 HMJRHWDZXQWZRU-MRVPVSSYSA-N 141.258 2.175 0 50 AEAA in-vitro O=C(O)c1ccc(C(F)F)c(F)c1 213442806 OKQMWAGMDCSUTC-UHFFFAOYSA-N 190.120 2.462 0 50 AEAA COc1ccnc(F)c1C(F)(F)F 238384734 OSWIXWKNSJOIAN-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CO[C@H]1CC(=O)CC[C@@H]1C(C)C 725361044 KKKLOODXQJDMSP-ZJUUUORDSA-N 170.252 2.027 0 50 AEAA CCCC(=O)Nc1cccc(N)c1 123132 DRXFARCOYOPZDW-UHFFFAOYSA-N 178.235 2.007 0 50 AEAA in-vitro CC1=CS[C@H]2C=CC=CN12 397791 QPXXXAFGBSWNKF-QMMMGPOBSA-N 151.234 2.306 0 50 AEAA Nc1ccc2ccc(O)cc2c1 1586320 WSUYONLKFXZZRV-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro CC1=NN(c2cc(C)[nH]n2)C(C)(C)C1 4016430 GTOLDLDQCJDGLJ-UHFFFAOYSA-N 192.266 2.083 0 50 AEAA Cc1[nH]c2ccccc2c(=O)c1C 8615543 ZCHAUSWCWZYCNG-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro Cc1ccc([C@@H]2NCCS2)cc1 52537819 NLKGQUAQKCOAHV-SNVBAGLBSA-N 179.288 2.330 0 50 AEAA in-vitro COc1cc(F)cc2cccnc12 65337070 IVYOPIDOROTJGT-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA in-vitro Cc1nc(Cl)c2[nH]c(C)cc2n1 78061558 CQNXCCXQBKWANP-UHFFFAOYSA-N 181.626 2.228 0 50 AEAA C=C[Si](C=C)(C=C)C=C 170154127 UFHILTCGAOPTOV-UHFFFAOYSA-N 136.270 2.336 0 50 AEAA C=CC(=O)NC1CC(C(C)(C)C)C1 952878614 CFSZPXZNTPQNJT-UHFFFAOYSA-N 181.279 2.113 0 50 AEAA CCCNC(=O)c1c(CC)c[nH]c1C 1857778112 DKOBWYYYWDPZKL-UHFFFAOYSA-N 194.278 2.025 0 50 AEAA OC[C@@H]1CCCN1CC1CCCCC1 216140 PUOPWCAPWWHEOI-LBPRGKRZSA-N 197.322 2.023 0 50 AEAA Cc1ccccc1CCC(=O)O 396095 JIRKNEAMPYVPTD-UHFFFAOYSA-N 164.204 2.012 0 50 AEAA in-vitro CCOC(=O)N(O)c1ccccc1 400486 DXDDOFMELPWPMI-UHFFFAOYSA-N 181.191 2.039 0 50 AEAA CC(C)CC(N)CC(C)C 1681463 MBQBDXBBWYTVSP-UHFFFAOYSA-N 143.274 2.406 0 50 AEAA in-vitro Oc1ccccc1OC(F)(F)F 2560218 GQWMNVOVQZIPJC-UHFFFAOYSA-N 178.109 2.291 0 50 AEAA in-vitro OCCCCNCCC1=CCCCC1 4290973 ZUCMDRAQTBQWBN-UHFFFAOYSA-N 197.322 2.239 0 50 AEAA in-vitro Cc1cc(O)ccc1N=O 4579004 XGCZABZDVJOWTL-UHFFFAOYSA-N 137.138 2.099 0 50 AEAA in-vitro CC(=O)[C@H]1CC=C(C)CC1 5191778 HOBBEYSRFFJETF-VIFPVBQESA-N 138.210 2.322 0 50 AEAA endogenous,in-man O=c1cc(-c2ccccc2)cc[nH]1 14982982 DNUDULSSNHKPHP-UHFFFAOYSA-N 171.199 2.042 0 50 AEAA in-vitro Cc1ccc2nc(C(=O)O)ccc2c1 39220197 WPEQJEGNZGMHEZ-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro CC1(C)OCCN[C@@H]1c1ccccc1 115882928 LFXBOBFIUVAOGT-LLVKDONJSA-N 191.274 2.126 0 50 AEAA CCN(CC)[Si](C)(C)C 169743035 JOOMLFKONHCLCJ-UHFFFAOYSA-N 145.322 2.163 0 50 AEAA in-vitro C[C@]1(COCc2ccccc2)CCO1 230529906 NIDLBPDVLIAMGR-GFCCVEGCSA-N 192.258 2.382 0 50 AEAA OCc1cccc(C23CC(C2)C3)c1 238705361 YUAMHOWFCCIIHG-UHFFFAOYSA-N 174.243 2.230 0 50 AEAA CC[C@H](N)C1(O)CCC(C)(C)CC1 958528327 MYTHYQCTUNGUOL-VIFPVBQESA-N 185.311 2.055 0 50 AEAA CCCC(=O)c1ccco1 395098 GONWJZJNVDRECJ-UHFFFAOYSA-N 138.166 2.262 0 50 AEAA endogenous,in-man CCN1C(=O)[C@H](C)[C@@H]1c1ccccc1 400123 RMAYOADKUMCTKV-MWLCHTKSSA-N 189.258 2.226 0 50 AEAA CCN1C(=O)[C@@H](C)[C@H]1c1ccccc1 400126 RMAYOADKUMCTKV-ONGXEEELSA-N 189.258 2.226 0 50 AEAA CN1Cc2cc3ccccc3cc2C1=O 400262 SPHXNJGRMMWNRP-UHFFFAOYSA-N 197.237 2.425 0 50 AEAA Nc1ccc2cccc(O)c2c1 1586321 ZYSOYLBBCYWEMB-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA CC(=O)Nc1ccc2[nH]ccc2c1 1673253 LEXRMCPBIULJNA-UHFFFAOYSA-N 174.203 2.126 0 50 AEAA in-vitro CCNc1ccc(OC)cc1 6920242 MCPNIYHJPMRCQU-UHFFFAOYSA-N 151.209 2.127 0 50 AEAA in-vitro CCNCCOc1c(C)cccc1C 19094351 WKYDJFOMCBXQBE-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA CCNc1ccc(OC)c(F)c1 37290295 IKQNUMLXANDMSF-UHFFFAOYSA-N 169.199 2.266 0 50 AEAA CCc1ncnc(Cl)c1Cl 38292733 RPVZESOQOOPTGU-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA CC(F)(F)[C@@H](N)c1ccccc1 212472973 HVKZYHAHTWMTSW-QMMMGPOBSA-N 171.190 2.342 0 50 AEAA FC(F)(F)[C@H]1CCC2(CC2)NC1 1535542459 BQGOUWKHQULJGX-LURJTMIESA-N 179.185 2.081 0 50 AEAA NCCCSc1ccccc1 1611246 XJESCJCYQFZYDZ-UHFFFAOYSA-N 167.277 2.128 0 50 AEAA in-vitro CC(C)(C)NCc1ccco1 6882609 IJNBNJINCKLJFU-UHFFFAOYSA-N 153.225 2.168 0 50 AEAA CC(C)(O)Cc1ccccc1F 19780388 NFOZMGHHOVKFIB-UHFFFAOYSA-N 168.211 2.139 0 50 AEAA C1=CC[C@]23[C@@H]4CC[C@@]2(C1)[C@@H]43 71785863 OZISRXYVNRXOQQ-DOLQZWNJSA-N 132.206 2.363 0 50 AEAA Cc1cc(C=O)cc(Cl)c1O 114357457 UFWGXFOKGNJAOS-UHFFFAOYSA-N 170.595 2.167 0 50 AEAA O=C(O)CCC12CCC(CC1)C2 205626571 KZODIXXPJRQJHV-UHFFFAOYSA-N 168.236 2.432 0 50 AEAA C[C@@H]1N[C@H](C)C[C@@H]1CC(F)(F)F 238857074 YAOVUTLHVSFKBC-DSYKOEDSSA-N 181.201 2.325 0 50 AEAA CCN[C@H]1CCCc2[nH]ccc21 725272688 SXCAXJPMVYIKQK-VIFPVBQESA-N 164.252 2.002 0 50 AEAA CN(CCF)C1Cc2ccccc2C1 759330653 OYNMOZVVAOYQJQ-UHFFFAOYSA-N 193.265 2.055 0 50 AEAA CC(=O)Oc1nc2ccccc2s1 389899 GLFGFXDDVYKLKP-UHFFFAOYSA-N 193.227 2.222 0 50 AEAA NCCC1C2CC3CC(C2)CC1C3 1859111 QQIDWRBNXQXUMI-UHFFFAOYSA-N 179.307 2.408 0 50 AEAA in-vitro O=C(O)c1ccc(F)c(Cl)c1F 2574997 YGYZTZAEZMCPSC-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA Fc1ccccc1C[C@@H]1CCCN1 2582607 QCUXMVRXZZBSCE-JTQLQIEISA-N 179.238 2.120 0 50 AEAA in-vitro CCCCNC1CCCC1 10473498 IDSLZDNFOXAOHR-UHFFFAOYSA-N 141.258 2.319 0 50 AEAA in-vitro Cc1ccc2c(c1)O[C@@H](C)CN2 19769965 XMQVNUTYQGTWSH-QMMMGPOBSA-N 163.220 2.188 0 50 AEAA Fc1ccc(-c2ncc[nH]2)cc1 36404216 GTIYLLQEFVPNTN-UHFFFAOYSA-N 162.167 2.216 0 50 AEAA in-vitro CNC(=O)Oc1cccc(Cl)c1 71774141 JMZYSXBCCWAOOO-UHFFFAOYSA-N 185.610 2.058 0 50 AEAA CC1=NCCC[C@@]1(O)c1ccccc1 96027315 FAVCMOSPUBBNBS-LBPRGKRZSA-N 189.258 2.129 0 50 AEAA C[C@H](O)c1ccc(C(F)(F)F)cn1 145000787 SLIPRZYFPIINFG-YFKPBYRVSA-N 191.152 2.154 0 50 AEAA in-vitro CC(C)c1ccccc1NN 88598 AZVAJAXYAJWWDC-UHFFFAOYSA-N 150.225 2.096 0 50 AEAA in-vitro COc1ncccc1C(F)(F)F 166574 SSAZZVQVJJXPMB-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA in-vitro Cc1ccc2oc(C(=O)O)cc2c1 524192 RNTYTQILDXWFLQ-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro CCOC(=O)c1cc(F)cc(F)c1 2506735 BLZSTFIKMISHNJ-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA O=C(O)Cc1coc2ccccc12 2599099 QWMVFCMIUUHJDH-UHFFFAOYSA-N 176.171 2.060 0 50 AEAA in-vitro CCCOc1cccc(CC(=O)O)c1 4227517 BNRVFOGZGZLVQJ-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro Cc1ccc2ccc(O)cc2n1 39017376 MUDWVGFCPWBBEP-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA O=C(O)[C@@]12CCCC[C@@H](CCC1)C2=O 45027874 KBCVEEISAMARTH-KWQFWETISA-N 196.246 2.001 0 50 AEAA Oc1cccnc1OC1CCCCC1 95723897 CTEQTBGYFIWIOI-UHFFFAOYSA-N 193.246 2.499 0 50 AEAA Nc1ccccc1[C@@H]1CC1(F)F 259857925 WWQFYSHEIYCVIY-ZETCQYMHSA-N 169.174 2.391 0 50 AEAA CC[C@H]1CCC(=O)C[C@@H]1n1cccn1 725361574 OFTJCKQCFKZIHN-ONGXEEELSA-N 192.262 2.203 0 50 AEAA CCC(C)(C)C(C)=O 2578023 QSHJLBQLQVSEFV-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA NCC12CC3CC(CC(C3)C1)C2 3861313 XSOHXMFFSKTSIT-UHFFFAOYSA-N 165.280 2.162 0 50 AEAA in-vitro O=Cc1c[nH]nc1C1CCCCC1 19089685 BXRULOQODMZHFW-UHFFFAOYSA-N 178.235 2.270 0 50 AEAA in-vitro Oc1cnc2c(F)c(F)ccc2c1 148811431 SRRUKTJMDNQDGX-UHFFFAOYSA-N 181.141 2.219 0 50 AEAA COc1ccc(O)c(C(F)F)c1 168466016 UXBYXDIZYMKZLY-UHFFFAOYSA-N 174.146 2.338 0 50 AEAA CC(C)(C)OC(=O)Nc1ncco1 1857781148 OXROIRWYICUEMZ-UHFFFAOYSA-N 184.195 2.022 0 50 AEAA Nc1c(O)ccc2ccccc12 119429 FHMMQQXRSYSWCM-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro CCOC(=O)c1cc2oc(C)cc2[nH]1 5066231 GDOXDFUPXCOUGX-UHFFFAOYSA-N 193.202 2.246 0 50 AEAA CCOC(=O)c1ccc2cc[nH]c2c1 21299507 MHAKZTRHBLCYKV-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@H]1c1cccc(F)c1 37380524 WRSJNCVKPWFCPM-DTWKUNHWSA-N 180.178 2.014 0 50 AEAA COC(=O)c1ccc(N)c(Cl)c1C 201489211 NVUPMWDKEAFYSG-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA F[C@@H]1CC[C@H](NC2CCCC2)C1 307717334 JKHLJTCBVPHXCB-SCZZXKLOSA-N 171.259 2.409 0 50 AEAA CO[C@@H]1CC(=O)CC[C@H]1C(C)C 725361043 KKKLOODXQJDMSP-VHSXEESVSA-N 170.252 2.027 0 50 AEAA O=C(O)c1cc2cnccc2cc1F 1775955207 FHMMMQXTIDQHKC-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CCN(CC)C(=O)c1cccc(C)c1 1291 MMOXZBCLCQITDF-UHFFFAOYSA-N 191.274 2.477 0 50 AEAA biogenic,world NCc1cnc(-c2ccccc2)s1 38493 PKLIUDDDCZOCFU-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA in-vitro CSc1nc2ccccc2[nH]1 81371 OCKJFOHZLXIAAT-UHFFFAOYSA-N 164.233 2.285 0 50 AEAA in-vitro Nc1ccc2c(c1)C(=O)c1ccccc1-2 154807 SJODITPGMMSNRF-UHFFFAOYSA-N 195.221 2.480 0 50 AEAA in-vitro O=C1CCC(C(F)(F)F)CC1 157897 IPQDZFUZVJKAKZ-UHFFFAOYSA-N 166.142 2.308 0 50 AEAA in-vitro CCC(=O)c1cccs1 159604 MFPZQZZWAMAHOY-UHFFFAOYSA-N 140.207 2.341 0 50 AEAA endogenous,in-man CC(=O)Nc1cc(Cl)c(C)cc1O 395024 NOTGPOHVOYWBLO-UHFFFAOYSA-N 199.637 2.312 0 50 AEAA in-vitro Oc1ccc(F)c2cccnc12 1385182 YHXLEKUJMPEQAJ-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro CSc1ccccc1O 1701825 SOOARYARZPXNAL-UHFFFAOYSA-N 140.207 2.114 0 50 AEAA endogenous,in-man CC(C)Oc1ccccc1N 2011680 PZOZYLSYQJYXBI-UHFFFAOYSA-N 151.209 2.056 0 50 AEAA in-vitro Cc1cccc(SCCO)c1 2511127 XSSMQZPIQCALIN-UHFFFAOYSA-N 168.261 2.079 0 50 AEAA COc1cc(F)c(C(C)=O)c(F)c1 2527844 YZVNPIUPAKOREH-UHFFFAOYSA-N 186.157 2.176 0 50 AEAA in-vitro NC1CCCCCCC1 3860310 HSOHBWMXECKEKV-UHFFFAOYSA-N 127.231 2.058 0 50 AEAA CCC[C@H](C(=O)O)C(C)C 5837541 ODPKTGAWWHZBOY-ZETCQYMHSA-N 144.214 2.143 0 50 AEAA in-vitro Oc1c(Cl)c(F)nc(F)c1Cl 16082821 MJAWMRVEIWPJRW-UHFFFAOYSA-N 199.971 2.372 0 50 AEAA in-vitro CC(C)(C)[C@@H]1CC=C[C@H](O)C1 45071144 OOEPVZSVTNDRRX-BDAKNGLRSA-N 154.253 2.360 0 50 AEAA C[C@H]1NC2C[C@@H]3CC1C[C@H](C2)C3 113686365 HCFQDGBPSLXDLY-GLAPFTFBSA-N 165.280 2.173 0 50 AEAA C[C@H]1[C@@H](CN)C[C@H]2C[C@H]1C2(C)C 205196927 MUOITVAMHSVXLO-QCLAVDOMSA-N 167.296 2.263 0 50 AEAA Cc1c(C(=O)O)cnn1[C@@H](C)C(C)C 306677524 ZANKQPFRINQWLM-ZETCQYMHSA-N 196.250 2.107 0 50 AEAA CC(C)(CC(=O)O)c1ccccc1 393261 JTZZMXVIHNHASS-UHFFFAOYSA-N 178.231 2.439 0 50 AEAA in-vitro CC(C)=C[C@H]1[C@H](CO)C1(C)C 1656185 HIPIENNKVJCMAP-IUCAKERBSA-N 154.253 2.217 0 50 AEAA biogenic,in-vitro CC(=O)COc1ccc(Cl)cc1 1677449 DFBZHQBJMFLYJF-UHFFFAOYSA-N 184.622 2.308 0 50 AEAA in-vitro Clc1ccccc1C[C@H]1CCNC1 2529108 SVJGDVDJMBNCGU-SECBINFHSA-N 195.693 2.492 0 50 AEAA in-vitro Cc1cc(Cl)c(C)c(C=O)c1O 4299096 DIYMGLXBYXWZBA-UHFFFAOYSA-N 184.622 2.475 0 50 AEAA Cc1noc(N)c1-c1ccc(F)cc1 10493678 HXTCHTAPZWBENU-UHFFFAOYSA-N 192.193 2.371 0 50 AEAA in-vitro Cc1cccc(CC2(N)CC2)c1 16745493 VJIPYCHSUAYUQY-UHFFFAOYSA-N 161.248 2.029 0 50 AEAA O=Cc1cc(F)c(F)cc1Cl 26892848 GWUMAKZIHXGJKC-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CCOc1ccc2c(c1)C(=O)CC2 34440576 FXWIWVFACNRFHI-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA in-vitro CCN[C@H](CC)C(=O)c1ccccc1 59922828 HEPVRDHGUWFXJS-LLVKDONJSA-N 191.274 2.257 0 50 AEAA in-vitro C=Cc1ccc2c(c1)CC2 71254438 DTGDMPJDZKDHEP-UHFFFAOYSA-N 130.190 2.428 0 50 AEAA CO[C@@](C)(c1ccccc1)C(C)(C)O 393463 CTXWOPTUGKPLRO-LBPRGKRZSA-N 194.274 2.319 0 50 AEAA CC[C@H](Cc1cccc(O)c1)C(=O)O 2871098 APDIHWXZDGCAGL-SECBINFHSA-N 194.230 2.046 0 50 AEAA in-vitro CCOc1cccc(NC(=O)CC)c1 8723239 ULCGZVXTPFCIAY-UHFFFAOYSA-N 193.246 2.434 0 50 AEAA CC(C)(C)Nc1ccnc(Cl)n1 22114172 YWLVEBCUJRKAMO-UHFFFAOYSA-N 185.658 2.340 0 50 AEAA Clc1nccc2c1CCCN2 35270004 JVMIUCCIXSCUTR-UHFFFAOYSA-N 168.627 2.093 0 50 AEAA in-vitro Nc1cnc2c(Cl)cccc2c1 39119780 AUEFQGAQNYYPQE-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Cc1ccc(N=S=O)c(C)c1 39192153 ISKOIKOKBMSBKK-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA O=C(O)C1CCC2(CCC2)CC1 44138826 HWXCQNVQAKNSHJ-UHFFFAOYSA-N 168.236 2.432 0 50 AEAA in-vitro Oc1c(F)cccc1OC(F)(F)F 166110484 OENLDLKWOLIXAM-UHFFFAOYSA-N 196.099 2.430 0 50 AEAA CCO[C@H](C)[C@H]1[C@@H]2C3[C@@H]4C(C[C@H]21)[C@@H]34 257356971 LJENKAZJCUPOOG-WDWWUKPCSA-N 178.275 2.169 0 50 AEAA c1ccc(-c2cnc3n2CCC3)cc1 390356 VACIVTQGDQPIGP-UHFFFAOYSA-N 184.242 2.496 0 50 AEAA Cc1ccc(Br)cn1 966674 OFKWIQJLYCKDNY-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro CCCC[C@H](CC)C(=O)O 1648303 OBETXYAYXDNJHR-ZETCQYMHSA-N 144.214 2.287 0 50 AEAA endogenous,in-man C[C@H](N)c1cccc2cnccc12 20418142 QPDOKFBCSKHSEX-QMMMGPOBSA-N 172.231 2.255 0 50 AEAA CNC1(CN2CCCC2)CCCCC1 38202335 PLNXZYFWDLFUPA-UHFFFAOYSA-N 196.338 2.005 0 50 AEAA in-vitro Oc1cnc2c(F)cccc2c1 83138136 CZUQMRPFJUOMDP-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro O=Cc1ccc2ncccc2c1F 115364832 IGQPDKYTLTYPAP-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA CC(C)COc1cccnc1 142606215 HFZWFMVFKNMMGP-UHFFFAOYSA-N 151.209 2.116 0 50 AEAA CC(C)[C@H](C)[C@H](C)CC(=O)O 202952767 DZPKANIFTIMQQY-SFYZADRCSA-N 158.241 2.389 0 50 AEAA CO[C@@H]1CC(=O)CC[C@@H]1C(C)C 725361041 KKKLOODXQJDMSP-NXEZZACHSA-N 170.252 2.027 0 50 AEAA CNc1ncnc2sc(C)c(C)c12 39883 BKOSOHWFMPLYRS-UHFFFAOYSA-N 193.275 2.350 0 50 AEAA CCOC(=O)c1cccc(C)c1 407118 WSJNYOVBJSOQST-UHFFFAOYSA-N 164.204 2.172 0 50 AEAA in-vitro Cc1ccc(O)cc1C 1576886 YCOXTKKNXUZSKD-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA endogenous,in-man O=Cc1cccc(OC(F)(F)F)c1 2584326 FQEVHRCPXFKJHF-UHFFFAOYSA-N 190.120 2.398 0 50 AEAA in-vitro Fc1ccccc1[C@H]1CCCN1 3732300 NOJCVVKIBLHAGW-SNVBAGLBSA-N 165.211 2.250 0 50 AEAA in-vitro CCCn1c(C(C)C)n[nH]c1=S 6493372 AYYGMEIWTNMKBY-UHFFFAOYSA-N 185.296 2.474 0 50 AEAA in-vitro Cc1ccc(OCCNC(C)C)cc1 12137854 FDLNWIWPYNPXRN-UHFFFAOYSA-N 193.290 2.372 0 50 AEAA Nc1ncnc2scc(C3CC3)c12 12404891 PFGBVWDPJRAVMJ-UHFFFAOYSA-N 191.259 2.151 0 50 AEAA in-vitro C[C@](O)(c1ccccc1)c1ccccn1 15782088 JZSWVCNVNOZMFN-ZDUSSCGKSA-N 199.253 2.337 0 50 AEAA in-vitro C[C@H]1CCC[C@@H](C)N1C[C@H]1CCCN1 34792258 IKSMAKBWWFHGQO-GRYCIOLGSA-N 196.338 2.001 0 50 AEAA in-vitro CC(C)c1ccc(Cl)nn1 36168385 UYKSBKJSQWGYTQ-UHFFFAOYSA-N 156.616 2.253 0 50 AEAA in-vitro Cn1ccnc1[Si](C)(C)C(C)(C)C 169876769 QXALJDVEKIUPAE-UHFFFAOYSA-N 196.370 2.136 0 50 AEAA O[C@H](c1cccnc1)c1cccs1 45904 NCIAQCDWSORLTA-SNVBAGLBSA-N 191.255 2.225 0 50 AEAA biogenic,in-vitro CC(=O)c1cccc(Cl)c1O 157823 GBWVDQBTXFIIJF-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro NC(=S)C12CC3CC(CC(C3)C1)C2 402296 ONLDDZWBSCSPTI-UHFFFAOYSA-N 195.331 2.489 0 50 AEAA in-vitro Nc1c(F)cccc1Cl 2389922 ZJLAWMDJTMMTQB-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA in-vitro Clc1cccc(Br)n1 2556257 JWTZSVLLPKTZJP-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro O=C(O)c1cc(C2CCCCC2)no1 4384335 NWLZQPLTGHCFHG-UHFFFAOYSA-N 195.218 2.421 0 50 AEAA in-vitro CCc1cncc(Br)c1 20358054 POFDPNRTCRTDMQ-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro Nc1cc(Cl)ncc1C(F)(F)F 91305347 BVKYVDJDCQLPEC-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CC(C)(C)c1cc(C(=O)O)c[nH]1 261508847 XOSJCFWMGDKZTM-UHFFFAOYSA-N 167.208 2.010 0 50 AEAA CC(C)c1cnc(N2CC[C@@H](F)C2)o1 1775998442 DGUAMIRTIRZPTL-MRVPVSSYSA-N 198.241 2.346 0 50 AEAA O=C(O)CCNc1ccc(Cl)cc1 81406 YQOYIDOVKCGQTJ-UHFFFAOYSA-N 199.637 2.227 0 50 AEAA CCN(C(C)=O)c1ccccc1 394524 FSSVIYSWRLKICW-UHFFFAOYSA-N 163.220 2.059 0 50 AEAA Brc1cnc2[nH]ccc2c1 4352690 LPTVWZSQAIDCEB-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CNC12CC3CC(CC(C3)C1)C2 4554358 NZOLSRPWNVZXTK-UHFFFAOYSA-N 165.280 2.175 0 50 AEAA in-vitro CC[C@H](C)C(C)(C)CO 34355684 GBONVOIRPAJSLA-ZETCQYMHSA-N 130.231 2.051 0 50 AEAA O=C(O)c1sc(Cl)nc1Cl 39208386 AMEPJXXVIJZMJL-UHFFFAOYSA-N 198.030 2.148 0 50 AEAA in-vitro CCc1cc2c(O)nccc2o1 306460094 ODTGTLPVYGDNTL-UHFFFAOYSA-N 163.176 2.096 0 50 AEAA CC(C)Oc1cccc(C(=O)O)c1 141647 QPVBLLQBUNVSJT-UHFFFAOYSA-N 180.203 2.172 0 50 AEAA biogenic COc1ccc(NC(=O)C(C)C)cc1 362058 VYJJVIXNXXKTFM-UHFFFAOYSA-N 193.246 2.290 0 50 AEAA CCOC(=O)c1cc(C)cc(C)c1O 392626 OLJPNVPVAAOUIJ-UHFFFAOYSA-N 194.230 2.186 0 50 AEAA Fc1ccc(Cl)cc1 394368 RJCGZNCCVKIBHO-UHFFFAOYSA-N 130.549 2.479 0 50 AEAA NC(=O)c1ccccc1-c1ccccc1 497053 GTKIGDZXPDCIKR-UHFFFAOYSA-N 197.237 2.453 0 50 AEAA in-vitro CC(=O)OCC1CCCCC1 1686422 FXKHUBNHBYCRNH-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA in-vitro CCCC(CCC)C(=O)O 3008621 NIJJYAXOARWZEE-UHFFFAOYSA-N 144.214 2.287 0 50 AEAA biogenic,fda CCCNCc1ccc(C)cc1 4205043 KEPDRVSVMRMGCR-UHFFFAOYSA-N 163.264 2.495 0 50 AEAA in-vitro CCNc1cc(Cl)ccn1 32914833 QYUPVMQNBJYJRE-UHFFFAOYSA-N 156.616 2.167 0 50 AEAA Cc1coc2ccc(N)cc12 82839949 IRUXPIPZLCHAKN-UHFFFAOYSA-N 147.177 2.323 0 50 AEAA in-vitro [C-]#[N+]c1cccc(C(=O)OC)c1 95697940 LWXRYLFWHIMKNP-UHFFFAOYSA-N 161.160 2.024 0 50 AEAA C[C@@H](N)c1cc(Cl)cc2c1OCC2 157255081 KSYXYUVBXXHRHM-ZCFIWIBFSA-N 197.665 2.295 0 50 AEAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1 169616643 YKCSYIYQRSVLAK-FOGDFJRCSA-N 191.274 2.125 0 50 AEAA in-vitro O=CNc1cccc2ccccc12 409835 CGRYTQQVSFZYCI-UHFFFAOYSA-N 171.199 2.408 0 50 AEAA in-vitro CC1=C[C@H](O)CC(C)(C)C1 1558396 LDRWAWZXDDBHTG-QMMMGPOBSA-N 140.226 2.114 0 50 AEAA in-vitro CCCCC[C@@H]1CCC(=O)O1 3875729 OALYTRUKMRCXNH-MRVPVSSYSA-N 156.225 2.272 0 50 AEAA endogenous,in-man COC(=O)c1csc2cnccc12 32202041 MTYYZCUGEPQHNG-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA in-vitro Cc1cc(C(F)(F)F)ccn1 34361383 VAWGXUBCGWYGEQ-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro CN[C@@H](C)C(=O)c1ccc(C)c(C)c1 41608708 IBZRXTVDTGVBIS-JTQLQIEISA-N 191.274 2.094 0 50 AEAA in-vitro CC[C@@H](N)C(=O)c1ccc(Cl)cc1 55466489 PDNICASLNUMGMR-SECBINFHSA-N 197.665 2.260 0 50 AEAA Cc1ccc(Cl)c(CN)c1 71792232 LSGWYUKJBUIIKZ-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro NCc1ccccc1C(F)F 91305784 KMFXUUBMQYTOGY-UHFFFAOYSA-N 157.163 2.083 0 50 AEAA C[S@@](=N)(=O)c1ccc(Cl)cc1 100288596 XSKJSJPUIQNRSQ-LLVKDONJSA-N 189.667 2.375 0 50 AEAA C[C@@H]1C[C@H](N)CCC1(C)C 166063633 IGBKZYUCPMYPJU-HTQZYQBOSA-N 141.258 2.160 0 50 AEAA CC(C)[C@@H](C)[C@@H](C)CC(=O)O 202952731 DZPKANIFTIMQQY-JGVFFNPUSA-N 158.241 2.389 0 50 AEAA FCc1ccc(F)c(F)c1 205404380 GREAXFQBTJYFAI-UHFFFAOYSA-N 146.111 2.434 0 50 AEAA COc1cccc(C)c1OC 388105 WMXFNCKPYCAIQW-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA in-vitro CC(=O)Nc1cccc2[nH]ccc12 408696 KFOSTPNYFKCANZ-UHFFFAOYSA-N 174.203 2.126 0 50 AEAA CC(C)(O)c1ccccc1C(C)(C)O 1653056 KSMBFKMHJGVFQO-UHFFFAOYSA-N 194.274 2.141 0 50 AEAA C[C@@]1(O)CCCc2ccccc21 4593468 HAQPAIYNBOCMTO-LLVKDONJSA-N 162.232 2.230 0 50 AEAA CCOC(=S)Nc1ccccc1 11525648 WXNKKAIEQXMTBZ-UHFFFAOYSA-N 181.260 2.420 0 50 AEAA in-vitro Cc1cc(Br)cnc1C 66327927 PVWAMZCIAHXKJP-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro C1=C[C@H]2CC[C@@H]3C=CC1C23 71785748 WFYJSBGFDIPAEJ-ZNHWEVIXSA-N 132.206 2.385 0 50 AEAA O=C1CC[C@@H](c2ccccc2)C(=O)C1 101174129 PZLUHOIVGBWDBW-NSHDSACASA-N 188.226 2.092 0 50 AEAA COC(=O)CC1(C)CCCC1 116300283 HRQBMQRDFSRNDL-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA O=C(O)c1cc(F)cc2ccncc12 307176982 HPKZYMUSHOSMAS-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CCCCC[C@@H](CN(C)C)C(C)=O 1848434201 ZWUUSLRDEDLBHP-NSHDSACASA-N 185.311 2.334 0 50 AEAA in-vitro O[C@H]1CC=CCCC=CCCC[C@H]1O 394389 JLFYUWDLQLQRLO-NEPJUHHUSA-N 196.290 2.175 0 50 AEAA NNc1cccc2ccccc12 1234999 XBCIOBSQHJYVBQ-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro C[C@H]1CN(C(C)(C)C)CC[C@@H]1N(C)C 4947573 JSNCSHJZVZNBDE-QWRGUYRKSA-N 198.354 2.057 0 50 AEAA CC1=C(C)[N+](=O)[C@H]2CCCC[C@@H]2N1O 6243501 OJORUCFYPFGJEU-UWVGGRQHSA-N 197.258 2.033 0 50 AEAA CC[C@@H](C)[C@@H](C(=O)O)n1cccc1 12404604 PKQHKIWRQMZUHQ-BDAKNGLRSA-N 181.235 2.160 0 50 AEAA in-vitro Cc1ccccc1[C@H]1CCCNC1 19088643 KQSRZADCJRPBDF-NSHDSACASA-N 175.275 2.462 0 50 AEAA in-vitro CCOC(=O)c1ccsc1C 38916186 GNOBQWZOPPOTMC-UHFFFAOYSA-N 170.233 2.233 0 50 AEAA in-vitro ClC1(Cl)[C@H]2OCCCC[C@H]21 43214651 QTLJITRFMRCOFC-RITPCOANSA-N 181.062 2.359 0 50 AEAA CC(=O)c1cccc(C2CC2)n1 238072835 MHQPKZGNGRUBLV-UHFFFAOYSA-N 161.204 2.162 0 50 AEAA CC(C)[C@H]1COC([C@@H]2C=CCC2)=N1 1857523949 RZLWHQYOTDRMNX-NXEZZACHSA-N 179.263 2.406 0 50 AEAA Clc1nc(Cl)c2c(n1)CCC2 1641358 GDHHAOFBLGZCMI-UHFFFAOYSA-N 189.045 2.272 0 50 AEAA in-vitro NCCc1ccccc1C(F)(F)F 1845697 LIERORLYMWHXDL-UHFFFAOYSA-N 189.180 2.207 0 50 AEAA in-vitro NCc1ccc2ccccc2c1 2508288 XBCAHQUVHHVHHL-UHFFFAOYSA-N 157.216 2.299 0 50 AEAA in-vitro O=Cc1ccc(Cl)c(F)c1 2512519 AZMDWRPTDCIFRD-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro c1ccc(NCc2cccnc2)nc1 4716439 FFFSSRCJMCCHQQ-UHFFFAOYSA-N 185.230 2.089 0 50 AEAA NC/C(=C/Cl)c1ccccc1 13534929 ZJFTZQUVVDDAGU-TWGQIWQCSA-N 167.639 2.225 0 50 AEAA CCCOc1cccc(O)c1F 261493559 DNGSMZOJOOOLMV-UHFFFAOYSA-N 170.183 2.320 0 50 AEAA Br/C=C/c1ccncc1 306275684 QXGOMGWBBPJBKO-DAFODLJHSA-N 184.036 2.447 0 50 AEAA O=C(O)c1ccc(Cl)s1 125451 QZLSBOVWPHXCLT-UHFFFAOYSA-N 162.597 2.100 0 50 AEAA in-vitro Cc1cc(C)cc(C(=O)O)c1 330139 UMVOQQDNEYOJOK-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA in-vitro COc1cc(F)c(F)c(F)c1 2584325 WVGMXLCSROHOIY-UHFFFAOYSA-N 162.110 2.113 0 50 AEAA in-vitro N[C@H]1CCCc2c(F)cc(F)cc21 8699652 CUGDJBUUTWZPCY-JTQLQIEISA-N 183.201 2.301 0 50 AEAA in-vitro CC[C@H](N)c1cccc(OC)c1 20264964 YKOYYTCNJPJMSK-JTQLQIEISA-N 165.236 2.105 0 50 AEAA in-vitro C=Cc1ccc(CC(=O)OC)cc1 71773962 KDHZKCPMBLLEQE-UHFFFAOYSA-N 176.215 2.045 0 50 AEAA CC(C)Nc1cc(C(F)(F)F)n[nH]1 79387549 WEIHJHWCXFNUPL-UHFFFAOYSA-N 193.172 2.249 0 50 AEAA BrC1=CC=CC1 136030736 OZDZHQJWJQHHMD-UHFFFAOYSA-N 144.999 2.225 0 50 AEAA in-vitro CCc1cccnc1Br 142259293 CCFSFJBKZLDTAX-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA Cc1n[nH]cc1-c1cnc(Cl)s1 725271297 BJPYDBVHGWHRRD-UHFFFAOYSA-N 199.666 2.495 0 50 AEAA CC[C@H]1CCC(=O)C[C@@H]1N(C)C(C)C 725361252 MRCYPDSPEPVLPY-JQWIXIFHSA-N 197.322 2.474 0 50 AEAA CC(=O)c1cccc(F)c1F 157330 PQUXFUBNSYCQAL-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro Clc1cccc(Cl)n1 331613 FILKGCRCWDMBKA-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA CCOC(OCC)C(C)C 2522802 KZDFOVZPOBSHDH-UHFFFAOYSA-N 146.230 2.042 0 50 AEAA Cc1ccnc(C[C@H]2CCCCN2)c1 3734803 DBKDDPQJNILUTP-LLVKDONJSA-N 190.290 2.075 0 50 AEAA in-vitro O=C(O)[C@@H]1CCCc2ccccc21 6243422 VDLWTJCSPSUGOA-SNVBAGLBSA-N 176.215 2.191 0 50 AEAA biogenic,in-vitro CC1(C)OC(=O)C=C1c1ccccc1 39274785 XLKJCJZGQVIICV-UHFFFAOYSA-N 188.226 2.405 0 50 AEAA Fc1ccc2c(c1)CCC2 49778410 XNSBRSZLJZUOJH-UHFFFAOYSA-N 136.169 2.314 0 50 AEAA in-vitro Nc1cc(Cl)c2ncccc2c1 82049616 RCACJWHTFMNNFC-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro C[Si](C)(C)n1nnc2ccccc21 169743417 VHOLOZYRMQVHBK-UHFFFAOYSA-N 191.310 2.114 0 50 AEAA in-vitro C[C@@H]1CC[C@@H]2CCCN[C@H]2C1 251836038 NTFIZKBFGDVPFN-UTLUCORTSA-N 153.269 2.175 0 50 AEAA CSc1cccc(NC(C)=O)c1 362997 DFRHNWNBWOIBRW-UHFFFAOYSA-N 181.260 2.367 0 50 AEAA in-vitro CC1(C)OC(=O)N[C@H]1c1ccccc1 396165 HSQRCAULDOQKPF-VIFPVBQESA-N 191.230 2.246 0 50 AEAA CC[C@@H](C(=O)OC)c1ccccc1 399773 PPIQQNDMGXNRFA-SNVBAGLBSA-N 178.231 2.353 0 50 AEAA in-vitro Nc1ccc(-c2ccncc2)cc1 1433318 GKVYVZSNXXTOMQ-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CCCCc1ccc(C(=O)O)nc1 1531682 DGMPVYSXXIOGJY-UHFFFAOYSA-N 179.219 2.122 0 50 AEAA biogenic,in-vitro CC(C)c1ccccc1OCCO 1605530 HGYJADMDWCVAIY-UHFFFAOYSA-N 180.247 2.181 0 50 AEAA CC(=O)c1cccc(C)c1 1678782 FSPSELPMWGWDRY-UHFFFAOYSA-N 134.178 2.198 0 50 AEAA in-man FC(F)(F)c1cc(Cl)ncn1 2540225 TYSPDLZOMUDHQZ-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro Brc1n[nH]c2ccccc12 4037279 HTKXRTUKPXEALT-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Cc1ccccc1[C@@H](N)c1ccncc1 4536702 ODUGKKIZGXGYDM-ZDUSSCGKSA-N 198.269 2.438 0 50 AEAA in-vitro Cc1cc(C)c2c(c1)C(=O)CC2 32299555 CXWJSLVFUZGIAN-UHFFFAOYSA-N 160.216 2.432 0 50 AEAA CCc1cccc(N[C@H]2CCNC2)c1 86724938 BNKGBVCGATYNSW-LBPRGKRZSA-N 190.290 2.023 0 50 AEAA CC(=O)CC(=O)c1ccc(C)cc1 100095795 QJRMUROMTUDYAH-UHFFFAOYSA-N 176.215 2.157 0 50 AEAA in-vitro O=C(O)C12CCC(C(F)F)(CC1)C2 1772795303 GXFVCDJDKQBCFT-UHFFFAOYSA-N 190.189 2.287 0 50 AEAA CCCCOc1ccccn1 1656320 OFLSKXBALZCMCX-UHFFFAOYSA-N 151.209 2.261 0 50 AEAA in-vitro O[C@H]1CCC[C@@H]1C1CCCC1 2168871 QMWSCHMOUMCING-ZJUUUORDSA-N 154.253 2.338 0 50 AEAA CNc1nc2cc(Cl)ccc2[nH]1 26440458 MAQVPTMVKMRGLK-UHFFFAOYSA-N 181.626 2.258 0 50 AEAA C[C@H]1CNC[C@@H]1c1ccccc1 76593974 RNWURHRRQATWCP-ONGXEEELSA-N 161.248 2.010 0 50 AEAA in-vitro COC1(OC)CCCCC[C@@H]1F 601013361 AGTZSGGWGMAQNF-QMMMGPOBSA-N 176.231 2.278 0 50 AEAA N=C(N)c1cc(Cl)cc(Cl)c1 115281 QJOTULWNKIGVIQ-UHFFFAOYSA-N 189.045 2.277 0 50 AEAA in-vitro COC(C)(OC)c1ccccc1 389844 XKSUVRWJZCEYQQ-UHFFFAOYSA-N 166.220 2.152 0 50 AEAA CCCC[C@@H](CC)CO 1529451 YIWUKEYIRIRTPP-MRVPVSSYSA-N 130.231 2.195 0 50 AEAA endogenous,in-man CCCC[C@@H](CC)CO[N+](=O)[O-] 1849699 NKRVGWFEFKCZAP-MRVPVSSYSA-N 175.228 2.411 0 50 AEAA CC[C@@](C)(O)c1ccccc1 2039441 XGLHYBVJPSZXIF-SNVBAGLBSA-N 150.221 2.304 0 50 AEAA in-vitro C1CCC([C@H]2CCCN2)CC1 3732238 KRDXTHSSNCTAGY-SNVBAGLBSA-N 153.269 2.319 0 50 AEAA in-vitro Cc1ccc(-c2cc(N)n[nH]2)cc1C 4234666 ADUYXLFYSLLVDA-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA Cn1c(/C=C/c2ccccc2)cc[n+]1C 4952168 UNIWALLHWUKMPJ-CMDGGOBGSA-N 199.277 2.020 0 50 AEAA Nc1ccc(-c2ccc(N)cc2N)cc1 8701977 GMJHZZCVWDJKFB-UHFFFAOYSA-N 199.257 2.100 0 50 AEAA Oc1noc2cc(Cl)ccc12 15923721 SJAPSPJRTQCDNO-UHFFFAOYSA-N 169.567 2.187 0 50 AEAA in-vitro Cc1ccc2c(c1)cc(C=O)n2C 16124063 JCSJJINMAAPHJV-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro CC(=O)N/C(Cl)=C\c1ccccc1 25628502 NGYIKFDITLGDBO-YFHOEESVSA-N 195.649 2.360 0 50 AEAA Nc1cc2ocnc2cc1Cl 26893262 NZEGGJATCKIJIN-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro CSc1nc2nc(C)ccc2o1 40449739 RCLQQPAEIFKRHI-UHFFFAOYSA-N 180.232 2.253 0 50 AEAA in-vitro CCCc1onc(C)c1C(=O)OCC 91305344 WAPVSAGFVAIVRD-UHFFFAOYSA-N 197.234 2.112 0 50 AEAA in-vitro Oc1cnc(C2CC2)c(Cl)c1 91692434 NCPJWBXWCICLPS-UHFFFAOYSA-N 169.611 2.318 0 50 AEAA in-vitro Clc1ccn2ncnc(Cl)c12 95742864 QUFRWQJHIBMRGA-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro Br/C=C/c1ccccn1 145245520 LYAQLPATOYFNDD-SNAWJCMRSA-N 184.036 2.447 0 50 AEAA O[C@@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1O 238716978 YHGWPWYUVDZVEX-WRWGMCAJSA-N 198.306 2.089 0 50 AEAA Cc1nc2cc3c(cc2s1)OCO3 78137 DYHNUNYGLLPGKS-UHFFFAOYSA-N 193.227 2.333 0 50 AEAA CC(=O)CCOCc1ccccc1 1666484 BTOZGSIVAZGXCH-UHFFFAOYSA-N 178.231 2.182 0 50 AEAA CCCC[C@@](C)(O)CC 2037188 PQOSNJHBSNZITJ-QMMMGPOBSA-N 130.231 2.338 0 50 AEAA in-vitro Cc1ccccc1[C@@H](N)C1CC1 3739115 DIDFGEMIEMUSRJ-NSHDSACASA-N 161.248 2.405 0 50 AEAA in-vitro OC/C=C/C=C/c1ccc(F)cc1 5671812 ZOHIQKAEFVTMSL-ZPUQHVIOSA-N 178.206 2.387 0 50 AEAA COc1cc(C(C)=O)ccc1C 14488648 SZYKDYIBUSNYRS-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA in-vitro Cc1c(Br)ccnc1F 21981953 YRLGBXZZABNBNL-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro COc1ccc(Cl)cc1O 32188385 HIWHLFQMDDWLRB-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro O=C(Cc1ccccn1)C1CCCC1 34768907 PTLMTAYBMFQGTH-UHFFFAOYSA-N 189.258 2.383 0 50 AEAA CCOc1ncc(Cl)cc1F 38536977 VWGBQMRDTSDSKE-UHFFFAOYSA-N 175.590 2.273 0 50 AEAA in-vitro Oc1cnc2cc(F)c(F)cc2c1 38810388 JUDXGCGCWKDXGL-UHFFFAOYSA-N 181.141 2.219 0 50 AEAA O=C(O)C1CCC2(CC1)CC2 44138822 WSLJLPGZOGZIOK-UHFFFAOYSA-N 154.209 2.041 0 50 AEAA in-vitro CNCc1c(C)oc2ccccc12 115670868 QVBFBLJFXALUTB-UHFFFAOYSA-N 175.231 2.461 0 50 AEAA Cc1nc(-c2ccccc2)ncc1C=O 158933 RRWWVHHCAGDAIW-UHFFFAOYSA-N 198.225 2.265 0 50 AEAA in-vitro CC(C)CC(O)CC(C)C 1691303 HXQPUEQDBSPXTE-UHFFFAOYSA-N 144.258 2.440 0 50 AEAA endogenous,in-man Nc1c(S)cccc1Cl 20156627 XERMPLQXCQQVGU-UHFFFAOYSA-N 159.641 2.211 0 50 AEAA in-vitro COC(=O)N1C[C@]2(C)CC=CC[C@]12C 45069613 FFYYCORKNXYQEX-QWRGUYRKSA-N 195.262 2.183 0 50 AEAA Nc1cc(C(F)(F)F)c(F)cc1O 115062890 MBZBRTILTIBIJH-UHFFFAOYSA-N 195.115 2.132 0 50 AEAA CC(C)(C)OC(=O)N1O[C@H]2CC[C@H]1C2 601013375 LCYKOUKEUPCBSX-YUMQZZPRSA-N 199.250 2.090 0 50 AEAA O=c1ccc2cc(Cl)c(O)cc2o1 57893 CFVSMUGHMLAHRB-UHFFFAOYSA-N 196.589 2.152 0 50 AEAA biogenic,in-vitro CC[C@H](C)NC(=O)Cc1ccccc1 405220 IMBKCYFEQQRLSE-JTQLQIEISA-N 191.274 2.144 0 50 AEAA Cc1c[nH]c2ccccc12 897468 ZFRKQXVRDFCRJG-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA endogenous,in-man CC(=O)Cc1ccc(C)cc1 1649060 NOXKUHSBIXPZBJ-UHFFFAOYSA-N 148.205 2.127 0 50 AEAA in-vitro CCc1cc(Cl)ccc1N 2011243 FRZVXNRFFMHYFO-UHFFFAOYSA-N 155.628 2.485 0 50 AEAA in-vitro O=c1ccc2cccc(Cl)c2[nH]1 12959359 JNXUGJMCFLONJN-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro Cc1ccccc1-c1nnc(S)[nH]1 18093943 SMHIAXYYNWVQCY-UHFFFAOYSA-N 191.259 2.069 0 50 AEAA CCC[C@@H](C)[C@H]1NCCCS1 19925225 RTGSJOUFKVMUFN-BDAKNGLRSA-N 173.325 2.475 0 50 AEAA CC(C)(C)Oc1ccccc1N 20507035 OPLRGDWRAZQGQZ-UHFFFAOYSA-N 165.236 2.446 0 50 AEAA in-vitro Cc1ncsc1Br 34435727 IIMLZWMRQNCPTM-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CCOC(=O)c1ccc2ocnc2c1 90470775 NYONLFVSTRIQFN-UHFFFAOYSA-N 191.186 2.005 0 50 AEAA in-vitro CC(C)(C)OC(=O)N1CCCC1 396085 LPQZERIRKRYGGM-UHFFFAOYSA-N 171.240 2.017 0 50 AEAA in-vitro C[C@H]1CCC(=O)N1c1ccccc1 1632753 VKSABXHARNALNR-VIFPVBQESA-N 175.231 2.202 0 50 AEAA O[C@@H]1CCC[C@@H](C(F)(F)F)C1 4760062 WGZGFRDYYXKLRB-PHDIDXHHSA-N 168.158 2.100 0 50 AEAA in-vitro CN(C)[C@@H]1CCC=CCCC1 4829989 BRRJALXGYRSYAI-SNVBAGLBSA-N 153.269 2.437 0 50 AEAA NCCc1cc(Cl)cc(Cl)c1 34625837 HEEUTZAJXBKBEJ-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro CCNCc1ccc(C)c(C)c1 36923337 JTHLCDILGMWAOG-UHFFFAOYSA-N 163.264 2.413 0 50 AEAA in-vitro C=Cc1cc(Cl)ccn1 39052117 PQFVZJFFLBXQLR-UHFFFAOYSA-N 139.585 2.378 0 50 AEAA O=Cc1coc(-c2cccc(F)c2)n1 82048585 BDKLKNJTMLIAFE-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA in-vitro Nc1ccc(F)c(F)c1OC(F)F 140369969 BKIUTBSQKSPMHL-UHFFFAOYSA-N 195.115 2.148 0 50 AEAA COC(=O)c1ccc(C(F)F)s1 144465911 XDSSBKAZAWFHPM-UHFFFAOYSA-N 192.186 2.472 0 50 AEAA COC[C@H](CN)c1ccc(Cl)cc1 160765670 VBVWPVNCCBHELE-VIFPVBQESA-N 199.681 2.029 0 50 AEAA O=[N+]([O-])/C(F)=C/c1ccccc1 306145856 SNXHTJDNPHNUGR-SOFGYWHQSA-N 167.139 2.231 0 50 AEAA Cc1cc(C(=O)O)nc2ccccc12 194641 QBDSKOATHWHNOZ-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA biogenic,in-vitro CCCCN(C=O)CCCC 1597363 NZMAJUHVSZBJHL-UHFFFAOYSA-N 157.257 2.045 0 50 AEAA CCOP(=O)(OCC)C(=O)CC 2146733 CTJOOSRXUOTUEF-UHFFFAOYSA-N 194.167 2.189 0 50 AEAA CCC[C@@](C)(O)C(C)C 2168948 CGWJMIUMPDDHQC-MRVPVSSYSA-N 130.231 2.194 0 50 AEAA O[C@H]1CCCCc2ccccc21 4085745 ZBNIQZCMPPVSKL-NSHDSACASA-N 162.232 2.446 0 50 AEAA in-vitro C[C@@H]1COC2(CCCCC2)O1 4411361 LKGNKCNAPNUZCM-MRVPVSSYSA-N 156.225 2.082 0 50 AEAA CNc1nc2c(s1)CCCC2 6857760 KKHSFIGAKBKWFB-UHFFFAOYSA-N 168.265 2.064 0 50 AEAA in-vitro Oc1cc2cc[nH]c2cc1F 21982549 XQJHCCZRXUOIGW-UHFFFAOYSA-N 151.140 2.013 0 50 AEAA Nc1ccnc2c(F)c(F)ccc12 36075573 ANZXGIJRDZNLHQ-UHFFFAOYSA-N 180.157 2.095 0 50 AEAA in-vitro O=C1CCCC2(CCC2)C1 146259177 ZTVZTVWZCXFZSJ-UHFFFAOYSA-N 138.210 2.300 0 50 AEAA CCO[C@H](C)[C@@H]1[C@@H]2CC3[C@H]4C([C@H]34)[C@@H]21 216415753 LJENKAZJCUPOOG-MGAPRPHCSA-N 178.275 2.169 0 50 AEAA CN(C)CCc1c[nH]c2ccccc12 897457 DMULVCHRPCFFGV-UHFFFAOYSA-N 188.274 2.272 0 50 AEAA endogenous,in-man Cc1cccc(O)c1C 1085207 QWBBPBRQALCEIZ-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA endogenous,in-man OCCCCc1ccccc1 1696779 LDZLXQFDGRCELX-UHFFFAOYSA-N 150.221 2.002 0 50 AEAA COc1ccc2oc(C(=O)O)cc2c1 1744337 XZELWEMGWISCTP-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA in-vitro Cc1cccc([C@H]2CCCN2)c1 3732261 UUTBSNFHBOVJLI-LLVKDONJSA-N 161.248 2.420 0 50 AEAA in-vitro CCC(CC)[C@H]1CCCN1 3732335 GLHTWPIDDBBSRT-SECBINFHSA-N 141.258 2.175 0 50 AEAA in-vitro Cc1ccc2occ(CC(=O)O)c2c1 8028739 DUMCTHVOZLFMDK-UHFFFAOYSA-N 190.198 2.368 0 50 AEAA in-vitro Nc1nccc(/C=C/c2ccccc2)n1 58593499 LNUXNUNUGIHCPA-VOTSOKGWSA-N 197.241 2.229 0 50 AEAA in-vivo BrC1=CCSCC1 65337276 OPHPCGQRHLCGSW-UHFFFAOYSA-N 179.082 2.402 0 50 AEAA in-vitro OCc1ccccc1C1CCC1 162200820 XYFAQZDFQOKXNU-UHFFFAOYSA-N 162.232 2.446 0 50 AEAA FC(F)c1cnc(Cl)nc1 212200831 IJFIDXAHOIPGGK-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA Cc1ccc(F)cc1C 1702542 WYHBENDEZDFJNU-UHFFFAOYSA-N 124.158 2.443 0 50 AEAA in-vitro O=C1CCCCC[C@H]2C[C@H]12 1711543 ILBLIHIMMWSJSC-YUMQZZPRSA-N 138.210 2.156 0 50 AEAA CC(C)[C@H]1CCN(C(C)(C)C)C[C@H]1O 2522348 NJSWWHDOFFQMOJ-GHMZBOCLSA-N 199.338 2.124 0 50 AEAA O=Cc1ccn(-c2ccccc2F)c1 2545047 YLNZOYYQKGBXTC-UHFFFAOYSA-N 189.189 2.429 0 50 AEAA in-vitro Cc1cc2cc(N)ccc2n1C 4414452 KCRFAMHLOPLVJF-UHFFFAOYSA-N 160.220 2.069 0 50 AEAA in-vitro c1cnc2nc(-c3ccncc3)[nH]c2c1 12354761 RGMLYYSJGMFNCA-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA C[C@@H](SC(=N)N)c1ccccc1 16577007 IOAUDALBUATIFR-SSDOTTSWSA-N 180.276 2.374 0 50 AEAA C1=CC[C@@H]2CC3(C[C@@H]2C1)OCCO3 39285107 VYGFOIPPMMXQBI-AOOOYVTPSA-N 180.247 2.106 0 50 AEAA CC(=O)OC1CCC=CCC1 39309927 JYKJRDZRIBJUAL-UHFFFAOYSA-N 154.209 2.048 0 50 AEAA CC[C@@]12C[C@@H]1CCCC2=O 43214798 MXUQYFCVBGRLLS-IONNQARKSA-N 138.210 2.156 0 50 AEAA Nc1cccc2ncc(Cl)cc12 98181167 ODZQKCOMKPUXMC-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC[C@@H]1Oc2cc(F)cc(F)c2C1=O 113208654 SHYXFXRFOPCMBI-ZETCQYMHSA-N 198.168 2.319 0 50 AEAA CCOc1ncc(Cl)cc1C 142270116 ONEVXJSIJNBGOX-UHFFFAOYSA-N 171.627 2.442 0 50 AEAA Fc1cc(F)c(C(F)(F)F)cn1 238598340 SCVOBZXQAHLCCL-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA C/C=C/C=C/COC(=O)C(C)C 1734242 CVYBRMSQMLJGOI-YTXTXJHMSA-N 168.236 2.318 0 50 AEAA endogenous,in-man Nc1cc(-c2ccc(F)c(F)c2)no1 12062577 CDWAXQKDENGRDB-UHFFFAOYSA-N 196.156 2.202 0 50 AEAA in-vitro Brc1nccc2cc[nH]c12 12649393 HTQAZKOPQOXNHI-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CCOC(=O)c1cnc(C)cc1Cl 31776996 IXISTOSKMXRISV-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA Clc1cnc2ccoc2c1 35270594 JVLOPJUYEYEQIA-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro COC(=O)/C=C(\C)C(C)(C)C 36447953 UNEGESGXUGUEAS-VOTSOKGWSA-N 156.225 2.152 0 50 AEAA CCN[C@H](C)[C@@H](O)c1ccc(C)cc1 69939725 AQJDADTYOSUEIK-ZYHUDNBSSA-N 193.290 2.026 0 50 AEAA CC1(C)C=C[C@@H]2[C@@H](C1=O)C2(C)C 101036274 UFVFQFLWPYJJKO-SFYZADRCSA-N 164.248 2.424 0 50 AEAA CC[C@H]1CC[C@@H](C(=O)O)CC1 142377168 UNROFSAOTBVBBT-ZKCHVHJHSA-N 156.225 2.287 0 50 AEAA in-vitro CC[C@]1(O)C[C@H](C)SC[C@H]1C 253561184 BUYMPURQWOQKKF-VGMNWLOBSA-N 174.309 2.289 0 50 AEAA CCC[C@H](C)[C@H](O)CC 1609500 BKQICAFAUMRYLZ-JGVFFNPUSA-N 130.231 2.194 0 50 AEAA Cc1ccc(NC[C@@H]2CCCN2)cc1 6658191 NCFACXDXEKYAOF-LBPRGKRZSA-N 190.290 2.159 0 50 AEAA in-vitro CCCCNC(=O)C1CCCCC1 11639162 WHJBSNFKYDXSDN-UHFFFAOYSA-N 183.295 2.483 0 50 AEAA O=Cc1ccsc1Br 12370564 MMEGVQIGIBCTHI-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA in-vitro CC(C)(C)Oc1ccc(CN)cc1 20506837 HOKKUMFXFSCQHJ-UHFFFAOYSA-N 179.263 2.323 0 50 AEAA in-vitro Fc1cncc(C(F)(F)F)c1 30714866 GWTMPNXPVMDUTM-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA COc1cccc(C(C)=O)c1F 39072360 CYWINEAOQMFOBH-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro Fc1ncccc1C1CC1 90411350 VVFSMQRQXSDRMJ-UHFFFAOYSA-N 137.157 2.098 0 50 AEAA in-vitro CCOc1cc(F)c(C)cc1O 261493551 DIUKDROODSQDRE-UHFFFAOYSA-N 170.183 2.238 0 50 AEAA CC1(C)CCCC(C)(C)N1O 2687 VUZNLSBZRVZGIK-UHFFFAOYSA-N 157.257 2.419 0 50 AEAA in-vitro COc1ccc(F)c(Cl)c1 2545241 RWKKEILFRAYSDQ-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro O=C1CCCOc2ccccc21 5353637 KNTMEDNZPJADJU-UHFFFAOYSA-N 162.188 2.042 0 50 AEAA in-vitro FC(Cl)(Cl)Cl 8214698 CYRMSUTZVYGINF-UHFFFAOYSA-N 137.368 2.284 0 50 AEAA in-man COC(=O)c1ccc(Cl)s1 32188861 SQVGSFPLDUMEDG-UHFFFAOYSA-N 176.624 2.188 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 33975391 CSLVZAGSOJLXCT-NKWVEPMBSA-N 198.168 2.153 0 50 AEAA in-vitro NNc1cc(C(F)(F)F)ccc1F 62656087 NHTBGXJERDIJGP-UHFFFAOYSA-N 194.131 2.130 0 50 AEAA in-vitro COc1ccccc1C(C)(OC)OC 95836407 WUHULEGZKZWPSC-UHFFFAOYSA-N 196.246 2.161 0 50 AEAA in-vitro O=C1Nc2ccccc2C=C[C@H]2C[C@@H]12 104289519 OUVCMCCEHVYDSF-VHSXEESVSA-N 185.226 2.288 0 50 AEAA CCc1ccccc1C(=O)[C@@H](C)NC 230605726 FHQMNXWCKXZQEW-SECBINFHSA-N 191.274 2.040 0 50 AEAA in-vitro c1ccc(OCCN2CCCC2)cc1 297878 QVBDAOOBWSNSQC-UHFFFAOYSA-N 191.274 2.161 0 50 AEAA Cc1ccc2c(c1)C(C)(C)OC2=O 385834 CULLRVKKLKNLAE-UHFFFAOYSA-N 176.215 2.401 0 50 AEAA C=Cc1cccc(C(=O)O)c1 403410 VWXZFDWVWMQRQR-UHFFFAOYSA-N 148.161 2.028 0 50 AEAA CCCCOC(=O)[C@]12CCCC[C@H]1O2 1598520 QRTSHBQBKCWJGF-KOLCDFICSA-N 198.262 2.041 0 50 AEAA Nc1ccc2ccsc2c1 1666822 CHKYKCBEIFLRRR-UHFFFAOYSA-N 149.218 2.484 0 50 AEAA in-vitro C1CCC([C@H]2CCNC2)CC1 6073439 PJQCUMVGSKEOMN-JTQLQIEISA-N 153.269 2.176 0 50 AEAA in-vitro CC(C)(C)c1ccnc(C(=O)O)c1 14982342 HDKBJZCKLMQKKD-UHFFFAOYSA-N 179.219 2.077 0 50 AEAA in-vitro C[C@@H]1NCCc2c1[nH]c1ccccc21 19735186 LPIJOZBIVDCQTE-QMMMGPOBSA-N 186.258 2.375 0 50 AEAA in-vitro C[C@H]1CC[C@@H](c2ccccc2)N1 83962877 FTUSZADPSPPGFA-ONGXEEELSA-N 161.248 2.500 0 50 AEAA in-vitro CC(=O)c1c(C)ccc(F)c1F 263624199 OHGPNHHMSBQGDB-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA [BH3-]N(C1CCCCC1)C1CCCCC1 526058670 ANWYUUITVICFED-UHFFFAOYSA-N 194.151 2.234 0 50 AEAA C[C@@H]1C[C@H](O)[C@@H]2CCCC[C@@H]2S1 295036 CWIVGUWZIZKJQN-KATARQTJSA-N 186.320 2.432 0 50 AEAA Nc1cc(F)ccc1Cl 2575153 VWUFOZAFKYOZJB-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA in-vitro S=C1NCc2ccsc2S1 3163206 PVVMENHULHISRO-UHFFFAOYSA-N 187.314 2.228 0 50 AEAA Oc1cc(Cl)nc(Cl)c1 15767192 OSNKDCCXTYRUGA-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro CC[C@H]1CCCCN1CC 15781592 LQCZNKVBDCESJY-VIFPVBQESA-N 141.258 2.271 0 50 AEAA Cc1ccc2nc(Cl)nc(O)c2c1 26899555 DBWWLIVMTPOJSB-UHFFFAOYSA-N 194.621 2.297 0 50 AEAA Cc1cc(C)c2c(c1)[C@H](O)CCO2 33494985 JCOKVBOJMBLIJT-SNVBAGLBSA-N 178.231 2.119 0 50 AEAA CC1=NCCC[C@]1(O)c1ccccc1 96027314 FAVCMOSPUBBNBS-GFCCVEGCSA-N 189.258 2.129 0 50 AEAA CCc1nc(N)ncc1-c1ccccc1 116393803 OZMWQNXKYWHOAK-UHFFFAOYSA-N 199.257 2.288 0 50 AEAA CC(C)(C)OC(=O)/C=C/C1CC1 136152318 CHARVJRVUVPIPW-VOTSOKGWSA-N 168.236 2.294 0 50 AEAA CC(C)Oc1cc(O)c(F)cc1F 261494026 ODEBNJWCDCYEDI-UHFFFAOYSA-N 188.173 2.458 0 50 AEAA CC(C)Oc1cccc(C(=O)O)c1F 306559022 ADISUGFAMDFUHD-UHFFFAOYSA-N 198.193 2.311 0 50 AEAA C[C@H]1Cc2nc(Cl)ncc2[C@H](C)O1 307616043 PHJLQMIFQFNHPN-WDSKDSINSA-N 198.653 2.152 0 50 AEAA CN(C)c1ccc(C=O)c(Cl)c1 165747 XSQFAWMDRFSIMY-UHFFFAOYSA-N 183.638 2.219 0 50 AEAA in-vitro CC(=O)N(C)c1cccc(Cl)c1 394893 WUOSYUHCXLQPQJ-UHFFFAOYSA-N 183.638 2.323 0 50 AEAA Clc1cc(Cl)c(Cl)nn1 1020140 LJDQXQOPXOLCHL-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA in-vitro CC(C)NC(=O)C1CCCCC1 1480320 ABESZBBWDFJISN-UHFFFAOYSA-N 169.268 2.091 0 50 AEAA OCc1cccc(F)c1C(F)(F)F 2382260 WDLGIHLFVHJXAK-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA C[C@@H](N)Cc1ccccc1Cl 6036872 IQHHOHJDIZRBGM-SSDOTTSWSA-N 169.655 2.230 0 50 AEAA in-vitro C[C@@H]1C[C@H](N)c2ccccc21 19972468 AAYKJFZVFFINFK-XCBNKYQSSA-N 147.221 2.194 0 50 AEAA in-vitro S=c1ncc2c([nH]1)CCCC2 20428876 HBYCCAOSEJEKBC-UHFFFAOYSA-N 166.249 2.018 0 50 AEAA Cc1ccc(CO)c2cccnc12 58836658 ZDZBCAXDZRABLB-UHFFFAOYSA-N 173.215 2.036 0 50 AEAA COC(OC)c1ccccc1F 60000570 GHRDHBIBFZLUJM-UHFFFAOYSA-N 170.183 2.117 0 50 AEAA c1ccc2c3c([nH]c2c1)CNCCC3 71774108 CEABXTJMPUKQCP-UHFFFAOYSA-N 186.258 2.204 0 50 AEAA Oc1cc(F)c(F)c(Cl)c1 114595330 BEZZBNYGPCGUKO-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro COc1cccc([C@@H]2C[C@@H]2C(=N)O)c1 334326861 LQQHMBSJZKVYFA-UWVGGRQHSA-N 191.230 2.334 0 50 AEAA C[S@](=N)(=O)c1ccc(F)cc1F 521399655 BZVOUVJPLQUCPY-LBPRGKRZSA-N 191.202 2.000 0 50 AEAA Cc1cc(O)cc(C)c1C 1692501 FDQQNNZKEJIHMS-UHFFFAOYSA-N 136.194 2.317 0 50 AEAA in-vitro CCc1cccc(C(C)=O)c1 2015440 ZRYRILAFFDKOPB-UHFFFAOYSA-N 148.205 2.452 0 50 AEAA in-vitro Nc1cc(N)c(Cl)cc1Cl 3163065 SSXPQLXWKPOYLJ-UHFFFAOYSA-N 177.034 2.158 0 50 AEAA in-vitro N[C@@H]1CCCc2ccccc21 3861296 JRZGPXSSNPTNMA-SNVBAGLBSA-N 147.221 2.023 0 50 AEAA in-vitro CCOc1ccc(CNC2CC2)cc1 8324062 GCBCRSKQQBITOT-UHFFFAOYSA-N 191.274 2.337 0 50 AEAA in-vitro CCCOc1ccc(N)c(C)c1 14630769 NATPSDRPRXUTKZ-UHFFFAOYSA-N 165.236 2.366 0 50 AEAA in-vitro C[C@@H](N)c1cccc(Cl)c1F 39951975 SCEUCESYXQXKOY-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro COC(=O)C[C@@H](C)c1cccc(O)c1 98213347 YAGQTKVZMWEMLI-MRVPVSSYSA-N 194.230 2.059 0 50 AEAA in-vitro CC1(C)[C@H]2CCCC(=O)[C@H]1C2 101051218 XSLFKETYCGKTSH-JGVFFNPUSA-N 152.237 2.402 0 50 AEAA CCCOc1cc(O)c(F)cc1F 261494508 ZLZJTMWETCFQBY-UHFFFAOYSA-N 188.173 2.459 0 50 AEAA O=C(NC1(CF)CCC1)C1=CCCC1 335552958 HIJXCVJEPBPMRV-UHFFFAOYSA-N 197.253 2.105 0 50 AEAA CC(=O)O[C@H](C)c1ccccc1 409285 QUMXDOLUJCHOAY-MRVPVSSYSA-N 164.204 2.311 0 50 AEAA endogenous,in-man C[C@H]1C[C@H](c2ccncc2)CCO1 8701045 WOVRQZREHGPUFQ-GXSJLCMTSA-N 177.247 2.364 0 50 AEAA O=Cc1cc(-c2ccc(F)cc2)no1 20443949 AHJLKEQSLHUIPB-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA in-vitro COc1cc(OC)c2cc[nH]c2c1 350291 NRQBTNARWALYSB-UHFFFAOYSA-N 177.203 2.185 0 50 AEAA Cc1nnc(NCc2ccco2)s1 819625 YIPBKXCHTULEMJ-UHFFFAOYSA-N 195.247 2.052 0 50 AEAA CNC(=O)Oc1cc(C)c(C)c(C)c1 2019888 AUQAUAIUNJIIEP-UHFFFAOYSA-N 193.246 2.330 0 50 AEAA in-vitro Fc1cccc(CC2CCNCC2)c1 2555432 ZXAPMANOWGBURM-UHFFFAOYSA-N 193.265 2.368 0 50 AEAA in-vitro O[C@H]1CCC/C=C/CC/C=C\C[C@H]1O 4578964 JLFYUWDLQLQRLO-JKJGAVRRSA-N 196.290 2.175 0 50 AEAA CC1(C)C=C(Br)C[C@H]1O 34061140 HPXNZCMIZMTFKT-ZCFIWIBFSA-N 191.068 2.056 0 50 AEAA Cc1ccc(C)c(Br)n1 34204069 BKLNQHXCFLTIJA-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro O=C(O)c1cc(F)cc2[nH]ccc12 43220648 XQNLWEWNOWKYMJ-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro CC(=O)Nc1c(C)ccnc1Cl 83852047 WTWZWZSQZSBUAD-UHFFFAOYSA-N 184.626 2.002 0 50 AEAA Oc1ccc(C(F)(F)F)nc1Cl 114052085 GNWCKTRJDNPOFC-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA in-vitro CCCCOc1ccc(O)c(C=O)c1 143057530 UGOPHUXHAJHSOP-UHFFFAOYSA-N 194.230 2.384 0 50 AEAA O=Cc1c(C(F)(F)F)ccnc1F 238599195 HIUCKYJROIFLCL-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA COc1ccc(Cl)c(OC)c1F 261493458 BLFNQWKVLGVWKB-UHFFFAOYSA-N 190.601 2.496 0 50 AEAA O=C(O)Cc1c(F)cccc1Cl 404793 GUAIAAXDEJZRBP-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro C1CC[C@@H]2S[C@H]2C1 1689753 PQWJNIJNYRPOAA-WDSKDSINSA-N 114.213 2.044 0 50 AEAA in-vitro Cc1ccc(SCCCN)cc1 1714517 COIJEJZGZXPSIZ-UHFFFAOYSA-N 181.304 2.436 0 50 AEAA in-vitro Nc1nc2c(F)ccc(F)c2s1 11920256 YKQBNWQKXODGRP-UHFFFAOYSA-N 186.186 2.157 0 50 AEAA O=C(O)[C@@H]1CCCC[C@@H]1C(F)(F)F 12506729 RAGWFGSHOZGADV-RITPCOANSA-N 196.168 2.440 0 50 AEAA in-vitro CNc1ccc(C(F)(F)F)cn1 20247107 ALRNMRIFTCZDDH-UHFFFAOYSA-N 176.141 2.142 0 50 AEAA in-vitro CCOC(=O)c1ccc(C)c(F)c1 21300463 XXAHBQYWMMITFM-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA CC(C)(C)OC(=O)c1ccccn1 38282420 KNLKRAUJQBLECR-UHFFFAOYSA-N 179.219 2.037 0 50 AEAA in-vitro Fc1ccc(C(F)F)c(F)n1 59164056 IKYICBXGNVGTRX-UHFFFAOYSA-N 165.089 2.297 0 50 AEAA in-vitro N[C@H]1CCC2(CCCCC2)C1 141630501 UXVFDIXOVKPEDC-VIFPVBQESA-N 153.269 2.448 0 50 AEAA Cc1cc(Br)ccc1O 54688 IWJGMJHAIUBWKT-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA in-vitro CC(=O)Nc1ccc2occc2c1 285176 ADWILCIPIDLIMV-UHFFFAOYSA-N 175.187 2.391 0 50 AEAA c1ccc2ncccc2c1 896153 SMWDFEZZVXVKRB-UHFFFAOYSA-N 129.162 2.235 0 50 AEAA endogenous,in-man Cc1ccc(C)c(O[C@@H](C)C(=O)O)c1 1926685 MJJBTCMCULRVQR-VIFPVBQESA-N 194.230 2.155 0 50 AEAA in-vitro Nc1ccc2sc(C(=O)O)cc2c1 3884519 BGGKOIDGMQOPPH-UHFFFAOYSA-N 193.227 2.182 0 50 AEAA in-vitro CCc1cccc2c(=O)cc[nH]c12 6294663 YBQQVKSIRLQGQW-UHFFFAOYSA-N 173.215 2.091 0 50 AEAA in-vitro CCNc1ccccc1 12358766 OJGMBLNIHDZDGS-UHFFFAOYSA-N 121.183 2.118 0 50 AEAA in-vitro Oc1ccn(-c2ccc(Cl)cc2)n1 14985503 DRENHOMDLNJDOG-UHFFFAOYSA-N 194.621 2.231 0 50 AEAA O=C(O)/C(Cl)=C/c1ccccc1 33846516 IWZNLKUVIIFUOG-VURMDHGXSA-N 182.606 2.351 0 50 AEAA in-vitro COc1ccc2c(c1)CCCC(=O)C2 39215407 FJSOFAIBDQSRJG-UHFFFAOYSA-N 190.242 2.143 0 50 AEAA in-vitro Fc1ccc2nc(Cl)cnc2c1 39268603 QQEWXGTYYUSXII-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro O=C1CC[C@H](c2ccc(Cl)cc2)N1 57937581 BSYBLMDNOUEPRW-SECBINFHSA-N 195.649 2.291 0 50 AEAA C1=C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 71772039 HECLRDQVFMWTQS-UTINFBMNSA-N 132.206 2.385 0 50 AEAA CC(=O)SCCCC1CC1 616582272 KSAZMUMTBNNXRN-UHFFFAOYSA-N 158.266 2.456 0 50 AEAA CC1=CS[C@@H]2C=CC=CN12 12341552 QPXXXAFGBSWNKF-MRVPVSSYSA-N 151.234 2.306 0 50 AEAA O=C(O)c1cc(-c2ccco2)ccn1 16124566 RTTFEZNAJOTLAO-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA O=Cc1cc2cc(F)ccc2[nH]1 16941632 SVDHOCZCQXVPOU-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA in-vitro CSc1ccccc1CC(=O)O 33487038 PSRVZRJMWNFSIZ-UHFFFAOYSA-N 182.244 2.036 0 50 AEAA in-vitro C=Cc1ccc(-c2nc(C)n[nH]2)cc1 65533547 BQEAFSNDLJZBGQ-UHFFFAOYSA-N 185.230 2.423 0 50 AEAA CCOc1cc([C@H]2C[C@@H]2N)ccc1F 575447777 UNMOZWVGBVZHOR-SCZZXKLOSA-N 195.237 2.039 0 50 AEAA C[C@H]1Oc2ccc(C=O)cc2[C@H]1C 950757436 CYRJABLGGCXXSD-JGVFFNPUSA-N 176.215 2.384 0 50 AEAA C[C@@H](c1ccccc1)[C@@H](C)N 1670064 BKRHEVJTTWAYFJ-RKDXNWHRSA-N 149.237 2.137 0 50 AEAA in-vitro COC(=O)c1cc2ccc(F)cc2[nH]1 2534088 JIIBSKHERZAHCH-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro C1=CCN(Cc2ccccc2)C1 2539471 LRFHKHHUKGZIGE-UHFFFAOYSA-N 159.232 2.058 0 50 AEAA in-vitro C[C@H](N)c1ccc(Cl)s1 3705313 POVBCAPIAGIBEW-BYPYZUCNSA-N 161.657 2.421 0 50 AEAA in-vitro CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2 4098408 USMNOWBWPHYOEA-MRTMQBJTSA-N 152.237 2.258 0 50 AEAA endogenous,in-man CC/C=C(/CCC)C(=O)O 5819301 ZKNJEOBYOLUGKJ-ALCCZGGFSA-N 142.198 2.208 0 50 AEAA in-vitro CCNCc1ccccc1OCC 8227314 QKWSPHNCLTZVOR-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA in-vitro Oc1cc(Cl)cc(Cl)n1 80135181 JPCAMLFCVLYRMG-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro Oc1cc(Cl)c(F)cc1F 96328754 FJNAUWSPXWEXIW-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA C=C[Si](C)(C)N[Si](C)(C)C=C 169746920 WYUIWUCVZCRTRH-UHFFFAOYSA-N 185.419 2.437 0 50 AEAA in-vitro CCCCOc1ncc(C)cc1O 261494176 RMGCICNPELOUKD-UHFFFAOYSA-N 181.235 2.275 0 50 AEAA C/C=C\S(=O)(=O)Cc1ccccc1 382599233 MVBQPIQLZUPXLX-WAPJZHGLSA-N 196.271 2.135 0 50 AEAA O=C(O)c1cccc(F)c1Cl 1732023 WJYAYXKXZNITAZ-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA CCC[C@@H](O)Cc1ccccc1 1850936 FCURFTSXOIATDW-LLVKDONJSA-N 164.248 2.390 0 50 AEAA endogenous,in-man CNCc1c(F)cccc1Cl 2170325 VXYBEMSPMZHOEJ-UHFFFAOYSA-N 173.618 2.199 0 50 AEAA in-vitro O=C(O)c1ccc2ccoc2c1 5428878 RVDHGRQELZPGCO-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA in-vitro Cc1ccc(C=O)cc1Cl 12956511 OJFQNFVCICBYQC-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro C/C(=C\C(=O)O)C(C)(C)C 20259868 NFLSFCFOAOZXFO-AATRIKPKSA-N 142.198 2.063 0 50 AEAA in-vitro O=C(O)c1c[nH]c2cccc(F)c12 20269200 RDCCTSJRSSJAFO-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro CC(C)(C)n1ccnc1Cl 30677715 HGALHYIWAIAMJQ-UHFFFAOYSA-N 158.632 2.292 0 50 AEAA in-vitro CC1(C)CC(=O)[C@@]2(C)C=C[C@H]12 45070306 PSLOWJFLIWZVKE-XCBNKYQSSA-N 150.221 2.178 0 50 AEAA CC[C@@H](NC)C(=O)c1ccc(C)cc1 71505864 ZOGGCQVVLHCLHY-LLVKDONJSA-N 191.274 2.176 0 50 AEAA in-vitro COC(=O)c1ccc2[nH]cc(C)c2c1 85224701 DJVVYXJJXMUAPJ-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro CCN[C@H](C)C(=O)c1cccc(F)c1 95215381 DTCAGAIFZCHZFO-MRVPVSSYSA-N 195.237 2.006 0 50 AEAA in-vitro CN[C@H](C)C(=O)c1ccccc1Cl 126173720 UHVGPEBZWPKWNT-SSDOTTSWSA-N 197.665 2.131 0 50 AEAA C[C@]1(c2ccccc2)CC[C@@H]1N 238468194 MRWGCJNNCDRUSW-WDEREUQCSA-N 161.248 2.065 0 50 AEAA COc1ncnc2c1[nH]c1ccccc12 184894 XQIMMDYOTFSXRP-UHFFFAOYSA-N 199.213 2.120 0 50 AEAA biogenic CC[C@@H](C)NC(=O)Cc1ccccc1 405219 IMBKCYFEQQRLSE-SNVBAGLBSA-N 191.274 2.144 0 50 AEAA CC(C)[C@H](O)c1ccccc1 1614582 GMDYDZMQHRTHJA-JTQLQIEISA-N 150.221 2.376 0 50 AEAA in-vitro Cc1cc(C)cc(N(C)C)c1 2567991 NBFRQCOZERNGEX-UHFFFAOYSA-N 149.237 2.369 0 50 AEAA CCCNCc1ccccc1C 7262410 FTQVVVUFLSQTNK-UHFFFAOYSA-N 163.264 2.495 0 50 AEAA in-vitro C[C@H]1C[C@@H](c2ccncc2)CCO1 8701047 WOVRQZREHGPUFQ-ONGXEEELSA-N 177.247 2.364 0 50 AEAA NCC1=C(Cl)CCCC1 45069125 PVJQEIBVYXNZHA-UHFFFAOYSA-N 145.633 2.012 0 50 AEAA Fc1cncc(F)c1C(F)(F)F 95627778 IOKAPTOVFHLDBN-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA N#Cc1ccc2ncc(Cl)nc2c1 100718531 MXTOMHUZLATQTR-UHFFFAOYSA-N 189.605 2.155 0 50 AEAA COC(=O)c1ccc2c(c1)[C@@H](C)CN2 1772715760 JQBSNNUSBKKJSS-ZETCQYMHSA-N 191.230 2.002 0 50 AEAA C=CC(=O)N[C@@H]1CCC2(CCCC2)C1 1875368076 OKFAIUVVWPFWPM-SNVBAGLBSA-N 193.290 2.402 0 50 AEAA COc1cc(C=O)ccc1OC(C)C 96536 BSVXIKDDVDCMIO-UHFFFAOYSA-N 194.230 2.295 0 50 AEAA biogenic,in-vitro CC(C)(C)[C@@H](O)[C@@H](O)c1ccccc1 399237 YVVOSOBPFGKLIE-QWRGUYRKSA-N 194.274 2.127 0 50 AEAA C[C@@H]1CC(=O)c2cc(F)ccc2O1 4255962 RPAIBTVEPAACRP-ZCFIWIBFSA-N 180.178 2.179 0 50 AEAA in-vitro Nc1cccc(-c2cccnc2)c1 4271684 YTJQJGKMRLQBJP-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro Cc1ccc(C(=O)NC2CC2)c(C)c1 12928571 REKRWROGJDBMSF-UHFFFAOYSA-N 189.258 2.196 0 50 AEAA Clc1cnn([C@@H]2CCCCO2)c1 78173697 YNOPYGUHZLUIMX-QMMMGPOBSA-N 186.642 2.236 0 50 AEAA CC1(c2cccc(C(=O)O)c2)CC1 139729431 FLWNINVYCYHRKV-UHFFFAOYSA-N 176.215 2.436 0 50 AEAA Cc1conc1-c1cccc(N)c1 675068455 YHYOIGSBFVNJBA-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA CCOc1ccccc1/C=C/C(=O)O 156584 UXTDCJJEJZCEBF-BQYQJAHWSA-N 192.214 2.183 0 50 AEAA in-vitro CC(C)(C)n1cnc2cc(N)ccc21 348221 PADDCGAGTTURJK-UHFFFAOYSA-N 189.262 2.374 0 50 AEAA C[C@@H]1C[C@@H]1c1ccc(C=O)o1 4218678 VBFPNYFEWORKHF-SVRRBLITSA-N 150.177 2.216 0 50 AEAA in-vitro CCC[C@@H](C(=O)O)C(C)C 5840896 ODPKTGAWWHZBOY-SSDOTTSWSA-N 144.214 2.143 0 50 AEAA in-vitro CN1CCC(c2ccc(O)cc2)CC1 12416736 QPKINSYKYPQLOI-UHFFFAOYSA-N 191.274 2.201 0 50 AEAA C[C@H]1CCC[C@@H](C)N1C[C@@H]1CCCN1 20073879 IKSMAKBWWFHGQO-TUAOUCFPSA-N 196.338 2.001 0 50 AEAA in-vitro CC(C)c1cc(Cl)ncn1 26420712 NENMSRIKRXUOPS-UHFFFAOYSA-N 156.616 2.253 0 50 AEAA in-vitro CC(C)(C)[C@H]1CCCNCC1 35359197 LAHPNGGYIWAYMX-VIFPVBQESA-N 155.285 2.422 0 50 AEAA in-vitro Cc1cc(C)c2c(c1)C(=O)CCO2 36928564 NBHOWUREPUUWOL-UHFFFAOYSA-N 176.215 2.269 0 50 AEAA in-vitro CC[C@](C)(O)c1cc(N)ccc1F 143207940 RRTWSMIGBZCAPT-JTQLQIEISA-N 183.226 2.025 0 50 AEAA CCc1ccc(C)c(C(=O)O)c1 148512825 CBRZVDQTBWTIKK-UHFFFAOYSA-N 164.204 2.256 0 50 AEAA C[C@@]1(c2ccccc2)CC[C@H]1N 238501951 MRWGCJNNCDRUSW-MNOVXSKESA-N 161.248 2.065 0 50 AEAA C[C@@H]1C(=O)[C@H](C)CC[C@H]1C 256080692 BUKYTXOAQJIBTL-PRJMDXOYSA-N 140.226 2.258 0 50 AEAA CC(C)(C)C[C@H](N)C1(O)CCCC1 958528592 WCVQKDBRIHHVOC-VIFPVBQESA-N 185.311 2.055 0 50 AEAA O=C(O)c1ncoc1-c1ccccc1 158676 RUKDIKJSGDVSIF-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro Cc1cccc(NC(=O)C(C)(C)C)n1 407572 MAZMJMLUKYPLEI-UHFFFAOYSA-N 192.262 2.375 0 50 AEAA in-vitro Cc1n[nH]c(N)c1-c1ccc(F)cc1 1043100 LRMAIRSHUYHWRN-UHFFFAOYSA-N 191.209 2.106 0 50 AEAA in-vitro c1ccc2c(c1)CCN[C@H]2C1CC1 2391834 KFPVVOFDTSXFCU-LBPRGKRZSA-N 173.259 2.283 0 50 AEAA CN[C@H](C)c1ccc(F)cc1 6950496 YORRIBKELCOOIJ-SSDOTTSWSA-N 153.200 2.106 0 50 AEAA in-vitro CC[C@H](N)c1cc(F)ccc1F 19969434 IUWLMRUTNCGJPI-VIFPVBQESA-N 171.190 2.375 0 50 AEAA in-vitro CCOc1nncc2ccccc12 33610372 NLWWKQYRAIGRKY-UHFFFAOYSA-N 174.203 2.029 0 50 AEAA CC(=O)O[C@H]1C=CCCCCC1 34596526 KJNDNKIKZCRFQW-JTQLQIEISA-N 168.236 2.438 0 50 AEAA CSCc1ccc(C=O)cc1 141742042 SNLKCTMXEHHZFN-UHFFFAOYSA-N 166.245 2.362 0 50 AEAA C=CC(=O)N1CC=C(C(C)(C)C)CC1 168455140 BNXSPRPSBLRGLU-UHFFFAOYSA-N 193.290 2.377 0 50 AEAA Cc1c(Cl)ccc(C(=O)O)c1O 197226877 CGJHIFIENPTILN-UHFFFAOYSA-N 186.594 2.052 0 50 AEAA CC(C)(C)O[C@H]1C[C@@H](CN)C1(C)C 1535542671 GIOVKRGQJUDEFL-IUCAKERBSA-N 185.311 2.175 0 50 AEAA Cc1coc2ccccc2c1=O 1707 ABJKIHHNDMEBNA-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA biogenic,in-man N[C@@H]1CCSc2ccccc21 243007 XMWQQTMIZMZZHJ-MRVPVSSYSA-N 165.261 2.182 0 50 AEAA in-vitro CCCC[C@@]1(O)CCOC(C)(C)C1 4028117 SHIPTBBPEMDPKD-LLVKDONJSA-N 186.295 2.497 0 50 AEAA biogenic CN[C@@H]1CCC[C@@H](C)[C@H]1C 36178436 ZNYHMFMQFFSNIH-IWSPIJDZSA-N 141.258 2.031 0 50 AEAA O=Cc1cc(-c2cccnc2)ccc1O 39619835 KVOMYFGYEIPWGE-UHFFFAOYSA-N 199.209 2.267 0 50 AEAA Cc1occ(C(F)(F)F)c1CN 212790065 UFRQOGOBWAQVIU-UHFFFAOYSA-N 179.141 2.066 0 50 AEAA COc1ccc2oc(=O)cc(C)c2c1 58048 KNGPIBWCWOQBEK-UHFFFAOYSA-N 190.198 2.110 0 50 AEAA biogenic,in-vitro O=C(O)/C=C/c1ccc(Cl)cc1 80865 GXLIFJYFGMHYDY-ZZXKWVIFSA-N 182.606 2.438 0 50 AEAA biogenic,in-vitro Cc1cc2cccc(N)c2o1 4343586 VMXJEZLMUVFOQU-UHFFFAOYSA-N 147.177 2.323 0 50 AEAA in-vitro Brc1ccc2cc[nH]c2n1 14984899 LKXJGVGBEDEAAW-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro O=C(c1ccccn1)[C@H]1CCSC1 215687558 QPGZKKOAOOEUSE-QMMMGPOBSA-N 193.271 2.017 0 50 AEAA Fc1cncc(-c2cncc(F)c2)c1 217048442 HYELTGIFBABGRJ-UHFFFAOYSA-N 192.168 2.422 0 50 AEAA COc1cc(F)nc(C(F)(F)F)c1 238359200 FZAITCONAVCELF-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA C[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]([C@@H]1C)[C@H]1[C@H]([C@H]43)[C@H]21 253591120 ODDRYXVTFQWSIN-CGHWFEIYSA-N 160.260 2.256 0 50 AEAA CCOC(=O)c1ccc(C)cc1 164611 NWPWRAWAUYIELB-UHFFFAOYSA-N 164.204 2.172 0 50 AEAA in-vitro O=Cc1ccccc1OC(F)F 167170 QPBNHDFPMRENBC-UHFFFAOYSA-N 172.130 2.101 0 50 AEAA in-vitro Cc1ccc(-c2nnc(S)o2)cc1 529274 RCICTPARDQGART-UHFFFAOYSA-N 192.243 2.334 0 50 AEAA in-vitro CCCCNC(=O)NC1CCCCC1 2171157 PLFCUQQRXRYJPJ-UHFFFAOYSA-N 198.310 2.418 0 50 AEAA COC(=O)c1cc(C(C)C)sc1N 2387649 GNDXRTHPMSTCQP-UHFFFAOYSA-N 199.275 2.240 0 50 AEAA CCCNC1Cc2ccccc2C1 15424433 OYJSAKGCKMRLQO-UHFFFAOYSA-N 175.275 2.153 0 50 AEAA in-vitro CCNCCOc1ccc(C)c(C)c1 19094288 XIEDYTOSOIZJOR-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro c1csc([C@H]2NCCS2)c1 19797580 ULMSGFRYPNGQEL-ZETCQYMHSA-N 171.290 2.083 0 50 AEAA Cc1cccc(-n2cccn2)c1 35728285 QGIIQXAIUSWPDR-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA in-vitro CCCCNCCOc1ccccc1 37854919 ZLSMMWYMLSWCKW-UHFFFAOYSA-N 193.290 2.455 0 50 AEAA Cc1ccc(F)c(F)c1C=O 114412668 PRHQFSYRNHHSDI-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA N[C@H](c1ccsc1)C1(O)CCCC1 238631605 GYKXZQIWKRFNSZ-SECBINFHSA-N 197.303 2.053 0 50 AEAA N[C@@H]1C[C@@H]2CCCCCC[C@@H]21 250863125 QTEUWKHPRMMDHB-LPEHRKFASA-N 153.269 2.304 0 50 AEAA FC1(F)CCC2(CCNCC2)C1 259655043 HLCNBSYWXRTARZ-UHFFFAOYSA-N 175.222 2.175 0 50 AEAA O=C(O)/C=C/c1ccc2ccccc2n1 106339 QHJIDQGIAPCVMU-BQYQJAHWSA-N 199.209 2.333 0 50 AEAA biogenic,in-vitro Cc1ccc2ocnc2c1 163954 UBIAVBGIRDRQLD-UHFFFAOYSA-N 133.150 2.136 0 50 AEAA in-vitro COC(OC)[C@@H](C)c1ccccc1 389503 UFOUDYPOSJJEDJ-VIFPVBQESA-N 180.247 2.409 0 50 AEAA endogenous,in-man Cc1ccc([C@@H]2CCCN2)o1 4234800 LGGXPKQFJZIICN-QMMMGPOBSA-N 151.209 2.013 0 50 AEAA endogenous,in-man CC[C@@H](N)c1ccc(OC)c(OC)c1 9245939 GOYNRRVQKKZYOW-SECBINFHSA-N 195.262 2.114 0 50 AEAA O=Cc1cccc(CN2CCCC2)c1 12370525 XHHOLQHPKIDQEM-UHFFFAOYSA-N 189.258 2.095 0 50 AEAA in-vitro Fc1ccc2ncccc2c1 12481087 RMDCSDVIVXJELQ-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro Cc1cc(N)c2cccc(C)c2n1 32099239 KKAHYNSPPVCKKU-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro CN1CCCCc2ccccc21 39437018 KEJQKTQXDVDOQS-UHFFFAOYSA-N 161.248 2.459 0 50 AEAA O=Cc1nc2[nH]ccc2c(Cl)c1F 66054225 QISMYSWHALACQU-UHFFFAOYSA-N 198.584 2.168 0 50 AEAA CNc1cc(Cl)cc(Cl)n1 96032006 VEWVNPPNXYLUPE-UHFFFAOYSA-N 177.034 2.430 0 50 AEAA Cc1cccc(-c2nc(C)no2)c1 112940517 XAYNFRRQKNFQNX-UHFFFAOYSA-N 174.203 2.353 0 50 AEAA O=C(O)[C@@H]1CCCc2ccccc2C1 200465237 BEXYWONCDUOLRZ-LLVKDONJSA-N 190.242 2.266 0 50 AEAA COc1ccc(C2CC2)c(N)c1 220207829 KBHUVSQJVWZJOI-UHFFFAOYSA-N 163.220 2.155 0 50 AEAA Oc1ccc2c(O)ccc(F)c2c1 238667961 GRCHZWZWTRCBFL-UHFFFAOYSA-N 178.162 2.390 0 50 AEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC1 614230781 URJQFSJYFJYYBU-GARJFASQSA-N 193.290 2.045 0 50 AEAA CC(C)n1c(CO)nc2ccccc21 210223 IJXQWUGHKOHMKR-UHFFFAOYSA-N 190.246 2.110 0 50 AEAA in-vitro Nc1ccc2ccccc2c1 968125 JBIJLHTVPXGSAM-UHFFFAOYSA-N 143.189 2.422 0 50 AEAA biogenic,in-man CCOC(=O)C1CCC(F)(F)CC1 2510719 HZZDWLBBNSDYQM-UHFFFAOYSA-N 192.205 2.375 0 50 AEAA in-vitro N[C@@H]1CCc2ccc(Cl)cc2C1 8699653 YGTHAPVEIKCPDM-SNVBAGLBSA-N 181.666 2.156 0 50 AEAA in-vitro CC(C)(N)CNc1cccc(Cl)c1 12381813 IKWXSOGQJGFBFT-UHFFFAOYSA-N 198.697 2.489 0 50 AEAA in-vitro CSc1ccc(C)cn1 13283724 HZBGBWMWWMSKPT-UHFFFAOYSA-N 139.223 2.112 0 50 AEAA CCCCNc1cncc(Cl)n1 15021344 OKVJMONLCSTWSJ-UHFFFAOYSA-N 185.658 2.342 0 50 AEAA O=C1CCCCCC1(F)F 169795865 IVYFAJDXXQIDPO-UHFFFAOYSA-N 148.152 2.155 0 50 AEAA COC(=O)c1c(C)ccc(C)c1C 196163868 FXODXUSRCBKOQG-UHFFFAOYSA-N 178.231 2.398 0 50 AEAA O[C@H]1C[C@H]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@@]13C2 257357751 PROFNVHSYXPIAO-HRSIUBJKSA-N 178.275 2.194 0 50 AEAA FC(F)(F)c1ncc2ccccn12 259259341 ASFDVUJPHMULKV-UHFFFAOYSA-N 186.136 2.353 0 50 AEAA Cc1oc(CC(C)C)cc1C(=O)O 376452 OVBDZKIFGWMIEV-UHFFFAOYSA-N 182.219 2.485 0 50 AEAA CCC(=O)Nc1ccc(N)cc1Cl 569977 GQPGEZWAHOTHOW-UHFFFAOYSA-N 198.653 2.271 0 50 AEAA in-vitro Oc1cc(-c2ccccc2)no1 2774749 LTZXORXEHPKYKI-UHFFFAOYSA-N 161.160 2.047 0 50 AEAA O=C1CCCCCCC1 3860309 IIRFCWANHMSDCG-UHFFFAOYSA-N 126.199 2.300 0 50 AEAA in-vitro Nc1cc(F)c(F)cc1Cl 38530032 ZNDPHOPPLHZBMV-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro CC[C@H]1NC(=O)C[C@H]1c1ccccc1 71773675 PTQYTGQIHBITHR-WDEREUQCSA-N 189.258 2.069 0 50 AEAA Oc1ccc(Cl)cc1-c1ccn[nH]1 91684260 DMGLUMYOLOAXJY-UHFFFAOYSA-N 194.621 2.436 0 50 AEAA in-vitro C[C@@H]1[C@H](O)C[C@H]2C[C@H]1C2(C)C 238462645 REPVLJRCJUVQFA-JQCXWYLXSA-N 154.253 2.049 0 50 AEAA N[C@@H]1c2ccccc2CC12CCC2 1857783220 ZHEKOUYRNBLIRJ-LLVKDONJSA-N 173.259 2.413 0 50 AEAA CP(C)c1ccccc1 1606009 HASCQPSFPAKVEK-UHFFFAOYSA-N 138.150 2.053 0 50 AEAA in-vitro CN[C@@H](C)c1cccc(F)c1 8698417 PZBFMZHXSLJFMU-ZETCQYMHSA-N 153.200 2.106 0 50 AEAA in-vitro Clc1ccc(CN2CCCC2)cn1 13798253 FBTLLOGYEKBETB-UHFFFAOYSA-N 196.681 2.331 0 50 AEAA in-vitro Cc1ccc(O[C@@H]2CCNC2)c(C)c1 14632138 CQAIYACFVFLDEV-LLVKDONJSA-N 191.274 2.044 0 50 AEAA in-vitro CN[C@@H](C(C)(C)C)C(F)(F)F 17401101 MKMGTKSLFCQGBE-YFKPBYRVSA-N 169.190 2.183 0 50 AEAA Cc1cnc(Cl)c(C)c1 39239446 FGUVEKFEQISNDB-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA in-vitro C[C@H](O)c1ccc(Cl)nc1Cl 146269834 CPMIHFQQLSYKOZ-BYPYZUCNSA-N 192.045 2.442 0 50 AEAA CCOc1cc(C)c(Cl)cn1 221597711 YDFYMGGFSIXECE-UHFFFAOYSA-N 171.627 2.442 0 50 AEAA O=C(O)C1CCC2(CCOCC2)CC1 238598403 ZBFIZLGIVGJKLH-UHFFFAOYSA-N 198.262 2.058 0 50 AEAA Oc1ccc2sc(F)nc2c1 238675623 VENCUPLVTNQFPW-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA O=C(O)[C@@H]1CCCC[C@@H]1[C@@H]1CCCO1 238855228 QVNRMKWKXMLDGZ-AEJSXWLSSA-N 198.262 2.056 0 50 AEAA ClC1=CCSCC1 261494211 RYHITXHIWXMZJB-UHFFFAOYSA-N 134.631 2.246 0 50 AEAA c1cnc(-c2c[nH]c3ccncc23)nc1 1875290354 WUVLPIOCAQGGAT-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA N[C@@H](c1ccccc1)c1ccccn1 133211 BAEZXIOBOOEPOS-LBPRGKRZSA-N 184.242 2.130 0 50 AEAA in-vitro CC(=O)[C@@H]1CCc2ccccc2C1=O 336711 BSELJBOMYPMBNL-JTQLQIEISA-N 188.226 2.021 0 50 AEAA O=Cc1ccnc2ccc(F)cc12 1526896 YMLJFUQNRSDOJK-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA CC[C@H](O)c1ccc(OC)c(OC)c1 2464379 NMYXSFKGIICIIM-VIFPVBQESA-N 196.246 2.147 0 50 AEAA in-vitro CC(C)[C@H]1CC[C@@H](C)CCN1 5179815 SYLDGZKLJZOUTQ-NXEZZACHSA-N 155.285 2.421 0 50 AEAA in-vitro CN(C)[C@@H]1CCCc2ccccc2C1 5689235 SPBHOHWGKSNKRC-CYBMUJFWSA-N 189.302 2.496 0 50 AEAA CCCCC/C=C\CO 13551397 AYQPVPFZWIQERS-SREVYHEPSA-N 128.215 2.115 0 50 AEAA endogenous,in-man Nc1csc2ccccc12 30677853 SPGRIJRGBVPWLZ-UHFFFAOYSA-N 149.218 2.484 0 50 AEAA in-vitro Cc1ccc(C(F)(F)F)cn1 30714873 ZBCOTWQYKCHKQK-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro CC1(C)CCc2nc(N)sc2C1 39435259 XELVDVCUWODGKX-UHFFFAOYSA-N 182.292 2.240 0 50 AEAA in-vitro CC(=O)C[C@H]1CC(C)(C)CCC1=O 143072928 BVSGSUJTRGDNQW-VIFPVBQESA-N 182.263 2.361 0 50 AEAA C[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 104392 VFJYRNNAJWCSRK-RXMQYKEDSA-N 196.637 2.270 0 50 AEAA in-vitro Cc1onc(-c2ccccc2)c1C=O 158492 SMSBKEHQYUYAHK-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA in-vitro O=C(O)/C=C/c1cc(F)cc(F)c1 165548 MBAWRXICVNIUGY-OWOJBTEDSA-N 184.141 2.063 0 50 AEAA in-vitro c1ccc(CC[C@H]2CCCCN2)nc1 1675460 XVZJIQLZEGNILT-GFCCVEGCSA-N 190.290 2.156 0 50 AEAA CCOc1cccc(C(C)=O)c1 2387647 RUWWFEHTGUJEDT-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro COc1ccc(C)nc1Cl 8672876 HXZZITOCFGNPAL-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA in-vitro CC(C)(C)OC(=O)Nc1ccccn1 12478456 ORUGTGTZBRUQIT-UHFFFAOYSA-N 194.234 2.429 0 50 AEAA O=C1N[C@H](c2ccco2)C12CCCC2 306298286 JMYLZIQKVILZRB-SECBINFHSA-N 191.230 2.011 0 50 AEAA Nc1ccc(F)cc1Br 159787 YLMFXCIATJJKQL-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro O=CN[C@@H]1CCCCc2ccccc21 392647 HVRYQCBNUSNLGC-GFCCVEGCSA-N 189.258 2.200 0 50 AEAA Cc1ccccc1C 968282 CTQNGGLPUBDAKN-UHFFFAOYSA-N 106.168 2.303 0 50 AEAA biogenic,in-man O=C(O)CC[C@@H]1CNc2ccccc21 12956244 RTQBHGZHDQGEOT-MRVPVSSYSA-N 191.230 2.061 0 50 AEAA CC(C)(C)c1cc(O)cc(C(=O)O)c1 14986119 OKLRVPQXNHUNDN-UHFFFAOYSA-N 194.230 2.388 0 50 AEAA in-vitro CC(C)n1c(CN)nc2ccccc21 19734171 XPKLFQHHXODWNO-UHFFFAOYSA-N 189.262 2.076 0 50 AEAA C[C@H]1C[C@@H](C)C[C@H]([C@@H](F)C(=O)O)C1 252102179 INDOWNYHOSMNLF-RYPBNFRJSA-N 188.242 2.481 0 50 AEAA CC(=O)N1C[C@]2(C)CC[C@@H](C2)C1(C)C 699380620 WBXBEMTZFNBMCM-CMPLNLGQSA-N 195.306 2.434 0 50 AEAA CCN(C(C)C)[C@@H]1CC(=O)CC[C@H]1C 725363132 YDTCTYYEUPQJMO-ZYHUDNBSSA-N 197.322 2.474 0 50 AEAA CC(C)C(NC(=O)C12CC1C2)C(C)C 2325898131 UGJANTSHWWALBA-UHFFFAOYSA-N 195.306 2.193 0 50 AEAA CC[C@@H](C(=O)O)c1ccccc1 281856 OFJWFSNDPCAWDK-SECBINFHSA-N 164.204 2.265 0 50 AEAA endogenous,in-man CC(C)OCCc1ccccn1 389487 PFQFWWAQORECNJ-UHFFFAOYSA-N 165.236 2.049 0 50 AEAA CC(C)CC(=O)OCc1ccco1 1850675 FKGUIBCHHSHJNQ-UHFFFAOYSA-N 182.219 2.369 0 50 AEAA endogenous,in-man Cc1cc(C(=O)O)c(Cl)nc1C 6677437 JGTHNXDWSRAIAT-UHFFFAOYSA-N 185.610 2.050 0 50 AEAA in-vitro CCCOc1ccc([C@H](C)N)cc1 12506450 CGMYQZSDLTVWPQ-VIFPVBQESA-N 179.263 2.495 0 50 AEAA biogenic,in-vitro C/C=C\[C@H](O)CCCC 17377823 WGDUEFYADBRNKG-HORMHSFOSA-N 128.215 2.114 0 50 AEAA COC(Cc1ccccc1C)OC 34371059 LQXUNLBAEJOILA-UHFFFAOYSA-N 180.247 2.156 0 50 AEAA Cc1cnc(F)c(C(F)F)c1 238525419 FJADOPXOMSABOK-UHFFFAOYSA-N 161.126 2.467 0 50 AEAA CC1(C)CCC(F)(F)C[C@@H]1N 1535641411 BXXGYZAHMLHDCL-LURJTMIESA-N 163.211 2.159 0 50 AEAA Clc1cc(N2CCCCC2)ncn1 343453 MJONHQHUVJXBRU-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA in-vitro CCCC(C)C 1693924 AFABGHUZZDYHJO-UHFFFAOYSA-N 86.178 2.443 0 50 AEAA COc1cccc(C)c1C 1722873 BLMBNEVGYRXFNA-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA in-vitro COc1ccc(C2=NCCS2)cc1 3639380 LTOAZVNWZFZUCE-UHFFFAOYSA-N 193.271 2.189 0 50 AEAA CNC(=O)/C=C/c1ccc(Cl)cc1 5879377 PCLNEFDBVAWWHY-QPJJXVBHSA-N 195.649 2.099 0 50 AEAA O=Cc1ccccc1-n1cccc1 8615093 BITJMALLHCGYKF-UHFFFAOYSA-N 171.199 2.290 0 50 AEAA CC(C)CC(=O)c1cccnc1 19091663 UYDDFOUEMHGSEZ-UHFFFAOYSA-N 163.220 2.310 0 50 AEAA in-vitro CCCC[C@@H](N)C(C)C 32148472 WXTMKAIMGVITMT-MRVPVSSYSA-N 129.247 2.160 0 50 AEAA CCOc1cccc(C(=O)OC)c1F 97756837 HQYWIKJPCARKPH-UHFFFAOYSA-N 198.193 2.011 0 50 AEAA O=C1C[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3 104461185 GLVBWWGJOCTLBF-YNFQOJQRSA-N 164.248 2.402 0 50 AEAA CCc1cc(F)ccc1OC 113566787 CSGKGFVRKKKZHT-UHFFFAOYSA-N 154.184 2.397 0 50 AEAA CC(C)[C@@H](C)NC(=O)[C@H]1CC1(C)C 170686658 IUURKKYUHISTFZ-RKDXNWHRSA-N 183.295 2.193 0 50 AEAA NC(=O)c1cc2cccc(F)c2s1 263624877 UVVSBKOAYRSIBP-UHFFFAOYSA-N 195.218 2.139 0 50 AEAA Nc1cc(OCCF)ccc1Cl 306539139 UMFGLSRIKKEUSC-UHFFFAOYSA-N 189.617 2.271 0 50 AEAA COCCN1CC[C@H]2CCCC[C@H]2C1 685939836 ONJXZURCAZCUNG-NEPJUHHUSA-N 197.322 2.145 0 50 AEAA CCCc1c(O)ccc(C(C)=O)c1O 157838 QGGRBWUQXAFYEC-UHFFFAOYSA-N 194.230 2.253 0 50 AEAA C[C@@H]1CC[C@H](NC2CCC(O)CC2)C1 214792 RRUVGSWTIMCTJM-ZYGVAYEYSA-N 197.322 2.068 0 50 AEAA Cc1cc(C)c(CCO)c(C)c1 1692495 FQZPTDPHVFTOSY-UHFFFAOYSA-N 164.248 2.147 0 50 AEAA in-vitro C1=C[C@H]2CC[C@@H](C1)C2 1702567 YEHSTKKZWWSIMD-JGVFFNPUSA-N 108.184 2.363 0 50 AEAA in-vitro Clc1cnc(Cl)c(Cl)n1 2559894 VDCVWLBXEWOGCO-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA in-vitro CC(C)C[C@@H](O)C(C)(C)C 3070122 UCLXUUYVWJKXIK-MRVPVSSYSA-N 144.258 2.440 0 50 AEAA Cn1c(=S)[nH]c2ccccc21 5390734 CDNHLXOFELOEOL-UHFFFAOYSA-N 164.233 2.236 0 50 AEAA in-vitro CCCCn1nnc2ccccc21 5468108 IDXCVQOKCGDSOR-UHFFFAOYSA-N 175.235 2.231 0 50 AEAA Cc1ccc2cc(C(=O)O)oc2c1 13483689 STGSJLZWQHRTGE-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro FC(F)(F)c1cn2ccsc2n1 38220840 GUVJALXXDXFZPN-UHFFFAOYSA-N 192.165 2.415 0 50 AEAA in-vitro N[C@@H]1CCCc2cc(F)ccc21 72283255 WEVSXXAELLQXOQ-SNVBAGLBSA-N 165.211 2.162 0 50 AEAA in-vitro Nc1ccc2cn(C(F)F)nc2c1 224414698 LWDGNJQMWCKAQQ-UHFFFAOYSA-N 183.161 2.014 0 50 AEAA Cc1ccc(C(=O)NC(C)C)cc1C 29945 RTQQKHNPYPACAA-UHFFFAOYSA-N 191.274 2.442 0 50 AEAA CCc1ccc(NC(C)=O)cc1 398788 HOPWGOFWAPWHDS-UHFFFAOYSA-N 163.220 2.207 0 50 AEAA CC(C)C1(C(C)C)OCCO1 410177 BIYJJEWTEPSHGZ-UHFFFAOYSA-N 158.241 2.042 0 50 AEAA in-vitro CCC[C@H](C)[C@@H](O)CC 1609502 BKQICAFAUMRYLZ-YUMQZZPRSA-N 130.231 2.194 0 50 AEAA O=Cc1coc2ccccc12 2530074 XUMWJQJGCFTJOE-UHFFFAOYSA-N 146.145 2.245 0 50 AEAA in-vitro Cc1cc(C)cc(C=O)c1 4255603 NBEFMISJJNGCIZ-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA in-vitro CCN(Cc1ccccc1)N=O 5650347 FEMRUGMGKZBXOL-UHFFFAOYSA-N 164.208 2.190 0 50 AEAA CCCNc1ccc2c(c1)OCCO2 19916292 JWRZUASTJSMFKN-UHFFFAOYSA-N 193.246 2.280 0 50 AEAA S=c1[nH]c2ncccc2s1 40456645 RQVPXSDOJUXHLF-UHFFFAOYSA-N 168.246 2.354 0 50 AEAA in-vitro Fc1cccc(-c2cnccn2)c1 200535038 CFPQKKQDFJTSBI-UHFFFAOYSA-N 174.178 2.283 0 50 AEAA in-vitro CC(=O)c1ccc([C@H]2CCCN2)cc1 257835973 KRQQWBQDBVUQOC-GFCCVEGCSA-N 189.258 2.314 0 50 AEAA CC(=O)[C@@H](C)Sc1ncccc1F 336277476 OBTIGNGHGRQQOI-SSDOTTSWSA-N 199.250 2.290 0 50 AEAA Fc1cncc(F)c1CNC1CCC1 685947039 ZQIUXFMUZKWXSA-UHFFFAOYSA-N 198.216 2.002 0 50 AEAA Cc1ccc2c(c1)C(=O)C[C@H](C)O2 482520 KMJGVNLHBBEOQD-QMMMGPOBSA-N 176.215 2.349 0 50 AEAA CCc1ccc(F)cc1 2579115 BLDNWXVISIXWKZ-UHFFFAOYSA-N 124.158 2.388 0 50 AEAA in-vitro CC1CCN(c2ccc(C=O)o2)CC1 4299120 RQILMBASKZCFER-UHFFFAOYSA-N 193.246 2.328 0 50 AEAA COc1ccc([C@H](N)C2CC2)cc1 5210829 IVVASFZJFLBRPG-LLVKDONJSA-N 177.247 2.105 0 50 AEAA in-vitro CN(Cc1cccc(Cl)c1)N=O 5965751 YALMLCXXHQHFJI-UHFFFAOYSA-N 184.626 2.453 0 50 AEAA Cc1ccc2c(c1)NC[C@H](C)O2 19769959 DDPNTMHBTQBGAG-QMMMGPOBSA-N 163.220 2.188 0 50 AEAA in-vitro Clc1cccc(C2CNC2)c1 44135308 FQHRLOXZZSLYRR-UHFFFAOYSA-N 167.639 2.027 0 50 AEAA in-vitro O=C(O)C1(c2ccccc2F)CCC1 49671875 SUVDKDZUAMNVGY-UHFFFAOYSA-N 194.205 2.332 0 50 AEAA in-vitro Nc1cc2c(cn1)[nH]c1ccccc12 25302 UGMPOJSWOINMDE-UHFFFAOYSA-N 183.214 2.298 0 50 AEAA in-vitro Clc1cnc2ccccc2n1 388228 BYHVGQHIAFURIL-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro CC(=O)c1cc(C)c(C)cc1O 938866 YXVSURZEXVMUAM-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA in-vitro C=Cc1ccccc1 968269 PPBRXRYQALVLMV-UHFFFAOYSA-N 104.152 2.330 0 50 AEAA endogenous,in-man CCCCCCN(C)C 2539250 QMHNQZGXPNCMCO-UHFFFAOYSA-N 129.247 2.128 0 50 AEAA CCNCc1ccc(C)cc1 2563414 RQMKHMUNQWEHDI-UHFFFAOYSA-N 149.237 2.105 0 50 AEAA in-vitro Cc1ccc(F)c(CO)c1Cl 2574974 PQHOAHOMVOQUAU-UHFFFAOYSA-N 174.602 2.280 0 50 AEAA in-vitro N[C@H]1CCC[C@@H]1OCc1ccccc1 5239764 JIMSXLUBRRQALI-RYUDHWBXSA-N 191.274 2.083 0 50 AEAA O=C(O)Cc1cc2ccccc2o1 12505341 ZYIXXVCNAOYWQA-UHFFFAOYSA-N 176.171 2.060 0 50 AEAA in-vitro Nc1cc(C2CCCCC2)[nH]n1 26515651 FKGKCJWLTPEMRC-UHFFFAOYSA-N 165.240 2.040 0 50 AEAA in-vitro CC(C)Nc1cc(F)ccc1N 38949378 KVWKNKQHTOSTMO-UHFFFAOYSA-N 168.215 2.228 0 50 AEAA COc1ccc(Cl)c(C)n1 79048055 IXJSMPUCJIZAHP-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA CC1(C)CCC(=O)[C@@H](F)C1 221348779 FRWCBKFSMIEGGT-LURJTMIESA-N 144.189 2.104 0 50 AEAA C[C@]1(C(=O)O)[C@H]2Cc3ccccc3[C@H]21 238852536 GLJUOVMZDLCEIZ-UMNHJUIQSA-N 188.226 2.047 0 50 AEAA in-vitro O=C(O)c1ccsc1C1CC1 575468112 RCTSDHFMQFECTN-UHFFFAOYSA-N 168.217 2.324 0 50 AEAA CC(C)=CCC(C)(C)[C@@H]1NCCO1 518608 JAQVDACLHDCZIX-SNVBAGLBSA-N 183.295 2.315 0 50 AEAA OCC12CC3CC(CC(C3)C1)C2 1271106 MDVGOOIANLZFCP-UHFFFAOYSA-N 166.264 2.195 0 50 AEAA O=c1[nH]c2ccccc2c2c1CCCC2 1422700 OTXJKBUDMLOVIB-UHFFFAOYSA-N 199.253 2.407 0 50 AEAA CC(=O)CCC(C)C 2041073 FFWSICBKRCICMR-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA endogenous,in-man NCc1cccc(N2CCCCC2)c1 4272165 BISSHLVDQOLHNQ-UHFFFAOYSA-N 190.290 2.136 0 50 AEAA in-vitro CC/C=C\CCCCO 5225126 VDHRTASWKDTLER-ARJAWSKDSA-N 128.215 2.115 0 50 AEAA endogenous,in-man CC(=O)Oc1ccc(C=O)c(Cl)c1 5495632 NMHJUSHFEASIKJ-UHFFFAOYSA-N 198.605 2.078 0 50 AEAA CC(C)c1cc([C@@H]2CCCN2)no1 12397628 AKSJGCJJRTZWNS-QMMMGPOBSA-N 180.251 2.223 0 50 AEAA in-vitro COc1cc(C=O)ccc1Cl 13386180 BZCOHGUBYSDFET-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CNCc1c(C)[nH]c2ccccc12 16124540 QSEWWKLGOWVVGC-UHFFFAOYSA-N 174.247 2.196 0 50 AEAA in-vitro CCCCCc1ccc(CN)o1 1857783741 ZTGBNERIWKGAQU-UHFFFAOYSA-N 167.252 2.471 0 50 AEAA C[C@H]1CCC[C@H](C)C1CO 1598511 PYXCSABYHVRYEK-YUMQZZPRSA-N 142.242 2.051 0 50 AEAA C[C@@H]1CC1(C)C 1699377 BXIIJPAVISPOGI-RXMQYKEDSA-N 84.162 2.052 0 50 AEAA C/C=C/CCC 1699507 RYPKRALMXUUNKS-HWKANZROSA-N 84.162 2.363 0 50 AEAA in-vitro CC1(C)Cc2cc(C=O)ccc2O1 10299122 IUTPTZWADKNRNW-UHFFFAOYSA-N 176.215 2.213 0 50 AEAA in-vitro CC1(C)CCC[C@]1(C)C(=O)O 36447954 RCRXFUAPDZIXLS-SECBINFHSA-N 156.225 2.287 0 50 AEAA CCC(CC)NC(=O)C1CCCC1 72117389 VXFDJPISKKJAPF-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA CC(C)(C)c1cc(O)ccc1O 388085 BGNXCDMCOKJUMV-UHFFFAOYSA-N 166.220 2.395 0 50 AEAA endogenous,in-man Cc1csc(-n2cccc2C=O)n1 1527332 BXZFIRWZRVSSGM-UHFFFAOYSA-N 192.243 2.055 0 50 AEAA in-vitro CC(=O)c1ccc(C(C)=O)s1 2559381 ATLWDAOOUUVIKP-UHFFFAOYSA-N 168.217 2.153 0 50 AEAA CC[C@@H](Oc1ccc(F)cc1)C(=O)O 2581489 IDVASMZXSNTIEL-SECBINFHSA-N 198.193 2.068 0 50 AEAA in-vitro CC[C@H](C)c1ccc(NN)cc1 3676533 NZQWBOZWIJDRDQ-QMMMGPOBSA-N 164.252 2.486 0 50 AEAA in-vitro Cc1cccc(C)c1N=S=O 32190593 IVRVOUXRJSMZTC-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA Cc1cc(Cl)cc(C=O)c1 34448546 PVCWBPFVCKOUQA-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro OCCc1cccc(Cl)c1F 39713004 XLUIJBBFMNVWAT-UHFFFAOYSA-N 174.602 2.014 0 50 AEAA CC1(C)CCC[C@@H](CN)C1 70651546 LWKSMALURDOKBD-MRVPVSSYSA-N 141.258 2.162 0 50 AEAA CCOc1nc(Cl)ncc1Cl 86621682 USUPRXXHCFGENX-UHFFFAOYSA-N 193.033 2.182 0 50 AEAA in-vitro C[Si](C)(C)N1CCCCC1 195764426 WLADIVUISABQHN-UHFFFAOYSA-N 157.333 2.307 0 50 AEAA in-vitro Cc1oncc1C(F)(F)F 206070965 AYZOJSHQZIBLDZ-UHFFFAOYSA-N 151.087 2.002 0 50 AEAA COc1ccc(Cl)c(F)c1N 214118489 SRGBZMJTIRXMLX-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA COc1cc(F)cc(C(F)(F)F)n1 238350976 BVGODMDKVGLLRE-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 244420929 YTMWTOGBJVLCHE-VPOLOUISSA-N 195.306 2.337 0 50 AEAA CC[C@]1(O)C[C@@H](C)SC[C@H]1C 253561183 BUYMPURQWOQKKF-HLTSFMKQSA-N 174.309 2.289 0 50 AEAA NCCc1c(Cl)cccc1Cl 404237 ACIMQXSSGMWVKG-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro Cc1cc(=O)c2cc(F)ccc2o1 2509862 AAJQKJFTPTZHSW-UHFFFAOYSA-N 178.162 2.241 0 50 AEAA C1CCC(NCC2CC2)CC1 4401477 RMFCJWJCNWJMMD-UHFFFAOYSA-N 153.269 2.319 0 50 AEAA in-vitro CSc1nc(Cl)c2cc[nH]c2n1 5641015 WEGGBXZHIWVHOI-UHFFFAOYSA-N 199.666 2.333 0 50 AEAA in-vitro C[C@H]1Cc2cc(F)ccc2N1 37632533 DATGDQQKEPRIPH-LURJTMIESA-N 151.184 2.182 0 50 AEAA O=C(O)c1cc2occc2s1 68576233 MALCJMFVEYGYEX-UHFFFAOYSA-N 168.173 2.193 0 50 AEAA in-vitro Cc1nc(-c2ccccc2F)no1 95496073 HYUAHGMWRNVPOP-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA CCc1cc(C)ccc1C(=O)O 116491007 VCJRICKVNUJVQG-UHFFFAOYSA-N 164.204 2.256 0 50 AEAA O=C(c1cc(F)ccc1F)C(F)F 157588024 UXFHPIWNFUQEJS-UHFFFAOYSA-N 192.111 2.413 0 50 AEAA F[C@]1(c2cccc(Cl)c2)CCNC1 158195657 JBLMHBJCVNOONF-SNVBAGLBSA-N 199.656 2.498 0 50 AEAA CO[C@H]1C=CC=CCC=CC1 254808453 JDWXRRQIRRLYHH-JTQLQIEISA-N 150.221 2.464 0 50 AEAA CC(=O)OCc1ccc(C)cc1 410089 WDCUPFMSLUIQBH-UHFFFAOYSA-N 164.204 2.058 0 50 AEAA endogenous,in-man CCCCCCSCCO 1736712 ZMGLDPZVDZFNLE-UHFFFAOYSA-N 162.298 2.292 0 50 AEAA in-vitro CNCc1cc(-c2ccccc2)no1 12370769 IUBUISGKALKRFN-UHFFFAOYSA-N 188.230 2.061 0 50 AEAA in-vitro CC(C)(C)N1CSCSC1 32599231 QPQICTWOSDRHIA-UHFFFAOYSA-N 177.338 2.439 0 50 AEAA COc1ccc2nc(Cl)cnc2c1 39268604 SXUWYCHACCYVMS-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA CN1CCCC[C@@H]1[C@@H]1CCCCCN1 39706221 FOKUOISMVYSDEI-NWDGAFQWSA-N 196.338 2.003 0 50 AEAA in-vitro COC(=O)C[C@H](C)c1cccc(O)c1 98213346 YAGQTKVZMWEMLI-QMMMGPOBSA-N 194.230 2.059 0 50 AEAA in-vitro COc1ccc2c(c1C)CCC2=O 113715685 MKVVZHDZJZAYPH-UHFFFAOYSA-N 176.215 2.133 0 50 AEAA Cl/C=C/CO[C@@H]1CCCCO1 261493815 JYXPCGIXODHASW-RYEJSQLPSA-N 176.643 2.282 0 50 AEAA Cc1c(F)cc(Cl)c(CN)c1F 1857783710 TZJNQNCHUDHNNR-UHFFFAOYSA-N 191.608 2.385 0 50 AEAA N=C(N)c1csc2ccccc12 158717 BCNRAFWCRSRDJT-UHFFFAOYSA-N 176.244 2.185 0 50 AEAA in-vitro Cc1cc2cccc(C)c2nc1N 19721726 VSKUQGPRXLNSBX-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro Fc1cc(F)c(Cl)cn1 238599060 BKEHDGPFLXDGDC-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA O=C(O)C[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]21 247420406 RAVVDTHJQRTLQN-FBDQPXRJSA-N 192.258 2.309 0 50 AEAA Cc1cnc(OCC(C)C)c(O)c1 261494120 QHGPRUVZRWFEEB-UHFFFAOYSA-N 181.235 2.130 0 50 AEAA CCCc1c(Cl)cnn1C 757120714 ABYIIIZYFRQWSL-UHFFFAOYSA-N 158.632 2.026 0 50 AEAA OCc1cscc1Br 334083 MPKBPMYJCDNVEF-UHFFFAOYSA-N 193.065 2.003 0 50 AEAA in-vitro O=C(O)CCc1cccc(Cl)c1 334870 CLTDVBQNUHHYCA-UHFFFAOYSA-N 184.622 2.357 0 50 AEAA in-vitro C=COC(=O)CCCCC 1665010 LZWYWAIOTBEZFN-UHFFFAOYSA-N 142.198 2.253 0 50 AEAA in-vitro Fc1cc(F)c(F)c(F)c1F 2022409 WACNXHCZHTVBJM-UHFFFAOYSA-N 168.064 2.382 0 50 AEAA in-vitro c1ccc([C@@H]2NCCS2)cc1 52537769 NXOMVTLTYYYYPC-SECBINFHSA-N 165.261 2.022 0 50 AEAA in-vitro C[Si](C)(C)c1cc2ncccc2o1 196219076 RQXZHRYLHLGFDJ-UHFFFAOYSA-N 191.306 2.373 0 50 AEAA in-vitro COc1ccc(O)cc1C(F)F 212572105 YJSKLHDHPXYVCR-UHFFFAOYSA-N 174.146 2.338 0 50 AEAA Cc1cnc2cc(C(=O)O)ccc2c1 328577996 DWJJJYVYPBVXKG-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA CC(=O)c1cn(C)c2ccccc12 1400602 HYLFRICFKVJJOZ-UHFFFAOYSA-N 173.215 2.381 0 50 AEAA in-vitro COc1cccc(-n2cccc2)c1 1519710 GTTRAUFFBHKYSK-UHFFFAOYSA-N 173.215 2.486 0 50 AEAA in-vitro CCc1ccc2oc(=O)cc(O)c2c1 2573997 JYULRNGSVREOJU-UHFFFAOYSA-N 190.198 2.061 0 50 AEAA in-vitro CCOC(=O)c1ccc(N)cc1Cl 19092703 RAIGEAVXXPZKJB-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA in-vitro COc1ccc2c(c1)[C@@H](C)C(=O)CC2 34480213 DYIWPPSNJSVFED-MRVPVSSYSA-N 190.242 2.314 0 50 AEAA in-vitro COCc1ccc(Cl)cc1 81952304 YOZIDEHIYNEGMS-UHFFFAOYSA-N 156.612 2.486 0 50 AEAA OCc1ccc2ccc(Cl)nc2c1 147903463 FGTCZEJPOPGONN-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA Cc1occc1SC(=O)O 169240005 VZXOTZJBKAUMFI-UHFFFAOYSA-N 158.178 2.358 0 50 AEAA CCc1ccc(C)cc1C(=O)O 200218158 BKPBWMASJUOOIG-UHFFFAOYSA-N 164.204 2.256 0 50 AEAA FC1(F)[C@@]23CCCC[C@@]12CNCC3 1857780638 ZWQQGDGLAQRQEO-BDAKNGLRSA-N 187.233 2.175 0 50 AEAA OCn1c(=S)sc2ccccc21 404880 SDMPSCVFJMUEOS-UHFFFAOYSA-N 197.284 2.382 0 50 AEAA CC(C)(CO)Cc1ccccc1 2167044 VNGAHMPMLRTSLF-UHFFFAOYSA-N 164.248 2.248 0 50 AEAA O=Cc1cccc(N2CCCCC2)c1 4277353 FXXQUTSXXILOMY-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA in-vitro O=C1CC[C@@H]2CCCC[C@H]12 5134025 ATKSQUYIHKMKTG-YUMQZZPRSA-N 138.210 2.156 0 50 AEAA C[C@](O)(c1ccccc1)C(F)(F)F 6067233 HYUUEULUXBVXSG-QMMMGPOBSA-N 190.164 2.456 0 50 AEAA in-vitro CCCN(C)C[C@H](O)c1ccccc1 37693942 KIPKIWWUICXYSM-LBPRGKRZSA-N 193.290 2.062 0 50 AEAA Oc1nnc(-c2cccc(Cl)c2)o1 38538365 FXHVMBKWFKRQHP-UHFFFAOYSA-N 196.593 2.096 0 50 AEAA O=Cc1cccc(C(F)F)c1 71790072 VWWBACHLEZWOEK-UHFFFAOYSA-N 156.131 2.437 0 50 AEAA in-vitro CC(C)Cc1c(Cl)cnn1C 757122575 QRGFVTAKYKDUJV-UHFFFAOYSA-N 172.659 2.272 0 50 AEAA COc1cc(N)cc2ccccc12 403090 SFKZPTYRENGBTJ-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA in-vitro Cc1ccc([C@@H](C)O)cc1 2034882 JESIHYIJKKUWIS-MRVPVSSYSA-N 136.194 2.048 0 50 AEAA endogenous,in-man CC(=O)c1c(F)cccc1F 2242586 VGIIILXIQLXVLC-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro Cc1c[nH]c2cccc(C(=O)O)c12 36533241 JXAMZDOUELWKJK-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro CCc1cccc(CCCN)c1 116940494 VLAMZPHIBRTAAL-UHFFFAOYSA-N 163.264 2.140 0 50 AEAA C1=C[C@@H]2[C@@H]3CC[C@H]4[C@H]1[C@H]2[C@@H]43 253588394 AYKVMHOCHHTHQN-WBBBMGQGSA-N 132.206 2.074 0 50 AEAA O=C(O)C1CC[C@H]2[C@H](CC1)C2(F)F 958717002 FDZWBXOJXZEZOZ-BQBZGAKWSA-N 190.189 2.143 0 50 AEAA CCCC(=O)c1ccc(O)cc1 78215 GFBLPULLSAPXDC-UHFFFAOYSA-N 164.204 2.375 0 50 AEAA biogenic,in-vitro C[C@@H]1C[C@@H](N)CC(C)(C)C1 4343436 ZGMQLPDXPUINCQ-HTQZYQBOSA-N 141.258 2.160 0 50 AEAA CC(C)NCc1cccc(F)c1 5962955 LULJUYVORLDSFI-UHFFFAOYSA-N 167.227 2.324 0 50 AEAA CCCNc1nc2ccccc2[nH]1 8701454 UIEPRPJYIUANQO-UHFFFAOYSA-N 175.235 2.385 0 50 AEAA Nc1cnccc1-c1ccccc1 14982136 JXWKYMYEJLKQLL-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro CCCCCCn1ccnc1 15783417 KGWVFQAPOGAVRF-UHFFFAOYSA-N 152.241 2.463 0 50 AEAA CSC(=S)Nc1nccs1 36644060 IDAJAWGEQARRLS-UHFFFAOYSA-N 190.318 2.203 0 50 AEAA CO[C@@H]1CCC[C@@H]2[C@H](C)[C@@]12C 104281182 OFORFRANHRGUFV-SGIHWFKDSA-N 154.253 2.458 0 50 AEAA CC[C@H]1CCC(=O)[C@@H](F)C1 536955930 SZLYDMCYHMLJFI-BQBZGAKWSA-N 144.189 2.104 0 50 AEAA C[C@@H]1CN(C2CCCCC2)CCC1=O 129239 SHFOBFYCUAWAOO-SNVBAGLBSA-N 195.306 2.230 0 50 AEAA CNC(=O)Nc1ccccc1Cl 395125 NFUCGJBURDOBPQ-UHFFFAOYSA-N 184.626 2.091 0 50 AEAA c1cnc2sccc2c1 1555982 SMZMHUCIDGHERP-UHFFFAOYSA-N 135.191 2.296 0 50 AEAA in-vitro CC[C@](C)(O)CC(C)C 2164081 INMGJWCKWKKMPN-QMMMGPOBSA-N 130.231 2.194 0 50 AEAA CCc1c(Cl)ncnc1Cl 82473960 RGNUWPUTQXUXQZ-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA in-vitro CCS[C@@H]1CC(=O)CC[C@H]1C 725359324 CVTVSCIBNQWNKM-VXNVDRBHSA-N 172.293 2.497 0 50 AEAA O=Cc1ccc(OC(F)(F)F)cc1 165235 XQNVDQZWOBPLQZ-UHFFFAOYSA-N 190.120 2.398 0 50 AEAA in-vitro CC(C)(C)c1ccc(CO)cc1 2040252 FVEINXLJOJPHLH-UHFFFAOYSA-N 164.248 2.476 0 50 AEAA in-vitro COC(=O)CCc1ccc(Cl)cc1 6658064 YWDQMQUSUGZXMK-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA in-vitro Cc1cc(C2CC2)ccn1 15782084 OXFRFQTZKFRTMG-UHFFFAOYSA-N 133.194 2.267 0 50 AEAA CC(C)c1ccc([C@H](N)CCO)cc1 19784046 TVSIYSBCFQVGGD-GFCCVEGCSA-N 193.290 2.192 0 50 AEAA in-vitro Cc1cc(O)cc2scnc12 44712752 ULSJSFRCUYLOLC-UHFFFAOYSA-N 165.217 2.310 0 50 AEAA in-vitro COC(=O)c1cccc2scnc12 144589053 AJSCSWRVKPFATN-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA CNC(=O)C[C@H](C)CC(C)(C)C 202892568 LNJVUXGLVYQWLB-QMMMGPOBSA-N 171.284 2.195 0 50 AEAA OC[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F 1535542727 RUZJNLADVJNGIN-RNLVFQAGSA-N 176.206 2.050 0 50 AEAA CC(C)(C)c1ccc(N)c(N)c1 162999 WLOSFXSXVXTKBU-UHFFFAOYSA-N 164.252 2.149 0 50 AEAA in-vitro Nc1ccc(-c2ccc(CO)o2)cc1 188736 PGRYIWSQXZECGD-UHFFFAOYSA-N 189.214 2.021 0 50 AEAA in-vitro Nc1cc(Cl)c(Cl)cc1C=O 332447 PQLKBWVGBYRNQL-UHFFFAOYSA-N 190.029 2.388 0 50 AEAA Cc1c(C)c(O)c(C)c(C)c1O 1594238 SUNVJLYYDZCIIK-UHFFFAOYSA-N 166.220 2.331 0 50 AEAA in-vitro CC[C@@H](C)Oc1ccc(CO)cc1 1695450 WFQFPWAJNZTQEY-SECBINFHSA-N 180.247 2.356 0 50 AEAA CCCNC(=O)c1ccc(C)cc1C 13915951 SCBQXMUNLBNCJC-UHFFFAOYSA-N 191.274 2.443 0 50 AEAA CC(C)COc1cccc(O)c1 32006377 WTFGCLZKNHMTOD-UHFFFAOYSA-N 166.220 2.427 0 50 AEAA in-vitro Nc1ccc2cccc(Cl)c2n1 69947483 CKYLCXRCRTXTJH-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Fc1ccc(Br)nc1F 96308457 QMRQAHMLAMRQBQ-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro O=Cc1cc(Cl)cc(F)c1F 212679328 HLYCKSVXKADVNM-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro Cc1cc(C(=O)O)cnc1C(F)F 238530523 UPHONRUHONEECC-UHFFFAOYSA-N 187.145 2.026 0 50 AEAA CCCC(=O)OC(C)(C)C 1684710 TWBUVVYSQBFVGZ-UHFFFAOYSA-N 144.214 2.128 0 50 AEAA CCCCC[C@@H]1OC[C@H](C)O1 2039413 GWMSIWCZZKMUQM-DTWKUNHWSA-N 158.241 2.328 0 50 AEAA endogenous,in-man CC1=C[C@H](C)C(=S)NC(C)=C1 43214883 KHPYARFBTVPPPH-ZETCQYMHSA-N 167.277 2.403 0 50 AEAA O=C(O)C1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 100503668 RDARSNURXMFGDV-AKEJEFCPSA-N 180.247 2.143 0 50 AEAA COC(=O)C[C@@H]1CCC[C@H](C)C1 196327208 NAKOHSPXIXFYIF-DTWKUNHWSA-N 170.252 2.376 0 50 AEAA O=C(O)c1ccccc1C(F)(F)F 156497 FBRJYBGLCHWYOE-UHFFFAOYSA-N 190.120 2.404 0 50 AEAA in-vitro CC1(C)COC(c2ccccc2)=N1 193016 UGNSMKDDFAUGFT-UHFFFAOYSA-N 175.231 2.242 0 50 AEAA in-vitro Nc1ccc(Br)c(F)c1 338968 YTMVYYAKOPIJCZ-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro CSCCC(=O)OCCC(C)C 2510284 UUBYGRBYGZQQQG-UHFFFAOYSA-N 190.308 2.329 0 50 AEAA COc1cccc(Cl)c1C=O 20079312 UHXUZNJCLHADGD-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro Cc1cnc2nc(C)ccc2c1 32197309 DMHYFUIQTGCNJS-UHFFFAOYSA-N 158.204 2.247 0 50 AEAA in-vitro Fc1cc(C(F)F)ccn1 39088304 HQURWUNRSQARIS-UHFFFAOYSA-N 147.099 2.158 0 50 AEAA CCOC(=O)c1c(F)cccc1OC 44200633 PWTGADHDRWQHRI-UHFFFAOYSA-N 198.193 2.011 0 50 AEAA NC(=S)[C@@H]1CCCCC1(F)F 1535538942 GJECQSACBMJCIX-YFKPBYRVSA-N 179.235 2.098 0 50 AEAA Cc1cccnc1Br 152336 PZSISEFPCYMBDL-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro COC[C@@H](C)NCc1ccc(C)cc1 295113 JNGGFINYDLQHDK-LLVKDONJSA-N 193.290 2.120 0 50 AEAA c1ccc2c(c1)CCc1cncnc1-2 399005 LVGPUDKBSXRFFI-UHFFFAOYSA-N 182.226 2.242 0 50 AEAA CCOc1ccc(C=O)c(OCC)c1 478342 JGWAODQUCDFPGI-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro Cc1cc(N)cc(C)c1C 1595570 BXCUMAUHMPSRPZ-UHFFFAOYSA-N 135.210 2.194 0 50 AEAA in-vitro Clc1cc(Br)ccn1 2513866 ONHMWUXYIFULDO-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro Cc1ccc([C@@H]2CCCCN2)o1 4234860 PAHYJZIMPANAIV-VIFPVBQESA-N 165.236 2.403 0 50 AEAA endogenous,in-man CCCNC1CCCCC1 4699802 PXKCSKRXWAZGFK-UHFFFAOYSA-N 141.258 2.319 0 50 AEAA in-vitro COc1ccc(F)c2sc(N)nc12 40450064 SWKWLSYEZOBJPI-UHFFFAOYSA-N 198.222 2.026 0 50 AEAA CO[C@H]1CCCC=C1Br 43199074 FPAXROPSIFIQFV-ZETCQYMHSA-N 191.068 2.464 0 50 AEAA CC1(C)C=CC[C@@H]2C[C@H]2C1=O 45069808 JAJCERMTYMSKFG-HTQZYQBOSA-N 150.221 2.178 0 50 AEAA Cc1c(C)c2ccc(O)cc2oc1=O 388631 QEEXKPYVMOIPKR-UHFFFAOYSA-N 190.198 2.115 0 50 AEAA biogenic CC(=O)c1cccc(C(C)=O)c1 2029853 VCHOFVSNWYPAEF-UHFFFAOYSA-N 162.188 2.092 0 50 AEAA in-vitro c1cc([C@@H]2CCCCCN2)ccn1 2582650 NBCTZCUNZUISCL-NSHDSACASA-N 176.263 2.286 0 50 AEAA in-vitro CCC(=O)Nc1c(F)cccc1F 16648092 YVKZTGWTZWAUQI-UHFFFAOYSA-N 185.173 2.313 0 50 AEAA Nc1cc(Cl)c(F)cc1F 19615643 IKDJKRZDCUNAAB-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro COC(=O)c1cncc2ccccc12 36466748 GOMAQBGRXCIEBF-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro CCc1cc(CC)nc(Cl)n1 225043208 LCXPMXVDGOYDME-UHFFFAOYSA-N 170.643 2.255 0 50 AEAA in-vitro CC(C)CC(CO)(CO)CC(C)C 1510429 PTRCHMOHGGDNIJ-UHFFFAOYSA-N 188.311 2.050 0 50 AEAA in-vitro CN(C)c1ccccc1Cl 2031384 QDCPXCIPVQJVDD-UHFFFAOYSA-N 155.628 2.406 0 50 AEAA in-vitro c1ccc(CC[C@@H]2CCCN2)cc1 2382429 COZIXZLDDAZRGK-LBPRGKRZSA-N 175.275 2.371 0 50 AEAA in-vitro C[C@H]1CC(=O)c2c(O)ccc(F)c21 4218512 APMLKHHZAUIDJJ-YFKPBYRVSA-N 180.178 2.221 0 50 AEAA in-vitro Cc1ccc2nc(C)cc(N)c2c1 5747569 QWIFPURWTSVNGN-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro O=C(O)C[C@H]1CCOc2ccccc21 20259989 BEALYTAVZUJEOO-MRVPVSSYSA-N 192.214 2.027 0 50 AEAA in-vitro Cc1ccc2c(N)ccnc2c1C 32099422 BWRQKOAAHRMZIV-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro CCOc1cc(C(C)=O)ccc1OC 39283374 VYPAEKCKAWMJED-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA FC(F)(F)c1cccn2ccnc12 39325727 FUTDMHITXUWIRT-UHFFFAOYSA-N 186.136 2.353 0 50 AEAA in-vitro c1c[nH]c(C2CCCC2)n1 49584943 WBENRQNFXWEFLX-UHFFFAOYSA-N 136.198 2.067 0 50 AEAA in-vitro CSc1cc(C)ccc1CN 51581784 TVOUGPNWTKSBAD-UHFFFAOYSA-N 167.277 2.176 0 50 AEAA in-vitro CO[C@@H](C)CNc1ccc(C)cc1 166994595 KQCQFCWTACXPML-JTQLQIEISA-N 179.263 2.442 0 50 AEAA CC(C)[C@H](C)NC(=O)[C@@H]1CC1(C)C 170686655 IUURKKYUHISTFZ-IUCAKERBSA-N 183.295 2.193 0 50 AEAA C[C@H]1c2ccccc2[C@H](C)N1C(N)=O 1875376169 NUIKLLAXQZRJGL-YUMQZZPRSA-N 190.246 2.203 0 50 AEAA CCNCc1cccc(Cl)c1 2507460 KHDVRWXQCOMYKQ-UHFFFAOYSA-N 169.655 2.450 0 50 AEAA in-vitro Cc1cccc(-c2cc(N)on2)c1 3715879 ONTZXIMFRONHNL-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro CC(=O)c1sc(NC2CC2)nc1C 4299147 YRQAYSXJODHILD-UHFFFAOYSA-N 196.275 2.228 0 50 AEAA CC(C)Nc1ccccc1C(=O)O 8703067 OURMOWNIJUVJSE-UHFFFAOYSA-N 179.219 2.205 0 50 AEAA in-vitro Oc1cc(F)c(Cl)c(F)c1 16158244 OEBQPSQPCDHCKT-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro Oc1cccc(Br)c1F 16158469 MEZFCUMYQXLFOV-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro Oc1c(Cl)ccc(F)c1F 39125751 LFTQGYACSLFIRK-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA CCCC(=O)[C@@H]1CC1(C)C 232908695 DEXFTOZMPWWWDE-ZETCQYMHSA-N 140.226 2.402 0 50 AEAA Oc1noc2ccc(Cl)cc12 75895 WIZWHBRFTCYPDN-UHFFFAOYSA-N 169.567 2.187 0 50 AEAA in-vitro CC[C@H](C)[C@H](C(N)=O)c1ccccc1 394080 JZWSIXOLZMBMNT-ONGXEEELSA-N 191.274 2.302 0 50 AEAA Cc1csc(-n2cccc2)n1 1519965 CGBMFOMSDCBXOB-UHFFFAOYSA-N 164.233 2.242 0 50 AEAA in-vitro Cc1ccccc1F 1648277 MMZYCBHLNZVROM-UHFFFAOYSA-N 110.131 2.134 0 50 AEAA COc1cccc(Cl)c1OC 2014171 JVCXXMPHTZGGNV-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA in-vitro CSc1ccc(-c2ccco2)nn1 4357699 JZRBFNZPQHOTKA-UHFFFAOYSA-N 192.243 2.459 0 50 AEAA Fc1cncc(F)c1Br 30678558 GUHHQICCMWFQAY-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro CCc1ccccc1N1CCCC1=O 41204696 UACLURAASKOXRY-UHFFFAOYSA-N 189.258 2.376 0 50 AEAA O=c1ccoc2cc(Cl)ccc12 44604198 JQQABSXUHNBEPB-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA Nc1ccc2cc(O)ccc2c1 1763321 SERBLGFKBWPCJD-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro Cc1ccc(Br)cc1O 12359324 OONJCAWRVJDVBB-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA in-vitro COc1ccc(O)c(C)c1C 21997261 MTCGSLDAATXWFP-UHFFFAOYSA-N 152.193 2.018 0 50 AEAA in-vitro CP(C)CCP(C)C 59447694 ZKWQSBFSGZJNFP-UHFFFAOYSA-N 150.142 2.469 0 50 AEAA in-vitro CC[C@]12C[C@@H]1CCCC2=O 101093409 MXUQYFCVBGRLLS-CBAPKCEASA-N 138.210 2.156 0 50 AEAA COc1ccc2ccccc2c1CO 396124 VBHARLNUEDIKQD-UHFFFAOYSA-N 188.226 2.341 0 50 AEAA in-vitro Nc1ccccc1Br 404305 AOPBDRUWRLBSDB-UHFFFAOYSA-N 172.025 2.031 0 50 AEAA in-vitro CCc1ccc(O[C@@H](C)C(=O)O)cc1 1458774 OSZYRPFCAFFXIF-QMMMGPOBSA-N 194.230 2.101 0 50 AEAA in-vitro CCCC(=O)c1ccc(O)cc1O 1676257 IWADIQGGJLCBRK-UHFFFAOYSA-N 180.203 2.081 0 50 AEAA endogenous,in-man CCCCc1nccnc1C 2575511 IRSIKJPEFMMRHD-UHFFFAOYSA-N 150.225 2.128 0 50 AEAA Brc1cccc2nccn12 8698493 CCOFGVWHMYYDBG-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro CCc1ccccc1NC 20053874 CCYRVFJDASAJTG-UHFFFAOYSA-N 135.210 2.291 0 50 AEAA in-vitro C=Cc1cc2nc(OC)ccc2[nH]1 30678245 VPEKMAJHFMHNEA-UHFFFAOYSA-N 174.203 2.215 0 50 AEAA [C-]#[N+]c1ccccc1OC 95697956 CKDZYTQQIUFJFI-UHFFFAOYSA-N 133.150 2.246 0 50 AEAA in-vitro CC(C)(C)c1cccnc1C(=O)O 144075297 MYWYWSXWJWFNLI-UHFFFAOYSA-N 179.219 2.077 0 50 AEAA Cc1nc2cc(F)c(N)cc2s1 149674040 RZXGPTUMFPEXGU-UHFFFAOYSA-N 182.223 2.326 0 50 AEAA Fc1ccc(Cc2cn[nH]c2)c(F)c1 958647453 JNIODAXEDLXNCI-UHFFFAOYSA-N 194.184 2.279 0 50 AEAA Cc1cc(C)n(-c2ccccc2O)n1 231964 UFLNGSAFJHIAQR-UHFFFAOYSA-N 188.230 2.195 0 50 AEAA CC(C)(C)Br 1586729 RKSOPLXZQNSWAS-UHFFFAOYSA-N 137.020 2.180 0 50 AEAA in-vitro CC(C)CC(=O)c1ccccn1 1691004 ZUDCNFJWSIGUGD-UHFFFAOYSA-N 163.220 2.310 0 50 AEAA in-vitro CC(C)C1CC1 1699376 HPBROFGYTXOJIO-UHFFFAOYSA-N 84.162 2.052 0 50 AEAA Cc1ccc(Cl)cc1CN 2574315 WXDWGQCDPGFBEN-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro Cc1ccc(-c2cc(C=O)no2)cc1 12958136 MYACDOUALUEBHR-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA in-vitro C1=CCN(Cc2ccccc2)CC1 33944945 SIRJFTFGHZXRRZ-UHFFFAOYSA-N 173.259 2.449 0 50 AEAA in-vitro CCn1cnc2ccc(F)c(F)c21 74937769 XAZWKKRGQRHLPL-UHFFFAOYSA-N 182.173 2.334 0 50 AEAA in-vitro C=CC(=O)NC[C@H](C)c1ccsc1 1875366572 YCODKCXNIPFPIQ-QMMMGPOBSA-N 195.287 2.154 0 50 AEAA NCc1csc(-c2ccccc2)n1 158876 PMFCMLGAPHZRTE-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA in-vitro COC(=O)Nc1ccccc1C 396420 DPDBQTJXMGFFQC-UHFFFAOYSA-N 165.192 2.173 0 50 AEAA Nc1cc(-c2ccccc2Cl)[nH]n1 4234691 CCHHJUFHNSRPLT-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro CNc1ccc(Cl)cc1OC 15021246 ACQLZHZETZDZFJ-UHFFFAOYSA-N 171.627 2.390 0 50 AEAA in-vitro O=c1ccc(-c2ccccc2)c[nH]1 44121143 RWFAQYWIBBVEBY-UHFFFAOYSA-N 171.199 2.042 0 50 AEAA Cc1cc(/C=C/C(=O)O)c(F)cc1F 86723257 MWQBSOQWLBJURK-NSCUHMNNSA-N 198.168 2.371 0 50 AEAA Cc1cccc2c(N)nccc12 123724949 FMFBEJKHKJDXAX-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA CCC(=O)OCCOc1ccccc1 1866909 FKTSMIXZGPUSJB-UHFFFAOYSA-N 194.230 2.019 0 50 AEAA Fc1ccc(C[C@H]2CCCNC2)cc1 2555470 WATWKPHWUDHKGA-LLVKDONJSA-N 193.265 2.368 0 50 AEAA in-vitro COC(=O)C1(c2ccccc2)CCC1 15022158 XGGOKJRFMJCJLR-UHFFFAOYSA-N 190.242 2.281 0 50 AEAA CC1(C)CCC[C@H]1[C@H]1CCNC1 86869624 HLACWAFJKNNXJV-UWVGGRQHSA-N 167.296 2.422 0 50 AEAA COc1cc(Cl)ccc1O 395512 FVZQMMMRFNURSH-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro COc1cccc2[nH]ccc12 407091 LUNOXNMCFPFPMO-UHFFFAOYSA-N 147.177 2.177 0 50 AEAA biogenic O=C(O)c1cc(F)c(F)c(Cl)c1 2540167 RRJYBDSJDKWHOS-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro CC1=COC(=O)[C@@H]2[C@@H](C)CC[C@H]12 4098346 ZDKZHVNKFOXMND-NBEYISGCSA-N 166.220 2.109 0 50 AEAA endogenous,in-man CC[C@H](C)[C@H](C)[C@@H](C)O 4578971 LBJWJHMCZHKLQU-BIIVOSGPSA-N 130.231 2.049 0 50 AEAA in-vitro Clc1cccc2[nH]ncc12 5543816 CQTGQYVQJOJQCM-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vivo Oc1ccc2[nH]ccc2c1F 16159015 KYZNICPMZHBROC-UHFFFAOYSA-N 151.140 2.013 0 50 AEAA in-vitro Cc1ccc([C@@H]2CSCCN2)cc1 19772779 NEXJMYXPPQMZCK-NSHDSACASA-N 193.315 2.373 0 50 AEAA in-vitro CC1(C)CCC[C@@H]1[C@H]1CCNC1 86869623 HLACWAFJKNNXJV-VHSXEESVSA-N 167.296 2.422 0 50 AEAA COC(=O)c1ccc2[nH]ccc2c1F 89204429 XMAMXSQVTKMOPG-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA CC[C@H]1CCCCN1[C@H]1CCCNC1 247722550 BRUXPGUKBGQGAT-RYUDHWBXSA-N 196.338 2.003 0 50 AEAA CCCOc1c(F)cc(O)cc1F 261494188 RPSWOVPFQJKBTA-UHFFFAOYSA-N 188.173 2.459 0 50 AEAA CC1CCC2(CC1)CC[C@H](CN)O2 307419395 HTTUXSBCBZUHGG-HSOILSAZSA-N 183.295 2.073 0 50 AEAA c1ccc(C2=NCCn3cccc32)cc1 235950 GLTMWXIOHCIVRT-UHFFFAOYSA-N 196.253 2.339 0 50 AEAA O[C@@H]1CC=CCCC=CCCC[C@H]1O 394387 JLFYUWDLQLQRLO-VXGBXAGGSA-N 196.290 2.175 0 50 AEAA Nc1cc(Cl)cc(Cl)c1N 1508090 YWPGZWRHHRUXEK-UHFFFAOYSA-N 177.034 2.158 0 50 AEAA Oc1cccc(OC(F)(F)F)c1 2390049 UWLJERQTLRORJN-UHFFFAOYSA-N 178.109 2.291 0 50 AEAA in-vitro Cc1ccc([C@@H](C)N)cc1C 2577184 PMUVPGYHXWUERM-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro Nc1cccc2c1CCCC2 3860197 SODWJACROGQSMM-UHFFFAOYSA-N 147.221 2.148 0 50 AEAA CCNCCOc1ccc(Cl)cc1 19094286 INHPFDQLWFMHON-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA Cc1ccc2c(c1C)OCCC2=O 36928537 DGJPNROVDODAIE-UHFFFAOYSA-N 176.215 2.269 0 50 AEAA Clc1ncc2c(n1)CCCC2 39343157 OWQMLYNISASSPM-UHFFFAOYSA-N 168.627 2.009 0 50 AEAA in-vitro O=C(O)c1ccccc1-c1cnco1 84250363 FFTGSVWPWKVLMS-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro OCc1ccc2ccnc(Cl)c2c1 95616424 LBRCGQMPVGLSFL-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA in-vitro CC[C@@H](NC)C(=O)c1cccc(C)c1 95705058 XTCTXCSGKAZSKT-LLVKDONJSA-N 191.274 2.176 0 50 AEAA in-vitro CC(C)[C@@H](C)NC(=O)[C@@H]1CC1(C)C 170686651 IUURKKYUHISTFZ-BDAKNGLRSA-N 183.295 2.193 0 50 AEAA COc1cc(Cl)c(F)cc1N 234917925 QULHJMQJXYTTTA-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA O=c1cc(Nc2ccccc2)cc[nH]1 103104 WFJNDJGLKSAHNS-UHFFFAOYSA-N 186.214 2.119 0 50 AEAA Cc1cc(N)n(C2CCCCC2)n1 209147 QCFRHISLUKNFQV-UHFFFAOYSA-N 179.267 2.279 0 50 AEAA in-vitro Oc1ccc(-c2n[nH]c(=S)o2)cc1 295850 NGBOFOYNPCHKQQ-UHFFFAOYSA-N 194.215 2.105 0 50 AEAA CC(=O)OC[C@@H]1CC=CC[C@H]1C 394051 MRIXAGHIOGSYJY-SCZZXKLOSA-N 168.236 2.152 0 50 AEAA in-vitro CCc1ccccc1NC(=O)N(C)C 396817 YBOQYLOWVWSCAD-UHFFFAOYSA-N 192.262 2.343 0 50 AEAA Oc1ccc(O)c2c1CC=C(Cl)C2 1670111 ZZPSBSRCCYSZFI-UHFFFAOYSA-N 196.633 2.319 0 50 AEAA CCN1C(=O)[C@H](C)C=C(C)C=C1C 1721923 LLSOXXTUUXHDOC-SECBINFHSA-N 179.263 2.335 0 50 AEAA CNCc1cccc(-c2ccncc2)c1 3880943 PXCMPGTVPUZXRO-UHFFFAOYSA-N 198.269 2.468 0 50 AEAA in-vitro C[C@H](Sc1ccccc1)C(=O)O 4200487 SMVCUJHUXYLBIQ-ZETCQYMHSA-N 182.244 2.252 0 50 AEAA c1csc(CN2CCSCC2)c1 19536549 ICBANYDRDPPZDR-UHFFFAOYSA-N 199.344 2.297 0 50 AEAA N[C@@H]1C[C@H]1c1cccc(Cl)c1 21989375 BXWIHRPPNLMSME-DTWKUNHWSA-N 167.639 2.155 0 50 AEAA in-vitro CC(=O)O[C@@H]1C=CCCCCC1 34596527 KJNDNKIKZCRFQW-SNVBAGLBSA-N 168.236 2.438 0 50 AEAA COc1ccc(F)c(N)c1Cl 38529648 QMCMJQAVMDONLJ-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA COCn1ccnc1-c1ccccc1 196415770 RLBPGOXMNMWIHS-UHFFFAOYSA-N 188.230 2.154 0 50 AEAA CC(=O)c1cc(F)ccc1F 1995083 HLAFIZUVVWJAKL-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro O=C(O)c1cccc2cc(O)ccc12 2557977 JCJUKCIXTRWAQY-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA in-vitro O[C@@H]1CC/C=C\CC/C=C/CC[C@H]1O 4786441 BHYILZSOXKSYCF-AXTJXFABSA-N 196.290 2.175 0 50 AEAA c1cc(CN2CCSCC2)cs1 4977470 WCWGZYVEHFZQHX-UHFFFAOYSA-N 199.344 2.297 0 50 AEAA CC(C)(C)OC(=O)Nc1cccnc1 12478469 WKHGDPZRLXDVMJ-UHFFFAOYSA-N 194.234 2.429 0 50 AEAA in-vitro CC(C)(C)[C@H](N)c1ccncc1 52231882 SMLWNQXWIRGFQW-SECBINFHSA-N 164.252 2.128 0 50 AEAA CC(=O)[C@H]1C[C@H]2CC[C@H]1C2 100082287 NDZIFIKZHLSCFR-XHNCKOQMSA-N 138.210 2.012 0 50 AEAA in-vitro c1cncc(-c2ccncc2)c1 113564085 YTEIHWVCQJZNEN-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA CC1(C)OCc2cc(C(=O)O)ccc21 141365810 OOXWVOPFXKNUNZ-UHFFFAOYSA-N 192.214 2.150 0 50 AEAA C1NCC1C[C@@H]1C[C@H]2CC[C@H]1C2 250977032 AWSHQHACXDTKOB-LSJOCFKGSA-N 165.280 2.032 0 50 AEAA CC1(C)CC2(CCC(N)CC2)CO1 685944045 BBPAOGWMHFWQIW-UHFFFAOYSA-N 183.295 2.073 0 50 AEAA Nc1cc(Cl)c(N)cc1Cl 388515 QAYVHDDEMLNVMO-UHFFFAOYSA-N 177.034 2.158 0 50 AEAA in-vitro c1csc([C@@H]2NCCS2)c1 19797582 ULMSGFRYPNGQEL-SSDOTTSWSA-N 171.290 2.083 0 50 AEAA C[C@H]1CNc2ccccc21 19948062 BFQARNDIMKOOQQ-ZETCQYMHSA-N 133.194 2.216 0 50 AEAA in-vitro CC[C@H](N)c1ccccc1OC 20264959 AOUJHJAMITZHPK-VIFPVBQESA-N 165.236 2.105 0 50 AEAA in-vitro O=c1cc(C(F)(F)F)c(Cl)c[nH]1 34169159 XLOATDJHBDFKQP-UHFFFAOYSA-N 197.543 2.047 0 50 AEAA Oc1ccc(O[C@@H]2CCCCO2)cc1 36404734 GFBCWCDNXDKFRH-LLVKDONJSA-N 194.230 2.298 0 50 AEAA biogenic,in-vitro CCc1ccc(Cl)cc1N 39233620 GXMFLLVURQXDPD-UHFFFAOYSA-N 155.628 2.485 0 50 AEAA Cc1ccc2c(n1)[C@@H](C)C2 45069941 QTTLRPGURQHRMD-LURJTMIESA-N 133.194 2.050 0 50 AEAA FC(F)(F)c1cnc(Cl)cn1 66323217 AIEGIFIEQXZBCP-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro COc1cc(O)cc(Cl)c1OC 80629208 IFMKXAWHVGQBMB-UHFFFAOYSA-N 188.610 2.063 0 50 AEAA Cc1cc(F)ccc1N=S=O 96032121 AWHTUIUPHNWQAW-UHFFFAOYSA-N 171.196 2.162 0 50 AEAA CC[C@@H]1Oc2c(OC)cccc2C1=O 113208495 MJVRYIDLDZOWGU-QMMMGPOBSA-N 192.214 2.049 0 50 AEAA CC(C)N(C)[C@@H]1CC(=O)CC[C@H]1C 725361697 OYABZYVIWYHLNR-MWLCHTKSSA-N 183.295 2.084 0 50 AEAA Cc1c(C=O)c2ccccc2n1C 59844 HYGUWHAXRMPCCP-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro CC(=O)Oc1cn(C)c2ccccc12 143037 QSVQMVRTWNDRDT-UHFFFAOYSA-N 189.214 2.104 0 50 AEAA in-vitro OCc1ccc(-c2ccccn2)s1 158561 NDGGWUSDQZLQCA-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA in-vitro CC(C)C(O)(C1CC1)C1CC1 3121780 XWBOMKUVTDUGCZ-UHFFFAOYSA-N 154.253 2.194 0 50 AEAA C[C@H]1CC=CCC1 54962152 FSWCCQWDVGZMRD-ZETCQYMHSA-N 96.173 2.363 0 50 AEAA O=C1CC=C2CC[C@@H]2CC1 101044074 HLCCGJYXWKJIOY-MRVPVSSYSA-N 136.194 2.076 0 50 AEAA O=Cc1nc(Cl)c(Cl)s1 167861834 RJGXURZAPLEJGL-UHFFFAOYSA-N 182.031 2.262 0 50 AEAA C[C@@H]1CCCCN1C[C@H]1CCCCN1 245204222 BUWXMIBPXBQJRP-VXGBXAGGSA-N 196.338 2.003 0 50 AEAA in-vitro Fc1ccc2nc(Cl)ccc2n1 606302343 GDFUGQWIQOZRPI-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA Cc1ccccc1[C@@H](C)C(=O)O 394066 MQHULLOCAJMXJU-MRVPVSSYSA-N 164.204 2.183 0 50 AEAA CC[C@@H](O)c1ccc(F)cc1 394596 CBNKDCZWGZSHNR-SECBINFHSA-N 154.184 2.269 0 50 AEAA in-vitro c1ccc2[nH]c([C@@H]3CCCO3)nc2c1 510216 RMUBMKACPDZZPB-JTQLQIEISA-N 188.230 2.414 0 50 AEAA in-vitro CC/C=C/CC 1699509 ZQDPJFUHLCOCRG-AATRIKPKSA-N 84.162 2.363 0 50 AEAA CC(C)Oc1ccc(N)c(F)c1 2382632 BUPRTGYJYJWLSK-UHFFFAOYSA-N 169.199 2.195 0 50 AEAA in-vitro C=Cc1ccccc1OC(C)=O 2576949 WRPYDXWBHXAKPT-UHFFFAOYSA-N 162.188 2.255 0 50 AEAA in-vitro CC(=O)OCc1cccc(Cl)c1 34408385 XLMVMSDHBQJNTL-UHFFFAOYSA-N 184.622 2.403 0 50 AEAA Cc1c(Cl)ccc(C(=O)O)c1F 34528836 COXKHUZMLXVVTE-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro O=C1[C@H]2C[C@H]3C[C@@H]1C[C@](Cl)(C3)C2 100210683 JPEOUSFBWXVGFX-XYYXLIQBSA-N 184.666 2.373 0 50 AEAA O=C(O)c1cc2c(F)cncc2s1 114337246 HKXMBOHBJLYPJD-UHFFFAOYSA-N 197.190 2.134 0 50 AEAA CC[C@@H]1CCC(=O)[C@H](F)C1 536955937 SZLYDMCYHMLJFI-RNFRBKRXSA-N 144.189 2.104 0 50 AEAA CCOC(=O)CSc1ccccc1 161511 SEDRTXNDGKRHBL-UHFFFAOYSA-N 196.271 2.342 0 50 AEAA in-vitro Cn1ccc(-c2ccccc2)n1 270750 AQQUNJMVAKJGKR-UHFFFAOYSA-N 158.204 2.087 0 50 AEAA in-vitro Cc1cc(O)c2ncccc2c1 1999266 AIBOXZCUYYHFTM-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA CC(=O)c1oc(C)cc1C 2510213 SQWQZVDNBPEROH-UHFFFAOYSA-N 138.166 2.099 0 50 AEAA endogenous,in-man COc1ccc(-c2cc(C)[nH]n2)cc1 3884171 HTQPUPKIHDBCEP-UHFFFAOYSA-N 188.230 2.394 0 50 AEAA in-vitro CC(C)(Oc1ccc(F)cc1)C(=O)O 4204628 PXVNKPIQJZZEMO-UHFFFAOYSA-N 198.193 2.068 0 50 AEAA in-vitro C/C=C/C(=O)OCC/C=C/CC 5761891 KITGYVIOYOCIIE-PTFSRLPTSA-N 168.236 2.462 0 50 AEAA CN[C@]1(C)[C@H]2CC[C@H](C2)C1(C)C 38140872 IMYZQPCYWPFTAG-WCABBAIRSA-N 167.296 2.421 0 50 AEAA world FC(F)(F)c1cc(Cl)[nH]n1 40448060 MOIFODGGQARBFF-UHFFFAOYSA-N 170.521 2.082 0 50 AEAA Cc1nc2ccc(O)c(C)c2o1 169225079 SSBKSZIPPDCYEA-UHFFFAOYSA-N 163.176 2.150 0 50 AEAA Cc1cccc2sc3nncn3c12 2006632 DQJCHOQLCLEDLL-UHFFFAOYSA-N 189.243 2.252 0 50 AEAA endogenous,investigational Nc1ccccc1CCc1ccccn1 2545038 KDAOXFXGTWSXIF-UHFFFAOYSA-N 198.269 2.449 0 50 AEAA in-vitro CC(C)(C)NC[C@H](O)c1ccccc1 5019424 NRVOOKOHYKJCPB-NSHDSACASA-N 193.290 2.108 0 50 AEAA O=C(O)[C@H]1CCCC[C@@H]1C(F)(F)F 12506730 RAGWFGSHOZGADV-WDSKDSINSA-N 196.168 2.440 0 50 AEAA in-vitro CN1CCC(c2ccc(N)cc2)CC1 33487477 BNYVBWBKNDWCQW-UHFFFAOYSA-N 190.290 2.078 0 50 AEAA in-vitro NCc1ccc(C2CC2)cc1 34195883 XHGPNIFDHYUTOE-UHFFFAOYSA-N 147.221 2.023 0 50 AEAA in-vitro Fc1ccc2nc(Cl)ncc2c1 35270035 XYJZACFROUOTDS-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro Cc1ccc2cnc(N)cc2c1 88189816 DBOBOPSSKJMSSY-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro CC(=O)O[C@H]1CCCc2cccnc21 95910885 QTEIQTRPDDPVKV-JTQLQIEISA-N 191.230 2.022 0 50 AEAA Cc1ccc2cccnc2c1CN 238529688 WSJDZOMZYXCRRR-UHFFFAOYSA-N 172.231 2.002 0 50 AEAA CC(C)(C)C(=O)[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2 248300185 ZWZLHVUUCNUVLH-AATLWQCWSA-N 196.290 2.009 0 50 AEAA FC1(F)CC[C@@H]2NCCC[C@@H]2C1 306561231 SLTCUWLWDCLZKB-SFYZADRCSA-N 175.222 2.174 0 50 AEAA CC(=O)c1ccccc1F 157320 QMATYTFXDIWACW-UHFFFAOYSA-N 138.141 2.028 0 50 AEAA in-vitro Clc1cccnc1Br 2525817 GOHBBINNYAWQGO-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro c1ccc(CC[C@H]2CCCN2)cc1 3732341 COZIXZLDDAZRGK-GFCCVEGCSA-N 175.275 2.371 0 50 AEAA in-vitro CC[C@@H](O)c1ccc(C)cc1 4071826 ZBDUWPZEVMGAMD-SNVBAGLBSA-N 150.221 2.438 0 50 AEAA in-vitro Fc1ccc(C2=NCCS2)cc1 33638107 XPSSLMFXRUOVPF-UHFFFAOYSA-N 181.235 2.319 0 50 AEAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(N)=O 141471083 FINKDHKJINNQQW-KXUCPTDWSA-N 183.295 2.180 0 50 AEAA C[C@@H](N)c1cc(C(C)(C)C)ccn1 238417899 VEPUMDDXHDMPBN-MRVPVSSYSA-N 178.279 2.399 0 50 AEAA CC(C)(C)CNCc1ccns1 404508765 OFDZSOSDZTTXPH-UHFFFAOYSA-N 184.308 2.279 0 50 AEAA CCCCNC(=O)Cc1ccccc1 1687393 JQZKYZUXIWDPAD-UHFFFAOYSA-N 191.274 2.145 0 50 AEAA Oc1cccc(N2CCCCC2)c1 2510274 YNLRDTBLEOQPQL-UHFFFAOYSA-N 177.247 2.383 0 50 AEAA in-vitro O=C(O)C1CCCCCC1 4102331 VZFUCHSFHOYXIS-UHFFFAOYSA-N 142.198 2.041 0 50 AEAA in-vitro CC(C)CNCc1cccs1 5817305 YRXXZEKTOKFSKA-UHFFFAOYSA-N 169.293 2.494 0 50 AEAA NCCCOc1cccc(Cl)c1 16124134 KZQPDVZJHZMSKO-UHFFFAOYSA-N 185.654 2.068 0 50 AEAA in-vitro CC1(CCCC(=O)O)CC1 33358745 UWANZNIJWFYBDY-UHFFFAOYSA-N 142.198 2.041 0 50 AEAA Cc1c(Cl)ccc(C=O)c1N 130195411 PYDVUEPOGCRUGF-UHFFFAOYSA-N 169.611 2.043 0 50 AEAA CCN(CC)Cc1cccc(C)n1 138098218 KLYJUPGQIQTMNU-UHFFFAOYSA-N 178.279 2.232 0 50 AEAA O[C@@H]1C[C@H]2C[C@H]3[C@H]4CC[C@@H](C4)[C@]31C2 257357749 PROFNVHSYXPIAO-AYAQEJOPSA-N 178.275 2.194 0 50 AEAA CCOc1ccc(C(C)=O)cc1 159744 YJFNFQHMQJCPRG-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA in-vitro Clc1ccc2nsnc2c1 168246 VRNJWKISMWDTAY-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA in-vitro Cc1ccc(Br)cc1N 403348 RXQNKKRGJJRMKD-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro CC1=N/C(=C\c2cccs2)C(=O)O1 1637128 FNIJNQKPASQIFL-YVMONPNESA-N 193.227 2.064 0 50 AEAA in-vitro CC[C@H](C(C)=O)C(C)C 1690978 KNCSWJHMGRXEDN-QMMMGPOBSA-N 128.215 2.258 0 50 AEAA in-vitro Cc1ccc2ncc(O)cc2c1 13234430 BSNXPXPWIJKKDH-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA O=Cc1c(F)cccc1OC(F)F 47203348 QILUBEGQUQUXDW-UHFFFAOYSA-N 190.120 2.240 0 50 AEAA in-vitro CC1(CC(=O)N[C@H]2CC[C@H](F)C2)CC1 335957825 YUDNGZLBBZQOJD-IUCAKERBSA-N 199.269 2.183 0 50 AEAA O=C(O)[C@@H]1CCC[C@@H]2C[C@@H]2CC1 536953090 UBZUPTPVECHPTR-HLTSFMKQSA-N 168.236 2.287 0 50 AEAA CC(C)OC(=O)Nc1ccncc1 406303 RZMOVEMVGHXIBW-UHFFFAOYSA-N 180.207 2.039 0 50 AEAA CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 967533 DTGKSKDOIYIVQL-QXFUBDJGSA-N 154.253 2.194 0 50 AEAA endogenous,in-man COc1ccccc1-c1nnc(C)o1 1507687 YMOMPHBKCXYTLE-UHFFFAOYSA-N 190.202 2.054 0 50 AEAA COC(=O)/C=C/c1ccc(C)cc1 2565641 WLJBRXRCJNSDHT-BQYQJAHWSA-N 176.215 2.181 0 50 AEAA biogenic COc1cccc(C(F)(F)F)n1 38537564 VBEYJZVICNLLDA-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA in-vitro CNC(=O)Oc1cccc(C)c1C 59899214 NGTKZTOGMAOTRP-UHFFFAOYSA-N 179.219 2.022 0 50 AEAA C[C@@H](CO)c1c[nH]c2ccccc12 137549533 BQJNIKZTDTZGFT-QMMMGPOBSA-N 175.231 2.264 0 50 AEAA N[C@H]1CCC2(CCCC2)C1 257997077 LKYKLTYURHMHGS-QMMMGPOBSA-N 139.242 2.058 0 50 AEAA CNc1ccc(C(F)(F)F)cc1N 112270 KWYSQBACVABOFL-UHFFFAOYSA-N 190.168 2.329 0 50 AEAA in-vitro CCOc1cccc(Cl)n1 394677 AMSLPXHLKHZWBJ-UHFFFAOYSA-N 157.600 2.134 0 50 AEAA in-vitro CCOC(=O)Oc1ccccc1 409875 YCNSGSUGQPDYTK-UHFFFAOYSA-N 166.176 2.222 0 50 AEAA CCCc1cnc(Cl)nc1 2569879 WVPHBBSAPVBUGZ-UHFFFAOYSA-N 156.616 2.083 0 50 AEAA in-vitro CCCCSc1ncc(C=O)cn1 8730883 YCJOTWCAJTZPNS-UHFFFAOYSA-N 196.275 2.181 0 50 AEAA in-vitro CC1CCC([C@@H](C)O)CC1 31319331 KAUADGCMTGZSPE-QJAFJHJLSA-N 142.242 2.194 0 50 AEAA CC1=C(CO)[C@@H](C(C)C)CC1 39257014 GUBQTGARQVDTNN-SECBINFHSA-N 154.253 2.361 0 50 AEAA Oc1cnc(Cl)c(C(F)(F)F)c1 95763669 YPZNWJDFGOYBMM-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA OCC1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 100225668 NJKIJYKRBHGRME-UKKRHICBSA-N 166.264 2.051 0 50 AEAA in-vitro CC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1CC2 169748257 QPPGEPODNBLBTG-BBBLOLIVSA-N 150.221 2.178 0 50 AEAA C[C@@H]1CCO[C@@H]([C@@H]2CC=CCC2)O1 216278590 ZDSGJKVTZYQEGZ-GMTAPVOTSA-N 182.263 2.494 0 50 AEAA CNCc1ccc(Cl)cc1 161985 LMBUJNXYGGNSAH-UHFFFAOYSA-N 155.628 2.059 0 50 AEAA in-vitro CCc1ccc(OC(C)=O)cc1 396586 ANMYMLIUCWWISO-UHFFFAOYSA-N 164.204 2.174 0 50 AEAA Fc1cc(F)c2[nH]ccc2c1 2572575 WZPOGQRJXZGSMH-UHFFFAOYSA-N 153.131 2.446 0 50 AEAA in-vitro COc1cccc2ccoc12 2574336 QPLLPLLBBSWRTM-UHFFFAOYSA-N 148.161 2.441 0 50 AEAA in-vitro C1=C(c2cccs2)CCNC1 19835044 OSTAYIPXDDGKDP-UHFFFAOYSA-N 165.261 2.125 0 50 AEAA in-vitro Cc1cc2nccc(N)c2cc1C 32099409 RVSUQWRJJVMGPB-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro COc1ccc(Cl)c(Cl)n1 33607232 PCVPVMZNHMYIDP-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA CCc1n[nH]c(-c2ccsc2)c1N 35934996 ZCQRWXMKLNFBST-UHFFFAOYSA-N 193.275 2.283 0 50 AEAA in-vitro C[S@](=N)(=O)c1ccc(Cl)cc1 39233506 XSKJSJPUIQNRSQ-NSHDSACASA-N 189.667 2.375 0 50 AEAA Cc1ccc(C)c(Cl)n1 39239447 XUBFMNFNLIDSCP-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA in-vitro CC(=O)c1cccc2sc(N)nc12 79428017 BZHCBYYYUJJSGG-UHFFFAOYSA-N 192.243 2.081 0 50 AEAA CC(C)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N 100231739 SHXVJSFOJHMEEQ-XKNYDFJKSA-N 153.269 2.016 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@H]1C[C@H]21 100679004 OEHUSLVNUHYNLQ-APPZFPTMSA-N 145.205 2.216 0 50 AEAA C[C@H]1c2cc(C(=O)O)ccc2O[C@@H]1C 950756028 BXPPKRXIAURYRK-RNFRBKRXSA-N 192.214 2.269 0 50 AEAA CSc1nnc(-c2ccccc2)o1 271850 JVTKECPNVZDYJL-UHFFFAOYSA-N 192.243 2.459 0 50 AEAA FC(F)(F)c1cc(C2CC2)n[nH]1 4243689 SUCMXFIPSVVVQE-UHFFFAOYSA-N 176.141 2.306 0 50 AEAA in-vitro CCCCN1CCSC1=S 5328723 RQXCKYSIQYXLQA-UHFFFAOYSA-N 175.322 2.120 0 50 AEAA Nc1c2c(cc3c1CCC3)CCC2 22060161 WVCORPDIFAZDQV-UHFFFAOYSA-N 173.259 2.246 0 50 AEAA in-vitro COC(=O)c1cc(Cl)c(Cl)[nH]1 35940121 QDFVSOPGBXZRSC-UHFFFAOYSA-N 194.017 2.108 0 50 AEAA CC(=O)N1CCc2cc(Cl)ccc21 37632705 KNBHLYGLPSDIFZ-UHFFFAOYSA-N 195.649 2.249 0 50 AEAA FC(F)Oc1ccc2cn[nH]c2c1 217787633 PVYHGIUXZPBCKB-UHFFFAOYSA-N 184.145 2.164 0 50 AEAA C[C@H]1C[C@@H](C)C[C@H](C(=O)O)C1 238495043 IBKKIFZBAGGCTR-JIGDXULJSA-N 156.225 2.143 0 50 AEAA in-vitro C[C@H]1CNCc2cc(Cl)ccc2O1 299796529 OZDBYDVGYMLIJT-ZETCQYMHSA-N 197.665 2.211 0 50 AEAA Clc1noc2ccccc12 161921 INWUFXPCLZRSBH-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro CC[C@@H](CN)c1ccccc1 1598924 PLWALTDUYKDGRF-VIFPVBQESA-N 149.237 2.139 0 50 AEAA in-vitro Cc1cccc([C@@H]2CCCNC2)c1 2577382 OHFNOQQJKQDEOT-GFCCVEGCSA-N 175.275 2.462 0 50 AEAA in-vitro Nc1ccc(-c2nccs2)cc1 3888599 ZGOFHPZQYOXFCP-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro Cc1ccc(N=S=O)cc1 4887720 KLHMRBYLBVCGDT-UHFFFAOYSA-N 153.206 2.023 0 50 AEAA NCc1ccccc1-c1ccco1 12370320 KUTREPQQCILHIM-UHFFFAOYSA-N 173.215 2.405 0 50 AEAA in-vitro Cc1cc(N)cc(Cl)c1 39234707 XUZCJDBXXYJXDD-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro COc1cc(F)cc2ncccc12 238354574 ZMKZIATVLZFCOQ-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA O=C(O)/C=C/C=C/c1ccccc1 1577023 FEIQOMCWGDNMHM-KBXRYBNXSA-N 174.199 2.341 0 50 AEAA biogenic,in-vitro COc1ccc(CCCCO)cc1 1726122 ONIBHZIXCLTLNO-UHFFFAOYSA-N 180.247 2.010 0 50 AEAA in-vitro Cc1ccc(Br)c(F)n1 2384010 ZFXJNYKHLITMJY-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro COc1ccc(-c2ccno2)cc1 2578087 KKDKBSQRNCPFCM-UHFFFAOYSA-N 175.187 2.350 0 50 AEAA in-vitro N[C@H](c1cccs1)C1CC1 3739109 AAQQXHHWWFZBRH-QMMMGPOBSA-N 153.250 2.158 0 50 AEAA in-vitro C[C@H]1Cc2ccccc2O1 4787548 BWCJVGMZEQDOMY-ZETCQYMHSA-N 134.178 2.010 0 50 AEAA c1cc(CNC2CC2)cs1 7525060 ZRAZEIFZGQCHCF-UHFFFAOYSA-N 153.250 2.000 0 50 AEAA in-vitro CCCc1ncc(Br)[nH]1 59270620 QXVQJTAEJKKNGJ-UHFFFAOYSA-N 189.056 2.125 0 50 AEAA in-vitro CCOc1cccc(C(F)(F)F)n1 65337463 IACREWBZLSNFOP-UHFFFAOYSA-N 191.152 2.499 0 50 AEAA in-vitro CC1(C)C(=O)O[C@H]2CCCC[C@H]21 71773254 UDPKLAUFIVDXJR-SFYZADRCSA-N 168.236 2.128 0 50 AEAA C[C@@H](O)c1csc(Cl)c1 95629930 XROBASKSBLIYFH-SCSAIBSYSA-N 162.641 2.455 0 50 AEAA in-vitro Fc1cccnc1S[C@H]1CCOC1 334659429 ALUVSRXYFLOYAH-ZETCQYMHSA-N 199.250 2.102 0 50 AEAA COC(=O)[P@@](C)(=O)OCC(C)C 3175837 YBRRFYZRNKTAMY-LBPRGKRZSA-N 194.167 2.333 0 50 AEAA C[C@H]1CCc2cc(C=O)ccc2N1C 3883025 NKTNJOWUMHXQDA-VIFPVBQESA-N 189.258 2.270 0 50 AEAA CSc1ccc(C[C@H](C)N)cc1 6021007 OLEWMKVPSUCNLG-QMMMGPOBSA-N 181.304 2.298 0 50 AEAA in-vivo Cc1cccc(-c2[nH]ncc2C=O)c1 8306772 DMYBJXNQJAEREE-UHFFFAOYSA-N 186.214 2.198 0 50 AEAA Nc1cc(Cl)c(O)cc1Cl 22114241 RVLKXVCJBJCTCE-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro CCc1ccc(OC)c(C=O)c1 38760074 FPVAAACXONVFMQ-UHFFFAOYSA-N 164.204 2.070 0 50 AEAA Cc1ccc2c(c1)CCC[C@@H]2N 107159655 RVYMOWKHMXUHRS-NSHDSACASA-N 161.248 2.331 0 50 AEAA COc1ccc2sc(F)nc2c1 238386323 YAIXZZARBRILEO-UHFFFAOYSA-N 183.207 2.444 0 50 AEAA C[C@@]1(C(=O)O)[C@@H]2c3ccccc3C[C@H]21 238852534 GLJUOVMZDLCEIZ-FOGDFJRCSA-N 188.226 2.047 0 50 AEAA in-vitro COC[C@@H](C)NCc1ccccc1C 293155 IBQJRTAAPFIEHG-LLVKDONJSA-N 193.290 2.120 0 50 AEAA in-vitro O=C1CCSc2ccccc21 388137 CVQSWZMJOGOPAV-UHFFFAOYSA-N 164.229 2.365 0 50 AEAA in-vitro Oc1ccc(F)cc1Br 409324 MEYRABVEYCFHHB-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro Nc1nc(-c2cccc(O)c2)cs1 1415049 DSTSMWRMFXIWCT-UHFFFAOYSA-N 192.243 2.098 0 50 AEAA in-vitro CCCCCC[C@@H](C)N 1707936 HBXNJMZWGSCKPW-MRVPVSSYSA-N 129.247 2.304 0 50 AEAA Fc1cc(F)cc(C2CCNCC2)c1 2512983 YTQCWZFTGGZZDZ-UHFFFAOYSA-N 197.228 2.432 0 50 AEAA in-vitro Nc1ncccc1NCc1ccccc1 10339550 MUKAGFLFIMVSQN-UHFFFAOYSA-N 199.257 2.276 0 50 AEAA in-vivo Cc1cc(N=O)cc(C)c1O 12410071 JLGGFXVVFUIJBA-UHFFFAOYSA-N 151.165 2.407 0 50 AEAA COC(=O)c1ccc(Cl)cc1C 22013230 GWJVBTHDUYTGLK-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro Nc1noc2cc(Cl)ccc12 40449376 VUMFEESWELAKKV-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro C[C@H]1CCNc2c(C(=O)O)cccc21 70641676 YPHSTQBSRIRNQJ-ZETCQYMHSA-N 191.230 2.304 0 50 AEAA in-vitro O=C(c1ccc(F)cc1)c1ncco1 75872231 MZUVMBGDHXJAKO-UHFFFAOYSA-N 191.161 2.045 0 50 AEAA COC(=O)c1ccc(C2CCC2)nc1 259876287 UTAYEUMKUJOTJL-UHFFFAOYSA-N 191.230 2.136 0 50 AEAA CC[C@H](C)C(=O)CC(=O)c1ccco1 388702130 ODRBPNKIPSNTRF-QMMMGPOBSA-N 194.230 2.468 0 50 AEAA COc1cc(C)c(O)c(C)c1 1716987 UCHRDYUBDZOFBJ-UHFFFAOYSA-N 152.193 2.018 0 50 AEAA CCCC[C@@H](CC)COCCO 2039455 OHJYHAOODFPJOD-SNVBAGLBSA-N 174.284 2.212 0 50 AEAA CSCCc1[nH]c(=S)[nH]c1C 3165398 KOPLBFKQCNATFA-UHFFFAOYSA-N 188.321 2.286 0 50 AEAA O[C@H]1CCCc2ccccc21 3860967 JAAJQSRLGAYGKZ-JTQLQIEISA-N 148.205 2.056 0 50 AEAA CC(C)Sc1ccccc1C(N)=O 8049209 ULIHDXOHLKYEON-UHFFFAOYSA-N 195.287 2.286 0 50 AEAA c1ccc2c(c1)CCN[C@@H]2C1CC1 11597105 KFPVVOFDTSXFCU-GFCCVEGCSA-N 173.259 2.283 0 50 AEAA Fc1cccc(S)c1F 39088266 QYTSIBBNZWTHMZ-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA CCOC(=O)NC[C@]1(C)C=C(C)CC1 45070431 JYZLBHNVMRVZTM-NSHDSACASA-N 197.278 2.479 0 50 AEAA Fc1cnc2c(Cl)ccnc2c1 139905675 KPGOCWZYBVYGLF-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro COC(=O)c1c(C)sc(C)c1C#N 149717431 BYTVMUUQDRVTSL-UHFFFAOYSA-N 195.243 2.023 0 50 AEAA CC[C@H](C)Cc1csc(N)n1 149824473 QMEMJQCZBZMQIS-LURJTMIESA-N 170.281 2.314 0 50 AEAA CCc1cc(F)cc(C(=O)O)c1 213921826 UACPZQPRJQGCSD-UHFFFAOYSA-N 168.167 2.086 0 50 AEAA C[C@@H]1Oc2ccc(C=O)cc2[C@@H]1C 950757437 CYRJABLGGCXXSD-SFYZADRCSA-N 176.215 2.384 0 50 AEAA CCCc1ccccc1N 2039219 WKURVXXDGMYSDP-UHFFFAOYSA-N 135.210 2.221 0 50 AEAA in-vivo Cc1ccc(C=O)c2cccnc12 49584773 QQTHKBNASKENCJ-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA in-vitro CCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 244420927 YTMWTOGBJVLCHE-NAKRPEOUSA-N 195.306 2.337 0 50 AEAA CC(=O)[C@@H]1COc2ccc(C)cc2C1 675063840 PUNMCHWGNYZPNI-NSHDSACASA-N 190.242 2.135 0 50 AEAA Nc1cc(-c2ccccc2)nn1C1CC1 686594778 LFUNETDWDOQMRY-UHFFFAOYSA-N 199.257 2.467 0 50 AEAA FC(F)(F)c1ccc(S)nc1 77861 YFSCXLSUZZXNHW-UHFFFAOYSA-N 179.166 2.389 0 50 AEAA in-vitro Cc1cc2nc[nH]c2cc1C 388593 LJUQGASMPRMWIW-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA endogenous,in-man O=C(O)c1cc(F)c(Cl)cc1F 396125 PEPCYJSDHYMIFN-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro CCOC(=O)c1cc2c([nH]1)CCCC2 5188289 LOSQSLWRXZTVTF-UHFFFAOYSA-N 193.246 2.070 0 50 AEAA in-vitro CC(C)CNCc1ccco1 6883668 ZKSHFBNCIZSCPU-UHFFFAOYSA-N 153.225 2.025 0 50 AEAA in-vitro CCOc1ncccc1C(F)(F)F 71254778 KBQUVTHKBOALAV-UHFFFAOYSA-N 191.152 2.499 0 50 AEAA in-vitro COc1cc2nccc(Cl)c2cn1 91301426 JOXFTPKSSCWINI-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro COC1=N[C@H]2C=CC=C[C@H]1C(C)=C2 104278367 BCBLVHGAUUJDKB-UWVGGRQHSA-N 175.231 2.102 0 50 AEAA CO[C@@H]1CC(=O)CCC12CCCC2 725359006 BSOSTQIEWOUWMJ-SNVBAGLBSA-N 182.263 2.315 0 50 AEAA CSc1cccs1 160928 ZLSMPEVZXWDWEK-UHFFFAOYSA-N 130.237 2.470 0 50 AEAA in-vitro Nc1cc(F)cc(Cl)c1 732130 LPIFAHAICWJMRR-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA in-vitro O=Cc1cc2ccccc2cc1O 1763323 QCUNDLUTTXSPFM-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA in-vitro Cc1ccc(-c2cc(N)no2)cc1 4234611 BYGXGLCNHQZMBR-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA N[C@@H](c1ccccc1)c1cccnc1 4413657 XDYKWHGBZMOSDC-LBPRGKRZSA-N 184.242 2.130 0 50 AEAA in-vitro Nc1ncc(-c2ccc(F)cc2)o1 15444451 AARATJSBAGJVSR-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA FC(F)(F)CNCc1ccccc1 19807542 VESAIDYCLWTAAV-UHFFFAOYSA-N 189.180 2.339 0 50 AEAA in-vitro CN(C)c1cc(Cl)nc(Cl)c1 21990786 ICCXLXKIEYEONV-UHFFFAOYSA-N 191.061 2.454 0 50 AEAA CC(C)(C)OC(=O)c1cccc(O)c1 75596061 XAOVNTXDHGDNBG-UHFFFAOYSA-N 194.230 2.348 0 50 AEAA Oc1ccc2ncc(F)cc2c1 91692900 WUAYWIYDQAWNFI-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA CC(C)Oc1ncc(Cl)cc1O 261493516 CPHAJYZBZKKYKP-UHFFFAOYSA-N 187.626 2.228 0 50 AEAA in-vitro Cc1nnc(C)c2c(C)oc(C)c12 54456 FHWIRZSZGLSNGY-UHFFFAOYSA-N 176.219 2.456 0 50 AEAA CC(C)O[C@@H]1OC(=O)c2ccccc21 397129 BOOHLBQYHYVQAL-LLVKDONJSA-N 192.214 2.281 0 50 AEAA COc1ccc(OCCSC)cc1 2167502 OVMNHXBDKQWNRI-UHFFFAOYSA-N 198.287 2.437 0 50 AEAA OCc1ccccc1N1CCCCC1 2563835 XWFXVEQCVPXALT-UHFFFAOYSA-N 191.274 2.169 0 50 AEAA in-vitro c1ccc2c(c1)CC1(CCNCC1)C2 2577425 AJOICBZPOILCTP-UHFFFAOYSA-N 187.286 2.155 0 50 AEAA in-vitro Oc1ccc2c(c1)CCCC2 3861315 UMKXSOXZAXIOPJ-UHFFFAOYSA-N 148.205 2.271 0 50 AEAA in-vitro CC(=O)c1ccc2ncccc2c1 13283419 GBYIZWZRYFGYDE-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro CCc1cccc(F)c1 81915250 ZEWGMOQWTWMZMZ-UHFFFAOYSA-N 124.158 2.388 0 50 AEAA O=C(O)[C@H](Cl)[C@H]1C[C@H]2CC[C@H]1C2 100811968 ZPMDCMFQFOOYLS-DKXJUACHSA-N 188.654 2.115 0 50 AEAA Cc1ccccc1-c1cnn2c1NCC2 707649618 GQOYBJWACKFNFZ-UHFFFAOYSA-N 199.257 2.284 0 50 AEAA O=C(O)C12CCCC(CCC1)C2 390881 VGQJCBJXYSHVQD-UHFFFAOYSA-N 168.236 2.432 0 50 AEAA CNC(=O)Oc1ccc(SC)cc1 399595 YOTYFRXWCPGNJX-UHFFFAOYSA-N 197.259 2.127 0 50 AEAA C=COCCCCOC=C 1676253 MWZJGRDWJVHRDV-UHFFFAOYSA-N 142.198 2.087 0 50 AEAA O=C1CC[C@H](c2ccccc2)CCO1 25724063 BCVOCJHUBCSGHB-NSHDSACASA-N 190.242 2.497 0 50 AEAA C[C@@H](N)Cc1ccc2ccoc2c1 33961825 FQDAMYLMQQKPRX-MRVPVSSYSA-N 175.231 2.323 0 50 AEAA in-vitro O=C1CCc2c[nH]c3cccc(c23)N1 39216189 DDTHVHKLVPKXGX-UHFFFAOYSA-N 186.214 2.053 0 50 AEAA CNc1cccc(C(F)(F)F)n1 44271193 FOAUSALTDRHMLA-UHFFFAOYSA-N 176.141 2.142 0 50 AEAA in-vitro Brc1nccn2cccc12 147838082 LQXJPZURIDWQCD-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA C[Si](C)(C)c1ccc(F)cc1 169876666 VZKFVPRKXHZBQO-UHFFFAOYSA-N 168.287 2.371 0 50 AEAA in-vitro CCOC(=O)/C=C/Cc1ccccc1 1716801 LYZBCBTUPJJIKA-UXBLZVDNSA-N 190.242 2.348 0 50 AEAA in-vitro CC(=O)OCCSc1ccccc1 3080814 QHOGNNXLGUVURK-UHFFFAOYSA-N 196.271 2.342 0 50 AEAA c1ccc2oc([C@@H]3CCCN3)nc2c1 4205328 XKEVDZMTMKDMAT-VIFPVBQESA-N 188.230 2.252 0 50 AEAA c1ccc(-n2nnc3ccccc32)cc1 5948185 ZBJLUVHQIPUCPM-UHFFFAOYSA-N 195.225 2.421 0 50 AEAA in-vitro Cc1n[nH]c(N)c1-c1ccccc1F 14001653 DBLMUOAMKGTCOO-UHFFFAOYSA-N 191.209 2.106 0 50 AEAA Cc1cccc(C)c1[C@H](C)N 39952068 DBGFBJSZKVHNAC-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro O=C(O)c1ccsc1C(F)F 143225674 BFMDXJOTIDRJCC-UHFFFAOYSA-N 178.159 2.384 0 50 AEAA Cc1nc(N)sc1CC(C)C 166960582 JCVXQWVLGLATLM-UHFFFAOYSA-N 170.281 2.232 0 50 AEAA Nc1cncc2c(Cl)cccc12 219522997 XOYPXBDIHGQDKV-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro OCc1cc(Cl)ccc1Cl 406913 LCEIGNVIDJNUGF-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA in-vitro COC(=O)c1cc(C)c(N)c(Cl)c1 2243829 SDBXHTMFAXKDML-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA in-vitro CCCN1CCCC[C@H]1C 15781588 MRVKZWJOSLLFML-SECBINFHSA-N 141.258 2.271 0 50 AEAA CC(C)Nc1ccccc1N 20381505 NUANSJJRMWHEHS-UHFFFAOYSA-N 150.225 2.089 0 50 AEAA in-vitro CC(C)Oc1ccc(O)cc1F 82587694 NERHFNAYORHTES-UHFFFAOYSA-N 170.183 2.319 0 50 AEAA C1=CC[C@@]23COC[C@@]2(C1)CSC3 100971972 CRVXCDTWSYNGMU-UWVGGRQHSA-N 182.288 2.086 0 50 AEAA Cc1nc(C)c(-c2cnn(C)c2)s1 685939984 QXTPFZBRPSOCSR-UHFFFAOYSA-N 193.275 2.160 0 50 AEAA C[C@H](SCc1ccccc1)C(=O)O 136475 QKHQITUHYKZKJI-QMMMGPOBSA-N 196.271 2.393 0 50 AEAA in-vitro Clc1ncnc2sccc12 160054 NZCRUBBNZGVREM-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA in-vitro Cc1cccc2c(C=O)c[nH]c12 1592423 KTUFZHVVJBHGKZ-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA in-vitro COc1c(C)cccc1C 1691296 GFNZJAUVJCGWLW-UHFFFAOYSA-N 136.194 2.312 0 50 AEAA in-vitro Nc1cccc(-c2ccncc2)c1 3880909 BDSBSHZVSVKIHM-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA CC[C@H](O)c1ccc(C)cc1 4071825 ZBDUWPZEVMGAMD-JTQLQIEISA-N 150.221 2.438 0 50 AEAA in-vitro CC(C)c1ccncc1 8294971 FRGXNJWEDDQLFH-UHFFFAOYSA-N 121.183 2.205 0 50 AEAA in-vitro COc1ccccc1/C=C(\C)C(=O)O 12410316 JKCOQORKEFKVAF-BQYQJAHWSA-N 192.214 2.183 0 50 AEAA in-vitro CC(=O)c1cnc2ccoc2c1 39961373 IYGXFOJTFQFSMM-UHFFFAOYSA-N 161.160 2.030 0 50 AEAA in-vitro CCC(=O)NC(C(C)C)C(C)C 71754882 GHFLZYVQNZJHDO-UHFFFAOYSA-N 171.284 2.193 0 50 AEAA [N-]=[N+]=N[C@@H]1CCC=CCC[C@@H]1O 144278445 XVSMHEMDSKGCNZ-SFYZADRCSA-N 167.212 2.156 0 50 AEAA NCC1(C(F)F)CC2(CCC2)C1 1857778902 PAOOEWCNMYPKFB-UHFFFAOYSA-N 175.222 2.161 0 50 AEAA Nc1nc(Cl)c(Cl)c(Cl)n1 1595609 PQUTUCGOBIRQIH-UHFFFAOYSA-N 198.440 2.019 0 50 AEAA COc1ccc(/C=C/C(=O)O)c(C)c1 2385074 HVNASBISFFIKCQ-GQCTYLIASA-N 192.214 2.101 0 50 AEAA NCc1cccc(OC(F)(F)F)c1 4290191 TUPUHSXMDIWJQT-UHFFFAOYSA-N 191.152 2.044 0 50 AEAA in-vitro COc1ccc2c(c1)[C@H](C)C(=O)CC2 34480215 DYIWPPSNJSVFED-QMMMGPOBSA-N 190.242 2.314 0 50 AEAA in-vitro CNc1cc(Cl)ccc1C(=O)O 39243637 AIKBBXVMNYCRDO-UHFFFAOYSA-N 185.610 2.080 0 50 AEAA in-vitro COc1cccc2oc(C)nc12 196259242 NCSILNBMCGMRHU-UHFFFAOYSA-N 163.176 2.145 0 50 AEAA CC[C@@H]1C[C@H](O)[C@@H](C)[C@H](C)S1 252370371 XRMIWNBIATYIHB-MAUMQABQSA-N 174.309 2.287 0 50 AEAA c1csc(-c2nccs2)n1 334482 SMSLWFZHCONMGQ-UHFFFAOYSA-N 168.246 2.267 0 50 AEAA CCCC(=O)OCc1ccco1 1668231 IXISGRHWGVGCAK-UHFFFAOYSA-N 168.192 2.123 0 50 AEAA endogenous,in-man CCCCCC(=O)SC 1841229 AKGAHYLJHAOPKQ-UHFFFAOYSA-N 146.255 2.456 0 50 AEAA endogenous,in-man Cc1ccc(C(=O)O)c(Cl)c1 2243471 MYJUBDJLKREUGU-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro O=C(O)c1c(F)ccc(F)c1Cl 2382092 COWJYTLVSFKOPM-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro N[C@@H]1CCC[C@H](C(F)(F)F)C1 8728672 FFCACAFKNHPVNI-NTSWFWBYSA-N 167.174 2.066 0 50 AEAA in-vitro CCOC(=O)c1ccc(Cl)c(N)c1 20302528 PZWBBVLRCWNTDT-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA Nc1cnc2ccc(Cl)cc2c1 33464499 WYZRXBMUTJXYLD-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Nc1cccc2cnc(Cl)cc12 39119824 ZITUQCQEDBPHMJ-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCc1[nH]c(N)nc1-c1ccccc1 85279339 ZTELEOJSIABHFF-UHFFFAOYSA-N 187.246 2.221 0 50 AEAA COc1cccc2c1C1(CC1)CN2 96028813 MYUFPLMFHJOOLV-UHFFFAOYSA-N 175.231 2.152 0 50 AEAA in-vitro Cc1cc2oc(N)nc2cc1Cl 169726174 QYGAASCFAOZYHJ-UHFFFAOYSA-N 182.610 2.372 0 50 AEAA CCc1cc(OC)cc(OC)c1C=O 238338526 SFMQOKXXQSBTDL-UHFFFAOYSA-N 194.230 2.079 0 50 AEAA CC1=C(C)C[C@@](C)(N)CC1 685944728 XPMBYCYLGZQKSS-VIFPVBQESA-N 139.242 2.224 0 50 AEAA Cc1ccc(C=O)cc1OC(F)F 950757551 SQQMARRCBSVGJV-UHFFFAOYSA-N 186.157 2.409 0 50 AEAA O=C(O)c1ccc(Cl)cc1 156865 XRHGYUZYPHTUJZ-UHFFFAOYSA-N 156.568 2.038 0 50 AEAA in-vivo Cc1ccc(C)c(C(=O)NC(C)C)c1 514762 SUXNJKAPDNKBJJ-UHFFFAOYSA-N 191.274 2.442 0 50 AEAA O=Cc1sc(Cl)nc1Cl 1403402 CFEKBKCGPASOFI-UHFFFAOYSA-N 182.031 2.262 0 50 AEAA in-vitro Cc1cnc(Cl)nc1Cl 1670097 DQXNTSXKIUZJJS-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro CC(C)CNc1ccccc1C(=O)O 8703081 AUXAEDNEZJCEJL-UHFFFAOYSA-N 193.246 2.453 0 50 AEAA in-vitro Cc1nc2cc(C)c(N)cc2s1 45235821 XZAPDJQMAHDLBL-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA CNc1ccnc(C2CC2)c1 95631024 SOWQIDSDIIOJIK-UHFFFAOYSA-N 148.209 2.001 0 50 AEAA Fc1cnc(Br)s1 95707301 VXNUGJCISAFNPM-UHFFFAOYSA-N 182.017 2.045 0 50 AEAA in-vitro O=[S@](O)Cc1ccccc1Cl 142608282 PMPFCYQVUPKJIM-UHFFFAOYSA-N 190.651 2.062 0 50 AEAA COC(=O)c1ccc(C2CC2)cc1F 146798910 BZTJRZDYUFPZNF-UHFFFAOYSA-N 194.205 2.490 0 50 AEAA FC1(F)CNC[C@H]1c1ccccc1 205331231 XZSGMKWPEBMKHU-VIFPVBQESA-N 183.201 2.009 0 50 AEAA COc1ccncc1C(F)(F)F 231179875 SMORMIUMBXJQPE-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA O[C@H]1CC=CCCC=CCCC[C@@H]1O 394388 JLFYUWDLQLQRLO-RYUDHWBXSA-N 196.290 2.175 0 50 AEAA CCCCS(=O)CCCC 1545122 LOWMYOWHQMKBTM-UHFFFAOYSA-N 162.298 2.335 0 50 AEAA in-vitro CCC[C@](C)(CC)C(=O)O 1555539 WUWPVNVBYOKSSZ-QMMMGPOBSA-N 144.214 2.287 0 50 AEAA in-vitro Nc1ccc2ccccc2c1O 1627246 QPKNFEVLZVJGBM-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro CC[C@@H]1CCC[C@H](C)N1C 15442221 YGHLDCUNOYNRFR-DTWKUNHWSA-N 141.258 2.269 0 50 AEAA CNCCOc1ccc(C(C)C)cc1 19094174 GCZZESSAJMRKPI-UHFFFAOYSA-N 193.290 2.408 0 50 AEAA in-vitro Cc1c(Cl)cnc(N)c1Cl 19229985 KARIRGBBCOCBGU-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro CC(=O)c1ccc2ccncc2c1 39069435 JMCKWJWFUUFXDL-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro O=C(O)c1cc2c(s1)CSC2 82046929 RBINIIIGSUWMLQ-UHFFFAOYSA-N 186.257 2.193 0 50 AEAA in-vitro NCCC1CCC2(CC1)CC2 258510833 LGVDZRYFRDCRIT-UHFFFAOYSA-N 153.269 2.306 0 50 AEAA O=Cc1ccnc2ccccc12 158607 MGCGJBXTNWUHQE-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA biogenic,in-vitro CC1CCC(NC[C@H]2CCCO2)CC1 220593 PXDDZIWTUJYLBQ-HTAVTVPLSA-N 197.322 2.334 0 50 AEAA in-vitro c1coc(Cn2cccc2)c1 409206 BTBFUBUCCJKJOZ-UHFFFAOYSA-N 147.177 2.129 0 50 AEAA endogenous,in-man Cc1ccccc1OC(C)(C)C(=O)O 1460010 FTYMJPNQPCWPAL-UHFFFAOYSA-N 194.230 2.237 0 50 AEAA in-vitro C[C@H](N)CCCCc1ccco1 2025141 USHYOUHIULPRTN-VIFPVBQESA-N 167.252 2.340 0 50 AEAA COCc1nc2ccc(C)cc2[nH]1 5818389 RQKDVZDASNHPNC-UHFFFAOYSA-N 176.219 2.018 0 50 AEAA in-vitro c1ccc(CCc2cccnc2)nc1 11535822 FKRHNJKOAMFDOX-UHFFFAOYSA-N 184.242 2.262 0 50 AEAA in-vitro c1ccc(CC[C@H]2CCNC2)cc1 15020641 GLZRMVTXAKDQMC-LBPRGKRZSA-N 175.275 2.229 0 50 AEAA in-vitro Cn1ccc2cc(Cl)cnc21 95830773 HCGFORNUEONUES-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA in-vitro CC(C)(C)[C@H](N)C1(O)CCCCC1 116804977 FVZDQPOHMMDSJD-VIFPVBQESA-N 185.311 2.055 0 50 AEAA CCc1ccc(F)c(C(=O)O)c1F 117774286 PURNIMPAHWINQO-UHFFFAOYSA-N 186.157 2.225 0 50 AEAA CCN1CCCC(=O)c2ccccc21 124906185 QPPVJNTYIVJYLO-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA C[Si](C)(C)CCOCn1cccn1 196363746 UIPXBTCPQJIXTO-UHFFFAOYSA-N 198.342 2.195 0 50 AEAA in-vitro CCCCC[C@H](CN(C)C)C(C)=O 1848434200 ZWUUSLRDEDLBHP-LLVKDONJSA-N 185.311 2.334 0 50 AEAA in-vitro CCCCOCC(=O)OCCCC 1605928 URBZEXMYYYABCQ-UHFFFAOYSA-N 188.267 2.146 0 50 AEAA CC(C)CCC[C@H](C)N 1634312 QNIVIMYXGGFTAK-QMMMGPOBSA-N 129.247 2.160 0 50 AEAA in-man CCOc1ccc(OCC)c(C=O)c1 2389323 UGNJILDLOHTRMK-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro CC(=O)c1cccc2c1NCCC2 4343404 JFEUTBAHESADDB-UHFFFAOYSA-N 175.231 2.247 0 50 AEAA O=C(O)c1c[nH]nc1C1CCCCC1 19089699 MOCBJMTUHWKNAQ-UHFFFAOYSA-N 194.234 2.156 0 50 AEAA in-vitro CC(C)CCc1cc(Cl)nc(N)n1 20468589 UQBHAMBTKJQOOB-UHFFFAOYSA-N 199.685 2.301 0 50 AEAA Cc1sc(N)nc1C(F)(F)F 114934654 HWYYJHNBRZGNPN-UHFFFAOYSA-N 182.170 2.053 0 50 AEAA CNc1ccc(C(F)(F)F)nc1 147087250 NVGRSBJYVFNRCS-UHFFFAOYSA-N 176.141 2.142 0 50 AEAA CC(C)(C)O[C@H]1CC[C@H](N)CC1 253533031 IJCTXLVZPMAIJS-KYZUINATSA-N 171.284 2.071 0 50 AEAA Fc1cc(-c2cc[nH]n2)cc(F)c1F 725273339 VUPSMOVODQMPHR-UHFFFAOYSA-N 198.147 2.494 0 50 AEAA Sc1cncc(C2CC2)c1 757216219 ZBDLIEQTXXMZRK-UHFFFAOYSA-N 151.234 2.248 0 50 AEAA CNC(=O)Oc1ccc(Cl)c(C)c1 401556 CWOGPWIJFSPUMU-UHFFFAOYSA-N 199.637 2.367 0 50 AEAA CC(C)(O)[P@](C)(=O)c1ccccc1 446664 XGTRANNSDNGFRJ-CYBMUJFWSA-N 198.202 2.033 0 50 AEAA C[C@@H](Cc1ccc(F)cc1)C(=O)O 11976465 KPWBMCKJLTZFFT-ZETCQYMHSA-N 182.194 2.089 0 50 AEAA in-vitro C=CC(=O)Nc1ccc(CC)cc1 36334125 QJFFMEYVPAZRQF-UHFFFAOYSA-N 175.231 2.374 0 50 AEAA Cc1cccc(F)c1S 36533083 GMDVXNRTSGRJSL-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA O=Cc1cc2cnccc2s1 39123454 WLWWQVDSQWYRIV-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro COc1cc2[nH]ccc2cc1F 71864216 NXXKLZQLVSSDKK-UHFFFAOYSA-N 165.167 2.316 0 50 AEAA in-vitro CSc1ccc(C=O)c(F)c1 95883316 GRLQTWGORARDOB-UHFFFAOYSA-N 170.208 2.360 0 50 AEAA in-vitro COCCC/C=C/N1CCCCC1 102313451 GVIAPHFXHKZPRE-UXBLZVDNSA-N 183.295 2.413 0 50 AEAA C1=CC[C@]23CC[C@H]4[C@H]2[C@]43C1 216427971 OZISRXYVNRXOQQ-JXUBOQSCSA-N 132.206 2.363 0 50 AEAA Cc1nc(C(=O)O)ccc1C(F)F 238509008 OAKQULSMBWJIGR-UHFFFAOYSA-N 187.145 2.026 0 50 AEAA O[C@@H]1C[C@H]2c3ccccc3[C@H]1[C@@H]1C[C@@H]21 248003756 RVKLCRLOJBMQHT-YYHQMBLXSA-N 186.254 2.268 0 50 AEAA CC(=O)c1nc2ccccc2s1 108679 GSTOPVGJHLPSBJ-UHFFFAOYSA-N 177.228 2.499 0 50 AEAA in-vitro O[C@@H](c1ccccc1)c1cccnc1 344375 NRMUKAFNUZGGDX-LBPRGKRZSA-N 185.226 2.163 0 50 AEAA in-vitro CC(C)(C)CC(C)(C)N 1687197 QIJIUJYANDSEKG-UHFFFAOYSA-N 129.247 2.160 0 50 AEAA CC(C)c1nccs1 5447563 BZFIPFGRXRRZSP-UHFFFAOYSA-N 127.212 2.267 0 50 AEAA in-vitro CC(C)(C)c1csc(CC(=O)O)n1 6832406 LTROLTMUJHXUTB-UHFFFAOYSA-N 199.275 2.068 0 50 AEAA in-vitro CC(C)C(=O)Oc1cccc(C=O)c1 31975736 QYRQCZCRIGRNCV-UHFFFAOYSA-N 192.214 2.061 0 50 AEAA N[C@@H](C1CCCCC1)C(F)(F)F 44138945 HTJYTQSIEXSPGU-ZETCQYMHSA-N 181.201 2.456 0 50 AEAA in-vitro O=C(O)c1c(F)ccc2cc[nH]c12 89209119 YJYWCXSCEPWZIV-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA C1=CC[C@]23[C@H]4CC[C@@]2(C1)[C@@H]43 216428010 OZISRXYVNRXOQQ-QCLAVDOMSA-N 132.206 2.363 0 50 AEAA Cc1ccc(-c2noc(C)n2)cc1 100134 OYGSEQYNSZOSCE-UHFFFAOYSA-N 174.203 2.353 0 50 AEAA in-vitro CCc1ccccc1NC(=O)OC 396777 UYAHMJMKOKLRSI-UHFFFAOYSA-N 179.219 2.427 0 50 AEAA Cc1ccc(N2CC=CC2)cc1 2172752 KIITUZZYCWZRQM-UHFFFAOYSA-N 159.232 2.371 0 50 AEAA Cc1ccc2c(c1)C(=O)C[C@@H](C)O2 4610809 KMJGVNLHBBEOQD-MRVPVSSYSA-N 176.215 2.349 0 50 AEAA COc1ccc(O)cc1Cl 36198288 DXUDPAQOAABPAE-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro Nc1c(Cl)ccc2cnccc12 259748971 ODBKHKLBRJGEEX-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC1(C)C[C@H](C(=O)O)[C@H]1C(F)(F)F 1535645130 VZRKXLVQOHACJO-CRCLSJGQSA-N 196.168 2.296 0 50 AEAA c1ccc2c(c1)CN1CCCC1=N2 265524 WUFQLZTXIWKION-UHFFFAOYSA-N 172.231 2.326 0 50 AEAA biogenic,in-vitro CC/C=C/CCOC(=O)CC 2010170 LGTLDEUQCOJGFP-AATRIKPKSA-N 156.225 2.296 0 50 AEAA CCc1oc(N)nc1-c1ccccc1 16980514 KYTFLJKDVQQFGP-UHFFFAOYSA-N 188.230 2.486 0 50 AEAA Cc1c[nH]c2cc(O)ccc12 34120100 AXSWRCGZBWBXQD-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA CNC(=O)CCc1ccccc1Cl 35874482 RVUSIKHYSCPXRD-UHFFFAOYSA-N 197.665 2.019 0 50 AEAA CCOc1ccc(Cl)cc1O 36192917 IDNPSDAHUYBEKY-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA in-vitro Cc1sc(N)nc1C(C)C 37755161 LTTMCOHWLSCDCV-UHFFFAOYSA-N 156.254 2.157 0 50 AEAA in-vitro Cc1ccc(C)c(N2CCCC2=O)c1 41204692 QQRDNYABZAZKOV-UHFFFAOYSA-N 189.258 2.430 0 50 AEAA CC(C)(C)[C@H]1CC=C[C@@H](O)C1 45071150 OOEPVZSVTNDRRX-DTWKUNHWSA-N 154.253 2.360 0 50 AEAA COc1ccc(O)c(C(F)(F)F)c1 95775657 ONAJNOMTBUFPRY-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro Cc1cc(C=O)c(C)n1C1CC1 65266 ZBULWGFKZMHJLU-UHFFFAOYSA-N 163.220 2.252 0 50 AEAA in-vitro O=C(O)CSc1ccccc1F 109210 BSTQAHSCLFITHV-UHFFFAOYSA-N 186.207 2.002 0 50 AEAA in-vitro Cc1cc2c(ccc3nonc32)o1 291872 STDDCLYDALWKNP-UHFFFAOYSA-N 174.159 2.277 0 50 AEAA Cc1ccc(C)c(O)c1 1641024 NKTOLZVEWDHZMU-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA endogenous,in-man OCCCCCOCc1ccccc1 1686936 RZVDPWSEPVHOPU-UHFFFAOYSA-N 194.274 2.366 0 50 AEAA CC1[C@H]2CCCC[C@H]12 101002853 QLMJKZVSIFCPGU-HTQZYQBOSA-N 110.200 2.443 0 50 AEAA Oc1ccc(C2CC2)cc1F 156703858 SXPAWZYEOPLDCP-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA CC[C@@H]1S[C@H](C)CC(=O)[C@H]1C 251700896 QNNFEZMOBOWVAI-BHNWBGBOSA-N 172.293 2.496 0 50 AEAA in-vitro O[C@@H](c1ccc(F)cc1)C1CC1 160656 MJODBWDKPXYVMF-SNVBAGLBSA-N 166.195 2.269 0 50 AEAA in-vitro O=C1CCCC[C@H]1CN1CCCCC1 204584 PRFPQYGTPKDLHJ-NSHDSACASA-N 195.306 2.232 0 50 AEAA in-man COc1cccc(Cl)c1 388368 YUKILTJWFRTXGB-UHFFFAOYSA-N 142.585 2.349 0 50 AEAA in-vitro CC[N+]1=C(C)c2ccccc2CC1 1225194 ALXQCFROLTVPCB-UHFFFAOYSA-N 174.267 2.084 0 50 AEAA CC(C)(C)I 2034766 ANGGPYSFTXVERY-UHFFFAOYSA-N 184.020 2.220 0 50 AEAA in-vitro O=C1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 2534453 OMIDXVJKZCPKEI-RYPBNFRJSA-N 150.221 2.012 0 50 AEAA CC(C)[C@H](N)c1ccccc1 4207401 UVXXBSCXKKIBCH-JTQLQIEISA-N 149.237 2.342 0 50 AEAA in-vitro CCOC(=O)Cc1ccccc1Cl 34180401 MUANZYIPCHDGJH-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA CCCNc1c(N)ccc(F)c1F 53163349 XBZUSDFDSSPZRJ-UHFFFAOYSA-N 186.205 2.369 0 50 AEAA Nc1ccc(C23CC(C2)C3)cc1 238642615 MAJBIFTUQBMQKG-UHFFFAOYSA-N 159.232 2.320 0 50 AEAA CC(=O)OC[C@H]1CC=CC[C@H]1C 4578678 MRIXAGHIOGSYJY-PSASIEDQSA-N 168.236 2.152 0 50 AEAA in-vitro C[C@H]1C[C@H](N)c2ccccc21 19972469 AAYKJFZVFFINFK-XVKPBYJWSA-N 147.221 2.194 0 50 AEAA in-vitro O=C(O)C1CCC(=C(F)F)CC1 114703802 ALIYNSXSGZVAGX-UHFFFAOYSA-N 176.162 2.412 0 50 AEAA C[Si](C)(C)CCCCO 169817328 MDJXWYVEZHDNPO-UHFFFAOYSA-N 146.306 2.097 0 50 AEAA C[C@@]12[C@H]3[C@@H]4C[C@@H]([C@H]5[C@@H]4[C@]51C)[C@H]32 253595365 CLCGEAPRYLDBFV-WSPNWCDISA-N 146.233 2.154 0 50 AEAA CCO[C@H](C)[C@@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]3[C@@H]4[C@@H]21 257356972 LJENKAZJCUPOOG-XRVFDCEDSA-N 178.275 2.169 0 50 AEAA C[C@@H](N)Cc1occc2cccc1-2 1775953696 KRQGRFQYQTVGNH-MRVPVSSYSA-N 175.231 2.274 0 50 AEAA CCCN(CCC)CCCCCO 1649069 WLWVZIAIMQDJKQ-UHFFFAOYSA-N 187.327 2.271 0 50 AEAA CC(C)=CCl 2036753 KWISWUFGPUHDRY-UHFFFAOYSA-N 90.553 2.149 0 50 AEAA in-vitro C[C@@H]1C[C@@H](O)CC(C)(C)C1 3875795 BRRVXFOKWJKTGG-HTQZYQBOSA-N 142.242 2.194 0 50 AEAA endogenous,in-man CNCc1ccc(-c2ccccn2)cc1 5177647 YOINJDRZIKXIFW-UHFFFAOYSA-N 198.269 2.468 0 50 AEAA in-vitro N/C=C1/c2ccccc2-c2ncccc21 12657004 CZSMUSAFIHUGGX-WQLSENKSSA-N 194.237 2.410 0 50 AEAA biogenic O=C(O)c1ccccc1-c1ccncc1 16124551 GZUBBCPCJHBRDY-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA Cc1cc(F)c(Cl)cc1N 67794470 GWAAJYJYOSSNRC-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA CCN(CCF)c1ccccc1 140814794 QLCUJGDXHWMMGQ-UHFFFAOYSA-N 167.227 2.482 0 50 AEAA Fc1cc(Cl)c2c(c1)CCNC2 236217602 PMBPEIUEFDBDAM-UHFFFAOYSA-N 185.629 2.125 0 50 AEAA CCc1cc(F)ccc1CC(=O)O 238330859 IAXBQJDRJSOYAS-UHFFFAOYSA-N 182.194 2.015 0 50 AEAA Fc1cncc(F)c1C(F)F 238580636 YDRXPPSPQGSMRU-UHFFFAOYSA-N 165.089 2.297 0 50 AEAA NC[C@@H]1CCC2(CCCCCC2)O1 306563286 VGPFWAHZSFZEFJ-JTQLQIEISA-N 183.295 2.217 0 50 AEAA Cc1sc(-c2ccncc2)nc1O 168296 PALKTPOWWUCIKE-UHFFFAOYSA-N 192.243 2.219 0 50 AEAA in-vitro Cc1nc2cc(C(=O)O)ccc2s1 873707 TVUFPZOJUJGDDD-UHFFFAOYSA-N 193.227 2.303 0 50 AEAA in-vitro Nc1cc(Cl)c2cccnc2c1O 1598070 MAHRZBYJYLDQAY-UHFFFAOYSA-N 194.621 2.176 0 50 AEAA O[C@H](c1ccccc1)C1CC1 2015913 GOXKCYOMDINCCD-SNVBAGLBSA-N 148.205 2.130 0 50 AEAA in-vitro CCOC(=O)c1ccnc(Cl)c1C 2524957 XYEFRKCXSJVAMO-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA Nc1cc(C(F)(F)F)cnc1Cl 21300064 HABKYPVMMHBOIW-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CC1(C)C[C@@H](N)C(C)(C)C1 26507336 ROQHBVFBBCUFMZ-SSDOTTSWSA-N 141.258 2.160 0 50 AEAA in-vitro CC(C)C(=O)c1ccc(F)cn1 86704373 NVVRXRQWTDFBDX-UHFFFAOYSA-N 167.183 2.059 0 50 AEAA in-vitro Cc1c(C(=O)O)[nH]c2cccc(F)c12 95221267 CETMTLAHNARHMC-UHFFFAOYSA-N 193.177 2.314 0 50 AEAA CC(=O)c1ccc2ncc(N)cc2c1 261508477 SYOQTSNGHODKIA-UHFFFAOYSA-N 186.214 2.020 0 50 AEAA CCN(CC)c1ccc(N)c(C)c1 56876 XBTWVJKPQPQTDW-UHFFFAOYSA-N 178.279 2.423 0 50 AEAA in-vitro Cc1ccc(NC=O)cc1Cl 398161 GMEIVQQHNQKLDN-UHFFFAOYSA-N 169.611 2.217 0 50 AEAA Nc1nc2cccc3cccc([nH]1)c32 16978457 UNDUSVBXIVZGOQ-UHFFFAOYSA-N 183.214 2.298 0 50 AEAA in-vitro O=C(O)C1C[C@H]2CC(F)(F)C[C@@H]2C1 95835545 IGXNQYGTWBASGP-BQBZGAKWSA-N 190.189 2.143 0 50 AEAA in-vitro C[C@@H]1N[C@H](C2CCCCC2)CC[C@@H]1N 757208788 DLASZBMEONVKQS-DLOVCJGASA-N 196.338 2.035 0 50 AEAA N[C@@H](Cc1ccccn1)c1ccccc1 6163 FWUQWDCOOWEXRY-ZDUSSCGKSA-N 198.269 2.324 0 50 AEAA investigational Cc1ccc(C)n1CC1CCNCC1 157735 RMANVGUXWRCNTE-UHFFFAOYSA-N 192.306 2.105 0 50 AEAA in-vitro CCCCN(CCCC)C[C@H](C)O 1635593 ICMJHPBQTVWCNT-NSHDSACASA-N 187.327 2.269 0 50 AEAA in-vitro CCCOC(=O)c1ccccc1 1758084 UDEWPOVQBGFNGE-UHFFFAOYSA-N 164.204 2.253 0 50 AEAA endogenous,in-man CCCCC[C@@H]1OC[C@@H](C)O1 2039411 GWMSIWCZZKMUQM-RKDXNWHRSA-N 158.241 2.328 0 50 AEAA endogenous,in-man C=CC(=O)Nc1cccc(C)c1 3193305 DHTJDKMQCXOCHW-UHFFFAOYSA-N 161.204 2.120 0 50 AEAA Cc1cc(=O)c2cc(Cl)ccc2[nH]1 8578366 VGDMRXDQWBBKBW-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro O[C@H]1CC/C=C\CC/C=C/CC[C@H]1O 17173879 BHYILZSOXKSYCF-NGSWUUQJSA-N 196.290 2.175 0 50 AEAA Cc1cccc([C@H](C)O)c1F 75852749 JZWSMCFTIXJQJN-ZETCQYMHSA-N 154.184 2.187 0 50 AEAA CNc1ccc(Cl)cc1O 84427242 AQKZXSVMAROISC-UHFFFAOYSA-N 157.600 2.087 0 50 AEAA in-vitro Nc1cc(F)c(F)c(Cl)c1 114453615 JBBZXOUMFRXWGF-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA N[C@@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2 251290649 NQPAQCDZDYIRQE-ACZMJKKPSA-N 179.185 2.066 0 50 AEAA Cc1cccc(C)c1C(=O)O 335492 HCBHQDKBSKYGCK-UHFFFAOYSA-N 150.177 2.002 0 50 AEAA in-vitro Fc1cccc(C(F)(F)F)n1 2598026 IZOIOCQPMHHDHN-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro Clc1nccc2ncccc12 15442507 WXAOVVFKLPOPAM-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro c1ccc2c(c1)CCC21CCNCC1 19093249 ZBYFQSPEUIVDTF-UHFFFAOYSA-N 187.286 2.254 0 50 AEAA in-vitro CCOc1cc(C=O)ccc1F 71792970 HZNOPWKQZZXRIF-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro CC(C)(F)CNC(=O)OC(C)(C)C 96028943 BIKDNHYZWWVOIY-UHFFFAOYSA-N 191.246 2.259 0 50 AEAA in-vitro Nc1ccc2c(c1)[C@H]1C=C[C@H]2C1 100938872 IVJVBCKECSDPQU-YUMQZZPRSA-N 157.216 2.410 0 50 AEAA COc1ccc2nc(Cl)ccc2n1 238381022 BUWWRQLQFJRZPS-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA CCOC(=O)c1[nH]c(C)c(C)c1CC 402335 UNVANZUSIIKDGE-UHFFFAOYSA-N 195.262 2.371 0 50 AEAA C1CCCC2(CC1)OCCO2 1557529 AMPMQYWLGNLUQN-UHFFFAOYSA-N 156.225 2.084 0 50 AEAA O=C1OCc2cccc(Cl)c21 1692785 LLKCTHJTJUDDMG-UHFFFAOYSA-N 168.579 2.010 0 50 AEAA in-vitro C=Cc1ccc(O)c(OC)c1 1849800 YOMSJEATGXXYPX-UHFFFAOYSA-N 150.177 2.044 0 50 AEAA endogenous,in-man Cc1cccc(Br)c1N 2526507 LDUCMSVRKKDATH-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro Fc1ccc(-n2ccnc2)cc1 2528152 KKKSMWMXKUAZHK-UHFFFAOYSA-N 162.167 2.011 0 50 AEAA in-vitro Nc1ccc(Cl)c(F)c1 2572861 ACMJJQYSPUPMPN-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA O=Cc1ccc(O)c(C(F)(F)F)c1 2572875 ZLMUFCNWTPSOSN-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro Fc1cccc(F)c1-c1cc[nH]n1 4348062 MUPUQMOVAHTSLN-UHFFFAOYSA-N 180.157 2.355 0 50 AEAA in-vitro Cc1c(Cl)ccc2c(=O)cc[nH]c12 5593741 SFEXKUDRCXAASW-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro CCCNCc1cccc(F)c1 6380496 OORHPLFSYCEZIP-UHFFFAOYSA-N 167.227 2.325 0 50 AEAA in-vitro CCCOc1ccccc1C(=O)OC 28278765 CIFXXSVGKCRQHZ-UHFFFAOYSA-N 194.230 2.262 0 50 AEAA Nc1cccc(OC(F)(F)F)c1F 31176446 LSRVHFQASBQSGA-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA in-vitro CC[C@H](N)c1ccccc1C 34099854 HGENVWDJZZWESY-JTQLQIEISA-N 149.237 2.405 0 50 AEAA CC(C)[C@H]1C=C(C(=O)O)CC1 39066433 ZOJNVEUQIANRJF-SSDOTTSWSA-N 154.209 2.063 0 50 AEAA CC1(C)O[C@@H](c2ccccc2)CC1=O 294631 BPOHJJWGUCBNFI-SNVBAGLBSA-N 190.242 2.496 0 50 AEAA in-vitro Cc1cc(C)c(NC=O)c(C)c1 397870 QNEZBLSIMQMUHQ-UHFFFAOYSA-N 163.220 2.180 0 50 AEAA CC[C@H](C)[C@](C)(O)CC 1632724 FJXOYCIYKQJAAF-JGVFFNPUSA-N 130.231 2.194 0 50 AEAA in-vitro Cc1cc(O)c(C)c2sc(N)nc12 1912735 RUTNKAMSWIPHJW-UHFFFAOYSA-N 194.259 2.201 0 50 AEAA C1=C[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 8100966 HECLRDQVFMWTQS-SGIHWFKDSA-N 132.206 2.385 0 50 AEAA COc1ccc(/C=C(\C)C(=O)O)cc1 12417131 SVHHFLSABYBJTE-BQYQJAHWSA-N 192.214 2.183 0 50 AEAA biogenic,in-vitro Cn1nc(C=O)c2c(Cl)cccc21 19092926 NPZBPERUFKBRQZ-UHFFFAOYSA-N 194.621 2.039 0 50 AEAA in-vitro COc1ccc(S)c(C)c1 20431097 WXKKTBSADLTBPS-UHFFFAOYSA-N 154.234 2.292 0 50 AEAA CCOC(=O)c1c(C)cccc1F 47202853 CVCGEHIXXHWFDO-UHFFFAOYSA-N 182.194 2.311 0 50 AEAA CC(=O)Nc1cc(F)c(F)c(F)c1 81559048 ITBMPUPXRCBCDI-UHFFFAOYSA-N 189.136 2.062 0 50 AEAA CSc1cc(C=O)ccc1F 90413099 RGOYGWMBLZXNNL-UHFFFAOYSA-N 170.208 2.360 0 50 AEAA Nc1ccc2c(c1)[C@@H]1C[C@@H]3[C@@H]2[C@H]31 101003207 WYFZPGGLEUCMFR-ZDCRXTMVSA-N 157.216 2.099 0 50 AEAA C1=CC[C@@]23CCCC[C@@]2(C1)CNC3 101037134 OOPGCDRVXQLGPA-RYUDHWBXSA-N 177.291 2.486 0 50 AEAA C[Si](C)(C)c1ccccc1 169746867 KXFSUVJPEQYUGN-UHFFFAOYSA-N 150.297 2.232 0 50 AEAA in-vitro FC1(F)CNC[C@@H]1c1ccccc1 205331240 XZSGMKWPEBMKHU-SECBINFHSA-N 183.201 2.009 0 50 AEAA Clc1nccc2scnc12 66054616 XOVCABFBSNNJGW-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA O[C@@H]1CCCC[C@H]1c1ccco1 68980315 ZPJHTKRSIFBJMU-RKDXNWHRSA-N 166.220 2.298 0 50 AEAA C1=C[C@H]2[C@@H]3CSC[C@@H]3[C@H]1[C@H]1C[C@@H]21 105346914 MYTXITCCZAOBDG-RJRBEDEGSA-N 178.300 2.418 0 50 AEAA CC(C)C[C@@H](C)N1CC[C@H](F)C1 649940585 COYGFTVFQPTFRN-ZJUUUORDSA-N 173.275 2.465 0 50 AEAA CCOC(=O)c1cc2ccccc2[nH]1 83820 QQXQAEWRSVZPJM-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA biogenic Cc1onc(-c2ccccc2)c1CN 158500 KJGJWCJXSLAKKS-UHFFFAOYSA-N 188.230 2.109 0 50 AEAA in-vitro CC(=O)[C@]1(C)CCC(C)=C(C)O1 1481010 WBJNIPXRTMFVGW-JTQLQIEISA-N 168.236 2.438 0 50 AEAA biogenic,in-vitro C[C@H](N)[C@H](C)c1ccccc1 1670067 BKRHEVJTTWAYFJ-IUCAKERBSA-N 149.237 2.137 0 50 AEAA in-vitro Nc1cccc2cccc(O)c12 1683632 HMNPDEGBVWDHAR-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro O=C(O)C12CCC(CC1)CC2 1727617 PUNFICOCZAPAJV-UHFFFAOYSA-N 154.209 2.041 0 50 AEAA in-vitro C/C=C(\C)C(=O)O[C@H](C)CC 2545339 UKJTZSWULQNVJI-WVXIBAHESA-N 156.225 2.294 0 50 AEAA COc1ccc(C=O)cc1OC(C)C 2570486 XLUAYJHDQOQHPB-UHFFFAOYSA-N 194.230 2.295 0 50 AEAA in-vitro CC(C)C[C@@](C)(O)c1ccccn1 8701073 UGFJQWGSTJSXAG-LLVKDONJSA-N 179.263 2.335 0 50 AEAA Cc1ccccc1N1CCC(=O)CC1 19087722 UNCRRVZLEDFGBN-UHFFFAOYSA-N 189.258 2.164 0 50 AEAA in-vitro COc1ccccc1C(C)(C)C(=O)O 31773342 IZBKHGFHJGMWGV-UHFFFAOYSA-N 194.230 2.057 0 50 AEAA in-vitro Fc1ccccc1-c1ncco1 39074301 DFBWEIMTNJWBCJ-UHFFFAOYSA-N 163.151 2.481 0 50 AEAA in-vitro CSc1cc(Cl)ccn1 40448454 KHEHQWVIKAHHKR-UHFFFAOYSA-N 159.641 2.457 0 50 AEAA in-vitro CCC[C@H](CC)CC(=O)OC 116751000 XWOBLXFYSMSMRW-QMMMGPOBSA-N 158.241 2.376 0 50 AEAA CN(C)c1ccc2cc(N)ccc2c1 198947006 ZCKUDZCNBRGPST-UHFFFAOYSA-N 186.258 2.488 0 50 AEAA CC1=C(O)[C@@H](c2ccccc2)OC1=O 216536845 SODPBFAFHYRKRA-SNVBAGLBSA-N 190.198 2.117 0 50 AEAA O=c1sc2ccccc2n1CCF 307743836 NCZJZSVDYYOHHC-UHFFFAOYSA-N 197.234 2.033 0 50 AEAA CSc1cc(C(=O)O)c(C)o1 521398282 KDQYOLZLBCIXTQ-UHFFFAOYSA-N 172.205 2.008 0 50 AEAA N[C@]1(c2ccccc2F)C[C@@H](F)C1 1857779415 PEPLUVJQWUSHLE-GVJMRKKJSA-N 183.201 2.112 0 50 AEAA OCc1nc(-c2ccccc2)cs1 76760 TYUWZKSJURGPRJ-UHFFFAOYSA-N 191.255 2.302 0 50 AEAA in-vitro COc1c(C)cc(O)cc1C 15119445 OLIKAMRJNPUECN-UHFFFAOYSA-N 152.193 2.018 0 50 AEAA O=C1C[C@H]2CC[C@@]13CCC[C@H]23 72399553 ZYUNDPQOGAZCBE-NQMVMOMDSA-N 150.221 2.156 0 50 AEAA Fc1ccc2ncc(Cl)n2c1 89201971 MZOBDOOYUNKVNO-UHFFFAOYSA-N 170.574 2.127 0 50 AEAA Cc1ccccc1-c1ncccn1 165637865 JQLWGNCKPUJSMY-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA CO[C@@H]1C=CC=CCC=CC1 254808455 JDWXRRQIRRLYHH-SNVBAGLBSA-N 150.221 2.464 0 50 AEAA CCC[C@@H]1CCC(=O)C[C@@H]1OC 725362848 VOAHJSQAIBLKER-SCZZXKLOSA-N 170.252 2.171 0 50 AEAA C[C@@H](N)Cc1ccc(Cl)cc1 120261 WWPITPSIWMXDPE-SSDOTTSWSA-N 169.655 2.230 0 50 AEAA in-vivo C[C@@H](O)CCc1ccccc1 1850864 GDWRKZLROIFUML-SECBINFHSA-N 150.221 2.000 0 50 AEAA endogenous,in-man O=C(O)c1c(Cl)cncc1Cl 4254526 BUQPTOSHKHYHHB-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro Cc1cccc(-c2ncc(C=O)cn2)c1 8730980 CMYMYMDKEWWXKA-UHFFFAOYSA-N 198.225 2.265 0 50 AEAA in-vitro C[C@](O)(c1ccccc1)[C@H]1CCCO1 71773801 OATKOVDWESVKAW-NEPJUHHUSA-N 192.258 2.073 0 50 AEAA CC1=C[C@H]2c3ccccc3[C@H]1C(=O)N2C 104927593 WFUKBNMIBUGPKT-RYUDHWBXSA-N 199.253 2.243 0 50 AEAA OC1[C@H]2CC3C[C@H]1CC(Cl)(C3)C2 136407470 ZPDSKYXXCIKMJN-NCVQKCBWSA-N 186.682 2.165 0 50 AEAA C[C@@H]1CCC[C@@H]([C@@H](F)C(=O)O)C1 224634058 JJBXTLYMUAZMTR-BWZBUEFSSA-N 174.215 2.235 0 50 AEAA COc1ccc2occ([C@@H](C)N)c2c1 201805 HLBUEVSMKBQOGO-SSDOTTSWSA-N 191.230 2.461 0 50 AEAA Cc1cccc(-c2ccccn2)n1 403361 LLCYXFYLGPOKQO-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA Oc1cccc(Cl)c1 404329 HORNXRXVQWOLPJ-UHFFFAOYSA-N 128.558 2.046 0 50 AEAA in-vivo Cc1cc(C)c(C)c(O)c1 1235982 OGRAOKJKVGDSFR-UHFFFAOYSA-N 136.194 2.317 0 50 AEAA in-vitro CCCCCCC(=O)O 1577199 MNWFXJYAOYHMED-UHFFFAOYSA-N 130.187 2.041 0 50 AEAA endogenous,investigational NNc1ccc(F)cc1C(F)(F)F 2243107 KWDCHZMMHDGSMD-UHFFFAOYSA-N 194.131 2.130 0 50 AEAA in-vitro CC(C)[C@H]1CCCCCN1 3734866 VZKZJBJGKDYTLW-SECBINFHSA-N 141.258 2.175 0 50 AEAA in-vitro COc1ccc([C@H]2CCCN2)cc1C 4234765 HTAJFHAIWRDAGU-LLVKDONJSA-N 191.274 2.428 0 50 AEAA in-vitro CNCCCOc1cccc(C)c1C 19094267 CBKXZUFRYJGKDB-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro C/C=C(\C)CN(C)CCN(CC)CC 19634589 HNZKSYVZPAMHEK-WUXMJOGZSA-N 198.354 2.226 0 50 AEAA C[C@H]1CCC[C@H](C(F)(F)F)N1 70632654 ZAKCFTLJCCJOLA-NTSWFWBYSA-N 167.174 2.079 0 50 AEAA CCCCn1[nH]c2ccccc2c1=O 111482360 OXPAKOUDBFTPRL-UHFFFAOYSA-N 190.246 2.130 0 50 AEAA in-vitro CC[C@@H]1Oc2ccc(OC)cc2C1=O 113208514 UXKRTVAUPHNLHM-VIFPVBQESA-N 192.214 2.049 0 50 AEAA CCOc1cccc(C=O)c1F 116573179 NMKZYUJCLQVHSM-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA O=C(O)[C@H]1Cc2ccc(Cl)cc21 143579516 CTCLGKJXFSNVQT-QMMMGPOBSA-N 182.606 2.064 0 50 AEAA Cc1n[nH]cc1-c1ccc(Cl)nc1 725271498 GWMFNQGRKWPGFV-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA CC[C@@H]1CCC(=O)C[C@@H]1N1CCCC1 725359992 HWDDQQZPHJLZKY-PWSUYJOCSA-N 195.306 2.230 0 50 AEAA CC(=O)c1ccc(O)c(Cl)c1 730510 GMTSPBYBJKGPJF-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro S=c1cnc2ccccc2[nH]1 1670005 INQXGZFDGDSRIF-UHFFFAOYSA-N 162.217 2.292 0 50 AEAA in-vitro Cc1ccc2c(c1)[C@@H](N)CCC2 19727396 BYRCTECSUWUSJF-NSHDSACASA-N 161.248 2.331 0 50 AEAA in-vitro CCOc1ccc(C=O)cc1F 20079316 QSYSVOBKEQYYJN-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro Cc1cc(F)cnc1Br 21299171 QLBXFAJGMGFVCN-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro Cc1cnc2cc(N)ccc2c1 60283604 UVRSQUYBSAOHLL-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA CC(C)Oc1cccc(O)c1F 95710830 VGNOPHLKWJDJMC-UHFFFAOYSA-N 170.183 2.319 0 50 AEAA C=CC1=NC(C)(C)C[C@H](C)O1 156968 JMQHTHXKRALUHF-ZETCQYMHSA-N 153.225 2.158 0 50 AEAA CC(=O)OCc1ccc(Cl)cc1 1385867 MAGQINDMZBNWLG-UHFFFAOYSA-N 184.622 2.403 0 50 AEAA OCCc1ccc2ccccc2c1 1577328 VCZANYLMPFRUHG-UHFFFAOYSA-N 172.227 2.375 0 50 AEAA in-vitro O=C(O)c1cccc(-c2ccncc2)c1 2563822 IYGIZNZSONLPSI-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro OCc1ccc(F)cc1C(F)(F)F 2600087 QCDWCMMCVRWROH-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro CC(=O)Nc1coc2ccccc12 5291669 CZPIFNWPEPNQMB-UHFFFAOYSA-N 175.187 2.391 0 50 AEAA NCCCc1nc2ccccc2s1 7978611 DJRGJNBEQJJKMJ-UHFFFAOYSA-N 192.287 2.188 0 50 AEAA N[C@H](c1ccccc1)C1CCC1 19415848 YVAXXHNMTBNQFD-LLVKDONJSA-N 161.248 2.487 0 50 AEAA in-vitro C[C@H](C(=O)O)c1ccccc1F 19675596 DFFNLAUFNKNYSX-LURJTMIESA-N 168.167 2.014 0 50 AEAA in-vitro CCc1ccc(Br)cn1 21304087 JFTFIPSATYUJLB-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro CNCc1cccc(Cl)c1 161986 ZPNLAQVYPIAHTO-UHFFFAOYSA-N 155.628 2.059 0 50 AEAA Oc1cccnc1-c1ccccc1 300968 VHRHRMPFHJXSNR-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA CCOc1cccc(OCC)c1 395040 MKGFYMKFBCWNCP-UHFFFAOYSA-N 166.220 2.484 0 50 AEAA in-vitro Fc1cc(F)c(F)c(F)c1 409290 UHHYOKRQTQBKSB-UHFFFAOYSA-N 150.074 2.243 0 50 AEAA in-vitro C1CC[C@H](C2CCCC2)NC1 3734605 IXTALOBLEDXRNT-SNVBAGLBSA-N 153.269 2.319 0 50 AEAA in-vitro CC1(C)C[C@@H]2C[C@@](C)(CN2)C1 3958327 FRAKHUZTNLUGPB-PSASIEDQSA-N 153.269 2.175 0 50 AEAA Fc1nccc(Cl)c1F 14982368 RFFJEZRNZLNVBG-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA C[C@@H]1CCCN(Cc2cccnc2)C1 23281369 JMPSDJQPJOLPOA-LLVKDONJSA-N 190.290 2.314 0 50 AEAA Nc1noc2cccc(Cl)c12 36906560 IHRBIDHQEMTPAK-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro Nc1ccnc2cccc(Cl)c12 71624712 JQZNHGOMVIJEAJ-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCCC(=O)CC(=O)[C@@H](C)CC 149695442 HQJFOCIUCCCWDS-QMMMGPOBSA-N 170.252 2.361 0 50 AEAA Cc1cc(O)c(F)cc1Cl 307166836 QCNVUJFQFFZMLN-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA CC(=O)c1ccc(-n2ccnc2)cc1 119721 GAIQQJIMVVUTQN-UHFFFAOYSA-N 186.214 2.075 0 50 AEAA in-vitro COc1ccc(C(F)(F)F)cc1N 152670 RKUSRLUGUVDNKP-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro O=C(Nc1ccccc1)N1CCCC1 292940 NTBKXPQLQPBJJL-UHFFFAOYSA-N 190.246 2.314 0 50 AEAA C[n+]1ccc(-c2ccccc2)cc1 967769 FMGYKKMPNATWHP-UHFFFAOYSA-N 170.235 2.178 0 50 AEAA in-vitro COC(=O)N1CCCc2ccccc21 1431613 YKZYDUABWXPWAS-UHFFFAOYSA-N 191.230 2.206 0 50 AEAA in-vitro CCc1cccs1 2005192 JCCCMAAJYSNBPR-UHFFFAOYSA-N 112.197 2.311 0 50 AEAA endogenous,in-man CC(=O)c1ccc(O)cc1Cl 2512280 LEQXWOPVKMSPDV-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro C[C@H]1CNc2cc(F)ccc2O1 58235115 AMTHYOLDKMTOCX-LURJTMIESA-N 167.183 2.019 0 50 AEAA CCOc1noc2cc(OC)ccc12 116528606 ZURKVAVUPDGLFX-UHFFFAOYSA-N 193.202 2.235 0 50 AEAA CCN(C#N)c1cccc(C)c1 168170907 UWTWVJZIKDEMLN-UHFFFAOYSA-N 160.220 2.302 0 50 AEAA COc1cccc2c1[C@@H](N)C[C@@H](C)C2 725343427 HKBXAVQHSBZACE-WPRPVWTQSA-N 191.274 2.277 0 50 AEAA CCCn1c(N)nc2ccccc21 305709 MGKUHRRJQCKXOW-UHFFFAOYSA-N 175.235 2.029 0 50 AEAA in-vitro CC(C)(C)Oc1cccnc1 331190 RGXRKEDPDCTEFG-UHFFFAOYSA-N 151.209 2.259 0 50 AEAA O=Cc1c[nH]c2cccc(F)c12 2516296 CMNRHJOJYQIGDD-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA in-vitro Cc1c[nH]c2ccc(O)cc12 3651042 NPHFOFOYWYLBTF-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA in-vitro CCOC(=O)[C@@H](C)c1ccccc1 4352626 UTUVIKZNQWNGIM-VIFPVBQESA-N 178.231 2.353 0 50 AEAA in-vitro N[C@H]1CCOc2c(Cl)cccc21 16082968 YCWHOLRRUIEVQK-QMMMGPOBSA-N 183.638 2.122 0 50 AEAA in-vitro FC1(F)C=CC(F)(F)C1(F)F 63146275 FHQKLIHFKVAEEP-UHFFFAOYSA-N 176.059 2.462 0 50 AEAA in-vitro CC1(C)CCC[C@H](CN)C1 70651545 LWKSMALURDOKBD-QMMMGPOBSA-N 141.258 2.162 0 50 AEAA C1=CC[C@]23COC[C@]2(C1)CSC3 100971977 CRVXCDTWSYNGMU-NXEZZACHSA-N 182.288 2.086 0 50 AEAA Nc1ccc(C(F)F)c(F)c1 148360653 AZXMTUUQYYUZQQ-UHFFFAOYSA-N 161.126 2.346 0 50 AEAA CCCc1cnnc(Cl)c1 1857787240 TUKCLESJFUWBLH-UHFFFAOYSA-N 156.616 2.083 0 50 AEAA O=C1CCCCC[C@H]2C[C@@H]12 1711542 ILBLIHIMMWSJSC-JGVFFNPUSA-N 138.210 2.156 0 50 AEAA CNCCCOc1ccc(Cl)cc1 6681873 HZMWCNCPSPAYGP-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA in-vitro Nc1ccc(S)c(Cl)c1 34078578 ZYAMARVMEHHNHM-UHFFFAOYSA-N 159.641 2.211 0 50 AEAA in-vitro Oc1ccc(-c2cnco2)cc1 42684218 DKJOJWMIGCSJKJ-UHFFFAOYSA-N 161.160 2.047 0 50 AEAA in-vitro O=C1CC[C@H]1c1ccccc1 68575725 BJFZFQHWYGJPQD-VIFPVBQESA-N 146.189 2.133 0 50 AEAA in-vitro CC(=O)NC(C)(C)c1ccccc1F 95218073 CQBJARZOLWHUOT-UHFFFAOYSA-N 195.237 2.197 0 50 AEAA C=Cc1cnc(C(F)(F)F)nc1 115281069 PKHHGHLXDADSQO-UHFFFAOYSA-N 174.125 2.138 0 50 AEAA Fc1cccc(Nc2ncccn2)c1 141450239 YRJXWQWUKDOUHR-UHFFFAOYSA-N 189.193 2.359 0 50 AEAA Cc1ccc2c(c1C(=O)O)CCCN2 141910517 ILDXWVHMDHODDX-UHFFFAOYSA-N 191.230 2.051 0 50 AEAA c1nc(C2CC2)n2c1CCCC2 245197901 DQMXSGRSOQMNTF-UHFFFAOYSA-N 162.236 2.097 0 50 AEAA CC(=O)[C@@H](C)Oc1ccccc1 170468 GYXROYABIGAUKY-SECBINFHSA-N 164.204 2.043 0 50 AEAA in-vitro Nc1ccc(Cl)cc1S 2243495 TYRZAGMAVZESQX-UHFFFAOYSA-N 159.641 2.211 0 50 AEAA in-vitro CCNc1ccccc1F 2557563 QNSZDXLOSMUCPQ-UHFFFAOYSA-N 139.173 2.258 0 50 AEAA in-vitro S=C1N[C@H](c2ccccc2)CS1 15021160 IEXSISKCCADMLK-QMMMGPOBSA-N 195.312 2.349 0 50 AEAA in-vitro O=[N+]([O-])/C=C/c1cccc2[nH]ccc12 16125078 DQVWAEMRCAYLKH-FNORWQNLSA-N 188.186 2.415 0 50 AEAA in-vitro COc1ccc2c(c1)OCCCC2=O 39189091 JZQSNXSAQQFZFS-UHFFFAOYSA-N 192.214 2.051 0 50 AEAA in-vitro CC(C)(C)NCCNC1CCCCC1 39712276 NZIWLQNXYWOGFF-UHFFFAOYSA-N 198.354 2.297 0 50 AEAA CC(C)(N)c1cc(F)cc(F)c1 41168399 OPFPWVYVDSZPFB-UHFFFAOYSA-N 171.190 2.159 0 50 AEAA in-vitro O=Cc1c(F)cc2ncccc2c1F 91301430 PGRVOJQSRWSZKT-UHFFFAOYSA-N 193.152 2.326 0 50 AEAA Cc1nc(-c2cccc(F)c2)no1 97743308 NDQMOEJUCOLPAX-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA CN1C=CC(=C2C=CC(=N)C=C2)C=C1 139037424 QHYLCANOPQWQFG-UHFFFAOYSA-N 184.242 2.402 0 50 AEAA Nc1ccccc1N1CCCCC1 37777 OYECAJPUPWFCSL-UHFFFAOYSA-N 176.263 2.259 0 50 AEAA in-vitro Cc1ccc(Cl)cc1NC(N)=O 156262 LOGOUZJNILIJFF-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA in-vitro Cc1cccc(Cl)c1NC=O 396401 LQFYPTOAUKUFRD-UHFFFAOYSA-N 169.611 2.217 0 50 AEAA O=C(O)C1(c2ccc(Cl)cc2)CC1 1555836 YAHLWSGIQJATGG-UHFFFAOYSA-N 196.633 2.456 0 50 AEAA in-vitro O=C(O)/C=C/c1cccc2cccnc12 8983675 JIEIJAGBFCDWPA-VOTSOKGWSA-N 199.209 2.333 0 50 AEAA in-vitro C[C@@H]1CCc2c(CO)csc2C1 12417833 XLMAEWQHUUGJMV-SSDOTTSWSA-N 182.288 2.365 0 50 AEAA CC[C@H](C)NC1CCCC1 15686591 AGJYCYBKHGJTMF-QMMMGPOBSA-N 141.258 2.317 0 50 AEAA in-vitro Cc1cccc2sc(N)nc12 17286763 GRIATXVEXOFBGO-UHFFFAOYSA-N 164.233 2.187 0 50 AEAA in-vitro Brc1cnc2ccccn12 159031 APYSHMNJHJRIDR-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro CCc1ccc2nc(N)sc2c1 257616 XSDOQGXRBLPHHU-UHFFFAOYSA-N 178.260 2.441 0 50 AEAA in-vitro O=Cc1cc2ccccc2cn1 1646212 XOYMAJLARWXZBA-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro CCC[C@H](NC)[C@H](O)c1ccccc1 1998668 KJHDJPCRJFLIHX-NWDGAFQWSA-N 193.290 2.108 0 50 AEAA in-vitro CC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 2522203 NDZIFIKZHLSCFR-DJLDLDEBSA-N 138.210 2.012 0 50 AEAA CO[C@](C)(C(C)=O)c1ccccc1 3132821 AZHDCBGTABNQQV-LLVKDONJSA-N 178.231 2.137 0 50 AEAA Cc1cc(S)ccc1F 4255982 WIYZIRGRLJSWNS-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA in-vitro O=C(O)CCNc1ccccc1Cl 4293907 IFEQXLURIGIJNK-UHFFFAOYSA-N 199.637 2.227 0 50 AEAA OCC1C23CC=CCC12CC=CC3 45027844 RZXMFOHJKZHCRQ-UHFFFAOYSA-N 176.259 2.281 0 50 AEAA O=C(O)c1sccc1C(F)F 143225913 DAQBXAMVSOIJCO-UHFFFAOYSA-N 178.159 2.384 0 50 AEAA OCC[C@@H]1Cc2cc(Cl)ccc2N1 238664948 WUOFDJWIOOMZML-SECBINFHSA-N 197.665 2.059 0 50 AEAA Nc1cc(Cl)cc(Cl)c1O 152735 WASQBNCGNUTVNI-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro CC[C@@]12CC[C@@H](CC1=O)C2 2532866 VNBUGZMWZGUKGH-CBAPKCEASA-N 138.210 2.156 0 50 AEAA in-vitro CC(=O)c1cc(F)ccc1C 12359295 KCNFQEFWFYTFAA-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA O=Cc1csc(Br)c1 20282211 ZKLBPUYMTHPNOQ-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA in-vitro Cc1ccc2c(c1)OC(F)(F)O2 34173806 QFRXRQJZRSSGQO-UHFFFAOYSA-N 172.130 2.317 0 50 AEAA in-vitro Oc1nc(Cl)nc2ccsc12 66055045 SLIDFTPKOQIIMW-UHFFFAOYSA-N 186.623 2.050 0 50 AEAA in-vitro C[Si](C)(C)c1cccnc1Cl 169808678 XBHSRUYPAJUPIE-UHFFFAOYSA-N 185.730 2.280 0 50 AEAA in-vitro Cc1cc(Cl)c(F)cc1C(=O)O 214535596 DLZFKMYILRWTHU-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA CN[C@H]1C[C@H](c2cccc(OC)c2)C1 240707844 HQUOQBHXYFNECY-XYPYZODXSA-N 191.274 2.161 0 50 AEAA CC(C)Cc1ccncc1 967174 WACPXLKEEAMYCH-UHFFFAOYSA-N 135.210 2.280 0 50 AEAA Cc1noc(N)c1-c1ccccc1 1235126 ZCTBUBMRXYVEHX-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro CCC(=O)OCc1ccc(OC)cc1 1677784 YWIJRJQYADFRTL-UHFFFAOYSA-N 194.230 2.148 0 50 AEAA endogenous,in-man COc1ccc(F)c(F)c1F 2584324 LIVNSQZJDRPZKP-UHFFFAOYSA-N 162.110 2.113 0 50 AEAA in-vitro COC(C)(C)CCC[C@@H](C)CO 6931988 PBAPXCZEFHJBPK-SECBINFHSA-N 174.284 2.210 0 50 AEAA CCOc1ccc(Cl)nc1 21981935 JFVNXBTYLCBJFU-UHFFFAOYSA-N 157.600 2.134 0 50 AEAA in-vitro COC(=O)c1cc(C)c2[nH]ccc2c1 38996365 MGOHUBDYDVDLNT-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro Fc1ccnc(F)c1C(F)(F)F 67802780 GUIMONQIXRBKHY-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA COc1c(Cl)ccc(C=O)c1F 91251995 LFDRRVSSSZUDJD-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA in-vitro C[C@H](N)c1cccc2c1CCC2 211970343 NTFRABUEOUYTHK-QMMMGPOBSA-N 161.248 2.195 0 50 AEAA O=C(O)[C@@H]1c2ccccc2C2CC1C2 238640853 BSWHOZPPKQEOOB-AYVLWNQUSA-N 188.226 2.362 0 50 AEAA Nc1cccc2cc(Cl)cnc12 1856928 JADNCHDIIRDJRU-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCCCc1c(C)[nH]c(=S)[nH]c1=O 5176310 CTHUKFGHEPDDJE-UHFFFAOYSA-N 198.291 2.084 0 50 AEAA in-vitro c1ccc(-c2ccon2)cc1 6116790 ZBRDJMFLJXFIGJ-UHFFFAOYSA-N 145.161 2.342 0 50 AEAA in-vitro Nc1nc2cccc(Cl)c2o1 8614784 ZNJCQBBJHFLQAG-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro O=C1CCCc2nc(Cl)ccc21 11919761 GWDDFDLEOYOZLY-UHFFFAOYSA-N 181.622 2.254 0 50 AEAA in-vitro CCOC(=O)c1c(N)cccc1Cl 34496628 PKUFWXUXRIMHLM-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA COc1c(Cl)cccc1C=O 40448376 KAVGGMKKDUTMJP-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CC1(C)C[C@H](O)c2cccc(F)c2O1 84150003 BYVNPWSLBLHJKM-VIFPVBQESA-N 196.221 2.420 0 50 AEAA CCc1ccc(CC(=O)O)cc1F 238359801 STFAGWDQWXOOQV-UHFFFAOYSA-N 182.194 2.015 0 50 AEAA C=CC(=O)N[C@@H]1CC[C@H](C)[C@H](C)C1 251746318 JNJJTFGZSVSXJM-IVZWLZJFSA-N 181.279 2.113 0 50 AEAA C[C@H]1[C@H](C(=O)O)C[C@@H]2C[C@H]1C2(C)C 1319232 YCJJWXPLEWSYFQ-JQCXWYLXSA-N 182.263 2.389 0 50 AEAA CCCNC(=O)c1ccccc1Cl 1598582 VJLMNWHJVYHPCP-UHFFFAOYSA-N 197.665 2.480 0 50 AEAA O=C(O)c1cccnc1-c1ccccc1 1715701 VLQVAEFYIADOKI-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CCc1ccc(C)cc1O 2011247 LTRVUFFOMIUCPJ-UHFFFAOYSA-N 136.194 2.263 0 50 AEAA endogenous,in-man CSc1cccc(CC(=O)O)c1 2509883 AKYCOAMUNLESIH-UHFFFAOYSA-N 182.244 2.036 0 50 AEAA CCNCCC1=CCCCC1 4698852 JAROGWBXHJVFDP-UHFFFAOYSA-N 153.269 2.486 0 50 AEAA C[C@H](O)CCCC[C@@H]1CCCO1 5515590 XHCFFBMRQNHLBP-VHSXEESVSA-N 172.268 2.107 0 50 AEAA Cc1cc(C)c2[nH]ccc(=O)c2c1 5587489 ZZARGBMKKDISDN-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro COC(=O)c1ccc2c(c1)CCCC2 9280669 XAPFILNTCSKLAC-UHFFFAOYSA-N 190.242 2.352 0 50 AEAA in-vitro CCc1ccccc1OCCCNC 19094090 KXCPWLCGTFYYIM-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro O=C(O)c1c[nH]c2c(F)cccc12 20269203 BGNHSQYGVIUBBX-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA CC[C@]1(C)[C@@H]2OC(=O)[C@@H]3C=CCC[C@@]231 31458918 WHNUXUAEXHHXPK-IXLVHKGHSA-N 192.258 2.294 0 50 AEAA CN[C@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 100036955 IMYZQPCYWPFTAG-ATZCPNFKSA-N 167.296 2.421 0 50 AEAA fda Cc1cc(O)c(C=O)c(Cl)c1 144428095 JZPFGRAKQRYFQK-UHFFFAOYSA-N 170.595 2.167 0 50 AEAA Cc1cnnc(Cl)c1C(F)(F)F 1857781107 RESGMYNCXNFSKO-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA Sc1cccc(S)c1 388564 ZWOASCVFHSYHOB-UHFFFAOYSA-N 142.248 2.264 0 50 AEAA in-vitro Cc1nc(N)sc1C(C)(C)C 796560 WCDNODZFXIBEJD-UHFFFAOYSA-N 170.281 2.331 0 50 AEAA C1=CCOC2(CCCCC2)OC1 4578660 CTCFVVBASGCJPJ-UHFFFAOYSA-N 168.236 2.250 0 50 AEAA CCCOc1cccc([C@H](C)N)c1 19737245 GOORERYFOCDRFX-VIFPVBQESA-N 179.263 2.495 0 50 AEAA in-vitro O=C1CCc2cc(F)cc(F)c21 36437981 XWZGNWCKXLECBO-UHFFFAOYSA-N 168.142 2.094 0 50 AEAA in-vitro CCc1cc(F)c(O)c(F)c1 39088754 NKHUJLNUXPLXCE-UHFFFAOYSA-N 158.147 2.233 0 50 AEAA Nc1c(Cl)ncc2ccccc12 39116784 IRWRZLORRDTXHM-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro COc1cc(C)c(N)cc1Cl 65336854 YFEWGFONNOYUBN-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA COC(=O)/C=C/c1ccc(C)c(F)c1 133833532 JTGDBFUEJMKZES-AATRIKPKSA-N 194.205 2.320 0 50 AEAA COc1ccc(C(F)F)c(O)c1 212572201 XXELPFCLRPIGCA-UHFFFAOYSA-N 174.146 2.338 0 50 AEAA C[C@]1(C(=O)O)[C@@H]2Cc3ccccc3[C@@H]21 225507808 GLJUOVMZDLCEIZ-SCVCMEIPSA-N 188.226 2.047 0 50 AEAA in-vitro FC1(F)CCC2(CCCN2)CC1 238672563 XEYZPIBVNVCBQH-UHFFFAOYSA-N 175.222 2.318 0 50 AEAA Cc1cnc(SCC(F)F)nc1 307751637 OTJYYRXNSJFIDL-UHFFFAOYSA-N 190.218 2.142 0 50 AEAA CCSc1ccc(C(=O)O)cc1 119866 LDYCQBKCUOVGDA-UHFFFAOYSA-N 182.244 2.497 0 50 AEAA in-vitro O=C(O)CCc1ccccc1Cl 334879 KZMDFTFGWIVSNQ-UHFFFAOYSA-N 184.622 2.357 0 50 AEAA in-vitro COCCNCc1ccc(Cl)cc1 2555540 YAKIFYDDSQOBAF-UHFFFAOYSA-N 199.681 2.076 0 50 AEAA CCOc1cc(Cl)ccc1N 4369377 MOJMJIHMADVVCQ-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro O=C(O)c1c[nH]c2ccc(F)cc12 20269201 SDZBAXLIHRBNOV-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro c1ccc(OCCCNC2CC2)cc1 20361135 SKFNQRSKPBELPO-UHFFFAOYSA-N 191.274 2.208 0 50 AEAA CC(C)(O)c1ccccc1F 37379540 JNAFCVRVHMQOCR-UHFFFAOYSA-N 154.184 2.053 0 50 AEAA in-vitro CCc1n[nH]c(C)c1Br 49584951 YBYVROBZHKIUCI-UHFFFAOYSA-N 189.056 2.043 0 50 AEAA in-vitro Cc1ccc(CN)c(OCC2CC2)c1 51580779 GXAPIMYYDXLUEU-UHFFFAOYSA-N 191.274 2.243 0 50 AEAA in-vitro Clc1ccc2c(c1)C=NCC2 59911292 QVPMZULEYMEMKH-UHFFFAOYSA-N 165.623 2.315 0 50 AEAA CC(F)(F)CC1CCNCC1 212159973 QIYGKBWNBOUPHG-UHFFFAOYSA-N 163.211 2.031 0 50 AEAA CC(=O)c1cc(F)cc(C)c1F 263625105 WUBUPQZYXVNMCM-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA CC(=O)Cc1c[nH]c2ccccc12 161929 LDVHYJKRIKBISQ-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro CC(=O)Nc1c(C)cccc1C 388169 NRPTXWYBRKRZES-UHFFFAOYSA-N 163.220 2.262 0 50 AEAA in-vitro COC(=O)c1cc(C)cc(C)c1 389797 PEVXENGLERTHJE-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA in-vitro CC(C)[C@H](N)c1nc2ccccc2[nH]1 2338910 JDPVJORLNSVLOK-JTQLQIEISA-N 189.262 2.219 0 50 AEAA in-vitro CSC(C)(C)CC(C)=O 2509980 DHANVOSHQILVNQ-UHFFFAOYSA-N 146.255 2.107 0 50 AEAA endogenous,in-man CCC[C@@H](C)[C@@H](O)CC 3860615 BKQICAFAUMRYLZ-SFYZADRCSA-N 130.231 2.194 0 50 AEAA Cc1ccc2c(c1O)CCC2 5782166 UGAKSUDKRHFNQW-UHFFFAOYSA-N 148.205 2.189 0 50 AEAA CCC[C@H](C)c1nnc(N)s1 7262957 HOHNTLTVCFMTLE-YFKPBYRVSA-N 171.269 2.024 0 50 AEAA in-vitro C[C@@H](N)c1cn(C)c2ccccc12 11920654 JIKMCZHPLQRBBE-MRVPVSSYSA-N 174.247 2.198 0 50 AEAA Clc1ccccc1O[C@H]1CCNC1 14632093 APUWIMBTIDIKKZ-QMMMGPOBSA-N 197.665 2.081 0 50 AEAA in-vitro N[C@@H]1CCCC[C@@H]1Oc1ccccc1 19280098 BGJCAFDTQVYZEX-NEPJUHHUSA-N 191.274 2.335 0 50 AEAA in-vitro CCC(C)(CC)OC(C)=O 34121864 DDQMXZFITHIRCN-UHFFFAOYSA-N 144.214 2.128 0 50 AEAA CC(C)NCC1CC(F)(F)C1 306755819 LNOAKUGZFHQZHX-UHFFFAOYSA-N 163.211 2.030 0 50 AEAA C=CC(=O)N[C@H](C)[C@]12CCCC[C@H]1C2 709247534 OKHGXPSPWHUTCW-JFGNBEQYSA-N 193.290 2.257 0 50 AEAA Cc1cccc(O)c1Cl 1999368 HKHXLHGVIHQKMK-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA OCCSc1ccc(F)cc1F 2511124 UVBHERCKIXORRQ-UHFFFAOYSA-N 190.214 2.049 0 50 AEAA Nc1c(Cl)ccc(O)c1Cl 2526841 SYRZWFBWUASJJI-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro O=C1CC[C@H]2CCCC[C@@H]12 5133966 ATKSQUYIHKMKTG-HTQZYQBOSA-N 138.210 2.156 0 50 AEAA Cc1cccc(-c2nnc(S)o2)c1 6508911 ZWFUVAUYXCCMQQ-UHFFFAOYSA-N 192.243 2.334 0 50 AEAA in-vitro Fc1ccc2[nH]c(=S)[nH]c2c1 9927090 XTTJBCKSGKYUMN-UHFFFAOYSA-N 168.196 2.365 0 50 AEAA in-vitro COc1ccc(F)c(O)c1Cl 38529649 YJSDVAWUSTVUQS-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA in-vitro Cc1ccc(OC[C@H](N)C2CC2)cc1 68902447 VBBNETIHJBVJRF-LBPRGKRZSA-N 191.274 2.111 0 50 AEAA C[Si](C)(C)c1cccs1 169743150 OANGLGSZPSFVDY-UHFFFAOYSA-N 156.326 2.293 0 50 AEAA O=C(O)c1sccc1C(=O)C1CC1 261507912 NQJMWHKWVCLTPM-UHFFFAOYSA-N 196.227 2.039 0 50 AEAA COC(=O)[C@@H](C)Sc1ccccc1 396308 QRANRVOUOAPAEV-MRVPVSSYSA-N 196.271 2.340 0 50 AEAA CCC(=O)Nc1ccc(C(C)=O)cc1 493224 MZWPYWAEYRHZBJ-UHFFFAOYSA-N 191.230 2.238 0 50 AEAA in-vitro C[C@@H]1CCCN1C(=O)OC(C)(C)C 1442947 PPUYUEPZGGATCN-MRVPVSSYSA-N 185.267 2.406 0 50 AEAA in-vitro CC[C@H](C)[C@@](C)(O)CC 1632726 FJXOYCIYKQJAAF-YUMQZZPRSA-N 130.231 2.194 0 50 AEAA in-vitro C=C/C=C/CC 2006406 AHAREKHAZNPPMI-AATRIKPKSA-N 82.146 2.139 0 50 AEAA CCCC(=O)c1ccncc1 2039309 FHHKAXDNIISDHM-UHFFFAOYSA-N 149.193 2.064 0 50 AEAA in-vitro Oc1cc(Cl)ccc1F 2528619 OYEGPBZYKCARCW-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro CC(C)c1cccc(N)c1 2575261 XCCNRBCNYGWTQX-UHFFFAOYSA-N 135.210 2.392 0 50 AEAA in-vitro Cc1cc(C=O)c(C)s1 2581119 WVIQPBIZBQRJAD-UHFFFAOYSA-N 140.207 2.177 0 50 AEAA in-vitro O=Cc1c[nH]nc1-c1ccc(F)cc1 4243132 CMXTUUXWJBLVEH-UHFFFAOYSA-N 190.177 2.028 0 50 AEAA CC(C)(C)c1ccc(C(=O)O)cc1N 4773483 QSLBIRSOUBACFK-UHFFFAOYSA-N 193.246 2.265 0 50 AEAA in-vitro C[C@@H](N)Cc1cc2ccccc2o1 6494125 QGLBWEFCBFEAPH-MRVPVSSYSA-N 175.231 2.323 0 50 AEAA in-vitro CC(C)COc1cccc(N)c1 6679763 XWYOPVIODQBPPI-UHFFFAOYSA-N 165.236 2.304 0 50 AEAA in-vitro Cc1cccc2c1cc(C(=O)O)n2C 8415503 IHZAGSISYYKXQJ-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA in-vitro O=Cc1ncc(C(F)(F)F)cc1F 95093436 NMMYIIVJQJETLJ-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA in-vitro OCC1(C(F)(F)F)CCCCC1 144586591 MPRWQIILGRHOAG-UHFFFAOYSA-N 182.185 2.492 0 50 AEAA c1cc(-c2nc3ccncc3[nH]2)ccn1 290037 NEAHTABRXFKZGG-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA CCC(=O)c1ccccc1NC(C)=O 398650 OJXMCSPWMCGQOB-UHFFFAOYSA-N 191.230 2.238 0 50 AEAA O=C1CCCCN1Cc1ccccc1 403304 MLEGMEBCXGDFQT-UHFFFAOYSA-N 189.258 2.199 0 50 AEAA in-vitro OCc1ccc(-c2ccccn2)cc1 1437365 BESAKUXOHCFPAA-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA in-vitro Cc1ccccc1N=O 3860654 TWLBRQVYXPMCFK-UHFFFAOYSA-N 121.139 2.393 0 50 AEAA Brc1nccc2[nH]ccc12 14985680 NSMUYOMTEILLCK-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Nc1cccc(Br)c1F 16159705 HYPQOSVTIONWSN-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro Cc1cccc(OCCNC2CC2)c1 20361142 LUVQDOPJNGGUDF-UHFFFAOYSA-N 191.274 2.126 0 50 AEAA CCc1ccc2c(c1)CCC2=O 34617838 XORGYZYRXXTLOB-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA CCNC(=S)N(C)c1ccccc1 71773128 RBKHPXPHVGONSE-UHFFFAOYSA-N 194.303 2.017 0 50 AEAA O=Cc1cc(F)cc(F)c1Cl 83351216 YWAGCVHOCDJVSR-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA CC[C@@H]1CCCCN1C[C@H]1CCCN1 227648398 FCJGOADSNIRJKH-VXGBXAGGSA-N 196.338 2.003 0 50 AEAA Nc1ncc(-c2ccc(O)cc2)s1 231512051 OQUYKQMJRHCOOA-UHFFFAOYSA-N 192.243 2.098 0 50 AEAA Nc1cccc(C(F)(F)F)c1C=O 299889462 JSHJUUMWQNKGFU-UHFFFAOYSA-N 189.136 2.100 0 50 AEAA Cc1cccc2c(CC(=O)O)c[nH]c12 1577685 LNBQFYNLWIFQGI-UHFFFAOYSA-N 189.214 2.103 0 50 AEAA in-vitro CC(C)CC(C)(C)CO 1667607 CWPPDTVYIJETDF-UHFFFAOYSA-N 130.231 2.051 0 50 AEAA Cc1ccc(C=O)cc1C 2146875 POQJHLBMLVTHAU-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA in-vitro COc1ccc(C)c(F)c1 2512464 WQOHEWKWIJOAHQ-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CNCC3 4201294 ZZNXMXVBVZSXEL-UHFFFAOYSA-N 186.258 2.122 0 50 AEAA in-vitro Cc1ccccc1CNC1CC1 16362682 WYQUCNZBUBLJHN-UHFFFAOYSA-N 161.248 2.247 0 50 AEAA in-vitro CC(C)NCCOc1ccccc1 19091293 WVFGRNGNOVCUFS-UHFFFAOYSA-N 179.263 2.063 0 50 AEAA in-vitro Cc1ncnc(Cl)c1Cl 36437807 SIUNBOQRQYAIJI-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro CCOc1cc(F)c(O)cc1F 39129544 WKWDRPSHBBFMSA-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA COC(=O)c1nccc2ccccc12 43512883 WJHGJDGITRCZLH-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro CCN(CC)c1ccc(C(=O)O)cc1 53943723 LNYTUARMNSFFBE-UHFFFAOYSA-N 193.246 2.231 0 50 AEAA COC(=O)/C=C/c1cccc(C)c1 82237498 WNPZREZPHDCWRC-VOTSOKGWSA-N 176.215 2.181 0 50 AEAA in-vitro COc1ncc(Cl)cc1C 95763957 ZZDAXYOAKDLVDM-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA C/C=C\CCCCCO 115387990 SHPVOXFREBUEHB-IHWYPQMZSA-N 128.215 2.115 0 50 AEAA CCN(C(C)C)[C@H]1CC(=O)CC[C@H]1C 725363130 YDTCTYYEUPQJMO-PWSUYJOCSA-N 197.322 2.474 0 50 AEAA Cc1ccc(C(C)(C)O)cc1 1596590 XLPDVYGDNRIQFV-UHFFFAOYSA-N 150.221 2.222 0 50 AEAA endogenous,in-man CC(C)[C@H]1CC[C@H](C)CCN1 5179816 SYLDGZKLJZOUTQ-VHSXEESVSA-N 155.285 2.421 0 50 AEAA in-vitro CCC1CCC(NCCOC)CC1 19881154 SMPQSHBIXUJMAC-UHFFFAOYSA-N 185.311 2.191 0 50 AEAA C=COCc1ccccc1 37633565 AZDCYKCDXXPQIK-UHFFFAOYSA-N 134.178 2.347 0 50 AEAA in-vitro CCc1cccc(Br)n1 39348611 TYOSQEKDQKYBLX-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA Cc1cn(C)c2cc(N)ccc12 76593731 TXIPAHZRTFCUHA-UHFFFAOYSA-N 160.220 2.069 0 50 AEAA CC(C)(C)OC(=O)N1C[C@H]2C=C[C@H]1C2 100007242 ZATXHTCUZAWODK-IUCAKERBSA-N 195.262 2.182 0 50 AEAA in-vitro C[C@@H]1C[C@H](C(=O)O)Nc2ccccc21 136394267 DOXYHURBRZTRMV-GMSGAONNSA-N 191.230 2.059 0 50 AEAA Nc1cc(F)c(F)c(Cl)c1F 238681497 ZIQAHJLVVSQDON-UHFFFAOYSA-N 181.544 2.340 0 50 AEAA Cc1ccc(C(=O)CCC(=O)O)cc1 98250 OEEUWZITKKSXAZ-UHFFFAOYSA-N 192.214 2.043 0 50 AEAA biogenic,in-vitro CCOc1ccc(F)cc1 393902 PURLWQWDGIIYBG-UHFFFAOYSA-N 140.157 2.224 0 50 AEAA in-vitro Cc1cc(N)ccc1NC(=O)C(C)C 569979 IMKZAFWTXVBTQL-UHFFFAOYSA-N 192.262 2.172 0 50 AEAA in-vitro CCCC[C@@H]1CCCCC(=O)N1 2160366 AAIFNMVVDDVHDJ-SECBINFHSA-N 169.268 2.235 0 50 AEAA CC(C)NCc1ccc(F)cc1 2568487 IDZSJVHMHRLKIU-UHFFFAOYSA-N 167.227 2.324 0 50 AEAA in-vitro CCCONC(=O)Nc1ccccc1 5469213 KMKLUORRTVNZQI-UHFFFAOYSA-N 194.234 2.150 0 50 AEAA NC1(C2CCCCC2)CC1 19093005 HXCXNQLYGHWDNM-UHFFFAOYSA-N 139.242 2.058 0 50 AEAA in-vitro CCc1cccc2ccc[n+]([O-])c12 86033153 LZEBWZDDNNWJJK-UHFFFAOYSA-N 173.215 2.036 0 50 AEAA in-vitro CC(C)C(=O)[C@@H]1C[C@@H](C)CCC1=O 112750708 ONSBAAAMUUZBQX-DTWKUNHWSA-N 182.263 2.217 0 50 AEAA COc1nc(C)c(C=O)c(C)c1Cl 1536221823 INYUMUASRBPQNV-UHFFFAOYSA-N 199.637 2.173 0 50 AEAA CCOC1(C)Oc2ccccc2O1 402002 CIRZUFDZFFLOOU-UHFFFAOYSA-N 180.203 2.168 0 50 AEAA CC(C)[C@@H](N)c1nc2ccccc2[nH]1 2338912 JDPVJORLNSVLOK-SNVBAGLBSA-N 189.262 2.219 0 50 AEAA in-vitro Cc1cc(C=O)ccc1Cl 2581075 XEBIOIKLNGZROU-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro Cc1ccc(CC2(N)CC2)cc1 8737728 WXLBBEOVYBPBGW-UHFFFAOYSA-N 161.248 2.029 0 50 AEAA in-vitro Cc1c(N)cccc1N1CCCC1 19094180 DTXKVZYRUSCUAK-UHFFFAOYSA-N 176.263 2.177 0 50 AEAA in-vitro O=C(O)Cc1ccc(C2CC2)cc1 72233107 GPLBEAZWBXIBCQ-UHFFFAOYSA-N 176.215 2.191 0 50 AEAA O=C(O)[C@@H]1CC=CC[C@H]1C(F)(F)F 238648680 UIDABFKCGLTQFA-PHDIDXHHSA-N 194.152 2.216 0 50 AEAA Cc1noc(-c2ccccc2)n1 314780 ZTWRWSTUMWZTAU-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA in-vitro COc1ccc(CNC(C)C)cc1 4298819 RVROZYOHWNUUNB-UHFFFAOYSA-N 179.263 2.193 0 50 AEAA in-vitro CCc1ccnc(Br)c1 6711616 JMDIWBIWPAAWHP-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro CC[C@H](Cc1ccccc1)NC 32219209 ONNVUALDGIKEIJ-LLVKDONJSA-N 163.264 2.227 0 50 AEAA in-vitro CCCCNc1ncc(Cl)cn1 93536298 HHNPCVFXDOZLFI-UHFFFAOYSA-N 185.658 2.342 0 50 AEAA [CH]1[CH][C]2CC3CC(C3)[C]2[CH]1 104305776 AMPKUOFYZCBBKN-UHFFFAOYSA-N 131.198 2.192 0 50 AEAA Cc1[nH]c2ccc(N)cc2c1C 394525 NEFAZJJIHDDXKM-UHFFFAOYSA-N 160.220 2.367 0 50 AEAA CC[C@H](Oc1ccccc1C)C(=O)O 556199 IHCFDXGPIABNTN-VIFPVBQESA-N 194.230 2.237 0 50 AEAA in-vitro O=C(O)c1scc2c1CCCC2 4277296 ZBNTUDLPJCXPNF-UHFFFAOYSA-N 182.244 2.325 0 50 AEAA in-vitro Cc1occ(C(F)(F)F)c1C(=O)O 26506525 HYQRECPLHAOWIE-UHFFFAOYSA-N 194.108 2.305 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2 100014262 DTGKSKDOIYIVQL-NQMVMOMDSA-N 154.253 2.194 0 50 AEAA in-vitro COC(=O)c1cc(Cl)c(C)cc1N 222223544 FBJHURWTCNZWAV-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA FC1=CCCN(Cc2cncs2)C1 306183238 YXLNZSDMSBGEPP-UHFFFAOYSA-N 198.266 2.202 0 50 AEAA CC(C)c1noc(NCC2CC2)n1 306469556 PDPFWYGSQJQWOA-UHFFFAOYSA-N 181.239 2.015 0 50 AEAA CC1=N/C(=C/c2ccccc2)C(=O)O1 47878 BWQBTJRPSDVWIR-JXMROGBWSA-N 187.198 2.003 0 50 AEAA Oc1ccc2cc(O)ccc2c1 74155 MNZMMCVIXORAQL-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA biogenic,in-vitro c1cncc(CN2CCCCCC2)c1 238620 MFQTUGIPPFHUAK-UHFFFAOYSA-N 190.290 2.458 0 50 AEAA CC1(C)C[C@@H](O)c2ccccc2O1 260336 COJJXYXOKBNPCL-SECBINFHSA-N 178.231 2.281 0 50 AEAA in-vitro O[C@@H]1CCC=CCCC=CCC[C@H]1O 394538 BHYILZSOXKSYCF-VXGBXAGGSA-N 196.290 2.175 0 50 AEAA CCC(CC)[C@H](O)CC 1627090 BOJLCKCCKQMGKD-MRVPVSSYSA-N 130.231 2.194 0 50 AEAA in-vitro C[C@H](N)c1ccc(Cl)cc1 1675290 PINPOEWMCLFRRB-LURJTMIESA-N 155.628 2.360 0 50 AEAA in-vitro C[C@@H]1Cc2ccccc2C1=O 2043598 BEKNOGMQVKBMQN-SSDOTTSWSA-N 146.189 2.062 0 50 AEAA in-vitro C[C@H]1CCC(=O)C[C@H]1C 4748111 ZDCYWXYPRPCJOY-NKWVEPMBSA-N 126.199 2.012 0 50 AEAA Cc1cc(Cl)c(C(=O)O)cc1F 34119714 WUQWRURRTPWWGH-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro COC(=O)c1cccc2[nH]c(C)cc12 36420258 UMXDBGWXIQPJKK-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro COc1cc(Cl)cc(F)c1C=O 95830479 ARMRZTZXCQORCY-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA COc1c(C(=O)O)cccc1C1CC1 145427022 YFGMLLQSLYCAOT-UHFFFAOYSA-N 192.214 2.271 0 50 AEAA Cc1cccnc1NC(=O)C(C)(C)C 1392843 ZBCUAOCZXRLXRZ-UHFFFAOYSA-N 192.262 2.375 0 50 AEAA in-vitro CCc1cccc(C)c1N 2014545 JJVKJJNCIILLRP-UHFFFAOYSA-N 135.210 2.140 0 50 AEAA N=C(N)c1ccc(Cl)cc1Cl 2599227 NBWXTNUNIXZQKB-UHFFFAOYSA-N 189.045 2.277 0 50 AEAA in-vitro Cc1ccc2c(c1)NCCC2 4710162 SYFXGQYGECZNFQ-UHFFFAOYSA-N 147.221 2.353 0 50 AEAA in-vitro Cc1ccc(NC(=O)C(C)C)cc1N 8703517 KHJLEHDUSLUNKD-UHFFFAOYSA-N 192.262 2.172 0 50 AEAA in-vitro CCCCOCC[C@H]1CCCCN1 15442128 LJVABYDBMYMAOQ-LLVKDONJSA-N 185.311 2.335 0 50 AEAA in-vitro Cc1noc(-c2ccc(Cl)nc2)n1 19092448 ZEDUANSVWZDGHK-UHFFFAOYSA-N 195.609 2.093 0 50 AEAA in-vitro CCCOc1ccc(O)c(F)c1F 21985200 XEPZDQDZRNREGA-UHFFFAOYSA-N 188.173 2.459 0 50 AEAA O=Cc1cc(F)c(Cl)c(F)c1 36532791 RFARYBRXGROFNC-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro O=C(O)C1(CC(F)(F)F)CCC1 86350215 XRIDSIZKSOTJFF-UHFFFAOYSA-N 182.141 2.194 0 50 AEAA CC(C)[C@@H]1NC(=O)C12CCCCC2 299805470 PLZMQTVAVKJLSB-VIFPVBQESA-N 181.279 2.091 0 50 AEAA O=C1c2ccccc2-c2cnccc21 2017267 FVUGGEIGQCQEBB-UHFFFAOYSA-N 181.194 2.293 0 50 AEAA in-vitro COc1c(C)cccc1[C@H]1CCCN1 3732363 CRQMPBRKWTVVTJ-LLVKDONJSA-N 191.274 2.428 0 50 AEAA in-vitro Cc1csc(Br)n1 4198760 KLFWJAAGXUDNIS-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CCCNCc1ccsc1 7262419 MZIXPNLTNGCJTB-UHFFFAOYSA-N 155.266 2.248 0 50 AEAA in-vitro Nc1nc2ccc(Cl)cc2o1 8614805 QDMXVLGVKMTTIT-UHFFFAOYSA-N 168.583 2.063 0 50 AEAA in-vitro CC1(C)C[C@@H]2C(=O)OC(C)(C)[C@@H]2C1 71786129 FZYYPJBMFLTQOI-JGVFFNPUSA-N 182.263 2.374 0 50 AEAA O=C(O)c1cc2cc[nH]c2cc1F 136351718 MDHOVFSMMFAXIY-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA Cc1nc2c(F)cccc2o1 150101685 XGJVKAJFMHDNEM-UHFFFAOYSA-N 151.140 2.275 0 50 AEAA NC[C@H]1CCCC(F)(F)CC1 306708686 LBVLGUBLMDSXJD-ZETCQYMHSA-N 163.211 2.161 0 50 AEAA CCNC(=S)Nc1ccc(F)cc1 75473 XRVNUUHZOBJAQT-UHFFFAOYSA-N 198.266 2.132 0 50 AEAA OCc1ccc(-c2cccnc2)cc1 1437371 ZHIJCVCCKVZBHE-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA in-vitro CCCC[P@@](=O)(O)c1ccccc1 2485681 OBQIMLAGVUXZMH-UHFFFAOYSA-N 198.202 2.382 0 50 AEAA NC[C@H]1CCCc2ccccc21 13473098 FSEUPTSLGGJFNX-SNVBAGLBSA-N 161.248 2.065 0 50 AEAA in-vitro Cc1c(N)ccc2[nH]ccc12 20446338 LLUMZCODEQVYRF-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA Cc1ccc2cc(C(=O)O)cnc2c1 32099649 QJHXTZODJCAGBE-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro Cn1c(C(=O)O)cc2c(F)cccc21 32501254 XVDTYNUXKKGOSU-UHFFFAOYSA-N 193.177 2.016 0 50 AEAA in-vitro COC(=O)CCc1ccc(C)cc1 33992233 ZYODXRYBYZMUNL-UHFFFAOYSA-N 178.231 2.101 0 50 AEAA in-vitro Cc1c(Cl)ccc(C=O)c1O 143170864 CMRAVGACEPRQIK-UHFFFAOYSA-N 170.595 2.167 0 50 AEAA O[C@@H]1CC2(CCC2)Oc2ccccc21 160733918 CDYBBWZDEILKRO-SNVBAGLBSA-N 190.242 2.425 0 50 AEAA C=CC(=O)N1CCCCCCCC1 165803793 AXRYGWFMYFTBGP-UHFFFAOYSA-N 181.279 2.355 0 50 AEAA Cc1cc(F)c(C(=O)O)c(Cl)c1 238523659 XKGVIYRCDLHQMB-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA C1=C[C@H]2[C@@H]3[C@@H]1[C@@H]1CC[C@@H]2[C@H]31 257355500 AYKVMHOCHHTHQN-UXRPAEDSSA-N 132.206 2.074 0 50 AEAA CC[C@H](N)[C@]1(O)CCC[C@@H](C)CC1 958528590 VTTBEXYOHQEXNO-VWYCJHECSA-N 185.311 2.055 0 50 AEAA O=C(O)c1cccc(-n2cccc2)c1 158956 PODFNQCZFHLJPH-UHFFFAOYSA-N 187.198 2.176 0 50 AEAA in-vitro O=C(O)CCCOCc1ccccc1 2379627 CXEFZVVLTJQWBF-UHFFFAOYSA-N 194.230 2.068 0 50 AEAA in-vitro COc1cc(N)ccc1-n1cccc1 4414292 NOBCTSCRGHBJBX-UHFFFAOYSA-N 188.230 2.068 0 50 AEAA in-vitro O[C@H]1C/C=C\CC/C=C/CCC[C@@H]1O 4578963 JLFYUWDLQLQRLO-BYEQIZSISA-N 196.290 2.175 0 50 AEAA CC/C=C\CCOC(=O)CC 14438703 LGTLDEUQCOJGFP-WAYWQWQTSA-N 156.225 2.296 0 50 AEAA endogenous,in-man Cc1cc(F)c2cn[nH]c2c1 14984707 OTGJUTKIPURIBB-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA in-vitro O=C1CCc2ccc3c(c21)CCC3 39258712 QDEISAZPXZUVLZ-UHFFFAOYSA-N 172.227 2.304 0 50 AEAA in-vitro CCc1cc(Br)ccn1 42750201 TVRGNBFSOZCSSE-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro Cc1ncc(Cl)nc1Cl 88189371 TYXFTSUECGCLEV-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA CN[C@H](C)C(=O)c1cccc(C)c1C 95705019 APVRHNHXZXFDLN-SNVBAGLBSA-N 191.274 2.094 0 50 AEAA in-vitro C[C@@]1(c2ccccc2)CC[C@@H]1N 238501845 MRWGCJNNCDRUSW-QWRGUYRKSA-N 161.248 2.065 0 50 AEAA COC(=O)[C@@H]1Cc2ccc(Cl)cc21 261306704 UVKJZSLYMXZQFD-SECBINFHSA-N 196.633 2.153 0 50 AEAA Fc1cc2nccnc2cc1Cl 521398299 YMZUNEJYGLQSKA-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA NC(=O)c1ccc(Cl)cc1Cl 153546 XXFUNTSOBHSMBU-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro Cc1cc(O)c(C)c(C)c1O 391993 AUFZRCJENRSRLY-UHFFFAOYSA-N 152.193 2.023 0 50 AEAA CC(C)C[C@@H](O)C(C)C 1615754 SNKTZHPOKPYBPT-MRVPVSSYSA-N 130.231 2.049 0 50 AEAA in-vitro C[C@@H](N)c1ccc(OC(F)F)cc1 12401879 RTLQRHINHVOHHH-ZCFIWIBFSA-N 187.189 2.308 0 50 AEAA in-vitro CCOc1ccc([C@@H](N)CC)cc1 13330581 CXGWGKBEIXPOKA-NSHDSACASA-N 179.263 2.495 0 50 AEAA in-vitro Cc1ccc(NC(N)=O)c(Cl)c1 20471363 GSZGJDUQVBEPBW-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA CCNc1ccc2ncccc2c1N 37377484 WGKVAMDURIFSKA-UHFFFAOYSA-N 187.246 2.249 0 50 AEAA CC(=O)c1cnc(Cl)c(C)c1 95763798 TWEZOYOBQZZFBF-UHFFFAOYSA-N 169.611 2.246 0 50 AEAA CCN1CCc2cc(C(C)=O)ccc21 162303854 MAOFUSDBCSVDOE-UHFFFAOYSA-N 189.258 2.272 0 50 AEAA Nc1cc(C2CC3(CCC3)C2)[nH]n1 238639098 TWAAXCLILWMBPI-UHFFFAOYSA-N 177.251 2.040 0 50 AEAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CC1 251796970 LUEJDEYBDKXERR-WCABBAIRSA-N 195.306 2.337 0 50 AEAA CC(C)[C@@H](C)N(C)c1nccnc1F 402590924 DYWPNWULVAOVOY-MRVPVSSYSA-N 197.257 2.096 0 50 AEAA C[C@@]12NCC[C@@]1(C)c1ccccc1N2 270800 YRGOWDBYXNBWFD-RYUDHWBXSA-N 188.274 2.079 0 50 AEAA biogenic CCN[C@H](C)Cc1ccc(OC)cc1 3643230 USBWBBAUWVUJLA-SNVBAGLBSA-N 193.290 2.236 0 50 AEAA in-vitro Fc1ccccc1C[C@H]1CCCN1 3732377 QCUXMVRXZZBSCE-SNVBAGLBSA-N 179.238 2.120 0 50 AEAA in-vitro C[C@@H]1C[C@H](C(=O)O)[C@H]2CCC[C@@H]21 5211499 ALROYFVGHBWREY-HXFLIBJXSA-N 168.236 2.143 0 50 AEAA Cc1csc(Cl)n1 12505746 SYDUUJIIXIOTQT-UHFFFAOYSA-N 133.603 2.105 0 50 AEAA in-vitro CN[C@@H](C)c1ccc(C)s1 19276572 HXZNXVVQSBMWBC-ZETCQYMHSA-N 155.266 2.337 0 50 AEAA in-vitro Cc1ccc2c(c1C)OCC[C@H]2O 33494983 NYJUGYSYOGMLQT-SNVBAGLBSA-N 178.231 2.119 0 50 AEAA CCOc1cc(F)c(C=O)c(F)c1 38529890 SHCJRMIWXNHWJF-UHFFFAOYSA-N 186.157 2.176 0 50 AEAA in-vitro Oc1cc2cc(F)ccc2cn1 38537133 BOIWWELBMIJQOV-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro Cc1c(C=O)ccc(F)c1F 91365346 WIUFZEFAGLDRBV-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA Cc1cccc([C@H]2NC[C@@H]2C)c1 259227796 OONRUXKGIJCBIY-ONGXEEELSA-N 161.248 2.275 0 50 AEAA CCO[C@@H]1CC(=O)CC[C@@H]1C(C)C 725363117 YEBOXHJYWGNRSU-GHMZBOCLSA-N 184.279 2.417 0 50 AEAA O=C(O)c1c(O)ccc2ccccc12 155999 UPHOPMSGKZNELG-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA O[C@H](c1ccccc1)c1ccccn1 239417 UYESUYBXKHPUDU-GFCCVEGCSA-N 185.226 2.163 0 50 AEAA c1ccc(CN2CCCC2)cc1 2581987 CWEGCQIIDCZZED-UHFFFAOYSA-N 161.248 2.282 0 50 AEAA in-vitro Cc1ccc(C(F)(F)F)nc1 21985793 HALCBPJUGWBVBU-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro CCSc1ncc(Cl)cn1 95100001 XFVGKMKLJUAOET-UHFFFAOYSA-N 174.656 2.242 0 50 AEAA c1ccc(CN2C[C@@H]3C[C@H]3C2)cc1 100046384 OQEHGZOASMRNJW-RYUDHWBXSA-N 173.259 2.138 0 50 AEAA in-vitro CC[C@@H]1Oc2c(F)ccc(F)c2C1=O 113208663 SLMBEKLCRFQGSW-ZETCQYMHSA-N 198.168 2.319 0 50 AEAA CC(C)[C@@H]1NCC12CCSCC2 725378689 GWEUYUUZILGGQJ-VIFPVBQESA-N 185.336 2.128 0 50 AEAA Nc1ccc(C(F)(F)F)cc1 164442 ODGIMMLDVSWADK-UHFFFAOYSA-N 161.126 2.288 0 50 AEAA in-vitro COc1ccc(C=O)cc1Cl 586297 WYVGYYIZXPXHAZ-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CCCc1ccc(O)cc1 1692500 KLSLBUSXWBJMEC-UHFFFAOYSA-N 136.194 2.345 0 50 AEAA endogenous,in-man CCCCC[C@H](O)C(F)(F)F 2565678 YFVHSPAONQXAIB-LURJTMIESA-N 170.174 2.490 0 50 AEAA COc1cncc2ccccc12 5586970 YZGFLHYYILUCCS-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro C[C@@H](CCN)c1ccccc1 11629488 HJMCIHLESAJJQL-VIFPVBQESA-N 149.237 2.139 0 50 AEAA in-vitro Nc1ccc(N2CCCCCC2)nc1 11757350 OZECTFWTIKJUJU-UHFFFAOYSA-N 191.278 2.044 0 50 AEAA in-vitro CCOc1cc(C)cc(O)c1 13520297 QTDLKJKJXKPGOG-UHFFFAOYSA-N 152.193 2.099 0 50 AEAA Cc1cccc(CSCCO)c1 19094212 YQWYSHSYARCPBS-UHFFFAOYSA-N 182.288 2.221 0 50 AEAA in-vitro CCOC(=O)NC[C@@]1(C)C=CCC1 45070434 MWAGSISOBXLHAR-JTQLQIEISA-N 183.251 2.089 0 50 AEAA Nc1cnc(C(F)(F)F)cc1Cl 49581967 XKRQUYRYIFNHNV-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro O=C1C[C@@H]2CC[C@H]3CC[C@@H]1[C@@H]32 71785806 XEVIFVDDUHEJAP-GHCJXIJMSA-N 150.221 2.012 0 50 AEAA C[S@@](=N)(=O)c1cccc(Cl)c1 521399470 QULXQZIRHOOTOZ-LLVKDONJSA-N 189.667 2.375 0 50 AEAA COC(=O)c1ccc(Cl)c(F)c1 162652 ZVXWVVRTWLVZKV-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro CCOc1ccc(Cl)cc1N 1628258 UZEGGYTUIIXOIX-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro C1=C[C@H]2O[C@@H]1c1ccccc12 1674472 JWCGDNHAPBZVHD-AOOOYVTPSA-N 144.173 2.369 0 50 AEAA CCC(=O)c1ccc(C)o1 2510296 BXLPZYAVKVFXEO-UHFFFAOYSA-N 138.166 2.181 0 50 AEAA in-vitro c1ccc(-c2cn[nH]c2)cc1 3164652 GPGKNEKFDGOXPO-UHFFFAOYSA-N 144.177 2.077 0 50 AEAA in-vitro C[C@H]1C[C@@H](C)NC(C)(C)C1 4416550 NGBCPOUXXDBLMT-JGVFFNPUSA-N 141.258 2.173 0 50 AEAA C[C@@H]1Cc2cc([C@@H](C)N)ccc2O1 6523832 CVNWHOLBLSNSPO-HTQZYQBOSA-N 177.247 2.030 0 50 AEAA in-vitro O=C(O)c1cc2occc2cc1F 117773453 HLWYOECYLYMHKX-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA CC(C)=C[C@@H]1C[C@@H]2C[C@H]2C1=O 248151466 BQQHXKCKJZJHLC-IWSPIJDZSA-N 150.221 2.178 0 50 AEAA CCCOc1ncc(O)cc1Cl 261493800 JPOVIMFLLXWPFS-UHFFFAOYSA-N 187.626 2.229 0 50 AEAA O=C(c1ccco1)N1CCCCCC1 235922 KQDLQXUKRQCGOE-UHFFFAOYSA-N 193.246 2.296 0 50 AEAA O=C1c2ccccc2-c2cccnc21 525440 CPDVQPDRWLRLIX-UHFFFAOYSA-N 181.194 2.293 0 50 AEAA CN1CC=C(c2ccccc2)CC1 968184 PLRACCBDVIHHLZ-UHFFFAOYSA-N 173.259 2.406 0 50 AEAA in-vivo NC(=S)c1ccc2ccccc2c1 1571121 ZQGJZFKITDDUEH-UHFFFAOYSA-N 187.267 2.474 0 50 AEAA COCSc1ccccc1 2166858 QPXQVNXSQCRWEV-UHFFFAOYSA-N 154.234 2.383 0 50 AEAA in-vitro CNC(=S)Nc1ccc(C)cc1C 2390495 HZAOAIZJMMTSFN-UHFFFAOYSA-N 194.303 2.220 0 50 AEAA Cc1cccnc1C[C@H]1CCCCN1 4234845 VOYJHTZESOYWER-LLVKDONJSA-N 190.290 2.075 0 50 AEAA Clc1ccc2c(c1)OCCO2 39147787 IAMGLKFTCUZWQO-UHFFFAOYSA-N 170.595 2.111 0 50 AEAA CC1=CCCC[C@H]1[C@@H](C)O 45070286 DEDPOHJSMVSIGS-RKDXNWHRSA-N 140.226 2.114 0 50 AEAA Cc1nc2ccc(F)c(F)c2n1C 75972652 BDSHFQPNCDFIKE-UHFFFAOYSA-N 182.173 2.160 0 50 AEAA in-vitro O=C(O)CCCc1ccccc1 56568 OBKXEAXTFZPCHS-UHFFFAOYSA-N 164.204 2.094 0 50 AEAA endogenous,fda CC1(C)CC1(C)C 2169738 JCHUCGKEGUAHEH-UHFFFAOYSA-N 98.189 2.443 0 50 AEAA Cc1ccc(N)cc1-n1cccc1 4414288 NEQLOMKLDPPIFV-UHFFFAOYSA-N 172.231 2.368 0 50 AEAA Nc1ccc2cc(Cl)ccc2n1 13584271 QXGSBXTUXCTJII-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCCCc1cccc(N)n1 21982414 DYUWACXYDOBYEN-UHFFFAOYSA-N 150.225 2.006 0 50 AEAA in-vitro Cc1nc(Cl)nc2c1CCCC2 42383610 WUBUBHNBFMEVNX-UHFFFAOYSA-N 182.654 2.317 0 50 AEAA in-vitro Cc1ccc(CO)c(Cl)c1 98095667 VVAVRWRWRCLETL-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro Cc1nocc1CN1CCC=C(F)C1 334274059 ARVSERYETPTFIX-UHFFFAOYSA-N 196.225 2.042 0 50 AEAA CCOC(=O)c1ccc(F)cc1F 167238 OPQFYGPAOVCNEQ-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA in-vitro Cc1cc2cc(C(=O)O)ccc2o1 812778 JTNYNAOEJXGMCQ-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro CCN(C(C)=O)c1ccccc1C 1097921 RYXUDYGBXVDETA-UHFFFAOYSA-N 177.247 2.368 0 50 AEAA CC(C)[C@@H]1CC[C@H](C)CCN1 1711575 SYLDGZKLJZOUTQ-UWVGGRQHSA-N 155.285 2.421 0 50 AEAA in-vitro COC(=O)Cc1ccccc1Cl 2508302 KHBWTRFWQROKJZ-UHFFFAOYSA-N 184.622 2.056 0 50 AEAA in-vitro Cc1ccc(-c2cnc(N)nc2)cc1 2563810 MROOHWCFDJDKDP-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA in-vitro C[n+]1ccccc1Cc1ccccc1 3161357 WRYLOTROKNIYQD-UHFFFAOYSA-N 184.262 2.102 0 50 AEAA CCCC[C@@]1(O)CCO[C@@H](C)C1 4156531 GYPARBBQTAWJHK-VHSXEESVSA-N 172.268 2.107 0 50 AEAA Nc1cnc(Cl)c2ccccc12 95830888 BXGZSRATRICMOB-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CCC(O)(CC)[C@H](N)C1CCCC1 958527799 DSUDYMNUJJKSKH-SNVBAGLBSA-N 185.311 2.055 0 50 AEAA Cc1onc(-c2ccccc2)c1CO 158498 GHGWDZCXZRWQBG-UHFFFAOYSA-N 189.214 2.142 0 50 AEAA in-vitro Cc1ccc(O[C@@H](C)C(=O)O)cc1C 372215 UIOGKMYERRPYJZ-VIFPVBQESA-N 194.230 2.155 0 50 AEAA in-vitro Nc1cc(Cl)cc2cccnc12 1646208 RRFMPCSQKFOUFO-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CC(C)(C)c1ccc(O)c(C(=O)O)c1 1684354 XAICWTLLSRXZPB-UHFFFAOYSA-N 194.230 2.388 0 50 AEAA CN1CCC(c2ccccc2)CC1 4114516 ZETXHVRPKUXQIT-UHFFFAOYSA-N 175.275 2.496 0 50 AEAA in-vitro CSc1cccc(C=O)c1 19088190 XJNCVVVHUWTVCB-UHFFFAOYSA-N 152.218 2.221 0 50 AEAA in-vitro Cc1c(CN)oc2ccccc12 45206662 YQVRDGMKWLESIP-UHFFFAOYSA-N 161.204 2.200 0 50 AEAA in-vitro OCc1ccc(F)c2ccccc12 69900646 VUBALBHXIXXZTQ-UHFFFAOYSA-N 176.190 2.471 0 50 AEAA C[C@]12CSC[C@@]13CC[C@H]2CC3=O 101054721 NIARWPWGYKGYDJ-FXBDTBDDSA-N 182.288 2.109 0 50 AEAA Cc1ccccc1C1CCNCC1 2577356 ICRCMOXGEJQDSX-UHFFFAOYSA-N 175.275 2.462 0 50 AEAA in-vitro C/C(=C\c1cccc(C)c1)C(=O)O 3051283 CZHSVFRPPVNUGL-VQHVLOKHSA-N 176.215 2.483 0 50 AEAA O=C1C[C@H]2CCC[C@@H](C1)C2 16926424 ANFLIDKLELMAAQ-OCAPTIKFSA-N 138.210 2.156 0 50 AEAA Cc1cccc2ccc(N)nc12 26474745 FQSZUOSKHMTGMC-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro Fc1ccc2[nH]c(Cl)nc2c1 35940042 UZIXQYXXJBMILL-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro Cc1nccc(Br)c1C 67175948 PHCLIPMSNVUELH-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro COC(=O)c1c(F)cc(C)cc1F 82046570 UEZGFCDNTINKED-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA in-vitro CCCO[C@H]1CC(=O)CC[C@H]1C 725362948 WINKTLKXSCDMCQ-SCZZXKLOSA-N 170.252 2.171 0 50 AEAA Cc1c[nH]nc1-c1cccs1 141275 ICURQXROMAKEGX-UHFFFAOYSA-N 164.233 2.447 0 50 AEAA Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C 155991 YDDBHCXOIBPIFS-UHFFFAOYSA-N 190.250 2.033 0 50 AEAA O=Cc1ccc(-c2csnn2)cc1 158836 KCYKKBNXHITUOU-UHFFFAOYSA-N 190.227 2.018 0 50 AEAA O[C@@H](Cc1cccnc1)c1ccccc1 198549 ZIMNTVJROGZISX-ZDUSSCGKSA-N 199.253 2.358 0 50 AEAA O=C(O)c1cccc2c(O)cccc12 1841223 NYYMNZLORMNCKK-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA in-vitro Cc1[nH]c2c(c1C)C(=O)CCC2 2034184 UORPHFZBCZEBJV-UHFFFAOYSA-N 163.220 2.151 0 50 AEAA C[C@@H]1CC[C@@H](C)C1 2036127 XAZKFISIRYLAEE-RNFRBKRXSA-N 98.189 2.443 0 50 AEAA CCN(CC)CCOc1ccccc1 6667403 OOYKEEROCQGXPH-UHFFFAOYSA-N 193.290 2.407 0 50 AEAA in-vitro CC(C)CCNCC(F)(F)F 19512040 USAATEHMHOYMBO-UHFFFAOYSA-N 169.190 2.184 0 50 AEAA Oc1ccc(Cl)cc1 1885 WXNZTHHGJRFXKQ-UHFFFAOYSA-N 128.558 2.046 0 50 AEAA world Oc1cc(F)cc(Cl)c1 2584280 ZMFBYTAAMHWQHD-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA CC[C@]1(C)C[C@H](O)[C@@](C)(CC)O1 5651326 XHMBCZZQJZWXJM-IVZWLZJFSA-N 172.268 2.105 0 50 AEAA CCCc1ccc(C=O)o1 6678069 VRUAYAKBONDNBE-UHFFFAOYSA-N 138.166 2.045 0 50 AEAA in-vitro CCOc1ccc2nccc(N)c2c1 32099415 RNUBRPFTBRGLKD-UHFFFAOYSA-N 188.230 2.216 0 50 AEAA in-vitro CCC(CC)C[C@H](CC)C(N)=O 71774089 WBCZEXDUVMXLAF-VIFPVBQESA-N 171.284 2.324 0 50 AEAA CCCOc1ccc(O)cc1F 225690376 LZXVVSHLNRXJIY-UHFFFAOYSA-N 170.183 2.320 0 50 AEAA CCC(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857672701 XJRBCLKXOUZAAB-AXFHLTTASA-N 195.306 2.339 0 50 AEAA Cc1cc(=O)c2ccc(Cl)cc2[nH]1 433430 TWYVITBRDNFBNT-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro Cc1c(C(=O)O)[nH]c2ccc(F)cc12 873820 XNWVWEWWPNKNJX-UHFFFAOYSA-N 193.177 2.314 0 50 AEAA in-vitro Cc1cc(C)cc(O)c1 1699887 TUAMRELNJMMDMT-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA in-vitro Cc1nc2ccc(Cl)cn2c1C=O 2528904 MSIOZCNTINYVID-UHFFFAOYSA-N 194.621 2.109 0 50 AEAA in-vitro FC(F)(F)c1nccnc1Cl 34414066 FXNHOYJCHUHVNX-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro Cc1ccc(-c2cc(CO)on2)cc1 36757667 UYBYMINBXMIEFZ-UHFFFAOYSA-N 189.214 2.142 0 50 AEAA in-vitro CC1=CCCC[C@@H]1[C@@H](C)O 45070283 DEDPOHJSMVSIGS-BDAKNGLRSA-N 140.226 2.114 0 50 AEAA CC1(CC(=O)N[C@@H]2CC[C@@H](F)C2)CC1 335957826 YUDNGZLBBZQOJD-RKDXNWHRSA-N 199.269 2.183 0 50 AEAA Cc1cnn(C2CCCCC2)c(=O)c1 536953737 JGZSQVZKGRUXPT-UHFFFAOYSA-N 192.262 2.057 0 50 AEAA C=CC(=O)Nc1ccc(C(F)F)nc1 863970661 RKHNFMULFWGQIR-UHFFFAOYSA-N 198.172 2.144 0 50 AEAA Clc1ccc2nccnc2c1 46555 HOOMNCITVCXDTR-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro CNC(=O)Nc1ccc(C)cc1C 395288 QBTWIVSVOYPPNY-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA CC(C)CCCCCN 2003925 LPULCTXGGDJCTO-UHFFFAOYSA-N 129.247 2.162 0 50 AEAA O=C(O)c1ccnc(-c2ccccc2)c1 2506115 OMMKWOVBOKXXQU-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CNc1cccc(Br)c1 2548329 HKOSFZXROYRVJT-UHFFFAOYSA-N 186.052 2.491 0 50 AEAA in-vitro Cc1cccc(/C=C/C(=O)O)c1 2566068 JZINNAKNHHQBOS-AATRIKPKSA-N 162.188 2.093 0 50 AEAA in-vitro Cc1ccc(OCCNC2CC2)cc1 20361141 JRROPZMURBZYCD-UHFFFAOYSA-N 191.274 2.126 0 50 AEAA COc1ccc(NC(C)=S)cc1 33650057 WZNUJVLBHDEJDY-UHFFFAOYSA-N 181.260 2.454 0 50 AEAA C[C@H]1CCC[C@@H](C)N1CCCCCN 49580611 SUKGAHDFSLAYEI-TXEJJXNPSA-N 198.354 2.378 0 50 AEAA O=Cc1cc(Br)cs1 120279 PDONIKHDXYHTLS-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA CCn1cc(C=O)c2ccccc21 257637 RUJYZLQXRALDKN-UHFFFAOYSA-N 173.215 2.474 0 50 AEAA CCC[C@H](O)[C@@H](C)CC 2164146 JMRDKKYZLXDPLN-YUMQZZPRSA-N 130.231 2.194 0 50 AEAA in-vitro COc1ccc([C@@H]2CCCN2)cc1C 4234764 HTAJFHAIWRDAGU-NSHDSACASA-N 191.274 2.428 0 50 AEAA in-vitro C[C@@H]1CO[C@H](/C=C/c2ccccc2)O1 12341564 MQLAQZSLFAOEAK-XEEGDWHKSA-N 190.242 2.461 0 50 AEAA CCCc1ccc(OCC(=O)O)cc1 80437 LSYVSKGBAOTYNT-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro CCC(=O)Nc1cccc(OC)c1 391512 BAWFSRKFEZNZMQ-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA CC[C@](C)(C(=O)NC)c1ccccc1 393430 GAMKJWWXXOWQKA-LBPRGKRZSA-N 191.274 2.100 0 50 AEAA Cc1[nH]c(=O)c(Cl)c(Cl)c1C 401624 RKHXJSXKRSXBOE-UHFFFAOYSA-N 192.045 2.299 0 50 AEAA CCCC[C@@H](CC)CN 2041132 LTHNHFOGQMKPOV-MRVPVSSYSA-N 129.247 2.162 0 50 AEAA in-vitro COc1ccc(F)c(C=O)c1Cl 2527864 WRJUPJLEUPNEBO-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA Fc1cccc(-n2ccnc2)c1 2528149 SQJDRLQZCRNMQU-UHFFFAOYSA-N 162.167 2.011 0 50 AEAA in-vitro Cc1ccc2c(c1)[C@H](N)CCC2 19727395 BYRCTECSUWUSJF-LLVKDONJSA-N 161.248 2.331 0 50 AEAA in-vitro Cc1ccc2c(C(=O)O)c[nH]c2c1 20269197 PHHZCIOPSFQASN-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Clc1ccc2ncc(Cl)n2n1 34515004 XBVAHZQOAPNIQY-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro COC(=O)c1csc2c1CCCC2 82237495 ZPNLUOXPEJPIKZ-UHFFFAOYSA-N 196.271 2.414 0 50 AEAA C=C=C(C(C)(C)O)[Si](C)(C)C 169828387 HPJBRSBNGFODNK-UHFFFAOYSA-N 170.328 2.346 0 50 AEAA CCC(CC)N[C@H]1CC[C@H](N)CC1 255188947 MTFVTWHEFHWXFF-HOMQSWHASA-N 184.327 2.035 0 50 AEAA CCCO[C@@H]1CC(=O)CC[C@@H]1C 725362949 WINKTLKXSCDMCQ-WCBMZHEXSA-N 170.252 2.171 0 50 AEAA CO[C@@H](C)c1cnc2ccccn12 1222694941 RHJYTZSPZAEFFC-QMMMGPOBSA-N 176.219 2.042 0 50 AEAA CNC(=O)Nc1c(C)cccc1Cl 396713 ITOZNSPHXCKTKE-UHFFFAOYSA-N 198.653 2.400 0 50 AEAA CC[C@@H](C)NC(=O)C1CCCC1 6116021 RIVWRDQBJKCUIK-MRVPVSSYSA-N 169.268 2.091 0 50 AEAA CCC[C@@H](C)NC(=O)C1CCCC1 13017619 MYWUYLQJPXLYHK-SECBINFHSA-N 183.295 2.481 0 50 AEAA CN(C)c1ccc2cccc(O)c2n1 19335074 LGPJCCZQFZBUON-UHFFFAOYSA-N 188.230 2.006 0 50 AEAA in-vitro NC[C@@H](c1ccccc1)c1ccccn1 32009656 ZLAZJIVHGNBAGG-LBPRGKRZSA-N 198.269 2.172 0 50 AEAA Oc1ccc(NCC(F)(F)F)cc1 64370273 ZTAXRLSBHQPLBH-UHFFFAOYSA-N 191.152 2.366 0 50 AEAA in-vitro CCC[C@H]1CC[C@@H](O)CC1 148472382 YVPZFPKENDZQEJ-KYZUINATSA-N 142.242 2.338 0 50 AEAA Nc1ccc2c(c1)[C@@H](O)CCCC2 203359695 XWGAFZBOKDWNEG-NSHDSACASA-N 177.247 2.029 0 50 AEAA O=Cc1ccc(F)nc1C(F)(F)F 238627189 OVNZZCINAMETOC-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA Cc1cnc(/C=C/Br)[nH]1 685964421 GDLGHYWFNYUDRZ-NSCUHMNNSA-N 187.040 2.084 0 50 AEAA CC[C@@H](C)[C@@H](O)C(C)C 1609569 UCRQJBCLZKHOGX-SFYZADRCSA-N 130.231 2.049 0 50 AEAA CC(C)C(C)C 1615316 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N 86.178 2.298 0 50 AEAA in-vitro CC[C@](C)(O)c1ccccc1 1757099 XGLHYBVJPSZXIF-JTQLQIEISA-N 150.221 2.304 0 50 AEAA in-vitro CC(C)(C)OC(=O)C(C)(C)C 2386398 VXHFNALHLRWIIU-UHFFFAOYSA-N 158.241 2.374 0 50 AEAA in-vitro C[C@@H](N)c1ccccc1Cl 3389509 RJPLGQTZHLRZGX-ZCFIWIBFSA-N 155.628 2.360 0 50 AEAA in-vitro CCC[C@@H](C)[C@H](O)CC 3860614 BKQICAFAUMRYLZ-HTQZYQBOSA-N 130.231 2.194 0 50 AEAA O=C(O)CC1CCCCC1 6660884 LJOODBDWMQKMFB-UHFFFAOYSA-N 142.198 2.041 0 50 AEAA endogenous,in-man C1=CCCCC1 13950911 HGCIXCUEYOPUTN-UHFFFAOYSA-N 82.146 2.117 0 50 AEAA in-vitro CN(C)CCOc1ccccc1Cl 33809170 DVIRPJGGEYODOZ-UHFFFAOYSA-N 199.681 2.280 0 50 AEAA ON=c1ccc2ccccc2cc1 45027761 XQWULNPAKDKGIB-UHFFFAOYSA-N 171.199 2.130 0 50 AEAA O=C(CCF)OCc1ccccc1 90558782 WSBVWPKJUJCDIR-UHFFFAOYSA-N 182.194 2.089 0 50 AEAA O[C@H]1C=C2[C@H]3CCC[C@@H](C3)[C@@H]2C1 101080886 GPIVXAKVGUQXEF-KBIXCLLPSA-N 164.248 2.114 0 50 AEAA CCc1ccc(C=O)c(F)c1 141665980 AQQKZHKLCHZBKZ-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA in-vitro CCOc1ccc(Cl)c(O)c1 238283426 FDVWASVXUPYRNL-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA FC1=CCCN(Cc2cccnc2)C1 334219839 GCDJPMOYZVQINQ-UHFFFAOYSA-N 192.237 2.141 0 50 AEAA CN[C@H]1C[C@H](c2ccccc2)C1 1536221523 NGQQSJCHKKZSJQ-XYPYZODXSA-N 161.248 2.152 0 50 AEAA CC(C)(N)Cc1ccc(F)cc1 156299 JITFIYFVPMQJOK-UHFFFAOYSA-N 167.227 2.106 0 50 AEAA in-vitro C[C@@H]1CC(=O)CC(C)(C)C1 2040260 POSWICCRDBKBMH-SSDOTTSWSA-N 140.226 2.402 0 50 AEAA CC(C)c1ccc(N)c(C(=O)O)c1 5522766 QWNMKHLBVHTPFW-UHFFFAOYSA-N 179.219 2.090 0 50 AEAA in-vitro C[C@H]1CO[C@@H](/C=C/c2ccccc2)O1 12341561 MQLAQZSLFAOEAK-PXYQHZOESA-N 190.242 2.461 0 50 AEAA CNCCSc1ccc(C)cc1 19094412 OKXZTCFMGIUXTB-UHFFFAOYSA-N 181.304 2.307 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@H]1c1ccccc1F 20391970 OLDXGEXZLWOGJN-YUMQZZPRSA-N 180.178 2.014 0 50 AEAA in-vitro CCOC(=O)[C@H]1CCCCC1(F)F 40572005 VATHLMFXMIPDCA-SSDOTTSWSA-N 192.205 2.375 0 50 AEAA in-vitro Cn1ccc(C2CCCC2)n1 125077860 MXKKHEPJIXTRBU-UHFFFAOYSA-N 150.225 2.078 0 50 AEAA C[Si](C)(C)NC(=O)c1ccccc1 195778243 BLUMSOONSFWPGU-UHFFFAOYSA-N 193.322 2.251 0 50 AEAA CC(=O)N[C@@H](c1ccccc1)C(F)F 238136242 WGBKSROQZQGWRK-VIFPVBQESA-N 199.200 2.129 0 50 AEAA FCCN1CC[C@@H]2CCCC[C@@H]2C1 306527130 WNXJNCJAXAIZOB-WDEREUQCSA-N 185.286 2.468 0 50 AEAA CCc1nc2ccccc2[nH]1 55212 QHCCOYAKYCWDOJ-UHFFFAOYSA-N 146.193 2.125 0 50 AEAA biogenic,in-vitro CC(=O)c1ccc(F)c(F)c1 152902 VWJSSJFLXRMYNV-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro CC(C)c1ccccc1OCC(=O)O 1104505 HGGPCQVBKJMWHG-UHFFFAOYSA-N 194.230 2.273 0 50 AEAA in-vitro CC(C)C1CCC(O)CC1 1640788 DKKRDMLKVSKFMJ-UHFFFAOYSA-N 142.242 2.194 0 50 AEAA O=Cc1ccccc1Cl 1706909 FPYUJUBAXZAQNL-UHFFFAOYSA-N 140.569 2.153 0 50 AEAA in-vitro CC(C)=C1C=CC=C1 1719654 WXACXMWYHXOSIX-UHFFFAOYSA-N 106.168 2.449 0 50 AEAA in-vitro CNc1snc2ccccc12 2038658 ARUJVDNZYGIUGB-UHFFFAOYSA-N 164.233 2.338 0 50 AEAA Cc1nc(F)ccc1Br 2384023 GUYGQQWIKZLHTP-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CCC(=O)[C@@H]1CC1(C)C 21953326 OQUWBYIAYRFRFB-LURJTMIESA-N 126.199 2.012 0 50 AEAA in-vitro O=Cc1cc(Cl)c(F)cc1F 26892859 JQYSGEFOABIZKR-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CCc1cc(N)n(-c2ccccc2)n1 36938399 VDDXDDOVXQJPGV-UHFFFAOYSA-N 187.246 2.017 0 50 AEAA COC(=O)c1c[nH]c2c(C)cccc12 44200214 HLZWIKXFFYPHRV-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro C[C@@H](N)c1ccc(Cl)c(F)c1 44560039 SRVZZCBLNXFARS-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro CC(=O)c1cc(C)c(F)c(F)c1 202790066 VATGMLANKBQYTK-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA O=C(O)C[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21 247420420 RAVVDTHJQRTLQN-QUARPLMYSA-N 192.258 2.309 0 50 AEAA CCN(CC)[C@H]1CC(=O)CCC1(C)C 725360159 IIKMTMXXBOKXAU-NSHDSACASA-N 197.322 2.476 0 50 AEAA c1ccc(Nc2nncs2)cc1 245038 BHJAUMXRPZNJEI-UHFFFAOYSA-N 177.232 2.282 0 50 AEAA in-vitro CC(C)Oc1ccc(CC(=O)O)cc1 305539 VCZQMZKFNJPYBI-UHFFFAOYSA-N 194.230 2.101 0 50 AEAA in-vitro CCc1cccc(C)c1NC(=O)NC 397286 ONBAIZGVUJOHNV-UHFFFAOYSA-N 192.262 2.309 0 50 AEAA CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C 402761 XLOPRKKSAJMMEW-SFYZADRCSA-N 168.236 2.309 0 50 AEAA biogenic,in-vitro Nc1cc(F)ccc1Br 403473 FWTXFEKVHSFTDQ-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro Cc1ccc(C[C@@H](C)C(=O)O)cc1 404962 ZJBQYRLHEYPLEL-SECBINFHSA-N 178.231 2.258 0 50 AEAA in-vitro CCC(C)CC 1693925 PFEOZHBOMNWTJB-UHFFFAOYSA-N 86.178 2.443 0 50 AEAA Cc1cc(C)nc(NC(=O)C2CC2)c1 8548809 PWZRASGGMZPYRH-UHFFFAOYSA-N 190.246 2.047 0 50 AEAA COc1ccc2c(c1)CCC[C@@H]2O 12481325 IVSJZMUJOFGIOR-NSHDSACASA-N 178.231 2.065 0 50 AEAA in-vitro O=C(O)C1=CCCc2ccccc21 32158105 JNPFDSPGHQBUPF-UHFFFAOYSA-N 174.199 2.101 0 50 AEAA C[C@H](CO)c1c[nH]c2ccccc12 137549622 BQJNIKZTDTZGFT-MRVPVSSYSA-N 175.231 2.264 0 50 AEAA Cc1cc2[nH]c(C=O)cc2s1 142641234 ZIYXUXIUCPUFCB-UHFFFAOYSA-N 165.217 2.350 0 50 AEAA C[Sn](C)(C)Cl 169743040 KWTSZCJMWHGPOS-UHFFFAOYSA-M 199.269 2.060 0 50 AEAA in-vitro CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1CC2 169748258 QPPGEPODNBLBTG-OPRDCNLKSA-N 150.221 2.178 0 50 AEAA CCO[C@@H]1CC(=O)CC[C@H]1CC 725360029 GGQRGPNLFINUPC-PSASIEDQSA-N 170.252 2.171 0 50 AEAA CC(C)(C)O[C@@H]1C[C@@H](CN)C1(C)C 1535542670 GIOVKRGQJUDEFL-DTWKUNHWSA-N 185.311 2.175 0 50 AEAA c1ccc(-c2ncc[nH]2)cc1 333848 ZCUJYXPAKHMBAZ-UHFFFAOYSA-N 144.177 2.077 0 50 AEAA in-vitro CCc1ccc(CC(C)=O)cc1 2558100 DNAGWILBAXAZOH-UHFFFAOYSA-N 162.232 2.381 0 50 AEAA in-vitro CC(=O)O[C@@H](C)COc1ccccc1 5763013 QWWTXMUURQLKOT-VIFPVBQESA-N 194.230 2.017 0 50 AEAA NCC1(c2ccc(F)cc2)CCC1 11885473 YTFIUHZHMLAERQ-UHFFFAOYSA-N 179.238 2.206 0 50 AEAA in-vitro CC[C@H]1N=C(C)[C@@H](C)S1 29786610 CSACPVARWHDAET-RQJHMYQMSA-N 143.255 2.319 0 50 AEAA endogenous,in-man CCC(=O)N[C@@H](C)c1ccc(F)cc1 40456234 JNZVMMGACWAABP-QMMMGPOBSA-N 195.237 2.413 0 50 AEAA O=C1CCCc2cccc(F)c2N1 51951634 KMYVMVIUWUEBAT-UHFFFAOYSA-N 179.194 2.101 0 50 AEAA CC(C)Cn1nccc1Cl 95094215 YXTVVVYYNSRGKR-UHFFFAOYSA-N 158.632 2.193 0 50 AEAA CC1=CCN(C(=O)OC(C)(C)C)C1 96372363 SEZAXFMJUXBDBU-UHFFFAOYSA-N 183.251 2.183 0 50 AEAA in-vitro Cc1cc(O)n(-c2ccc(F)cc2)n1 100431220 DFUPIZIAAHEIIF-UHFFFAOYSA-N 192.193 2.025 0 50 AEAA CC(=O)C[C@@H]1CC(C)(C)CCC1=O 143072614 BVSGSUJTRGDNQW-SECBINFHSA-N 182.263 2.361 0 50 AEAA CN[C@@H](C)c1cccs1 64940 IPSPCSZFJRJGMS-LURJTMIESA-N 141.239 2.029 0 50 AEAA in-vitro Nc1nnc(C2CCCCC2)s1 147182 BLBDGPFJLDEFFL-UHFFFAOYSA-N 183.280 2.168 0 50 AEAA in-vitro Cc1cc(C(=O)O)c(C)n1C1CC1 159030 VOOZJPFNBFNPEK-UHFFFAOYSA-N 179.219 2.138 0 50 AEAA in-vitro C1=CCN(c2ccccc2)C1 2172751 MYCAMTFGWHEUMX-UHFFFAOYSA-N 145.205 2.063 0 50 AEAA CCCCn1nc2ccccc2n1 5310512 DRFDQBZSCVSFKT-UHFFFAOYSA-N 175.235 2.231 0 50 AEAA C[C@H](c1ccc(C=O)cc1)N(C)C 19090333 FFQIQLFXHDPNON-SECBINFHSA-N 177.247 2.122 0 50 AEAA in-vitro O=C1CCc2[nH]c3ccccc3c2C1 21987242 MTTUMRIEUVCVNO-UHFFFAOYSA-N 185.226 2.226 0 50 AEAA CC1=Nc2ccc(C)cc2NC(=O)C1 100879718 TYEJNOPIINEZGI-UHFFFAOYSA-N 188.230 2.430 0 50 AEAA C[Si](C)(C)N[Si](C)(C)C 169743012 FFUAGWLWBBFQJT-UHFFFAOYSA-N 161.397 2.246 0 50 AEAA in-vitro CC(C)Sc1ccc(O)cn1 261493430 AVQRJZTYJNISIJ-UHFFFAOYSA-N 169.249 2.288 0 50 AEAA Oc1cccnc1OC1CCCC1 261493704 HOCWPKQBBKBRLZ-UHFFFAOYSA-N 179.219 2.109 0 50 AEAA CCc1cc(O)nc([C@H](C)C2CC2)n1 1776007049 SGUPOMDIBNQKIP-SSDOTTSWSA-N 192.262 2.258 0 50 AEAA CC(C)Cc1nccs1 164545 CMPVUVUNJQERIT-UHFFFAOYSA-N 141.239 2.342 0 50 AEAA endogenous,in-man CCCCN(CCCC)C[C@@H](C)O 2164118 ICMJHPBQTVWCNT-LLVKDONJSA-N 187.327 2.269 0 50 AEAA in-vitro COc1cc(OC)c2c(C)c[nH]c2c1 12956328 JWWAWAORLJVTLE-UHFFFAOYSA-N 191.230 2.494 0 50 AEAA CC(C)(C)Oc1ccccn1 34305131 IVMMIUODXRECHX-UHFFFAOYSA-N 151.209 2.259 0 50 AEAA CCc1ccccc1F 65356443 LMWWLNKVUIHGBR-UHFFFAOYSA-N 124.158 2.388 0 50 AEAA in-vitro O[C@H]1CC[C@H](OCc2ccccc2)C1 86621323 SFIICXXRMNDRQC-RYUDHWBXSA-N 192.258 2.117 0 50 AEAA in-vitro Cc1cc(C(=O)O)c(F)cc1Cl 148845998 ARXCVPPNQBQFTP-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro CC(C)c1nccn1C[C@@H]1CCOC1 306212166 UJBPUGWLJIUJPI-JTQLQIEISA-N 194.278 2.043 0 50 AEAA CCO[C@@H]1CC(=O)CC[C@H]1C(C)C 725363120 YEBOXHJYWGNRSU-WDEREUQCSA-N 184.279 2.417 0 50 AEAA Clc1nccc2occc12 161901 OPFFYLJLHPZSEO-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro Cc1cc(C)c([C@H](C)O)c(C)n1 394555 JMDOBOOXBSVQLV-VIFPVBQESA-N 165.236 2.060 0 50 AEAA COc1cc(Cl)cc(OC)c1 407003 WQHNWJBSROXROL-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA in-vitro Nc1ccnc2cc(Cl)ccc12 436635 NDRZSRWMMUGOBP-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CN(C)C(=O)c1cccc(Cl)c1 5508936 JSXDHOISXRKLGG-UHFFFAOYSA-N 183.638 2.042 0 50 AEAA CCCNCc1ccccc1OC 7262413 JDUNMOVTNMQDIG-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA in-vitro O=C(O)c1c(Cl)ccnc1Cl 14008088 ZFGZNVSNOJPGDV-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro Nc1nc2ccc(F)cc2s1 17744334 CJLUXPZQUXVJNF-UHFFFAOYSA-N 168.196 2.018 0 50 AEAA in-vitro C[C@@H](N)Cc1ccc2occc2c1 33978783 VKUMKUZDZWHMQU-MRVPVSSYSA-N 175.231 2.323 0 50 AEAA in-vitro Nc1ccc2nccc(Cl)c2c1 44628701 JQBYZFZHXAYAJF-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA C[Si](C)(C)C1(CN)CCC1 169829293 RNYTULZEYZJPMC-UHFFFAOYSA-N 157.333 2.208 0 50 AEAA C[C@H]1[C@@H](C)[C@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@@H]2[C@@H]1[C@H]34 253591121 ODDRYXVTFQWSIN-CSRQCLOWSA-N 160.260 2.256 0 50 AEAA C=CC(=O)NC[C@@H]1CCCC1(C)C 306982241 RHLWNXCDFAMDEO-VIFPVBQESA-N 181.279 2.115 0 50 AEAA C[C@@H](N)c1ccc(-c2cc[nH]n2)cc1 404828878 SQWGGMHNWXVCRH-MRVPVSSYSA-N 187.246 2.096 0 50 AEAA Cc1cccc[n+]1Cc1ccccc1 1297839 GZODBWVCIKIWKC-UHFFFAOYSA-N 184.262 2.331 0 50 AEAA OCCCC1CCCCC1 1571261 CLYAQFSQLQTVNO-UHFFFAOYSA-N 142.242 2.339 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O 1850974 IAIHUHQCLTYTSF-QXFUBDJGSA-N 154.253 2.194 0 50 AEAA endogenous,in-man Fc1ccccc1C1CCNCC1 2577351 LHGZYFMLKMITDK-UHFFFAOYSA-N 179.238 2.293 0 50 AEAA in-vitro CC[C@@H](C)C(=O)Nc1ccccc1N 8703391 RVOMNSYDHZDQHM-MRVPVSSYSA-N 192.262 2.253 0 50 AEAA in-vitro Nc1cc(Cl)nc2ccccc12 14982044 QVCRGJALYOLXDC-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Nc1cc2ccccc2nc1Cl 72207005 RSYIQSMKUOEULA-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@H](CO)[C@H]1C2 100225624 LDWAIHWGMRVEFR-XHNCKOQMSA-N 154.253 2.051 0 50 AEAA biogenic CCCc1ccc(CO)c(OC)c1 113891164 VWBAMKKXWDPOOG-UHFFFAOYSA-N 180.247 2.140 0 50 AEAA CCn1c(=O)ccc2ccccc21 402526 JRXCUTAHLPYHAY-UHFFFAOYSA-N 173.215 2.021 0 50 AEAA CCSc1ccc(N)cc1 1604760 YGALCOBBSXYFLF-UHFFFAOYSA-N 153.250 2.381 0 50 AEAA Cc1cccc2[nH]cc(C=O)c12 2509984 OXMKZTMGJSTKPG-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA in-vitro Sc1nc(-c2ccccc2)no1 6252511 KLUJJBZDBBYZEJ-UHFFFAOYSA-N 178.216 2.025 0 50 AEAA O=Cc1cc(-c2ccc(F)cc2)on1 12958111 ZCVSOFHLCCVOJD-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA CCOc1ccc(O)c(Cl)c1 39128054 JZSAWZOQBDSSNN-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA in-vitro CN[C@@H](C)C(=O)c1ccc(C)cc1C 41609576 GMWLLQUZDNDCMN-JTQLQIEISA-N 191.274 2.094 0 50 AEAA in-vitro CO[C@H]1/C=C\C=C/C/C=C\C1 101051068 JDWXRRQIRRLYHH-LVBKAENPSA-N 150.221 2.464 0 50 AEAA COc1cc(C)cc(OC)c1S 149609877 MRGQBUSXXGLXBT-UHFFFAOYSA-N 184.260 2.301 0 50 AEAA CS[Si](C)(C)C 169806096 JDYCDPFQWXHUDL-UHFFFAOYSA-N 120.293 2.184 0 50 AEAA Nc1c(F)cccc1OC(F)F 238569448 CNOGNJAHRMWUCO-UHFFFAOYSA-N 177.125 2.009 0 50 AEAA CCCCC(=O)c1ncc(CO)s1 757122562 DUVITULEVNEAEY-UHFFFAOYSA-N 199.275 2.008 0 50 AEAA Cc1ccc(-c2cc(N)n[nH]2)c(C)c1 2533975 NMNXDKASRWNTHI-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA in-vitro COc1cc(CCC(=O)O)ccc1C 3073186 ZXEHNTZXCROZOP-UHFFFAOYSA-N 194.230 2.021 0 50 AEAA in-vitro Cc1cc(C)c2c(C)cc(=O)[nH]c2c1 4663914 QUNDOKQKPLVQFD-UHFFFAOYSA-N 187.242 2.453 0 50 AEAA Cc1ccccc1-c1cccc(=O)[nH]1 5285986 QHUKZSBVVXZUKQ-UHFFFAOYSA-N 185.226 2.350 0 50 AEAA in-vitro C[C@H]1CO[C@H](/C=C/c2ccccc2)O1 12341563 MQLAQZSLFAOEAK-HUAGXHDJSA-N 190.242 2.461 0 50 AEAA N[C@@H]1CCC[C@@H]2CCCC[C@H]21 17287551 RCURQHDMKQNLQF-IVZWLZJFSA-N 153.269 2.304 0 50 AEAA in-vitro CCOC(=O)c1cc(F)ccc1F 21299997 VTNZLYJCCASTNV-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA in-vitro CCCCC/C=C\C(=O)OC 31284479 CJBQSBZJDJHMLF-FPLPWBNLSA-N 156.225 2.296 0 50 AEAA endogenous,in-man CC[C@H](N)[C@]1(O)CCCC(C)(C)C1 958527606 BBFRZBFMAXPMRD-ONGXEEELSA-N 185.311 2.055 0 50 AEAA Nc1ccc(Br)cc1 13614 WDFQBORIUYODSI-UHFFFAOYSA-N 172.025 2.031 0 50 AEAA biogenic,in-vitro C[C@@H]1Sc2ccccc2NC1=O 37876 MCEOSIYJRZMQNS-LURJTMIESA-N 179.244 2.119 0 50 AEAA in-vitro CCC(=O)c1ccccc1F 409283 NSNSIFGTEGKZFK-UHFFFAOYSA-N 152.168 2.418 0 50 AEAA in-vitro c1ccc(-n2cccc2)cc1 1519708 GEZGAZKEOUKLBR-UHFFFAOYSA-N 143.189 2.477 0 50 AEAA Cc1ccc(/C=C/C(=O)O)cc1F 2382057 DVZABKDWMCAVGE-SNAWJCMRSA-N 180.178 2.232 0 50 AEAA in-vitro Cc1cc(Cl)ccn1 2391146 DAOZBJCTEPJGES-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro C=Cc1cncc(Br)c1 66054784 ZPDPNVDWYSQHOT-UHFFFAOYSA-N 184.036 2.487 0 50 AEAA Fc1ccc2c(Cl)nncc2c1 95917735 ODDLPFXBEOYEKL-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro Cc1cc(N)c(N)c(Cl)c1C 146638582 OVJOORGQOQVHCY-UHFFFAOYSA-N 170.643 2.121 0 50 AEAA C[C@H]1CCC[C@H](C2CNC2)C1 306255932 WMPJJNHUFYBTHX-IUCAKERBSA-N 153.269 2.032 0 50 AEAA in-vitro Oc1cccc(CN2CCCCC2)c1 347230 ORGBERFQYFWYGX-UHFFFAOYSA-N 191.274 2.378 0 50 AEAA in-vitro CCc1ccc(O[C@H](C)C(=O)O)cc1 1458775 OSZYRPFCAFFXIF-MRVPVSSYSA-N 194.230 2.101 0 50 AEAA in-vitro CCCCS(=O)(=O)c1ccccc1 1675689 SSGWVSXDZMOXDW-UHFFFAOYSA-N 198.287 2.260 0 50 AEAA O=C(O)c1cnccc1-c1ccccc1 2599076 HMFLWFBUKXQGIJ-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CC(C)(CN)c1ccccc1F 11885873 XGXQOJHWWXEECA-UHFFFAOYSA-N 167.227 2.062 0 50 AEAA Oc1cncc(-c2ccccc2)c1 14982987 NUTMKQSGPRZCAU-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro Cc1nc(C(C)C)sc1CN 19092452 PTFLHXSPVJMQMA-UHFFFAOYSA-N 170.281 2.034 0 50 AEAA in-vitro Cc1ccc(C)c2c1OCC[C@@H]2O 34129852 RNWJGTPQLSTCLV-VIFPVBQESA-N 178.231 2.119 0 50 AEAA CC(=O)c1ccc(C(F)(F)F)nc1 36533714 NAUKVLRFGMDIAN-UHFFFAOYSA-N 189.136 2.303 0 50 AEAA in-vitro Cc1ccccc1C1OCCO1 44227451 RBJSDDLCKLEMTR-UHFFFAOYSA-N 164.204 2.040 0 50 AEAA CCc1cc(Cl)nnc1Cl 66327946 YKUMFVUOUWBXTB-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA in-vitro CN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100753552 QOMPVDMDFNUBOI-FXPVBKGRSA-N 167.296 2.421 0 50 AEAA CC1(C)CC2(CC(C(=O)O)C2)C1 725343480 QSZYQEZFXKGUNX-UHFFFAOYSA-N 168.236 2.287 0 50 AEAA CCC(CC)[C@@H](N)C1(O)CCCC1 958527547 CHCSJZXRZCCCQJ-SNVBAGLBSA-N 185.311 2.055 0 50 AEAA CC(=O)c1ccc(F)cc1F 157303 QEWHNJPLPZOEKU-UHFFFAOYSA-N 156.131 2.167 0 50 AEAA in-vitro Oc1ccc2c(O)cccc2c1 388551 FZZQNEVOYIYFPF-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA biogenic,in-vivo Cc1ccnc(Br)c1 389699 LSZMVESSGLHDJE-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro CC(C)(O)c1ccc(C(C)(C)O)cc1 409158 LEARFTRDZQQTDN-UHFFFAOYSA-N 194.274 2.141 0 50 AEAA Fc1ccc(C[C@@H]2CCCN2)cc1 3732304 VVKUNLLPKQCGHF-NSHDSACASA-N 179.238 2.120 0 50 AEAA in-vitro O=c1[nH]cc(Cl)c2ccccc12 12958068 MVWIXKFNHOXLBU-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro Cc1cc(C)cc(C2(C(=O)O)CC2)c1 20285163 AEZQFJBQJQUQRA-UHFFFAOYSA-N 190.242 2.420 0 50 AEAA in-vitro CCc1nc2nc(C)cc(C)c2[nH]1 22058897 XWWJWZJOSWSJQV-UHFFFAOYSA-N 175.235 2.137 0 50 AEAA in-vivo Oc1ccccc1Cc1ccncc1 137819897 SHBJTFKANZPDON-UHFFFAOYSA-N 185.226 2.378 0 50 AEAA CCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 244420930 YTMWTOGBJVLCHE-XWLWVQCSSA-N 195.306 2.337 0 50 AEAA O=C(O)c1ccc(F)c(Cl)c1 152712 PKTSBFXIHLYGEY-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro CC(=O)Nc1ccc(O)c(Cl)c1 156425 JULKJDRBSRRBHT-UHFFFAOYSA-N 185.610 2.004 0 50 AEAA in-vitro Cc1cc(CN)c2ccccc2n1 1235085 ZNBHJQBGCSDNSC-UHFFFAOYSA-N 172.231 2.002 0 50 AEAA in-vitro CC(C)CCC[C@@H](C)N 1481887 QNIVIMYXGGFTAK-MRVPVSSYSA-N 129.247 2.160 0 50 AEAA in-man C1CCN[C@H](C2CCC2)CC1 3735116 ZNUXEIASMYYRQO-JTQLQIEISA-N 153.269 2.319 0 50 AEAA in-vitro C1CC[C@H]2CCCN=C2C1 39249861 CHNGBZJSFRNNKJ-QMMMGPOBSA-N 137.226 2.411 0 50 AEAA C1=CC[C@]23[C@H]4CC[C@@]2(C1)[C@H]43 105027301 OZISRXYVNRXOQQ-AATLWQCWSA-N 132.206 2.363 0 50 AEAA CC[C@@H]1Oc2c(F)cc(F)cc2C1=O 113208538 BUHIZQWVQHMSDS-QMMMGPOBSA-N 198.168 2.319 0 50 AEAA C=Cc1ccc2ncncc2c1 141195142 HLAVFRVZXDTVFD-UHFFFAOYSA-N 156.188 2.273 0 50 AEAA in-vitro Cc1ccc(F)c2c1CCC2=O 148310568 SUXQFFGKXHVLCC-UHFFFAOYSA-N 164.179 2.263 0 50 AEAA Nc1cc(F)c(C(F)(F)F)cc1O 306637077 BDYUTXNJABHCLK-UHFFFAOYSA-N 195.115 2.132 0 50 AEAA C=CC(=O)N[C@H](C)[C@]12CCCC[C@@H]1C2 709246805 OKHGXPSPWHUTCW-CKYFFXLPSA-N 193.290 2.257 0 50 AEAA CC1(C)CCC(=O)C[C@@H]1n1cccn1 725363210 ZJCGYOHCKUUWLB-JTQLQIEISA-N 192.262 2.203 0 50 AEAA C[C@H]1c2cc(CN)ccc2O[C@@H]1C 958718621 TXDPAAPKPRWHAR-HTQZYQBOSA-N 177.247 2.030 0 50 AEAA O=C(O)c1nc(Cl)ccc1Cl 139433 HUBANNPOLNYSAD-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro COC(=O)c1c[nH]c2ccc(C)cc12 2391919 ZECAAQDHFZNFPB-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro CC(=O)Nc1cc(C)c(C)s1 3293368 CPTWNJFKDSOTAR-UHFFFAOYSA-N 169.249 2.323 0 50 AEAA Cc1cccc([C@H](C)N)c1 3705301 HIJMHAFOUAKOMS-QMMMGPOBSA-N 135.210 2.015 0 50 AEAA in-vitro C[C@@H](N)c1ccc2[nH]ccc2c1 5723113 IRGHGODKKCDIFK-SSDOTTSWSA-N 160.220 2.188 0 50 AEAA biogenic,in-vitro CCn1ccc2ccc(C=O)cc21 14988617 QHIHTPLDGRVFKT-UHFFFAOYSA-N 173.215 2.474 0 50 AEAA in-vitro Cc1ccsc1CNC1CC1 16363162 VJKZEIGEHNHRNI-UHFFFAOYSA-N 167.277 2.309 0 50 AEAA OC1CCC(C2CCC(O)CC2)CC1 28631000 MZXNOAWIRQFYDB-UHFFFAOYSA-N 198.306 2.089 0 50 AEAA in-vitro COC1=C[C@H]2[C@@H](C)C(=O)[C@H]1CC2(C)C 104302236 WGXPKBPHAOTUKF-VGMNWLOBSA-N 194.274 2.398 0 50 AEAA CC[C@@H]1Oc2ccc(F)cc2C1=O 113208521 OOVMTXNSIASOJE-QMMMGPOBSA-N 180.178 2.179 0 50 AEAA O=Cc1c[nH]c2c(F)c(F)c(F)cc12 148279581 UVMGODGPNAUNJI-UHFFFAOYSA-N 199.131 2.398 0 50 AEAA COc1ccc2[nH]ccc2c1 158156 DWAQDRSOVMLGRQ-UHFFFAOYSA-N 147.177 2.177 0 50 AEAA biogenic,in-vitro CC(C)C1CCC(N)CC1 1870722 MFRKYEJMLQUSJX-UHFFFAOYSA-N 141.258 2.160 0 50 AEAA in-vitro O[C@H]1CC/C=C\CC/C=C/CC[C@@H]1O 4786443 BHYILZSOXKSYCF-MASCLQBGSA-N 196.290 2.175 0 50 AEAA Cc1cc2c(cc1C)NCCN2 6070402 DPSZEBZGBCWUBN-UHFFFAOYSA-N 162.236 2.141 0 50 AEAA COc1ccc(-c2noc(C)n2)cc1 6730184 JWODWDFQJAPILK-UHFFFAOYSA-N 190.202 2.054 0 50 AEAA Cc1ccc(Br)nc1C 42384129 SMHBYCWIPKHNJK-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro CCCCCC[C@H]1C=CC(N)=C1N 514250993 POGYTLZRZMWXMO-VIFPVBQESA-N 180.295 2.272 0 50 AEAA CC(C)C(=O)Nc1cccc(F)c1 282102 SZBZYTCFHBGFIO-UHFFFAOYSA-N 181.210 2.420 0 50 AEAA C[C@H](NC(=O)C1CC1)c1ccccc1 357428 NVEDNAPMXDKXSK-VIFPVBQESA-N 189.258 2.274 0 50 AEAA CC(=O)Oc1ccc(C)c(C)c1 392637 ZFIOOTIKKICLOR-UHFFFAOYSA-N 164.204 2.229 0 50 AEAA Clc1ccnc(Cl)c1 2012914 TYPVHTOETJVYIV-UHFFFAOYSA-N 147.992 2.388 0 50 AEAA in-vitro CCCCCC(=O)CCC(=O)O 2508350 PRDIIROHTWNJDB-UHFFFAOYSA-N 172.224 2.001 0 50 AEAA biogenic,in-vitro CC(C)C[C@H]1CCCCN1 2534017 BGMFNTCQUCUODA-SECBINFHSA-N 141.258 2.175 0 50 AEAA in-vitro Cc1ccc2c(c1)C(=O)CC2 2564969 DBOXRDYLMJMQBB-UHFFFAOYSA-N 146.189 2.124 0 50 AEAA in-vitro O=Cc1cnc2ccccc2c1 2567918 RYGIHSLRMNXWCN-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro CCOc1ccc(CO)cc1Cl 9237369 XDMSWKRBTYPQFO-UHFFFAOYSA-N 186.638 2.231 0 50 AEAA in-vitro C[C@@H](c1ccsc1)n1nccc1N 50345078 SVVBXBVIVHNMGZ-ZETCQYMHSA-N 193.275 2.136 0 50 AEAA N=c1sccn1Cc1ccccc1 100229407 BDJQILRZGBSSPH-UHFFFAOYSA-N 190.271 2.077 0 50 AEAA in-vitro CC1(C)CC(C(=O)O)CC(C)(C)O1 144800887 UOFVEPKQZXHQSB-UHFFFAOYSA-N 186.251 2.055 0 50 AEAA O=c1scc(-c2cccnc2)s1 196765107 JFUVHSMHZWVITH-UHFFFAOYSA-N 195.268 2.232 0 50 AEAA CO[C@@H](C)c1cccnc1Cl 1222699464 VULNTCBJEZOJLI-LURJTMIESA-N 171.627 2.442 0 50 AEAA C=Cc1scnc1C 407074 QUAMMXIRDIIGDJ-UHFFFAOYSA-N 125.196 2.095 0 50 AEAA endogenous,in-man Cc1ccc(-c2cccc(=O)[nH]2)cc1 1513990 VKNQQUHTPUVQJD-UHFFFAOYSA-N 185.226 2.350 0 50 AEAA in-vitro O=C(O)c1cnoc1-c1ccccc1 2563923 VUVDFZMYJYNLCH-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro O=C1CCCC[C@@H]1C(F)(F)F 2575347 RZSQHJQIBOWYSQ-YFKPBYRVSA-N 166.142 2.308 0 50 AEAA in-vitro Cc1cc(=O)c2cccc(Cl)c2[nH]1 8713918 FDKAQNKHXVJOJY-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA in-vitro NCc1cc(Cl)c(F)cc1F 14989315 CZMMBJBQUHJIGX-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA O=C1CCc2cccc(Cl)c2N1 39396993 JXNDVVMVKPPSCD-UHFFFAOYSA-N 181.622 2.225 0 50 AEAA C=Cc1ccc(OC)c(OC)c1 388339 NJXYTXADXSRFTJ-UHFFFAOYSA-N 164.204 2.347 0 50 AEAA endogenous,in-man c1ccc(CNC2CCCC2)nc1 795091 KVRUQMQYGGCZBR-UHFFFAOYSA-N 176.263 2.114 0 50 AEAA C[C@H]1CCCN1C(=O)OC(C)(C)C 4203908 PPUYUEPZGGATCN-QMMMGPOBSA-N 185.267 2.406 0 50 AEAA in-vitro NCCSCc1ccccc1F 4206152 OFXJIZFPXNTYGU-UHFFFAOYSA-N 185.267 2.018 0 50 AEAA C[C@@H](N)c1c[nH]c2ccccc12 11920652 VBNMNLNTLNOVIT-SSDOTTSWSA-N 160.220 2.188 0 50 AEAA in-vitro CO[C@H]1CCC[C@]2(C)C[C@H]12 43761697 QZXZUAYLHDQEQQ-HRDYMLBCSA-N 140.226 2.212 0 50 AEAA CC(C)(C)CNC(=O)C(C)(C)C 70228095 YCNZLQGMBBEUAC-UHFFFAOYSA-N 171.284 2.195 0 50 AEAA COC(=O)C(C)(C)c1cccc(F)c1 97756860 JQSDDXXKNUEUGT-UHFFFAOYSA-N 196.221 2.276 0 50 AEAA c1ccc(CCn2ccnc2)cc1 100004509 SSENHTOBLYRWKU-UHFFFAOYSA-N 172.231 2.126 0 50 AEAA Cc1cccc([C@@H]2C[C@H]2[C@H](C)N)c1 238850821 CVLBTLKIZRFOFZ-DLOVCJGASA-N 175.275 2.446 0 50 AEAA in-vitro CN(C)[C@@H]1CC(=O)CCC12CCCC2 725361486 NKDZTUJZCMBCRO-LLVKDONJSA-N 195.306 2.230 0 50 AEAA CSCc1ccco1 409334 SKSFHXVDHVKIBN-UHFFFAOYSA-N 128.196 2.143 0 50 AEAA endogenous,in-man CC(=O)CCC=C(C)C 896810 UHEPJGULSIKKTP-UHFFFAOYSA-N 126.199 2.322 0 50 AEAA endogenous,in-man Cc1cc(O)c(C=O)cc1Cl 2243446 TVDVRKLTHSTZTH-UHFFFAOYSA-N 170.595 2.167 0 50 AEAA in-vitro c1ccc(Nc2ccccn2)nc1 5594560 HMMPCBAWTWYFLR-UHFFFAOYSA-N 171.203 2.220 0 50 AEAA in-vitro CC1(C)CNc2ccccc2O1 19769947 WILBVUMFTFLAHJ-UHFFFAOYSA-N 163.220 2.270 0 50 AEAA in-vitro CCC[C@@H](C)c1cc(N)on1 26515490 LVBCKPWTUDTVQS-ZCFIWIBFSA-N 154.213 2.160 0 50 AEAA in-vitro CCCN(CC)CCC 32150981 XWCCTMBMQUCLSI-UHFFFAOYSA-N 129.247 2.128 0 50 AEAA CSc1cccc(C)n1 32178224 XHDISCDDOYJLGJ-UHFFFAOYSA-N 139.223 2.112 0 50 AEAA Fc1ccc(F)c(Br)n1 98177915 SXNOETYVINFCJZ-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA O=Cc1snc(Cl)c1Cl 116253620 YEGARLICWYWEGA-UHFFFAOYSA-N 182.031 2.262 0 50 AEAA CC(C)(C)OC(=O)c1cccnc1F 232559023 RREGKIPFSZPJKY-UHFFFAOYSA-N 197.209 2.176 0 50 AEAA CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 968100 DTGKSKDOIYIVQL-WEDXCCLWSA-N 154.253 2.194 0 50 AEAA endogenous,in-man C[C@@H]1CCc2ccccc2N1 1226824 JZICUKPOZUKZLL-MRVPVSSYSA-N 147.221 2.433 0 50 AEAA CCOC(=O)c1cccc2[nH]ccc12 2539264 ZIUDZKABRXGZFO-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA in-vitro N=C(N)c1cccc(Cl)c1Cl 2599228 AJVCKUGPVGPLRM-UHFFFAOYSA-N 189.045 2.277 0 50 AEAA in-vitro O=Cc1ccc2c(c1)CCCC2 4290077 NYNSNUNMTUNAEO-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA in-vitro Cc1cnc2c(c1)CCCC2 5160443 GMMKZUPOLVXWFF-UHFFFAOYSA-N 147.221 2.269 0 50 AEAA in-vitro CC(=O)Nc1ccc(Cl)c(O)c1 16124245 FWPNOLFNLHAULD-UHFFFAOYSA-N 185.610 2.004 0 50 AEAA in-vitro CC1(C)COC(C(C)(C)C)=N1 39207463 MCTFMYXTMFPCDM-UHFFFAOYSA-N 155.241 2.240 0 50 AEAA NCc1cc(F)cc(Cl)c1F 108369140 HLAHKRGVUNUSOY-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA in-vitro Oc1cc(F)cc2scnc12 215758987 AVCRXULQWFNUSK-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA CC[C@@H](N)[C@]1(O)CCCC(C)(C)C1 958527604 BBFRZBFMAXPMRD-KOLCDFICSA-N 185.311 2.055 0 50 AEAA NC(=O)c1cccc(Cl)c1Cl 167255 KZKYRHRAVGWEAV-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro c1cc(CNC2CCCC2)ccn1 570735 ZNQODUXHYMFCDP-UHFFFAOYSA-N 176.263 2.114 0 50 AEAA Cc1ccc(CCC(=O)O)cc1C 2580666 FHEOAGCWJWUKJJ-UHFFFAOYSA-N 178.231 2.321 0 50 AEAA in-vitro COc1c(C)cc(C=O)cc1C 2581169 SNIGEINPLSDHBQ-UHFFFAOYSA-N 164.204 2.125 0 50 AEAA in-vitro Cc1cc(O)c(C=O)c(C)c1Cl 3079609 NXNLQPJNVDGFOE-UHFFFAOYSA-N 184.622 2.475 0 50 AEAA in-vitro Cc1ccc([C@H]2CCCN2)o1 4234801 LGGXPKQFJZIICN-MRVPVSSYSA-N 151.209 2.013 0 50 AEAA endogenous,in-man O=C(O)CC1CCCCCC1 4691784 DQNWKASPZFJVMJ-UHFFFAOYSA-N 156.225 2.432 0 50 AEAA in-vitro Cc1ccc2n1CCN[C@H]2C(C)C 4992742 SNNKJLGBMUIAOX-NSHDSACASA-N 178.279 2.097 0 50 AEAA in-vitro CC(C)(C)C[C@H]1C[C@@H](N)C1 146093219 PXJCCRFULNSMLV-ZKCHVHJHSA-N 141.258 2.160 0 50 AEAA O=C(O)C[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 247420398 RAVVDTHJQRTLQN-AJBSGBCOSA-N 192.258 2.309 0 50 AEAA COC(=O)c1ccc2ccccc2n1 31320 CILJSZLWPHTUIP-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA biogenic,in-vitro NNc1ccc(F)c(C(F)(F)F)c1 2243108 MZVWTLIAAUXYAQ-UHFFFAOYSA-N 194.131 2.130 0 50 AEAA in-vitro CCc1cccc2c(CCO)c[nH]c12 2383204 UVSDNCAZVSQJQA-UHFFFAOYSA-N 189.258 2.265 0 50 AEAA in-vitro Cc1ccccc1C[C@@H]1CCCN1 2582583 AEVCYCAGTSOXAE-LBPRGKRZSA-N 175.275 2.290 0 50 AEAA in-vitro Oc1ccc2ccoc2c1 6092584 UVJMVWURCUYFFK-UHFFFAOYSA-N 134.134 2.138 0 50 AEAA in-vitro Cc1ccc(-c2n[nH]c(N)c2C)cc1 12490428 AWVHCNIBUDYGQG-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA Nc1nc(Cl)ccc1C(F)(F)F 39384949 XKMSOSLGTYIFCE-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA CC1(C)/C(=C\CO)[C@H]2CC[C@H]1C2 100439685 JGDHOHFQJJATNG-KWXWZAANSA-N 166.264 2.361 0 50 AEAA CC(C)OB1OC(C)(C)C(C)(C)O1 169743262 MRWWWZLJWNIEEJ-UHFFFAOYSA-N 186.060 2.000 0 50 AEAA CCOC(=O)c1scnc1C1CC1 388625276 GSCCFNUMAJXOCA-UHFFFAOYSA-N 197.259 2.197 0 50 AEAA O=Cc1ccc(C2CCC2)nc1 1775956699 NKRLBIVXKCCORB-UHFFFAOYSA-N 161.204 2.162 0 50 AEAA O=Cc1cccc(Cl)c1 164556 SRWILAKSARHZPR-UHFFFAOYSA-N 140.569 2.153 0 50 AEAA in-vitro CC(C)CS(=O)CC(C)C 399153 MCDJZKPTBCWNSJ-UHFFFAOYSA-N 162.298 2.047 0 50 AEAA Fc1ccccc1S 405150 WJTZZPVVTSDNJJ-UHFFFAOYSA-N 128.171 2.114 0 50 AEAA in-vitro CCCCS(=O)(=O)CCCC 1577165 AIDFJGKWTOULTC-UHFFFAOYSA-N 178.297 2.001 0 50 AEAA in-vitro CCCC/C=C/COC(C)=O 2384585 AWCPMVVOGVEPRC-VOTSOKGWSA-N 156.225 2.296 0 50 AEAA endogenous,in-man C[C@@H]1C[C@H]1c1ccc(C=O)o1 4218680 VBFPNYFEWORKHF-HTRCEHHLSA-N 150.177 2.216 0 50 AEAA in-vitro Cc1ccccc1[C@H](C)O 5226970 SDCBYRLJYGORNK-QMMMGPOBSA-N 136.194 2.048 0 50 AEAA in-vitro CC(C)(C)C(=O)NC1CCCC1 5283898 LKIPKTVRHJFLRD-UHFFFAOYSA-N 169.268 2.091 0 50 AEAA CCNCc1cccc(OCC)c1 8227300 ZGJRRQRYJFIJRX-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA CN(C)C(=O)NC1CCCCCCC1 13829508 DQZCVNGCTZLGAQ-UHFFFAOYSA-N 198.310 2.371 0 50 AEAA in-vitro CCNC(=O)Cc1cccc(Cl)c1 69606203 AEEZZNUILKYTMI-UHFFFAOYSA-N 197.665 2.019 0 50 AEAA c1ccc(-c2cnn3cccnc23)cc1 90751536 KJOHSRIBNZCJNM-UHFFFAOYSA-N 195.225 2.396 0 50 AEAA NCc1ccc(CC2CC2)cc1 259598769 CYVBJACTCQWJDF-UHFFFAOYSA-N 161.248 2.098 0 50 AEAA in-vitro O=C(Nc1cccnc1)C1CCCC1 383569 VJAAXSYKZIFQDR-UHFFFAOYSA-N 190.246 2.210 0 50 AEAA Cn1c2c(c(=N)c3ccccc31)CCC2 4663448 DWKWRNZWSVKZOZ-UHFFFAOYSA-N 198.269 2.146 0 50 AEAA C[C@H]1C[C@@H]1c1ccncc1 8701088 PNZKSTJEQXQXGJ-CBAPKCEASA-N 133.194 2.205 0 50 AEAA COc1ccc2c(=S)[nH]cnc2c1 15780608 LOZCQPRGAVRJND-UHFFFAOYSA-N 192.243 2.301 0 50 AEAA C[C@H](O)c1ccc2ncccc2c1 58836606 UMURLTMHEJCHCA-QMMMGPOBSA-N 173.215 2.288 0 50 AEAA in-vitro Cc1c(F)cnc2[nH]ccc12 66054255 VUPPZIXSDNWZIT-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA in-vitro Cc1cc(C(=O)O)c(Cl)cc1F 75772183 MAPVKGJYOAKBDD-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro Cc1c[nH]c2ncc(F)cc12 144563847 UXKDGKZBLKTHNF-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA Cc1cccc([C@@H]2NC[C@H]2C)c1 259227791 OONRUXKGIJCBIY-MWLCHTKSSA-N 161.248 2.275 0 50 AEAA CC(=O)c1cc(C)c2c(c1O)CCC2 519705 XRHRRUJQJXPHHT-UHFFFAOYSA-N 190.242 2.392 0 50 AEAA biogenic,in-vitro O=c1ssc(Cl)c1Cl 1722340 QGSRKGWCQSATCL-UHFFFAOYSA-N 187.072 2.477 0 50 AEAA endogenous,in-man Clc1ccnc(Br)c1 2513867 SURKZMFXICWLHU-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro COC(=O)c1ccc(Cl)c(C)c1 2517100 QOTGNXMPQNGYDM-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CCc1cccc(C)c1O 2571305 CIRRFAQIWQFQSS-UHFFFAOYSA-N 136.194 2.263 0 50 AEAA in-man CCOC(=O)c1ccc2[nH]ccc2c1 2572399 PDXPRWCJESNIIT-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA in-vitro COC(=O)C12CC3CC(CC(C3)C1)C2 3882861 CLYOOVNORYNXMD-UHFFFAOYSA-N 194.274 2.376 0 50 AEAA in-vitro COc1ccc2c(c1)CCC[C@H]2N 5733836 NWDPZDVSZWOAFS-LLVKDONJSA-N 177.247 2.031 0 50 AEAA in-vitro O=Cc1cccc2c1CCCC2 6093756 BQWSBOWPLAWXAO-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA in-vitro CCCCC(=O)c1cccnc1 19091674 XMPPMKWFQBHNIJ-UHFFFAOYSA-N 163.220 2.455 0 50 AEAA in-vitro C[C@H]1C[C@@H](C)C[C@H](CCO)C1 238860537 ZUXMVGNCVAYNEP-MYJAWHEDSA-N 156.269 2.441 0 50 AEAA in-vitro C1=CCCC(Cn2ccnn2)CC1 1615616168 HVWYVUSFWCOWCD-UHFFFAOYSA-N 177.251 2.025 0 50 AEAA Cc1cccc(-c2ccncn2)c1 388876 UWGWMSXXXGWLHI-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA CCC[C@@H](C)CCOC(C)=O 2379563 JASARFBWVJNEMI-MRVPVSSYSA-N 158.241 2.376 0 50 AEAA in-vitro COc1ccc(S)cc1F 4255946 DBEUVLFLTXYXJF-UHFFFAOYSA-N 158.197 2.123 0 50 AEAA CCCCNc1ccc(Cl)nn1 5821348 SVWAXJOTHJMEPR-UHFFFAOYSA-N 185.658 2.342 0 50 AEAA in-vitro Nc1cccc(Oc2ccccn2)c1 12370416 CLQMOPKXIBQKKG-UHFFFAOYSA-N 186.214 2.456 0 50 AEAA in-vitro CCNCCOc1ccc(C)cc1C 19094404 KGLVALGKKVYSMS-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro C[C@H](CSc1ccccc1)C(=O)O 35756525 UFPQPCFCVBHXFQ-MRVPVSSYSA-N 196.271 2.499 0 50 AEAA in-vitro Cc1ccc(Cl)cc1C=O 39212361 DDYTVUGYXUWXGN-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro CC(=O)c1ccc(N)cc1Cl 39276008 SFWDKRVMIBKYQK-UHFFFAOYSA-N 169.611 2.125 0 50 AEAA in-vitro CC(=O)c1cc(C)nc(Cl)c1 60257947 NGAADBYBVYLBRT-UHFFFAOYSA-N 169.611 2.246 0 50 AEAA Cc1cc(Cl)cc(CN)c1 67800144 YIUQWUGXTNVAOV-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA COC(=O)CCCc1ccccc1F 115700327 WJQPHQUGJIQWQI-UHFFFAOYSA-N 196.221 2.321 0 50 AEAA Cc1ccc(Cl)c(C(=O)O)c1 1678775 LEBWXJZAWTVKFL-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro c1ccc2c(c1)CCCN2 1706876 LBUJPTNKIBCYBY-UHFFFAOYSA-N 133.194 2.045 0 50 AEAA in-vitro CCCCc1ccc(CN)cc1 2579272 IBVGSPOHLFKLHM-UHFFFAOYSA-N 163.264 2.488 0 50 AEAA in-vitro Cc1ccccc1C[C@H]1CCCN1 3732258 AEVCYCAGTSOXAE-GFCCVEGCSA-N 175.275 2.290 0 50 AEAA in-vitro Cc1cc2cc(N)ccc2o1 4343568 BPWUIVGFGOGGHR-UHFFFAOYSA-N 147.177 2.323 0 50 AEAA in-vitro Cc1ccc(OC[C@H](C)N)cc1C 11849664 KTZHAJSXBVUZEA-JTQLQIEISA-N 179.263 2.029 0 50 AEAA C[C@@H]1CCN1C(=O)OC(C)(C)C 79669701 QWHDUFSDHJKMJP-SSDOTTSWSA-N 171.240 2.016 0 50 AEAA Cc1cc(CO)ccc1OC(C)C 82529622 FSDXLRIZAYCTCD-UHFFFAOYSA-N 180.247 2.275 0 50 AEAA CC(=O)CC(=O)c1ccccc1C 100081835 NMAFBIMJKFWSCI-UHFFFAOYSA-N 176.215 2.157 0 50 AEAA in-vitro Cc1cc(C=O)cc2c1CCC2 221010372 RFRXNOAIZYWHDR-UHFFFAOYSA-N 160.216 2.296 0 50 AEAA COC(=O)c1ccc(C)c(N)c1Cl 238384014 WTKVUWVCXDIMLE-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA C[C@H]1OC(=O)c2ccc(F)cc21 1857777582 GZPUPDFZOLCBAD-RXMQYKEDSA-N 166.151 2.057 0 50 AEAA CC(C)COC(=O)CC(C)C 1566476 KEBDNKNVCHQIJU-UHFFFAOYSA-N 158.241 2.232 0 50 AEAA endogenous,in-man CC[C@H]1C=CCC1 1699513 HICUGGYRYZOXJI-ZETCQYMHSA-N 96.173 2.363 0 50 AEAA C[C@H]1CC(C)(C)CC1=O 4975178 OXTQEWUBDTVSFB-LURJTMIESA-N 126.199 2.012 0 50 AEAA endogenous,in-man Clc1cnc2[nH]ccc2c1 6643319 MFZQJIKENSPRSJ-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Cc1ccc(=S)[nH]c1 15781522 IYKXPOCKTZADOH-UHFFFAOYSA-N 125.196 2.053 0 50 AEAA in-vitro CCCN1CCCc2ccc(N)cc21 19779401 ZUKBSPMQIOFWIC-UHFFFAOYSA-N 190.290 2.431 0 50 AEAA COc1ccnc(Cl)c1Cl 35569872 OBRWPFVCRVLSBK-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA COC(OC)c1ccc(F)cc1F 78169595 BSCXOIPRVSWFFT-UHFFFAOYSA-N 188.173 2.256 0 50 AEAA in-vitro COC(=O)Cc1occc2cccc1-2 205045210 DKZUKVAJUMPSBN-UHFFFAOYSA-N 190.198 2.100 0 50 AEAA Cc1ccccc1-c1c(C)nnnc1C 1616034272 BFXLWVMBVKEEAE-UHFFFAOYSA-N 199.257 2.464 0 50 AEAA O=C(O)[C@@]12C=C[C@@H](C1)c1ccccc12 1630595 MDCSRCMVAGQWEU-UFBFGSQYSA-N 186.210 2.066 0 50 AEAA Cc1ccccc1N=S=O 6071895 XYPGFEPVLMKJKM-UHFFFAOYSA-N 153.206 2.023 0 50 AEAA CC[C@H](N)c1cccc(F)c1 8698378 LJVGBCCRQCRIJS-VIFPVBQESA-N 153.200 2.236 0 50 AEAA in-vitro CC1(C)C=C[C@H]2[C@@H](C1=O)C2(C)C 39437528 UFVFQFLWPYJJKO-YUMQZZPRSA-N 164.248 2.424 0 50 AEAA CCCc1nnc(Cl)s1 67425289 LBXYWUVJISBEQC-UHFFFAOYSA-N 162.645 2.144 0 50 AEAA in-vitro CC1(C)[C@H]2C[C]3[CH][C](CO)[CH][C]3[C@H]1C2 104303423 BRHGMJRDLOXNSR-CMPLNLGQSA-N 189.278 2.190 0 50 AEAA CCc1cc(F)c(C(=O)O)c(F)c1 204197805 JPPWJZRJKFKBOZ-UHFFFAOYSA-N 186.157 2.225 0 50 AEAA CC(C)CNC(=O)Cc1cccs1 363092 FUDQFNQABWOMIS-UHFFFAOYSA-N 197.303 2.063 0 50 AEAA CCCc1ccncc1C 6710643 BEBMSCLUBWVGGA-UHFFFAOYSA-N 135.210 2.343 0 50 AEAA in-vitro Cc1ccc2cc(C(=O)O)n(C)c2c1 8414249 UOYQRVMRLSQCON-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA in-vitro CCCC(=O)Nc1ncc(C)s1 13330241 KJFBQGNPSVVDIT-UHFFFAOYSA-N 184.264 2.190 0 50 AEAA O=C(O)c1c[nH]c2cc(F)ccc12 20269202 ITDFSNLFIZWJDB-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro CCc1ccc(C(=O)[C@H](C)NC)cc1 41608880 FUYPDKFWOHBUFT-VIFPVBQESA-N 191.274 2.040 0 50 AEAA in-vitro Cc1csc(CCC(=O)O)c1 82855077 CEECDTJIITUVQF-UHFFFAOYSA-N 170.233 2.074 0 50 AEAA in-vitro Cc1ccc(N2CCCC2=O)c(F)c1 141757119 FSPGGMLSROWYDR-UHFFFAOYSA-N 193.221 2.261 0 50 AEAA Clc1ccc2c(n1)NCCCC2 238530464 RWJIGNVGZONZSC-UHFFFAOYSA-N 182.654 2.483 0 50 AEAA Cc1conc1-c1ccc(N)cc1 675068085 RZQNWVTWHLSDSN-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA CC(=O)Nc1ccc2oc(C)nc2c1 247555 BBVZUZCKDOOBDC-UHFFFAOYSA-N 190.202 2.095 0 50 AEAA Cc1cccc(SCC(=O)O)c1 1662513 SIBHZMYQOKCHQY-UHFFFAOYSA-N 182.244 2.172 0 50 AEAA C[C@H](CCN)c1ccccc1 11629489 HJMCIHLESAJJQL-SECBINFHSA-N 149.237 2.139 0 50 AEAA in-vitro Nc1cccc(-c2cscn2)c1 19089100 IEKBOUQLQRHVRN-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro Cc1cc(C)c2c(=O)cc[nH]c2c1 19721944 HTNWWTAMEUZKJJ-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro OCC1CCC(C(F)(F)F)CC1 84348429 DYUAPKHFRXRMTL-UHFFFAOYSA-N 182.185 2.347 0 50 AEAA in-vitro O=NN1C[C@@]23C=CCC[C@]2(CCC3)C1 101093320 MTVBCVNJBJKAHK-QWRGUYRKSA-N 192.262 2.490 0 50 AEAA O[C@H]1C[C@@H](c2ccccc2F)C1 238856191 VHXUJYIIQIRAEB-OCAPTIKFSA-N 166.195 2.064 0 50 AEAA Cc1cc(O)c(C(C)C)cc1N 52617 RGRUKJFIPJHWNL-UHFFFAOYSA-N 165.236 2.406 0 50 AEAA CC(=O)Nc1ccc2ncccc2c1 971210 GJEUIVYGSBNNKW-UHFFFAOYSA-N 186.214 2.193 0 50 AEAA in-vitro c1ccc(CC2CCNCC2)cc1 1656366 ABGXADJDTPFFSZ-UHFFFAOYSA-N 175.275 2.229 0 50 AEAA Clc1ccc2ncoc2c1 8215929 JJOOKXUUVWIARB-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA O=Cc1cc(F)cc(OC(F)F)c1 47203353 VQANZPHGKJFBKB-UHFFFAOYSA-N 190.120 2.240 0 50 AEAA in-vitro Cc1ccc2c(c1)OC=C(O)N2 101174638 SSRPUNCSGGVDKP-UHFFFAOYSA-N 163.176 2.156 0 50 AEAA O=C(O)c1ccc2ncccc2c1F 306797318 XWVJKZUJSDXPPW-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA O=Cc1ccc(F)c(Cl)c1 165047 GVORVQPNNSASDM-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro CCc1ccc(C(=O)O)s1 334224 ZVBNGIDVTPTFCL-UHFFFAOYSA-N 156.206 2.009 0 50 AEAA in-vitro Cc1cc(N)ccc1Cl 399225 HIHCTGNZNHSZPP-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro COc1ccc(C)cc1CCC(=O)O 1207250 KLVRTUOZJWPLSU-UHFFFAOYSA-N 194.230 2.021 0 50 AEAA Fc1cccc2cccnc12 1682855 RNAAXKYOTPSFGV-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro Nc1cc(C(F)(F)F)ccc1F 1706172 DRKWGMXFFCPZLW-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@@H]1c1ccc(F)cc1 22204288 QJJWMUZHTDQZDW-RKDXNWHRSA-N 180.178 2.014 0 50 AEAA in-vitro Fc1ccc2c(c1Cl)CCN2 38530179 ZGDMHRLSOGHDSZ-UHFFFAOYSA-N 171.602 2.447 0 50 AEAA Fc1ccc(-c2cn[nH]c2)cc1 39088966 ODQIVMKWVSKSKF-UHFFFAOYSA-N 162.167 2.216 0 50 AEAA in-vitro O=Cc1cc2c(s1)CCCC2 39188607 YLGIEQLKBWKRRT-UHFFFAOYSA-N 166.245 2.439 0 50 AEAA O=C(O)C/C=C/c1ccc(F)cc1F 71507663 YSPWZYUZWBSAQW-OWOJBTEDSA-N 198.168 2.453 0 50 AEAA CCOC(=S)c1ccccc1O 71618191 GESBUOGNXHGLOA-UHFFFAOYSA-N 182.244 2.104 0 50 AEAA Brc1ncn2ccccc12 75772378 ZYZGPMFOTXMGRA-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro CC(C)c1cccc(=O)cc1 85947561 IWPWMAJDSLSRIP-UHFFFAOYSA-N 148.205 2.170 0 50 AEAA in-vitro O=C1N[C@@H](c2ccccc2)CS1 90668129 FROGLEWKVOIXBM-MRVPVSSYSA-N 179.244 2.184 0 50 AEAA in-vitro C[C@@H]1CC=C(O)CC1 113261829 RMGKOJUDMGZJJG-ZCFIWIBFSA-N 112.172 2.248 0 50 AEAA CC[C@@H]1[C@H](C)[C@H]1C(=O)NC(C)(C)C 248332743 JEACVTHLHUIHCL-DJLDLDEBSA-N 183.295 2.193 0 50 AEAA c1ccc2c(c1)sc1[n+]2CCS1 53150 YGRRLQCTHQDJAW-UHFFFAOYSA-N 194.304 2.295 0 50 AEAA O=C(Oc1ccccc1)c1cccnc1 394007 QEJPOSAIULNDLU-UHFFFAOYSA-N 199.209 2.301 0 50 AEAA CC1(C)Oc2ccccc2O1 1727295 BWBIFYYKIWPTRV-UHFFFAOYSA-N 150.177 2.194 0 50 AEAA in-vitro O=C(O)/C=C/c1ccc(F)c(F)c1 2539345 HXBOHZQZTWAEHJ-DUXPYHPUSA-N 184.141 2.063 0 50 AEAA CCN(/C=C/N(CC)CC)CC 3070168 OSAXUDJOIOXQFR-MDZDMXLPSA-N 170.300 2.141 0 50 AEAA N[C@H]1CCC[C@H](C(F)(F)F)C1 8728673 FFCACAFKNHPVNI-WDSKDSINSA-N 167.174 2.066 0 50 AEAA in-vitro O=C(O)C[C@@H]1CCOc2ccccc21 20259988 BEALYTAVZUJEOO-QMMMGPOBSA-N 192.214 2.027 0 50 AEAA in-vitro Cc1ncc(CC(C)C)nc1C 26719414 HPAYBTQBMQPWCN-UHFFFAOYSA-N 164.252 2.292 0 50 AEAA O=C(O)[C@@H]1C[C@H]1c1ccccc1F 31829255 OLDXGEXZLWOGJN-JGVFFNPUSA-N 180.178 2.014 0 50 AEAA in-vitro O=C(O)C/C=C/c1cccc(F)c1 34402277 DKMPQUMKZCYVKU-DUXPYHPUSA-N 180.178 2.314 0 50 AEAA in-vitro Cc1cccc2nc(N)sc12 45238029 JNPSTPOSZUGYDH-UHFFFAOYSA-N 164.233 2.187 0 50 AEAA Cc1cc(C)c(C(=O)[C@@H](C)N)c(C)c1 58399568 AHMUIJUZADHYHZ-SNVBAGLBSA-N 191.274 2.142 0 50 AEAA Br/C=C/Br 78807638 UWTUEMKLYAGTNQ-OWOJBTEDSA-N 185.846 2.247 0 50 AEAA in-vitro CN(C)c1ccc([Si](C)(C)C)cc1 169818289 XWSAQLPVZORNHH-UHFFFAOYSA-N 193.366 2.298 0 50 AEAA Cc1nc2c(O)cc(Cl)cc2[nH]1 238492721 GSUPYBKZCJCNQZ-UHFFFAOYSA-N 182.610 2.230 0 50 AEAA CCOC(=O)c1c(C)cccc1OC 393055 GQLSLEBNODXANJ-UHFFFAOYSA-N 194.230 2.180 0 50 AEAA in-vitro COC(=O)c1cccc(Cl)c1C 393269 LCWKTHHPYGUFHR-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CCC(C)(C)Cl 1586305 CRNIHJHMEQZAAS-UHFFFAOYSA-N 106.596 2.414 0 50 AEAA NCCNc1cccc2ccccc12 1700217 NULAJYZBOLVQPQ-UHFFFAOYSA-N 186.258 2.210 0 50 AEAA in-vivo Cc1ccc(Cl)c(CC(=O)O)c1 3750847 JRLYJSVLGHEJDI-UHFFFAOYSA-N 184.622 2.276 0 50 AEAA in-vitro CC(C)CCNC(=O)C(C)(C)C 5380455 GUXUVZWLLMVNOS-UHFFFAOYSA-N 171.284 2.195 0 50 AEAA Cc1[nH]c(C)c(Cl)c(=O)c1Cl 8830661 ZDPIZLCVJAAHHR-UHFFFAOYSA-N 192.045 2.299 0 50 AEAA in-man Cc1nc2ccc(F)cc2[nH]1 12672023 IWDUKSHNFODGKM-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA in-vitro N[C@@H]1CCc2cc(Cl)ccc21 19810474 CCNOGOGUHOMLMI-SECBINFHSA-N 167.639 2.286 0 50 AEAA in-vitro CC(C)Oc1ccc(N)cc1F 20474938 ICUXLCRUPIGCIB-UHFFFAOYSA-N 169.199 2.195 0 50 AEAA in-vitro CCOC(=O)c1nc(C2CC2)cs1 42684232 WIYBXTNEMTVQBH-UHFFFAOYSA-N 197.259 2.197 0 50 AEAA O=NN1C[C@@]23C=CCC[C@@]2(CCC3)C1 43214778 MTVBCVNJBJKAHK-WDEREUQCSA-N 192.262 2.490 0 50 AEAA CC(=O)c1ccc2c(c1O)CCCC2 71625079 NZAVQJCDRYONGJ-UHFFFAOYSA-N 190.242 2.474 0 50 AEAA N[C@@H]1CCC[C@H]2CCCC[C@H]12 105033366 RCURQHDMKQNLQF-KXUCPTDWSA-N 153.269 2.304 0 50 AEAA in-vitro C[C@@H]1[C@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C 138098621 YCJJWXPLEWSYFQ-BZNPZCIMSA-N 182.263 2.389 0 50 AEAA Nc1c(F)cc(C2CC2)cc1F 149474601 ZBCVNLNQFYYPCK-UHFFFAOYSA-N 169.174 2.424 0 50 AEAA C[Si](C)(C)C(F)(F)F 169743136 MWKJTNBSKNUMFN-UHFFFAOYSA-N 142.196 2.426 0 50 AEAA CCc1noc(C2CCCC2)n1 306482911 JFUUEGVSQBPYMP-UHFFFAOYSA-N 166.224 2.290 0 50 AEAA COC(=O)/C=C/c1ccccc1F 1394837 HEGMSNMENPDWJB-VOTSOKGWSA-N 180.178 2.012 0 50 AEAA in-vitro CN[C@H](C)CC1CCCC1 2041152 HFXKQSZZZPGLKQ-MRVPVSSYSA-N 141.258 2.175 0 50 AEAA in-man Cc1ccncc1Cl 2599069 VLNXNJMHLZFECV-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro Cc1oc2c(c1C)C(=O)CCC2 19091569 GEKWXPNXQKNHCS-UHFFFAOYSA-N 164.204 2.415 0 50 AEAA CCOc1ccc(C=O)c(C)c1 19735464 LGYXARHGMQFGTJ-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA in-vitro Cc1cccc2cc(C(=O)O)cnc12 32099220 IKQVXJGBIGBKNW-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro O[C@H]1CCCC[C@H]1Oc1ccccc1 37695680 YQVLZECCVJWFMV-NWDGAFQWSA-N 192.258 2.369 0 50 AEAA O=CNc1cccc(C(F)(F)F)c1 244281 PPECHNDWLRNHEA-UHFFFAOYSA-N 189.136 2.274 0 50 AEAA in-vitro CC(C)(C)OC(=O)n1cccc1 396082 IZPYBIJFRFWRPR-UHFFFAOYSA-N 167.208 2.271 0 50 AEAA CC(=O)CCCC(C)C 1671497 DPLGXGDPPMLJHN-UHFFFAOYSA-N 128.215 2.402 0 50 AEAA CCCNC(=O)Nc1ccccc1 2170728 NKOFPGOHUMCOLQ-UHFFFAOYSA-N 178.235 2.218 0 50 AEAA Cc1cc(C=O)ccc1N1CCCC1 2505919 OOQCMWBRBGSKQX-UHFFFAOYSA-N 189.258 2.408 0 50 AEAA in-vitro Cc1ccc(F)c(O)c1Cl 2574978 RPTGCWUNGWVQET-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA in-vitro C[C@@H]1CO[C@@H]([C@H]2CC=CCC2)O1 4567056 LOMXZABWGGLGKI-KXUCPTDWSA-N 168.236 2.104 0 50 AEAA Fc1cccc2ncccc12 6094307 WMFXCDGQRHJFKL-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro CC[C@H](N)c1cc(F)cc(F)c1 8698410 PFFDHDIEJYLKMD-VIFPVBQESA-N 171.190 2.375 0 50 AEAA O=Cc1cccnc1OC1CCCC1 12359588 QFHKBAVBMVWDEF-UHFFFAOYSA-N 191.230 2.216 0 50 AEAA in-vitro Clc1cccc2[nH]cnc12 20156635 RPYPMOKNVPZWKZ-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro CSc1cc(C)nc(Cl)n1 22007469 GLWCUQHONLZTOE-UHFFFAOYSA-N 174.656 2.160 0 50 AEAA in-vitro CC(C)(C)OC(=O)N1CC2(CCC2)C1 72194285 URTIXDXQQGKKNT-UHFFFAOYSA-N 197.278 2.407 0 50 AEAA in-vitro CCCC[C@]1(O)C[C@@H](C)N(C)C[C@H]1C 244774229 PPZFTLDTFSBLGL-UTUOFQBUSA-N 199.338 2.268 0 50 AEAA CC(C)(C)C(=O)[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2 248300187 ZWZLHVUUCNUVLH-AXTSPUMRSA-N 196.290 2.009 0 50 AEAA CC(C)(C)C(=O)[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2 248300190 ZWZLHVUUCNUVLH-XKNYDFJKSA-N 196.290 2.009 0 50 AEAA Cc1ccc([C@]2(CO)CC2(F)F)cc1 642885980 ZNXIOMMZOVINFT-SNVBAGLBSA-N 198.212 2.264 0 50 AEAA CO[C@](C)(c1ccccc1)C(C)(C)O 393462 CTXWOPTUGKPLRO-GFCCVEGCSA-N 194.274 2.319 0 50 AEAA Cc1cc(N2CCCC2)ccc1C=O 567463 YXOJINLHPFVAAB-UHFFFAOYSA-N 189.258 2.408 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2 4529204 LDWAIHWGMRVEFR-VGMNWLOBSA-N 154.253 2.051 0 50 AEAA biogenic,in-vitro O=Cc1ccc2c(c1)OCCCCO2 196411596 CTAFCKTVMVPWDS-UHFFFAOYSA-N 192.214 2.051 0 50 AEAA in-vitro CC(C)(C)O[C@@H]1C[C@H](CN)C1(C)C 1535542674 GIOVKRGQJUDEFL-RKDXNWHRSA-N 185.311 2.175 0 50 AEAA O=C1c2ccccc2NC12CCC2 1857781073 JBKQEQSSVJPDPR-UHFFFAOYSA-N 173.215 2.218 0 50 AEAA CCC(=O)Nc1ccc(F)cc1 394233 MXCKOVUKAAUIQS-UHFFFAOYSA-N 167.183 2.174 0 50 AEAA CCc1cccc(OC)c1 1627100 DWLZULQNIPIABE-UHFFFAOYSA-N 136.194 2.258 0 50 AEAA in-vitro C1=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]2C1 100018904 HECLRDQVFMWTQS-XKNYDFJKSA-N 132.206 2.385 0 50 AEAA in-vitro COc1ncccc1NC(C)(C)C 212879167 KNFHUHWGLSSVFV-UHFFFAOYSA-N 180.251 2.301 0 50 AEAA O=Cc1ccc(-c2cccc(O)c2)cn1 725269485 MEBIPCQUDKLAHT-UHFFFAOYSA-N 199.209 2.267 0 50 AEAA CN(C)[C@@H]1CC(=O)CC[C@H]1C(C)(C)C 725361934 QLZVQWHWGZCANY-GHMZBOCLSA-N 197.322 2.332 0 50 AEAA OCCCc1ccccc1Cl 1566605 RROVHEOLZYPASG-UHFFFAOYSA-N 170.639 2.265 0 50 AEAA in-vitro CC(C)(C)c1ccc(CCN)cc1 2572160 WKCZSFRAGKIIKN-UHFFFAOYSA-N 177.291 2.485 0 50 AEAA in-vitro COc1ccc([C@@H]2CC[C@H](O)C2)cc1 57488574 BHWAOTXBQXZALS-MNOVXSKESA-N 192.258 2.324 0 50 AEAA CC(C)(Nc1ccccc1)[P@@H](=O)O 71774336 QFKIBXZORARTEH-UHFFFAOYSA-N 199.190 2.302 0 50 AEAA CC(C)c1c[nH]nc1[C@@H]1CCCNC1 82387831 AEJICHUDVFIESG-SECBINFHSA-N 193.294 2.000 0 50 AEAA CC1=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 104283398 KZJASHFNNVIPCM-AXTSPUMRSA-N 132.206 2.385 0 50 AEAA CCCc1ccc(NC(N)=S)cc1 100291 CCWKBXNBOGLFHK-UHFFFAOYSA-N 194.303 2.295 0 50 AEAA CC(=O)c1ccccc1-n1ccnc1 1385218 CUBZSVCEOTUDGR-UHFFFAOYSA-N 186.214 2.075 0 50 AEAA in-vitro OCc1c(F)cccc1C(F)(F)F 2600085 TZUCYZIRXZYZOP-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro COc1cccc2c(N)cc(C)nc12 26440570 WFHHZADQRAEVQU-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA in-vitro Nc1ccc(F)c(F)c1NC1CC1 53163373 RNABMWRVULENDE-UHFFFAOYSA-N 184.189 2.121 0 50 AEAA CC(C)CO[C@@H]1CC(=O)CC[C@H]1C 725359597 DSWFIYMFTGLYCT-MWLCHTKSSA-N 184.279 2.417 0 50 AEAA CCCO[C@H]1CC(=O)CC[C@@H]1C 725362950 WINKTLKXSCDMCQ-WPRPVWTQSA-N 170.252 2.171 0 50 AEAA Cc1nc(Br)ccc1F 2383993 BFQONZCQHGIKIY-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro Cc1ccc(CNC(=O)C(C)C)cc1 5543873 RPTXJDSCKSQMIJ-UHFFFAOYSA-N 191.274 2.267 0 50 AEAA Cc1ccc2ncccc2c1N 12336356 KQIDQFHIEFDWPM-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro CCC(CC)C(=O)Nc1ccon1 13746913 OAAPIPDYKSTTMD-UHFFFAOYSA-N 182.223 2.049 0 50 AEAA CCC(=O)c1cccc(C)c1O 34589123 VJAWQHFZOOLASY-UHFFFAOYSA-N 164.204 2.293 0 50 AEAA Oc1cnc2cccc(F)c2c1 38522827 MFBCSCDTUVFSBG-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA O=C1CC[C@@H](c2ccc(Cl)cc2)N1 57937578 BSYBLMDNOUEPRW-VIFPVBQESA-N 195.649 2.291 0 50 AEAA O=Cc1cc(-c2cccc(F)c2)no1 64033754 FMVCEZDURIQSCF-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA in-vitro O=c1ccc2c(Cl)cccc2[nH]1 115188763 DGIQZKXQEUGFPA-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA Nc1cc(C(F)F)c(Cl)cn1 238626661 FYNMRRANJAXXFJ-UHFFFAOYSA-N 178.569 2.255 0 50 AEAA CCO[C@H]1CC(=O)CC[C@H]1C(C)C 725363119 YEBOXHJYWGNRSU-QWRGUYRKSA-N 184.279 2.417 0 50 AEAA Clc1ncnn2c(Cl)ccc12 1857780033 AGDHHUKDLBZAGC-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA c1ccc(CNCc2ccccn2)cc1 299694 RRLRWANEZGPBAD-UHFFFAOYSA-N 198.269 2.371 0 50 AEAA in-vitro COc1cccc2c(C=O)ccnc12 1526853 BGPDVGSICZEUHR-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA Cc1cc2c(cc1C)C(=O)CC2 2018432 ZAZMJPVXTZEDDN-UHFFFAOYSA-N 160.216 2.432 0 50 AEAA CCC(=O)c1cccc(F)c1 4264643 RPMOHVRRKYJFSB-UHFFFAOYSA-N 152.168 2.418 0 50 AEAA in-vitro c1ccc(NN2CCCCC2)cc1 5484181 KMJZFJMFHOPFPJ-UHFFFAOYSA-N 176.263 2.499 0 50 AEAA CN[C@@H](C)c1ccc(F)cc1 6950492 YORRIBKELCOOIJ-ZETCQYMHSA-N 153.200 2.106 0 50 AEAA in-vitro CCn1c(C)nc2cc(NC)ccc21 110446270 JSTYINXHVMVXOW-UHFFFAOYSA-N 189.262 2.406 0 50 AEAA O=C(O)c1cccc2cc(F)cnc12 215773434 ZFLUVYREXQUUNH-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA CC(C)(O)[C@H](N)C1CCCCCC1 958528136 JWQDJUDSRHOZEB-SNVBAGLBSA-N 185.311 2.055 0 50 AEAA CC[C@H](N)[C@@]1(O)CCC[C@H](C)CC1 958528588 VTTBEXYOHQEXNO-GARJFASQSA-N 185.311 2.055 0 50 AEAA CC(C)(C)OC(=O)c1cccc(N)c1 161486 YGIRNXMYJLWFLH-UHFFFAOYSA-N 193.246 2.224 0 50 AEAA in-vitro c1ccc2c(Cn3ccnc3)c[nH]c2c1 293947 FRADTKAUXQUOIJ-UHFFFAOYSA-N 197.241 2.413 0 50 AEAA biogenic,in-vivo Cc1c(F)cc(C(=O)O)c(F)c1F 2565579 BLYIPGURQKHLOM-UHFFFAOYSA-N 190.120 2.111 0 50 AEAA in-vitro CCCOC[C@@H](C)OC(=O)C(C)C 3122406 DGDPXJZBZAVFBA-SECBINFHSA-N 188.267 2.001 0 50 AEAA CCOc1cccc(CNC2CC2)c1 8325192 KKQXHZGQVICPIR-UHFFFAOYSA-N 191.274 2.337 0 50 AEAA CSc1c[nH]c2ncnc(Cl)c12 34450747 OUDUMILAWSRWRY-UHFFFAOYSA-N 199.666 2.333 0 50 AEAA O=C(O)c1cc(F)c(Cl)c(F)c1 36532789 PVIHLHXXVCVGTP-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA CC(=O)c1cccc(C)c1F 59873268 RVKFUFWKGZPWBR-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro Cc1cccc(OC[C@@H](N)C2CC2)c1 68902125 YROHOKGWMDIJJS-GFCCVEGCSA-N 191.274 2.111 0 50 AEAA CC(C)n1c(C=O)nc2ccccc21 781085 GHWMKMLXYMLFPR-UHFFFAOYSA-N 188.230 2.430 0 50 AEAA in-vitro CCCC(=O)OCCC(C)C 1693597 PQLMXFQTAMDXIZ-UHFFFAOYSA-N 158.241 2.376 0 50 AEAA endogenous,in-man CCC[C@@H](C)C(C)=O 2168401 GYWYASONLSQZBB-ZCFIWIBFSA-N 114.188 2.012 0 50 AEAA in-vitro Cc1cccc2[nH]c(C(=O)O)cc12 2582713 QMSCXKCJGFIXDF-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro CC[C@H](O)CCC(C)C 5651120 MNBIBGDICHMQFN-QMMMGPOBSA-N 130.231 2.194 0 50 AEAA in-vitro COc1c(Cl)cccc1C(=O)O 33946165 NKVUYEGKHRDEBB-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro Cc1cc([C@H](C)N)ccc1F 34193531 JBEYNOQDGHMKQW-ZETCQYMHSA-N 153.200 2.154 0 50 AEAA in-vitro COc1ccc(Cl)c(O)c1F 38529656 YZBJWCVCQBLADF-UHFFFAOYSA-N 176.574 2.193 0 50 AEAA in-vitro NCc1cccc2sccc12 89195278 TZFMFHJVMMZUJF-UHFFFAOYSA-N 163.245 2.360 0 50 AEAA in-vitro CC(C)C[C@H](N)C1(O)CCCCC1 116803390 NQHNLQHVNSSRRN-JTQLQIEISA-N 185.311 2.055 0 50 AEAA CC[C@@H]1CCCCN1[C@H]1CCCNC1 247722547 BRUXPGUKBGQGAT-NEPJUHHUSA-N 196.338 2.003 0 50 AEAA c1ccc(-n2cc3c(n2)CCCN3)cc1 382676107 RHQAWIMFLNUFNA-UHFFFAOYSA-N 199.257 2.230 0 50 AEAA CCO[C@H](C)Oc1ccccc1O 162195 RJXXCLQZUVADGY-QMMMGPOBSA-N 182.219 2.154 0 50 AEAA in-vitro CC[C@@H](C)NC(=O)NC1CCCCC1 388967 JNXNNHVJXOJOAD-SECBINFHSA-N 198.310 2.417 0 50 AEAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1482164 NOOLISFMXDJSKH-KXUCPTDWSA-N 156.269 2.440 0 50 AEAA endogenous,fda CCCCOC(=O)c1ccccc1O 1576866 YFDUWSBGVPBWKF-UHFFFAOYSA-N 194.230 2.349 0 50 AEAA endogenous,in-man Nc1ccc(F)cc1C(F)(F)F 1706171 LRCQLCWUUBSUOY-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro O=C(O)c1ccnc2c(F)cccc12 20272698 LJQYQWOPXLPHDV-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro N[C@H]1CCC[C@H]1Cc1ccc(F)cc1 22130023 QDTQPMOMFUJZMV-JQWIXIFHSA-N 193.265 2.496 0 50 AEAA COC(=O)c1c(C)cccc1Cl 44670719 RYUYMMGUQYRLQX-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CC1(C)CC(=O)[C@]2(C)C=C[C@H]12 45070309 PSLOWJFLIWZVKE-GMSGAONNSA-N 150.221 2.178 0 50 AEAA OCc1cncc(-c2ccccc2)c1 91351690 NNFNSBSOUGRAQP-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA [C-]#[N+]c1ccc(N2CCOCC2)cc1 95686583 TVMUDUURDNRXNZ-UHFFFAOYSA-N 188.230 2.074 0 50 AEAA in-vitro CC(C)(C)N([O])C(C)(C)C 95741241 CKJMHSMEPSUICM-UHFFFAOYSA-N 144.238 2.231 0 50 AEAA CCc1ccc(C(C)=O)cc1 1866980 NODGRWCMFMEGJH-UHFFFAOYSA-N 148.205 2.452 0 50 AEAA in-man CCCOc1ccccc1 2034347 DSNYFFJTZPIKFZ-UHFFFAOYSA-N 136.194 2.475 0 50 AEAA CCc1c(C(=O)O)csc1C 2559442 PLGXACUSGWZNKZ-UHFFFAOYSA-N 170.233 2.317 0 50 AEAA in-vitro COc1ccc([C@H]2CCCNC2)cc1 20417638 XOFIBRNSGSEFHC-NSHDSACASA-N 191.274 2.162 0 50 AEAA CC[C@H](C)n1cccc1C=O 35431338 JUUJATCITRUDEN-QMMMGPOBSA-N 151.209 2.272 0 50 AEAA Oc1c(F)cc(F)cc1Cl 36533684 BIMMYORCXVUELS-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro Clc1ccc2cc[nH]c2n1 100002980 DSCOSIUAQUDGJM-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Cc1ccc(C2CC2)c(N)c1 134871985 AZOPINOAUBFEBL-UHFFFAOYSA-N 147.221 2.455 0 50 AEAA CC1(C)[C@@H]2CC[C@@H]1C[C@@]2(C)O 231192863 YXIIIGJOEDNXOJ-KHQFGBGNSA-N 154.253 2.194 0 50 AEAA CCC(CC)[C@H](N)C1(O)CCCC1 958527546 CHCSJZXRZCCCQJ-JTQLQIEISA-N 185.311 2.055 0 50 AEAA CCc1cc(=O)oc2cc(O)ccc12 90067 UNRDBISCGQHNDA-UHFFFAOYSA-N 190.198 2.061 0 50 AEAA in-vitro O=C(O)/C(F)=C/c1ccccc1 160383 QONCEXMULRJPPY-VURMDHGXSA-N 166.151 2.082 0 50 AEAA in-vitro COC(=O)Nc1ccc(C)cc1C 395291 QFBGSLGVRBGONE-UHFFFAOYSA-N 179.219 2.482 0 50 AEAA Cc1ccc2c(C=O)c[nH]c2c1 2509985 LZERQSJGPXFAKB-UHFFFAOYSA-N 159.188 2.289 0 50 AEAA in-vitro Fc1cnc(F)c(Cl)c1 14982363 ATKDHGGWYZLPPJ-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA CCOC(=O)c1cc(OC)ccc1C 21303532 HOAVCIXZWWYJKJ-UHFFFAOYSA-N 194.230 2.180 0 50 AEAA O=C(O)c1csc(C2CC2)c1 86689740 ZPVOXWLUTDGXSM-UHFFFAOYSA-N 168.217 2.324 0 50 AEAA [C-]#[N+]c1ccc(F)cc1 95713366 FEUHGXVGNQTPGQ-UHFFFAOYSA-N 121.114 2.376 0 50 AEAA in-vitro CC(=O)OC[C@@H]1C[C@H]1c1ccccc1 295696 NJRPHCOIPZNJRF-RYUDHWBXSA-N 190.242 2.353 0 50 AEAA Fc1ccc(F)c(F)c1 406987 PEBWOGPSYUIOBP-UHFFFAOYSA-N 132.084 2.104 0 50 AEAA in-vitro CCCC(=O)NC1CCCCC1 1867052 MIUPVUSAABKKQX-UHFFFAOYSA-N 169.268 2.235 0 50 AEAA CC[C@H]1N=C(C)[C@H](C)S1 29786605 CSACPVARWHDAET-BQBZGAKWSA-N 143.255 2.319 0 50 AEAA endogenous,in-man COc1ccc2cc(C)c(N)nc2c1 32099235 WBLHMNLNMGJYDE-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA Cc1cc(N)c2cc(F)cc(F)c2n1 32099932 OAYRPIWHSNVFPB-UHFFFAOYSA-N 194.184 2.404 0 50 AEAA in-vitro Cc1cccc(C(C)(C)C(=O)O)c1 33487181 WDKWQWKHODEFBT-UHFFFAOYSA-N 178.231 2.357 0 50 AEAA biogenic,in-vitro Oc1ccccc1OCC1CC1 34143567 YDZSEXUMNNEHKE-UHFFFAOYSA-N 164.204 2.181 0 50 AEAA C[C@H]1NCC[C@H]1c1ccccc1 51953889 JZLQMGWQLRCDIE-MWLCHTKSSA-N 161.248 2.152 0 50 AEAA in-vitro CCOC(=O)c1cc(C)cnc1Cl 67172935 OIYWVCXXWPZXRV-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA CC(=O)N1CCCCc2ccccc21 71774350 GAIRNNQNGAMPMW-UHFFFAOYSA-N 189.258 2.376 0 50 AEAA COc1ccc(C(=O)C2CC2)cc1 105160 YKZSVEVTRUSPOQ-UHFFFAOYSA-N 176.215 2.288 0 50 AEAA in-vitro Oc1cc(O)c(Cl)cc1Cl 388201 GRLQBYQELUWBIO-UHFFFAOYSA-N 179.002 2.405 0 50 AEAA Cc1ccc(F)c(F)c1F 389614 LRQPEHJWTXCLQY-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA in-vitro O=C(O)c1cc2ccc(F)cc2[nH]1 2386976 LRTIKMXIKAOCDM-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro O=C(c1ccccn1)c1cccs1 2392767 PQJVASLIHPOECX-UHFFFAOYSA-N 189.239 2.374 0 50 AEAA in-vitro CCCCc1c(O)noc1C 2580709 KNFWICANIRTVAF-UHFFFAOYSA-N 155.197 2.031 0 50 AEAA Cc1cc(C)c2cc(C(=O)O)[nH]c2c1 2582696 HRHYVQGVACIBPS-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro CC(C)(C)OC(=O)Nc1ccncc1 12478475 DRZYCRFOGWMEES-UHFFFAOYSA-N 194.234 2.429 0 50 AEAA CC(F)(F)c1ccccn1 32299476 LYZJZWBCDGOYQP-UHFFFAOYSA-N 143.136 2.193 0 50 AEAA CC(C)(C)[C@@H]1CCCNCC1 35359196 LAHPNGGYIWAYMX-SECBINFHSA-N 155.285 2.422 0 50 AEAA in-vitro Cc1nc2c(F)cc(F)cc2[nH]1 62152739 ABQYTBKFUCHTOG-UHFFFAOYSA-N 168.146 2.150 0 50 AEAA in-vitro CNC(=O)c1ccc(C(C)(C)C)cc1 30109 OECILUPKKJOWJE-UHFFFAOYSA-N 191.274 2.344 0 50 AEAA C[C@@H]1CCCC[C@@H]1CC(=O)O 392269 XZOWBIJUQVPEKP-HTQZYQBOSA-N 156.225 2.287 0 50 AEAA C[C@H](O)c1cccc(Cl)c1 394609 QYUQVBHGBPRDKN-LURJTMIESA-N 156.612 2.393 0 50 AEAA in-vitro COC(=O)Nc1cc(C)ccc1OC 396361 UWJYJIINQUGOPP-UHFFFAOYSA-N 195.218 2.182 0 50 AEAA CCNC(=O)Oc1ccc(C)cc1 397704 QITHMWRZZVHKPY-UHFFFAOYSA-N 179.219 2.103 0 50 AEAA CC(=O)c1ccc(C(C)=O)cc1 2026195 SKBBQSLSGRSQAJ-UHFFFAOYSA-N 162.188 2.092 0 50 AEAA in-vitro Clc1ccnc2[nH]ccc12 8699969 HNTZVGMWXCFCTA-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro FC(F)(F)C(F)(F)F 43356565 WMIYKQLTONQJES-UHFFFAOYSA-N 138.010 2.111 0 50 AEAA in-vitro C[C@H]1C(=O)CCC(C)(C)[C@H]1CC(=O)O 43762688 SEAXVGYHQWALSQ-SFYZADRCSA-N 198.262 2.103 0 50 AEAA Brc1ccc2c(c1)COC2 62334020 NZZWXNMQOCNDKD-UHFFFAOYSA-N 199.047 2.479 0 50 AEAA in-vitro Cc1ccc2c(c1)C[C@](C)(CO)C2 113380429 UWSPWQQZFOSTHS-GFCCVEGCSA-N 176.259 2.092 0 50 AEAA c1cncc(-c2cc(C3CC3)ncn2)c1 426395175 MTQAWBZTSODOGW-UHFFFAOYSA-N 197.241 2.416 0 50 AEAA Cc1cc(Cl)nnc1Cl 161453 ROYHWGZNGMXQEU-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro O=C(O)C[C@H]1CCc2ccccc21 1708010 RJVZEPWRJJBXLH-SECBINFHSA-N 176.215 2.191 0 50 AEAA in-vitro O=Cc1cc(Cl)ncc1Cl 8698172 UIPSRNHDSBVXHY-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro c1ccc2[nH]c(N3CCCC3)nc2c1 11535631 RXWCRIKVVODMRG-UHFFFAOYSA-N 187.246 2.163 0 50 AEAA in-vitro CC[n+]1ccc(C)c2ccccc21 12407760 LCNWZISUNVZUOV-UHFFFAOYSA-N 172.251 2.456 0 50 AEAA Sc1ccc2c(c1)OCCCO2 20268013 XBLKRYDMZYKNFI-UHFFFAOYSA-N 182.244 2.137 0 50 AEAA Nc1cc(C(F)(F)F)ccc1C=O 34175804 YAQRBHUDQORYIN-UHFFFAOYSA-N 189.136 2.100 0 50 AEAA Cc1cc(F)cc(Cl)c1N 67794461 PLTNCEGFKZZXEI-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA in-vitro CC(C)(C)OC(=O)Nc1ccc[nH]1 116538934 FMZRREGKVGYJDA-UHFFFAOYSA-N 182.223 2.362 0 50 AEAA C[C@@H]1Oc2ccc(C(=O)O)cc2[C@H]1C 950756026 BXPPKRXIAURYRK-BQBZGAKWSA-N 192.214 2.269 0 50 AEAA CCc1nc(C)cs1 396075 VGRVKVGGUPOCMT-UHFFFAOYSA-N 127.212 2.014 0 50 AEAA endogenous,in-man COc1ccc(CCC(C)=O)cc1 1235108 PCBSXBYCASFXTM-UHFFFAOYSA-N 178.231 2.217 0 50 AEAA endogenous,in-man CC(=O)c1ccc(C)cc1F 2243234 IBABHBXTLZNGAV-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro CNCC12CC3CC(CC(C3)C1)C2 4218881 DQSIEXZABIATEF-UHFFFAOYSA-N 179.307 2.422 0 50 AEAA in-vitro CC1(c2ccncc2)CCOCC1 8701070 OFSMTNYFYSPXMY-UHFFFAOYSA-N 177.247 2.150 0 50 AEAA NCc1ccc(-c2ccccc2)nc1 12370167 YXWLMYSYKQXBQE-UHFFFAOYSA-N 184.242 2.207 0 50 AEAA in-vitro COc1ccc(-c2ccon2)cc1 15442914 CWVBMOWWQXBIBL-UHFFFAOYSA-N 175.187 2.350 0 50 AEAA in-vitro O=Cc1ccc2c(F)cc(F)cc2n1 231411695 PRRIBNOYQPAWLA-UHFFFAOYSA-N 193.152 2.326 0 50 AEAA CC1(c2ccccc2)CC(C(=O)O)C1 1857778317 YCIXUNUPHQGNML-UHFFFAOYSA-N 190.242 2.439 0 50 AEAA CC(C)=C[C@H]1[C@@H](CN)C1(C)C 1513395 OTWNOSIGSIPAHN-DTWKUNHWSA-N 153.269 2.184 0 50 AEAA biogenic CCNc1ccc(C)cc1 1648310 AASABFUMCBTXRL-UHFFFAOYSA-N 135.210 2.427 0 50 AEAA C[C@@H](c1cccc(O)c1)N(C)C 3591018 GQZXRLWUYONVCP-QMMMGPOBSA-N 165.236 2.015 0 50 AEAA in-vivo Fc1ccc(C[C@H]2CCCN2)cc1 3732303 VVKUNLLPKQCGHF-LLVKDONJSA-N 179.238 2.120 0 50 AEAA in-vitro Nc1cccc2cccc(C(=O)O)c12 4976046 OXTCGCGDPOLJDV-UHFFFAOYSA-N 187.198 2.120 0 50 AEAA CCCC(=O)Nc1ccc(C)c(N)c1 8703516 AKSKCPZUDHYRBF-UHFFFAOYSA-N 192.262 2.316 0 50 AEAA in-vitro COc1ccc(-c2cc[nH]n2)cc1F 9238258 ADNIOGXUTOPEOW-UHFFFAOYSA-N 192.193 2.224 0 50 AEAA NCCCCCC(F)(F)F 15442292 GXTJUBNUNCEDMG-UHFFFAOYSA-N 155.163 2.068 0 50 AEAA Fc1cnc(Cl)c2[nH]ccc12 40450070 LCTSNWJDFWULAX-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro Cn1nccc1-c1ccsc1 72190477 XRWDQVRBGPLPSQ-UHFFFAOYSA-N 164.233 2.149 0 50 AEAA Nc1cc(F)c(F)c2cccnc12 205634749 GZAZWWUSIDUIJV-UHFFFAOYSA-N 180.157 2.095 0 50 AEAA N[C@@H]1CCCCCCC1(F)F 238566260 UUVLBYYRXIZRSX-SSDOTTSWSA-N 163.211 2.303 0 50 AEAA CC(F)(F)[C@H](CN)c1ccccc1 257832368 KAUQRHNVCSCHIB-SECBINFHSA-N 185.217 2.384 0 50 AEAA CC(C)C1=C2CCCC[C@H]2NC(=O)N1 121077 KOLDAQYFFQGZJS-SECBINFHSA-N 194.278 2.152 0 50 AEAA CC(C)(C)C(=O)Nc1ccncc1 161808 JCMMVFHXRDNILC-UHFFFAOYSA-N 178.235 2.066 0 50 AEAA in-vitro CC1CCC(N2CCC[C@H]2CO)CC1 217504 XFLXUPIJACULKK-MCIGGMRASA-N 197.322 2.022 0 50 AEAA O=C(Nc1ccccc1)C1CCC1 362640 HVTYCAHOTNCMHD-UHFFFAOYSA-N 175.231 2.425 0 50 AEAA in-vitro COc1cc(C)cc(OC)c1OC 391984 KCIZTNZGSBSSRM-UHFFFAOYSA-N 182.219 2.021 0 50 AEAA biogenic,in-vitro CC[C@@](C)(C(=O)O)c1ccccc1 409734 IDZLDUPVMGWZLD-LLVKDONJSA-N 178.231 2.439 0 50 AEAA in-vitro COC(=O)C1(C)CCCCC1 32162361 NKZISBBWNQEPAH-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA Cc1ccc2c(c1)C1(CC1)CN2 82850130 ZDMUVJHHXFHLJV-UHFFFAOYSA-N 159.232 2.452 0 50 AEAA in-vitro CC[C@H](NC)C(=O)c1cccc(C)c1 95705057 XTCTXCSGKAZSKT-NSHDSACASA-N 191.274 2.176 0 50 AEAA in-vitro CC(C)=CN1CCCCC1 100940670 ZQZUJFQBFGFJMM-UHFFFAOYSA-N 139.242 2.396 0 50 AEAA CC(=O)c1cccc(-c2ccn[nH]2)c1 202888067 GNWZFFCNFNLOGV-UHFFFAOYSA-N 186.214 2.279 0 50 AEAA C/C=C(\NC(C)=O)c1ccc(C)cc1 210633460 BGHMUNSNTCANOX-QCDXTXTGSA-N 189.258 2.492 0 50 AEAA C=Cc1ccc(OC)cc1 1675020 UAJRSHJHFRVGMG-UHFFFAOYSA-N 134.178 2.338 0 50 AEAA biogenic,in-vitro CCC(=O)c1ccccc1 1747833 KRIOVPPHQSLHCZ-UHFFFAOYSA-N 134.178 2.279 0 50 AEAA endogenous,in-man O[C@@H]1CCc2[nH]c3ccccc3c2C1 6995808 COPGJLUCUMWXTH-MRVPVSSYSA-N 187.242 2.018 0 50 AEAA S=c1[nH]cccc1Cl 9256681 YZJSKNMPZQWOMW-UHFFFAOYSA-N 145.614 2.398 0 50 AEAA in-vitro CC(C)Oc1cccc(CCCN)c1 20216378 XWZGSBPBALQENT-UHFFFAOYSA-N 193.290 2.365 0 50 AEAA Clc1ccc2c(n1)CCC2 26507348 PBMLTRUXYZHCFT-UHFFFAOYSA-N 153.612 2.224 0 50 AEAA in-vitro Cc1cc(N)cc(C)c1F 38529592 IGNFILTZSIUWBS-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA in-vitro Cc1cc2cccnc2cc1N 39119792 WQTUGIWAYGTPCB-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA CC(=O)N[C@@]12C=C[C@@H](C1)c1ccccc12 44143783 MQSCPLCNTLXPQW-GWCFXTLKSA-N 199.253 2.075 0 50 AEAA CN(C)Cc1c[nH]c2ccc(F)cc12 1569425 QNCNSISRJMCGPK-UHFFFAOYSA-N 192.237 2.369 0 50 AEAA in-vitro Cc1cccc2c1CCCN2 8699727 YQQLVNSNKMHJCI-UHFFFAOYSA-N 147.221 2.353 0 50 AEAA in-vitro C[C@H]1[C@H](O)C[C@@H]2C[C@H]1C2(C)C 14807552 REPVLJRCJUVQFA-BZNPZCIMSA-N 154.253 2.049 0 50 AEAA in-vitro N=C(N)CCc1ccccc1Cl 14808266 YDHCDDLSQBSZGS-UHFFFAOYSA-N 182.654 2.209 0 50 AEAA Cc1ccc(-c2cnoc2N)cc1 15442709 VVXTYUWRZARLPH-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro CCOc1ccc(Cl)c(N)c1 32006644 YZYMNWUQZYHGJK-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro O=C1Nc2ccccc2C=C[C@@H]2C[C@H]12 45028013 OUVCMCCEHVYDSF-ZJUUUORDSA-N 185.226 2.288 0 50 AEAA CCOc1ccc(O)c(C)c1 71453385 OQXIJGPDWSLQPF-UHFFFAOYSA-N 152.193 2.099 0 50 AEAA CO[C@@H]1CCC[C@@H]2[C@@H](C)[C@@]12C 101137947 OFORFRANHRGUFV-ZYUZMQFOSA-N 154.253 2.458 0 50 AEAA Nc1ncc2c(F)cc(Cl)cc2n1 224389458 XFJVPTQQNRLFMW-UHFFFAOYSA-N 197.600 2.005 0 50 AEAA CCCCc1ccc(N)c(C)n1 233022132 JVGSWZVOHXHTOV-UHFFFAOYSA-N 164.252 2.315 0 50 AEAA CCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 251231354 QEONNNHTLGHNNF-IVZWLZJFSA-N 183.295 2.337 0 50 AEAA c1nn[nH]c1SC1CCCCC1 306218821 SCHGSRRKYQTHOH-UHFFFAOYSA-N 183.280 2.230 0 50 AEAA CCCCC[C@@H](O)CCCC(=O)O 2034326 LMHJFKYQYDSOQO-SECBINFHSA-N 188.267 2.183 0 50 AEAA endogenous,in-man CC(C)(C)c1ccc(OCCN)cc1 3440692 PMADTOCMHRNTRG-UHFFFAOYSA-N 193.290 2.322 0 50 AEAA in-vitro CC1=C(c2ccccc2)[C@@H]1C(=O)O 5172661 UDSNAKLSPHPDSX-SNVBAGLBSA-N 174.199 2.175 0 50 AEAA in-vitro CCOc1ccc(N)cc1Cl 8730318 KJTDPHIGJZLWSH-UHFFFAOYSA-N 171.627 2.321 0 50 AEAA in-vitro O=C1CCOc2ccc(Cl)cc21 11525743 LLTDYHFVIVSQPJ-UHFFFAOYSA-N 182.606 2.305 0 50 AEAA in-vitro COc1c(C)cc(N)c(C)c1C 34348493 GQHIURVYQWJLSL-UHFFFAOYSA-N 165.236 2.203 0 50 AEAA O=C(O)[C@@H]1C[C@H]1Sc1ccccc1 213849960 CCYWYCFSZCKDIN-RKDXNWHRSA-N 194.255 2.252 0 50 AEAA CCOC(=O)c1[nH]c(C)c(CC)c1C 132466 GIGBRYTXWUHNAZ-UHFFFAOYSA-N 195.262 2.371 0 50 AEAA O=C1CC[C@@H](c2ccccc2)O1 388447 AEUULUMEYIPECD-VIFPVBQESA-N 162.188 2.065 0 50 AEAA in-vitro CC(=O)OC/C=C/c1ccccc1 1677782 WJSDHUCWMSHDCR-VMPITWQZSA-N 176.215 2.263 0 50 AEAA biogenic,in-vitro CC(C)OCCCNCc1ccco1 2522995 YRXHRCBJTHWIGL-UHFFFAOYSA-N 197.278 2.184 0 50 AEAA CCCCC[C@@H]1CC=CC(=O)O1 4521350 NEDIAPMWNCQWNW-SECBINFHSA-N 168.236 2.438 0 50 AEAA endogenous,in-man CCCC[C@H](N)c1ccncc1 15781567 SZGIRYDKZFHNIV-JTQLQIEISA-N 164.252 2.272 0 50 AEAA O=Cc1c(Cl)ccc(F)c1F 21985450 YVKZXQCYLHFHIR-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro c1cc2ccc(CNC3CC3)cc2[nH]1 26481257 JSZLENRSYZZTSC-UHFFFAOYSA-N 186.258 2.420 0 50 AEAA Cc1ccn(CCc2ccccc2)n1 34538934 QGPYNAGMLOWLQT-UHFFFAOYSA-N 186.258 2.434 0 50 AEAA COC(OC)c1ccc(F)cc1 35904584 SOZXXYJDCMNWCS-UHFFFAOYSA-N 170.183 2.117 0 50 AEAA Cc1ccc2c(c1)SCC(=O)N2 58275 ODJQMWDFNLNCTM-UHFFFAOYSA-N 179.244 2.039 0 50 AEAA in-vitro c1cc(CCc2ccncc2)ccn1 119918 DQRKTVIJNCVZAX-UHFFFAOYSA-N 184.242 2.262 0 50 AEAA in-vitro CC(C)COC(=O)c1ccc(O)cc1 225900 XPJVKCRENWUEJH-UHFFFAOYSA-N 194.230 2.205 0 50 AEAA biogenic,in-vitro Cc1ccc([C@H]2OCCN[C@@H]2C)cc1 36965093 NWNCIXFIIDVRKE-PWSUYJOCSA-N 191.274 2.044 0 50 AEAA O=Cc1csc(Cl)c1 39201272 BGOGYRKWKJGOHZ-UHFFFAOYSA-N 146.598 2.214 0 50 AEAA in-vitro CC(C)Cc1nnc(Cl)s1 82433770 VJNXAXNLIREEKQ-UHFFFAOYSA-N 176.672 2.390 0 50 AEAA Cc1c(N)cc(Cl)c(Cl)c1N 95494810 VNFAVTDAYQEKSO-UHFFFAOYSA-N 191.061 2.466 0 50 AEAA O=C1CC(=O)CC2(CCCCC2)C1 100172087 LKFBIHAJCFDIIN-UHFFFAOYSA-N 180.247 2.259 0 50 AEAA Nc1ccc([C@H](F)C(F)(F)F)cn1 1775956194 ANJAYKUWORGUMQ-LURJTMIESA-N 194.131 2.237 0 50 AEAA CCc1sc2ccccc2[n+]1C 392749 TZTOZZCMUZYTBE-UHFFFAOYSA-N 178.280 2.288 0 50 AEAA CCC[C@@H](O)C1CCCC1 2507837 YLJQCCZTGUMNPW-SECBINFHSA-N 142.242 2.338 0 50 AEAA CC[C@@H](Cc1cccc(O)c1)C(=O)O 2871097 APDIHWXZDGCAGL-VIFPVBQESA-N 194.230 2.046 0 50 AEAA in-vitro CC(C)C[C@H](O)C(C)(C)C 3070121 UCLXUUYVWJKXIK-QMMMGPOBSA-N 144.258 2.440 0 50 AEAA Cc1cc(OC[C@@H]2CO2)ccc1Cl 5540544 KOAULXNFXYTHCI-SECBINFHSA-N 198.649 2.426 0 50 AEAA O=C1CCc2cccc(Cl)c21 12649382 YNFZQNGHYQYLCF-UHFFFAOYSA-N 166.607 2.469 0 50 AEAA in-vitro CNCc1[nH]c2ccccc2c1C 15635499 LLEMUFNSHIFWGM-UHFFFAOYSA-N 174.247 2.196 0 50 AEAA Fc1ccc(C2CC2)cn1 18855088 HDIKFKIIABQSPW-UHFFFAOYSA-N 137.157 2.098 0 50 AEAA in-vitro Brc1cccc2c1NCC2 26894101 SCMZOGDYYXXXCP-UHFFFAOYSA-N 198.063 2.417 0 50 AEAA in-vitro O=[S@@](c1ccccc1)C(F)(F)F 33961675 WZAJOJWOOXXUCT-GFCCVEGCSA-N 194.177 2.314 0 50 AEAA in-vitro O=Cc1c(F)ccc2occc12 39136491 KVZVZQXBAPJNPX-UHFFFAOYSA-N 164.135 2.384 0 50 AEAA in-vitro CCc1cccc(C)c1C(=O)O 39320583 GGDNRIZDWFLMSI-UHFFFAOYSA-N 164.204 2.256 0 50 AEAA O=Cc1cc2c(O)cccc2s1 257843181 CLRDIASMKZHZLW-UHFFFAOYSA-N 178.212 2.419 0 50 AEAA NCC1CC[C@@H]2[C@@H](CC1)C2(F)F 1554693367 RMLCFGSFIVLWET-HTQZYQBOSA-N 175.222 2.017 0 50 AEAA CC(C)COc1cccc(C(=O)O)c1 372013 HNFBIJQQSNTRRR-UHFFFAOYSA-N 194.230 2.420 0 50 AEAA in-vitro Clc1cccs1 1648214 GSFNQBFZFXUTBN-UHFFFAOYSA-N 118.588 2.402 0 50 AEAA in-vitro C1CCN[C@@H](C2CCC2)CC1 3735117 ZNUXEIASMYYRQO-SNVBAGLBSA-N 153.269 2.319 0 50 AEAA in-vitro COc1cccc(C=O)c1Cl 4541877 XKLMLKSXPIITAL-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CNc1ccc(Cl)cc1C(=O)O 8731268 YZFWLQHILRFUTJ-UHFFFAOYSA-N 185.610 2.080 0 50 AEAA CN[C@@H](C)c1nc(C)sc1C 15635694 JXLFGBIQVANZGO-YFKPBYRVSA-N 170.281 2.040 0 50 AEAA in-vitro Nc1cc(C(F)(F)F)c(Cl)cn1 37594124 RVHOCQUEFYITIV-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro O=C1CCCc2ccccc2C1 39236361 VDQFEVQCXBWMII-UHFFFAOYSA-N 160.216 2.135 0 50 AEAA Oc1ccc2c(c1)[nH]c1ncccc12 116594926 CKPNYHOHCLLSAP-UHFFFAOYSA-N 184.198 2.422 0 50 AEAA Cc1cc(C(F)F)n2nc(C)cc2n1 223253766 WMBMRXORZVRTJT-UHFFFAOYSA-N 197.188 2.284 0 50 AEAA Cc1cc(O)ccc1Br 120494 GPOQODYGMUTOQL-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA O=C(O)c1cncc(-c2ccccc2)c1 159004 VKFXHYRIHRTEIV-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro FC(F)(F)c1ccncc1 166563 IIYVNMXPYWIJBL-UHFFFAOYSA-N 147.099 2.100 0 50 AEAA in-vitro CCC/C(=C/C(=O)O)CC 1640010 WRPMHFHMXOUTTI-VOTSOKGWSA-N 142.198 2.208 0 50 AEAA in-vitro Fc1cccnc1C(F)(F)F 15442281 OQNWCFXTGANWQI-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro Clc1cc2ccccc2nn1 38350321 REUOCJLVDZPJEK-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro OC1(c2cccc(F)c2Cl)CC1 162607947 XLBWICRTBAMSRA-UHFFFAOYSA-N 186.613 2.461 0 50 AEAA in-vitro NC12CCC(C(F)(F)F)(CC1)C2 1772716034 JNRWBJQAIZLHMZ-UHFFFAOYSA-N 179.185 2.210 0 50 AEAA CC(C)NC(=O)/C=C/c1ccccc1 1599109 AVAHCIRTDWIRQJ-CMDGGOBGSA-N 189.258 2.224 0 50 AEAA COc1ccc([N+]#N)cc1 4283620 NDBJTKNWAOXLHS-UHFFFAOYSA-N 135.146 2.180 0 50 AEAA Cc1ccccc1N1CCCC1=O 6071893 YZKUWLKFKUUHJP-UHFFFAOYSA-N 175.231 2.122 0 50 AEAA CC[C@H](N)c1ccc(OC)c(OC)c1 9245938 GOYNRRVQKKZYOW-VIFPVBQESA-N 195.262 2.114 0 50 AEAA CC[C@H](N)c1nc(C)c(C)s1 11631722 HOXJDEYOCZAXRB-ZETCQYMHSA-N 170.281 2.170 0 50 AEAA in-vitro CNCCc1cccc(Cl)c1 11755856 ZAIUACXHBBABJZ-UHFFFAOYSA-N 169.655 2.102 0 50 AEAA in-vitro N[C@@H]1CCOc2ccc(Cl)cc21 11849014 DLMNYSHJWHCTOD-MRVPVSSYSA-N 183.638 2.122 0 50 AEAA in-vitro CCC(CC)n1ncc(C)c1N 19091186 CZYXLVBBCIKKNB-UHFFFAOYSA-N 167.256 2.135 0 50 AEAA in-vitro CCCC[C@@H](CCC(C)=O)C(=O)O 37631662 GCSBEEPXHXHHEC-VIFPVBQESA-N 186.251 2.247 0 50 AEAA O=Cc1ccc(-c2cc[nH]n2)cc1F 404920486 HYTMTEZFTFMENP-UHFFFAOYSA-N 190.177 2.028 0 50 AEAA Clc1ccc(Br)cn1 404153 PEAOEIWYQVXZMB-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA Nc1cccc(CCc2ccncc2)c1 4342588 KFJRPNNTWKWJHB-UHFFFAOYSA-N 198.269 2.449 0 50 AEAA Cc1[nH]nc(C(F)(F)F)c1Cl 8996181 KNTOBPVSOYISFT-UHFFFAOYSA-N 184.548 2.390 0 50 AEAA in-vitro O=C(O)c1cc(Cl)c(F)cc1F 12956764 VXBQLSVFGIFOPQ-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro Cc1ccc(NC(=O)C2CCC2)nc1 16603088 RLEPIWCKPNXHRD-UHFFFAOYSA-N 190.246 2.129 0 50 AEAA Fc1ccc2scnc2c1 45238198 ANEKYSBZODRVRB-UHFFFAOYSA-N 153.181 2.435 0 50 AEAA in-vitro Cc1cc2c(F)ccnc2[nH]1 79033855 DEQGYQLHBIPTQB-UHFFFAOYSA-N 150.156 2.010 0 50 AEAA C1C[C@@H]2C3C4[C@H](CC[C@@H]42)[C@H]13 100991042 NUFMNRYWZHLLTD-XKTNFCBFSA-N 134.222 2.298 0 50 AEAA CNc1c(C)cccc1F 135093960 KKVMRYIOTDMMER-UHFFFAOYSA-N 139.173 2.176 0 50 AEAA O=C(O)c1ccc2c(c1)CCCCN2 213528533 TZGKFHVAOBIIFK-UHFFFAOYSA-N 191.230 2.133 0 50 AEAA COc1cc(Cl)cnc1C 238339497 KGUDEVLTHMPTBZ-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA CCC(O)(CC)[C@@H](N)c1ccsc1 958528895 YAEVROGVRDSSAN-VIFPVBQESA-N 199.319 2.299 0 50 AEAA Nc1cccc(-n2cccc2)c1 158964 PJGDCPOPSNUYHC-UHFFFAOYSA-N 158.204 2.060 0 50 AEAA in-vitro CC(C)Cc1cc(O)ccc1O 1654154 SVQYCWCFQLUSIL-UHFFFAOYSA-N 166.220 2.296 0 50 AEAA O=Cc1cccc(Br)c1 2504374 SUISZCALMBHJQX-UHFFFAOYSA-N 185.020 2.262 0 50 AEAA in-vitro Fc1cc(C(F)(F)F)cnc1F 2540285 XIFCGIKPAAZFFS-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA in-vitro CSc1ccc(C[C@@H](C)N)cc1 6036823 OLEWMKVPSUCNLG-MRVPVSSYSA-N 181.304 2.298 0 50 AEAA in-vivo Cc1cnc(Br)c(C)c1 38292894 JHGGKVFEGBEWQR-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@H]1CCCCN21 58438007 YNWGNIXGOYARFJ-SNVBAGLBSA-N 188.274 2.471 0 50 AEAA in-vitro CC[C@H]1CCCCN1C[C@H]1CCCN1 227648401 FCJGOADSNIRJKH-NEPJUHHUSA-N 196.338 2.003 0 50 AEAA COC(=O)c1cc2c([nH]1)CCCCC2 238387943 XGBQRFPIRYAMJD-UHFFFAOYSA-N 193.246 2.070 0 50 AEAA CN(C)Cc1c[nH]c2ccccc12 73686 OCDGBSUVYYVKQZ-UHFFFAOYSA-N 174.247 2.230 0 50 AEAA endogenous,in-man OCc1cc(Br)cs1 159064 PXZNJHHUYJRFPZ-UHFFFAOYSA-N 193.065 2.003 0 50 AEAA in-vitro CC(=O)Nc1ccc(C)cc1C 170685 PJEIIBXJUDOMAN-UHFFFAOYSA-N 163.220 2.262 0 50 AEAA in-vitro C[C@]12NCC[C@]1(C)c1ccccc1N2 270802 YRGOWDBYXNBWFD-VXGBXAGGSA-N 188.274 2.079 0 50 AEAA biogenic C1CCCCC1 1532203 XDTMQSROBMDMFD-UHFFFAOYSA-N 84.162 2.341 0 50 AEAA endogenous,in-man C[C@@H](N)c1nc2c(s1)CCCC2 3708715 XTHNIXNHWPALKL-ZCFIWIBFSA-N 182.292 2.042 0 50 AEAA in-vitro CC[C@@H](C)NC(=O)Cc1cccs1 5476266 FZLXJMVDIIFNBT-MRVPVSSYSA-N 197.303 2.205 0 50 AEAA N[C@H]1CCc2cc(Cl)ccc2C1 8699657 CJRJTCMSQLEPFQ-JTQLQIEISA-N 181.666 2.156 0 50 AEAA in-vitro CC[C@H](O)c1cc(F)cc(F)c1 15442967 MLPFKMZEVVEIPX-VIFPVBQESA-N 172.174 2.408 0 50 AEAA in-vitro O=C1CCCc2ccc(F)cc21 16083121 UCBYBFAJSWCTLG-UHFFFAOYSA-N 164.179 2.345 0 50 AEAA in-vitro COC(=O)Cc1ccc2occc2c1 91305439 NWJZDOMVKSLTSL-UHFFFAOYSA-N 190.198 2.148 0 50 AEAA in-vitro Oc1cc(F)c(F)cc1Cl 211671622 ZNQCRYUYKAQFJA-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA O=C1CCc2c1cc(F)c(F)c2F 238540068 JXTLSFSNTNJKDZ-UHFFFAOYSA-N 186.132 2.233 0 50 AEAA NCC1(Br)CCCCC1 253181699 GWRAJBJHFHBOKW-UHFFFAOYSA-N 192.100 2.043 0 50 AEAA C[C@@]12[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H]4[C@]51C)[C@H]32 253595363 CLCGEAPRYLDBFV-BCNOEACBSA-N 146.233 2.154 0 50 AEAA CCCOc1ncc(Cl)cc1O 261493610 FURIIYCOSGKSMN-UHFFFAOYSA-N 187.626 2.229 0 50 AEAA CCOc1ccc(/C=C/C(=O)O)cc1 87946 DZLOUWYGNATKKZ-VMPITWQZSA-N 192.214 2.183 0 50 AEAA biogenic,in-vitro NCc1ccc(F)cc1C(F)(F)F 157362 BLQGRYYLPWCHMA-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro CC(C)(C)Oc1ccc(Cl)nn1 169252 HKZAMDDJDQKSSI-UHFFFAOYSA-N 186.642 2.307 0 50 AEAA Cc1cc(Cl)ccc1NC=O 394983 JOGQXVYBVVOYGI-UHFFFAOYSA-N 169.611 2.217 0 50 AEAA Cc1ccc(-n2cccc2)cc1N 797149 NWWCJFJCEIFBAZ-UHFFFAOYSA-N 172.231 2.368 0 50 AEAA C[C@H](N)CC1CCCCC1 896984 GIXSTBOIKJPUKD-QMMMGPOBSA-N 141.258 2.304 0 50 AEAA in-vitro CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2 1087344 ROKSAUSPJGWCSM-UWVGGRQHSA-N 166.264 2.361 0 50 AEAA endogenous,in-man O=C(Nc1ccccc1F)C1CC1 4548458 VOLNTDCJGAATIE-UHFFFAOYSA-N 179.194 2.174 0 50 AEAA CCC[C@@H]1CCCCN1C 5521560 CUBHREGSQFAWDJ-SECBINFHSA-N 141.258 2.271 0 50 AEAA in-vitro CC[C@H]1NCCO[C@@H]1c1ccccc1 37405140 DOMAVIHZFHQQHF-VXGBXAGGSA-N 191.274 2.126 0 50 AEAA CCOCc1ccc(F)cc1 41393004 CHKACQRAHJPTQI-UHFFFAOYSA-N 154.184 2.362 0 50 AEAA CC[C@@H](C)C(C)(C)C(=O)O 71773244 JAUKQUVPYOBDNP-ZCFIWIBFSA-N 144.214 2.143 0 50 AEAA CC1(C)CCC2[C@@H]3C1[C@@H]23 101047497 VJYHYFYEGVQSQY-BWWPFHEWSA-N 122.211 2.298 0 50 AEAA OC[C@H]1CC[C@@H](C(F)(F)F)CC1 116390811 DYUAPKHFRXRMTL-LJGSYFOKSA-N 182.185 2.347 0 50 AEAA in-vitro CCCCc1ccc(C(=O)O)cc1N 137719170 IDKHBABPVAPPMX-UHFFFAOYSA-N 193.246 2.310 0 50 AEAA COc1cccc2cc[nH]c12 153788 FSOPPXYMWZOKRM-UHFFFAOYSA-N 147.177 2.177 0 50 AEAA in-vitro CCCc1ccc(C(=O)O)cc1 157748 ATZHGRNFEFVDDJ-UHFFFAOYSA-N 164.204 2.337 0 50 AEAA in-vitro COc1ccc(Cl)cc1F 403103 QIUCVZDNIUACJN-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro Cc1nc(C)c(C)s1 407028 BAMPVSWRQZNDQC-UHFFFAOYSA-N 127.212 2.068 0 50 AEAA endogenous,in-man O=C(O)/C=C/c1ccc2c(c1)CCC2 1712106 ZWQQSSDIRQRRNW-FNORWQNLSA-N 188.226 2.273 0 50 AEAA in-vitro CC(C)(C)OC(=O)N1C=CCC1 2513009 DCVICHWBECIALB-UHFFFAOYSA-N 169.224 2.141 0 50 AEAA in-vitro Cc1cccc([C@@H]2CCCN2)c1 2582586 UUTBSNFHBOVJLI-NSHDSACASA-N 161.248 2.420 0 50 AEAA in-vitro c1csc(-c2cnccn2)c1 12357055 BNDYLIJOOZNIHE-UHFFFAOYSA-N 162.217 2.205 0 50 AEAA C[C@@H](c1ccc(C=O)cc1)N(C)C 19090337 FFQIQLFXHDPNON-VIFPVBQESA-N 177.247 2.122 0 50 AEAA in-vitro CC(=O)[C@]1(C)C=CCCC1 33822502 ZBPMOIMZRMEYAQ-SECBINFHSA-N 138.210 2.322 0 50 AEAA ClC1(Cl)[C@H]2CCCCO[C@@H]21 43214653 QTLJITRFMRCOFC-WDSKDSINSA-N 181.062 2.359 0 50 AEAA C1=C[C@@H]2C=C[C@@H]3CC=C1[C@@H]23 71785627 RZYBQZRCZADBQO-SZEHBUNVSA-N 130.190 2.305 0 50 AEAA Fc1cc(Cl)c2[nH]ncc2c1 89197162 YNXAOQWUATYAAD-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro CC(C)(C)c1cc(N)ns1 95707875 WWZIRENXMOAEIP-UHFFFAOYSA-N 156.254 2.023 0 50 AEAA in-vitro CC(C)(C)C(=O)CC(=O)C(F)(F)F 100016224 BVPKYBMUQDZTJH-UHFFFAOYSA-N 196.168 2.123 0 50 AEAA O=C1CCC2(CC1)CCC(O)CC2 137742101 ZZDXSKAJGIHTQN-UHFFFAOYSA-N 182.263 2.051 0 50 AEAA C[C@]1(C(=O)O)[C@H]2Cc3ccccc3[C@@H]21 225507742 GLJUOVMZDLCEIZ-NHCYSSNCSA-N 188.226 2.047 0 50 AEAA in-vitro Cc1ccc(Cl)c(F)n1 238480529 JRJAFDDPOQNOOV-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA CO[C@@H]1CC(=O)CC[C@@H]1C(C)(C)C 725362455 SGQKUSHZZRQBDI-VHSXEESVSA-N 184.279 2.417 0 50 AEAA O=Cc1ccn(C2CCC2)c1 1875389787 FJVRNXFGZDVIBO-UHFFFAOYSA-N 149.193 2.026 0 50 AEAA CC(=O)Cc1ccc(Cl)cc1 159558 WEJRYKSUUFKMBC-UHFFFAOYSA-N 168.623 2.472 0 50 AEAA in-vitro CC(=O)SC(C)(C)C 391958 PJFHXBBYLAVSLJ-UHFFFAOYSA-N 132.228 2.065 0 50 AEAA O=c1ccc2ccccc2cc1 1657319 VJPAMLCBTIWAHI-UHFFFAOYSA-N 156.184 2.200 0 50 AEAA O=Cc1ccc(Cl)cc1F 2512513 UVGYSEIWAOOIJR-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro NCCc1cccc(Cl)c1Cl 2526834 WWRLSNWKOZHYIY-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro Cc1ccccc1[C@H](C)N 3411324 ZCDYTNZJBGSKFI-QMMMGPOBSA-N 135.210 2.015 0 50 AEAA in-vitro Cc1ccc2cc(CO)ccc2n1 4271734 HLFYJILNIBADGG-UHFFFAOYSA-N 173.215 2.036 0 50 AEAA in-vitro COC(=O)c1cc2ccsc2[nH]1 4277371 YBIAQTPXONLBJG-UHFFFAOYSA-N 181.216 2.016 0 50 AEAA in-vitro Cc1cnc(NC(=O)CC(C)C)s1 13330245 FVQZURUNYUZKFO-UHFFFAOYSA-N 198.291 2.436 0 50 AEAA CC1=NN[C@H](c2ccccc2)C1 34278595 UFDIVAFBBHFBLU-JTQLQIEISA-N 160.220 2.097 0 50 AEAA Cc1noc(-c2cccc(F)c2)n1 39259552 LXBQVGOCMHOZCF-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA CN1[C@@H](C(C)(C)C)OCC1(C)C 71773336 SQHFTLCBKHQWQE-MRVPVSSYSA-N 171.284 2.099 0 50 AEAA OC1(C[C@H]2CCCCN2)CCCCC1 143949022 QSFIQNPIALHAAI-LLVKDONJSA-N 197.322 2.214 0 50 AEAA Cc1ccc2cccnc2c1C=O 238529660 FXFDDXVKXULHFY-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA O[C@H]1CCCC=CCCC=CC[C@H]1O 308277340 JLFYUWDLQLQRLO-NWDGAFQWSA-N 196.290 2.175 0 50 AEAA Nc1ccc2ccccc2c1N 1691306 NTNWKDHZTDQSST-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA in-vitro CCCC(C)(O)CCC 1696951 IQXKGRKRIRMQCQ-UHFFFAOYSA-N 130.231 2.338 0 50 AEAA in-vitro Cc1cccc(C2CCNCC2)c1 2577355 JSJOAQXQUOPHDJ-UHFFFAOYSA-N 175.275 2.462 0 50 AEAA in-vitro CC1=C(c2ccccc2)[C@H]1C(=O)O 5172663 UDSNAKLSPHPDSX-JTQLQIEISA-N 174.199 2.175 0 50 AEAA in-vitro CCCCOCC[C@@H]1CCCCN1 15442126 LJVABYDBMYMAOQ-NSHDSACASA-N 185.311 2.335 0 50 AEAA in-vitro Cc1c(F)cccc1S 36533037 SWXOGIWNHWXDBS-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA CC1(C)C[C@@H](O)[C@H]2C[C@H]1C2(C)C 104310345 NAPJKRFCVPSZKH-IWSPIJDZSA-N 168.280 2.440 0 50 AEAA CN(C)c1cc2ccccc2[nH]1 147107794 YFKNCTBAPAZLON-UHFFFAOYSA-N 160.220 2.234 0 50 AEAA C[C@@H]1OC[C@@H]2Cc3ccccc3[C@H]2O1 263589386 JENHLSGTOXISDS-QRTLGDNMSA-N 190.242 2.293 0 50 AEAA O=Cc1ccc(N2CCCCC2)cc1 323219 ILJVPSVCFVQUAD-UHFFFAOYSA-N 189.258 2.489 0 50 AEAA in-vitro COC(=O)c1c(C)cc(C)cc1C 391262 PXLABDTXHJPRRH-UHFFFAOYSA-N 178.231 2.398 0 50 AEAA in-vitro CC(C)COc1ccc(O)cc1 1609199 USCXXKRPGNJTMM-UHFFFAOYSA-N 166.220 2.427 0 50 AEAA in-vitro C[C@H](N)c1cccc(Cl)c1 3389513 DQEYVZASLGNODG-LURJTMIESA-N 155.628 2.360 0 50 AEAA in-vitro Nc1cccc(Br)c1 3861310 DHYHYLGCQVVLOQ-UHFFFAOYSA-N 172.025 2.031 0 50 AEAA in-vitro Cc1ccc([C@@H]2OCCN[C@H]2C)cc1 36965092 NWNCIXFIIDVRKE-CMPLNLGQSA-N 191.274 2.044 0 50 AEAA O=NN1C[C@@]23CCC=C[C@@]2(CCC3)C1 43214777 MTVBCVNJBJKAHK-MNOVXSKESA-N 192.262 2.490 0 50 AEAA Cc1cccc(S)c1F 95918016 JYLRYILCOCLXOU-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA in-vitro Nc1cc(C(F)F)ccc1F 139880023 HBLBZRFEMBNPGK-UHFFFAOYSA-N 161.126 2.346 0 50 AEAA CSc1ccc(O)c2c1C(=O)CC2 142577410 RCJMVUBBHXPFGK-UHFFFAOYSA-N 194.255 2.243 0 50 AEAA CCS[C@H]1CC(=O)CC[C@H]1C 725359321 CVTVSCIBNQWNKM-APPZFPTMSA-N 172.293 2.497 0 50 AEAA Cc1cc(Cl)cc(C=O)c1O 152727 NSKZAOKQZDLHGO-UHFFFAOYSA-N 170.595 2.167 0 50 AEAA in-vitro Clc1ccc([C@@H]2COCCN2)cc1 2513106 NGXIQCGISJJWHS-JTQLQIEISA-N 197.665 2.001 0 50 AEAA in-vitro CC(C)=C[C@@H]1[C@@H](CN)C1(C)C 4645055 OTWNOSIGSIPAHN-RKDXNWHRSA-N 153.269 2.184 0 50 AEAA O=C1CCC2(CCCCC2)O1 4728674 QYNYVJFXPJUEMW-UHFFFAOYSA-N 154.209 2.026 0 50 AEAA COC(=O)c1c(F)cccc1Cl 6179742 CGOPETUZNLPTSU-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro CCc1ccc(C(=O)OC)s1 44199533 XBHFFZLMQIVPDP-UHFFFAOYSA-N 170.233 2.097 0 50 AEAA Cc1c(F)ccc(C(=O)O)c1Cl 72284166 DBMUFFHLBXKTDM-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro COc1cc(C(C)C)ccn1 113080737 WFZCSVQVJUMZBG-UHFFFAOYSA-N 151.209 2.214 0 50 AEAA C[C@@H]1CC[C@@H](C(=O)O)C[C@H]1C 144601324 HQZRFFDOIJVEFB-BWZBUEFSSA-N 156.225 2.143 0 50 AEAA in-vitro COC(=O)c1sc(N)cc1C(C)C 261185977 HPSSHKMHDQMJSP-UHFFFAOYSA-N 199.275 2.240 0 50 AEAA NCc1cc(F)cc(C2CC2)c1 1875290006 GCQGRQZUTXHSJE-UHFFFAOYSA-N 165.211 2.162 0 50 AEAA C=CC(=O)N[C@H]1CCC2(CCCC2)C1 1875368075 OKFAIUVVWPFWPM-JTQLQIEISA-N 193.290 2.402 0 50 AEAA CC(=O)Oc1c(C)cccc1C 392621 UDDBRJGGGUMTQZ-UHFFFAOYSA-N 164.204 2.229 0 50 AEAA COc1cccc(OC)c1C 404372 FPEUDBGJAVKAEE-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA in-vitro CNC[C@@H](C)c1ccccc1 1481897 AUFSOOYCQYDGES-SECBINFHSA-N 149.237 2.010 0 50 AEAA in-man Cc1ccc2nc(C=O)ccc2c1 1526652 DAPDFTQLJHLWBI-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA in-vitro CCC(CC)[C@@H](O)CC 2164120 BOJLCKCCKQMGKD-QMMMGPOBSA-N 130.231 2.194 0 50 AEAA in-vitro C/C(=C/c1ccc(C)cc1)C(=O)O 4532365 OPOOYZXNEUXLBZ-CLFYSBASSA-N 176.215 2.483 0 50 AEAA C[C@@H]1[C@@H](C(=O)O)C[C@H]2C[C@@H]1C2(C)C 6031798 YCJJWXPLEWSYFQ-XGEHTFHBSA-N 182.263 2.389 0 50 AEAA O=C(Nc1cccnc1Cl)C1CC1 6220391 IJFLBOULCFYVKB-UHFFFAOYSA-N 196.637 2.084 0 50 AEAA in-vitro C[C@@H]1C[C@H]1c1ccncc1 8701089 PNZKSTJEQXQXGJ-VXNVDRBHSA-N 133.194 2.205 0 50 AEAA O=c1ccc2cc(Cl)ccc2[nH]1 12959363 OJEBWFGRUPIVSD-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro CC(C)C[C@@H](N)c1cccnc1 19091667 NQRGXEXMDFMIRL-SNVBAGLBSA-N 164.252 2.128 0 50 AEAA in-vitro Cc1ccc([C@H]2CSCCN2)cc1 19772780 NEXJMYXPPQMZCK-LLVKDONJSA-N 193.315 2.373 0 50 AEAA in-vitro O=C1CCOc2c(Cl)cccc21 34195851 VWENHHJICDZGQB-UHFFFAOYSA-N 182.606 2.305 0 50 AEAA in-vitro Cc1cc(C)c2oc(N)nc2c1 52066081 QOTCULOVLLBLDH-UHFFFAOYSA-N 162.192 2.027 0 50 AEAA in-vitro CC(C)(C)[C@@H](N)c1ccncc1 52231884 SMLWNQXWIRGFQW-VIFPVBQESA-N 164.252 2.128 0 50 AEAA CCOCc1cnc(Cl)s1 66322954 JGEREWXSIKBLFO-UHFFFAOYSA-N 177.656 2.333 0 50 AEAA C1=C[C@@H]2C[C@H]1[C@@H]1C=C[C@H]2C1 71785906 BTABMLNUVPIXEM-FIRGSJFUSA-N 132.206 2.385 0 50 AEAA Cc1ccnc(C(C)C)c1N 232746054 VXPOAPWLMVAUCK-UHFFFAOYSA-N 150.225 2.096 0 50 AEAA in-vitro Cc1ccc(CCC(=O)O)cc1 135745 LDYGRLNSOKABMM-UHFFFAOYSA-N 164.204 2.012 0 50 AEAA in-vivo NCc1cc(Cl)ccc1Cl 167027 AKGJLIXNRPNPCH-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA in-vitro CSc1ccc(NC(C)=O)cc1 394186 IYTZTJQAOQJQGD-UHFFFAOYSA-N 181.260 2.367 0 50 AEAA C1=Cc2ccccc2C1 1699888 YBYIRNPNPLQARY-UHFFFAOYSA-N 116.163 2.256 0 50 AEAA in-vitro CC(=O)Cc1ccccc1C 2558123 WRLPDLDAOMBERO-UHFFFAOYSA-N 148.205 2.127 0 50 AEAA in-vitro CC/C=C\CC/C=C/CO 12405129 AMXYRHBJZOVHOL-ODYTWBPASA-N 140.226 2.281 0 50 AEAA in-vitro CCn1nc(C)c(CNC(C)C)c1C 19089134 GXNCLALLNYAZSB-UHFFFAOYSA-N 195.310 2.018 0 50 AEAA in-vitro CCCNC(CC)CC 19091341 QLEKHMZVJVKWQZ-UHFFFAOYSA-N 129.247 2.175 0 50 AEAA Nc1ncc(-c2ccc(Cl)cc2)[nH]1 19091526 YAMJPTFYDZETMP-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA CCn1c([C@@H](C)N)nc2ccccc21 19734270 SDFPVEUOZARWAI-MRVPVSSYSA-N 189.262 2.076 0 50 AEAA in-vitro CCn1nc(C(F)(F)F)cc1C 34362460 GAPUAVPXVZVBIP-UHFFFAOYSA-N 178.157 2.230 0 50 AEAA in-vitro O[C@H]1CCc2cc(Cl)ccc21 39947728 WDXUNFVYUDYDQA-VIFPVBQESA-N 168.623 2.320 0 50 AEAA in-vitro CC1(C)C=CC[C@H]2C[C@H]2C1=O 45069810 JAJCERMTYMSKFG-JGVFFNPUSA-N 150.221 2.178 0 50 AEAA C1=C[C@H]2[C@H]3CSC[C@H]3[C@H]1[C@@H]1C[C@@H]21 105346918 MYTXITCCZAOBDG-ZBJKAAEASA-N 178.300 2.418 0 50 AEAA C=Cc1cc(N)c(C=C)cc1N 144336901 ACXJHSWQLRWWMJ-UHFFFAOYSA-N 160.220 2.137 0 50 AEAA COc1cc(N)c(Cl)cc1F 147995400 MCNJLYHDKCTFSO-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA in-vitro Cc1ccc(Cl)c(F)c1C(=O)O 214535518 ZRJMYWSSJVVPDX-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA CC1(C)Cc2ccc(N)cc2C1 669372560 RXOSLJXBBAURME-UHFFFAOYSA-N 161.248 2.394 0 50 AEAA CC(C)c1nc2ccc(N)cc2[nH]1 337259 CSAYYKPWXOVGEU-UHFFFAOYSA-N 175.235 2.269 0 50 AEAA CC[C@H](C)[C@@H](C)[C@@H](C)O 1615755 LBJWJHMCZHKLQU-XLPZGREQSA-N 130.231 2.049 0 50 AEAA in-vitro CCCNc1cc(C(F)(F)F)n[nH]1 79387566 CNEOVMFFVWVQRK-UHFFFAOYSA-N 193.172 2.250 0 50 AEAA in-vitro CC(=O)c1cc(C)cc(F)c1F 258068751 UFFPYOKMQGJEDJ-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA CC(=O)O[C@H]1CCCC[C@H]1C 410220 AKIIJALHGMKJEJ-APPZFPTMSA-N 156.225 2.128 0 50 AEAA in-vitro Cn1cnc2cc(Cl)ccc21 1763347 DKTVQKUFTJLEGT-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA CC(C)[C@@H]1CCN(C(C)(C)C)C[C@@H]1O 4343797 NJSWWHDOFFQMOJ-QWRGUYRKSA-N 199.338 2.124 0 50 AEAA CCOc1ccc(Cl)cn1 8324988 CJDLKTOTFRIKOH-UHFFFAOYSA-N 157.600 2.134 0 50 AEAA in-vitro COC(=O)C1(c2ccccc2F)CC1 15014930 URILMVCZIJTDNZ-UHFFFAOYSA-N 194.205 2.030 0 50 AEAA COCOCc1cccc(Cl)c1 38338772 VYQOJSSUHFOPSZ-UHFFFAOYSA-N 186.638 2.461 0 50 AEAA O[C@H]1CC[C@@H](OCc2ccccc2)C1 39185462 SFIICXXRMNDRQC-NWDGAFQWSA-N 192.258 2.117 0 50 AEAA in-vitro Oc1cc(F)ccc1C1CC1 117884918 IJRRTDJGGJWMML-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA Nc1ccc([C@@H]2CC2(F)F)cc1 238589739 OXFBPXHMFTUVOO-QMMMGPOBSA-N 169.174 2.391 0 50 AEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12 238808791 BJLRAKFWOUAROE-CSYMLDBXSA-N 192.258 2.150 0 50 AEAA Cc1ncsc1C(F)F 409444117 IFHBFBHMECNGPP-UHFFFAOYSA-N 149.165 2.389 0 50 AEAA CC[C@@H]1CCC(=O)[C@@H](F)C1 536955938 SZLYDMCYHMLJFI-RQJHMYQMSA-N 144.189 2.104 0 50 AEAA FC1(F)[C@@]23CCCC[C@]12CCNC3 1857780641 ZWQQGDGLAQRQEO-RKDXNWHRSA-N 187.233 2.175 0 50 AEAA Cc1ccc(NC(=O)N(C)C)cc1 69725 QTERLAXNZRFFMZ-UHFFFAOYSA-N 178.235 2.089 0 50 AEAA Clc1ccc(OC[C@@H]2CO2)cc1 2044185 KSLSZOOZWRMSAP-SECBINFHSA-N 184.622 2.118 0 50 AEAA CC[C@@H](C)C(=O)C(C)C 2166515 PZAPVPGZDHJUTO-SSDOTTSWSA-N 128.215 2.258 0 50 AEAA in-vitro OC1CCCCCCC1 3860308 FHADSMKORVFYOS-UHFFFAOYSA-N 128.215 2.092 0 50 AEAA in-vitro O[C@@H]1C/C=C\CC/C=C/CCC[C@H]1O 4578962 JLFYUWDLQLQRLO-MHYQRDFWSA-N 196.290 2.175 0 50 AEAA O=Cc1ccc(F)cc1OCC1CC1 19735469 TYIXOSIQWBJFAS-UHFFFAOYSA-N 194.205 2.427 0 50 AEAA in-vitro CC(C)(C)c1ncc(C(=O)O)s1 36930123 CPLKXVKTZZPNKP-UHFFFAOYSA-N 185.248 2.139 0 50 AEAA in-vitro Cc1cccc(N=S=O)c1 39424407 MUFYREKXAVNLIR-UHFFFAOYSA-N 153.206 2.023 0 50 AEAA C[C@@H]1CCNc2c(C(=O)O)cccc21 70641674 YPHSTQBSRIRNQJ-SSDOTTSWSA-N 191.230 2.304 0 50 AEAA in-vitro CN(N)[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 104119620 YBQDFPAMEQQHOW-NGZCFLSTSA-N 182.311 2.007 0 50 AEAA COC(=O)c1cc(N)c(C)cc1Cl 117109581 KJIYGTNOTZLPFW-UHFFFAOYSA-N 199.637 2.017 0 50 AEAA Cc1ccc(C)n1-c1cccnc1 1466070 CXGCFHFJFPWUCN-UHFFFAOYSA-N 172.231 2.489 0 50 AEAA CSC(SC)SC 1706258 YFMZQCCTZUJXEB-UHFFFAOYSA-N 154.325 2.359 0 50 AEAA O[C@@H]1CCC[C@@H]1C1CCCC1 2168867 QMWSCHMOUMCING-NXEZZACHSA-N 154.253 2.338 0 50 AEAA Fc1ccc(C2CCNCC2)c(F)c1 2512984 KUYHSQRDRQUVOK-UHFFFAOYSA-N 197.228 2.432 0 50 AEAA in-vitro CSc1sccc1C(=O)O 2575608 AABWPIYTBMFEBE-UHFFFAOYSA-N 174.246 2.168 0 50 AEAA in-vitro N[C@@H](c1ccc(F)cc1)C1CC1 3739116 DMSWDNXXNCUYLN-SNVBAGLBSA-N 165.211 2.236 0 50 AEAA in-vitro O[C@@H]1CC[C@]23C=CC[C@H]2CC[C@H]13 101054435 FOLJGQZJOTUTOE-LNFKQOIKSA-N 164.248 2.114 0 50 AEAA CC1(C)CNc2cc(Cl)ncc21 143359466 DBHOANPBPZQWPY-UHFFFAOYSA-N 182.654 2.438 0 50 AEAA in-vitro CN[C@@H]1[C@H]2CC=C[C@H]1Cc1ccccc12 263590202 ZQQHBIZNKVQDBS-UBHSHLNASA-N 199.297 2.490 0 50 AEAA C[C@@H]1CC[C@@H](NC2CCC(O)CC2)C1 214786 RRUVGSWTIMCTJM-QTAHKJALSA-N 197.322 2.068 0 50 AEAA CCC(=O)c1ccc(OC)c(OC)c1 370286 SBMSBQOMJGZBRY-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro CCN(CC)C(=O)NC1CCCCC1 395219 ZNADTBMMQHPLQF-UHFFFAOYSA-N 198.310 2.371 0 50 AEAA c1csc([C@H]2CCCN2)c1 2169308 BNUVOMNEUJWHCF-SSDOTTSWSA-N 153.250 2.173 0 50 AEAA in-vitro COc1ccc2cccnc2c1 5319508 IVHJSNNMKJWPFW-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro CN(C)c1cncc2ccccc12 139391279 WFBACBXMPCRDBN-UHFFFAOYSA-N 172.231 2.301 0 50 AEAA CNc1nc(Cl)c2ccccc2n1 142242155 WPDFEKVRRCHOQE-UHFFFAOYSA-N 193.637 2.325 0 50 AEAA CC[C@H](N)C1(O)CCCCCCC1 238281005 IEHNVAPDAJZRIE-JTQLQIEISA-N 185.311 2.199 0 50 AEAA Oc1ccc2ccc(O)cc2c1 388554 DFQICHCWIIJABH-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA in-vitro Cc1ccc(-c2ccncn2)cc1 407468 ANPZNGHHASMJLS-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA CC(=O)OC[C@@H](C)Cc1ccccc1 2041949 REIIUUVNECGOHA-JTQLQIEISA-N 192.258 2.428 0 50 AEAA CC(C)(C)ONC(=O)c1ccccc1 3132103 LQJUQIJUFSHFAS-UHFFFAOYSA-N 193.246 2.147 0 50 AEAA CCOc1cccc([C@H](C)N)c1 3705305 YIPGPYIRKCOZJP-QMMMGPOBSA-N 165.236 2.105 0 50 AEAA in-vitro CC1(C)COC(c2ccccc2F)=N1 6263428 OZOYGQPOXFKXHD-UHFFFAOYSA-N 193.221 2.381 0 50 AEAA in-vitro Cc1cccc2c(C[C@H](C)N)c[nH]c12 6679767 ISJMGGZLKGIAFX-VIFPVBQESA-N 188.274 2.366 0 50 AEAA CC(C)c1ccnc(Cl)n1 15021240 AOZNIFQUCUSYLD-UHFFFAOYSA-N 156.616 2.253 0 50 AEAA in-vitro OCCCc1cccc(Cl)c1 19729348 XPEMWIXPCKLTBK-UHFFFAOYSA-N 170.639 2.265 0 50 AEAA in-vitro Oc1cccc2c1C=CCC2 20946448 CZGOOINDASMGQI-UHFFFAOYSA-N 146.189 2.352 0 50 AEAA COc1cc2[nH]ncc2cc1Cl 42689683 GAMOCUFAJHKSDQ-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro Clc1ccc(C2CCC2)nn1 66055146 UXORSADDKVRTOZ-UHFFFAOYSA-N 168.627 2.398 0 50 AEAA in-vitro COC1=C[C@H]2[C@H](C)C(=O)[C@H]1CC2(C)C 104302238 WGXPKBPHAOTUKF-CIUDSAMLSA-N 194.274 2.398 0 50 AEAA Cc1nc(C(F)(F)F)ccc1O 225410290 HVWCUSHLKIFYMF-UHFFFAOYSA-N 177.125 2.114 0 50 AEAA in-vitro CC[C@@H]1CCC[C@@H](F)C1=O 536956579 ZSDFYZLNCSPVJI-RNFRBKRXSA-N 144.189 2.104 0 50 AEAA CCC[C@@H]1CCC(=O)C[C@@H]1N(C)C 725359485 FVLWLHWBEQGQBX-KOLCDFICSA-N 183.295 2.086 0 50 AEAA COC[n+]1ccc(C)c2ccccc21 390943 JKFTZNBUSWVQMN-UHFFFAOYSA-N 188.250 2.040 0 50 AEAA Cc1cc(C)c(S(=O)O)c(C)c1 399774 CGRMGOGJWHPCFJ-UHFFFAOYSA-N 184.260 2.192 0 50 AEAA in-vitro CC(=O)c1cccc(OC(F)F)c1 2560124 RLBDNZCDRGGGEE-UHFFFAOYSA-N 186.157 2.491 0 50 AEAA in-vitro c1ccc([C@H]2CSCCN2)cc1 4253660 JIBMCWSAEWAKIP-SNVBAGLBSA-N 179.288 2.064 0 50 AEAA in-vitro Cc1ccc2nc[nH]c2c1C 34091062 GRQDMLVPPFIGCI-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA in-vitro Clc1cn2nc(Cl)ccc2n1 34292268 MGNCSIAIZSTMHX-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro CN[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 100753190 TUBMCSVBLIVDLY-NGZCFLSTSA-N 167.296 2.421 0 50 AEAA CCc1cc2c(=O)[nH]ccc2s1 147643182 QLAOSUCACFAQOM-UHFFFAOYSA-N 179.244 2.152 0 50 AEAA Oc1cncc2ccc(F)cc12 219358806 JMBQIDXDDTZYOX-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA CC1(C2(Nc3ncccn3)CC2)CC1 307276176 QFXIXNAMESARAK-UHFFFAOYSA-N 189.262 2.221 0 50 AEAA CO[C@H]1CC(=O)CC[C@H]1C(C)C 725361042 KKKLOODXQJDMSP-UWVGGRQHSA-N 170.252 2.027 0 50 AEAA CNCC1=Cc2ccccc2O[C@@H]1C 828429866 HWBUQXMIZVUNCQ-SECBINFHSA-N 189.258 2.070 0 50 AEAA biogenic C[C@@H]1Oc2ccc(C(=O)O)cc2[C@@H]1C 950756029 BXPPKRXIAURYRK-RQJHMYQMSA-N 192.214 2.269 0 50 AEAA CCC(O)(CC)[C@H](N)c1ccsc1 958528894 YAEVROGVRDSSAN-SECBINFHSA-N 199.319 2.299 0 50 AEAA CC[n+]1csc2ccccc21 124091 QGSALMLCNHOVOE-UHFFFAOYSA-N 164.253 2.209 0 50 AEAA in-vitro Cc1ccc(CN)cc1Cl 160569 MXIGALIASISPNU-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro Cc1cccc2cc[nH]c12 1494930 KGWPHCDTOLQQEP-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA CCOC(=O)C[C@@H](C)C(F)(F)F 1589767 SRVTXLPAWBTQSA-RXMQYKEDSA-N 184.157 2.138 0 50 AEAA in-vitro CCCOc1ccc(O)cc1 1631229 KIIIPQXXLVCCQP-UHFFFAOYSA-N 152.193 2.181 0 50 AEAA in-vitro O=C(O)c1cccc(-c2ccccc2)n1 2599036 CXOPUGLYEYDAMC-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro C[C@@H]1Cc2ccc(F)cc2C1=O 9915851 BABIQLUCYVRCIX-ZCFIWIBFSA-N 164.179 2.201 0 50 AEAA in-vitro CNCCCOc1cc(C)ccc1C 19094313 BKBGKOYBQVHGMX-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro C1=CCN(CCc2ccccc2)CC1 34189249 YIOOFSFSYIFVGA-UHFFFAOYSA-N 187.286 2.491 0 50 AEAA in-vitro Oc1cc(C(F)(F)F)cnc1Cl 74934340 FKCDGTROGJFCOT-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA in-vitro CN1CCCc2ccccc21 1628245 YVBSECQAHGIWNF-UHFFFAOYSA-N 147.221 2.069 0 50 AEAA in-vitro C[C@H]1CC[C@H](C)C1 1699533 XAZKFISIRYLAEE-BQBZGAKWSA-N 98.189 2.443 0 50 AEAA C/C=C(\C)Cl 2242617 DSDHFHLZEFQSFM-ONEGZZNKSA-N 90.553 2.149 0 50 AEAA Cc1ccc(-c2cc(N)on2)cc1 3356990 APWSTGHORLJQPY-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro C[C@@H]1CCc2cc(C=O)ccc2N1C 3883024 NKTNJOWUMHXQDA-SECBINFHSA-N 189.258 2.270 0 50 AEAA CC[C@H](C)C[C@H](N)CC 5924829 HGEQWMSHDSUEJA-JGVFFNPUSA-N 129.247 2.160 0 50 AEAA C[C@H]1Cc2ccc(F)cc2C1=O 9915852 BABIQLUCYVRCIX-LURJTMIESA-N 164.179 2.201 0 50 AEAA in-vitro COc1ccc(O)cc1C(F)(F)F 38529717 SSPYTHVQEXWESL-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro C[C@@H]1CNC(CCc2cccs2)=N1 44123333 WRNFSLYDOSOVQY-MRVPVSSYSA-N 194.303 2.071 0 50 AEAA CC(=O)c1c[nH]c2nccc(Cl)c12 95919862 UKCGIOZOYKFSGN-UHFFFAOYSA-N 194.621 2.419 0 50 AEAA O=Cc1ccc(OCC2CC2)cc1F 111928919 ULLXNNNTWZMHPB-UHFFFAOYSA-N 194.205 2.427 0 50 AEAA CC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 141905440 PNZAEYAVGJMPAY-JFGNBEQYSA-N 195.306 2.337 0 50 AEAA Nc1cc2cc[nH]c2cc1Cl 144726822 NEOQSMZSQCEALF-UHFFFAOYSA-N 166.611 2.404 0 50 AEAA O=C(O)c1cc2ccc(Cl)cn2c1 238639033 NJASWMYTUCDNGV-UHFFFAOYSA-N 195.605 2.291 0 50 AEAA O=C1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 3096657 OMIDXVJKZCPKEI-LURQLKTLSA-N 150.221 2.012 0 50 AEAA COc1cc2c(cc1C=O)CCCC2 4437089 MGPYTUGHWZINMT-UHFFFAOYSA-N 190.242 2.387 0 50 AEAA in-vitro CCC/C(=C\C(=O)O)CC 4578353 WRPMHFHMXOUTTI-SREVYHEPSA-N 142.198 2.208 0 50 AEAA Cc1nc2ccccc2cc1N 14982111 SCOYSIILKQNHRZ-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro O=C1CCc2ccc(Cl)cc21 15767397 SMSGJDOJSQHQIW-UHFFFAOYSA-N 166.607 2.469 0 50 AEAA in-vitro O=NN1CC=CC[C@@H]1c1cccnc1 22065257 ZJOFAFWTOKDIFH-SNVBAGLBSA-N 189.218 2.066 0 50 AEAA in-vitro CC1(C)C[C@H](N)Cc2ccccc21 204932237 YRERYOFZLBRJEZ-SNVBAGLBSA-N 175.275 2.238 0 50 AEAA Cc1cccc(Cl)c1NC(N)=O 397983 FDKQZWRZKDIMDW-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA COc1ccc(SC)cc1 409171 DQNSKXYRRRCKGH-UHFFFAOYSA-N 154.234 2.417 0 50 AEAA in-vitro CCC(=O)c1cc(C)ccc1O 1845490 CXZJBPYDVCLMFX-UHFFFAOYSA-N 164.204 2.293 0 50 AEAA O=C1CCc2cc(F)cc(F)c2C1 4203401 JDIYLARKCSUHBH-UHFFFAOYSA-N 182.169 2.023 0 50 AEAA in-vitro Cc1ccc(CSCCO)cc1 19094382 BSJMWJZAXPXXHK-UHFFFAOYSA-N 182.288 2.221 0 50 AEAA in-vitro C[C@@H](O)Cc1c[nH]c2ccccc12 39119698 JXMVNHWZTQYNTJ-MRVPVSSYSA-N 175.231 2.091 0 50 AEAA Clc1ncnc2c1CCCC2 39250025 AHCZEYDUHAFFKD-UHFFFAOYSA-N 168.627 2.009 0 50 AEAA in-vitro CC(=O)c1c(C)cccc1F 95930408 KEJXIAUBZJZDNG-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro C=Cc1ccc(O)cc1 895826 FUGYGGDSWSUORM-UHFFFAOYSA-N 120.151 2.035 0 50 AEAA endogenous,in-man Clc1ccc(NC2CCCC2)nn1 1346273 GDMKOENPKYHMGI-UHFFFAOYSA-N 197.669 2.485 0 50 AEAA in-vitro CC(=O)N(Cl)c1ccccc1 2034688 QNVKMXGRFVLMBM-UHFFFAOYSA-N 169.611 2.193 0 50 AEAA in-vitro C[C@@H](O)c1cc(F)cc(F)c1 2525259 UEGDJZYKJPZJAA-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro C[C@H]1CC(=O)C(C)(C)C1 2566223 PJXIBUIXCXSNCM-LURJTMIESA-N 126.199 2.012 0 50 AEAA CCOC(=O)[C@@H]1CCCCCCC1=O 4262059 OJCDCHCBNASPBS-SECBINFHSA-N 198.262 2.089 0 50 AEAA in-vitro Cc1cc(N)c2cccc(F)c2n1 14951249 RHZQTGHNSDPKJV-UHFFFAOYSA-N 176.194 2.265 0 50 AEAA in-vitro Nc1oncc1-c1ccc(F)cc1 15442712 CQLJZWKEWDVHRN-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA in-vitro O=C1CCC[C@]12CCCS2 34566966 RUQAFNPMUNFINH-QMMMGPOBSA-N 156.250 2.005 0 50 AEAA CC(=O)n1ncc2cc(Cl)ccc21 35940125 LNRWUGNNZNFPPR-UHFFFAOYSA-N 194.621 2.350 0 50 AEAA CC(C)(C)c1ccc(C(=O)O)cn1 69476296 CVGXKEVUQXTBGM-UHFFFAOYSA-N 179.219 2.077 0 50 AEAA in-vitro CCN[C@H](C)[C@H](O)c1ccc(C)cc1 69939723 AQJDADTYOSUEIK-PWSUYJOCSA-N 193.290 2.026 0 50 AEAA in-vitro Cc1cc2[nH]ccc2cc1C(=O)O 95704936 NSBXAGNYZFUTPI-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA CC(C)(C)Cc1nnc2n1CCCC2 258318979 POOVPPZPTFXIIJ-UHFFFAOYSA-N 193.294 2.203 0 50 AEAA c1cnc(N[C@@H]2CCC[C@H]3C[C@H]32)nc1 306238031 PLTBVCDFPCGYJU-IVZWLZJFSA-N 189.262 2.077 0 50 AEAA Cc1ccc(S(=O)(=O)C(C)C)cc1 330173 DUJYZGXBCPOPDD-UHFFFAOYSA-N 198.287 2.177 0 50 AEAA COc1cc(C=O)c(F)cc1Cl 2559483 XWPDQEBSWPVPKG-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA in-vitro CCc1ccc(OCCCNC)cc1 19094204 OWJQTSTVRNGVKH-UHFFFAOYSA-N 193.290 2.237 0 50 AEAA in-vitro CC(C)Cc1ccccc1N 33605873 UCDCWSBXWOGCKR-UHFFFAOYSA-N 149.237 2.467 0 50 AEAA in-vitro CN[C@@H](C)C(=O)c1cccc(Cl)c1 44138035 VOEFELLSAAJCHJ-ZETCQYMHSA-N 197.665 2.131 0 50 AEAA in-vitro Brc1cnc(C2CC2)nc1 66354150 ANURJXNEVQWODA-UHFFFAOYSA-N 199.051 2.117 0 50 AEAA COc1c(Cl)nc(C)nc1Cl 113460590 QGDCAAAIQWLPLQ-UHFFFAOYSA-N 193.033 2.100 0 50 AEAA C[C@H]1CN(C2CCCCC2)CCC1=O 129236 SHFOBFYCUAWAOO-JTQLQIEISA-N 195.306 2.230 0 50 AEAA COc1cc(O)ccc1Cl 34827702 NKFRBXPBRPYULV-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro Cc1oc2cc(O)ccc2c1C(=O)O 71261200 JVELFLPOFDICQP-UHFFFAOYSA-N 192.170 2.145 0 50 AEAA Nc1cc2c(cc1Cl)OCCC2 306553753 GWZWMAJRHFSHSK-UHFFFAOYSA-N 183.638 2.247 0 50 AEAA CC(C)N[C@@H]1CCCc2[nH]ccc21 307438828 MSZOZAMPJBUPQK-LLVKDONJSA-N 178.279 2.390 0 50 AEAA CC[C@H](O)c1ccc(OC)cc1 394601 RELLLNVFFUWXHI-JTQLQIEISA-N 166.220 2.139 0 50 AEAA in-vitro O=Cc1c(F)cc(Cl)cc1F 2243321 GTTVSBCPMJQRSP-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CC1(C)COc2cc(C=O)ccc21 238229952 KYLNIQHNJUDJEI-UHFFFAOYSA-N 176.215 2.169 0 50 AEAA c1cc2c(OC3CC3)nncc2s1 1615413142 KTMADTMWLBYDKQ-UHFFFAOYSA-N 192.243 2.233 0 50 AEAA Cc1ccccc1N(C)C 1577031 JDEJGVSZUIJWBM-UHFFFAOYSA-N 135.210 2.061 0 50 AEAA CCc1ccc(CCC(=O)O)cc1 2580667 MUQCDEGKKWQCAO-UHFFFAOYSA-N 178.231 2.266 0 50 AEAA in-vitro CNCCCOc1ccc(C)cc1C 19094283 VZROORFVXPJNPL-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro C[C@H]1CCCCN1C[C@@H]1CCCCN1 39018732 BUWXMIBPXBQJRP-RYUDHWBXSA-N 196.338 2.003 0 50 AEAA in-vitro O=c1cccc(-c2ccc(F)cc2)[nH]1 44062922 ZDTZYSZHJGUSLG-UHFFFAOYSA-N 189.189 2.181 0 50 AEAA in-vitro CCc1ccc(F)c(C=O)c1F 258039710 QAWQJMAWSNQTHI-UHFFFAOYSA-N 170.158 2.340 0 50 AEAA CC[C@H]1CCC[C@@H](F)C1=O 536956578 ZSDFYZLNCSPVJI-NKWVEPMBSA-N 144.189 2.104 0 50 AEAA Oc1ccc2ccoc2c1F 725328494 QVONNIBOPJKZIA-UHFFFAOYSA-N 152.124 2.278 0 50 AEAA Clc1ccc(C2[N@]3CCC[N@@]23)cc1 1853585598 IOHAMVOYZGHDOF-STQMWFEESA-N 194.665 2.275 0 50 AEAA CCOc1cc(=O)oc2ccccc12 57720 FLZDKBHAUILYAZ-UHFFFAOYSA-N 190.198 2.192 0 50 AEAA biogenic,in-vitro NOCc1ccc(Cl)c(Cl)c1 169385 OVMBDDNTFJQHST-UHFFFAOYSA-N 192.045 2.384 0 50 AEAA c1ccc(-c2ccncn2)cc1 331735 MKLQPIYLZMLAER-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro CCC[C@H]1CCCC[C@H]1O 1632733 VZBNUCDUQJCIDP-DTWKUNHWSA-N 142.242 2.338 0 50 AEAA in-vitro CC[C@@H](Oc1ccc(C)cc1)C(=O)O 1926753 NDJKTFBUSVQYJD-SNVBAGLBSA-N 194.230 2.237 0 50 AEAA in-vitro CCN[C@H](C)Cc1ccccc1 2040587 YAGBSNMZQKEFCO-SNVBAGLBSA-N 163.264 2.227 0 50 AEAA in-man CCCn1c(C)cc(C=O)c1C 3284930 GETOENOXCMONOE-UHFFFAOYSA-N 165.236 2.327 0 50 AEAA in-vitro Cc1c(-c2ccc(F)cc2)n[nH]c1N 13483597 SNBMBGHZPHKNIS-UHFFFAOYSA-N 191.209 2.106 0 50 AEAA in-vitro COc1cccc(O)c1Cl 16082594 QGLVWTFUWVTDEQ-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro CCC(CC)n1nc(C)cc1N 19091170 LXCXTVZKWPDDQF-UHFFFAOYSA-N 167.256 2.135 0 50 AEAA in-vitro CCNCCOc1cc(C)ccc1C 19094327 SRPIWXXAJVWAJS-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro COc1cccc(F)c1Cl 21304493 HJWRNOKDBGWGMF-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro N[C@H]1C[C@@H]1c1cccc(Cl)c1 21989373 BXWIHRPPNLMSME-BDAKNGLRSA-N 167.639 2.155 0 50 AEAA in-vitro COc1cccc2ncccc12 22062369 ZFVRPAOFSPXEIM-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro CCc1nc(Cl)cc(Cl)n1 32149067 WASNBYRKJXRFGB-UHFFFAOYSA-N 177.034 2.346 0 50 AEAA COc1cc2cc[nH]c2cc1C 39234958 IIJZGWAVCFDDDK-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA COc1ccc2cc(C)[nH]c2c1 71494924 NFQLMUSRHJTMTB-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA in-vitro c1cncc(-c2cnn(CC3CC3)c2)c1 426387009 ZHHOJNXEKFVMAY-UHFFFAOYSA-N 199.257 2.355 0 50 AEAA C[C@@H](N)CC1CCCCC1 896985 GIXSTBOIKJPUKD-MRVPVSSYSA-N 141.258 2.304 0 50 AEAA in-vitro Cc1ccc(N2CCC(=O)CC2)cc1 2559658 JWWPZSUQVZPAHD-UHFFFAOYSA-N 189.258 2.164 0 50 AEAA in-vitro C[C@@H]1CCNCC(C)(C)C1 6030935 YBRAVTNTXVZNMD-MRVPVSSYSA-N 141.258 2.032 0 50 AEAA FC(F)(F)Cc1cccnc1 30714905 WOHKQAAAYRSYRR-UHFFFAOYSA-N 161.126 2.186 0 50 AEAA in-vitro C[C@H](N)c1cccc(Cl)c1F 51951649 SCEUCESYXQXKOY-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA in-vitro COC(=O)CCc1ccccc1Cl 57490500 SKAIVXBBFBJQOL-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA Nc1ccc(Cl)c2cnccc12 86492533 KPTATDQIEWLVTK-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Nc1ccc2ncc(Cl)cc2c1 95935340 RQLIXXDBYCYVMM-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA Nc1cc(Cl)cc2cc[nH]c12 96321003 FJWGYGAHFUVAGI-UHFFFAOYSA-N 166.611 2.404 0 50 AEAA in-vitro COC(=O)C1(c2ccc(C)cc2)CC1 114696512 VDKNOCBCIJGIOC-UHFFFAOYSA-N 190.242 2.200 0 50 AEAA in-vitro Cc1ccc(CN)c(C2CC2)c1 129720207 VFICJGPSVLSLSE-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA CC(C)(C)OC(=O)NC1CC2(CC2)C1 148508082 VNRBABCQWLWVGU-UHFFFAOYSA-N 197.278 2.454 0 50 AEAA Clc1nncc2c1CCCC2 149413711 QKUMKAFWPJFNLF-UHFFFAOYSA-N 168.627 2.009 0 50 AEAA Cc1ccc2c(c1F)CCCN2 212219603 RSDWTJXJHRUOKE-UHFFFAOYSA-N 165.211 2.492 0 50 AEAA O[C@@H]1C[C@H]2C=C[C@H]1c1ccccc12 247959150 PGMBBRDTYVLHNO-JFUSQASVSA-N 172.227 2.188 0 50 AEAA C[S@](=N)(=O)c1cccc(Cl)c1 521399472 QULXQZIRHOOTOZ-NSHDSACASA-N 189.667 2.375 0 50 AEAA O=Cc1cc2ccccc2o1 158629 ADDZHRRCUWNSCS-UHFFFAOYSA-N 146.145 2.245 0 50 AEAA endogenous,in-man COc1cc(C)c(C(C)=O)cc1OC 164080 VJQQZPBPWOLATE-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA in-vitro CC(C)(N)Cc1cc2ccccc2[nH]1 285201 ODPJAJNDECUREX-UHFFFAOYSA-N 188.274 2.448 0 50 AEAA CCOC(=O)c1cccc(F)c1 409263 SMMIKBXLEWTSJD-UHFFFAOYSA-N 168.167 2.002 0 50 AEAA CC(C)Cn1c(N)nc2ccccc21 1457025 JQDRVJGZDDZXKH-UHFFFAOYSA-N 189.262 2.275 0 50 AEAA in-vitro CCC(=O)C1CCCC1 1683927 COHMZOFFBRKADW-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro COc1ccc([C@H]2CCCN2)cc1 3399065 HCBLZPKEGFYHDN-LLVKDONJSA-N 177.247 2.120 0 50 AEAA in-vitro C[C@H](c1ccccc1)N(C)N=O 5751741 BSVVIIHAZGTBGJ-MRVPVSSYSA-N 164.208 2.361 0 50 AEAA Cc1cc(C)c2ccc(=O)cc-2o1 12341351 GCRCLVFZNTXKDW-UHFFFAOYSA-N 174.199 2.361 0 50 AEAA Cc1cc[nH]c(=S)c1 14983130 KGYJCSZMSPBJFS-UHFFFAOYSA-N 125.196 2.053 0 50 AEAA in-vitro Cc1ccn2c([C@@H](C)O)c(C)nc2c1 31913539 GIWVMOLVJGBOBQ-SECBINFHSA-N 190.246 2.004 0 50 AEAA NCc1cc(Cl)cc(Cl)c1N 44248709 FGFGRHHZYOOWLA-UHFFFAOYSA-N 191.061 2.034 0 50 AEAA C[Si](C)(C)C(F)F 169806100 OOKFLLNDYNWCHK-UHFFFAOYSA-N 124.206 2.129 0 50 AEAA in-vitro CC(C)(C)c1cnc2ncccn12 204822365 LAUXFCMRHXAEIJ-UHFFFAOYSA-N 175.235 2.027 0 50 AEAA NC(=S)[C@H]1CCCCC1(F)F 1535538941 GJECQSACBMJCIX-RXMQYKEDSA-N 179.235 2.098 0 50 AEAA CC(=O)NC(C)(C)CC(C)(C)C 388904 NXQYSOPMKXVSTC-UHFFFAOYSA-N 171.284 2.337 0 50 AEAA O=C1CCCc2ccccc21 3860775 XHLHPRDBBAGVEG-UHFFFAOYSA-N 146.189 2.206 0 50 AEAA in-vitro O=C1CCC[C@H](C(F)(F)F)C1 4759605 YHADNJOEQWBXAR-YFKPBYRVSA-N 166.142 2.308 0 50 AEAA in-vitro CC[C@H](C)Sc1nnc(N)s1 4943320 HUXOOJNOENHCDZ-BYPYZUCNSA-N 189.309 2.011 0 50 AEAA in-vitro c1ccc(CNCC2CC2)cc1 4992648 QONMRPMQMVTSLW-UHFFFAOYSA-N 161.248 2.186 0 50 AEAA in-vitro Cc1cc(O)c2c(C)cc(=O)oc2c1 6069565 JJHLYYXMYNBADE-UHFFFAOYSA-N 190.198 2.115 0 50 AEAA biogenic C[C@@H]1CC[C@H]2CCCC[C@@H]2N1 32161709 FJRLSRUBXMUSOC-BBBLOLIVSA-N 153.269 2.317 0 50 AEAA O[C@H]1CCCC[C@H]1c1ccco1 68980312 ZPJHTKRSIFBJMU-BDAKNGLRSA-N 166.220 2.298 0 50 AEAA C1=C[C@@H]2C=C[C@H]3CC=C1[C@@H]23 101046244 RZYBQZRCZADBQO-FKTZTGRPSA-N 130.190 2.305 0 50 AEAA CC(=O)Oc1cc(C)c(C=O)c(C)c1 148762887 MZOQUFCXOZAKQA-UHFFFAOYSA-N 192.214 2.041 0 50 AEAA CC[n+]1cccc2cc(OC)ccc21 270661 OOGUQQIJHLLJDC-UHFFFAOYSA-N 188.250 2.156 0 50 AEAA C/C=C/c1ccc2c(c1)OCO2 389532 VHVOLFRBFDOUSH-NSCUHMNNSA-N 162.188 2.448 0 50 AEAA biogenic,in-vivo Cc1ccc(Cl)cc1NC=O 396338 FRBINQSMLMIWRD-UHFFFAOYSA-N 169.611 2.217 0 50 AEAA C[C@H]1Cc2ccccc2C1=O 1694402 BEKNOGMQVKBMQN-ZETCQYMHSA-N 146.189 2.062 0 50 AEAA in-vitro CCCOc1cccc(C(=O)O)c1 2109179 ZMXUPQVAIFGMPS-UHFFFAOYSA-N 180.203 2.174 0 50 AEAA biogenic,in-vitro Cc1nc2cc(Cl)ccc2c(=O)o1 6072157 KLQIQAQXHDSJFH-UHFFFAOYSA-N 195.605 2.150 0 50 AEAA Nc1cccc(-c2ccccc2)n1 19801045 XDWUSBKLDNVDDQ-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro O=Cc1ccccc1CN1CCCC1 22862383 VGBAYVFYNVGALQ-UHFFFAOYSA-N 189.258 2.095 0 50 AEAA in-vitro Nc1ncccc1Oc1ccccc1 34408401 MJTHRNDBNYACBS-UHFFFAOYSA-N 186.214 2.456 0 50 AEAA CC(C)CC(=O)CC(=O)C(F)(F)F 100045096 XWBVTGFPQXBNOZ-UHFFFAOYSA-N 196.168 2.123 0 50 AEAA Cc1ccc2c(c1)CCC[C@H]2N 104530828 RVYMOWKHMXUHRS-LLVKDONJSA-N 161.248 2.331 0 50 AEAA OCC1(CC(F)(F)F)CCC1 306922753 WUQSOCFZKXLGJL-UHFFFAOYSA-N 168.158 2.101 0 50 AEAA CC(=O)NC12CC(C(C)(C)C)(C1)C2 952982755 GASLTRJBOIYNBQ-UHFFFAOYSA-N 181.279 2.091 0 50 AEAA CSc1ccc(O)cc1 404129 QASBCTGZKABPKX-UHFFFAOYSA-N 140.207 2.114 0 50 AEAA in-vitro Cc1cc(Br)cnc1F 2384021 JLCVSFDCHKCISN-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro Nc1ccccc1OCc1ccco1 2538740 JKKJXKFASQBZPE-UHFFFAOYSA-N 189.214 2.441 0 50 AEAA in-vitro Nc1cccc(N2CCCCC2)c1 4200670 HHPBFHJCBMETRO-UHFFFAOYSA-N 176.263 2.259 0 50 AEAA in-vitro Fc1ccc(F)c([C@H]2CCCN2)c1 4299178 NCXSNNVYILYEBC-SNVBAGLBSA-N 183.201 2.389 0 50 AEAA in-vitro CO[C@H]1CCCC[C@@H]1NC1CCCC1 4891710 IVKJTDJLKSPBMQ-RYUDHWBXSA-N 197.322 2.476 0 50 AEAA COC(=O)c1cccc(C)c1Cl 21303545 ZQPNEFLGTOZVIC-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro CN1CCCC[C@@H]1[C@H]1CCCCCN1 22129781 FOKUOISMVYSDEI-VXGBXAGGSA-N 196.338 2.003 0 50 AEAA in-vitro c1csc(-c2cnc[nH]2)c1 34545636 OQEOPQIPVXGRAT-UHFFFAOYSA-N 150.206 2.138 0 50 AEAA in-vitro CC1CCC(O[C@H](C)C(=O)O)CC1 35222173 RTFAVBJHODKJDX-QJAFJHJLSA-N 186.251 2.055 0 50 AEAA in-vitro COCOc1ccccc1Cl 82343597 SMJFIELODILNDM-UHFFFAOYSA-N 172.611 2.323 0 50 AEAA CC(C)c1nccn1C[C@H]1CCOC1 306212168 UJBPUGWLJIUJPI-SNVBAGLBSA-N 194.278 2.043 0 50 AEAA Cc1c(C)c(N)c(C)c(C)c1N 388387 WCZNKVPCIFMXEQ-UHFFFAOYSA-N 164.252 2.085 0 50 AEAA in-vitro Cc1cc(C(=O)O)sc1C 2566513 RZCDKLUMNAKVFB-UHFFFAOYSA-N 156.206 2.063 0 50 AEAA in-vitro C[C@@H]1CCC(=O)[C@H](C)C1 6030749 SWILKIQCGDTBQV-RNFRBKRXSA-N 126.199 2.012 0 50 AEAA in-vitro O=c1cc(Cl)c2ccccc2[nH]1 8635200 YJXTZWWKNXVRHA-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro C[C@H](Cc1ccc(F)cc1)C(=O)O 11976472 KPWBMCKJLTZFFT-SSDOTTSWSA-N 182.194 2.089 0 50 AEAA in-vitro Brc1c[nH]c2ccncc12 14985672 RCDKYXWNDBRDRE-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC[C@H](C)Oc1ccc(CN)cc1 19092779 VXHRYPZJJPDUDF-VIFPVBQESA-N 179.263 2.323 0 50 AEAA in-vitro Cc1ccc(CN)c(Cl)c1 44250011 WPPROWZRWXCTSA-UHFFFAOYSA-N 155.628 2.107 0 50 AEAA in-vitro C[C@@H](O)c1ccc(Cl)nc1Cl 146270038 CPMIHFQQLSYKOZ-SCSAIBSYSA-N 192.045 2.442 0 50 AEAA CN1CCCC[C@H]1[C@H]1CCCCCN1 239302810 FOKUOISMVYSDEI-NEPJUHHUSA-N 196.338 2.003 0 50 AEAA in-vitro Cc1cccc(C)c1OC[C@@H](C)N 20257 VLPIATFUUWWMKC-SNVBAGLBSA-N 179.263 2.029 0 50 AEAA biogenic,fda Cc1ccc2cc(N)ccc2n1 52868 TYJFYUVDUUACKX-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro CCOc1ccc(C=O)cc1OCC 78257 SSTRYEXQYQGGAS-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA biogenic,in-vitro C[C@@H](O)c1ccccc1Cl 2019599 DDUBOVLGCYUYFX-ZCFIWIBFSA-N 156.612 2.393 0 50 AEAA in-vitro Cc1ccc([C@H]2CCCN2)s1 3732469 WBJASOWBXMIUHI-MRVPVSSYSA-N 167.277 2.481 0 50 AEAA in-vitro Cc1cc2c(cc1C)NC(=O)CCN2 4558788 XSGKFGDLSPXFOR-UHFFFAOYSA-N 190.246 2.058 0 50 AEAA CN(C=O)C12CC3CC(CC(C3)C1)C2 5009718 JTZLKTVICVREOG-UHFFFAOYSA-N 193.290 2.043 0 50 AEAA COC(OC)c1cncc(Cl)c1 6643295 PHIZFDWNWYNBNG-UHFFFAOYSA-N 187.626 2.026 0 50 AEAA in-vitro Cc1ccc2cccc(O)c2n1 12341384 NBYLBWHHTUWMER-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA in-vitro O=C(O)c1sccc1C(F)(F)F 74242916 RORUTVAAZYUSSQ-UHFFFAOYSA-N 196.149 2.465 0 50 AEAA in-vitro FC1(F)CC[C@@H]2CCCN[C@H]2C1 307441918 ZWMRMHGHVOECKS-YUMQZZPRSA-N 175.222 2.174 0 50 AEAA COC[C@H](C)NCc1ccc(C)cc1 295112 JNGGFINYDLQHDK-NSHDSACASA-N 193.290 2.120 0 50 AEAA C[C@@H](N)CCCCc1ccco1 2025143 USHYOUHIULPRTN-SECBINFHSA-N 167.252 2.340 0 50 AEAA Cc1ccc(C)c([C@H](C)O)c1 2146905 VHLZFCOCNJEXTQ-VIFPVBQESA-N 150.221 2.357 0 50 AEAA in-vitro Cc1ccccc1[C@@H]1CCCNC1 2577383 KQSRZADCJRPBDF-LLVKDONJSA-N 175.275 2.462 0 50 AEAA in-vitro Cc1ncccc1Cl 2598976 YSEYOMUPVMGJPP-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA O=c1[nH]sc2ccc(Cl)cc12 5844592 IYFOEVOXKZUQPJ-UHFFFAOYSA-N 185.635 2.243 0 50 AEAA in-vitro CC[C@H](N)c1ccccc1F 8698372 CQTLDYYIWIOAAV-VIFPVBQESA-N 153.200 2.236 0 50 AEAA in-vitro CC(=O)c1ccc(F)cc1C 12359297 GCTZPACJEUDZAX-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro CC(C)(C)OC1CCC(N)CC1 14806876 IJCTXLVZPMAIJS-UHFFFAOYSA-N 171.284 2.071 0 50 AEAA in-vitro CCSc1ccccc1N 16576888 OXFMPJRLJLBBRQ-UHFFFAOYSA-N 153.250 2.381 0 50 AEAA in-vitro Cc1cc(C)c2c(N)ccnc2c1 32099399 FZSRMFQWMZKGCM-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro CCCCOCCc1ccccn1 71773142 QRDKXQFMMLKQLI-UHFFFAOYSA-N 179.263 2.441 0 50 AEAA CN[C@@H](C)Cc1ccc(C(C)=O)cc1 96027910 CGQRHROGIPQUJJ-VIFPVBQESA-N 191.274 2.040 0 50 AEAA COc1ccccc1C1CCNCC1 158157 SRAVSVBVHDLLPO-UHFFFAOYSA-N 191.274 2.162 0 50 AEAA in-vitro CCOC(=O)C=C1CCCCC1 1562245 MCWDXHYYYNGYGK-UHFFFAOYSA-N 168.236 2.440 0 50 AEAA in-vitro CCCCCC[C@@H](C)S(=O)(=O)O 1720952 LHQXHHDBJMMPCQ-MRVPVSSYSA-N 194.296 2.233 0 50 AEAA O[C@H]1CCC[C@H]1c1ccccc1 1765800 GKYMKMKCZAPNTK-QWRGUYRKSA-N 162.232 2.315 0 50 AEAA in-vitro Cc1cccs1 2034789 XQQBUAPQHNYYRS-UHFFFAOYSA-N 98.170 2.057 0 50 AEAA endogenous,in-man NC(=O)CCCC1CCCCC1 2518838 HZGJWEZZXLGUAU-UHFFFAOYSA-N 169.268 2.222 0 50 AEAA C[C@H](O)CC[C@H](C)C[C@H]1CCCO1 100704251 OABNYPIBVNFJKA-GARJFASQSA-N 186.295 2.353 0 50 AEAA Cc1cccc(OC(C)C)n1 202746923 CHPPSSQGAHKQTR-UHFFFAOYSA-N 151.209 2.177 0 50 AEAA CN(N)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 261361562 UGSYLOACTNLNSO-WCABBAIRSA-N 182.311 2.007 0 50 AEAA Cc1cncc(Br)c1 331876 ADCLTLQMVAEBLB-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro OCc1c(Cl)cccc1Cl 388033 WKKHCCZLKYKUDN-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA in-vitro Cc1cc(F)cc(C)c1N 1280951 MPNDLCBMLBACDD-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA CCC(Br)(CC)C(=O)O 1673441 CBRCMTPPRWRXJS-UHFFFAOYSA-N 195.056 2.025 0 50 AEAA in-vitro C1=C[C@H]2[C@@H](C1)[C@H]1C=C[C@@H]2C1 2572370 HECLRDQVFMWTQS-RGOKHQFPSA-N 132.206 2.385 0 50 AEAA CC(C)(C)Nc1cc(Cl)ncn1 15021640 YWCAYWDYSOKSJG-UHFFFAOYSA-N 185.658 2.340 0 50 AEAA in-vitro CC[C@@H](C)NC1CCCC1 15686588 AGJYCYBKHGJTMF-MRVPVSSYSA-N 141.258 2.317 0 50 AEAA in-vitro CSc1ccc(O)cc1F 91365484 IPRZAHZGIBFUIV-UHFFFAOYSA-N 158.197 2.253 0 50 AEAA NC12CCCC(CC1)CC2 104641483 NXSGVUNEEGQDRC-UHFFFAOYSA-N 139.242 2.058 0 50 AEAA Clc1cc(Cl)c2cn[nH]c2n1 114091884 KBMYBHMAMVXIQL-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA N=C(N)C12CC3CC(CC(C3)C1)C2 76414 UMSZZMYJNYFCNL-UHFFFAOYSA-N 178.279 2.139 0 50 AEAA in-vitro COc1ccc2c(c1)SCCC2=O 384051 BBUKQYAMHUQRTO-UHFFFAOYSA-N 194.255 2.374 0 50 AEAA O=C1OCc2cc(Cl)ccc21 1681452 UBRQBEBBOSKYLQ-UHFFFAOYSA-N 168.579 2.010 0 50 AEAA in-vitro CC(C)CCC(C)(C)O 1687031 JPUIYNHIEXIFMV-UHFFFAOYSA-N 130.231 2.194 0 50 AEAA in-vitro CC[C@H](C)NC(=O)c1cccs1 5468663 GFZOITNRJCRWBM-ZETCQYMHSA-N 183.276 2.276 0 50 AEAA O=c1cc[nH]c2c(Cl)cccc12 13152248 SUZPLFOSYVTCLE-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro COc1cccc(C(C)(C)C(=O)O)c1 20357707 AJBGTOYTKPVUPX-UHFFFAOYSA-N 194.230 2.057 0 50 AEAA COC(=O)c1cccc(Cl)c1F 21300184 WBTHSEQMJLZATD-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro COc1ccc(N)c2c1CCCC2 34200288 QGYLGAVUSZYRMV-UHFFFAOYSA-N 177.247 2.156 0 50 AEAA Cc1ccc(C)c(C(=O)NC2CC2)c1 70223267 YUGNWNRITNMCFT-UHFFFAOYSA-N 189.258 2.196 0 50 AEAA CCCCSc1ncc(O)cn1 75576679 WIORWEDVSJSVEU-UHFFFAOYSA-N 184.264 2.074 0 50 AEAA COc1cc2ccccc2cc1CN 82635969 RFVNJQHMIQBFMX-UHFFFAOYSA-N 187.242 2.307 0 50 AEAA CCOc1ccc(Cl)c(F)n1 261494172 RLJCWIGLWPUYIS-UHFFFAOYSA-N 175.590 2.273 0 50 AEAA CN(C)[C@H]1CC(=O)CCC12CCCC2 725361488 NKDZTUJZCMBCRO-NSHDSACASA-N 195.306 2.230 0 50 AEAA CC(C)Oc1ccc(C=O)cc1 162811 WDANSDASCKBVKH-UHFFFAOYSA-N 164.204 2.286 0 50 AEAA biogenic,in-vitro Cc1nc(-c2ccccc2)c[nH]1 331838 PHMIILSQQVFWKC-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro Cc1cc(N)nc2ccccc12 1646696 LAKQBTPNPXHTNB-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro CCN(CC)C(=O)C1CCCCC1 1687347 ODMGIVMJSFDBSW-UHFFFAOYSA-N 183.295 2.435 0 50 AEAA COc1ccc(C=O)c(C)c1C 2140937 MAFDJCNDRCNZFM-UHFFFAOYSA-N 164.204 2.125 0 50 AEAA in-vitro O=C1CC(c2ccccc2)C1 2525591 BVQSFCUGCAZOJQ-UHFFFAOYSA-N 146.189 2.133 0 50 AEAA in-vitro CCCc1nc2ccc(N)cc2o1 3883868 MGJVXCVORIBARV-UHFFFAOYSA-N 176.219 2.363 0 50 AEAA in-vitro CC(C)[C@@H](N)c1cccs1 4207302 VJVICAYVXMSTAM-MRVPVSSYSA-N 155.266 2.404 0 50 AEAA in-vitro N[C@@H]1CCCc2c(F)cc(F)cc21 8699651 CUGDJBUUTWZPCY-SNVBAGLBSA-N 183.201 2.301 0 50 AEAA Nc1cc(F)ccc1C(F)(F)F 12359261 LBSBTIMHMYAFFS-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA O=C(O)[C@H]1CCC[C@@H](C(F)(F)F)C1 12506723 CJMWFGSSEGRSHR-NTSWFWBYSA-N 196.168 2.440 0 50 AEAA in-vitro COC(=O)[C@@H](C)c1ccc(C)cc1 33992235 FHMQHCLTSCTWHQ-VIFPVBQESA-N 178.231 2.272 0 50 AEAA O=Cc1c[nH]c2cnc(Cl)cc12 44185461 DFZXAWKVLLHTLG-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro COc1nc(C(F)(F)F)ccc1F 205321823 TXEUZUJOAACGTL-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC(C)(C)OC(=O)N[C@H]1CC12CCC2 238177940 QVFURYRVRJIKNV-QMMMGPOBSA-N 197.278 2.454 0 50 AEAA CCCNC(=O)Cc1ccc(C)cc1 6310994 CRVUAOBAOZVNOL-UHFFFAOYSA-N 191.274 2.064 0 50 AEAA c1ccc(Nc2ncccn2)cc1 6665770 XGXNTJHZPBRBHJ-UHFFFAOYSA-N 171.203 2.220 0 50 AEAA in-vitro CCCNc1ccc(F)cc1N 20135456 ZRKLXAJXEPZWCU-UHFFFAOYSA-N 168.215 2.230 0 50 AEAA CCCc1cc(Cl)nc(C)n1 20135889 FEGACAXTXUGYEK-UHFFFAOYSA-N 170.643 2.391 0 50 AEAA in-vitro O=C(O)c1ccc(F)c(F)c1Cl 34076286 OXEOUORGNJUNFN-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro Cc1cccc(Br)c1O 38234713 YXZPTVOCJLCMRO-UHFFFAOYSA-N 187.036 2.463 0 50 AEAA in-vitro Cc1coc2ccc(F)cc2c1=O 75881994 ZHQXZZDVRZCUKZ-UHFFFAOYSA-N 178.162 2.241 0 50 AEAA in-vitro CC1=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 104283390 KZJASHFNNVIPCM-QEYWKRMJSA-N 132.206 2.385 0 50 AEAA Cc1ccc2c(c1)C[C@@](C)(CO)C2 113380432 UWSPWQQZFOSTHS-LBPRGKRZSA-N 176.259 2.092 0 50 AEAA COC1=N[C@]2(C)C[C@@H]2C=CC=C1C 254396889 GYQAYTWQPLZJES-GXSJLCMTSA-N 177.247 2.326 0 50 AEAA COC(=O)c1sccc1C1CC1 259606274 DGJWYQCIKIHFRC-UHFFFAOYSA-N 182.244 2.412 0 50 AEAA C[C@@H]1CN[C@@H]2CCCC[C@H]2C1 306194440 GIYKGPCCXLXYND-LPEHRKFASA-N 153.269 2.175 0 50 AEAA c1cncc(-c2cccnc2)c1 262514 OFDVABAUFQJWEZ-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro CN(C)Cc1c[nH]c2cc(F)ccc12 402908 PAAOUYLDLVHKKR-UHFFFAOYSA-N 192.237 2.369 0 50 AEAA in-vitro COc1ccc(C(F)(F)F)nc1 16159704 MRHJZBSCOLVMGA-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA in-vitro CC(=O)N[C@@H](C)c1ccc(F)cc1 27644911 IDQNNPJLBVGCLN-ZETCQYMHSA-N 181.210 2.023 0 50 AEAA Cc1nc(Cl)ncc1Cl 59268666 NQQBBTQLATUFBF-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro C[C@@H]1CCc2cccc(C(=O)O)c2N1 70641663 XVUIDKYQOULPKJ-SSDOTTSWSA-N 191.230 2.131 0 50 AEAA in-vitro CN[C@@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 100052205 IMYZQPCYWPFTAG-QXEWZRGKSA-N 167.296 2.421 0 50 AEAA fda N=c1ccccn1Cc1ccccc1 100054325 DBQGYLFXAFJYBW-UHFFFAOYSA-N 184.242 2.016 0 50 AEAA in-vitro Cc1cc(Cl)cc2c1CNCC2 235794538 QNOPUXZYUMXMTC-UHFFFAOYSA-N 181.666 2.294 0 50 AEAA Nc1ccccc1Cc1ccccc1N 339073 OHKOAJUTRVTYSW-UHFFFAOYSA-N 198.269 2.442 0 50 AEAA CC[C@H]1CC[C@@]2(CCCO2)O1 2386387 DCWKALWZHORJAO-DTWKUNHWSA-N 156.225 2.082 0 50 AEAA in-vitro CCOc1ccc(F)c(F)c1 2567870 DZIMITACCINBLU-UHFFFAOYSA-N 158.147 2.364 0 50 AEAA in-vitro Cc1cccc2c1c(C=O)cn2C 21953362 QGFBNIAKXKURCE-UHFFFAOYSA-N 173.215 2.299 0 50 AEAA in-vitro O=Cc1cc2ccncc2s1 30677829 WVSKUUMKOLSXHM-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro NCc1c(F)cccc1C(F)(F)F 54967514 FCYVKQRWNQRCFE-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro Cc1cc(Cl)cc(C=O)c1N 59058537 AHJCJCBRHZCQQG-UHFFFAOYSA-N 169.611 2.043 0 50 AEAA C[C@H]1CC=C(O)CC1 113261828 RMGKOJUDMGZJJG-LURJTMIESA-N 112.172 2.248 0 50 AEAA OCc1ccccc1-c1ccncc1 113914790 KAEJKZZPHZFUGJ-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA COc1cc(F)c(C=O)c(Cl)c1 116233021 FBZHEJHXIVNSKM-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA CC1(C)CCC[C@H]2CNCC[C@H]21 225147846 JNHARZXWGWTSDT-VHSXEESVSA-N 167.296 2.422 0 50 AEAA Nc1cc2ccccc2cc1N 134238 XTBLDMQMUSHDEN-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA in-vitro Nc1cccc2c1C(=O)c1ccccc1-2 134469 KSEPMOMKAQKOSM-UHFFFAOYSA-N 195.221 2.480 0 50 AEAA Cc1cccc2c3c([nH]c12)CCNC3 4954502 SEIGTDMBJJWKGU-UHFFFAOYSA-N 186.258 2.122 0 50 AEAA biogenic,in-vitro O=c1[nH]ccc2cc(Cl)ccc12 33358963 AVLGVJHAZWURPZ-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro C[C@@H]1Oc2cc(Cl)ccc2NC1=O 84769876 UQOIDFOXHKZWQV-YFKPBYRVSA-N 197.621 2.059 0 50 AEAA Cc1nc(Cl)c2cc(C)[nH]c2n1 201745517 CQRHTSFHCJFYEX-UHFFFAOYSA-N 181.626 2.228 0 50 AEAA in-vitro CCCCOc1ccc(O)c(F)n1 261493624 GBNNVUUWJFFFBX-UHFFFAOYSA-N 185.198 2.105 0 50 AEAA O=C(NC1CCCCC1)c1ccco1 68799 ZNKRDBKFXUILGT-UHFFFAOYSA-N 193.246 2.342 0 50 AEAA CCCS(=O)(=O)c1ccc(C)cc1 339239 UUWYUBKTWPLKKD-UHFFFAOYSA-N 198.287 2.179 0 50 AEAA CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O 968128 IAIHUHQCLTYTSF-OYNCUSHFSA-N 154.253 2.194 0 50 AEAA endogenous,in-man CCCCOC(=O)[C@@]12CCCC[C@H]1O2 1598521 QRTSHBQBKCWJGF-MWLCHTKSSA-N 198.262 2.041 0 50 AEAA Cc1ccc(-c2cc[nH]n2)cc1 4243617 VOMXXXBTALQTAK-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro C/C=C\c1ccc(OC)c(N)c1 4517771 PZIDOSMYTMUSKG-ARJAWSKDSA-N 163.220 2.311 0 50 AEAA C[C@H]1CCCN(Cc2cccnc2)C1 23281370 JMPSDJQPJOLPOA-NSHDSACASA-N 190.290 2.314 0 50 AEAA CNc1cccc(F)c1F 36533405 ZULZSZSNTGKQDZ-UHFFFAOYSA-N 143.136 2.007 0 50 AEAA Cc1nc(Cl)c2occc2n1 64033915 MPVLBSMISKCDFA-UHFFFAOYSA-N 168.583 2.185 0 50 AEAA in-vitro Cc1ccc2cccnc2c1N 1389802 LOVKAXWPSDVFJO-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro OCc1c(F)cc(Cl)cc1F 2384127 OJCKRUXYQDIIES-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA Oc1cccc(F)c1Br 2524482 LMFRSLRJXLATRL-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA CC[C@@H](C(=O)O)c1ccc(OC)cc1 12357203 SHXBXUJGKPPUOS-SNVBAGLBSA-N 194.230 2.273 0 50 AEAA in-vitro N[C@H]1CCCC[C@H]1Oc1ccccc1 19280103 BGJCAFDTQVYZEX-NWDGAFQWSA-N 191.274 2.335 0 50 AEAA in-vitro Nc1nc2cccc(F)c2s1 45237961 YWMZTMFZBAXQSS-UHFFFAOYSA-N 168.196 2.018 0 50 AEAA in-vitro CC(C)(C)c1nnnc2ccccc12 144263165 BYTWCKIUFONGTG-UHFFFAOYSA-N 187.246 2.322 0 50 AEAA S=c1[nH]cc2sccn12 147904088 ZTSFFTMBGNWYBL-UHFFFAOYSA-N 156.235 2.058 0 50 AEAA CC(F)(F)c1csc(C=O)n1 214144638 ZWQMSAWZPWOZGO-UHFFFAOYSA-N 177.175 2.067 0 50 AEAA CC[C@H](N)[C@@]1(O)CCC[C@@H](C)CC1 958528589 VTTBEXYOHQEXNO-OUAUKWLOSA-N 185.311 2.055 0 50 AEAA O=C(c1ccccc1)c1cccnc1 136687 RYMBAPVTUHZCNF-UHFFFAOYSA-N 183.210 2.313 0 50 AEAA in-vitro CC(=O)N(C)c1ccc(Cl)cc1 245140 LODSEQRXZMEKSP-UHFFFAOYSA-N 183.638 2.323 0 50 AEAA Cc1cc(C(=O)O)c(C)s1 335269 XBLLEMNSMZZDRB-UHFFFAOYSA-N 156.206 2.063 0 50 AEAA in-vitro CC(C)(Cc1ccccc1)C(=O)O 337873 BQHWATVEWGHHHF-UHFFFAOYSA-N 178.231 2.340 0 50 AEAA in-vitro Fc1cccc(Cl)c1 388391 VZHJIJZEOCBKRA-UHFFFAOYSA-N 130.549 2.479 0 50 AEAA CCOC(=O)CC(=O)C1CCCCC1 1680558 ASYASKBLHYSMEG-UHFFFAOYSA-N 198.262 2.089 0 50 AEAA Cc1cc(C)c(CN)cc1C 1692483 PDHGIVRQQZJDAA-UHFFFAOYSA-N 149.237 2.071 0 50 AEAA O=C1CCCCC[C@]2(O)CCCC[C@H]12 1721901 HNJAYISDTLYHBO-PWSUYJOCSA-N 196.290 2.441 0 50 AEAA NCCSC1CCCCC1 1733124 MDNQNAWXAWNTFN-UHFFFAOYSA-N 159.298 2.011 0 50 AEAA in-vitro C[C@H]1Cc2ccccc2N1C 2172635 ZDOWGOCJXFRDOM-QMMMGPOBSA-N 147.221 2.067 0 50 AEAA CC(=O)C[C@H](C)C(F)(F)F 2172945 HKQSMEFTQUDYKY-BYPYZUCNSA-N 154.131 2.164 0 50 AEAA CC[C@]1(C)[C@@H]2OC(=O)[C@H]3C=CCC[C@]321 5924094 WHNUXUAEXHHXPK-KLHWPWHYSA-N 192.258 2.294 0 50 AEAA Cc1oc(-c2ccccc2)nc1C=O 12370179 JEXONSMPSXTJFF-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA in-vitro O=C(O)c1conc1-c1ccccc1 39119939 SZKVGVRLYVFVFP-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro Fc1cc(F)nc(C(F)(F)F)c1 238601623 FIFHTYURBAJKOO-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA O=C(O)[C@@H](F)C1CCC(F)(F)CC1 575519567 MTKZTSGXSGPHSW-LURJTMIESA-N 196.168 2.235 0 50 AEAA Nc1cc(Cl)c2c(c1)OCCCO2 1535645684 SGTYHNSYWLTNEW-UHFFFAOYSA-N 199.637 2.084 0 50 AEAA O=C(O)c1ccc(Cl)nc1Cl 403232 AJPKQSSFYHPYMH-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro NCC1(c2ccccc2)CCCC1 984833 SJWOFBVBNFLWLP-UHFFFAOYSA-N 175.275 2.457 0 50 AEAA in-vivo O=Cc1ccc2cc(F)ccc2n1 1526696 JDQMJKKGPXPPOJ-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA in-vitro CCCCC[C@@H](C)C(=O)O 2039799 NKBWMBRPILTCRD-SSDOTTSWSA-N 144.214 2.287 0 50 AEAA endogenous,in-man c1csc(-c2cc[nH]n2)c1 3884497 TVNDPZYOQCCHTJ-UHFFFAOYSA-N 150.206 2.138 0 50 AEAA in-vitro C[C@@H]1Oc2ccc(Cl)cc2NC1=O 4099548 MGOCBXKZDZRPMK-YFKPBYRVSA-N 197.621 2.059 0 50 AEAA in-vitro O=Cc1c[nH]c2nccc(Cl)c12 19046152 DYWWVLQMUUZZRJ-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro C[C@H](c1ccsc1)n1nccc1N 50345080 SVVBXBVIVHNMGZ-SSDOTTSWSA-N 193.275 2.136 0 50 AEAA Cc1c(N)ccc(Cl)c1[N+](=O)[O-] 117748782 UKTHQISDMJUSCB-UHFFFAOYSA-N 186.598 2.139 0 50 AEAA Cc1cc(=O)oc2cc(S)ccc12 156934 BYDNGJQDDNBAHI-UHFFFAOYSA-N 192.239 2.390 0 50 AEAA in-vitro Nc1ccc(F)c(C(F)(F)F)c1 164786 PGFQDLOMDIBAPY-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro CC(=O)c1c(C)[nH]c(C)c1C 296261 XVBRWTVSTZYJIB-UHFFFAOYSA-N 151.209 2.143 0 50 AEAA in-vitro COc1ccccc1Cl 388385 QGRPVMLBTFGQDQ-UHFFFAOYSA-N 142.585 2.349 0 50 AEAA in-vitro CC(=O)Oc1cc(C)cc(C)c1 390974 WALHBGQQZIDBOO-UHFFFAOYSA-N 164.204 2.229 0 50 AEAA Cc1cccc(F)c1F 2382174 ZNEHIDGAPGVZSA-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro Cc1cc2ccc(O)cc2[nH]1 16698016 JKIGVFLHAJUPCP-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA in-vitro OCCSCc1cccc(F)c1 19094305 WPHAPQOGPSLSLL-UHFFFAOYSA-N 186.251 2.051 0 50 AEAA in-vitro CCOc1ccc(C)c(C=O)c1 220440600 YQWRIQQXCVOGNM-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA C[C@H]1CCC(=O)C[C@H]1N1CCCCC1 725362991 XWGVPOQXZZETGY-CMPLNLGQSA-N 195.306 2.230 0 50 AEAA CCOc1cccc(CCC(=O)O)c1 1606138 GAMHAASXRNFGCJ-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro OCc1cc(F)ccc1C(F)(F)F 2560180 AGVUJWYLCSOJDS-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro COc1ccc2c(c1)C(=O)CCC2 4521666 GABLTKRIYDNDIN-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA in-vitro Brc1cccc2c1CNC2 34368321 AMXFGLZWKBYNGE-UHFFFAOYSA-N 198.063 2.052 0 50 AEAA in-vitro CCOc1cc(Cl)cnc1OC 65337497 BLNYKLDTGCZLRJ-UHFFFAOYSA-N 187.626 2.142 0 50 AEAA in-vitro Clc1ccc(-c2ncon2)cc1 144407 XDZADIVBLSTIBJ-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA in-vitro CN(C)CCN(C)CC1CCCCC1 23281711 DEDCTVPEOSSSRL-UHFFFAOYSA-N 198.354 2.060 0 50 AEAA CC(C)C[C@H]1NCCn2cccc21 32500395 JZVMQAJHQGTWPA-SNVBAGLBSA-N 178.279 2.179 0 50 AEAA COc1cccc([C@H](C)N(C)C)c1 34402091 KFKCIWQNLGOHOA-VIFPVBQESA-N 179.263 2.318 0 50 AEAA O=C(O)C[C@H]1N=Nc2ccccc21 74938123 FBSYJAMLGCFWEL-MRVPVSSYSA-N 176.175 2.300 0 50 AEAA OC12C([C@H]3CC[C@H]1C3)[C@H]1CC[C@H]2C1 101037639 WNXBMIWAJUGGSN-JCPPKONASA-N 178.275 2.194 0 50 AEAA CC[C@H](OCCO)c1ccccc1 196650452 GTHAMPAEWGJKFV-NSHDSACASA-N 180.247 2.147 0 50 AEAA C=CC(=O)N1CCC2(CCCCC2)C1 307007219 GEBCWYNGEPOIFC-UHFFFAOYSA-N 193.290 2.355 0 50 AEAA C=CC(=O)N[C@@H](C)C1CCC(F)CC1 952885096 YROASWYIMBHPHG-IDKOKCKLSA-N 199.269 2.205 0 50 AEAA CC[C@H](N)[C@]1(O)CCCC[C@H]1CC 958528471 UAGHDDIVMAXNCH-VWYCJHECSA-N 185.311 2.055 0 50 AEAA Cc1c(C=O)ccc2c1CCC2 1857779219 HTGFRRIQCUMPEX-UHFFFAOYSA-N 160.216 2.296 0 50 AEAA O=Cc1ccc(OC(F)F)cc1 167174 ZWCXOJYJJINQGU-UHFFFAOYSA-N 172.130 2.101 0 50 AEAA in-vitro CC(C)(O)CCc1ccc(O)cc1 393716 BGHHDJUQYBAXSB-UHFFFAOYSA-N 180.247 2.096 0 50 AEAA in-vitro Cc1ccc(Br)nc1 409192 YWNJQQNBJQUKME-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro Cc1coc2c1C(=O)C[C@H](C)C2 899458 SMUXTLISYBPIAU-LURJTMIESA-N 164.204 2.353 0 50 AEAA in-vitro Cc1ccsc1/C=C/C(=O)O 1399131 AUFDGOVNVKDTEB-NSCUHMNNSA-N 168.217 2.154 0 50 AEAA in-vitro O=C(O)C1C2CC3CC(C2)CC1C3 1733115 UNGMXQVELCJRIH-UHFFFAOYSA-N 180.247 2.143 0 50 AEAA in-vitro COc1ccc(C(C)=O)cc1C 2030917 SRPCRBVBOIYYHS-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA in-vitro C1CC[C@@H](C2CCCC2)NC1 2582627 IXTALOBLEDXRNT-JTQLQIEISA-N 153.269 2.319 0 50 AEAA in-vitro CC1(C)CO[C@@H](c2ccccc2)CN1 4748479 KJUOROGOOZJYAI-LLVKDONJSA-N 191.274 2.126 0 50 AEAA in-vitro CCNC1C2CC3CC(C2)CC1C3 5125595 LBUOWFRNFOQBRE-UHFFFAOYSA-N 179.307 2.421 0 50 AEAA in-vitro C[S@](=O)c1ccc(Cl)cc1 5758128 UBDUBBTYCRJUHW-SNVBAGLBSA-N 174.652 2.077 0 50 AEAA c1ccc(-c2cccnc2)nc1 13377152 VEKIYFGCEAJDDT-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro CCN(CC)c1ccc(C=O)cc1F 20078913 ZHHVPRUEBWLGCP-UHFFFAOYSA-N 195.237 2.484 0 50 AEAA in-vitro O=C(O)c1cnc2ccc(F)cc2c1 26506800 WZTBLZIAYMSIOJ-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro c1ccc(-c2cocn2)cc1 32188738 NTFMLYSGIKHECT-UHFFFAOYSA-N 145.161 2.342 0 50 AEAA in-vitro Clc1ccnc2cnccc12 72267050 UQVRJQIPHNERBR-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA FCCN1CC[C@H]2CCCC[C@H]2C1 306527128 WNXJNCJAXAIZOB-MNOVXSKESA-N 185.286 2.468 0 50 AEAA O=C(O)c1ccc(-n2cccc2)cc1 159033 NLSIIPKSANRIGS-UHFFFAOYSA-N 187.198 2.176 0 50 AEAA in-vitro Cc1cc(NC(=O)OC(C)(C)C)no1 34619047 ZDQNLVVSJSRECT-UHFFFAOYSA-N 198.222 2.330 0 50 AEAA in-vitro CCCC1(C(N)=O)CCCCC1 71773390 MDMNJOHSJTTXOX-UHFFFAOYSA-N 169.268 2.222 0 50 AEAA COC(=O)c1ccc2c(C)c[nH]c2c1 72194626 DYUBOSKPVMRVDM-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro Nc1cccnc1NC1CCCCC1 95875841 QXLDNORQKZJMBV-UHFFFAOYSA-N 191.278 2.408 0 50 AEAA O=C(O)CCc1c[nH]c2ccccc12 7700 GOLXRNDWAUTYKT-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA endogenous,in-man COC(=O)c1ccc(C)c(Cl)c1 153308 KTFQDZCNPGFKAH-UHFFFAOYSA-N 184.622 2.435 0 50 AEAA in-vitro Cc1cc(Cl)cc(C)n1 331917 SXCXPXVEOPFPOH-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA in-vitro CC(=O)c1cnn(-c2ccccc2)c1 340729 ZZLLGMSBHKIMHK-UHFFFAOYSA-N 186.214 2.075 0 50 AEAA in-vitro CCOC(=O)/C=C/c1ccc(F)cc1 1624850 UNAXNPTZJKKUGO-VMPITWQZSA-N 194.205 2.402 0 50 AEAA in-vitro c1ccc2c(c1)CCC2 1680824 PQNFLJBBNBOBRQ-UHFFFAOYSA-N 118.179 2.175 0 50 AEAA biogenic,in-man O=C(c1ccccc1)C(F)F 1708231 OLYKCPDTXVZOQF-UHFFFAOYSA-N 156.131 2.134 0 50 AEAA in-vitro Cn1c(-c2ccccc2)n[nH]c1=S 18172925 XGLHJEZLNGXEAZ-UHFFFAOYSA-N 191.259 2.145 0 50 AEAA in-vitro O=C(O)/C=C\c1ccc(F)cc1F 32222518 PQDXPFJQTKGTFP-RQOWECAXSA-N 184.141 2.063 0 50 AEAA CC[C@@]1(C)NC(=O)C2=C(CCCC2)O1 170626083 BUGYMCUEEBAWHJ-NSHDSACASA-N 195.262 2.087 0 50 AEAA Nc1nc2c(F)cc(F)cc2s1 167329 DDKKXSCVPKDRRS-UHFFFAOYSA-N 186.186 2.157 0 50 AEAA in-vitro Cc1ccc(C)c(NC(=O)N(C)C)c1 396524 BWBYEJVXSORQGI-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA CCC(=O)[C@@H]1CCOC(C)(C)C1 501466 GZZHAALQRNEDQO-MRVPVSSYSA-N 170.252 2.171 0 50 AEAA in-vitro CC(=O)c1ccc(N)c(Cl)c1 1437422 VGVXDPRCTIRHOO-UHFFFAOYSA-N 169.611 2.125 0 50 AEAA in-vitro Clc1ncc(Cl)c(Cl)n1 1672144 GIKMWFAAEIACRF-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA in-vitro CC[C@H](C)C[C@@H](O)CC 2164132 SECKOSOTZOBWEI-YUMQZZPRSA-N 130.231 2.194 0 50 AEAA in-vitro OCc1c(F)cc(Cl)c(F)c1F 2243335 ZHKDUZIFNFQCPE-UHFFFAOYSA-N 196.555 2.250 0 50 AEAA in-vitro Cc1nc(-c2cccnc2Cl)no1 6658095 LWQSNCGDPVXPFW-UHFFFAOYSA-N 195.609 2.093 0 50 AEAA O=C(O)c1cnc2c(F)cccc2c1 26475167 QKUIXNPZATTWNU-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro CCCc1nc(C)sc1C(=O)O 34336854 JQGAMXWLIJEQOK-UHFFFAOYSA-N 185.248 2.102 0 50 AEAA COc1cc(C)nc(Cl)c1 84234184 CKICKGNFHKNNGD-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA CC1(C)CCCc2sc(N)nc21 86841718 QPCCZQZWCFTCOU-UHFFFAOYSA-N 182.292 2.339 0 50 AEAA in-vitro Cc1cccc([C@H]2NCCS2)c1 97922855 XGRWDOHURTVHMY-JTQLQIEISA-N 179.288 2.330 0 50 AEAA CC(=O)[C@H]1CCC(F)(F)C1 116798887 ULCPHYUACJRMIJ-LURJTMIESA-N 148.152 2.011 0 50 AEAA in-vitro C[C@@H]1Cc2nc(Cl)ncc2[C@@H](C)O1 307616039 PHJLQMIFQFNHPN-PHDIDXHHSA-N 198.653 2.152 0 50 AEAA c1ccc2scnc2c1 19726 IOJUPLGTWVMSFF-UHFFFAOYSA-N 135.191 2.296 0 50 AEAA endogenous,in-man C[C@H](N)Cc1cc2ccccc2o1 1684591 QGLBWEFCBFEAPH-QMMMGPOBSA-N 175.231 2.323 0 50 AEAA in-vitro Cc1nc2ccc(C(=O)O)cc2s1 1690268 SWCQGCDTPJOMFY-UHFFFAOYSA-N 193.227 2.303 0 50 AEAA in-vitro NC(=O)c1ccc(-c2ccccc2)cc1 2566182 LUQVCHRDAGWYMG-UHFFFAOYSA-N 197.237 2.453 0 50 AEAA in-vitro CC(=O)c1cc2c(cc1O)CCCC2 57218603 LNZONKXKXBWZDQ-UHFFFAOYSA-N 190.242 2.474 0 50 AEAA in-vitro COC(=O)c1cc(F)c(C)c(F)c1 98213423 KUUVAYQWIPWVJK-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA in-vitro C1=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 100018913 HECLRDQVFMWTQS-AXTSPUMRSA-N 132.206 2.385 0 50 AEAA in-vitro C[C@H]1Oc2ccccc2N=C1N(C)C 102194930 VKJLBIBWTGZJGZ-MRVPVSSYSA-N 190.246 2.059 0 50 AEAA C[Si](C)/C=C/Cl 195808709 RABBDIBWJVOAPB-ONEGZZNKSA-N 119.647 2.033 0 50 AEAA Clc1cnc2occc2c1 238559355 ISWBXSRCEYXCTK-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA C[C@@H]1Oc2ccc(C=O)cc2[C@H]1C 950757438 CYRJABLGGCXXSD-YUMQZZPRSA-N 176.215 2.384 0 50 AEAA Cc1cc(C)c(C(=O)O)cc1C 368526 QENJZWZWAWWESF-UHFFFAOYSA-N 164.204 2.310 0 50 AEAA in-vitro Cc1ccc(O)cc1Cl 407449 VQZRLBWPEHFGCD-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro COc1c(N)cc(C(C)(C)C)cc1N 2509886 SDOPSILBEXNRPI-UHFFFAOYSA-N 194.278 2.157 0 50 AEAA Clc1nnc(-c2ccccc2)o1 3199240 QSGNNXKJPIMRPO-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA O[C@H](Cc1ccccn1)c1ccccc1 11535829 NPVKVVBMSCQGAS-CYBMUJFWSA-N 199.253 2.358 0 50 AEAA Cc1cc(C)cc(-c2c[nH]nc2N)c1 12404920 OPLMGKYYLMMWST-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA in-vitro CC(C)c1noc([C@@H]2CCCCN2)n1 19089637 QSFLIDKBFXPPIK-QMMMGPOBSA-N 195.266 2.008 0 50 AEAA in-vitro CCCCC(F)(F)C(=O)OCC 31829500 XTUTXYBGTIFZFQ-UHFFFAOYSA-N 180.194 2.375 0 50 AEAA in-vitro Oc1ccccc1OCC(F)(F)F 36896819 VDWGLBLCECKXRU-UHFFFAOYSA-N 192.136 2.333 0 50 AEAA in-vitro ClC1(Cl)[C@H]2CCCCO[C@H]21 43214652 QTLJITRFMRCOFC-NTSWFWBYSA-N 181.062 2.359 0 50 AEAA CN1[C@H](C(C)(C)C)OCC1(C)C 71773337 SQHFTLCBKHQWQE-QMMMGPOBSA-N 171.284 2.099 0 50 AEAA CC1(C)C[C@@H](O)c2cccc(F)c2O1 84150004 BYVNPWSLBLHJKM-SECBINFHSA-N 196.221 2.420 0 50 AEAA CC[S@@](=N)(=O)c1ccccc1 88462767 AQERBDXVCFTGGY-LLVKDONJSA-N 169.249 2.112 0 50 AEAA OCc1ccccc1C(F)F 97437900 XVOXXNDVURWTMO-UHFFFAOYSA-N 158.147 2.117 0 50 AEAA in-vitro O=C1Nc2cc(Cl)ccc2CO1 214358793 IPSHCFHBJHUIPH-UHFFFAOYSA-N 183.594 2.402 0 50 AEAA Cc1cc(C(=O)O)ncc1C(F)F 238531971 UPOUDFIJFPHRAN-UHFFFAOYSA-N 187.145 2.026 0 50 AEAA O=C(O)[C@@H]1CCC[C@@H]2C[C@H]2CC1 536953095 UBZUPTPVECHPTR-IWSPIJDZSA-N 168.236 2.287 0 50 AEAA C=CC(=O)N[C@@H]1[C@@H](C)CCC[C@H]1C 1120458759 AHJXAAXXSCACPA-JZYVYDRUSA-N 181.279 2.113 0 50 AEAA CC(=O)Sc1ccccc1C(=O)O 1681258 HIHUAMSKWMGUNW-UHFFFAOYSA-N 196.227 2.023 0 50 AEAA Cc1cc(F)cc(C)c1C=O 2509687 RXQBKDVANYJVPW-UHFFFAOYSA-N 152.168 2.255 0 50 AEAA in-vitro Cc1cnccc1C1CC1 8701034 WUFKGNCUFGIEGT-UHFFFAOYSA-N 133.194 2.267 0 50 AEAA COc1cc(F)c([C@@H](C)O)c(F)c1 40241077 NODBXQQEAUSBBE-RXMQYKEDSA-N 188.173 2.027 0 50 AEAA in-vitro CC(=O)c1ccc(O)c2c1CCC2 141707509 PFTUFNNONHACBX-UHFFFAOYSA-N 176.215 2.084 0 50 AEAA Fc1cc(Cl)cc2c1CNCC2 238593150 SVZJTBYTBLRAAA-UHFFFAOYSA-N 185.629 2.125 0 50 AEAA NC[C@@H]1CCCC(F)(F)CC1 306708685 LBVLGUBLMDSXJD-SSDOTTSWSA-N 163.211 2.161 0 50 AEAA CC(=O)[C@@H]1COc2c(C)cccc2C1 675063469 FSENJJBQSISMAF-NSHDSACASA-N 190.242 2.135 0 50 AEAA Cc1cc(C)c(CC(=O)O)c(C)c1 166097 CQWMQAKKAHTCSC-UHFFFAOYSA-N 178.231 2.239 0 50 AEAA in-vitro CCC[C@H](NC(N)=O)c1ccccc1 438207 YZVVKQXHKDSVEB-JTQLQIEISA-N 192.262 2.196 0 50 AEAA c1ccc(C2CCNCC2)cc1 1575604 UTBULQCHEUWJNV-UHFFFAOYSA-N 161.248 2.154 0 50 AEAA in-vitro CC(C)c1ccccc1OCCN 2058309 HGULZMCXEYYSSI-UHFFFAOYSA-N 179.263 2.148 0 50 AEAA in-vitro CCc1nc2cc(N)ccc2n1CC 6678478 MJDXJHDSARIXRY-UHFFFAOYSA-N 189.262 2.201 0 50 AEAA O[C@H](c1cccc(F)c1)C(F)(F)F 43367794 VFXAHGNGZGBILK-SSDOTTSWSA-N 194.127 2.421 0 50 AEAA in-vitro CC1(C)CCc2cc(Cl)nnc21 86865655 TZIYEYCBBSLOTC-UHFFFAOYSA-N 182.654 2.354 0 50 AEAA Cc1nc(Cl)c2c(C)c[nH]c2n1 88189826 VQPDWWNXBVNJDK-UHFFFAOYSA-N 181.626 2.228 0 50 AEAA CC1(C)CC(=O)Nc2c(F)cccc21 95496137 QXQVWZSZFKWXFW-UHFFFAOYSA-N 193.221 2.446 0 50 AEAA CC(=N)N(C)Cc1ccc(Cl)nc1 141747055 JHZWQGRBAHJYIZ-UHFFFAOYSA-N 197.669 2.164 0 50 AEAA COc1ccc2c(c1O)CCCC2 168051152 CLUYDVGOXGRPOS-UHFFFAOYSA-N 178.231 2.280 0 50 AEAA Cc1cc(N)ccc1C1CCNCC1 224832517 MZVDHNXZVIGXLU-UHFFFAOYSA-N 190.290 2.044 0 50 AEAA in-vitro C1C[C@@H]2C[C@@H]3N=N[C@@H]2C[C@H]13 253588563 HUJSXICBJBUABX-KVFPUHGPSA-N 136.198 2.009 0 50 AEAA NCc1ccc(F)c(C(F)(F)F)c1 156205 HZDVQEUISWBXPV-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro CC1(C)[C@@H](O)[C@@]2(C)CC[C@@H]1C2 1081099 IAIHUHQCLTYTSF-MRTMQBJTSA-N 154.253 2.194 0 50 AEAA endogenous,in-man CC[C@H](C)[C@H](O)C(C)C 1609568 UCRQJBCLZKHOGX-JGVFFNPUSA-N 130.231 2.049 0 50 AEAA CCC(C)C 1709041 QWTDNUCVQCZILF-UHFFFAOYSA-N 72.151 2.052 0 50 AEAA biogenic,in-vitro Oc1ccccc1N1CCCCC1 2169165 OXELIFPFCCGAJX-UHFFFAOYSA-N 177.247 2.383 0 50 AEAA in-vitro CCc1cccc(NC(C)=O)c1 2379727 GXGSTWDXNDGXCL-UHFFFAOYSA-N 163.220 2.207 0 50 AEAA Clc1cnccc1Br 2526750 CXXVUKYIBWZKHL-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro Cc1cccc2c(C[C@@H](C)N)c[nH]c12 6679765 ISJMGGZLKGIAFX-SECBINFHSA-N 188.274 2.366 0 50 AEAA C[C@@H]1CCCN(c2ccccc2)N1 18052595 LKXOGCXRDABXIA-SNVBAGLBSA-N 176.263 2.180 0 50 AEAA in-vitro CCCNC(=O)c1cc(F)ccc1F 23119843 OCXMIBPSRURZIR-UHFFFAOYSA-N 199.200 2.105 0 50 AEAA CC(C)(C)Oc1cccc(N)c1 33421348 FUVDLLWBPFIARM-UHFFFAOYSA-N 165.236 2.446 0 50 AEAA in-vitro CC(C)n1cc(Cl)cn1 41367893 SGJITOJTCHBHJE-UHFFFAOYSA-N 144.605 2.117 0 50 AEAA Cc1ncc(Cl)c(Cl)n1 85217593 BBOCHHGADKWQHT-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA COCc1ccc(O)c2ncccc12 60166 YNADRYIGLPRUCC-UHFFFAOYSA-N 189.214 2.087 0 50 AEAA biogenic CCCC(O)(CCC)C(=O)CC 393232 IUCTXTBKPSTCHD-UHFFFAOYSA-N 172.268 2.297 0 50 AEAA C[C@H](c1ccccc1)N(C)C 1586646 BVURNMLGDQYNAF-SECBINFHSA-N 149.237 2.309 0 50 AEAA endogenous,in-man O=Cc1cc(Cl)cnc1Cl 8729728 IJHUAOWEHGGIRB-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro OCc1cc2c(cn1)[nH]c1ccccc12 11535632 CPBYHTDUBNSBQM-UHFFFAOYSA-N 198.225 2.208 0 50 AEAA in-vitro O=Cc1n[nH]c2c(Cl)cccc12 14983555 XDIRYFSRHLGYFR-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro CC(=O)c1cc(CN(C)C)cs1 19088891 RNYMPSNBPLQKDF-UHFFFAOYSA-N 183.276 2.012 0 50 AEAA in-vitro CC(C)C[C@H](N)c1cccnc1 19091670 NQRGXEXMDFMIRL-JTQLQIEISA-N 164.252 2.128 0 50 AEAA in-vitro N[C@H](c1ccc(F)cc1)C(F)(F)F 19438359 FRDAKAYQSQLWRW-SSDOTTSWSA-N 193.143 2.388 0 50 AEAA in-vitro Nc1cc(OC(F)(F)F)ccc1F 34295777 HQUWXEXDIIWBBY-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA NCC1CCC2(CCC2)CC1 44137503 OPYDFKJFDKKDIO-UHFFFAOYSA-N 153.269 2.306 0 50 AEAA in-vitro Nc1cnc2cccc(Cl)c2c1 91692889 MMLDFEWZQNFPBR-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA O=[S@@]([C]1[CH][CH][CH][CH]1)c1ccccc1 100046465 VNHSIWBLASFSGI-ZDUSSCGKSA-N 189.259 2.157 0 50 AEAA Nc1cc([C@H]2C[C@H]3CC[C@H]2C3)no1 250770533 MXHKUGHWDGFEDP-FXQIFTODSA-N 178.235 2.160 0 50 AEAA CCCCOc1ccc(O)cc1C=O 261493478 BXKZSLKICWUNTQ-UHFFFAOYSA-N 194.230 2.384 0 50 AEAA NCc1ccc(-c2ccccn2)s1 158564 IGRYOGKSDSSQDE-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA in-vitro CC[C@@H](O)c1ccccc1OC 404146 VZYLWUFNOMSQSJ-SECBINFHSA-N 166.220 2.139 0 50 AEAA COc1c(C)cccc1[C@@H]1CCCN1 3732364 CRQMPBRKWTVVTJ-NSHDSACASA-N 191.274 2.428 0 50 AEAA in-vitro CN[C@H]1CCCc2ccccc21 4204789 JQEUPNKUYMHYPW-NSHDSACASA-N 161.248 2.283 0 50 AEAA in-vivo Cc1ccc(C)c(-c2cc(N)n[nH]2)c1 4234667 DOKNEPPEEBJNJR-UHFFFAOYSA-N 187.246 2.276 0 50 AEAA in-vitro CCc1ccc(-c2cc(N)n[nH]2)cc1 4234668 JTJUUTBMBCHAFR-UHFFFAOYSA-N 187.246 2.221 0 50 AEAA in-vitro C/C=C(/C)C(=O)OCC(C)C 5132507 XDEGQMQKHFPBEW-YVMONPNESA-N 156.225 2.152 0 50 AEAA endogenous,in-man CCc1cc(C)ccc1O 5688568 AVVVXUXMKWPKAJ-UHFFFAOYSA-N 136.194 2.263 0 50 AEAA endogenous,in-man O=C(O)/C=C\c1ccc(F)c(F)c1 31429747 HXBOHZQZTWAEHJ-RQOWECAXSA-N 184.141 2.063 0 50 AEAA CC/C=C\C[C@@H]1CCCC(=O)O1 33838445 XPPALVZZCMPTIV-ZBJFTSOASA-N 168.236 2.438 0 50 AEAA Fc1ccc(C(F)(F)F)c(F)n1 39192907 XQOSKGHWFHZLCZ-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA in-vitro Fc1ccc(F)c(S)c1F 40571846 MLVOAQKRZBBUPB-UHFFFAOYSA-N 164.151 2.393 0 50 AEAA COC(=O)c1ccc(F)c2cc[nH]c12 44184850 HEQXLRSGYSDTAZ-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro O=C1CCc2cc(O)cc(Cl)c21 86005679 KDRCVDSYTJRFMF-UHFFFAOYSA-N 182.606 2.175 0 50 AEAA C[C@@H](COc1ccccc1)N(C)C 96026482 UVARNCGICWIMLT-JTQLQIEISA-N 179.263 2.016 0 50 AEAA CC(C)=C[C@@H]1C[C@H]2C[C@@H]2C1=O 101042764 BQQHXKCKJZJHLC-YIZRAAEISA-N 150.221 2.178 0 50 AEAA C1C[C@H]2[C@@H]3[C@@H]1[C@H]1CC[C@H]2[C@@H]31 253588673 NUFMNRYWZHLLTD-DAORTFEHSA-N 134.222 2.298 0 50 AEAA C[C@@H]1N[C@@H](C2CCCCC2)CC[C@@H]1N 757208796 DLASZBMEONVKQS-ZMLRMANQSA-N 196.338 2.035 0 50 AEAA OCC1CCc2ccccc2CC1 1772717934 LASAPKPPTONGIY-UHFFFAOYSA-N 176.259 2.174 0 50 AEAA CCC(=O)Nc1cccc(C)c1 374853 FIOWEZQZBCNAMQ-UHFFFAOYSA-N 163.220 2.344 0 50 AEAA CCOC(=O)Cc1ccc(Cl)cc1 397406 UTWBWFXECVFDPZ-UHFFFAOYSA-N 198.649 2.446 0 50 AEAA in-vitro CCCc1ccc(O)c(OC)c1 494255 PXIKRTCSSLJURC-UHFFFAOYSA-N 166.220 2.353 0 50 AEAA endogenous,in-man Cc1ccc(O)c2c1CCC2 2555753 XHMLXYGITDAGDN-UHFFFAOYSA-N 148.205 2.189 0 50 AEAA in-vitro CC(=O)CCC(=O)c1ccccc1 2575259 RBLXWIPBPPVLPU-UHFFFAOYSA-N 176.215 2.239 0 50 AEAA Oc1cccc(CNC2CCCC2)c1 19883630 DPPADEWVFLHDBN-UHFFFAOYSA-N 191.274 2.424 0 50 AEAA Cc1cc(CCC(=O)O)cc(C)c1O 20424093 ZDRQAOYVLZNSRC-UHFFFAOYSA-N 194.230 2.026 0 50 AEAA in-vitro CCc1ccc(Br)nc1 44120537 MVXBQGHDMSEOGX-UHFFFAOYSA-N 186.052 2.407 0 50 AEAA in-vitro C[C@H](COc1ccccc1)N(C)C 96026483 UVARNCGICWIMLT-SNVBAGLBSA-N 179.263 2.016 0 50 AEAA Clc1cc2c(s1)CCNC2 203904958 GDOVYGFMYALPEF-UHFFFAOYSA-N 173.668 2.047 0 50 AEAA CC1(C)CNc2cc(Cl)cnc21 224296554 RHOHHICSZNIMKP-UHFFFAOYSA-N 182.654 2.438 0 50 AEAA Cc1cccc(C2CC2)c1CN 2325900916 NLYCIQWXQMWKPW-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA NNc1c(Cl)cccc1Cl 153194 IDTWYHVEGJBGPT-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro OCc1sccc1-n1cccc1 158969 SMSUHWYHSLZKHS-UHFFFAOYSA-N 179.244 2.031 0 50 AEAA in-vitro CNc1nnc(Cl)c2ccccc12 265060 IVEYGGNOVQXDER-UHFFFAOYSA-N 193.637 2.325 0 50 AEAA in-vitro CCN(CC)C(=O)c1ccccc1 394108 JLNGEXDJAQASHD-UHFFFAOYSA-N 177.247 2.169 0 50 AEAA in-vitro CCOc1ccccc1OCC 394528 QZYDOKBVZJLQCK-UHFFFAOYSA-N 166.220 2.484 0 50 AEAA in-vitro CCNC(=O)Nc1cc(C)cc(C)c1 397184 LOWWCNBMZDXYMJ-UHFFFAOYSA-N 192.262 2.445 0 50 AEAA CCOC(=O)c1ccc(N)c(Cl)c1 1437421 MFDTVONVIRHHBR-UHFFFAOYSA-N 199.637 2.099 0 50 AEAA in-vitro CCOc1ccccc1 1599383 DLRJIFUOBPOJNS-UHFFFAOYSA-N 122.167 2.085 0 50 AEAA in-vitro Cc1ccc(F)cc1 1648279 WRWPPGUCZBJXKX-UHFFFAOYSA-N 110.131 2.134 0 50 AEAA in-vitro OCc1cccc(C(F)(F)F)c1 1847545 BXEHKCUWIODEDE-UHFFFAOYSA-N 176.137 2.198 0 50 AEAA in-vitro CCCC[C@]1(O)CCOC(C)(C)C1 2109530 SHIPTBBPEMDPKD-NSHDSACASA-N 186.295 2.497 0 50 AEAA biogenic Cc1cc2cc(C(=O)O)ccc2[nH]1 9237190 STRAEOQKYFMDMG-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Brc1cc2[nH]ccc2cn1 14985684 IRXFHLHFJHIJTO-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro O=C(O)[C@@H]1CC12CCCCC2 19087899 MWCFUPYBGQILOY-ZETCQYMHSA-N 154.209 2.041 0 50 AEAA in-vitro COc1cccc(OC)c1Cl 35635777 UZVLJTGFCKYUBF-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA O=Cc1ccc2cccc(O)c2c1O 90669330 QBXCVGGCXRBENM-UHFFFAOYSA-N 188.182 2.064 0 50 AEAA C[C@H]1[C@@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C 138098339 YCJJWXPLEWSYFQ-XSPKLOCKSA-N 182.263 2.389 0 50 AEAA Oc1ccc(C2CC2)c(F)c1 156703410 MTSZULWLEJVFLR-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA Cc1cc(C(C)C)nc(S)n1 229925081 LJOUPNCZPBLKEI-UHFFFAOYSA-N 168.265 2.197 0 50 AEAA C[C@H]1[C@H](CN)C[C@H]2C[C@H]1C2(C)C 253612748 MUOITVAMHSVXLO-AATLWQCWSA-N 167.296 2.263 0 50 AEAA C[C@@H]1CC[C@H](N2C[C@@H](C)O[C@H](C)C2)C1 299872802 MGPMLZMMCLMBFL-KKOKHZNYSA-N 197.322 2.284 0 50 AEAA O=C(O)CSCc1ccccc1 138404 AWLVTQRRKPBQEQ-UHFFFAOYSA-N 182.244 2.004 0 50 AEAA Nc1cccc2cccc(N)c12 388487 YFOOEYJGMMJJLS-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA in-vitro O=Cc1c(Cl)cncc1Cl 2526529 RBFNWOINNIOZKR-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA C[C@@H](O)[C@H](C)c1ccccc1 3136966 KDNYCTPSPZHJQF-DTWKUNHWSA-N 150.221 2.171 0 50 AEAA Fc1ccccc1-c1cc[nH]n1 4348129 PZNGOFHHOGORBU-UHFFFAOYSA-N 162.167 2.216 0 50 AEAA CC[C@@H](N)c1cc(F)cc(F)c1 8698411 PFFDHDIEJYLKMD-SECBINFHSA-N 171.190 2.375 0 50 AEAA Cc1cc(C)c2c(c1)[C@@H](N)CCO2 11849007 KMICWNIEVDQIJO-JTQLQIEISA-N 177.247 2.086 0 50 AEAA in-vitro OCc1cc2ccc(Cl)cc2[nH]1 35270840 QHPJEFKYIRFYMZ-UHFFFAOYSA-N 181.622 2.314 0 50 AEAA COC(=O)n1ccc2ccccc21 39213986 FHOPBCYBMWVMGJ-UHFFFAOYSA-N 175.187 2.256 0 50 AEAA in-vitro CC(=O)c1cc(O)ccc1Cl 39233488 YJNYFHXIRJVPGM-UHFFFAOYSA-N 170.595 2.248 0 50 AEAA in-vitro Clc1ncc(C2CC2)cn1 66354153 CJFRIMRBHHUJKW-UHFFFAOYSA-N 154.600 2.007 0 50 AEAA in-vitro C[C@H]1CN([C@H]2CC[C@@H](C)C2)C[C@H](C)O1 299872803 MGPMLZMMCLMBFL-RHYQMDGZSA-N 197.322 2.284 0 50 AEAA CCC(=O)Nc1nnc(C(C)C)s1 187523 VLWNRNXRJLHACK-UHFFFAOYSA-N 199.279 2.010 0 50 AEAA c1ccc2c(c1)NCS2 397013 WOHLSTOWRAOMSG-UHFFFAOYSA-N 137.207 2.162 0 50 AEAA C[C@H](O)CC[C@H](C)C[C@@H]1CCCO1 5515593 OABNYPIBVNFJKA-DCAQKATOSA-N 186.295 2.353 0 50 AEAA CNCCCOc1cc(C)cc(C)c1 19094229 DKEZRTKRWTWEOL-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro O=Cc1cccc(F)c1Cl 21301125 PIZVRLVKXWEMGO-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro Brc1ccc(C2CC2)nn1 42750186 ZJSUAVZSBRXLSW-UHFFFAOYSA-N 199.051 2.117 0 50 AEAA Cc1cc2ccc(N)cc2[nH]1 49059545 OAIIKIWHCVTWKK-UHFFFAOYSA-N 146.193 2.059 0 50 AEAA in-vitro C[C@H]1CC[C@H](CC(=O)O)CC1 100004382 OQZGYMRYZAKXAF-OCAPTIKFSA-N 156.225 2.287 0 50 AEAA O=C1C[C@@]23CC=CC[C@@]24[C@H]2C=C[C@H]3[C@H]1[C@@H]24 257355942 DTLDJBRNBVPYHV-NVAFIHLTSA-N 198.265 2.344 0 50 AEAA COCOc1ccc(F)c(Cl)c1 261493600 FNJSYHHCZNZSTO-UHFFFAOYSA-N 190.601 2.462 0 50 AEAA CC1(CC(=O)N[C@H]2CC[C@@H](F)C2)CC1 335957823 YUDNGZLBBZQOJD-BDAKNGLRSA-N 199.269 2.183 0 50 AEAA COc1cccc2c1[C@@H](N)C[C@H](C)C2 725343425 HKBXAVQHSBZACE-SCZZXKLOSA-N 191.274 2.277 0 50 AEAA Cc1ccc2occ(C)c(=O)c2c1 57965 CNWMARIMEBTYMR-UHFFFAOYSA-N 174.199 2.410 0 50 AEAA biogenic,in-vitro CCc1cccc(CC)c1NN 2533959 CKQVIJPMZIQDSK-UHFFFAOYSA-N 164.252 2.097 0 50 AEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CC[C@@H]3O 2897627 OMVPSCSRXFTITE-NSHDSACASA-N 187.242 2.456 0 50 AEAA CCO[C@@H]1CC[C@H](O)[C@H]2CCCC[C@@H]21 4786752 DWEQNXAAGHLGJK-FIQHERPVSA-N 198.306 2.353 0 50 AEAA CN[C@H]1CCCO[C@H]1c1ccccc1 71773727 XDTINDYHYPOJLF-RYUDHWBXSA-N 191.274 2.126 0 50 AEAA O=C1CC[C@@]23C=CC[C@@H]2CC[C@@H]13 71786386 FTWREBQOPBMIFM-YWVKMMECSA-N 162.232 2.322 0 50 AEAA COC(=O)c1ccc(F)c2[nH]ccc12 89204702 SOVWYOBYHLAWJY-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro CC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 216181900 PNZAEYAVGJMPAY-CKYFFXLPSA-N 195.306 2.337 0 50 AEAA C[C@@H]1C[C@H](O)[C@H]2CCCC[C@H]2S1 239287473 CWIVGUWZIZKJQN-DOLQZWNJSA-N 186.320 2.432 0 50 AEAA O=C(O)CC1CCC2(CC1)CC2 258466875 HSJBLRGYRIPHCW-UHFFFAOYSA-N 168.236 2.432 0 50 AEAA C[S@](=N)(=O)c1cc(F)ccc1F 521399406 NCVMYQKRTYFNSP-LBPRGKRZSA-N 191.202 2.000 0 50 AEAA Oc1ccc2cccc(O)c2c1 388552 ZUVBIBLYOCVYJU-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA in-vitro C=Cc1ccc(CN(C)C)cc1 2555296 XQBHAZDVLGNSOJ-UHFFFAOYSA-N 161.248 2.391 0 50 AEAA OCc1cc(F)cc(C(F)(F)F)c1 2600086 LTWAIZVPDMHGOE-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro COC(=O)/C=C/c1cccc(F)c1 8698403 FLDMXKIURVHYKV-AATRIKPKSA-N 180.178 2.012 0 50 AEAA in-vitro O=C1CCCc2c(F)cc(F)cc21 16083125 WNXVYUPXXGLTSF-UHFFFAOYSA-N 182.169 2.484 0 50 AEAA C[C@H]1CN(C(C)(C)C)[C@@H](C)CC1=O 22205471 XUNSWMLOUXQOJP-IUCAKERBSA-N 183.295 2.084 0 50 AEAA Cc1cc(C)c2c(c1)OCCC2=O 36928524 MIBUSJIRWIYZIY-UHFFFAOYSA-N 176.215 2.269 0 50 AEAA CCN[C@@H](CC)C(=O)c1ccccc1 59922822 HEPVRDHGUWFXJS-NSHDSACASA-N 191.274 2.257 0 50 AEAA in-vitro Clc1ccc2ncsc2n1 89229856 XJUDBJZBIPNZOF-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CCOC1=N[C@H]2C=C[C@H]1C=C/C=C/2 101093844 BUGSPBBNCYOURA-QOEVBZTNSA-N 175.231 2.102 0 50 AEAA CC(C)(C)n1nc(C=O)cc1C1CC1 257826843 HSPAQWFCGIZWHS-UHFFFAOYSA-N 192.262 2.328 0 50 AEAA Cc1c(N)cnc2ccccc12 405143 HANMWNJJOSJZHD-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA Oc1cccc2c1CCCC2 3860772 SCWNNOCLLOHZIG-UHFFFAOYSA-N 148.205 2.271 0 50 AEAA in-vitro O=C(O)c1ccc(C(F)F)s1 95704935 XITCEGGANINIMZ-UHFFFAOYSA-N 178.159 2.384 0 50 AEAA COCCN[C@@H]1[C@@H](C)CCC[C@H]1C 238855256 RANWYACDKWLYNG-URLYPYJESA-N 185.311 2.047 0 50 AEAA Cc1ccc(CSCC(=O)O)cc1 266724 UOIMPBCYXTWNOF-UHFFFAOYSA-N 196.271 2.313 0 50 AEAA in-vitro O=C(O)c1ccc(-c2cccnc2)cc1 1437372 GYUKEVKPDRXPAB-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro Fc1ccc(C2CCNCC2)cc1F 2524470 AISKKPHNOXOTEH-UHFFFAOYSA-N 197.228 2.432 0 50 AEAA CC(C)N1CCc2cc(C=O)ccc21 4478362 XDLHBFVYGIYBSH-UHFFFAOYSA-N 189.258 2.270 0 50 AEAA in-vitro CCOC(=O)c1ccc(C)nc1Cl 8764119 MRPGVPAVDMEQED-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA O=C(O)c1cscc1C1CC1 149100627 DULMRDASKQBQNK-UHFFFAOYSA-N 168.217 2.324 0 50 AEAA CNc1ccnc2c1CCCC2 221030809 KZFXOHUERSGRGX-UHFFFAOYSA-N 162.236 2.002 0 50 AEAA in-vitro OCc1cc2ccccc2s1 158706 SUHKSQTXXZQEBH-UHFFFAOYSA-N 164.229 2.394 0 50 AEAA in-vitro CCn1cnc2ccccc21 1473033 WVNMLOGVAVGQIT-UHFFFAOYSA-N 146.193 2.056 0 50 AEAA NCCSc1ccc(Cl)cc1 2558775 DRRBWTYKNMYIMG-UHFFFAOYSA-N 187.695 2.391 0 50 AEAA in-vitro c1ccc2[nH]ccc2c1 14516984 SIKJAQJRHWYJAI-UHFFFAOYSA-N 117.151 2.168 0 50 AEAA endogenous,in-man COc1cnc2ccccc2c1 14684925 AQCRFDKOKZGTDE-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro Cc1cc2c(o1)CCCC2=O 15635447 DFYYBHIUTDAALI-UHFFFAOYSA-N 150.177 2.107 0 50 AEAA in-vitro Cc1ccc[nH]c1=S 15781520 OXDOMAKPLZVHCE-UHFFFAOYSA-N 125.196 2.053 0 50 AEAA in-vitro COC(=O)N1C[C@@]2(C)CC=CC[C@]12C 45069616 FFYYCORKNXYQEX-MNOVXSKESA-N 195.262 2.183 0 50 AEAA CCOc1ccc2ncn(CC)c2c1 74934306 JPBWAIFVLOIJSZ-UHFFFAOYSA-N 190.246 2.455 0 50 AEAA in-vitro Clc1cncc2cc[nH]c12 83323415 ICOYDOOXZXFCQF-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA C[C@H]1Oc2cc(Cl)ccc2NC1=O 84769874 UQOIDFOXHKZWQV-RXMQYKEDSA-N 197.621 2.059 0 50 AEAA CC(C)Oc1ccc(O)c(F)c1 95710737 MAWJWIPLKBOZIB-UHFFFAOYSA-N 170.183 2.319 0 50 AEAA CC[C@@H](C)C(=O)CC(=O)C(C)C 113767238 BTLYCAUWPLYLRQ-MRVPVSSYSA-N 170.252 2.217 0 50 AEAA Cc1ccn([C@@H](C(=O)O)C(C)C)c1 147414149 NLCNVIXWIUGCPN-SECBINFHSA-N 181.235 2.078 0 50 AEAA CC(C)[C@H](NC(N)=O)c1ccccc1 439147 YWUGEJUCGCQXKS-JTQLQIEISA-N 192.262 2.052 0 50 AEAA COc1ccc(C(C)(C)C(=O)O)cc1 1760589 IQJSVQFIOUFWMU-UHFFFAOYSA-N 194.230 2.057 0 50 AEAA in-vitro c1csc([C@@H]2CCCN2)c1 2169310 BNUVOMNEUJWHCF-ZETCQYMHSA-N 153.250 2.173 0 50 AEAA in-vitro c1ccc2oc([C@H]3CCCN3)nc2c1 4205331 XKEVDZMTMKDMAT-SECBINFHSA-N 188.230 2.252 0 50 AEAA CN(C)c1ccc([N+]#N)cc1 4558799 MOXBCYIWIODTKI-UHFFFAOYSA-N 148.189 2.237 0 50 AEAA in-vitro CC[C@H](C)C[C@H](C)CO 15119988 GDRBQWCGBCJTLB-YUMQZZPRSA-N 130.231 2.051 0 50 AEAA endogenous,in-man S=c1[nH]cnc2c1CCCC2 25695426 QHXIDVOIRRFEOP-UHFFFAOYSA-N 166.249 2.018 0 50 AEAA Cc1nc(-c2ccc(F)cc2)no1 65337194 VXNKMOCSLKMDHE-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA in-vitro CC(C)(O)Cc1c[nH]c2ccccc12 71774098 JZVKHNMVZKZPMI-UHFFFAOYSA-N 189.258 2.481 0 50 AEAA Cc1cc(N)c(F)cc1C 132945362 ZIEWTJGWUKITPF-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA COc1cc2c(cc1F)CCC2 196173058 OZOJAOZKPNJZBS-UHFFFAOYSA-N 166.195 2.323 0 50 AEAA Cc1cc(N2CCCC2)ccc1O 197322245 LUKQPGYGARKPLW-UHFFFAOYSA-N 177.247 2.301 0 50 AEAA CCc1ccc(F)cc1C(=O)O 204366011 ATBIBYZHDBTPIN-UHFFFAOYSA-N 168.167 2.086 0 50 AEAA O=Cc1c(F)cc(F)cc1Cl 220547604 WEXRLMRQYDCTAT-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro c1cc(CCN2CCCCC2)ccn1 393791 ICBUOQBBEUSCAJ-UHFFFAOYSA-N 190.290 2.110 0 50 AEAA in-vitro COc1cccc(C)c1 1693360 OSIGJGFTADMDOB-UHFFFAOYSA-N 122.167 2.004 0 50 AEAA in-vitro Nc1cc(F)ccc1N1CCCC1 2538778 OLTNXVUFYDGSSG-UHFFFAOYSA-N 180.226 2.008 0 50 AEAA NCCc1c[nH]c2cc(Cl)ccc12 2583770 LFASSSGQIDKFOU-UHFFFAOYSA-N 194.665 2.323 0 50 AEAA in-vitro Cc1c(-c2cccs2)n[nH]c1N 6300065 QNJRKFJFJHKCLE-UHFFFAOYSA-N 179.248 2.029 0 50 AEAA in-vitro O=C(Cc1ccccc1F)C1CC1 16697430 DWBGTJUQWKWYGB-UHFFFAOYSA-N 178.206 2.347 0 50 AEAA in-vitro Clc1cc(N2CCCC2)ccn1 21995904 BCJAIBOGGBWBGP-UHFFFAOYSA-N 182.654 2.335 0 50 AEAA in-vitro Cc1ccc(-c2nc(C)no2)cc1 22610970 RLXAYNXHKQMMHF-UHFFFAOYSA-N 174.203 2.353 0 50 AEAA CCOCSc1ccc(O)cc1 83756457 GTSOCJMUPIHRAJ-UHFFFAOYSA-N 184.260 2.478 0 50 AEAA Cc1cc(Cl)nc2c1CCC2=O 98178395 BYEKRDZZIDTNLO-UHFFFAOYSA-N 181.622 2.172 0 50 AEAA COc1ccc(F)c2cccnc12 148484990 XNOHPRHYFXAKPA-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA in-vitro Cc1ccc(CC(C)(C)NC=O)cc1 205873220 KCCHCBRHIBCQEP-UHFFFAOYSA-N 191.274 2.062 0 50 AEAA COc1ccc2ncccc2c1 391176 HFDLDPJYCIEXJP-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro Cc1cc(C)c(C)c(N)c1 2387361 FFDVTEHMPLVFMS-UHFFFAOYSA-N 135.210 2.194 0 50 AEAA CC(C)CCNCc1ccncc1 12382221 CNLLLPOSLIWZFH-UHFFFAOYSA-N 178.279 2.217 0 50 AEAA Cc1cccc2c(C(=O)O)c[nH]c12 20269198 SRYCADDCUWPWAE-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro O=Cc1ccc2ccncc2c1 20441840 QEAGQILEKLFCEK-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro CCC[C@H](O)C1CCCC1 37465506 YLJQCCZTGUMNPW-VIFPVBQESA-N 142.242 2.338 0 50 AEAA CC(=O)c1cccc2[nH]ccc12 39368578 RUBNGGWBJUGNNA-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA in-vitro Cc1ccccc1CNC(=O)C(C)C 40162147 CWPKWDKVIIVHPY-UHFFFAOYSA-N 191.274 2.267 0 50 AEAA Cc1ccncc1C(F)(F)F 67802807 PVOMDMLETFHJKN-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro Oc1cccc(Cl)c1F 2382265 PCHPYNHSMSAJEU-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro C[C@]1(O)CCCc2ccccc21 4593467 HAQPAIYNBOCMTO-NSHDSACASA-N 162.232 2.230 0 50 AEAA O=c1cc[nH]c2cc(Cl)ccc12 8680041 XMFXTXKSWIDMER-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA biogenic,in-vitro O=Cc1ccc(Cl)nc1Cl 8700541 HWTMRGXKSANEDO-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro Oc1ccc(O)c2c1[C@H]1CC[C@@H]2C1 12405214 JYHNNCBQCSLFQM-KNVOCYPGSA-N 176.215 2.463 0 50 AEAA in-vitro CC[C@@H](C)Oc1ccccc1CN 19092830 XHKNZQJAMBTBKQ-SECBINFHSA-N 179.263 2.323 0 50 AEAA in-vitro CN(C(=O)c1ccco1)C1CCCC1 32497778 QARQMJNERMBVFX-UHFFFAOYSA-N 193.246 2.294 0 50 AEAA O=C(O)c1cccc(C(F)F)c1 34302449 LIACRDFNWIGRCX-UHFFFAOYSA-N 172.130 2.322 0 50 AEAA in-vitro NC1(C(F)(F)F)CCCCC1 34382150 XIORJTOKGGMCRD-UHFFFAOYSA-N 167.174 2.210 0 50 AEAA in-vitro COC(=O)c1cccc2occc12 95932669 QUPMFELCGIVSMG-UHFFFAOYSA-N 176.171 2.219 0 50 AEAA CN(C)c1ncccc1C(F)(F)F 307288948 DXWHWLJRIBPLMR-UHFFFAOYSA-N 190.168 2.166 0 50 AEAA C=CC(=O)N1CCc2cc(C)ccc21 1346090625 KFWHANZBHXGLMQ-UHFFFAOYSA-N 187.242 2.070 0 50 AEAA CCCCCCOC(C)=O 1683479 AOGQPLXWSUTHQB-UHFFFAOYSA-N 144.214 2.130 0 50 AEAA endogenous,in-man C=COC(=O)/C=C/c1ccccc1 2522778 WGXGKXTZIQFQFO-CMDGGOBGSA-N 174.199 2.387 0 50 AEAA biogenic,in-vitro CC12C[C@@H]3C[C@H](C1)CC(O)(C3)C2 12410317 PJBDPRVLKHVTCY-IXBNRNDTSA-N 166.264 2.338 0 50 AEAA CC(C)N(CCCN)C1CCCCC1 36883460 FXAJCEWCRWAPGN-UHFFFAOYSA-N 198.354 2.378 0 50 AEAA Cn1c(C=O)nc2cc(Cl)ccc21 53944099 LIJXFEZWIFQFLT-UHFFFAOYSA-N 194.621 2.039 0 50 AEAA c1cc2cc(C3CC3)cnc2[nH]1 91366418 JSVGZEXTHLLLQF-UHFFFAOYSA-N 158.204 2.440 0 50 AEAA FCc1cncc(Br)c1 107259556 BDALNQIIIRIWHZ-UHFFFAOYSA-N 190.015 2.314 0 50 AEAA in-vitro NC1(C(F)(F)F)CC2(CCC2)C1 306546754 IPQHFMBPFSPREQ-UHFFFAOYSA-N 179.185 2.210 0 50 AEAA CC1(C)CCC(F)(F)C[C@H]1N 1535641412 BXXGYZAHMLHDCL-ZCFIWIBFSA-N 163.211 2.159 0 50 AEAA CCNC(=O)Nc1ccccc1Cl 395136 ALRCNDQTWIMINP-UHFFFAOYSA-N 198.653 2.481 0 50 AEAA CC(=O)OC[C@@H](C)c1ccccc1 410084 RVPTTWAAIKMYAH-SECBINFHSA-N 178.231 2.353 0 50 AEAA in-vitro NCCc1ccc2ccccc2c1 2380359 ZOBYXAWBGJRPRG-UHFFFAOYSA-N 171.243 2.341 0 50 AEAA in-vitro CC(=O)Nc1ccc(C(C)=O)c(C)c1 2579288 PTARWPNYVATTDE-UHFFFAOYSA-N 191.230 2.156 0 50 AEAA in-vitro COC(C)(C)CCC[C@H](C)C(=O)O 2835898 DGMCFAZBBFTYKK-QMMMGPOBSA-N 188.267 2.302 0 50 AEAA Cc1cc(Cl)nc(N2CCCC2)n1 19089810 MKWZTGQAQGJTNI-UHFFFAOYSA-N 197.669 2.039 0 50 AEAA in-vitro Fc1ccc(F)c(C(F)(F)F)n1 30714852 GOFPGPTXLNVIQI-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA CC[C@H](C)C(=O)OC(C)(C)C 32161138 LPSJKZWOLKMCCA-ZETCQYMHSA-N 158.241 2.374 0 50 AEAA in-vitro CC(C)C(=O)[C@H]1C[C@@H](C)CCC1=O 112750712 ONSBAAAMUUZBQX-IUCAKERBSA-N 182.263 2.217 0 50 AEAA Cc1ccc2c(c1C)[C@H](N)CC2 166782732 HAFAICWAIPDZGX-SNVBAGLBSA-N 161.248 2.249 0 50 AEAA CC(F)(F)c1ccnc(C=O)c1 213984781 ATZDVAOKKUHFNH-UHFFFAOYSA-N 171.146 2.006 0 50 AEAA CCO[C@H]1CC(=O)CC[C@@H]1C(C)C 725363118 YEBOXHJYWGNRSU-MNOVXSKESA-N 184.279 2.417 0 50 AEAA c1ccc2c(c1)CN[C@H]1CC[C@H]2C1 1857778022 LZVUNDQNIHXRAA-ONGXEEELSA-N 173.259 2.426 0 50 AEAA C=CC(=O)NC[C@@H](C)c1ccsc1 1875366571 YCODKCXNIPFPIQ-MRVPVSSYSA-N 195.287 2.154 0 50 AEAA Cc1cc(CN)cc2ccoc12 2325901044 RNUUWWJGIWHQAY-UHFFFAOYSA-N 161.204 2.200 0 50 AEAA C[C@H](O)c1nc2ccccc2s1 284227 AVXZTUFERFFNCR-LURJTMIESA-N 179.244 2.350 0 50 AEAA in-vitro Cc1cccc2cc(C(=O)O)[nH]c12 2169005 OLNYNTKNRVFVBI-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Cc1ccc2nc(C)[nH]c2c1 5425035 MVHOAOSHABGEFL-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA in-vitro Fc1cc(Br)cnc1F 8698196 QVIQXJRQVOPYGI-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA in-vitro CC(C)[C@H](C)NCc1ccco1 19091312 DCOBBBDLLBCOBG-VIFPVBQESA-N 167.252 2.414 0 50 AEAA in-vitro CC1(C)CC(=O)Nc2ccc(F)cc21 95496138 FKSFQJWXHXGGJM-UHFFFAOYSA-N 193.221 2.446 0 50 AEAA in-vitro O=C1C[C@H]2C[C@H]1c1ccccc12 100994122 MMDLBADSUSAPKF-XCBNKYQSSA-N 158.200 2.230 0 50 AEAA CC(C)(F)C(=O)Nc1ccsc1 306918970 JGGNZIPCIKIHFX-UHFFFAOYSA-N 187.239 2.435 0 50 AEAA CNCc1ccccc1CSC 328097652 VLKBZNIFAMSBGG-UHFFFAOYSA-N 181.304 2.269 0 50 AEAA O=C(O)c1cc(C2CC2)[nH]c1C1CC1 583651689 QKTPRBOYKOJOEW-UHFFFAOYSA-N 191.230 2.468 0 50 AEAA CO[C@H]1CC(=O)CCC12CCCC2 725359005 BSOSTQIEWOUWMJ-JTQLQIEISA-N 182.263 2.315 0 50 AEAA C[C@@H]1CC[C@H](N)[C@@H](C2CCCCC2)N1 757211021 IWUJLLAMDOEDFD-ADEWGFFLSA-N 196.338 2.035 0 50 AEAA C[C@H](CC(=O)O)c1ccccc1 388113 ZZEWMYILWXCRHZ-MRVPVSSYSA-N 164.204 2.265 0 50 AEAA endogenous,in-man CCCC[C@@H](NC)C(F)(F)F 18681130 CIXGCNLWORCNRF-ZCFIWIBFSA-N 169.190 2.327 0 50 AEAA Clc1nccc2cnccc12 39330551 WNHXOMIPBUWDIJ-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro ClC1(Cl)[C@H]2CCOCC[C@H]21 43761633 AEHPBLVTSPOJLZ-OLQVQODUSA-N 181.062 2.217 0 50 AEAA CC(C)(C)OC(=O)Nc1cocn1 74941766 FHSAVSFTBFWLRS-UHFFFAOYSA-N 184.195 2.022 0 50 AEAA in-vitro O=C1CCc2cc(Cl)ccc21 85658 MEDSHTHCZIOVPU-UHFFFAOYSA-N 166.607 2.469 0 50 AEAA in-vitro O[C@H]1Cc2cccc3cccc1c23 1041687 MXUCIEHYJYRTLT-NSHDSACASA-N 170.211 2.429 0 50 AEAA Cc1cc(C)c2[nH]c(C(=O)O)cc2c1 2582694 YMOJFBVIUIJKJS-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro C1=CC[C@]23CCCC[C@@]2(C1)CNC3 3631558 OOPGCDRVXQLGPA-TXEJJXNPSA-N 177.291 2.486 0 50 AEAA NCCCOc1ccc(Cl)cc1 4511156 MCLOWWAMHNUYTJ-UHFFFAOYSA-N 185.654 2.068 0 50 AEAA in-vitro NCc1cccc2ccsc12 12370199 PRBCWMLRLHKHKE-UHFFFAOYSA-N 163.245 2.360 0 50 AEAA in-vitro Cc1c(F)cc(F)c(C=O)c1F 142314836 KWZZMYMZEMFHJF-UHFFFAOYSA-N 174.121 2.225 0 50 AEAA Cc1cc2c(CCN)c[nH]c2cc1F 238499498 IDRQYOXLUVQZFT-UHFFFAOYSA-N 192.237 2.117 0 50 AEAA in-vitro COC(=O)[C@@H](CC(C)C)C(F)(F)F 261137086 NUUSSNKIGVFWPG-ZCFIWIBFSA-N 198.184 2.384 0 50 AEAA c1cnc(N[C@@H]2CCC[C@@H]3C[C@H]32)nc1 645383498 PLTBVCDFPCGYJU-OPRDCNLKSA-N 189.262 2.077 0 50 AEAA c1cncc(-c2nccn2C2CC2)c1 1875251459 MDSBQONFXSYEQY-UHFFFAOYSA-N 185.230 2.280 0 50 AEAA NCc1ccc(Cl)c(Cl)c1 404350 IXHNFOOSLAWRBQ-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA Cc1ccc(O)c(Cl)c1 409223 AQJFATAFTQCRGC-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA in-vitro COc1cccc(NC(=O)C2CC2)c1 512442 IHZDWXCMDCNMRB-UHFFFAOYSA-N 191.230 2.044 0 50 AEAA Cc1ccc(C=O)c(C)c1 1850617 GISVICWQYMUPJF-UHFFFAOYSA-N 134.178 2.116 0 50 AEAA endogenous,in-man O=c1[nH]cccc1-c1ccccc1 14982979 FLYJEBSUJDZJDE-UHFFFAOYSA-N 171.199 2.042 0 50 AEAA CCOC(=O)c1ccc(C)c(Cl)n1 33978640 SBVZGBHQUUQLID-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro O=c1cc(O)c2cc(Cl)ccc2o1 100030577 HUMZENGQNOATEQ-UHFFFAOYSA-N 196.589 2.152 0 50 AEAA biogenic,in-vitro COc1cc(C)cc(F)c1F 203253456 NGFRZARTQBQGPV-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA C[C@]12[C@H]3[C@@H]4C[C@H]5[C@@H]([C@@H]41)[C@]2(C)[C@H]53 253595762 IHAIXKNFOMWFIC-OGPSSVOUSA-N 146.233 2.154 0 50 AEAA C[C@@H]1O[C@H](C)Cc2nc(Cl)ncc21 307616042 PHJLQMIFQFNHPN-RITPCOANSA-N 198.653 2.152 0 50 AEAA CC1(CC(=O)N[C@@H]2CC[C@H](F)C2)CC1 335957824 YUDNGZLBBZQOJD-DTWKUNHWSA-N 199.269 2.183 0 50 AEAA Oc1ccc(F)c(C2CC2)c1 1250033198 WGWDTLQYKLMSRH-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA NCc1nc2cc3ccccc3cc2[nH]1 2483005 AJKYFNXDRVSPJH-UHFFFAOYSA-N 197.241 2.175 0 50 AEAA O=c1sc2c(s1)SCS2 2508341 VBZVKFOMXXSGFB-UHFFFAOYSA-N 194.327 2.325 0 50 AEAA in-vitro Cc1cc2ccccc2n1CC(=O)O 2560761 MGICLRNAZXDKAT-UHFFFAOYSA-N 189.214 2.034 0 50 AEAA in-vitro Cc1ccnc2cc(N)ccc12 3641341 MEWHVQCJPFDWIO-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro O=Cc1ccc2ccc(C=O)cc2c1 34562394 WSPGRORDDACGQK-UHFFFAOYSA-N 184.194 2.465 0 50 AEAA CCN[C@@H](C)C(=O)c1ccc(C)cc1 41608270 ZOXZWYWOECCBSH-JTQLQIEISA-N 191.274 2.176 0 50 AEAA in-vitro C[C@H]1CNC[C@H]1c1ccccc1 76593978 RNWURHRRQATWCP-GXSJLCMTSA-N 161.248 2.010 0 50 AEAA in-vitro C[C@H](O)c1c(Cl)cncc1Cl 85224777 KCPDCYCCMCEYQN-BYPYZUCNSA-N 192.045 2.442 0 50 AEAA in-vitro COc1cccc2cc(C(=O)O)oc12 66138 UOCNTRAAJNWDND-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA biogenic,in-vitro NCc1cc(C(F)(F)F)ccc1F 157349 WIQWADYBGSRGCF-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro CC(C)(C)c1ccc(C(=O)O)o1 400141 JWZMCIVGRRFEEX-UHFFFAOYSA-N 168.192 2.275 0 50 AEAA in-vitro Cc1ccc2c(c1)S[C@H](C(=O)O)C2 8939825 XTRJFBANXKEVBM-VIFPVBQESA-N 194.255 2.096 0 50 AEAA NC1(c2ccccc2Cl)CC1 12375409 YBGXYERMKZBANM-UHFFFAOYSA-N 167.639 2.288 0 50 AEAA in-vitro Cc1noc(-c2ccnc(Cl)c2)n1 19092296 PGOOYEJYEUZJBF-UHFFFAOYSA-N 195.609 2.093 0 50 AEAA in-vitro CC(F)(F)I 98044449 LBRHUMBEGYYRBE-UHFFFAOYSA-N 191.946 2.034 0 50 AEAA Cc1csc2c(O)ccnc12 115878578 USGFPSVCAKYLIX-UHFFFAOYSA-N 165.217 2.310 0 50 AEAA C[C@@H]1CC[C@H](N)[C@H](C2CCCCC2)N1 757211025 IWUJLLAMDOEDFD-USWWRNFRSA-N 196.338 2.035 0 50 AEAA Clc1ccc(N2CCCCC2)nn1 250118 LCZPIRFDMBEGAZ-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA in-vitro Cc1cc(N)n(-c2ccccc2C)n1 264403 KZPZKAVOPDSURE-UHFFFAOYSA-N 187.246 2.071 0 50 AEAA in-vitro O[C@H]1CCC[C@@H]1c1ccccc1 1765798 GKYMKMKCZAPNTK-MNOVXSKESA-N 162.232 2.315 0 50 AEAA in-vitro O=C(C(F)(F)Cl)C(F)(F)Cl 4254804 QRKKTXWUDLJYCV-UHFFFAOYSA-N 198.930 2.219 0 50 AEAA in-vitro C[C@H]1CNC(CCc2cccs2)=N1 44123338 WRNFSLYDOSOVQY-QMMMGPOBSA-N 194.303 2.071 0 50 AEAA c1ccc2c([C@H]3CCOC3)[nH]nc2c1 204957988 WUMGKYHVAUJSTP-QMMMGPOBSA-N 188.230 2.067 0 50 AEAA CC(C)[C@H]1NC(=O)C12CCCCC2 299805469 PLZMQTVAVKJLSB-SECBINFHSA-N 181.279 2.091 0 50 AEAA CCN(C(C)=O)c1cc(C)ccc1O 670421137 JNIUDSLXGNRWOH-UHFFFAOYSA-N 193.246 2.073 0 50 AEAA c1ccc(N2CCCC2)cc1 1684529 VDQQJMHXZCMNMU-UHFFFAOYSA-N 147.221 2.287 0 50 AEAA in-vitro N[C@@H]1CCC[C@@H]1c1ccccc1 2037166 VNGYTYNUZHDMPP-GHMZBOCLSA-N 161.248 2.281 0 50 AEAA in-man N[C@@H]1CCC[C@H]1c1ccccc1 2037167 VNGYTYNUZHDMPP-WDEREUQCSA-N 161.248 2.281 0 50 AEAA in-man CCC(CC)[C@@H]1CCCN1 3732336 GLHTWPIDDBBSRT-VIFPVBQESA-N 141.258 2.175 0 50 AEAA in-vitro Cc1[nH]nc2c1[C@@H]1[C@H](C2)C1(C)C 4693077 BXPXTOORXLMQOD-RCOVLWMOSA-N 162.236 2.014 0 50 AEAA C[C@@H](O)CCCC[C@@H]1CCCO1 5532276 XHCFFBMRQNHLBP-NXEZZACHSA-N 172.268 2.107 0 50 AEAA CC[C@@H](C)C(C)(C)CO 34355683 GBONVOIRPAJSLA-SSDOTTSWSA-N 130.231 2.051 0 50 AEAA CC(=O)c1ccc2cnccc2c1 60015318 BKFUTIVUUBJCIS-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA in-vitro Cc1cc(Cl)cc(F)c1N 67794449 JOVNAPZGYWRKSE-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCCCC1 101369612 UXZOXRIRUGHYJA-NXEZZACHSA-N 193.290 2.045 0 50 AEAA CN[C@H]1[C@H]2CC=C[C@H]1Cc1ccccc12 138468090 ZQQHBIZNKVQDBS-FPMFFAJLSA-N 199.297 2.490 0 50 AEAA CCOc1cc(N)c2ncccc2c1 139579019 DHCXOJNSYQZFBE-UHFFFAOYSA-N 188.230 2.216 0 50 AEAA Oc1ccc(F)c(Cl)c1 164535 ZQXLIXHVJVAPLW-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA Cc1ccc2[nH]cc(CC(=O)O)c2c1 1577686 VYFDKXJAORBSAW-UHFFFAOYSA-N 189.214 2.103 0 50 AEAA in-vitro COC(=O)CCCc1ccccc1 1720924 YRYZGVBKMWFWGT-UHFFFAOYSA-N 178.231 2.182 0 50 AEAA endogenous,in-man C[C@@H](O)CCCC[C@H]1CCCO1 5532279 XHCFFBMRQNHLBP-ZJUUUORDSA-N 172.268 2.107 0 50 AEAA COc1ccc(C2(N)CCC2)cc1 11833619 LHPLFXKYTQGLLU-UHFFFAOYSA-N 177.247 2.033 0 50 AEAA in-vitro NCc1ccccc1C1CC1 17938966 XSUSWKYDSROWDL-UHFFFAOYSA-N 147.221 2.023 0 50 AEAA in-vitro Cc1cc(O)c(C(=O)O)cc1Cl 44199411 PNBKMRRXXVGPTJ-UHFFFAOYSA-N 186.594 2.052 0 50 AEAA in-vitro CCN[C@H](C)C(=O)c1ccccc1F 95215370 HTIPESHOKKKFAV-MRVPVSSYSA-N 195.237 2.006 0 50 AEAA in-vitro COC(=O)c1cc2cc[nH]c2cc1C 145765047 AIYRMQQLNWIHRE-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA NCc1ccsc1C(F)(F)F 242649010 RQYSJCRILBQIJH-UHFFFAOYSA-N 181.182 2.226 0 50 AEAA O=C(O)c1ncc(F)c2ccccc12 1503915579 XEXCDWRCIMYVRU-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA NCc1ccc2sccc2c1 159027 QUXRGPGYJFNJAG-UHFFFAOYSA-N 163.245 2.360 0 50 AEAA in-vitro C[C@H](O)c1ccc(Cl)cc1 388284 MVOSNPUNXINWAD-LURJTMIESA-N 156.612 2.393 0 50 AEAA in-vitro CC(C)NC(=O)Nc1ccccc1F 397388 YSKFUUKTFYOAAY-UHFFFAOYSA-N 196.225 2.356 0 50 AEAA Cc1nc2ccc(F)cc2o1 403993 NRNWPKNYPQHWPG-UHFFFAOYSA-N 151.140 2.275 0 50 AEAA O=C(Cc1ccccc1)C(F)(F)F 1705972 IAJKTOIWQHTZOS-UHFFFAOYSA-N 188.148 2.361 0 50 AEAA in-vitro C[C@H](CN)Oc1ccccc1Cl 2513188 JXMKQIVAKQTVJV-SSDOTTSWSA-N 185.654 2.066 0 50 AEAA in-vitro N[C@@H]1Cc2cccc3cccc1c23 4769175 LCYNDXQWJAMEAI-LLVKDONJSA-N 169.227 2.396 0 50 AEAA Cc1ccc(Br)c(N)c1 8701094 QTAQWOXSUFGGKH-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro CN(CCCCO)C1CCCCC1 12403779 YRRULSXBQVBJAR-UHFFFAOYSA-N 185.311 2.023 0 50 AEAA in-vitro CCCCNc1ccccn1 21013788 ZBNJVQZTBKMTRK-UHFFFAOYSA-N 150.225 2.294 0 50 AEAA Cc1nc(Cl)c(Cl)nc1C 39306971 ZSOPOANLAMBETK-UHFFFAOYSA-N 177.034 2.400 0 50 AEAA in-vitro Clc1cc2[nH]ncc2c(Cl)n1 80441457 ANKNVJSQPOPDLR-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro Cc1ccc(N[C@@H](C)C2CCC2)nn1 124254130 FWYQRLJNORWBAK-VIFPVBQESA-N 191.278 2.386 0 50 AEAA C[C@H]1[C@@H]2CCCC[C@H]12 253591387 QLMJKZVSIFCPGU-WHUPJOBBSA-N 110.200 2.443 0 50 AEAA Cc1ccc([C@H](O)c2cccnc2)o1 45880 IAJIUQPRKJRSLJ-LLVKDONJSA-N 189.214 2.065 0 50 AEAA in-vitro Nc1ccc(Br)cc1F 152960 GZRMNMGWNKSANY-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro Cc1ccccc1SCC(=O)O 343062 VTRSJSNKSMEVPO-UHFFFAOYSA-N 182.244 2.172 0 50 AEAA in-vitro O=C(O)CSCCc1ccccc1 1605957 KLWBFPUIFBSIJV-UHFFFAOYSA-N 196.271 2.047 0 50 AEAA in-vitro Oc1ccc(CNC2CCCC2)cc1 19883322 CKVFFZPVCCWEHW-UHFFFAOYSA-N 191.274 2.424 0 50 AEAA CCC1=CO[C@](CC)(CO)CC1 33608939 IHEGBLXFHBDDSW-JTQLQIEISA-N 170.252 2.232 0 50 AEAA O=C1Nc2cccc3c2[C@@H]1CCC3 100210278 CRJMOQUKRGIGLY-QMMMGPOBSA-N 173.215 2.059 0 50 AEAA in-vitro CCS[C@H]1CC(=O)CC[C@@H]1C 725359322 CVTVSCIBNQWNKM-CBAPKCEASA-N 172.293 2.497 0 50 AEAA c1cn(C2CC2)c(-c2cncs2)n1 1875244997 FUNMPDCFZZMGCK-UHFFFAOYSA-N 191.259 2.342 0 50 AEAA CCN(CC)C(=O)Cc1ccccc1 389873 UXDAWVUDZLBBAM-UHFFFAOYSA-N 191.274 2.098 0 50 AEAA endogenous,in-man CC[C@]1(O)C[C@H](C)SC[C@@H]1C 5317526 BUYMPURQWOQKKF-CIUDSAMLSA-N 174.309 2.289 0 50 AEAA C[C@H]1CCC(=O)[C@H](C)C1 6037432 SWILKIQCGDTBQV-NKWVEPMBSA-N 126.199 2.012 0 50 AEAA in-vitro Cc1cccc2c(N)ccnc12 12462993 TVZPXEZTWRAIID-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro CCc1ccc2[nH]c(=O)cc(C)c2c1 19093333 JFYWBUOEUUZAEX-UHFFFAOYSA-N 187.242 2.399 0 50 AEAA biogenic,in-vitro C/C=C/C(=O)OCC/C=C\CC 25695868 KITGYVIOYOCIIE-QNMAEOQASA-N 168.236 2.462 0 50 AEAA endogenous,in-man CC[C@H](C)C[C@](CC)(CN)OC 85099936 ATKPLRRYWRYPHI-VHSXEESVSA-N 173.300 2.177 0 50 AEAA Brc1cnc2c(c1)CN=N2 89224830 PMRGPNOVANIZJQ-UHFFFAOYSA-N 198.023 2.441 0 50 AEAA in-vitro CCNCc1ccc2cnccc2c1 168084420 KTCAUOPVJMRYFK-UHFFFAOYSA-N 186.258 2.344 0 50 AEAA Oc1ccc2cccnc2c1F 238672334 TUHOHYNHCRUGMR-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA CC(=O)[C@@H]1COc2cc(C)ccc2C1 675063667 JVOJCXRVYRUQHP-NSHDSACASA-N 190.242 2.135 0 50 AEAA Cc1cc(C)n(C(C)(C)C)n1 159396 WYVKQPSDGDWDEF-UHFFFAOYSA-N 152.241 2.255 0 50 AEAA in-vitro Nc1cc(O)c(Cl)cc1Cl 169493 QPHMVRPABQUYGN-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA in-vitro Nc1cc(Cl)ccc1S 404031 NGIRMPARLVGMPX-UHFFFAOYSA-N 159.641 2.211 0 50 AEAA in-vitro Cc1ccc(C(=O)NCC(C)C)cc1 408067 RSJSUIGBFVLACJ-UHFFFAOYSA-N 191.274 2.381 0 50 AEAA c1ccc([C@H]2CCCN2)cc1 1444851 JUTDHSGANMHVIC-SNVBAGLBSA-N 147.221 2.111 0 50 AEAA in-vitro COC(=O)c1ccc(C(C)(C)C)o1 1695431 UBRPDRSWIRZWQG-UHFFFAOYSA-N 182.219 2.364 0 50 AEAA OCc1cccc(C(F)(F)F)c1F 2600083 KKHMGVIWWRPCNH-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro Brc1ccc2[nH]cnc2c1 6667027 GEDVWGDBMPJNEV-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro C[C@@H]1Cc2cc(F)ccc2N1 37632531 DATGDQQKEPRIPH-ZCFIWIBFSA-N 151.184 2.182 0 50 AEAA CCn1oc(C(C)(C)C)c(C)c1=O 44126291 UKGWEFPQOLENKL-UHFFFAOYSA-N 183.251 2.067 0 50 AEAA COc1cccc2c1C(=O)CCC2 45672830 DJFIWDAAEBDDES-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA in-vitro CCC1(NC(=O)OC(C)(C)C)CC1 145318942 HJCUGNASXQFIGX-UHFFFAOYSA-N 185.267 2.454 0 50 AEAA in-vitro C1=C[C@H]2C3C4[C@@H](CC[C@H]42)[C@@H]13 254667524 AYKVMHOCHHTHQN-SQXWUWSTSA-N 132.206 2.074 0 50 AEAA CCc1nc(O)cc(C2CCC2)n1 958527591 AQNKHVROOKZUMW-UHFFFAOYSA-N 178.235 2.012 0 50 AEAA C=CC(=O)NC1[C@H](C)CCC[C@H]1C 1120458760 AHJXAAXXSCACPA-RKDXNWHRSA-N 181.279 2.113 0 50 AEAA CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 968099 DTGKSKDOIYIVQL-MRTMQBJTSA-N 154.253 2.194 0 50 AEAA endogenous,in-man CC(=O)c1sccc1C 1081110 YBJDKNXEWQSGEL-UHFFFAOYSA-N 140.207 2.259 0 50 AEAA endogenous,in-man O=C(O)/C=C/C1CCCCC1 1729050 GYEYFOYXHNRMGO-VOTSOKGWSA-N 154.209 2.208 0 50 AEAA in-vitro Cc1ccc(/C=C/C(=O)O)c(C)c1 2566140 UFSZMHHSCOXWPC-AATRIKPKSA-N 176.215 2.401 0 50 AEAA in-vitro Cc1cncc(Cl)c1 2599045 MOFLUZIBHAWPFV-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro CC[C@](C)(CO)c1ccccc1 3137134 QZQVUOIGCIXYDH-LLVKDONJSA-N 164.248 2.347 0 50 AEAA CCCCc1ccc(O)cc1O 3630922 CSHZYWUPJWVTMQ-UHFFFAOYSA-N 166.220 2.440 0 50 AEAA in-vivo CC1=NN(c2ccc(C)cc2)C(=O)C1 4747108 IOQOLGUXWSBWHR-UHFFFAOYSA-N 188.230 2.108 0 50 AEAA in-vitro NNc1nc(-c2ccccc2)cs1 18101453 VTOUNUQLXMNNMQ-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro CC(C)n1c(N)nc2ccccc21 20586057 UDJSHISPNDRJNE-UHFFFAOYSA-N 175.235 2.199 0 50 AEAA in-vitro c1cnc(NCC2CCCCC2)cn1 37247325 QWZLTQDQONXPFS-UHFFFAOYSA-N 191.278 2.469 0 50 AEAA in-vitro Oc1cccc2ncc(F)cc12 91692903 LYPUHYGYYPHSOX-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA Cc1cncc(Cl)c1[C@@H](C)O 212503261 NGZIWFXKFPLGIH-ZCFIWIBFSA-N 171.627 2.097 0 50 AEAA Cc1cc(C(=O)O)c2cnccc2c1 238542462 REWGSIGTZUWTBP-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA Oc1ccc2nc(F)sc2c1 238673574 YVTCLYGOXAVXBM-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA C=CC(=O)N(C)[C@@H]1[C@@H](C)CCC[C@H]1C 1616044950 RYYZVILCBXHUHD-IAZYJMLFSA-N 195.306 2.456 0 50 AEAA CC(=O)c1ccc(O)c2ncccc12 174383 HZTCLDNADGMACV-UHFFFAOYSA-N 187.198 2.143 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@]1(C)CNC2 3845928 CHRAJVQLWOMYQI-WCBMZHEXSA-N 153.269 2.032 0 50 AEAA in-vitro C[C@@H]1CC(=O)C[C@@H](C)C1 4579005 MSANHHHQJYQEOK-BQBZGAKWSA-N 126.199 2.012 0 50 AEAA in-vitro CCc1ccccc1OCCC(=O)O 11954222 SLMQDZRUTHSLNN-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro Cc1cc(F)cc(-c2c[nH]nc2N)c1 12404902 AEBCINPKULSRKR-UHFFFAOYSA-N 191.209 2.106 0 50 AEAA in-vitro COc1ccc(N)cc1C(C)C 14986161 IQZLIGNZLCVEKN-UHFFFAOYSA-N 165.236 2.401 0 50 AEAA in-vitro CCn1ccc2cc(CO)ccc21 20215432 KZCBMVLBYCXGQW-UHFFFAOYSA-N 175.231 2.154 0 50 AEAA CC1(C)C(=O)OC12CCCCC2 38292621 KFHKVNGUXWIEKK-UHFFFAOYSA-N 168.236 2.272 0 50 AEAA C[C@@H](C(=O)O)c1c(F)cccc1F 69758795 JEOKHTAAVBOFKM-RXMQYKEDSA-N 186.157 2.153 0 50 AEAA in-vitro CCOc1ccc(F)c(O)c1F 71867320 MGBIYPQQWRPKLL-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA O=Cc1cncc(Cl)c1Cl 90411175 RYOHOUJPNPVRKU-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro C[Si](C)(C)CCCC(=O)O 196471845 SZCGFQALLUBALV-UHFFFAOYSA-N 160.289 2.189 0 50 AEAA O=C(O)CCC1CCCCC1 388386 HJZLEGIHUQOJBA-UHFFFAOYSA-N 156.225 2.432 0 50 AEAA in-vivo Cc1ccc(-c2cn[nH]c2)cc1 1504497 GVPZWBOTTBCWNU-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro CCc1c(C)[nH]c(C=O)c1C 1574405 VHIKIUXLJPZNCA-UHFFFAOYSA-N 151.209 2.006 0 50 AEAA in-vitro CCCCC[C@H]1OC[C@@H](C)O1 2039410 GWMSIWCZZKMUQM-BDAKNGLRSA-N 158.241 2.328 0 50 AEAA endogenous,in-man Clc1cccc2c1CCN2 16083045 BBHMZHDPVNXFMI-UHFFFAOYSA-N 153.612 2.308 0 50 AEAA in-vitro Cc1cccc2c1C(=O)CC2 32188997 DOXALDISRDZGNV-UHFFFAOYSA-N 146.189 2.124 0 50 AEAA in-vitro O=C(O)[C@H](Cl)[C@@H]1C[C@H]2CC[C@H]1C2 100811964 ZPMDCMFQFOOYLS-RULNZFCNSA-N 188.654 2.115 0 50 AEAA C[C@@H]1[C@H](C(=O)O)[C@H]1c1ccccc1 225409014 MRSGPOUTCALJOZ-SFGNSQDASA-N 176.215 2.121 0 50 AEAA in-vitro CCOc1ccccc1NC(C)=O 30083 SQRTWLGWCOJOTO-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA biogenic Cc1cnc(F)c(Br)c1 2384116 FWKQBHMQYXTOTD-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro N[C@H]1CCOc2ccc(Cl)cc21 11849015 DLMNYSHJWHCTOD-QMMMGPOBSA-N 183.638 2.122 0 50 AEAA in-vitro FC(F)(F)c1cccc(S)n1 16159542 VIBIZDLLHPQBRV-UHFFFAOYSA-N 179.166 2.389 0 50 AEAA in-vitro Clc1cnnc2ccccc12 19802580 IJSFFUOWXQRDMS-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA Cc1cc([C@@H](C)N)ccc1F 34193529 JBEYNOQDGHMKQW-SSDOTTSWSA-N 153.200 2.154 0 50 AEAA in-vitro NCCC(C(F)(F)F)C(F)(F)F 34216684 JLTQPWIPCCFXIX-UHFFFAOYSA-N 195.106 2.076 0 50 AEAA in-vitro CCN(C(C)C)[C@@H]1CC(=O)CC[C@@H]1C 725363127 YDTCTYYEUPQJMO-CMPLNLGQSA-N 197.322 2.474 0 50 AEAA C[C@@H](N)Cc1cccc(Cl)c1 11596632 ORWQJKNRYUIFJU-SSDOTTSWSA-N 169.655 2.230 0 50 AEAA in-vitro COc1cccc(C)c1C(C)=O 14488645 WCOFWOOVCLIIFJ-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA CC(C)c1ccco1 38886594 AFOPCURQYRRFRQ-UHFFFAOYSA-N 110.156 2.403 0 50 AEAA endogenous,in-man Fc1nccc(Br)c1F 67802778 FDDSLPSJQMGNQB-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA CCOC(=O)C1CCC(F)CC1 140779380 JWTAGEGJBMRSNR-UHFFFAOYSA-N 174.215 2.078 0 50 AEAA CCOC(OCC)[C@H](C)CC 142526792 PAPSQZAQCBGYCJ-MRVPVSSYSA-N 160.257 2.432 0 50 AEAA CCc1ccnc(C2CCNCC2)c1 259063932 BPIRGHIENLJFDD-UHFFFAOYSA-N 190.290 2.111 0 50 AEAA CCCCN(CCCC)CCCN 1693407 KYCGURZGBKFEQB-UHFFFAOYSA-N 186.343 2.237 0 50 AEAA Cc1cc(F)cc(F)c1 2569465 YISYUYYETHYYMD-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro NCc1c(F)ccc(Cl)c1F 2574998 VKKBGPPYRLLFIL-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA CC(C)c1ccc(O)c(C=O)c1 4290793 OUAWQHGDAGFMAW-UHFFFAOYSA-N 164.204 2.328 0 50 AEAA in-vitro CCCCc1nc(Cl)c(C=O)[nH]1 4692809 JLVIHQCWASNXCK-UHFFFAOYSA-N 186.642 2.218 0 50 AEAA in-vitro CCNCCCc1ccccc1 10507715 LKGGWEZXOKZNML-UHFFFAOYSA-N 163.264 2.229 0 50 AEAA in-vitro COc1ccc(Cl)c(N)c1F 38529658 ABRCLZVZMHSIRQ-UHFFFAOYSA-N 175.590 2.070 0 50 AEAA O[C@H](CCc1ccccc1)C(F)F 87687029 MXIFGPYCPAUIIP-SECBINFHSA-N 186.201 2.245 0 50 AEAA CC1(C)CNCc2ccc(F)cc21 118473427 YBDFMBSJARRSFF-UHFFFAOYSA-N 179.238 2.207 0 50 AEAA CCO[C@@H]1CC[C@H](O)[C@@H]2CCCC[C@H]12 253381464 DWEQNXAAGHLGJK-NOOOWODRSA-N 198.306 2.353 0 50 AEAA CC[C@H]1CCC(=O)C[C@@H]1SC 725361980 OUXLCBZOPJANST-CBAPKCEASA-N 172.293 2.497 0 50 AEAA OCc1cc(C2CC2)cs1 1250032635 CJMOWRNLHZDUFF-UHFFFAOYSA-N 154.234 2.118 0 50 AEAA CC(=O)Oc1c[nH]c2ccccc12 236259 JBOPQACSHPPKEP-UHFFFAOYSA-N 175.187 2.093 0 50 AEAA in-vitro CSc1ccccc1NC(C)=O 1672796 AMWFIKFWXRBICX-UHFFFAOYSA-N 181.260 2.367 0 50 AEAA C/C=C/c1ccccc1O 2140904 WHGXZPQWZJUGEP-GORDUTHDSA-N 134.178 2.425 0 50 AEAA CCN[C@H](C)c1ccccc1 4549915 GJKPTDGTWOVONJ-SECBINFHSA-N 149.237 2.357 0 50 AEAA in-vitro CNCCc1ccc(Cl)cc1 11755863 VCSUCPDSYSXLEX-UHFFFAOYSA-N 169.655 2.102 0 50 AEAA in-vitro CSc1ncccc1C 13222447 PRGKIYGFVLGXPA-UHFFFAOYSA-N 139.223 2.112 0 50 AEAA in-vitro CCOc1ccc([C@H](N)CC)cc1 13330583 CXGWGKBEIXPOKA-LLVKDONJSA-N 179.263 2.495 0 50 AEAA in-vitro COc1ccccc1C1=CCNCC1 19811336 BYHRWYVRKPRAPH-UHFFFAOYSA-N 189.258 2.072 0 50 AEAA in-vitro CC1=C(C)C[C@@]2(C)N(C)C(=O)[C@]2(C)C1 45027701 QIEVKSREOPTASJ-NWDGAFQWSA-N 193.290 2.354 0 50 AEAA CC(=O)C12CCC(C(=O)O)(CC1)CC2 202699836 QLXWCPILHHAJRX-UHFFFAOYSA-N 196.246 2.001 0 50 AEAA CCOC1=N[C@H]2C=CC=C[C@H]1C=C2 216558322 BUGSPBBNCYOURA-UWVGGRQHSA-N 175.231 2.102 0 50 AEAA C[C@H]1c2cc(C=O)ccc2O[C@@H]1C 950757435 CYRJABLGGCXXSD-HTQZYQBOSA-N 176.215 2.384 0 50 AEAA CC[C@H](N)[C@]1(O)CCC[C@H](C)CC1 958528587 VTTBEXYOHQEXNO-DCAQKATOSA-N 185.311 2.055 0 50 AEAA C[C@H]1Oc2ccc(CN)cc2[C@H]1C 958718622 TXDPAAPKPRWHAR-JGVFFNPUSA-N 177.247 2.030 0 50 AEAA CCCN(CCO)C[C@@H]1CC=CCC1 41607 ATFKDGVKKZUFCY-GFCCVEGCSA-N 197.322 2.047 0 50 AEAA Oc1cc(Cl)ncc1Cl 2386405 RJKYZTVQNJPAGX-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro Nc1c(F)cccc1Br 2574362 ALZFPYUPNVLVQM-UHFFFAOYSA-N 190.015 2.170 0 50 AEAA in-vitro Sc1nc(S)c2ccccc2n1 4727935 ZIOAGVULHUBXBS-UHFFFAOYSA-N 194.284 2.207 0 50 AEAA in-vitro COC(=O)c1cccc2ncccc12 12505395 JQWVYSYQJRMDHG-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro C[C@@H](O)c1ccc(F)cc1F 12506430 KUBJARHKXBDGAA-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro Cc1cc(N)cc(Br)c1 15021091 YIZRPAWCIFTHNA-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro Fc1cc(F)nc(Br)c1 21987574 UYVKWWFAWWTABT-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA O[C@@H]1C[C@H]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@@]13C2 257357748 PROFNVHSYXPIAO-AFTWZWCASA-N 178.275 2.194 0 50 AEAA C=CC(=O)Nc1csc(C)c1 710705413 JWYWHUBDUDFWRN-UHFFFAOYSA-N 167.233 2.181 0 50 AEAA O=Cc1c(F)ccc(F)c1Cl 157232 KPYBGKSDBNMHTO-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro Cc1ccc(F)cc1F 388220 MPXDAIBTYWGBSL-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro O[C@@H](c1ccccc1)C(F)(F)F 1383797 VNOMEAQPOMDWSR-ZETCQYMHSA-N 176.137 2.282 0 50 AEAA in-vitro CCCC[C@@H](O)CCC 2034633 WOFPPJOZXUTRAU-QMMMGPOBSA-N 130.231 2.338 0 50 AEAA in-vitro CCC(=O)Nc1ccc(OC)cc1 2569231 JGOOIQJTIVEDES-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA in-vitro CC[C@@H](N)c1ccc(OC)cc1 3378498 WOEIOKRLEJXFEF-SNVBAGLBSA-N 165.236 2.105 0 50 AEAA in-vitro Cc1cccnc1C[C@@H]1CCCCN1 4234844 VOYJHTZESOYWER-NSHDSACASA-N 190.290 2.075 0 50 AEAA CC[C@@H]1CCC[C@@H](C)N1C 15442217 YGHLDCUNOYNRFR-RKDXNWHRSA-N 141.258 2.269 0 50 AEAA O=C(O)c1cnc2cc(F)ccc2c1 32099637 PXJCGANFXZBADU-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro CC(=O)CCN(C)Cc1ccccc1 47979798 QXXVHCSAINGHIK-UHFFFAOYSA-N 191.274 2.098 0 50 AEAA in-vitro FC(F)(F)c1cncc(Cl)n1 60142718 ZCRFOAFODJMVOG-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA in-vitro Nc1ccc(Cl)c(Cl)c1O 75568114 LBKNLCXXJZQFHU-UHFFFAOYSA-N 178.018 2.281 0 50 AEAA CNc1cc(Cl)nc(Cl)c1 85224345 ITRDWZKFGCLLTO-UHFFFAOYSA-N 177.034 2.430 0 50 AEAA O=C(O)C1CCC2(CC1)CC2(F)F 223643627 RVASSHNVWZETBJ-UHFFFAOYSA-N 190.189 2.287 0 50 AEAA in-vitro CCc1nc2c(Cl)ncnc2s1 306354345 QXYAYYLDSBQZMG-UHFFFAOYSA-N 199.666 2.302 0 50 AEAA NCc1cccc(C(F)(F)F)c1 1841067 YKNZTUQUXUXTLE-UHFFFAOYSA-N 175.153 2.164 0 50 AEAA in-vitro O=Cc1cc(F)ccc1Cl 2510728 SOEFVBXUNROUOX-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro Cc1cc2cccc(C(=O)O)c2o1 2581112 CEBDXRXVGUQZJK-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro C=C(C)CC/C=C/C(=O)OC 44628614 AQZHDHLQQDBSGJ-FNORWQNLSA-N 154.209 2.072 0 50 AEAA CCCC[C@H](N)c1ccccn1 53816972 KZQIWHPNHAHKQG-VIFPVBQESA-N 164.252 2.272 0 50 AEAA C[C@H](C(=O)O)[C@H]1CC[C@@H](C)C1 227553831 IHRIEQDKBIYQBC-CSMHCCOUSA-N 156.225 2.143 0 50 AEAA C[C@H](N)[C@@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31 245309405 CRBXGHPKJQFTOK-DCHHYWPUSA-N 179.307 2.406 0 50 AEAA C[S@@](=O)c1ccccc1Cl 161225 JBBMLDVMKGVUIS-JTQLQIEISA-N 174.652 2.077 0 50 AEAA c1ccc(-c2cnns2)cc1 173303 MXTVVTVVBOYKCU-UHFFFAOYSA-N 162.217 2.205 0 50 AEAA COC(=O)c1ccc(Cl)cc1F 2525305 FBSXNLLHWUMFEW-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro NCc1ccc(-c2nccs2)cc1 11886334 MWGGYXKCGLWOGT-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA in-vitro Brc1ccc2[nH]ccc2n1 14986039 KJTANNMEOBCHKP-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Cc1c(F)ccc(C=O)c1C 39062243 HAOCRTBODSLMGD-UHFFFAOYSA-N 152.168 2.255 0 50 AEAA in-vitro C[C@@H](O)c1c(Cl)cncc1Cl 98091674 KCPDCYCCMCEYQN-SCSAIBSYSA-N 192.045 2.442 0 50 AEAA in-vitro O=C(O)[C@@H]1[C@@H]2C=CCCCC[C@H]21 105293052 IVLLSPWXSARWTH-IWSPIJDZSA-N 166.220 2.063 0 50 AEAA C[C@@H]1CO[C@@](C)(C(C)(C)C)O1 397818 KTRGAJRSDNJLNB-VXNVDRBHSA-N 158.241 2.184 0 50 AEAA O=C(O)CCCc1cccs1 404469 VYTXLSQVYGNWLV-UHFFFAOYSA-N 170.233 2.155 0 50 AEAA in-vivo c1ccc2cnccc2c1 896098 AWJUIBRHMBBTKR-UHFFFAOYSA-N 129.162 2.235 0 50 AEAA endogenous,world Cc1cc(C)c(CN)c(C)c1 2524635 DGSRAILDFBJNQI-UHFFFAOYSA-N 149.237 2.071 0 50 AEAA in-vitro Fc1ccc([C@H]2CCCN2)cc1 3732220 ZDCXMSDSTZZWAX-SNVBAGLBSA-N 165.211 2.250 0 50 AEAA in-vitro CCCCC[C@H]1CCC(=O)O1 3875730 OALYTRUKMRCXNH-QMMMGPOBSA-N 156.225 2.272 0 50 AEAA endogenous,in-man C[C@@H]1C[C@@H](c2ccncc2)CCO1 8701046 WOVRQZREHGPUFQ-KOLCDFICSA-N 177.247 2.364 0 50 AEAA C[C@@H](CSc1ccccc1)C(=O)O 35756523 UFPQPCFCVBHXFQ-QMMMGPOBSA-N 196.271 2.499 0 50 AEAA in-vitro COc1cccc2scnc12 39256738 XQPAPBLJJLIQGV-UHFFFAOYSA-N 165.217 2.305 0 50 AEAA N=C(N)C1(c2ccccc2)CCC1 62780144 IGMOSBAMSAZCBJ-UHFFFAOYSA-N 174.247 2.044 0 50 AEAA O=Cc1ccccc1C(F)F 66324270 LRGWXJJJRNOVQA-UHFFFAOYSA-N 156.131 2.437 0 50 AEAA in-vitro O=Cc1ccc(-c2ncco2)cc1F 307225113 CHNVAMKQXXIFCZ-UHFFFAOYSA-N 191.161 2.293 0 50 AEAA CC[C@@H]1S[C@H](C)C[C@H](O)[C@@H]1C 822743041 DMTMCTVSIABXHQ-XGEHTFHBSA-N 174.309 2.287 0 50 AEAA CCN(CC)c1ccc(C=O)c(O)c1 225875 XFVZSRRZZNLWBW-UHFFFAOYSA-N 193.246 2.051 0 50 AEAA in-vitro C[C@](O)(c1ccccc1)C1CC1 1708366 ODESSVLMCLJHHD-NSHDSACASA-N 162.232 2.304 0 50 AEAA CCC[S@](=O)c1ccccc1 4797172 QVRZWGALJMYTDQ-LLVKDONJSA-N 168.261 2.204 0 50 AEAA CCNC(=O)c1ccc(C)c(C)c1 5456476 QYZHMJWQHHPUMY-UHFFFAOYSA-N 177.247 2.053 0 50 AEAA O=Cc1cccc2ccncc12 14983099 KPYBESJNSLIHRF-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro CNCCOc1cccc(C(C)C)c1 19094299 GVDLSLFIXNOTER-UHFFFAOYSA-N 193.290 2.408 0 50 AEAA in-vitro Oc1cccc(F)c1Cl 21304466 YIENEZQWQPFHQN-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro CCCCC(C)(OC)OC 34204450 ODSPNHGNZACTDA-UHFFFAOYSA-N 146.230 2.186 0 50 AEAA COc1cc(C)c(Cl)cc1N 36199002 KXEKUVPQDXOCBG-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA in-vitro COC(=O)c1cccc2c1CCCC2 79207446 SBFXBOWHTPTFTK-UHFFFAOYSA-N 190.242 2.352 0 50 AEAA in-vitro Nc1ccc2c(Cl)cncc2c1 113475874 AUISSIBIDREFPU-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA NC[C@@H]1CCCc2ccccc2C1 144831381 YAJFCOBDKHSZJI-SNVBAGLBSA-N 175.275 2.140 0 50 AEAA CNC(=O)Oc1c(C)cccc1C 1732625 MDBNKWFNKMCVBW-UHFFFAOYSA-N 179.219 2.022 0 50 AEAA COCCNCc1ccccc1Cl 2555539 ZSUIQDROWOFXRG-UHFFFAOYSA-N 199.681 2.076 0 50 AEAA NCc1cc(F)ccc1C(F)(F)F 2560182 ZRDWPCJUMDGSCG-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro Fc1ccc(C(F)(F)F)cn1 3880144 UUODQIKUTGWMPT-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro O=C1O[C@H]2C=C[C@]34CCCC[C@@]3(C2)[C@H]14 247796513 CXNXNXXGGPRISM-BSJXLVFVSA-N 190.242 2.048 0 50 AEAA CCC(=O)N1CCCC[C@@H]1C(F)F 307205965 GZXYFFRFUIDCSM-SSDOTTSWSA-N 191.221 2.043 0 50 AEAA Cc1ccc2oc(C)cc(=O)c2c1 40326 ICLIZHYTACTNJW-UHFFFAOYSA-N 174.199 2.410 0 50 AEAA CCC(=O)C(F)(F)C(F)(F)F 1675403 GODCHPKYUKOQKA-UHFFFAOYSA-N 176.084 2.163 0 50 AEAA in-vitro CCCC(=O)C(C)(C)C 1680783 PYCHXHVFOZBVEY-UHFFFAOYSA-N 128.215 2.402 0 50 AEAA in-vitro OCc1cccc2ccccc12 1680841 PBLNHHSDYFYZNC-UHFFFAOYSA-N 158.200 2.332 0 50 AEAA in-man,metabolite C[C@H]1C[C@H](N)CC(C)(C)C1 2566230 ZGMQLPDXPUINCQ-YUMQZZPRSA-N 141.258 2.160 0 50 AEAA S=c1ccc(Cl)c[nH]1 5426296 FNXPASNYGUMVGZ-UHFFFAOYSA-N 145.614 2.398 0 50 AEAA in-vitro Cc1cc(Cl)nc(C)c1C(=O)O 33570027 RBEYJNUECZLISX-UHFFFAOYSA-N 185.610 2.050 0 50 AEAA in-vitro Cc1cncc(C)c1Cl 34596254 KQZPYCAYJQTSMV-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA in-vitro Cc1cc(C)cc([C@H](C)N)c1 37746147 BWGRGXSRUZMWFO-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro C[Si](C)(C)c1ncccc1Cl 169835924 XNOIHNJGVIXXDI-UHFFFAOYSA-N 185.730 2.280 0 50 AEAA in-vitro C[C@@](F)(C(=O)O)c1ccccc1F 219660010 ALIKFIPIMXLVAV-VIFPVBQESA-N 186.157 2.095 0 50 AEAA O=C1CS[C@@H](c2cccs2)C1 149347 GSSLTFJARJISDG-MRVPVSSYSA-N 184.285 2.495 0 50 AEAA in-vitro COc1cc(C)c(C=O)c(C)c1C 342519 BTOFIDLWQJCUJG-UHFFFAOYSA-N 178.231 2.433 0 50 AEAA in-vitro C[C@H](N)[C@@H](C)c1ccccc1 1670066 BKRHEVJTTWAYFJ-BDAKNGLRSA-N 149.237 2.137 0 50 AEAA in-vitro NCCCCCCCCCCCN 1689803 KLNPWTHGTVSSEU-UHFFFAOYSA-N 186.343 2.415 0 50 AEAA in-vitro Nc1[nH]ncc1-c1ccc(Cl)cc1 4234983 CTDDRNREDMYWMI-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro Cc1c(Cl)cccc1NC(N)=O 19269339 WLRTWKLFJILMSU-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA in-vitro N[C@H]1CCc2cc(Cl)ccc21 19810478 CCNOGOGUHOMLMI-VIFPVBQESA-N 167.639 2.286 0 50 AEAA in-vitro CCCCC1=NC(=O)C2(CCCC2)N1 21301285 IWKWOYOVCXHXSS-UHFFFAOYSA-N 194.278 2.018 0 50 AEAA in-vitro C=Cc1ccc2c(c1C)COC2=O 113484796 PYFRWRLVRDXGPN-UHFFFAOYSA-N 174.199 2.308 0 50 AEAA O=Cc1ccc(Cl)s1 165421 VWYFITBWBRVBSW-UHFFFAOYSA-N 146.598 2.214 0 50 AEAA in-vitro Cc1ccc(O[C@H](C)C(=O)O)cc1C 372216 UIOGKMYERRPYJZ-SECBINFHSA-N 194.230 2.155 0 50 AEAA in-vitro CC(C)[C@@H]1CCCC(=O)C1 3074766 AFFBXUKVORMWSC-MRVPVSSYSA-N 140.226 2.402 0 50 AEAA in-vitro CC(C)(C)c1cc(N)ccc1O 34530712 LJXDFLGENKUMOA-UHFFFAOYSA-N 165.236 2.272 0 50 AEAA in-vitro C[C@H]1CCC[C@H](C)N1CCCCCN 49580612 SUKGAHDFSLAYEI-RYUDHWBXSA-N 198.354 2.378 0 50 AEAA O=C(c1ccccc1)[C@@H]1CCCCN1 58327472 OXNQBVSEZJBIRI-NSHDSACASA-N 189.258 2.011 0 50 AEAA in-vitro Cc1ccc(C)c2oc(N)nc12 62498497 IGPKXXVDZMFXCB-UHFFFAOYSA-N 162.192 2.027 0 50 AEAA CCCC[C@@H](N)C(F)(F)F 67794480 XRRYXZXWFBPGEJ-RXMQYKEDSA-N 155.163 2.066 0 50 AEAA C1C[C@H]2C[C@H]1[C@H]1[C@H]3C[C@@H](N=N3)[C@H]21 257356364 HQSFSKLPFQTRTG-HMELBQQSSA-N 162.236 2.255 0 50 AEAA O=C(O)c1ccc2occc2c1 158633 GTWXSZIQNTUNKR-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA in-vitro c1ccc(-c2cncnc2)cc1 331229 LVXOXXGCJHYEOS-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA CC1(C)[C@H]2CCC(=O)[C@@H]1C2 1721658 XZFDKWMYCUEKSS-BQBZGAKWSA-N 138.210 2.012 0 50 AEAA biogenic,in-vitro Oc1cccc(OCC(F)(F)F)c1 34962440 PZZNHAZMDITYQC-UHFFFAOYSA-N 192.136 2.333 0 50 AEAA in-vitro Cc1ccc2ncccc2c1C=O 49584877 POMOLFSWXMCPFP-UHFFFAOYSA-N 171.199 2.356 0 50 AEAA in-vitro CCN[C@@H](C)[C@H](O)c1ccc(C)cc1 69939722 AQJDADTYOSUEIK-JQWIXIFHSA-N 193.290 2.026 0 50 AEAA in-vitro CCc1cccc(C(=O)[C@@H](C)NC)c1 95215376 XKZMMQQSZJUMDL-SECBINFHSA-N 191.274 2.040 0 50 AEAA in-vitro C=C(OCC)c1ccc(Cl)nn1 200316297 PUIMNZWLBCNVQC-UHFFFAOYSA-N 184.626 2.137 0 50 AEAA in-vitro O=C(O)C[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]21 247420412 RAVVDTHJQRTLQN-LADJIXMOSA-N 192.258 2.309 0 50 AEAA CC(C)N(C)[C@@H]1CC(=O)CCC1(C)C 725358942 CRAIPNQGWQZGSJ-LLVKDONJSA-N 197.322 2.474 0 50 AEAA COC(C)(/C=C/C(F)(F)F)OC 1535645852 OVKBRBNMHZMHNH-SNAWJCMRSA-N 184.157 2.114 0 50 AEAA Fc1ccc(CCc2cc[nH]n2)cc1 2325871780 ZGKDNGBHWMEWLQ-UHFFFAOYSA-N 190.221 2.334 0 50 AEAA COC(=O)Cc1ccc(Cl)cc1 398512 WWIYGBWRUXQDND-UHFFFAOYSA-N 184.622 2.056 0 50 AEAA Cc1cc(C)c2cccc(N)c2n1 781950 YRONTRGVBHTTPM-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA C[C@@H](CO)C1CCCCC1 1571260 IRIVQXLOJHCXIE-QMMMGPOBSA-N 142.242 2.195 0 50 AEAA C1CCC2(CC1)CCNCC2 1581015 LIZKZVQBLDHKCY-UHFFFAOYSA-N 153.269 2.320 0 50 AEAA in-vitro CCNC/C=C/c1ccccc1 8227090 DIMUXHUOCLCTEV-RMKNXTFCSA-N 161.248 2.309 0 50 AEAA in-vitro CC(F)(F)OCC(F)(F)F 8698362 LUGFHDZVRRASHY-UHFFFAOYSA-N 164.073 2.178 0 50 AEAA in-vitro O=Cc1nc(Cl)ccc1Cl 34499733 AXJGZYKXECWPOM-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro CCOc1c(F)ccc(O)c1F 38529946 CCNBSCYSXFZNAU-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA N[C@@H](C1CCCC1)C(F)(F)F 72275008 AODCHWTZHXHHJG-LURJTMIESA-N 167.174 2.066 0 50 AEAA in-vitro CCCC(=O)[C@H]1CC1(C)C 232911854 DEXFTOZMPWWWDE-SSDOTTSWSA-N 140.226 2.402 0 50 AEAA NC1(C2CC2)CCCCCC1 306777794 OLBKNMZHDLJIOW-UHFFFAOYSA-N 153.269 2.448 0 50 AEAA Oc1ccc(Cl)c(F)c1 409351 XLHYAEBESNFTCA-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro C1CC2CCC1C2 1592366 UMRZSTCPUPJPOJ-UHFFFAOYSA-N 96.173 2.197 0 50 AEAA in-vitro OCCSc1ccccc1Cl 1737166 WBNFYRVNKHYAMO-UHFFFAOYSA-N 188.679 2.424 0 50 AEAA Clc1ccccc1C1OCCO1 3063379 GAZHHIWZNZPXQM-UHFFFAOYSA-N 184.622 2.385 0 50 AEAA CCC(=O)NCc1ccc(Cl)cc1 3095033 PWBNDMWSJOLKMW-UHFFFAOYSA-N 197.665 2.366 0 50 AEAA O=C1N=NC(=O)N1c1ccccc1 3957569 ISULLEUFOQSBGY-UHFFFAOYSA-N 175.147 2.199 0 50 AEAA in-vitro CCN(CC)c1ccc(CCN)cc1 11755872 CVTJQHIPOJCVSQ-UHFFFAOYSA-N 192.306 2.034 0 50 AEAA CCCn1nc(N)c2ccccc21 19092512 VSDCEYSYGFYJES-UHFFFAOYSA-N 175.235 2.029 0 50 AEAA in-vitro CN[C@@]1(C)[C@H]2CC[C@H](C2)C1(C)C 38143012 IMYZQPCYWPFTAG-YWVKMMECSA-N 167.296 2.421 0 50 AEAA in-vitro CC(C)(C)c1nnc(Cl)s1 71050554 WXRKAOGJPGTSMQ-UHFFFAOYSA-N 176.672 2.489 0 50 AEAA COc1ccc(C=O)c(Cl)c1C 238377254 YCINTYQPISYGFC-UHFFFAOYSA-N 184.622 2.470 0 50 AEAA CC(C)(C)O[C@H]1C[C@H](CN)C1(C)C 1535542662 GIOVKRGQJUDEFL-BDAKNGLRSA-N 185.311 2.175 0 50 AEAA Cc1cccnc1Cl 403383 RKVUCIFREKHYTL-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA Cc1cc(Cl)c2ccccc2[n+]1[O-] 2566614 XBWHLIXOPMBWRQ-UHFFFAOYSA-N 193.633 2.435 0 50 AEAA N[C@@H]1CCC[C@H]1OCc1ccccc1 2572634 JIMSXLUBRRQALI-VXGBXAGGSA-N 191.274 2.083 0 50 AEAA in-vitro C[C@@H](CN)Oc1ccccc1Cl 11946123 JXMKQIVAKQTVJV-ZETCQYMHSA-N 185.654 2.066 0 50 AEAA in-vitro Cc1ccc(O[C@@H]2CCCNC2)cc1 12359849 XLKBIUMAMUGELV-GFCCVEGCSA-N 191.274 2.126 0 50 AEAA Nc1nc(Cl)nc(Cl)c1Cl 22116117 GLDNZPLPEYLLNS-UHFFFAOYSA-N 198.440 2.019 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@H]1c1cccc(F)c1 37380518 WRSJNCVKPWFCPM-IUCAKERBSA-N 180.178 2.014 0 50 AEAA CCOC(=O)N1C=CC=CC=C1 71786877 CABWYTRTVSNYIF-UHFFFAOYSA-N 165.192 2.042 0 50 AEAA CC1(C)CC[C@@H]2[C@H]3[C@@H]2[C@@H]31 257358616 VJYHYFYEGVQSQY-HZFNTPMKSA-N 122.211 2.298 0 50 AEAA CCCOc1nccc(O)c1Cl 261494144 QWEHXJCEGZVXHJ-UHFFFAOYSA-N 187.626 2.229 0 50 AEAA c1cn(C2CC2)c(C2CCOCC2)n1 1875249801 BVZGHTMBOTYAGN-UHFFFAOYSA-N 192.262 2.112 0 50 AEAA CCc1[nH]c(C)c(C(C)=O)c1C 225583 USXUHJDVFUTRSC-UHFFFAOYSA-N 165.236 2.397 0 50 AEAA C[C@H]1CO[C@](C)(C(C)(C)C)O1 397815 KTRGAJRSDNJLNB-CBAPKCEASA-N 158.241 2.184 0 50 AEAA Fc1ccc([C@@H]2CCCNC2)cc1 2577375 NKQDGXBXNNRWPR-SNVBAGLBSA-N 179.238 2.293 0 50 AEAA CC1(C)CCCC(=O)C1 5017648 ZVJQBBYAVPAFLX-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro O=c1nc(-c2ccccc2)ss1 36448506 LKDWQHQNDDNHSC-UHFFFAOYSA-N 195.268 2.232 0 50 AEAA C1=CCCC=CC1 60027166 HQGYGGZHZWXFSI-UHFFFAOYSA-N 94.157 2.283 0 50 AEAA CC(=O)c1cccnc1OC(C)C 96530023 LOOAHXGDWRARBF-UHFFFAOYSA-N 179.219 2.071 0 50 AEAA in-vitro CCOC(=N)c1ccccc1 100005648 CQBWPUJYGMSGDU-UHFFFAOYSA-N 149.193 2.048 0 50 AEAA CO[C@H]1CCC[C@@]2(C)C[C@H]12 101137955 QZXZUAYLHDQEQQ-VGMNWLOBSA-N 140.226 2.212 0 50 AEAA Cc1cc(C(=O)O)cc2c1CCC2 238528596 NAXGLUYGKXUKII-UHFFFAOYSA-N 176.215 2.182 0 50 AEAA CC(=O)c1ccc2cc(N)cnc2c1 498047735 OAUFVQZQJSYAFX-UHFFFAOYSA-N 186.214 2.020 0 50 AEAA O=C1CCC(OC(F)(F)F)CC1 888088138 SHUOFWYUHNSVHO-UHFFFAOYSA-N 182.141 2.035 0 50 AEAA CC[C@H](N)[C@@]1(O)CCCC[C@@H]1CC 958528469 UAGHDDIVMAXNCH-GARJFASQSA-N 185.311 2.055 0 50 AEAA C[C@H]1CCCC[C@@H]1CC(=O)O 392268 XZOWBIJUQVPEKP-JGVFFNPUSA-N 156.225 2.287 0 50 AEAA CCC[C@H]1CCCCN1C 1585344 CUBHREGSQFAWDJ-VIFPVBQESA-N 141.258 2.271 0 50 AEAA biogenic,in-vitro CSC(C)(C)C 1632450 CJFVCTVYZFTORU-UHFFFAOYSA-N 104.218 2.148 0 50 AEAA in-vitro O=C(O)/C=C\c1ccc2c(c1)CCC2 12416473 ZWQQSSDIRQRRNW-ALCCZGGFSA-N 188.226 2.273 0 50 AEAA CCCCNc1cc(Cl)ncn1 15021172 LHMGITJOGBLZHD-UHFFFAOYSA-N 185.658 2.342 0 50 AEAA in-vitro COC(=O)c1cc(Cl)cs1 38540778 DBSDMUDVYMHEEN-UHFFFAOYSA-N 176.624 2.188 0 50 AEAA in-vitro Cc1cc(CN)c(Cl)cc1F 79387434 CYWJZHFCUIDVCU-UHFFFAOYSA-N 173.618 2.246 0 50 AEAA c1cc2c([nH]1)CCC[C@@H]2NC1CC1 725272030 LTPORDSBIOABQX-NSHDSACASA-N 176.263 2.144 0 50 AEAA c1cc2[nH]cc(-c3cncnc3)c2cn1 1875290239 IGKYEMIZTBNOBY-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA CCCC[C@H](O)CCC 1693862 WOFPPJOZXUTRAU-MRVPVSSYSA-N 130.231 2.338 0 50 AEAA in-vitro O[C@@H]1CCC[C@H](C(F)(F)F)C1 2145728 WGZGFRDYYXKLRB-NTSWFWBYSA-N 168.158 2.100 0 50 AEAA in-vitro COc1ccc(Cl)cc1C=O 2166213 HXTWDGGMXZXOIV-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro Cc1cc(C)c2sc(N)nc2c1 2455743 AKPWHGBCJISNKZ-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA in-vitro CC[C@@H](C)[C@H](C(=O)O)n1cccc1 22172248 PKQHKIWRQMZUHQ-RKDXNWHRSA-N 181.235 2.160 0 50 AEAA in-vitro Nc1cccc2c1CCCCC2=O 35854955 VNZOYEIMPFFVOO-UHFFFAOYSA-N 175.231 2.178 0 50 AEAA Oc1ccc(Cl)c(F)c1F 96373344 HVLUXBQZVNQLTE-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro CCOCP(=O)(OCC)OCC 150225046 PELDURRTQRGRMV-UHFFFAOYSA-N 196.183 2.247 0 50 AEAA in-vitro OC[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2 238809028 HSPPHIJMDJLXOW-CKIJPRSSSA-N 184.254 2.287 0 50 AEAA CCSc1nc2cc(O)ccc2[nH]1 442229 ZQBDQTSBJMYKAW-UHFFFAOYSA-N 194.259 2.381 0 50 AEAA ClC1=CCCC1 2539329 UJUIJZWQFDQKHO-UHFFFAOYSA-N 102.564 2.293 0 50 AEAA in-vitro O=C(c1ccccc1)c1cc[nH]c1 2577864 DSNSKSWTLGZGAN-UHFFFAOYSA-N 171.199 2.246 0 50 AEAA in-vitro O=C(O)[C@@H]1CCC=CCCC1 3850319 KXJSFMMHUAFBLF-MRVPVSSYSA-N 154.209 2.208 0 50 AEAA Cc1[nH]nc(Nc2ccccc2)c1N 19091232 LLTULYHJQNFOLD-UHFFFAOYSA-N 188.234 2.044 0 50 AEAA in-vitro Clc1ccc2[nH]c(Cl)nc2n1 35269977 CKQVHGHQFAOFNJ-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA c1csc(CN2CCCC2)c1 39286391 WNJQTXGJPVTGHK-UHFFFAOYSA-N 167.277 2.344 0 50 AEAA in-vitro c1ccc(OCCNC2CCC2)cc1 44481967 SZLNMXJCBIGGNE-UHFFFAOYSA-N 191.274 2.208 0 50 AEAA O=Cc1c[nH]c2ncc(Cl)cc12 44712672 NKTDCYOZPANZSE-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro Oc1ccnc(Cl)c1Cl 72265979 OIIQOSKJOINELL-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA in-vitro CCc1ccccc1-n1cccn1 148273214 JQUCMAASWIRGKY-UHFFFAOYSA-N 172.231 2.435 0 50 AEAA CC(F)(F)c1nccc(Cl)n1 149683332 FWEWFQXXBHTFEL-UHFFFAOYSA-N 178.569 2.242 0 50 AEAA COc1ccc(F)nc1C(F)(F)F 238354953 BXPSTRZDNBWBHO-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA c1ccc(CN2CC3CC2C3)cc1 1775988865 NAGDKWSRCPRPNL-UHFFFAOYSA-N 173.259 2.281 0 50 AEAA C[C@@H](CCc1ccccc1)C(=O)O 404933 OCKZHEXBLOOGOC-VIFPVBQESA-N 178.231 2.340 0 50 AEAA in-vitro Cc1ccoc1C(=O)NC(C)(C)C 482078 VNRLMHZVLBEIAM-UHFFFAOYSA-N 181.235 2.116 0 50 AEAA Clc1cnc(-c2ccco2)cn1 22002403 UNKRNSBYPINYEV-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA in-vitro Clc1ccnc2ccncc12 26459825 GKEOOUFCVWEWHA-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro Fc1ccc2nc(Cl)sc2n1 221288906 KFNUEJNNQXSRAI-UHFFFAOYSA-N 188.614 2.484 0 50 AEAA Cn1ccc2c(F)c(C=O)c(F)cc21 255189016 NEXOMCORLFUQOE-UHFFFAOYSA-N 195.168 2.269 0 50 AEAA in-vitro C=CC(=O)N[C@H](C)[C@@]12CCCC[C@H]1C2 709247540 OKHGXPSPWHUTCW-SCVCMEIPSA-N 193.290 2.257 0 50 AEAA CC[C@@H]1CCC(=O)C[C@@H]1N(C)C(C)C 725361254 MRCYPDSPEPVLPY-PWSUYJOCSA-N 197.322 2.474 0 50 AEAA O=Cc1cccc(Cl)c1F 157233 YAOZCMANASAVFN-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA COc1ccc(-c2cn[nH]c2)cc1 1504443 ULHLFXBETPFBLH-UHFFFAOYSA-N 174.203 2.085 0 50 AEAA in-vitro Cc1cccc2[nH]ccc12 2141018 PZOUSPYUWWUPPK-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA in-vitro CC(C)c1cncnc1Cl 19091765 JIJKLBPLJOCNKC-UHFFFAOYSA-N 156.616 2.253 0 50 AEAA in-vitro O=C(O)/C=C\c1cc(F)cc(F)c1 32156162 MBAWRXICVNIUGY-UPHRSURJSA-N 184.141 2.063 0 50 AEAA OC1CC(c2ccccc2F)C1 37461720 VHXUJYIIQIRAEB-UHFFFAOYSA-N 166.195 2.064 0 50 AEAA in-vitro COC(=O)N1[C@@]23CC=CC[C@@]12CCC3 101042579 FPTDYNULBOIRFZ-FOSCPWQOSA-N 193.246 2.080 0 50 AEAA c1cc(-c2ccsc2)n[nH]1 141706 UOAGMESLUAMTIP-UHFFFAOYSA-N 150.206 2.138 0 50 AEAA in-vitro COC(=O)/C=C/c1ccc(F)cc1 567266 HSNCAEKOZRUMTB-QPJJXVBHSA-N 180.178 2.012 0 50 AEAA in-vitro CC[C@@H]1CCCCN1CC 15781590 LQCZNKVBDCESJY-SECBINFHSA-N 141.258 2.271 0 50 AEAA CCOC(=O)/C=C\Cc1ccccc1 31688727 LYZBCBTUPJJIKA-POHAHGRESA-N 190.242 2.348 0 50 AEAA in-vitro CN1C(=O)[C@@]2(C)C=C[C@@H]1c1ccccc12 39647271 UJLYUVKEQNRKTP-YPMHNXCESA-N 199.253 2.027 0 50 AEAA Fc1nccc(C(F)(F)F)c1F 66323384 ZOMVJIOHXSXCIP-UHFFFAOYSA-N 183.079 2.379 0 50 AEAA in-vitro C=Cc1c(Cl)ccnc1O 584884033 HMSYEWAUTXFFCO-UHFFFAOYSA-N 155.584 2.084 0 50 AEAA CC(C)(C)N1[C@H]2CCCC[C@@H]21 585681221 VMGKJWTXAIZYAT-IUCAKERBSA-N 153.269 2.412 0 50 AEAA CC(C)(C)[C@H]1CCC(=O)[C@@](C)(O)C1 347920 VFSXLWIJXGMBMM-KWQFWETISA-N 184.279 2.153 0 50 AEAA Oc1cccc(Br)c1 388034 MNOJRWOWILAHAV-UHFFFAOYSA-N 173.009 2.155 0 50 AEAA in-vitro O=C(O)CCCCCCCCCO 1529517 YJCJVMMDTBEITC-UHFFFAOYSA-N 188.267 2.184 0 50 AEAA biogenic,in-vitro Brc1ccoc1 2141003 LXWLEQZDXOQZGW-UHFFFAOYSA-N 146.971 2.042 0 50 AEAA in-vitro O=C1CCCNc2ccccc21 4244951 NKRKBYFBKLDCFB-UHFFFAOYSA-N 161.204 2.075 0 50 AEAA in-vitro Fc1cc(F)cc(S)c1 4255444 LFYVNHDFVIPZHV-UHFFFAOYSA-N 146.161 2.254 0 50 AEAA in-vitro Cc1cc(C)cc(OC[C@H](C)N)c1 4779406 DPLCQNGJZJXXPM-JTQLQIEISA-N 179.263 2.029 0 50 AEAA in-vitro O=C1CC[C@H]1COCc1ccccc1 34450111 ZHZONFNMAUYUJB-NSHDSACASA-N 190.242 2.182 0 50 AEAA CC(C)[C@@H]1CCCC1=O 60710755 RKZBBVUTJFJAJR-ZETCQYMHSA-N 126.199 2.012 0 50 AEAA in-vitro O=[N+]([O-])c1cc2c(cc1Cl)NCC2 142044547 HTTPYSPFYDKFME-UHFFFAOYSA-N 198.609 2.216 0 50 AEAA in-vitro OCc1csc(C(F)(F)F)c1 149145595 JHPPIFOSKSRKDK-UHFFFAOYSA-N 182.166 2.259 0 50 AEAA in-vitro CNC(=O)C[C@@H](C)CC(C)(C)C 202892583 LNJVUXGLVYQWLB-MRVPVSSYSA-N 171.284 2.195 0 50 AEAA COCCN1CCC[C@H]2CCCC[C@H]21 334152004 UMRSOSLEDUQYAD-VXGBXAGGSA-N 197.322 2.287 0 50 AEAA NNc1ccnc2cc(Cl)ccc12 119621 TWJRTPKEHPDDPG-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA in-vitro CCN(CC)c1ccc(C=O)cc1 157147 MNFZZNNFORDXSV-UHFFFAOYSA-N 177.247 2.345 0 50 AEAA in-vitro COc1ccc(C(F)(F)F)cn1 166547 KNIGTEGBOBDGKP-UHFFFAOYSA-N 177.125 2.109 0 50 AEAA in-vitro Cc1cnc(Cl)s1 2507113 RTEUDRWHKUPKJB-UHFFFAOYSA-N 133.603 2.105 0 50 AEAA in-vitro CCCNCc1ccc(F)cc1 7262376 QXJDUPVWQCCQKO-UHFFFAOYSA-N 167.227 2.325 0 50 AEAA in-vitro Clc1c[nH]c2ncccc12 8729948 PKFDDUMFTQHVFY-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Clc1cc2cc[nH]c2cn1 34372999 XAIYMAHUJMVDHR-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro Nc1cccc(Oc2cccnc2)c1 83119796 PCNTXUIVKMMPKB-UHFFFAOYSA-N 186.214 2.456 0 50 AEAA in-vitro COC(=O)Oc1ccc(C)c(F)c1 147458004 YGGYLEPAOGJZQK-UHFFFAOYSA-N 184.166 2.279 0 50 AEAA CNc1cccc(NC)c1Cl 149531869 JCQOUSISYGYBGO-UHFFFAOYSA-N 170.643 2.423 0 50 AEAA O=C(c1ccccc1)c1ccncc1 247037 SKFLCXNDKRUHTA-UHFFFAOYSA-N 183.210 2.313 0 50 AEAA Nc1cc2ccccc2cc1C(=O)O 336737 XFXOLBNQYFRSLQ-UHFFFAOYSA-N 187.198 2.120 0 50 AEAA CSc1ccc(C(=O)O)cc1 388275 KWHCPERWLHBLOT-UHFFFAOYSA-N 168.217 2.107 0 50 AEAA in-vitro CC(=O)CC(C)(C)C 1587723 AZASWMGVGQEVCS-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA in-vitro CC[C@H](C)C(=O)C(C)C 2166516 PZAPVPGZDHJUTO-ZETCQYMHSA-N 128.215 2.258 0 50 AEAA in-vitro CCC[C@](C)(O)C(C)C 2168947 CGWJMIUMPDDHQC-QMMMGPOBSA-N 130.231 2.194 0 50 AEAA C[C@@H]1C[C@H](c2nc(N)cs2)CCO1 2490132 NBHODAAVXPBHNK-RNFRBKRXSA-N 198.291 2.008 0 50 AEAA C[C@H](O)[C@@H](C)c1ccccc1 2559792 KDNYCTPSPZHJQF-BDAKNGLRSA-N 150.221 2.171 0 50 AEAA O[C@H]1CCCC[C@@H]1C(F)(F)F 2575350 BGAGPUHWVOHHTP-WDSKDSINSA-N 168.158 2.100 0 50 AEAA in-vitro COc1cc(C)cc(OC)c1 12341538 RIZBLVRXRWHLFA-UHFFFAOYSA-N 152.193 2.012 0 50 AEAA biogenic,in-man CCn1c([C@H](C)N)nc2ccccc21 19734271 SDFPVEUOZARWAI-QMMMGPOBSA-N 189.262 2.076 0 50 AEAA in-vitro COc1ccc2nc(N)c(C)cc2c1 32099234 SSTMAHSBGVTIPV-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA in-vitro CC1(N)CCCCCC1 34327613 PIBQUPOHNJFBQR-UHFFFAOYSA-N 127.231 2.058 0 50 AEAA in-vitro Cc1cccnc1C(=O)C(C)C 43616262 GEGVDXNPHBHRGV-UHFFFAOYSA-N 163.220 2.229 0 50 AEAA CSc1ncc(C)c(Cl)n1 82399247 QZXWPYARYIQHIS-UHFFFAOYSA-N 174.656 2.160 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@H](CN)[C@H]1C2 100408561 SYJBFPCQIJQYNV-XHNCKOQMSA-N 153.269 2.017 0 50 AEAA Cc1cc(F)ccc1CC1(N)CC1 163429887 NHYZSFTVIKAQEI-UHFFFAOYSA-N 179.238 2.168 0 50 AEAA CCNc1cc(NC(C)=O)ccc1C 135238 MRNDZGBBVKUGJY-UHFFFAOYSA-N 192.262 2.385 0 50 AEAA Oc1ccc(F)cc1Cl 388394 IGYXYGDEYHNFFT-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro Fc1ccc(-c2nnc(S)o2)cc1 407645 XKMWJXQWLNRDRC-UHFFFAOYSA-N 196.206 2.164 0 50 AEAA in-vitro CCc1ccccc1 968270 YNQLUTRBYVCPMQ-UHFFFAOYSA-N 106.168 2.249 0 50 AEAA in-man Nc1nc2c(s1)CCCCCC2 2533978 WGULVBTUKIEYSA-UHFFFAOYSA-N 182.292 2.384 0 50 AEAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O 4228277 NOOLISFMXDJSKH-UTLUCORTSA-N 156.269 2.440 0 50 AEAA endogenous,in-man O=C1CCP(c2ccccc2)CC1 5485202 BECOPHRLDVQPNZ-UHFFFAOYSA-N 192.198 2.157 0 50 AEAA N[C@@H]1CCc2ccc(Cl)cc21 8699602 RDDLLTZZPGSGPO-SECBINFHSA-N 167.639 2.286 0 50 AEAA CC1CCC([C@H](C)O)CC1 31319335 KAUADGCMTGZSPE-MGURRDGZSA-N 142.242 2.194 0 50 AEAA CC(C)(C)c1c[nH]c(C=O)c1 39062071 NRTNYQGLBBFPSC-UHFFFAOYSA-N 151.209 2.125 0 50 AEAA C/C(=C\C1CCCC1)C(=O)O 44222173 CJCPUSYBAQVMQR-VOTSOKGWSA-N 154.209 2.208 0 50 AEAA in-vitro Fc1cccc2[nH]c(Cl)nc12 45238564 ZFSLVIPTTSYCLG-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro C[C@@H]1CNC[C@@H]1c1ccccc1 76593971 RNWURHRRQATWCP-KOLCDFICSA-N 161.248 2.010 0 50 AEAA in-vitro CC1(C)CC(=O)Nc2cc(F)ccc21 95496148 KRNLKGNECZGVPJ-UHFFFAOYSA-N 193.221 2.446 0 50 AEAA in-vitro O=C1CC[C@H](c2ccccc2)C(=O)C1 101174127 PZLUHOIVGBWDBW-LLVKDONJSA-N 188.226 2.092 0 50 AEAA Sc1ccncc1Br 132960813 JXMSCHXZXYCDEM-UHFFFAOYSA-N 190.065 2.133 0 50 AEAA in-vitro Cc1oc2c(c1C(=O)O)CCCC2 287975 BBXHUEFHBLFIMD-UHFFFAOYSA-N 180.203 2.165 0 50 AEAA in-vitro C[C@@H](O)COc1ccccc1Cl 1641214 JEESPINTVCBSTA-SSDOTTSWSA-N 186.638 2.100 0 50 AEAA COc1ccc(C(=O)O)cc1Cl 2146858 IBCQUQXCTOPJOD-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro CCc1ccccc1OC 2512354 NIEHEMAZEULEKB-UHFFFAOYSA-N 136.194 2.258 0 50 AEAA in-vitro COC(=O)c1cc2cccc(C)c2[nH]1 2539076 PMDNIVYCPCHSRL-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 2559675 GBZZEXCOEXFISD-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro Cc1cc(F)c(F)c(F)c1 2580765 UHIGHLGTNVYXOP-UHFFFAOYSA-N 146.111 2.412 0 50 AEAA COc1cccc(Cl)c1C(=O)O 2581982 JUOHBAJZQDTICO-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro COc1cccc(NC(=O)C(C)C)c1 5284470 KMKVLNCVPSSCDL-UHFFFAOYSA-N 193.246 2.290 0 50 AEAA Cc1ccc(N)c(C)c1F 15443458 UEOKJCQUYGQDFD-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA COC(=O)c1ccc(F)c(Cl)c1 20220766 RUTYNTBIMOCJMW-UHFFFAOYSA-N 188.585 2.266 0 50 AEAA in-vitro CSc1ccc(C(N)=S)cc1 33488662 IDYRNDBLKJUGKW-UHFFFAOYSA-N 183.301 2.043 0 50 AEAA Cc1cc(O)ccc1OC(C)C 36194375 VPUSJXQFLISVBT-UHFFFAOYSA-N 166.220 2.488 0 50 AEAA in-vitro COC(=O)c1cnc2ccccc2c1 157413 CWRATHCADZOYAT-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro Cn1cnnc1-c1ccc(Cl)cc1 381812 UIZGKAWLCWVWFO-UHFFFAOYSA-N 193.637 2.136 0 50 AEAA in-vitro Cc1ccc(NC(=O)N(C)C)cc1C 396793 WHCJHUNXJNPVFA-UHFFFAOYSA-N 192.262 2.397 0 50 AEAA Nc1cccc(Cl)c1F 403487 XWBTZHDDWRNOQH-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA in-vitro O=C1CCNc2cc(Cl)ccc21 404557 HOLTZTRNTRXTNX-UHFFFAOYSA-N 181.622 2.338 0 50 AEAA in-vitro OCCc1cccc2ccccc12 967226 RXWNCMHRJCOWDK-UHFFFAOYSA-N 172.227 2.375 0 50 AEAA in-vitro Clc1ccc([C@@H]2CCNC2)cc1 2243530 MGGZDDQAOZEEDU-SECBINFHSA-N 181.666 2.417 0 50 AEAA in-vitro Cc1ccnc(Br)c1C 15781499 MUTMUJVXPZWDPY-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA Cc1nc(N)c(Cl)cc1Cl 19229923 NQYNSMVHXHIGHZ-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro COC1=C(C)C=CC=CC(C)=N1 34825911 CJAUXVCFOYRHOS-UHFFFAOYSA-N 163.220 2.451 0 50 AEAA C[C@@H]1CCC[C@@H](C(F)(F)F)N1 70632656 ZAKCFTLJCCJOLA-RITPCOANSA-N 167.174 2.079 0 50 AEAA Nc1cnc2c(F)c(F)ccc2c1 145192301 RSHIEXAOQCAVFF-UHFFFAOYSA-N 180.157 2.095 0 50 AEAA in-vitro NC[C@H]1C[C@@H](c2ccccc2)C1 521399195 OAYZCUQCMUYZBG-JGZJWPJOSA-N 161.248 2.139 0 50 AEAA CC[C@H](N)[C@@]1(O)CCCC(C)(C)C1 958527603 BBFRZBFMAXPMRD-GXSJLCMTSA-N 185.311 2.055 0 50 AEAA CCNC(=O)Nc1ccc(C)c(C)c1 396776 GDJBQHZZQQULEE-UHFFFAOYSA-N 192.262 2.445 0 50 AEAA Cc1cc(C)c(N)cc1C 1680827 BMIPMKQAAJKBKP-UHFFFAOYSA-N 135.210 2.194 0 50 AEAA in-vitro CC(=O)Nc1ccc(F)cc1C 2386417 RJKWSTDTEPBWBJ-UHFFFAOYSA-N 167.183 2.093 0 50 AEAA in-vitro Nc1cc(F)c(C(F)(F)F)cc1N 2525235 WMKGEQCSIZQIEK-UHFFFAOYSA-N 194.131 2.009 0 50 AEAA in-vitro O=C(O)c1ccsc1Cl 2575280 DZVPSOCOJRCNIA-UHFFFAOYSA-N 162.597 2.100 0 50 AEAA in-vitro COc1cccc(C(=O)O)c1Cl 4542804 VIUDWLLKFANPLX-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro Cc1cccc2c1nnn2C(C)C 5620039 PSSLWRFBUZZHII-UHFFFAOYSA-N 175.235 2.321 0 50 AEAA Nc1ccc2c(n1)[nH]c1ccccc12 18169811 FJTNLJLPLJDTRM-UHFFFAOYSA-N 183.214 2.298 0 50 AEAA endogenous,in-man Cc1ccnc(C)c1Br 34204068 HWSUJPQZGWOXFZ-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro O=C(O)c1ccc(F)c2cc[nH]c12 35854963 GDLCLHCOKQFBPI-UHFFFAOYSA-N 179.150 2.005 0 50 AEAA in-vitro O=C(O)c1cc(C(F)F)ccc1F 213442891 YCFJDWIZTPHHRJ-UHFFFAOYSA-N 190.120 2.462 0 50 AEAA in-vitro CC[C@]1(C)[C@@H]2OC(=O)[C@H]3C=CCC[C@@]321 245224425 WHNUXUAEXHHXPK-SASUGWTJSA-N 192.258 2.294 0 50 AEAA CCO[C@H]1CC(=O)CC[C@H]1CC 725360031 GGQRGPNLFINUPC-SCZZXKLOSA-N 170.252 2.171 0 50 AEAA CC(C)(O)CCc1ccccc1O 161166 HULLBXYBMZDZKL-UHFFFAOYSA-N 180.247 2.096 0 50 AEAA CC(C)=C[C@@H]1[C@H](CO)C1(C)C 1656186 HIPIENNKVJCMAP-BDAKNGLRSA-N 154.253 2.217 0 50 AEAA biogenic,in-vitro Nc1ccc(C(F)(F)F)cc1F 2382347 ARHDUOQIXLGANT-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro O=C(c1cccnc1)c1cccs1 2514081 OQWPFCKVCCDORA-UHFFFAOYSA-N 189.239 2.374 0 50 AEAA Nc1ccnc2c(Cl)cccc12 2524457 OIXSIWQVJINCRY-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCCC[C@@H]1CCCCN1 2582624 PCNXNSPEWIRGJO-SECBINFHSA-N 141.258 2.319 0 50 AEAA in-vitro Cc1cc(Cl)ncc1F 16159659 HWDRAVIZSYVICK-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro C[C@]1(O)C[C@@H]2C[C@H]1c1ccccc12 71786905 NHEGXSSTOGVRDV-UWJYBYFXSA-N 174.243 2.412 0 50 AEAA CCN1CCc2c(C)cccc21 196213688 PIUPIJIOTOXLMO-UHFFFAOYSA-N 161.248 2.377 0 50 AEAA in-vitro Nc1cccc2c1[C@H](O)c1ccccc1-2 398824 IMQLFFIFLWXNCW-CYBMUJFWSA-N 197.237 2.331 0 50 AEAA CSc1cccc(C(=O)O)c1 1641231 PZGADOOBMVLBJE-UHFFFAOYSA-N 168.217 2.107 0 50 AEAA in-vitro COCCSc1ccccc1 2168529 ONVZBVAUSAELNQ-UHFFFAOYSA-N 168.261 2.425 0 50 AEAA C[C@@H]1C(=O)CCc2ccccc21 3860624 VGZQKUJGVYFKBP-QMMMGPOBSA-N 160.216 2.305 0 50 AEAA in-vitro Nc1cc(F)cc(C(F)(F)F)c1 4240285 WQKQODZOQAFYPR-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA in-vitro CCCOc1cccc(CNC)c1 19776908 IMDGTVPBKGXTKT-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA COc1ccc(C(C)=O)c(C)c1 30769078 ZUQDIVXHYQNBKJ-UHFFFAOYSA-N 164.204 2.206 0 50 AEAA in-vitro CC[C@@H]1CCCCN1CCNC(C)C 32445527 DFHGLJRVGDKWJM-GFCCVEGCSA-N 198.354 2.249 0 50 AEAA in-vitro C[C@H](N)Cc1cccc2ccoc12 34278960 YVMDMFRZSDUZLK-QMMMGPOBSA-N 175.231 2.323 0 50 AEAA in-vitro CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C 641941334 AZCYUPIGLXDENL-GMTAPVOTSA-N 195.306 2.434 0 50 AEAA Cc1nc(-c2ccncc2)ccc1O 2356151614 PYMWZCYCWVQODN-UHFFFAOYSA-N 186.214 2.158 0 50 AEAA CCOC(OCC)Oc1ccccc1 388373 QTURWMMVIIBRRP-UHFFFAOYSA-N 196.246 2.422 0 50 AEAA in-vitro CC(C)(C)NC(=O)NC1CCCCC1 398352 COLUTWBYJCLQKO-UHFFFAOYSA-N 198.310 2.417 0 50 AEAA COc1ccc2ccccc2n1 1583360 ZTQNUTNKGQGWCM-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro CC[C@H]1CC[C@]2(CCCO2)O1 15204944 DCWKALWZHORJAO-IUCAKERBSA-N 156.225 2.082 0 50 AEAA CCNC1CCCCCC1 15635680 VFPQRGMSTSEZFW-UHFFFAOYSA-N 141.258 2.319 0 50 AEAA in-vitro Cc1ccccc1-c1cc[nH]n1 16123492 ULGVTFHMCLFGSU-UHFFFAOYSA-N 158.204 2.385 0 50 AEAA in-vitro CC(C)c1ccc([C@@H](N)CCO)cc1 19784045 TVSIYSBCFQVGGD-LBPRGKRZSA-N 193.290 2.192 0 50 AEAA in-vitro Cc1n[nH]c(-c2ccc(Cl)s2)n1 51172471 QETQVXZNRAJSIM-UHFFFAOYSA-N 199.666 2.495 0 50 AEAA CC(=O)c1ncc(F)cc1Cl 91692940 IGLWAPFTHWPGCA-UHFFFAOYSA-N 173.574 2.077 0 50 AEAA in-vitro O=C1CC(=O)CC(c2cccs2)C1 100014299 GABNRVGIJFLKAW-UHFFFAOYSA-N 194.255 2.154 0 50 AEAA CC[C@H](C)[C@@H](C)[C@H](C)O 100788555 LBJWJHMCZHKLQU-RNJXMRFFSA-N 130.231 2.049 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@H](CO)[C@H]1C2 114179346 LDWAIHWGMRVEFR-HRDYMLBCSA-N 154.253 2.051 0 50 AEAA biogenic C=C[Si](C)(C)C 169743079 GCSJLQSCSDMKTP-UHFFFAOYSA-N 100.237 2.050 0 50 AEAA in-vitro Oc1ccc(F)c2cnccc12 238718252 USDIGVOEDNBEIP-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA Nc1nnc([C@@H]2C[C@H]3CC[C@H]2C3)s1 251459683 UOQMUITVVHGFHW-LYFYHCNISA-N 195.291 2.024 0 50 AEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC1 614230780 URJQFSJYFJYYBU-DCAQKATOSA-N 193.290 2.045 0 50 AEAA c1cc(-c2nccn2C2CC2)ccn1 1875246130 IRWRJNROOQRCQD-UHFFFAOYSA-N 185.230 2.280 0 50 AEAA Cc1cc(=O)c2ccccc2o1 162896 PXPNSQMWVPLERM-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA O=C(Nc1ccccc1)C(F)(F)F 170161 SAPQIENQEZURNZ-UHFFFAOYSA-N 189.136 2.187 0 50 AEAA in-vitro Cc1cc2ccccc2oc1=O 409720 VIIIJFZJKFXOGG-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA Cc1ccc2c(c1)CCCN2 1692478 XOKMRXSMOHCNIX-UHFFFAOYSA-N 147.221 2.353 0 50 AEAA OCCCc1c[nH]c2ccccc12 2560380 LYPSVQXMCZIRGP-UHFFFAOYSA-N 175.231 2.093 0 50 AEAA in-vitro Cc1ccc([C@H](C)N)cc1C 3705325 PMUVPGYHXWUERM-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro CCC[C@@H](C)c1nnc(N)s1 7262898 HOHNTLTVCFMTLE-RXMQYKEDSA-N 171.269 2.024 0 50 AEAA in-vitro N[C@@H]1CCCC[C@H]1Oc1ccccc1 19280102 BGJCAFDTQVYZEX-VXGBXAGGSA-N 191.274 2.335 0 50 AEAA in-vitro COc1ccc(S)cc1C 35530488 XVITXHRHLDUBTA-UHFFFAOYSA-N 154.234 2.292 0 50 AEAA O=Cc1ccc(Cl)c(F)c1F 36532799 RJOBUVSQSLBKPH-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro Cc1noc2c(C)cc(N)cc12 88190069 CLRDHVCFJNUPLR-UHFFFAOYSA-N 162.192 2.027 0 50 AEAA Cc1nnc(NC2CCCC2)s1 39740 JLLBLKYAADMGQZ-UHFFFAOYSA-N 183.280 2.201 0 50 AEAA O=Cc1cccc(-n2cccc2)c1 158958 PALTUANHIBXQMX-UHFFFAOYSA-N 171.199 2.290 0 50 AEAA in-vitro O=C(O)CCC1CCCC1 404344 ZRPLANDPDWYOMZ-UHFFFAOYSA-N 142.198 2.041 0 50 AEAA in-vitro NCCCCCCCCCC(=O)O 2562490 XAUQWYHSQICPAZ-UHFFFAOYSA-N 187.283 2.151 0 50 AEAA in-vitro Clc1ccccc1-c1ncn[nH]1 4218608 HUJUBANPLITKPV-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA in-vitro NCc1ccc(C(F)(F)F)cc1 4219153 PRDBLLIPPDOICK-UHFFFAOYSA-N 175.153 2.164 0 50 AEAA in-vitro O=Cc1cnc(-c2cccs2)nc1 12370789 DCIBDJAGZUQNKM-UHFFFAOYSA-N 190.227 2.018 0 50 AEAA in-vitro O=C1CCCOc2ccc(F)cc21 12505681 CIPGQCNTJQBNLR-UHFFFAOYSA-N 180.178 2.181 0 50 AEAA in-vitro c1cc2cc(CNC3CC3)ccc2[nH]1 15108098 TVNKCYWCLOJUFV-UHFFFAOYSA-N 186.258 2.420 0 50 AEAA in-vitro CC(=O)[C@H]1CCc2ccccc2C1=O 19908324 BSELJBOMYPMBNL-SNVBAGLBSA-N 188.226 2.021 0 50 AEAA Fc1ccc(-n2cccn2)cc1 32919142 NPJURTWXGGBFQH-UHFFFAOYSA-N 162.167 2.011 0 50 AEAA in-vitro Nc1cc(-c2ccccc2)ns1 39253156 DHGKYVMNSHRALD-UHFFFAOYSA-N 176.244 2.392 0 50 AEAA in-vitro Nc1cnc2cc(Cl)ccc2c1 59174361 COLZTHKNBCUKOS-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CN[C@H]1[C@H]2CC[C@@H](C2)C1(C)C 100752783 CQCDYXIFOXRWDK-CIUDSAMLSA-N 153.269 2.031 0 50 AEAA CSCc1cc(F)cc(F)c1N 1565504631 OPGCZAMPLLZADO-UHFFFAOYSA-N 189.230 2.410 0 50 AEAA CCCCC/C=C/CO 2017330 AYQPVPFZWIQERS-VOTSOKGWSA-N 128.215 2.115 0 50 AEAA biogenic,in-vitro C/C=C(\C)Br 2019747 UILZQFGKPHAAOU-ONEGZZNKSA-N 135.004 2.305 0 50 AEAA S=C1NC[C@@H](c2ccccc2)S1 2046147 OCZUTEPGPZTEOZ-QMMMGPOBSA-N 195.312 2.349 0 50 AEAA O=CC(=O)c1cc2ccccc2s1 4204399 RZWWYXHKLBRYDU-UHFFFAOYSA-N 190.223 2.283 0 50 AEAA in-vitro CCCCCC(=O)NCc1ccco1 5501972 VUUQSNGVSRGQSZ-UHFFFAOYSA-N 195.262 2.476 0 50 AEAA CC[C@@H](N)c1nc(C)c(C)s1 11631721 HOXJDEYOCZAXRB-SSDOTTSWSA-N 170.281 2.170 0 50 AEAA in-vitro Cc1ccc([C@@H](N)c2ccncc2)cc1 13465426 AYXZNLMVLLGRKR-CYBMUJFWSA-N 198.269 2.438 0 50 AEAA in-vitro Oc1ccccc1-c1ccccn1 34408245 HPDNGBIRSIWOST-UHFFFAOYSA-N 171.199 2.454 0 50 AEAA in-vitro O=c1[nH]cccc1-c1cccs1 36458999 IIAAHZBEMDRXCR-UHFFFAOYSA-N 177.228 2.103 0 50 AEAA in-vitro C[C@@H]1C(c2ccccc2)=CCN1C 96027043 ZMWFDZMCIUMHOU-SNVBAGLBSA-N 173.259 2.404 0 50 AEAA CNc1ncc(C(=O)C(C)(C)C)s1 1399952 STSIKNWGXHKMRF-UHFFFAOYSA-N 198.291 2.414 0 50 AEAA CCOC(=O)[C@H](C)CC(F)(F)F 2556472 ANNZGOFOWCNVBU-RXMQYKEDSA-N 184.157 2.138 0 50 AEAA in-vitro COc1cccc2c1CCC[C@H]2O 4829664 KEHUANDJKBFXBA-SNVBAGLBSA-N 178.231 2.065 0 50 AEAA Cc1cc(=O)[nH]c2c(C)cccc12 12410120 NJUAEGGYLOZMGV-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro Oc1cnc2cc(F)ccc2c1 34179484 UUQVWOZRDYGRGJ-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA CC1=C(C)C[C@]2(C)C(=O)N[C@@]2(C)C1 45027693 OVRSONSDBLNKJJ-MNOVXSKESA-N 179.263 2.011 0 50 AEAA C1=CC2C=CC(C=C2)/C=C/1 101043301 YLRLXPLQQULDFX-WZNPJAPVSA-N 130.190 2.471 0 50 AEAA Cc1nc(N)c2cccc(Cl)c2n1 235971679 KCQKQSWMDYTWDO-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA CC(C)(C)[C@@H](CC(=O)O)C(F)F 259693219 JWZUHPNTBNQLSW-YFKPBYRVSA-N 180.194 2.389 0 50 AEAA COC(OC)c1cncc(SC)c1 585662225 OJUSSJOUYDQYAD-UHFFFAOYSA-N 199.275 2.095 0 50 AEAA CC(C)(C)C(=O)NCc1ccccc1 28307 HYRDTOIPWXXZCJ-UHFFFAOYSA-N 191.274 2.349 0 50 AEAA CC(C)N(C)C(C)(C)C 2564783 WYLLBTPEHIVUKV-UHFFFAOYSA-N 129.247 2.125 0 50 AEAA CSc1ccc(/C=C/C(=O)O)o1 4543011 KVFUAZGEJVOVTC-DUXPYHPUSA-N 184.216 2.099 0 50 AEAA Nc1nc(O)c(-c2ccccc2)s1 8729863 NLOMNHLWRPCJGO-UHFFFAOYSA-N 192.243 2.098 0 50 AEAA in-vitro CNCCCOc1ccc(C)c(C)c1 19094303 JASCWXRCTFBENH-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro Nc1cc(F)c(Cl)nc1Cl 71254862 RPXFNAPZHYQPKY-UHFFFAOYSA-N 180.997 2.110 0 50 AEAA in-vitro Brc1ccc2cncn2c1 71773538 YLWZYCSSUYSOAW-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro Oc1ccc(C(F)(F)F)nc1S 263625005 VZJVCOSEJPDZQI-UHFFFAOYSA-N 195.165 2.095 0 50 AEAA Nc1cccc(-c2ccc(F)cn2)c1 707906568 PPJAVBHMUFWZLV-UHFFFAOYSA-N 188.205 2.470 0 50 AEAA CC(C)c1ccc(O)c(N)c1 157382 WXULIANDWRYTKZ-UHFFFAOYSA-N 151.209 2.098 0 50 AEAA in-vitro CCCC/C=C/CC(=O)O 2037383 IWPOSDLLFZKGOW-AATRIKPKSA-N 142.198 2.208 0 50 AEAA in-vitro Cc1ccc(F)c(C(=O)O)c1Cl 2574972 VCNCNVOMGXWTBZ-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro OCc1ccccc1C1CC1 17938968 CWSNJUBFYCZZRO-UHFFFAOYSA-N 148.205 2.056 0 50 AEAA in-vitro Oc1cc(F)ccc1C(F)F 47203421 QCFPJZKSFKOTRO-UHFFFAOYSA-N 162.110 2.469 0 50 AEAA COc1cccc2nc(F)sc12 238339610 HWQVZQXVAMBFKS-UHFFFAOYSA-N 183.207 2.444 0 50 AEAA CCOc1cc(O)c(F)cc1F 261493821 KAOUQCSEWKVURG-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA Cc1cc(O)cnc1C(F)(F)F 642814642 OYMANMVJKUJZAW-UHFFFAOYSA-N 177.125 2.114 0 50 AEAA COc1cccc2ccc(C=O)nc12 1526654 WXFAZCYUMXZXBA-UHFFFAOYSA-N 187.198 2.056 0 50 AEAA in-vitro Nc1cccc2c(Cl)nccc12 5933742 DDELEGMETMZLAF-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro O=C(c1cc[nH]c1)c1cccc(F)c1 6745408 BICLSIXTYMHPBU-UHFFFAOYSA-N 189.189 2.385 0 50 AEAA C[C@@H](O)c1cnc2ccccc2c1 37761691 SKBHMOHCXMUCPS-MRVPVSSYSA-N 173.215 2.288 0 50 AEAA CCOc1ccc2ccc(=O)oc2c1 57719 LIFAQMGORKPVDH-UHFFFAOYSA-N 190.198 2.192 0 50 AEAA biogenic,in-vivo O=C(O)c1cc(Cl)ccc1F 403961 WGAVMKXCDMQVNF-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro CCC(=O)Cc1ccccc1 1720166 GKDLTXYXODKDEA-UHFFFAOYSA-N 148.205 2.208 0 50 AEAA O[C@@H]1CCC[C@@H]1c1ccccc1 1765795 GKYMKMKCZAPNTK-GHMZBOCLSA-N 162.232 2.315 0 50 AEAA in-vitro COc1ccc(Cl)c(OC)c1 2528186 OACCRGFGCIQFNR-UHFFFAOYSA-N 172.611 2.357 0 50 AEAA in-vitro CC(=O)[C@H](C)C(=O)c1ccccc1 22003962 IRNJRGVFXLVQEK-QMMMGPOBSA-N 176.215 2.094 0 50 AEAA c1ccc(-c2ncco2)cc1 22114930 RQCBPOPQTLHDFC-UHFFFAOYSA-N 145.161 2.342 0 50 AEAA in-vitro O=C(O)C[C@@H]1N=Nc2ccccc21 74938121 FBSYJAMLGCFWEL-QMMMGPOBSA-N 176.175 2.300 0 50 AEAA C[C@H](O)c1csc(Cl)c1 95629929 XROBASKSBLIYFH-BYPYZUCNSA-N 162.641 2.455 0 50 AEAA in-vitro O=Cc1ccc(C(F)(F)F)c(O)c1 95724428 OWZKHXAUAQRCDM-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro FC(F)c1nccnc1Cl 212201013 CZGVECAFHFHSMK-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA in-vitro FC(F)(F)COCC(F)(F)F 1482071 KGPPDNUWZNWPSI-UHFFFAOYSA-N 182.063 2.128 0 50 AEAA in-man CCCCc1ccncc1 1587745 LWMDPZVQAMQFOC-UHFFFAOYSA-N 135.210 2.424 0 50 AEAA in-vitro Cc1cc(Cl)nc(Cl)n1 1683310 BTLKROSJMNFSQZ-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro Cc1nc(-c2cccc(Cl)c2)n[nH]1 13658308 PLYDTIORJVVJBJ-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA Clc1cncc(N2CCCCC2)n1 20358071 KPEYFRURKBQSGA-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA in-vitro Cc1ccc([C@H](C)N)cc1F 21948920 LTXLBDDARARPQF-ZETCQYMHSA-N 153.200 2.154 0 50 AEAA in-vitro COCCOc1ccc(Cl)cc1 70233897 BTNUYDATKZGYGR-UHFFFAOYSA-N 186.638 2.365 0 50 AEAA C[C@@H]1CCNc2ccc(C(=O)O)cc21 70641667 QOQHRSQQPZYCGY-SSDOTTSWSA-N 191.230 2.304 0 50 AEAA CC(=O)[C@@H]1CCC(F)(F)C1 116798885 ULCPHYUACJRMIJ-ZCFIWIBFSA-N 148.152 2.011 0 50 AEAA in-vitro CC(=O)C1CCCCC1 1733927 RIFKADJTWUGDOV-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA in-vitro COc1ccc(F)cc1C 2512534 QXOBYWRKNIDHJG-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro Nc1ccc(C(=O)C(F)(F)F)cc1 2547874 GHGLSQSKVJUUNZ-UHFFFAOYSA-N 189.136 2.014 0 50 AEAA in-vitro CN1C(=O)[C@H]2C=C[C@]1(C)c1ccccc12 39647274 QARGNHYGXOSRDY-GXFFZTMASA-N 199.253 2.027 0 50 AEAA ClC1(Cl)[C@@H]2CCCCO[C@H]21 43214650 QTLJITRFMRCOFC-PHDIDXHHSA-N 181.062 2.359 0 50 AEAA Cc1cc(OC(C)C)ccc1C(=O)O 71453531 FTZOSZBGDBNSEM-UHFFFAOYSA-N 194.230 2.480 0 50 AEAA in-vitro C[C@@H](N)c1ccnc(C(F)(F)F)c1 88189835 HINKKEGFYGRYTJ-RXMQYKEDSA-N 190.168 2.120 0 50 AEAA in-vitro Cc1cc(Cl)cc(F)c1C(=O)O 238502593 KTTCBEJZILTBIG-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA O=C1N[C@H](c2ccccc2)C12CCC2 242346821 ZJKWIOQIRSAWLR-SNVBAGLBSA-N 187.242 2.028 0 50 AEAA in-vitro CC(C)(C)OC(=O)NC1(CF)CC1 306670661 DCGMMZUIBBLUTL-UHFFFAOYSA-N 189.230 2.013 0 50 AEAA CC[C@@H](O)c1ccc(OC)cc1 394602 RELLLNVFFUWXHI-SNVBAGLBSA-N 166.220 2.139 0 50 AEAA in-vitro CC[C@H](C)Oc1ccc(CO)cc1 2046758 WFQFPWAJNZTQEY-VIFPVBQESA-N 180.247 2.356 0 50 AEAA COc1ccc(C)c(F)c1F 2381663 FKLVEWBHEMLCBM-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA CCCCC(=O)c1ccccn1 32155558 DGBHHRPKPZCABG-UHFFFAOYSA-N 163.220 2.455 0 50 AEAA Nc1ccc2nc(Cl)ccc2c1 34558178 JNHREQJNIDQTRH-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA C=Cc1ccc(Cl)nc1 36455628 KIPXJMHTIVOLAO-UHFFFAOYSA-N 139.585 2.378 0 50 AEAA Nc1cscc1Br 165293003 WHEAUTZIPHKMDS-UHFFFAOYSA-N 178.054 2.093 0 50 AEAA in-vitro FC(F)c1nccc(Cl)n1 238655232 HCASAEYDLMXRED-UHFFFAOYSA-N 164.542 2.068 0 50 AEAA CCc1c[nH]c2cc(CN)ccc12 259838787 VLFHMTWXUHZXOZ-UHFFFAOYSA-N 174.247 2.189 0 50 AEAA Cc1cc(C)c(C(=O)O)s1 335267 QGQBKGYXFUDGDQ-UHFFFAOYSA-N 156.206 2.063 0 50 AEAA in-vitro COc1ccc(F)cc1Cl 403362 RKCGJVGMRPKPNY-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro COc1c(F)c(F)c(F)c(F)c1F 1583745 ZRQUIRABLIQJRI-UHFFFAOYSA-N 198.090 2.391 0 50 AEAA C[C@H]1CCC[C@@H](C)C1=O 1680820 AILVYPLQKCQNJC-KNVOCYPGSA-N 126.199 2.012 0 50 AEAA CCc1c(O)cc(C(C)C)oc1=O 15205015 SZBDLUWYHDLLAG-UHFFFAOYSA-N 182.219 2.031 0 50 AEAA biogenic,in-vitro Cn1ncc2cc(Cl)ccc21 40448520 ANWQWNSLIXJXOF-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA CCSc1ccccc1CN(C)N 44125149 UTWQXXBEIVQJST-UHFFFAOYSA-N 196.319 2.104 0 50 AEAA Fc1ccc(N2CCCCC2)nc1 67802387 MBKOZTCIBFWICF-UHFFFAOYSA-N 180.226 2.211 0 50 AEAA in-vitro CC(C)n1cnc(Br)c1 72193492 FUKIENGJPGMFBT-UHFFFAOYSA-N 189.056 2.227 0 50 AEAA in-vitro CS[C@H]1CC(=O)CCC1(C)C 725358918 AEHJFYYUWKFHKO-QMMMGPOBSA-N 172.293 2.497 0 50 AEAA CS[C@H]1CC(=O)CC[C@@H]1C 725363561 ZNFWPTVUVMAILS-XPUUQOCRSA-N 158.266 2.107 0 50 AEAA CSc1ccccc1C(=O)O 161220 LWJQGKJCZOGGPJ-UHFFFAOYSA-N 168.217 2.107 0 50 AEAA Oc1ccc(O)c2ccccc12 165587 PCILLCXFKWDRMK-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA biogenic,in-vivo O=Cc1ccc(N2CCCCC2)o1 309034 UEIBBOBGTJMFRM-UHFFFAOYSA-N 179.219 2.082 0 50 AEAA in-vitro OC12CCCCC1CCCC2 1722901 YMWMXZXXVIICRR-UHFFFAOYSA-N 154.253 2.482 0 50 AEAA CCOc1cc(C)ccc1O 1841156 ZWQBCCVEOIYNDL-UHFFFAOYSA-N 152.193 2.099 0 50 AEAA N[C@@H](c1ccccc1)C1CC1 3739100 UCRSQPUGEDLYSH-JTQLQIEISA-N 147.221 2.096 0 50 AEAA in-vitro C[C@@H]1CCC[C@@H](C)C1=O 3860838 AILVYPLQKCQNJC-RNFRBKRXSA-N 126.199 2.012 0 50 AEAA C1CCCC(NC[C@@H]2CCCO2)CC1 4030550 CWMVBRJTIHDXNS-LBPRGKRZSA-N 197.322 2.478 0 50 AEAA CC[C@H]1Oc2ccc(C)cc2NC1=O 6921128 YEOZOIXXPBOFQV-SECBINFHSA-N 191.230 2.105 0 50 AEAA Cc1ccc(-c2ccccn2)nc1 16348003 LECLRDWVJRSFSE-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA Nc1ccc(-c2ccc(F)cc2)cn1 16946489 MQBSATGBKLUKNQ-UHFFFAOYSA-N 188.205 2.470 0 50 AEAA in-vitro O=Cc1cc(F)c(Cl)cc1F 26892853 XPZYVMBPIANKJG-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CCOc1c(Cl)cnnc1Cl 28114912 GVPZFAHDCLIWTP-UHFFFAOYSA-N 193.033 2.182 0 50 AEAA in-vitro CC(C)(C)c1ccc(C(=O)O)c(N)c1 34334624 XLIGRZYQIUYNDR-UHFFFAOYSA-N 193.246 2.265 0 50 AEAA in-vitro Fc1ccc2c(c1)C1(CC1)CN2 71257195 HJFDQUZANMKTQT-UHFFFAOYSA-N 163.195 2.283 0 50 AEAA in-vitro COc1cccc2c1c(Cl)nn2C 95930325 FPZIECGZKLKWLE-UHFFFAOYSA-N 196.637 2.235 0 50 AEAA in-vitro C1=CC2C3C=CC3C3C1C=CC23 101044818 KVNHLNWQZGFFBN-UHFFFAOYSA-N 156.228 2.407 0 50 AEAA COc1c(C(F)(F)F)ccnc1F 238413696 YNIWTTURIKKUMB-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC[C@@H](C)c1ccc(O)c(N)c1 157391 XKJRYOAGNVYYIU-SSDOTTSWSA-N 165.236 2.488 0 50 AEAA in-vitro CC(C)CNC(=O)c1cccc(F)c1 362171 GWVXRPGYQSFSML-UHFFFAOYSA-N 195.237 2.212 0 50 AEAA Cc1ccc(C)c([C@@H](C)O)c1 2146903 VHLZFCOCNJEXTQ-SECBINFHSA-N 150.221 2.357 0 50 AEAA in-vitro COc1ccc(Cl)c(F)c1 2584354 FAVMSTGWFRDCRR-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro CC/C(=C/c1cccc(O)c1)C(=O)O 5447583 JGVQTQGCFDAAOM-TWGQIWQCSA-N 192.214 2.270 0 50 AEAA CC[n+]1c(C)ccc2ccccc21 12340514 SLBWCOTYERYRPL-UHFFFAOYSA-N 172.251 2.456 0 50 AEAA NC1CCC(C(F)(F)F)CC1 12505446 YCBWLMWEQURJHX-UHFFFAOYSA-N 167.174 2.066 0 50 AEAA Cc1ccc2c(c1C)OCC[C@@H]2O 33494982 NYJUGYSYOGMLQT-JTQLQIEISA-N 178.231 2.119 0 50 AEAA c1ccc([C@H]2NCCn3cccc32)cc1 54957065 OJWIBJCTTSRXTB-CYBMUJFWSA-N 198.269 2.181 0 50 AEAA in-vitro C=Cc1cccnc1C 72230796 ZXWNFKKVGPYFRR-UHFFFAOYSA-N 119.167 2.033 0 50 AEAA COC(=O)/C=C/c1cc(C)ccc1F 114542982 XPPMSUDZLOEIPX-GQCTYLIASA-N 194.205 2.320 0 50 AEAA CCn1cc2cc(C(=O)O)sc2c1 238277916 IKLNCMGQUJAFCC-UHFFFAOYSA-N 195.243 2.421 0 50 AEAA CC[C@@H](C)[C@@H](C(N)=O)c1ccccc1 2165150 JZWSIXOLZMBMNT-MWLCHTKSSA-N 191.274 2.302 0 50 AEAA CSCCOc1ccccc1 2167501 OWLBOFNPZLGUHY-UHFFFAOYSA-N 168.261 2.428 0 50 AEAA CNCc1cc2cc(F)ccc2[nH]1 5914163 CKVSVEPRQOZBFT-UHFFFAOYSA-N 178.210 2.026 0 50 AEAA O=c1[nH]c(-c2ccc(F)cc2)cs1 25757047 VDFFNDUNESKYCU-UHFFFAOYSA-N 195.218 2.243 0 50 AEAA in-vitro CC1(C)c2ccccc2C[C@@H]1C(=O)O 221305347 PEGRAPNVBPZBKU-SNVBAGLBSA-N 190.242 2.221 0 50 AEAA FC1(F)CCCNC12CCCC2 258174015 UMBWTQBGCFQQHB-UHFFFAOYSA-N 175.222 2.318 0 50 AEAA Cc1cc2nc([C@H](C)O)[nH]c2cc1C 393810 DKRMFBMUPMZVSA-QMMMGPOBSA-N 190.246 2.233 0 50 AEAA in-vitro CCNc1cccc(NC(C)=O)c1 401846 QVXMQKVVQBXQPK-UHFFFAOYSA-N 178.235 2.077 0 50 AEAA CNCCOc1cc(C)cc(C)c1C 19094309 JPDYNOMOWBLNPY-UHFFFAOYSA-N 193.290 2.210 0 50 AEAA in-vitro CC(=O)N[C@H](C)c1ccc(F)cc1 27644904 IDQNNPJLBVGCLN-SSDOTTSWSA-N 181.210 2.023 0 50 AEAA COc1ccc2c(c1)CC=C2 85217577 HEUZFDDFOXBWAM-UHFFFAOYSA-N 146.189 2.265 0 50 AEAA Fc1cccnc1N[C@H]1CCSC1 227777059 QAISCWBKTPUIJF-ZETCQYMHSA-N 198.266 2.138 0 50 AEAA CC(C)Oc1ccccc1C=O 78253 ZZJVNPRHHLLANO-UHFFFAOYSA-N 164.204 2.286 0 50 AEAA in-vitro O=C(c1ccc(F)cc1)C1CC1 155649 MHKHJIJXMVHRAJ-UHFFFAOYSA-N 164.179 2.418 0 50 AEAA in-vitro Cc1ccc2cc(C(=O)O)ccc2n1 370751 IZONZQFTYGVOOO-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro C1=C[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1 1683493 HECLRDQVFMWTQS-JLIMGVALSA-N 132.206 2.385 0 50 AEAA CC(=O)c1c(C)cc(O)cc1C 4831746 IRGVMVPBEQQZEQ-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA in-vitro CCOc1ccc(C=O)c(F)c1F 16159447 DYASUFNACNHJMK-UHFFFAOYSA-N 186.157 2.176 0 50 AEAA in-vitro CCN(CC)C(=O)OC(C)(C)C 75244864 AUYMZOKWXOTXHN-UHFFFAOYSA-N 173.256 2.263 0 50 AEAA in-vitro CCOC(=O)c1cc(C)nc(CC)c1 115412268 OZTICPLETDDEGM-UHFFFAOYSA-N 193.246 2.129 0 50 AEAA CC1(C)CCC[C@@H]2CNCC[C@@H]21 225147808 JNHARZXWGWTSDT-ZJUUUORDSA-N 167.296 2.422 0 50 AEAA COc1nc2cccc(OC)c2s1 238382836 DANQJPRVZVQXEF-UHFFFAOYSA-N 195.243 2.314 0 50 AEAA CC(C)Oc1c(F)ccc(O)c1F 261493707 HRMFGRPAIVGMLP-UHFFFAOYSA-N 188.173 2.458 0 50 AEAA CC1(C)OCc2cc(C=O)ccc21 690344919 YIPLOJHTPUTDSP-UHFFFAOYSA-N 176.215 2.264 0 50 AEAA CCCc1cc(C(=O)O)cs1 2559445 GWLJQYJHQHGTJW-UHFFFAOYSA-N 170.233 2.399 0 50 AEAA in-vitro NC1(c2ccccc2)CCC1 6095974 OZJAIRCFCMQFIF-UHFFFAOYSA-N 147.221 2.025 0 50 AEAA in-vitro Cc1cc2[nH]c(C(=O)O)cc2s1 6658376 HNROXXPBCUVOKZ-UHFFFAOYSA-N 181.216 2.236 0 50 AEAA in-vitro NOc1cc(Cl)cc(Cl)c1 21987339 PCSYDOORDVYWPI-UHFFFAOYSA-N 178.018 2.246 0 50 AEAA CC1=C[C@@H](C)C(=S)NC(C)=C1 43214882 KHPYARFBTVPPPH-SSDOTTSWSA-N 167.277 2.403 0 50 AEAA CC[C@](C)(C(=O)O)C(F)(F)F 79387473 OGQSDUJEHJTRDA-RXMQYKEDSA-N 170.130 2.050 0 50 AEAA COC1=N[C@H]2C=CC(C)=C[C@H]1C=C2 104278410 MHHLDORIHKKQQA-ZJUUUORDSA-N 175.231 2.102 0 50 AEAA CCOC(=O)C(F)(F)[Si](C)(C)C 169806462 DYAKYYSMROBYNG-UHFFFAOYSA-N 196.269 2.062 0 50 AEAA in-vitro CCCN[C@H]1CCCc2[nH]ccc21 725271682 JTXMEGHWMVRJSC-JTQLQIEISA-N 178.279 2.392 0 50 AEAA CC(C)(C)O[C@@H]1C[C@H](CN)C12CCC2 1772715711 XKZQGUBXJNFNFM-NXEZZACHSA-N 197.322 2.319 0 50 AEAA CCc1ccc(/C=C/C(=O)O)cc1 1396163 GOIIVCHICYNWSG-BQYQJAHWSA-N 176.215 2.347 0 50 AEAA in-vitro CC(C)Oc1cc(F)ccc1N 2382633 OCJQKVQIWUODTR-UHFFFAOYSA-N 169.199 2.195 0 50 AEAA in-vitro CC(C)=CCCC1(C)OCCO1 4530924 ZUQJHJGNHCDZTQ-UHFFFAOYSA-N 170.252 2.496 0 50 AEAA Oc1cc(Br)ccc1F 6091818 YPTHSYKJDRMAJY-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro C=C[Si](C)(C)C=C 169834085 QRHCILLLMDEFSD-UHFFFAOYSA-N 112.248 2.145 0 50 AEAA in-vitro O=[N+]([O-])CCCCNc1ccccc1 616591802 SQGCGLGKHQMNGM-UHFFFAOYSA-N 194.234 2.155 0 50 AEAA CC1(C)C[C@H](C(=O)O)[C@@H]1C(F)(F)F 1535645136 VZRKXLVQOHACJO-WHFBIAKZSA-N 196.168 2.296 0 50 AEAA FC1(F)Oc2ccccc2O1 157363 DGCOGZQDAXUUBY-UHFFFAOYSA-N 158.103 2.008 0 50 AEAA NC(=O)c1cc(Cl)ccc1Cl 167263 NMHJIYQWKWHDSX-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro Cc1c(F)cccc1F 389673 MZLSNIREOQCDED-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro C1=C(N2CCCC2)CCC1 1652291 KOFSFYBXUYHNJL-UHFFFAOYSA-N 137.226 2.150 0 50 AEAA Cc1cc(-c2cccs2)nc(N)n1 2510539 HOVGXOGNNMTUTM-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro C1=C(n2nnc3ccccc32)CCC1 5520228 DSXVMMJDEYYYEF-UHFFFAOYSA-N 185.230 2.456 0 50 AEAA O[C@H]1CCSc2ccccc21 6576176 FWVSZXYNCFXKRT-QMMMGPOBSA-N 166.245 2.216 0 50 AEAA in-vitro O=c1[nH]cc(C(F)(F)F)cc1Cl 8857164 AJPOOWWMZOPUCG-UHFFFAOYSA-N 197.543 2.047 0 50 AEAA in-vitro Oc1cc(F)cc2cccnc12 13222982 SCUWALYGODIPCH-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro CN(C)c1ccc(-c2cccnc2)cn1 43191548 LZYWREHTGVWRMV-UHFFFAOYSA-N 199.257 2.210 0 50 AEAA Fc1cc(Br)cc(F)n1 85221880 MJRNQISNYVXBKN-UHFFFAOYSA-N 193.978 2.122 0 50 AEAA c1cnn(CC2CCCCC2)c1 116123450 SLBLIQDPVAGKAY-UHFFFAOYSA-N 164.252 2.463 0 50 AEAA CCOC(=O)CC[Si](C)(C)C 170158406 JCANPYOQOFSGFD-UHFFFAOYSA-N 174.316 2.278 0 50 AEAA Cc1cc(Cl)cc2c(=O)[nH]ccc12 218060051 RIZVPNWKHLCBHC-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA NCc1csc(-c2cccs2)n1 158694 VZBJIPJKJKKWPH-UHFFFAOYSA-N 196.300 2.330 0 50 AEAA in-vitro CC(=O)Nc1ccc2scnc2c1 367522 HXMDFSDFQBOIKG-UHFFFAOYSA-N 192.243 2.255 0 50 AEAA Oc1cc(F)ccc1Br 389860 HUVAOAVBKOVPBZ-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro CCCC/C=C/[C@H](C)O 1765488 YJJIVDCKSZMHGZ-CZEYKFRCSA-N 128.215 2.114 0 50 AEAA endogenous,in-man Cc1cc(C)c(C=O)cc1C 2566202 LROJZZICACKNJL-UHFFFAOYSA-N 148.205 2.424 0 50 AEAA endogenous,in-man Cc1c(C(=O)O)[nH]c2ccccc12 3847691 NCXGWFIXUJHVLI-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Cc1cc(C(F)(F)Cl)[nH]n1 8700987 JYDBRBWYIQJDSJ-UHFFFAOYSA-N 166.558 2.006 0 50 AEAA CC(C)OCc1ccccc1CN 19403808 RCGPYNYIKTWLFA-UHFFFAOYSA-N 179.263 2.070 0 50 AEAA in-vitro O=C(O)c1c(F)cc(F)cc1Cl 67794422 SHCCCLQAWAYTLM-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro C=CC(=O)N[C@@H]1CC[C@@H](C)[C@H](C)C1 251746320 JNJJTFGZSVSXJM-OPRDCNLKSA-N 181.279 2.113 0 50 AEAA COc1cc(N)cc(C(F)(F)F)c1 119848 VTFGJEYZCUWSAM-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro O=Cc1ccc2occc2c1 158634 LLLBDLDNTMMZHL-UHFFFAOYSA-N 146.145 2.245 0 50 AEAA biogenic,in-vitro Cc1ccc(CNCc2ccco2)o1 385599 BMSWTCZZXWQCFU-UHFFFAOYSA-N 191.230 2.471 0 50 AEAA in-vitro CCCN1CCC(C)CC1 2171746 FOAQPTXFAULJNM-UHFFFAOYSA-N 141.258 2.128 0 50 AEAA CCOC(=O)c1c(C)cccc1C 2510127 NBBSIMLSNFENNF-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro OCc1ccc(F)c(C(F)(F)F)c1 2600088 DGBDVJVPBJMVDH-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro NCc1c(N)ccc(Cl)c1Cl 4344120 AUPHGODJXYLKQK-UHFFFAOYSA-N 191.061 2.034 0 50 AEAA CC1(C)CC(=O)c2ccccc2O1 5011055 DUTNTKTZIQAPGA-UHFFFAOYSA-N 176.215 2.430 0 50 AEAA in-vitro C[C@H](O)CCCC[C@H]1CCCO1 5515591 XHCFFBMRQNHLBP-UWVGGRQHSA-N 172.268 2.107 0 50 AEAA O=C(O)c1ccc(Cl)c(F)c1F 14984794 QVBXFZBWNWTMNO-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA CN(N)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 104119555 UGSYLOACTNLNSO-FXPVBKGRSA-N 182.311 2.007 0 50 AEAA CSc1cncc(Cl)c1 196564365 XQCXIMRYMHCCCC-UHFFFAOYSA-N 159.641 2.457 0 50 AEAA CSC1=C(C(=O)O)CCCC1 238413321 BQLLCDHOWUZPNV-UHFFFAOYSA-N 172.249 2.262 0 50 AEAA CC(C)[C@@H](N)C1(O)CCCCCCC1 958528217 OUDNKWKCIIMVAW-LLVKDONJSA-N 199.338 2.445 0 50 AEAA CNC(=O)CCC1CCCCC1 1090577 NKQAGLASNCWFIR-UHFFFAOYSA-N 169.268 2.093 0 50 AEAA CCOCc1cc(C=O)ccc1OC 2549373 QNWBFWJFRDIZEI-UHFFFAOYSA-N 194.230 2.044 0 50 AEAA in-vitro CCOc1cccc(F)c1C=O 5953789 VHZCPJWEAMDEKL-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA CC(=O)Nc1ccc(Cl)c(C)n1 10119491 RCNCLJXNLLFOFB-UHFFFAOYSA-N 184.626 2.002 0 50 AEAA in-vitro O=C1CC(COCc2ccccc2)C1 36459284 FHBBBGYOVFMVIB-UHFFFAOYSA-N 190.242 2.182 0 50 AEAA in-vitro CC[C@H](C)n1ccnc1-c1ncc[nH]1 1875249790 BCYOYJKCYRFOPU-QMMMGPOBSA-N 190.250 2.244 0 50 AEAA Cc1cc(C)c(CO)cc1C 2149668 GHDQBJLOOLNHCJ-UHFFFAOYSA-N 150.221 2.104 0 50 AEAA Nc1cc(-c2ccc(F)cc2)no1 2513533 UUIDVOMRKXGYHN-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA in-vitro Cc1ccc([C@H]2CCNC2)cc1 2529102 ZHJRWNCIVYOGSJ-NSHDSACASA-N 161.248 2.072 0 50 AEAA in-vitro CN(C)c1ccc(N=O)cc1 3860417 CMEWLCATCRTSGF-UHFFFAOYSA-N 150.181 2.151 0 50 AEAA aggregator,in-vitro COc1cccc2c1CCCN2 8699724 CXYLLSIZQCGTMH-UHFFFAOYSA-N 163.220 2.053 0 50 AEAA in-vitro COc1ccc(C)cc1S 33369427 UIAYSOIPQBEGQP-UHFFFAOYSA-N 154.234 2.292 0 50 AEAA COc1ccc2[nH]cc(C=O)c2c1C 44583841 UCKZHGYRCZOGRI-UHFFFAOYSA-N 189.214 2.297 0 50 AEAA O=C(O)c1cncc2cc(F)ccc12 253496178 PSJGOTDKKXPWDA-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA O=c1ssc2ccccc12 154778 GZTYTTPPCAXUHB-UHFFFAOYSA-N 168.242 2.323 0 50 AEAA C[C@H](N)Cc1c[nH]c2ccccc12 404450 QSQQQURBVYWZKJ-QMMMGPOBSA-N 174.247 2.058 0 50 AEAA in-man Oc1cccc2scnc12 1595533 NZFKDDMHHUEVPI-UHFFFAOYSA-N 151.190 2.002 0 50 AEAA in-vitro CCCC(=O)CCC 1648177 HCFAJYNVAYBARA-UHFFFAOYSA-N 114.188 2.156 0 50 AEAA endogenous,in-man CCC(=O)c1ccc2c(c1)OCO2 1652139 RVBJGSPBFIUTTR-UHFFFAOYSA-N 178.187 2.008 0 50 AEAA biogenic,in-vitro O=C(O)CCC(F)(F)C(F)(F)F 16159852 HHSIXPRDVJARSI-UHFFFAOYSA-N 192.083 2.049 0 50 AEAA in-vitro CC/C=C(\CCC)C(=O)O 22066124 ZKNJEOBYOLUGKJ-FNORWQNLSA-N 142.198 2.208 0 50 AEAA endogenous,world O=C(O)C1=Cc2ccccc2CCC1 34722070 SMYFCFYOLFKMJF-UHFFFAOYSA-N 188.226 2.491 0 50 AEAA Cc1ccc(-c2ncon2)cc1 39223604 WKZZREFREGLEGB-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA C[C@H]1CCc2cccc(C(=O)O)c2N1 70641665 XVUIDKYQOULPKJ-ZETCQYMHSA-N 191.230 2.131 0 50 AEAA in-vitro CC[C@H]1CC[C@H](C(=O)O)CC1 100011608 UNROFSAOTBVBBT-OCAPTIKFSA-N 156.225 2.287 0 50 AEAA CCC1=CCC=C1 114025848 CBQAACXHLISDSO-UHFFFAOYSA-N 94.157 2.283 0 50 AEAA NCc1ccc(-c2cncs2)cc1 238626724 WVVYIBLXNYUODE-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA O[C@H]1C[C@@H](CNc2ccc(F)cc2)C1 335523558 LWJXRLUTPZKYFL-DKTWLAJQSA-N 195.237 2.009 0 50 AEAA Clc1cc(CC2CC2)ncn1 409432124 UBHGZHQTEKZERM-UHFFFAOYSA-N 168.627 2.083 0 50 AEAA O=C(O)c1ccc(-c2cnco2)cc1 158792 MCPBXFWYUHYSIZ-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro Nc1ccc(Cl)cc1F 409384 CSFDTBRRIBJILD-UHFFFAOYSA-N 145.564 2.061 0 50 AEAA CCC(O)(CC)C(C)C 1587685 DMHIJUVUPKCGLJ-UHFFFAOYSA-N 130.231 2.194 0 50 AEAA in-vitro CCCC(=O)[C@H](C)CC 2018668 NHIMSNHOEAVUKE-SSDOTTSWSA-N 128.215 2.402 0 50 AEAA in-vitro Oc1c(F)ccc(F)c1Cl 2382102 IXIZSAAJTPZUBU-UHFFFAOYSA-N 164.538 2.324 0 50 AEAA in-vitro Cc1cc2c(O)cccc2[nH]1 2517188 XBVSGEGNQZAQPM-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA in-vitro CN(C)CC1CCCCC1 5957467 MNKFLCYZIHOFRQ-UHFFFAOYSA-N 141.258 2.128 0 50 AEAA in-vitro O=Cc1ccccc1C1CC1 16947857 ZVDXHSUCDWVQEY-UHFFFAOYSA-N 146.189 2.377 0 50 AEAA in-vitro O=C(O)c1ccc2cccc(F)c2n1 19088406 IAHHHCKXIHRMHY-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro O=C(O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 37380567 CSLVZAGSOJLXCT-RQJHMYQMSA-N 198.168 2.153 0 50 AEAA in-vitro c1cnc2ccsc2c1 38888415 DBDCNCCRPKTRSD-UHFFFAOYSA-N 135.191 2.296 0 50 AEAA in-vitro COc1cc(C(=O)O)cc2occc12 45921120 RBOYKBFMOKKKCD-UHFFFAOYSA-N 192.170 2.140 0 50 AEAA CCOC(=O)C1(c2ccccc2)CC1 57382690 QYTKZIORFMEULA-UHFFFAOYSA-N 190.242 2.281 0 50 AEAA in-vitro O=C1CCC[C@H](c2ccncc2)C1 77265767 METNHIXEVWGHGN-JTQLQIEISA-N 175.231 2.308 0 50 AEAA CC1=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 104283394 KZJASHFNNVIPCM-AATLWQCWSA-N 132.206 2.385 0 50 AEAA CC(C)c1cc(C=O)c(O)cc1O 114458290 BYGBGNAPGTYELT-UHFFFAOYSA-N 180.203 2.034 0 50 AEAA Cc1cc(C)c(C(=O)O)c(Cl)n1 70783 CXNWZXGXVPYAST-UHFFFAOYSA-N 185.610 2.050 0 50 AEAA in-vitro NNc1ccc(Cl)cc1Cl 85236 ZTPAUBJZUBGGEY-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro C[C@@H]1C[C@@H](c2csc(N)n2)CCO1 229881 WYBPUKOFPOGBCT-RQJHMYQMSA-N 198.291 2.008 0 50 AEAA O=C(O)c1cccn1-c1ccccc1 1562295 GMLCQPJLSFPJMX-UHFFFAOYSA-N 187.198 2.176 0 50 AEAA in-vitro CC(C)[C@@H]1CC[C@@H](C)CCN1 5179817 SYLDGZKLJZOUTQ-ZJUUUORDSA-N 155.285 2.421 0 50 AEAA in-vitro CC1=CCC2(CC1)COC(C)OC2 5296733 SQSXUNXZNYMMBB-UHFFFAOYSA-N 182.263 2.496 0 50 AEAA N[C@@H]1CCCN(C2CCCCCC2)C1 19735497 COVKJYPACMRCGA-LLVKDONJSA-N 196.338 2.132 0 50 AEAA in-vitro CCCOc1cc(F)ccc1N 22211103 SBZBXSHAXXTYTF-UHFFFAOYSA-N 169.199 2.197 0 50 AEAA CCc1cc2c(cc1CC)CC(N)C2 38409954 KGVIJLMNQNSQHB-UHFFFAOYSA-N 189.302 2.237 0 50 AEAA in-vitro CC1=C[C@@H]2c3ccccc3[C@H]1C(=O)N2C 39647273 WFUKBNMIBUGPKT-NEPJUHHUSA-N 199.253 2.243 0 50 AEAA Cc1ccc([C@H]2NCCS2)cc1 52537820 NLKGQUAQKCOAHV-JTQLQIEISA-N 179.288 2.330 0 50 AEAA in-vitro CC(C)(C)OC(=O)NCCC1CC1 83912717 GTSSBABWJUSJMR-UHFFFAOYSA-N 185.267 2.311 0 50 AEAA CN[C@@H]1[C@@H](C)CCC[C@H]1C 238850490 BWVAXYOVGQELNQ-BRPSZJMVSA-N 141.258 2.031 0 50 AEAA in-vitro Cc1onc(-c2ccccc2)c1N 129012 QWMOVJWPTZATFS-UHFFFAOYSA-N 174.203 2.232 0 50 AEAA in-vitro O=C(Nc1ccccc1)c1ccncc1 188331 FCTZHFATVFONMW-UHFFFAOYSA-N 198.225 2.334 0 50 AEAA in-vitro Cc1[nH]c(=O)cc2c1[nH]c1ccccc12 3984206 FQLGCNFXJPRFNZ-UHFFFAOYSA-N 198.225 2.318 0 50 AEAA biogenic CCOc1ncccc1OC(C)C 74937750 CRYXZQKEFVBOST-UHFFFAOYSA-N 181.235 2.268 0 50 AEAA Cc1ccc(N=S=O)cc1C 96032114 IPTCRAWAZUAMCN-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA CC(C)(C)OC(=O)N[C@@H]1CC12CCC2 238101555 QVFURYRVRJIKNV-MRVPVSSYSA-N 197.278 2.454 0 50 AEAA Cc1cc(C(F)F)oc1C(=O)O 521399290 BKZJBLSVTDOQDK-UHFFFAOYSA-N 176.118 2.224 0 50 AEAA in-vitro Cc1cccc([C@@H](C)O)c1 2508058 SPNHUMWMKXWVIU-MRVPVSSYSA-N 136.194 2.048 0 50 AEAA in-vitro O=[S@](O)c1ccc2ccccc2c1 15524570 LTSBKUWFXANFCU-UHFFFAOYSA-N 192.239 2.420 0 50 AEAA CCOP(=O)(/C=C\OC)OCC 71774029 XITWMFLURWKLNO-SREVYHEPSA-N 194.167 2.370 0 50 AEAA CC/C=C/N1CCCCC1 100074713 YBTBLUIZFVXVOK-XVNBXDOJSA-N 139.242 2.396 0 50 AEAA CC(C)C[C@@]1(C)CCC(=O)O1 142988318 FYCSOGUTPYPJAW-SECBINFHSA-N 156.225 2.128 0 50 AEAA CC(C)(C)c1cc(C(=O)O)ccc1O 2566008 PVFDJRIEGYDIEK-UHFFFAOYSA-N 194.230 2.388 0 50 AEAA CC(=O)c1c(C)ccc(C)c1C(=O)O 3080793 PLPCBYJKZUCSKL-UHFFFAOYSA-N 192.214 2.204 0 50 AEAA CCc1cccc(C=O)c1 5956503 LLYXUFQXCNIGDG-UHFFFAOYSA-N 134.178 2.062 0 50 AEAA in-vitro Cc1ccccc1NC[C@H]1CCCN1 6658188 FNFCTCMHSWWLKU-LLVKDONJSA-N 190.290 2.159 0 50 AEAA in-vitro Brc1cccc2c1OCC2 66340040 VGOUXHRZQNPOPY-UHFFFAOYSA-N 199.047 2.384 0 50 AEAA in-vitro O[C@@H]1C[C@H]2c3ccccc3[C@H]1[C@H]1C[C@@H]12 101046401 RVKLCRLOJBMQHT-SJHCENCUSA-N 186.254 2.268 0 50 AEAA O=C(O)c1cc2sc(F)cc2[nH]1 115644857 MDPWNOVTUQUEHP-UHFFFAOYSA-N 185.179 2.067 0 50 AEAA Cc1ccc2c(c1)CC(C)(C)NC2 213079843 VVSWENIUGDNQDT-UHFFFAOYSA-N 175.275 2.419 0 50 AEAA C[C@@H]1C[C@H](CC(F)(F)F)[C@@H](C)N1 238857075 YAOVUTLHVSFKBC-FSDSQADBSA-N 181.201 2.325 0 50 AEAA Cc1nccn1CCC(C)(F)F 336193999 JAEBTTPQMWKVGA-UHFFFAOYSA-N 174.194 2.237 0 50 AEAA c1ccc(-c2csnn2)cc1 106080 AWPNFXRMNNPKDW-UHFFFAOYSA-N 162.217 2.205 0 50 AEAA in-vitro COc1c(C)cc(C(=O)O)cc1C 165598 WXVQURJGDUNJCS-UHFFFAOYSA-N 180.203 2.010 0 50 AEAA biogenic,in-vitro O=C(O)c1cc(Cl)ncc1Cl 168852 GFOVTTQVBDEYPP-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CCNC(=O)Nc1ccccc1CC 396773 JAHSEFKRRSXNTA-UHFFFAOYSA-N 192.262 2.390 0 50 AEAA C1=C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 2572140 HECLRDQVFMWTQS-QCLAVDOMSA-N 132.206 2.385 0 50 AEAA CC(C)[C@@H]1CCN(C(C)(C)C)C[C@H]1O 5720671 NJSWWHDOFFQMOJ-WDEREUQCSA-N 199.338 2.124 0 50 AEAA Cc1cc(F)cc(C)c1C(=O)O 7023210 PQYFAAZGSGZNGG-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA in-vitro Cc1ccc2c(ccn2CC(=O)O)c1 75233413 ZEFVFNWEWVMCFY-UHFFFAOYSA-N 189.214 2.034 0 50 AEAA COc1ccnc2ccc(F)cc12 77255305 WCJDENBNMSTOGC-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA CC1(C)CC(=O)c2ccoc2C1 1448408 RVZYKXUAFRJYAT-UHFFFAOYSA-N 164.204 2.435 0 50 AEAA in-vitro CC(=O)CSc1ccccc1 1690590 XREBEJBUPRGGTB-UHFFFAOYSA-N 166.245 2.368 0 50 AEAA in-vitro CCOc1ccc(N)cc1OCC 2166367 IKYZLUAAOLUOFW-UHFFFAOYSA-N 181.235 2.066 0 50 AEAA in-vitro CC(=O)C[C@@H](C)C(F)(F)F 2172946 HKQSMEFTQUDYKY-SCSAIBSYSA-N 154.131 2.164 0 50 AEAA Cc1ccnc(C[C@@H]2CCCCN2)c1 3734804 DBKDDPQJNILUTP-NSHDSACASA-N 190.290 2.075 0 50 AEAA in-vitro Cn1cc(C=O)c2ccc(F)cc21 4998962 IQKABDVTBNOGEW-UHFFFAOYSA-N 177.178 2.130 0 50 AEAA in-vitro C[C@H](N)c1ccc2[nH]ccc2c1 5721758 IRGHGODKKCDIFK-ZETCQYMHSA-N 160.220 2.188 0 50 AEAA biogenic,in-vitro Clc1ccc(-c2cccnc2)nn1 26420569 ORJRJVSMOMIYGH-UHFFFAOYSA-N 191.621 2.192 0 50 AEAA in-vitro Cc1ccc(C)c2c1OCC[C@H]2O 34129850 RNWJGTPQLSTCLV-SECBINFHSA-N 178.231 2.119 0 50 AEAA Cc1ccc([C@H]2OCCN[C@H]2C)cc1 36965091 NWNCIXFIIDVRKE-JQWIXIFHSA-N 191.274 2.044 0 50 AEAA CC(=O)c1cc(C(C)C)c(O)cc1O 66324905 YFIAXNACMLJXRX-UHFFFAOYSA-N 194.230 2.424 0 50 AEAA in-vitro CCc1sc(Cl)nc1C(=O)O 82221643 RVBBBKNEWQFTQF-UHFFFAOYSA-N 191.639 2.057 0 50 AEAA O=C(O)Cc1cc(F)cc(Cl)c1 732126 GFLQMGYDUPLXHZ-UHFFFAOYSA-N 188.585 2.106 0 50 AEAA in-vitro COCCCN[C@H]1CCC[C@H](C)C1 2897669 CHVSKJXXEAHNKD-QWRGUYRKSA-N 185.311 2.191 0 50 AEAA Cc1ccccc1[C@@H](C)N 3411323 ZCDYTNZJBGSKFI-MRVPVSSYSA-N 135.210 2.015 0 50 AEAA in-vitro CNCc1ccc(C)cc1C 4206311 VSBDOKRWYVKYIE-UHFFFAOYSA-N 149.237 2.023 0 50 AEAA Clc1ccccc1C[C@@H]1CCNC1 4293760 SVJGDVDJMBNCGU-VIFPVBQESA-N 195.693 2.492 0 50 AEAA in-vitro COc1ccc2c(c1)CCCO2 28580494 GIKMYBNGVOXIJU-UHFFFAOYSA-N 164.204 2.020 0 50 AEAA O=C(NC1CCCC1)NC1CCCC1 32862731 MESPVYAMQSEYCK-UHFFFAOYSA-N 196.294 2.171 0 50 AEAA in-vitro Cc1cccc(CNC(=O)C(C)C)c1 34578540 OXBHKMYSNJUBMV-UHFFFAOYSA-N 191.274 2.267 0 50 AEAA COc1cccc2cnc(Cl)nc12 35270039 OENQTKSMBDNMQX-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro CCC(CC)NC(=O)C(C)(C)C 59014343 NZXHBOUGYJNLGY-UHFFFAOYSA-N 171.284 2.337 0 50 AEAA NCc1cccc(C(F)F)c1 90608878 LTULTTDUHMVBFD-UHFFFAOYSA-N 157.163 2.083 0 50 AEAA in-vitro CN1CC[C@@](C)(c2ccccc2)C1 96027277 FDGNGLIFUYSZIQ-GFCCVEGCSA-N 175.275 2.280 0 50 AEAA O[C@H]1C=C2[C@H]3CCC[C@@H](C3)[C@H]2C1 101080892 GPIVXAKVGUQXEF-FTYOSLGDSA-N 164.248 2.114 0 50 AEAA Oc1cccc(C2CC2)c1F 218394415 PLLVKKPNIKTJOZ-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA O=Cc1cc(F)cc(F)c1S 669372191 HDSKHBQRCKHBNV-UHFFFAOYSA-N 174.171 2.066 0 50 AEAA CC(C)N(C)[C@H]1CC(=O)CC[C@H]1C 725361695 OYABZYVIWYHLNR-KOLCDFICSA-N 183.295 2.084 0 50 AEAA Fc1ccc2cc[nH]c2c1 163312 YYFFEPUCAKVRJX-UHFFFAOYSA-N 135.141 2.307 0 50 AEAA CC(C)(C)C(=O)[C@@H](O)C(C)(C)C 402104 YMRDPCUYKKPMFC-SSDOTTSWSA-N 172.268 2.009 0 50 AEAA in-vitro O=C1CCC[C@H]2CCC[C@@H]12 1571250 FKHQVTZBKCBVOA-HTQZYQBOSA-N 138.210 2.156 0 50 AEAA CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2 2539614 MDFWXZBEVCOVIO-WEDXCCLWSA-N 153.269 2.160 0 50 AEAA Cc1ccc(N[C@@H](C)C(=O)O)cc1C 4244773 UXGOZGJGLUEQCM-VIFPVBQESA-N 193.246 2.188 0 50 AEAA O=c1cccc(-c2ccccc2)[nH]1 8772720 ZLUIDXRFWSPPCC-UHFFFAOYSA-N 171.199 2.042 0 50 AEAA in-vitro Cn1ccc2c(Cl)nccc21 20358099 YDHGAILLVNWKRE-UHFFFAOYSA-N 166.611 2.227 0 50 AEAA in-vitro CCCC[C@H](N)C(C)C 32148476 WXTMKAIMGVITMT-QMMMGPOBSA-N 129.247 2.160 0 50 AEAA C=Cc1ccccc1C(=O)O 33506137 XUDBVJCTLZTSDC-UHFFFAOYSA-N 148.161 2.028 0 50 AEAA CN(C)CCOc1ccc(Cl)cc1 33809171 KKPXBCIAUAJAHE-UHFFFAOYSA-N 199.681 2.280 0 50 AEAA O=C(c1ccncc1)c1ccc(O)cc1 38614536 LLLTWNAZYHQOLL-UHFFFAOYSA-N 199.209 2.018 0 50 AEAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2 100004680 DSSYKIVIOFKYAU-XVKPBYJWSA-N 152.237 2.402 0 50 AEAA biogenic,in-man Cc1cc(O)n(C2CCCCC2)n1 117301152 JHVUUWMFCYLLCM-UHFFFAOYSA-N 180.251 2.402 0 50 AEAA COC(=O)Cc1cc(Cl)ccc1C 139553029 XLHZFOYOPXGOBW-UHFFFAOYSA-N 198.649 2.364 0 50 AEAA CC[C@@H]1S[C@H](C)C[C@@H](O)[C@H]1C 822743035 DMTMCTVSIABXHQ-BGZDPUMWSA-N 174.309 2.287 0 50 AEAA CCP(=O)(CC)CC 400095 ZSSWXNPRLJLCDU-UHFFFAOYSA-N 134.159 2.409 0 50 AEAA CCSc1ccccn1 1671802 FNTBXHXRHAFYJT-UHFFFAOYSA-N 139.223 2.194 0 50 AEAA COCCCN[C@@H]1CCC[C@H](C)C1 2897667 CHVSKJXXEAHNKD-WDEREUQCSA-N 185.311 2.191 0 50 AEAA Brc1cnc2c(c1)CCC2 15042123 AOUSQPREWBGRAO-UHFFFAOYSA-N 198.063 2.333 0 50 AEAA OCc1cocc1-c1ccccc1 34440119 PIFIVNZGERIFBY-UHFFFAOYSA-N 174.199 2.439 0 50 AEAA Oc1cc(F)cc2ncccc12 95704946 FUYGHHLBDSWSQT-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA O=C(O)[C@@]12CCC[C@@](F)(CC1)C2 1857782030 HKXYEPCTONMRFW-DTWKUNHWSA-N 172.199 2.134 0 50 AEAA c1ccc(CCc2ccccn2)nc1 32304 WBIBUCGCVLAPQG-UHFFFAOYSA-N 184.242 2.262 0 50 AEAA CC(=O)SCC(=O)c1ccccc1 384091 YHBPLTWKUZODDY-UHFFFAOYSA-N 194.255 2.149 0 50 AEAA O=C(O)c1ccnc(Cl)c1Cl 2386401 VGKZZKKTZKRCPA-UHFFFAOYSA-N 192.001 2.087 0 50 AEAA in-vitro CC[C@@H](O)CCC(C)C 2508087 MNBIBGDICHMQFN-MRVPVSSYSA-N 130.231 2.194 0 50 AEAA in-vitro CC(=O)Cc1cccc(Cl)c1 2572216 VCNYPJMEQHTAHS-UHFFFAOYSA-N 168.623 2.472 0 50 AEAA O=C1CCCN1c1cccc(Cl)c1 3109863 AFHUWZFARIICFX-UHFFFAOYSA-N 195.649 2.467 0 50 AEAA in-vitro CC(=O)c1ccc2cc[nH]c2c1 20297212 MVLKLQSCKJWWLP-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA in-vitro CCOc1cccc(NC(C)=O)c1 260147 YVTBOWVWYXJHLD-UHFFFAOYSA-N 179.219 2.044 0 50 AEAA Fc1cccc([C@@H]2CCCN2)c1 2582595 OADZVVBVXBBMPW-JTQLQIEISA-N 165.211 2.250 0 50 AEAA in-vitro CC1(C)COC([C@@H]2[C@H]3C=CC[C@@H]23)OC1 71774234 XHHPFYUDUXGKJQ-IVZWLZJFSA-N 194.274 2.208 0 50 AEAA C[C@@H](N)c1csc(Cl)c1 75085241 SAQCVDJQOQOHIT-SCSAIBSYSA-N 161.657 2.421 0 50 AEAA Oc1ccc2c(c1)-c1ccccc1[C@@H]2O 95495740 MXVUUOPKYAQYPU-ZDUSSCGKSA-N 198.221 2.454 0 50 AEAA Brc1ccn2cncc2c1 107187239 MMDCOOMHHPUECK-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA C[C@@H]1[C@@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C 138098439 YCJJWXPLEWSYFQ-RYPBNFRJSA-N 182.263 2.389 0 50 AEAA O=C(O)[C@H]1CCCc2ccccc2C1 200465202 BEXYWONCDUOLRZ-NSHDSACASA-N 190.242 2.266 0 50 AEAA Cc1ccc(Br)c(C)n1 331606 TUJVGHCSNXCAFE-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA in-vitro CCN(CC)c1ccccc1N 1604515 YNAKESQZGPZDDZ-UHFFFAOYSA-N 164.252 2.115 0 50 AEAA in-vitro CC(C)(O)c1ccc(F)cc1 2527972 QURXIISLVHJNGB-UHFFFAOYSA-N 154.184 2.053 0 50 AEAA in-vitro CC(C)n1c(C2CC2)n[nH]c1=S 2569174 OGJCKPKUGAEGKI-UHFFFAOYSA-N 183.280 2.399 0 50 AEAA in-vitro c1ccc2c(c1)ncc1cccn12 4007913 IEOUSWADWJLLCH-UHFFFAOYSA-N 168.199 2.488 0 50 AEAA Oc1ccc2cc(F)cnc2c1 39089015 PWYWRUGPXKKQEE-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro Cc1cccc([C@@H](C)N)c1C 39952071 BCMVLFXVTXOVBQ-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro Brc1cc2cc[nH]c2cn1 40571771 HIYAJEAFUVCOFA-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC(C)(Oc1cccc(F)c1)C(=O)O 41947380 WNHXSYGZWLWWFD-UHFFFAOYSA-N 198.193 2.068 0 50 AEAA CCNc1ccc(N)c2cccnc12 88189262 LTXICSUQDPHFPC-UHFFFAOYSA-N 187.246 2.249 0 50 AEAA CC1(C)[C@H]2C[C]3[CH][C](C=O)[CH][C]3[C@H]1C2 104303512 PBWNOKQHZAFSBV-CMPLNLGQSA-N 187.262 2.397 0 50 AEAA COc1ccc2sc(OC)nc2c1 211661984 JIBSQBQKBMSSDU-UHFFFAOYSA-N 195.243 2.314 0 50 AEAA CCN[C@@H]1CCCc2[nH]ccc21 725272687 SXCAXJPMVYIKQK-SECBINFHSA-N 164.252 2.002 0 50 AEAA OCc1csc2ccccc12 158712 UYGMKSKKGSUAHB-UHFFFAOYSA-N 164.229 2.394 0 50 AEAA in-vitro COC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 1602880 ITNHSNMLIFFVQC-BDAKNGLRSA-N 182.263 2.398 0 50 AEAA COc1ccc2cccc(N)c2c1 1670112 PYPBAWHTDYSLKJ-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA NCCc1ccc(C(F)(F)F)cc1 2380362 HMFOBPNVAAAACP-UHFFFAOYSA-N 189.180 2.207 0 50 AEAA in-vitro COc1ccc2[nH]c(C)c(C=O)c2c1 4384207 KDXXXECBTWLZSQ-UHFFFAOYSA-N 189.214 2.297 0 50 AEAA CC[C@H](N)c1ccc(OC)c(C)c1 9245924 MECIQEXMKYMTBM-JTQLQIEISA-N 179.263 2.413 0 50 AEAA O=c1[nH]c2ccccc2cc1Cl 14982495 UXKKFPGAZIINBX-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA FC1(F)CCC2(CCNC2)CC1 257895848 ODRLQDMUBHUYOE-UHFFFAOYSA-N 175.222 2.175 0 50 AEAA in-vitro Cc1nc2cc(O)ccc2s1 78988 LAKVUPMDDFICNR-UHFFFAOYSA-N 165.217 2.310 0 50 AEAA in-vitro CCOCc1ccccc1 1586382 AXPZDYVDTMMLNB-UHFFFAOYSA-N 136.194 2.223 0 50 AEAA endogenous,in-man CC(=O)NC(C)(C)Cc1ccccc1 1686039 AVEJEOTYLAFEDZ-UHFFFAOYSA-N 191.274 2.144 0 50 AEAA CCCC[C@H](CC)CO[N+](=O)[O-] 1849702 NKRVGWFEFKCZAP-QMMMGPOBSA-N 175.228 2.411 0 50 AEAA CCc1cccc2cc(C(=O)O)[nH]c12 3748652 LWSBDGLASRGBIM-UHFFFAOYSA-N 189.214 2.429 0 50 AEAA in-vitro C[C@H]1CNc2ccccc2C1 11633166 BUZMGUAGCNSWQB-MRVPVSSYSA-N 147.221 2.291 0 50 AEAA in-vitro COC1=CC=CC=CC=C1 71785499 YFWWZNBRXHMZOC-UHFFFAOYSA-N 134.178 2.199 0 50 AEAA COc1ccc(O)cc1OC(C)C 75575887 HBFFHNKPHMVKIT-UHFFFAOYSA-N 182.219 2.188 0 50 AEAA O=C(O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 2332241358 JIMXXGFJRDUSRO-MSJOFSJJSA-N 180.247 2.287 0 50 AEAA Cc1ccnc2c1CCCC2 6071999 LGYCOYCCCKHXGC-UHFFFAOYSA-N 147.221 2.269 0 50 AEAA endogenous,in-man C[C@H]1CNC(=S)Nc2ccccc21 71773226 UAXBMQBUEBAKIU-ZETCQYMHSA-N 192.287 2.090 0 50 AEAA OCc1ccc(CC(F)(F)F)cc1 213448063 PEJVXOLAPROZSH-UHFFFAOYSA-N 190.164 2.284 0 50 AEAA in-vitro COc1ccc(N)c(Cl)c1C 536953984 KQLDYNCBJSQCRC-UHFFFAOYSA-N 171.627 2.239 0 50 AEAA CC[C@@H]1CCC(=O)C[C@H]1N1CCCC1 725359993 HWDDQQZPHJLZKY-ZYHUDNBSSA-N 195.306 2.230 0 50 AEAA O=C(O)c1ccc(-c2ccccc2)[nH]1 135489 YEQVNAGNEONSTR-UHFFFAOYSA-N 187.198 2.380 0 50 AEAA COC(=O)c1cc2c(C)cccc2[nH]1 2534081 JQTOCKRAYJKZOI-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro c1ccc([C@@H]2CSCCN2)cc1 2585753 JIBMCWSAEWAKIP-JTQLQIEISA-N 179.288 2.064 0 50 AEAA in-vitro Nc1nc(-c2cccs2)cs1 3954060 XRNPDKQNHIKARG-UHFFFAOYSA-N 182.273 2.454 0 50 AEAA in-vitro N[C@H](c1ccccc1)c1cccnc1 4413658 XDYKWHGBZMOSDC-GFCCVEGCSA-N 184.242 2.130 0 50 AEAA in-vitro NCC1CCC(C(F)(F)F)CC1 15442360 XAKIXQQQAQHCMN-UHFFFAOYSA-N 181.201 2.314 0 50 AEAA in-vitro c1ccc2c3c(oc2c1)CNCC3 34189065 LDUZILRBWUAJLE-UHFFFAOYSA-N 173.215 2.079 0 50 AEAA CCc1cc(OC)c(O)cc1F 36533701 KJKDEXSEEDJRNQ-UHFFFAOYSA-N 170.183 2.102 0 50 AEAA in-vitro O[C@@H]1CCCC[C@@H]1Oc1ccccc1 37695686 YQVLZECCVJWFMV-NEPJUHHUSA-N 192.258 2.369 0 50 AEAA COC(=O)c1cc(F)cc(C)c1F 104457374 PEINXYFJYNQXAU-UHFFFAOYSA-N 186.157 2.060 0 50 AEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC1CC1 250999112 DHRCZOURPFGDAD-GUBZILKMSA-N 193.290 2.091 0 50 AEAA O=C(O)C12CC(CC(F)(F)F)(C1)C2 1857784251 ZAGSLIAEWKWITG-UHFFFAOYSA-N 194.152 2.194 0 50 AEAA O=Cc1c(F)ccc(Cl)c1F 157238 HFKZZEDGXXYRDW-UHFFFAOYSA-N 176.549 2.431 0 50 AEAA in-vitro CC(C)(C)[C@@H]1CCCCN1 2582613 XVHXKRXHTZYTDU-QMMMGPOBSA-N 141.258 2.175 0 50 AEAA CC1(C)[C@@H](N)[C@@]2(C)CC[C@@H]1C2 4288810 CBYXIIFIKSBHEY-MRTMQBJTSA-N 153.269 2.160 0 50 AEAA O=Cc1c(F)cnc2ccccc12 71256363 UQWORFGWYGKZNZ-UHFFFAOYSA-N 175.162 2.186 0 50 AEAA CC[C@H](C)C[C@@](CC)(CN)OC 85099932 ATKPLRRYWRYPHI-UWVGGRQHSA-N 173.300 2.177 0 50 AEAA O=Cc1ccc(Br)s1 32313 GFBVUFQNHLUCPX-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA c1ccc(-c2cn3cccnc3n2)cc1 88124 ONYRUSCZUWEZDP-UHFFFAOYSA-N 195.225 2.396 0 50 AEAA in-vitro CN(C)C(=O)Nc1cccc(Cl)c1 395072 QLQDWOFJALEHSP-UHFFFAOYSA-N 198.653 2.434 0 50 AEAA in-vitro CC(=O)c1ccc2c(c1)C[C@H](C)O2 3881724 MORJCRDAGOARLY-ZETCQYMHSA-N 176.215 2.213 0 50 AEAA biogenic CCCC[C@H]1CCCC(=O)O1 5239363 PXRBWNLUQYZAAX-QMMMGPOBSA-N 156.225 2.272 0 50 AEAA endogenous,in-man C[C@H]1C(=N)N(C)c2ccccc21 6235564 MUPWCFPEZUOVFP-SSDOTTSWSA-N 160.220 2.217 0 50 AEAA Cc1cccc(-c2cnc(N)nc2)c1C 32587245 KALBUKLOYKTUTR-UHFFFAOYSA-N 199.257 2.343 0 50 AEAA Nc1ccc(Cl)c(C(F)(F)F)n1 95761871 VPVLDKKSLCMFPO-UHFFFAOYSA-N 196.559 2.336 0 50 AEAA in-vitro CC(=O)Nc1cccc2c1CCC2 116668923 LVVKZNOWQZDHEA-UHFFFAOYSA-N 175.231 2.134 0 50 AEAA Fc1cc(Cl)cc(F)n1 150017025 CDZPCWJQQHUYMA-UHFFFAOYSA-N 149.527 2.013 0 50 AEAA C[C@H]1Cc2nc(Cl)ncc2[C@@H](C)O1 307616038 PHJLQMIFQFNHPN-NTSWFWBYSA-N 198.653 2.152 0 50 AEAA CCCCC[C@@H]1CC[C@H](CN)O1 379322923 MLUWHWVYRZIIPD-NXEZZACHSA-N 171.284 2.073 0 50 AEAA CNC(=O)Nc1c(C)cccc1C 397213 CNLRIEZQTWVNRJ-UHFFFAOYSA-N 178.235 2.055 0 50 AEAA OCCOc1ccc2ccccc2c1 1670115 BQPBZDSDFCDSAO-UHFFFAOYSA-N 188.226 2.211 0 50 AEAA CC(C)NC(=O)c1ccccc1Cl 1673388 KZCIDWXYXMLKBQ-UHFFFAOYSA-N 197.665 2.478 0 50 AEAA CCC(=O)CC(C)C 2034329 DXVYLFHTJZWTRF-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA endogenous,in-man COc1ccc(SC)cc1OC 2511090 MZQNRIUEBXIVOR-UHFFFAOYSA-N 184.260 2.426 0 50 AEAA Cc1ccc(S)cc1F 4255980 NLIOVTBTQHQXHO-UHFFFAOYSA-N 142.198 2.423 0 50 AEAA N=C(N)C1(c2ccc(Cl)cc2)CC1 84262592 ZFODIMWFQJDACW-UHFFFAOYSA-N 194.665 2.308 0 50 AEAA O=C(O)c1ccc(F)c2ncccc12 85400030 GCKAHUABSFTSDF-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro C[C@@H]1CCNC[C@@H]1c1ccc(O)cc1 219747682 AREJFRYDRKNJDY-SKDRFNHKSA-N 191.274 2.105 0 50 AEAA COc1ncc(F)cc1C(F)(F)F 238414553 FCMCCOZJKPCBDG-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC(C)NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 250768768 SDWALQVHXKPAEY-DCAQKATOSA-N 195.306 2.337 0 50 AEAA CC(C)c1cncc(S)c1 757211007 IRAZOLXFOLNTTH-UHFFFAOYSA-N 153.250 2.494 0 50 AEAA O=Cc1ccc(-c2cscn2)nc1 1775954981 DOSHLMXHBSRCPS-UHFFFAOYSA-N 190.227 2.018 0 50 AEAA O=C(O)c1ccc(Cl)cc1F 158136 ZLPXBWMVZANJJQ-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro CCCC[C@H]1CCCCC(=O)N1 2160365 AAIFNMVVDDVHDJ-VIFPVBQESA-N 169.268 2.235 0 50 AEAA COc1cc(C)c(C(C)=O)c(OC)c1 2172372 IFYYUIYMLCRVNB-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA CC(C)[C@H](N)c1ccc(F)cc1 4207406 DKHSXWXHXFRKON-JTQLQIEISA-N 167.227 2.482 0 50 AEAA in-vitro CNC[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 5610873 PWAQHLVFMIZZFN-HBNTYKKESA-N 167.296 2.444 0 50 AEAA C[C@H](O)Cc1c[nH]c2ccccc12 38887595 JXMVNHWZTQYNTJ-QMMMGPOBSA-N 175.231 2.091 0 50 AEAA C=Cc1cccc(Br)n1 82046639 DACJHPBNJLHAGZ-UHFFFAOYSA-N 184.036 2.487 0 50 AEAA in-vitro O=Cc1ccc2cc[nH]c2c1F 215594473 ZUHALAULVRMCDY-UHFFFAOYSA-N 163.151 2.120 0 50 AEAA O=C(O)c1c(F)ccc2ccoc12 219564175 OBVOVAWAKKDUFL-UHFFFAOYSA-N 180.134 2.270 0 50 AEAA CCC[C@H](CC(=O)O)C1CC1 378963184 ZTBNDZRVKKUHBT-MRVPVSSYSA-N 156.225 2.287 0 50 AEAA CCOC(=O)[C@@H]1C[C@H]1c1ccccc1 330073 SRGUIJLJERBBCM-WDEREUQCSA-N 190.242 2.353 0 50 AEAA in-vitro Cc1nc2ccccc2o1 388067 DQSHFKPKFISSNM-UHFFFAOYSA-N 133.150 2.136 0 50 AEAA endogenous,in-man CC[C@H](CO)c1ccccc1 1561841 DNHNBMQCHKKDNI-SECBINFHSA-N 150.221 2.173 0 50 AEAA in-vitro CC(=O)[C@@H](C)Cc1ccccc1 6021028 YEHRTTZJTORGJL-VIFPVBQESA-N 162.232 2.454 0 50 AEAA Clc1cccc([C@H]2CCNC2)c1 19785205 FQSUFJMIMCTWRI-VIFPVBQESA-N 181.666 2.417 0 50 AEAA in-vitro CCCC[C@H](CCC(C)=O)C(=O)O 37631664 GCSBEEPXHXHHEC-SECBINFHSA-N 186.251 2.247 0 50 AEAA [C-]#[N+]c1cccc(F)c1 95698082 GQKWLGUUHHQIQJ-UHFFFAOYSA-N 121.114 2.376 0 50 AEAA in-vitro COc1ccc2nc(OC)ccc2c1 101998717 WYEIXSMRIIYDSB-UHFFFAOYSA-N 189.214 2.252 0 50 AEAA CC[C@@H](N)C1(O)CCCCCCC1 238288610 IEHNVAPDAJZRIE-SNVBAGLBSA-N 185.311 2.199 0 50 AEAA CC(=O)Oc1ccccc1Cl 1596297 CJPVPOYTTALCNX-UHFFFAOYSA-N 170.595 2.265 0 50 AEAA in-vitro Fc1cccc(C[C@@H]2CCCNC2)c1 20442941 NNRHYTAYBNCEOE-NSHDSACASA-N 193.265 2.368 0 50 AEAA in-vitro Clc1ccnc2occc12 85210648 VJSOVZZEMSGHJS-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro CC1(C)COC([C@@H]2[C@@H]3C=CC[C@@H]32)OC1 101369667 XHHPFYUDUXGKJQ-KXUCPTDWSA-N 194.274 2.208 0 50 AEAA COc1c(F)ccc(Cl)c1C=O 115958931 KDASICDOZMKVFC-UHFFFAOYSA-N 188.585 2.300 0 50 AEAA NCCCc1c[nH]c2ccccc12 1708116 OOIAXMPVZJKJHK-UHFFFAOYSA-N 174.247 2.059 0 50 AEAA in-vitro C[C@H]1CC2(CCCN2)C[C@@H]1C 4200224 JQXLMQXLNVVUDS-IUCAKERBSA-N 153.269 2.175 0 50 AEAA in-vitro C[C@H](N)Cc1ccccc1Cl 6021067 IQHHOHJDIZRBGM-ZETCQYMHSA-N 169.655 2.230 0 50 AEAA in-vitro C[C@@H](C(=O)O)n1ccc2ccccc21 8702170 ORDGYGARDALAGC-QMMMGPOBSA-N 189.214 2.287 0 50 AEAA in-vitro Clc1cc2[nH]ccc2cn1 14985682 CBHXTZKXDLDMJZ-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro CC(=O)c1cc(Cl)c(F)cc1N 40441639 LEGKWOITIUDBDW-UHFFFAOYSA-N 187.601 2.264 0 50 AEAA in-vitro Nc1cc(-c2cccc(F)c2)ccn1 44118578 BHKZJXNYODMJKM-UHFFFAOYSA-N 188.205 2.470 0 50 AEAA in-vitro CC(C)(C)c1cccc(CO)c1 79605115 RIKYKLGLLTYYPM-UHFFFAOYSA-N 164.248 2.476 0 50 AEAA C[C@@H]1Oc2ccc(CN)cc2[C@@H]1C 958718623 TXDPAAPKPRWHAR-SFYZADRCSA-N 177.247 2.030 0 50 AEAA CCCC[C@@H]1CCCC(=O)O1 2027286 PXRBWNLUQYZAAX-MRVPVSSYSA-N 156.225 2.272 0 50 AEAA endogenous,in-man CCCOC(=O)NC1CCCCC1 2171179 SBOLKCRPTBJXQW-UHFFFAOYSA-N 185.267 2.455 0 50 AEAA CCCc1cc(C(=O)OC)c(N)s1 2387668 MPMLOEOVNAKTOS-UHFFFAOYSA-N 199.275 2.069 0 50 AEAA in-vitro C[C@@H]1CCCC/C1=C\C(=O)O 4528957 WVSXBGYIOYCXSA-UQBZRGDZSA-N 154.209 2.208 0 50 AEAA O=C1N[C@H](Cc2ccccc2)CS1 12648987 HOTCRDXCVRFUOW-SECBINFHSA-N 193.271 2.054 0 50 AEAA in-vitro O=C1CCc2c(F)ccc(F)c21 32180000 KMWBFTTYYGUTNW-UHFFFAOYSA-N 168.142 2.094 0 50 AEAA in-vitro C1CCCC2(CC1)CCNC2 47218705 UYUUEEXDJGLCLY-UHFFFAOYSA-N 153.269 2.320 0 50 AEAA in-vitro Cc1cc(C(=O)O)c(C)cc1F 147553893 YQUAYBHLIPCMOM-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA CC[C@H]1CCC[C@]1(C)C(=O)O 536955431 YIRGPSLDJHOWJT-CBAPKCEASA-N 156.225 2.287 0 50 AEAA CC[C@@H](N)Cc1c[nH]c2ccccc12 139370 ZXUMUPVQYAFTLF-SNVBAGLBSA-N 188.274 2.448 0 50 AEAA investigational O=C1CS[C@H](c2cccs2)C1 149349 GSSLTFJARJISDG-QMMMGPOBSA-N 184.285 2.495 0 50 AEAA in-vitro Cc1ccc2c(N)c(C)ccc2n1 249512 SSJOWWYMHNQEMM-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro COc1cc(F)cc(Cl)c1 403480 XPZBNEWAZPZUHF-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro CCOC(=O)c1cccc2cc[nH]c12 2561283 WZXGOHXFXHUJLR-UHFFFAOYSA-N 189.214 2.345 0 50 AEAA in-vitro CCCCCC[C@H](C)S(=O)(=O)O 3132734 LHQXHHDBJMMPCQ-QMMMGPOBSA-N 194.296 2.233 0 50 AEAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O 3861695 NOOLISFMXDJSKH-BBBLOLIVSA-N 156.269 2.440 0 50 AEAA endogenous,in-man O=C(O)c1cccc(-c2cnco2)c1 4200683 GDGXRJDVOKNSCX-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA Cc1[nH]c2ccc(CO)cc2c1C 34928994 HBGHELSLEZLWLG-UHFFFAOYSA-N 175.231 2.277 0 50 AEAA in-vitro CCCC[S@](=O)c1ccc(O)cc1 59496458 ZMPPKOROMAJWLI-CYBMUJFWSA-N 198.287 2.300 0 50 AEAA C[C@H]1C(=O)CC[C@@H]2CC[C@@H]21 71785522 IJCQUQNFCBLKQK-GJMOJQLCSA-N 138.210 2.012 0 50 AEAA COC(=O)C(C)(C)c1ccccc1F 91692091 IVXWKJKRFOKJOX-UHFFFAOYSA-N 196.221 2.276 0 50 AEAA in-vitro O=Cc1nccc2ccccc12 1667775 HORFVOWTVOJVAN-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro CC(=O)CSCc1ccco1 1746980 WWWHLSMCOBIZNV-UHFFFAOYSA-N 170.233 2.102 0 50 AEAA CC(=O)c1cc(N)c(C)cc1C 2168002 OZCJSMHHEABGGV-UHFFFAOYSA-N 163.220 2.088 0 50 AEAA Nc1nc2c(F)cccc2s1 2455730 CBVRCEFUXXJLSG-UHFFFAOYSA-N 168.196 2.018 0 50 AEAA in-vitro C=Cc1cccc(OC)c1 2585408 PECUPOXPPBBFLU-UHFFFAOYSA-N 134.178 2.338 0 50 AEAA C[C@H](N)c1nc2c(s1)CCCC2 3708714 XTHNIXNHWPALKL-LURJTMIESA-N 182.292 2.042 0 50 AEAA in-vitro C1CCCC(NC2CCNCC2)CC1 4312825 WVWVYEJJBYWAOQ-UHFFFAOYSA-N 196.338 2.051 0 50 AEAA c1ccc(CN2CCSCC2)cc1 4977451 OYLTYHXSZIVBOZ-UHFFFAOYSA-N 193.315 2.235 0 50 AEAA CNc1cc(F)cc(F)c1 20054574 RVLAHRBSGLXXPZ-UHFFFAOYSA-N 143.136 2.007 0 50 AEAA in-vitro O=C1CCC[C@@]12CCCS2 34566964 RUQAFNPMUNFINH-MRVPVSSYSA-N 156.250 2.005 0 50 AEAA CC[C@H]1NCCO[C@H]1c1ccccc1 37405138 DOMAVIHZFHQQHF-NEPJUHHUSA-N 191.274 2.126 0 50 AEAA CC1=C(C)C[C@@]2(C)N(C)C(=O)[C@@]2(C)C1 45027703 QIEVKSREOPTASJ-VXGBXAGGSA-N 193.290 2.354 0 50 AEAA O=Cc1ccc(-c2ccc(O)cn2)cc1 65355632 KJXYVPADRQMHJU-UHFFFAOYSA-N 199.209 2.267 0 50 AEAA c1ccc(OC2CCCC2)nc1 95495947 OGWSSCLLENRQNX-UHFFFAOYSA-N 163.220 2.403 0 50 AEAA O=C([C]1[CH][CH][CH][CH]1)c1ccccc1 100042533 UYKSPYXBACQFQI-UHFFFAOYSA-N 169.203 2.275 0 50 AEAA C[C@@H]1C[C@@H](N)CCC1(C)C 166063506 IGBKZYUCPMYPJU-SFYZADRCSA-N 141.258 2.160 0 50 AEAA c1ccc(-n2cnnc2C2CC2)cc1 228225395 ZWXFRSZZZMRONH-UHFFFAOYSA-N 185.230 2.145 0 50 AEAA COc1cccc2nc(C=O)sc12 238339416 FVLDHZFHJLLCTB-UHFFFAOYSA-N 193.227 2.117 0 50 AEAA Fc1ccc(C2=CCNCC2)cc1 394412 MVXXCFMHLWEWHY-UHFFFAOYSA-N 177.222 2.202 0 50 AEAA in-vitro COC(=O)c1cccc2cnccc12 1757562 AYIKNXKAUAUIBW-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro C[C@H](O)c1ccccc1Cl 2019598 DDUBOVLGCYUYFX-LURJTMIESA-N 156.612 2.393 0 50 AEAA in-vitro COCCNC1CCCCCCC1 4996415 BNBQYPFUNLPVFT-UHFFFAOYSA-N 185.311 2.335 0 50 AEAA CCCn1cnc2cc(N)ccc21 9280462 ZGJUWPDHPVBCIX-UHFFFAOYSA-N 175.235 2.029 0 50 AEAA in-vitro CCOC(=O)c1c(C)ccnc1Cl 31776927 ZCCWUIFQBCQSAS-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro COc1ccc2c(c1Cl)CCC2=O 35635549 RNDMOLOBKVJEMH-UHFFFAOYSA-N 196.633 2.478 0 50 AEAA in-vitro Cc1ccc2ncccc2c1CN 49584891 HEDUOIPDMFNVLB-UHFFFAOYSA-N 172.231 2.002 0 50 AEAA in-vitro C1=C[C@@H]2CC[C@H]3C=CC1C23 71785747 WFYJSBGFDIPAEJ-DSAQSWLYSA-N 132.206 2.385 0 50 AEAA Cc1c(F)ccc(F)c1C=O 96024809 SXVGOAFGSSAMJV-UHFFFAOYSA-N 156.131 2.086 0 50 AEAA C[C@H](O)CC[C@@H](C)C[C@H]1CCCO1 100704247 OABNYPIBVNFJKA-OUAUKWLOSA-N 186.295 2.353 0 50 AEAA CN(CC(F)(F)F)CC(F)(F)F 113097943 OPFHEHLPNFMXRV-UHFFFAOYSA-N 195.106 2.043 0 50 AEAA Nc1ccc(C(F)(F)CF)cc1 1535541590 VSJICLYFKMIHOY-UHFFFAOYSA-N 175.153 2.330 0 50 AEAA Nc1cc(C2CC2)c(F)cc1F 2332237483 NGJJYLBUBVNTHX-UHFFFAOYSA-N 169.174 2.424 0 50 AEAA Cc1nc(-c2ccccc2)no1 107742 VRRLZUXQTZOCKJ-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA C[C@@H]1CO[C@H](c2ccccc2)O1 493113 CDIKGISJRLTLRA-SCZZXKLOSA-N 164.204 2.121 0 50 AEAA endogenous,in-man Cc1ccc2c(c1)cc(C(=O)O)n2C 531518 WBVJWABYADZXNO-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA in-vitro CC/C=C/CCCCO 1850198 VDHRTASWKDTLER-ONEGZZNKSA-N 128.215 2.115 0 50 AEAA NCCc1csc2c1CCCC2 6857789 QWZNRJVGYXLBCJ-UHFFFAOYSA-N 181.304 2.128 0 50 AEAA Cc1ccc(O[C@H](C)CN)cc1C 10154891 UHWNETBQPWKEAG-SNVBAGLBSA-N 179.263 2.029 0 50 AEAA in-vitro C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1 169616641 YKCSYIYQRSVLAK-CKYFFXLPSA-N 191.274 2.125 0 50 AEAA in-vitro CCOc1ncccc1[Si](C)(C)C 169794046 NSPOWJNYYMMVBR-UHFFFAOYSA-N 195.338 2.026 0 50 AEAA in-vitro CC(=O)OC[C@H](C)c1ccccc1 410083 RVPTTWAAIKMYAH-VIFPVBQESA-N 178.231 2.353 0 50 AEAA in-vitro CC(=O)c1cc(C)oc1C 1602945 KBSVBCHYXYXDAG-UHFFFAOYSA-N 138.166 2.099 0 50 AEAA endogenous,in-man Cc1cn(C)c2ccccc12 1693347 NAPPMSNSLWACIV-UHFFFAOYSA-N 145.205 2.487 0 50 AEAA Brc1c[nH]c2cnccc12 14985827 DAGAQTLMZAEUKX-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC1(C)Cc2ccccc2CN1 19312545 LTJQRZGEPZQDLX-UHFFFAOYSA-N 161.248 2.111 0 50 AEAA in-vitro N[C@H](c1ccccc1)C(F)(F)F 19472249 DZCAUMADOBDJJH-SSDOTTSWSA-N 175.153 2.249 0 50 AEAA in-vitro CCCC(=O)c1ccccn1 32225041 IWVHZRXWFIWOMH-UHFFFAOYSA-N 149.193 2.064 0 50 AEAA in-vitro CCOc1cc(F)cc(F)c1 34742202 UFXQULWBLWHMSV-UHFFFAOYSA-N 158.147 2.364 0 50 AEAA Cc1c(Cl)cccc1CO 39413977 AHZGUZWGHGQNDN-UHFFFAOYSA-N 156.612 2.141 0 50 AEAA in-vitro Cc1c(F)cncc1Br 85210518 XLELTAPOTWVYLE-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro [CH]1[CH][CH][C](Pc2ccccc2)[CH]1 103656276 NXOJSSOMOPSDIW-UHFFFAOYSA-N 173.175 2.353 0 50 AEAA CC(C)[C@H](C)NC(=O)[C@H]1CC1(C)C 170686660 IUURKKYUHISTFZ-DTWKUNHWSA-N 183.295 2.193 0 50 AEAA COC(=O)c1cncc(C(C)(C)C)c1 200776186 FIMQHECRCLYMBA-UHFFFAOYSA-N 193.246 2.166 0 50 AEAA COc1cc(Cl)c(C)cn1 202462036 QGPHODMQQURMEM-UHFFFAOYSA-N 157.600 2.052 0 50 AEAA Clc1cc2ccoc2cn1 211874500 FHXWHQHBNIHVEP-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA Cc1cc(Cl)cc(O)c1F 212102377 WSHDNRRLAUNUEL-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA O=C(O)C1CC2(C1)CC1(CCC1)C2 238687415 CVKCBSAWXUGYTK-UHFFFAOYSA-N 180.247 2.432 0 50 AEAA C=CC(=O)Nc1ccc(Cl)cc1O 1772718332 RUWRUTPEXFENOK-UHFFFAOYSA-N 197.621 2.170 0 50 AEAA CCCCO[C@@H](C)OCC 3130514 VULXTAWRXFGMKL-QMMMGPOBSA-N 146.230 2.186 0 50 AEAA endogenous,in-man COC(=O)C1(c2ccc(F)cc2)CC1 9280725 PYHCKEAPWABESH-UHFFFAOYSA-N 194.205 2.030 0 50 AEAA in-vitro Cc1n[nH]c2c1[C@H]1[C@H](C2)C1(C)C 101658036 BXPXTOORXLMQOD-IMTBSYHQSA-N 162.236 2.014 0 50 AEAA CC1(CN)CCC2(CC1)CC2 536954158 NRNMYGWVRSUVJY-UHFFFAOYSA-N 153.269 2.306 0 50 AEAA Cc1cc(Cl)nc(C(F)F)n1 1857779734 FAOHFLKTRKGDDO-UHFFFAOYSA-N 178.569 2.376 0 50 AEAA Clc1ccccc1[C@@H]1CCNC1 2243532 RCQFNQQYVSNBOJ-MRVPVSSYSA-N 181.666 2.417 0 50 AEAA in-vitro Cc1cc(C(F)(F)F)no1 4137189 PQKSCGVOQVRTEH-UHFFFAOYSA-N 151.087 2.002 0 50 AEAA CNc1ccc2c(c1)CCC2 20048574 LMFUFDQNDUGNCE-UHFFFAOYSA-N 147.221 2.217 0 50 AEAA in-vitro CC[C@@H](N)c1ccccc1OC 20264956 AOUJHJAMITZHPK-SECBINFHSA-N 165.236 2.105 0 50 AEAA in-vitro CC(C)c1ccc2c(c1)CC(=O)N2 32006832 RVQDZCMDQOGRCG-UHFFFAOYSA-N 175.231 2.305 0 50 AEAA Fc1ccc2ncc(Cl)nc2c1 91297130 HXGARDJKGRYPNY-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro CC(C)OB1O[C@@H](C)CC(C)(C)O1 170170932 AHCZPHINTQYKPU-QMMMGPOBSA-N 186.060 2.000 0 50 AEAA CC1(O)CCCCCC1 4578939 XFFKAYOHINCUNU-UHFFFAOYSA-N 128.215 2.092 0 50 AEAA in-vitro COc1ccc2c(c1)[nH]c(=S)n2C 6534016 ZDXVDGBQLMIQFX-UHFFFAOYSA-N 194.259 2.244 0 50 AEAA NCc1cc2cc(F)ccc2s1 32625223 VAFHNDAQEIJQSD-UHFFFAOYSA-N 181.235 2.499 0 50 AEAA in-vitro C[C@H]1CC(=O)[C@H]2C[C@H]1C2(C)C 100201334 QKGNSWNKNMFYRE-XLPZGREQSA-N 152.237 2.258 0 50 AEAA CO[C@H]1CCC[C@]2(C)C[C@@H]12 101137963 QZXZUAYLHDQEQQ-XHNCKOQMSA-N 140.226 2.212 0 50 AEAA CN(C)[C@H]1CC(=O)CC[C@H]1C(C)(C)C 725361935 QLZVQWHWGZCANY-MNOVXSKESA-N 197.322 2.332 0 50 AEAA COC(=O)c1cc(C)c(C)nc1Cl 1857779236 LBJNINMUOCAWKT-UHFFFAOYSA-N 199.637 2.138 0 50 AEAA CC(=O)Nc1cc(C)ccc1C 85774 CXLKSNKWHULUKA-UHFFFAOYSA-N 163.220 2.262 0 50 AEAA biogenic OCCCCCCCCCCO 1758367 FOTKYAAJKYLFFN-UHFFFAOYSA-N 174.284 2.092 0 50 AEAA in-vitro Cc1ccc2cc[nH]c2c1 2141020 ONYNOPPOVKYGRS-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA in-vitro CCOC(=O)c1[nH]cc(CC)c1CC 2507533 MKUZPHYOCYYXJA-UHFFFAOYSA-N 195.262 2.316 0 50 AEAA in-vitro Fc1cc(F)c2cc[nH]c2c1 2572573 MHICCULQVCEWFH-UHFFFAOYSA-N 153.131 2.446 0 50 AEAA in-vitro C[C@H](N)Cc1ccc2c(c1)CCC2 3651179 QYVNZHBQYJRLEX-VIFPVBQESA-N 175.275 2.065 0 50 AEAA in-vitro COc1ccc([C@@H](C)CC(=O)O)cc1 5671439 GTUSGMFEBAENPL-QMMMGPOBSA-N 194.230 2.273 0 50 AEAA in-vitro Fc1cc(Cl)cn2ccnc12 38537031 ICYMCPKHCXZHDA-UHFFFAOYSA-N 170.574 2.127 0 50 AEAA in-vitro CCCCn1cc(Cl)cn1 41367854 QKMUOQWYGYOIIQ-UHFFFAOYSA-N 158.632 2.337 0 50 AEAA Clc1noc(-c2ccccc2)n1 49584913 KQNDRQCJJPCDJO-UHFFFAOYSA-N 180.594 2.390 0 50 AEAA in-vitro COCOc1cccc(Cl)c1 65337447 RPSIAWQCBCDJJK-UHFFFAOYSA-N 172.611 2.323 0 50 AEAA CCCOc1cccnc1OCC 74937749 PJAQCUKZLHHQBT-UHFFFAOYSA-N 181.235 2.269 0 50 AEAA in-vitro CC(C)c1ccc(N)cc1O 88189811 BPCCNIHWUWYKLZ-UHFFFAOYSA-N 151.209 2.098 0 50 AEAA in-vitro CCOC(=O)[C@H]1CCCC(F)(F)C1 95936107 OHHDPRPORLBFLA-ZETCQYMHSA-N 192.205 2.375 0 50 AEAA C[C@](O)(c1ccc(F)cc1)C1CC1 394406 KTXSJDVWEXYQPK-LLVKDONJSA-N 180.222 2.443 0 50 AEAA O=Cc1ccc(-c2ccccc2)[nH]1 1433260 AWLDDDPIAFHCFV-UHFFFAOYSA-N 171.199 2.494 0 50 AEAA COc1ccc2oc(C=O)cc2c1 2015317 OPAYERWEZXLSFC-UHFFFAOYSA-N 176.171 2.254 0 50 AEAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N 4300891 RBMUAGDCCJDQLE-KXUCPTDWSA-N 155.285 2.406 0 50 AEAA in-vitro Clc1ccc2[nH]ncc2c1 4876880 FVNCILPDWNBPLK-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vivo CCCC[C@@H]1OC(=O)C[C@H]1C 5647271 WNVCMFHPRIBNCW-SFYZADRCSA-N 156.225 2.128 0 50 AEAA endogenous,in-man N[C@H]1CCC[C@@H]1c1ccccc1 5934445 VNGYTYNUZHDMPP-MNOVXSKESA-N 161.248 2.281 0 50 AEAA in-man NCc1ccc(OC2CCCC2)cc1 9245901 RGJQWOYBWZMZKZ-UHFFFAOYSA-N 191.274 2.467 0 50 AEAA in-vitro CC(C)(C(=O)O)c1cccc(F)c1 14000284 SVKJEUSESWZLJH-UHFFFAOYSA-N 182.194 2.188 0 50 AEAA in-vitro CCCC[C@H](NC)C(F)(F)F 18681132 CIXGCNLWORCNRF-LURJTMIESA-N 169.190 2.327 0 50 AEAA COC1=CCc2c(cccc2OC)C1 34111842 ZOIDIZPCXGZANV-UHFFFAOYSA-N 190.242 2.324 0 50 AEAA CCc1cc(C=O)ccc1F 39062240 PERBLJWTWNTDHV-UHFFFAOYSA-N 152.168 2.201 0 50 AEAA Fc1ccc2ccncc2c1 66345420 MVVLUJLORMBHLN-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA Cc1cc(N=S=O)ccc1F 96032123 GAYDNTSAAVMEBY-UHFFFAOYSA-N 171.196 2.162 0 50 AEAA CC(C)Oc1ccc2nc(N)oc2c1 97757420 LVKKRDOSSLFVEO-UHFFFAOYSA-N 192.218 2.197 0 50 AEAA CC(C)=CCC[C@@H](C)O 896814 OHEFFKYYKJVVOX-MRVPVSSYSA-N 128.215 2.114 0 50 AEAA endogenous,in-man N=C(N)c1c(Cl)cccc1Cl 1437476 PQVLZHJNFSEYOS-UHFFFAOYSA-N 189.045 2.277 0 50 AEAA in-vitro O=C(Oc1ccccc1)C(F)(F)F 1846603 DVCMYAIUSOSIQP-UHFFFAOYSA-N 190.120 2.154 0 50 AEAA CC(C)Oc1ccccc1C(=O)O 4829078 WWPLDSOFBMZGIJ-UHFFFAOYSA-N 180.203 2.172 0 50 AEAA in-vitro CC[C@@H](C)Sc1nnc(N)s1 4943319 HUXOOJNOENHCDZ-SCSAIBSYSA-N 189.309 2.011 0 50 AEAA in-vitro COc1cc(Cl)cc(C(=O)O)c1 12956692 RRVHCVOVXPMKGF-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro C[S@](=O)c1cccc(Cl)c1 34224346 FTZNJCGVVUVWFH-SNVBAGLBSA-N 174.652 2.077 0 50 AEAA C[C@H](N)c1ccc(Cl)c(F)c1 44560041 SRVZZCBLNXFARS-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA in-vitro NCCC1(C(F)(F)F)CCC1 642882042 XAPDKINLWUOIIP-UHFFFAOYSA-N 167.174 2.068 0 50 AEAA CC(C)CO[C@H]1CC(=O)CC[C@@H]1C 725359598 DSWFIYMFTGLYCT-ONGXEEELSA-N 184.279 2.417 0 50 AEAA Cc1cc2c(cc1CCN)CCCC2 1857781613 MEYUZSCLHTVPRJ-UHFFFAOYSA-N 189.302 2.375 0 50 AEAA CC[C@@H](C)N[C@H](C)CC 1648190 OBYVIBDTOCAXSN-HTQZYQBOSA-N 129.247 2.173 0 50 AEAA CCC[C@@H](O)C(C)(C)C 2164144 PFHLGQKVKALLMD-SSDOTTSWSA-N 130.231 2.194 0 50 AEAA in-vitro c1csc(CNC2CC2)c1 2518411 CZJPDZTVBQYPHD-UHFFFAOYSA-N 153.250 2.000 0 50 AEAA in-vitro CCc1cc(F)ccc1O 2539743 JKZWRPGOAAMNQY-UHFFFAOYSA-N 140.157 2.094 0 50 AEAA in-vitro Cc1ccc(/C=C/C(=O)O)cc1C 2566178 FUVFAUBWEXSLEY-AATRIKPKSA-N 176.215 2.401 0 50 AEAA C[C@@H](Sc1ccccc1)C(=O)O 4200488 SMVCUJHUXYLBIQ-SSDOTTSWSA-N 182.244 2.252 0 50 AEAA NCc1ccc(-c2cccs2)nc1 12370507 GFCYCUAXDJPKDB-UHFFFAOYSA-N 190.271 2.269 0 50 AEAA NC[C@H](c1ccccc1)c1ccccn1 32009658 ZLAZJIVHGNBAGG-GFCCVEGCSA-N 198.269 2.172 0 50 AEAA CC(C)n1ccc(C(F)(F)F)n1 83119806 GCTBVXNBHDUGPB-UHFFFAOYSA-N 178.157 2.483 0 50 AEAA Cc1cc(C2CC2)ccc1CN 306850028 OSUNKIQXGHDFHY-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA NOCc1cccc(C(F)(F)F)c1 167563 NXIOZALQLKJKPW-UHFFFAOYSA-N 191.152 2.096 0 50 AEAA Cc1nc(Cl)cc(Cl)n1 1668486 FIMUTBLUWQGTIJ-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro NCCc1cccc2ccccc12 2037633 RUJHATQMIMUYKD-UHFFFAOYSA-N 171.243 2.341 0 50 AEAA in-vitro c1ccc(CC[C@@H]2CCNC2)cc1 2386727 GLZRMVTXAKDQMC-GFCCVEGCSA-N 175.275 2.229 0 50 AEAA in-vitro Cc1n[nH]c2c1[C@H]1[C@@H](C2)C1(C)C 4693078 BXPXTOORXLMQOD-HZGVNTEJSA-N 162.236 2.014 0 50 AEAA biogenic CCC[C@H](C)NC(=O)C1CCCC1 13017621 MYWUYLQJPXLYHK-VIFPVBQESA-N 183.295 2.481 0 50 AEAA Nc1ccc(N)c2ccccc12 26481333 OKBVMLGZPNDWJK-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA Cc1ccc2[nH]ccc2c1O 38885050 URGMLVWXPXSAKY-UHFFFAOYSA-N 147.177 2.182 0 50 AEAA in-vitro CCOc1ccc(F)cc1F 39147555 YFTKVFURNXPNGQ-UHFFFAOYSA-N 158.147 2.364 0 50 AEAA CN[C@H]1CCCO[C@@H]1c1ccccc1 71773725 XDTINDYHYPOJLF-NWDGAFQWSA-N 191.274 2.126 0 50 AEAA CC(C)C(=O)c1ccccc1C=O 238204628 OZXWCOLFUNTFSN-UHFFFAOYSA-N 176.215 2.338 0 50 AEAA NCC1(c2ccccc2)CC(F)(F)C1 257905365 ZKDASHDGLBHTHB-UHFFFAOYSA-N 197.228 2.312 0 50 AEAA Cc1cc(N)c(Cl)cc1F 389732 OXINUINVVAJJSE-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA in-vitro CCN(C(=O)NC)c1ccccc1C 399319 HMPWDAVSLOXORS-UHFFFAOYSA-N 192.262 2.161 0 50 AEAA CC(C)(C)n1cc[n+](C(C)(C)C)c1 2513721 MXBZSBSKUMTJDH-UHFFFAOYSA-N 181.303 2.286 0 50 AEAA in-vitro CCOC(=O)c1ccc(CC)cc1 2561284 ZPUKPAPWEWUPTC-UHFFFAOYSA-N 178.231 2.426 0 50 AEAA in-vitro OCCc1c(F)cccc1Cl 2570119 UYZAUXBNFFFZFA-UHFFFAOYSA-N 174.602 2.014 0 50 AEAA in-vitro c1ccc([C@H]2CNCCS2)cc1 14808347 SRYHBJDVLOEJNP-SNVBAGLBSA-N 179.288 2.064 0 50 AEAA in-vivo Cc1nc(Cl)c(F)c(Cl)n1 34136013 IWPZWKNMDQSDQP-UHFFFAOYSA-N 180.997 2.231 0 50 AEAA in-vitro Cc1ccc2cc(C)[nH]c2n1 66055190 KXVBRNVWAHUQSP-UHFFFAOYSA-N 146.193 2.180 0 50 AEAA in-vitro CN(C)c1nc2ccc(O)cc2s1 274145 PTSXJPLARKXKFV-UHFFFAOYSA-N 194.259 2.068 0 50 AEAA in-vitro C[C@@H](C(=O)O)C1CCCCC1 409766 VRLUSLNMNQAPOH-SSDOTTSWSA-N 156.225 2.287 0 50 AEAA in-vitro O=C1CCCC[C@@H]2C[C@@H]2C1 2032079 UHIRTLNJSKJJAR-HTQZYQBOSA-N 138.210 2.156 0 50 AEAA NCCc1c[nH]c2c(Cl)cccc12 6093913 QKRNGBURTLCWBQ-UHFFFAOYSA-N 194.665 2.323 0 50 AEAA in-vitro FC(F)(F)c1nccc(Cl)n1 8700946 OVEGSCLVOXWLIV-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA CC(C)C(NCc1cc[nH]n1)C(C)C 388813176 QCXLTJXYWDLFNY-UHFFFAOYSA-N 195.310 2.180 0 50 AEAA Cc1c(Cl)ncnc1Cl 334079 NUEYDUKUIXVKNB-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro CCC(=O)c1ccc(OC)c(F)c1 1405432 SQXQCZIODUUTAD-UHFFFAOYSA-N 182.194 2.427 0 50 AEAA N[C@H]1CCC[C@@H](C(F)(F)F)C1 8728674 FFCACAFKNHPVNI-RITPCOANSA-N 167.174 2.066 0 50 AEAA in-vitro CC(=O)n1ncc2c(Cl)cccc21 16124233 LCYJCQCITQRLLC-UHFFFAOYSA-N 194.621 2.350 0 50 AEAA in-vitro CC(=O)c1ccc2cccnc2c1 26441100 GYJFYBIYSURMOA-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA Nc1ccc2c(Cl)cccc2n1 34216305 LFNYFPRSHXRDDH-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro Cc1ccnc2cc(O)ccc12 34604229 GXFFWHIKMRPHIV-UHFFFAOYSA-N 159.188 2.249 0 50 AEAA Nc1c(Cl)ccc2ncccc12 38537198 MKJUMRMBGSXZBU-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CN1CCCC(=O)[C@@H]1c1ccccc1 84248954 VYBHWURNVRHSJY-LBPRGKRZSA-N 189.258 2.022 0 50 AEAA CC(F)(F)c1cccc(C=O)n1 213984945 BPDOTSGCXKIXTP-UHFFFAOYSA-N 171.146 2.006 0 50 AEAA Nc1ccc2cc(Cl)cnc2c1 215773074 KVHOHYUPINYSTI-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro C[C@H]1CCC(=O)C[C@@H]1N1CCCCC1 725362992 XWGVPOQXZZETGY-JQWIXIFHSA-N 195.306 2.230 0 50 AEAA CCOc1ccccc1C(C)=O 150879 TVGMOUGXQYQZOL-UHFFFAOYSA-N 164.204 2.288 0 50 AEAA CC(C)(C)[P@](=O)(O)c1ccccc1 197424 AIUXUYWBAIPHHR-UHFFFAOYSA-N 198.202 2.381 0 50 AEAA Cc1ccc(N)cc1Cl 388037 RQKFYFNZSHWXAW-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro CCOC(=O)/C=C/OC1CCCCC1 1600132 PVUNYKLLMJKHCY-CMDGGOBGSA-N 198.262 2.413 0 50 AEAA CC(=O)Cc1c(F)cccc1F 2579282 LAWHOFKPDMZDLJ-UHFFFAOYSA-N 170.158 2.096 0 50 AEAA CC(C)[C@H]1CCCC(=O)C1 3074765 AFFBXUKVORMWSC-QMMMGPOBSA-N 140.226 2.402 0 50 AEAA in-vitro Cc1cccc([C@@H](C)N)c1 3705300 HIJMHAFOUAKOMS-MRVPVSSYSA-N 135.210 2.015 0 50 AEAA in-vitro COc1ccc([C@@H](C)N)cc1C 3705333 GJGLAYDRPDYUPA-MRVPVSSYSA-N 165.236 2.023 0 50 AEAA in-vitro CC(C)CNC(C)(C)C 19093051 KVYFSZGMVJSHDS-UHFFFAOYSA-N 129.247 2.031 0 50 AEAA in-vitro CC(=O)CC/C=C/CCC(C)=O 34273446 DKZLZTWKWHDCAM-ONEGZZNKSA-N 168.236 2.281 0 50 AEAA in-vitro C[C@@](O)(c1ccccc1)[C@H]1CCCO1 71773800 OATKOVDWESVKAW-VXGBXAGGSA-N 192.258 2.073 0 50 AEAA Nc1ncc(Cc2ccccc2)s1 63264 FJIMLXBJUVLMMN-UHFFFAOYSA-N 190.271 2.316 0 50 AEAA in-vivo CCc1ccc(C=O)s1 152280 CLQXZICUPGZTPE-UHFFFAOYSA-N 140.207 2.123 0 50 AEAA Clc1ncnc2ccccc12 809020 GVRRXASZZAKBMN-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro Cc1ccc(OC(C)(C)C(=O)O)cc1 1459158 OQUCRQLGCRZSBH-UHFFFAOYSA-N 194.230 2.237 0 50 AEAA in-vitro CC(=O)c1ccccc1C(C)=O 1845784 LVQFKRXRTXCQCZ-UHFFFAOYSA-N 162.188 2.092 0 50 AEAA in-vitro COc1ccc(F)c(C(C)=O)c1 2572378 DWSVMRLQPHKYOW-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro COc1cccc([C@@H]2CCCN2)c1 2582587 QGKFYRMABWIOIW-NSHDSACASA-N 177.247 2.120 0 50 AEAA in-vitro O=Cc1cccc(N2CCCC2)c1 4277366 KELYFFMWYRNGTF-UHFFFAOYSA-N 175.231 2.099 0 50 AEAA in-vitro CCCC[C@@H](CC)C(=O)NCC 5713350 XLCGTKDLMYYKMD-SECBINFHSA-N 171.284 2.339 0 50 AEAA CC(C)c1[nH]ncc1Br 42415153 LYGXWTVFFARCIJ-UHFFFAOYSA-N 189.056 2.296 0 50 AEAA in-vitro C/C=C(/C)CC 57989981 BEQGRRJLJLVQAQ-XQRVVYSFSA-N 84.162 2.363 0 50 AEAA C[C@H]1CC[C@H](c2ccccc2)N1 83962875 FTUSZADPSPPGFA-GXSJLCMTSA-N 161.248 2.500 0 50 AEAA in-vitro CC(=O)c1cccc2c1C=CC2 146176458 JOSNCHQXTAWOIT-UHFFFAOYSA-N 158.200 2.459 0 50 AEAA Cc1cccc([C@@H]2NC[C@@H]2C)c1 259227782 OONRUXKGIJCBIY-GXSJLCMTSA-N 161.248 2.275 0 50 AEAA CC(=O)Nc1ccc(C)c(C)c1 90475 UAOIEEWQVAXCFY-UHFFFAOYSA-N 163.220 2.262 0 50 AEAA in-vitro O=C1CCCCC[C@@]2(O)CCCC[C@H]12 1721902 HNJAYISDTLYHBO-ZYHUDNBSSA-N 196.290 2.441 0 50 AEAA CC[C@H](N)c1nc2ccc(C)cc2[nH]1 2559705 UAUIXCLRTQDOOJ-QMMMGPOBSA-N 189.262 2.281 0 50 AEAA in-vitro CCc1ccc([C@@H](C)N)cc1 2577186 AMXXYSXDJUIPMZ-MRVPVSSYSA-N 149.237 2.269 0 50 AEAA in-vitro N[C@H](c1ccccc1)C1CC1 3739101 UCRSQPUGEDLYSH-SNVBAGLBSA-N 147.221 2.096 0 50 AEAA in-vitro CCCc1nc(N)sc1CC 6678357 JGWJSBCQVNZWSA-UHFFFAOYSA-N 170.281 2.240 0 50 AEAA in-vitro C[C@H](C(=O)O)n1ccc2ccccc21 8702171 ORDGYGARDALAGC-MRVPVSSYSA-N 189.214 2.287 0 50 AEAA in-vitro c1ccc2c(c1)NC[C@@H]1C[C@H]21 18729842 OEHUSLVNUHYNLQ-CBAPKCEASA-N 145.205 2.216 0 50 AEAA CSC(=S)Nc1ccccn1 33842135 NVNNBNRPKLNWDJ-UHFFFAOYSA-N 184.289 2.141 0 50 AEAA CC[S@](=N)(=O)c1ccccc1 100506852 AQERBDXVCFTGGY-NSHDSACASA-N 169.249 2.112 0 50 AEAA O=C(O)[C@H]1C[C@H]2CCC[C@H]1CC2 238629369 RUBJIIMMNAVITE-CIUDSAMLSA-N 168.236 2.287 0 50 AEAA CCc1ccc(F)c(N)c1F 675056109 CJEIULJWMWQASB-UHFFFAOYSA-N 157.163 2.109 0 50 AEAA OCc1ccc(Cl)cc1Cl 157458 DBHODFSFBXJZNY-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA world CC(C)(C(=O)O)c1ccccc1 1651856 YYEROYLAYAVZNW-UHFFFAOYSA-N 164.204 2.049 0 50 AEAA in-vitro CCCCC[C@H](O)CC 2011663 NMRPBPVERJPACX-MRVPVSSYSA-N 130.231 2.338 0 50 AEAA endogenous,in-man C[C@H]1C[C@@H](c2nc(N)cs2)CCO1 2490127 NBHODAAVXPBHNK-BQBZGAKWSA-N 198.291 2.008 0 50 AEAA C[C@@H]1CCO[C@H]([C@H]2CC=CCC2)O1 4530947 ZDSGJKVTZYQEGZ-VWYCJHECSA-N 182.263 2.494 0 50 AEAA Nc1nccc2cc(Cl)ccc12 36258011 XTKBXXNAQGTFDN-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA O=Cc1ccc(OCC(F)F)cc1 37756010 MFNUWGXZNWXFAA-UHFFFAOYSA-N 186.157 2.143 0 50 AEAA in-vitro Cc1cc(-c2cc(F)ccc2O)[nH]n1 86037066 BTJPITVNLRCLRT-UHFFFAOYSA-N 192.193 2.230 0 50 AEAA CO[C@@H]1/C=C\C=C/C/C=C\C1 101051074 JDWXRRQIRRLYHH-LQQBFWAQSA-N 150.221 2.464 0 50 AEAA [N-]=[N+]=N[C@H]1CCC=CCC[C@H]1O 144277867 XVSMHEMDSKGCNZ-JGVFFNPUSA-N 167.212 2.156 0 50 AEAA CCC[C@H]1CCC(=O)C[C@@H]1N(C)C 725359487 FVLWLHWBEQGQBX-ONGXEEELSA-N 183.295 2.086 0 50 AEAA Cc1[nH]c2ccc(CN)cc2c1C 142398 FHUICSFKWZVPSM-UHFFFAOYSA-N 174.247 2.243 0 50 AEAA biogenic,in-vitro Cc1cc(Cl)ccc1N 157577 CXNVOWPRHWWCQR-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro Cc1cc(=O)oc2ccccc12 300858 PSGQCCSGKGJLRL-UHFFFAOYSA-N 160.172 2.101 0 50 AEAA in-vivo COc1cccc2c1ccn2C 409174 ATEWBFOJLQMYEA-UHFFFAOYSA-N 161.204 2.187 0 50 AEAA Cc1ccc(-c2cc(CN)no2)cc1 11920176 XUZAZIRLRAUPST-UHFFFAOYSA-N 188.230 2.109 0 50 AEAA in-vitro Cc1c[nH]c2ccc(C(=O)O)cc12 14001414 NZUSFHSAVRYCPU-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro CCCCNc1ccccc1N 20382653 NBFBBBHLERFOND-UHFFFAOYSA-N 164.252 2.481 0 50 AEAA in-vitro O=C1CCNc2cccc(Cl)c21 39258705 IPGWKHAWNXWEPG-UHFFFAOYSA-N 181.622 2.338 0 50 AEAA Clc1ncc2ccsc2n1 72338628 VTTHDZKNPJZPEM-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA in-vitro c1ccc([C@@H]2C3CCN2CC3)cc1 96027121 KKIRVYDBCWVSAD-GFCCVEGCSA-N 173.259 2.453 0 50 AEAA C[C@@H]1CCC(=O)C[C@@H]1N1CCCCC1 725362998 XWGVPOQXZZETGY-PWSUYJOCSA-N 195.306 2.230 0 50 AEAA CC1(C)C[C@@H](C(=O)O)[C@@H]1C(F)(F)F 1535645134 VZRKXLVQOHACJO-UHNVWZDZSA-N 196.168 2.296 0 50 AEAA Cc1nc2cc(N)ccc2s1 294934 GPWQHYMVUZYWIK-UHFFFAOYSA-N 164.233 2.187 0 50 AEAA COc1ccc(O)c(Cl)c1 395589 GNVRRKLFFYSLGT-UHFFFAOYSA-N 158.584 2.054 0 50 AEAA in-vitro CC(C)CC(=O)Nc1ccccc1N 8703390 PQMGTKUOCXKMLN-UHFFFAOYSA-N 192.262 2.253 0 50 AEAA in-vitro C[C@@H]1C[C@H](C(=O)O)[C@@H]2CCC[C@@H]12 19908794 ALROYFVGHBWREY-XAVMHZPKSA-N 168.236 2.143 0 50 AEAA CCCC(=O)Oc1cccc(C=O)c1 31975721 XNYMVJXQAYUDBX-UHFFFAOYSA-N 192.214 2.205 0 50 AEAA O[C@@H]1CCCC[C@H]1Oc1ccccc1 37695684 YQVLZECCVJWFMV-VXGBXAGGSA-N 192.258 2.369 0 50 AEAA COC(=O)Nc1ccc2c(c1)CCC2 45069449 IMHCLNOTEWTZHZ-UHFFFAOYSA-N 191.230 2.354 0 50 AEAA COCCN1CC[C@@H]2CCCC[C@H]2C1 685939837 ONJXZURCAZCUNG-RYUDHWBXSA-N 197.322 2.145 0 50 AEAA Cc1nnc(-c2ccccc2)o1 39822 NDQACJBDAQZPCW-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA Cc1ccc(C(=O)CCN(C)C)cc1 50197 CDRIHKYUUKWROD-UHFFFAOYSA-N 191.274 2.129 0 50 AEAA COc1ccc2oc(C)nc2c1 402568 WCXSVOWHNXWHRT-UHFFFAOYSA-N 163.176 2.145 0 50 AEAA CCOC(=O)c1ccc2c(c1)CCC2 1571729 MISHXOQPTHQOTJ-UHFFFAOYSA-N 190.242 2.352 0 50 AEAA in-vitro CCOC(=O)Nc1cc(C)cc(C)n1 8227484 YQGXYZIMKONZOG-UHFFFAOYSA-N 194.234 2.267 0 50 AEAA CSc1ccc(C(=O)O)c(C)c1 34259037 VBZZOJYCFWHFOZ-UHFFFAOYSA-N 182.244 2.415 0 50 AEAA Cc1cc2oc(CN)nc2cc1Cl 34924884 WZTVPCSBTRIJSI-UHFFFAOYSA-N 196.637 2.248 0 50 AEAA in-vitro O=C(c1ccccn1)C1CCCC1 37463974 STBHDACSUPGHPA-UHFFFAOYSA-N 175.231 2.455 0 50 AEAA in-vitro CC(C)(Cc1ccc(F)cc1)C(=O)O 41207265 UOEYQQNZSXPUOA-UHFFFAOYSA-N 196.221 2.479 0 50 AEAA O=C1Nc2ccccc2C=C[C@H]2C[C@H]12 45028014 OUVCMCCEHVYDSF-UWVGGRQHSA-N 185.226 2.288 0 50 AEAA CCC[C@@](O)(CC)C1CC1 71772989 XYIZCSRPSZWQEX-VIFPVBQESA-N 142.242 2.338 0 50 AEAA C[Si](C)(C)c1cnccc1Cl 169894208 PNLLUGWIZZVJBE-UHFFFAOYSA-N 185.730 2.280 0 50 AEAA in-vitro C[C@@]12[C@@H]3[C@@H]4[C@@H]5C[C@H]3[C@H]1[C@@H]5[C@@]42C 253595763 IHAIXKNFOMWFIC-YOUPPHKHSA-N 146.233 2.154 0 50 AEAA CCCCc1cc(C)c(N)cn1 300971724 PSUKTUZRVOOYGO-UHFFFAOYSA-N 164.252 2.315 0 50 AEAA Cc1cc(C(F)(F)F)nc(S)n1 35813 KKAFDOIDJWXCHG-UHFFFAOYSA-N 194.181 2.093 0 50 AEAA in-vitro CCC[C@@H]1CCCCCN1 3734840 JTPMDWPBRFXVQO-SECBINFHSA-N 141.258 2.319 0 50 AEAA in-vitro COC(=O)c1cc2ccc(C)cc2[nH]1 4235014 UYJKPZLQOCBHOS-UHFFFAOYSA-N 189.214 2.263 0 50 AEAA in-vitro CCCCC1=NCCS1 5523741 NTJAWQUVLBPTQF-UHFFFAOYSA-N 143.255 2.322 0 50 AEAA CCc1ccc2[nH]ccc(=O)c2c1 8700778 BXKNYSZMAPLOOY-UHFFFAOYSA-N 173.215 2.091 0 50 AEAA in-vitro O=C(O)c1cnn(C2CCCCC2)c1 11920445 YBPYKQCBFDDVMV-UHFFFAOYSA-N 194.234 2.087 0 50 AEAA in-vitro c1ccc2c(c1)[C@H]1[C@H]3C[C@H]2[C@H]1N=N3 138738898 JKPDPNOIHBPTCM-CHWFTXMASA-N 170.215 2.474 0 50 AEAA C=CC(=O)N1CC[C@H](CC(C)(C)C)C1 146242507 MDSXZDDCLSEQEN-SNVBAGLBSA-N 195.306 2.457 0 50 AEAA COc1ccc2c(c1)C[C@@H](C)C[C@@H]2N 213159493 HZBRKEKYDYMVGS-PELKAZGASA-N 191.274 2.277 0 50 AEAA CC[C@H]1CCC(=O)[C@H](F)C1 536955936 SZLYDMCYHMLJFI-NKWVEPMBSA-N 144.189 2.104 0 50 AEAA Cc1ccccc1NC(=O)N(C)C 395259 HEUDNCPBUYZJDR-UHFFFAOYSA-N 178.235 2.089 0 50 AEAA C[C@@]1(c2ccccc2)CCOCO1 397444 UWMUVCPSXOGVND-NSHDSACASA-N 178.231 2.296 0 50 AEAA in-vitro O=c1[nH]c2ccccc2c2c1CCC2 1422699 ZTENSGGVNTZUPT-UHFFFAOYSA-N 185.226 2.017 0 50 AEAA Oc1nsc2cc(F)ccc12 1430590 WLQRIPHXCTXOQC-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA O=C(O)C[C@@H]1CCc2ccccc21 2036611 RJVZEPWRJJBXLH-VIFPVBQESA-N 176.215 2.191 0 50 AEAA in-vitro Cc1ccc(O)c(-c2ccn[nH]2)c1 4243178 KFOTULBCYDISHU-UHFFFAOYSA-N 174.203 2.091 0 50 AEAA in-vitro COc1ccc2nc(Cl)[nH]c2c1 4807325 FMDGYQOERIOABX-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro Cc1ccc2n1CCN[C@@H]2C(C)C 4992741 SNNKJLGBMUIAOX-LLVKDONJSA-N 178.279 2.097 0 50 AEAA in-vitro CCOC(=O)c1ccccc1S 21303057 CAIKKJIIZHDMSX-UHFFFAOYSA-N 182.244 2.152 0 50 AEAA C[C@@H](c1ccccc1)N1CCC(=O)C1 21985306 BZZUUBALEPRFAN-JTQLQIEISA-N 189.258 2.022 0 50 AEAA in-vitro CCc1cc(C=O)cc(CC)c1O 33605700 MLNOWFFHYALTKS-UHFFFAOYSA-N 178.231 2.330 0 50 AEAA in-vitro COC(=O)Nc1cccc2c1CCC2 45069439 PJTWZHCRIYBHBF-UHFFFAOYSA-N 191.230 2.354 0 50 AEAA CC[C@H](CC(=O)O)C(F)(F)F 82717797 UWBFKJIVHZZGHM-SCSAIBSYSA-N 170.130 2.050 0 50 AEAA C=CC(=O)N[C@H]1CCCC2(CC2)C1 575512881 UTHSVWYETFRDPF-VIFPVBQESA-N 179.263 2.011 0 50 AEAA CCOC(=O)c1cc2sccc2[nH]1 169822 BLUDZFMRKHHPGZ-UHFFFAOYSA-N 195.243 2.406 0 50 AEAA in-vitro CCc1cc(C(=O)O)cs1 2559444 WGPALAIKGVKNGT-UHFFFAOYSA-N 156.206 2.009 0 50 AEAA in-vitro Cc1cc(C)cc(N=S=O)c1 6069918 ONXBUQKKSHZONJ-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA CN[C@H](C)c1nc(C)sc1C 15635696 JXLFGBIQVANZGO-RXMQYKEDSA-N 170.281 2.040 0 50 AEAA in-vitro Cc1cc(=O)[nH]c2c(Cl)cccc12 32500980 RKUQBHSURCBJSX-UHFFFAOYSA-N 193.633 2.490 0 50 AEAA COC(=O)c1ccc2ccoc2c1 85224868 GVDHNZDNWGZFLB-UHFFFAOYSA-N 176.171 2.219 0 50 AEAA in-vitro Cc1ccc(OC(C)C)nc1 138681380 SRSBBFNGBXWXIK-UHFFFAOYSA-N 151.209 2.177 0 50 AEAA in-vitro C1C[C@@H]2[C@@H]3CC[C@@H]4[C@H]1[C@@H]2[C@H]34 253588675 NUFMNRYWZHLLTD-RBJBGQHSSA-N 134.222 2.298 0 50 AEAA C[C@H](N)c1ccccc1Cl 1697891 RJPLGQTZHLRZGX-LURJTMIESA-N 155.628 2.360 0 50 AEAA in-vitro CCCNc1ccc(C(=O)O)cc1 2584892 BFPWLARXKLUGHY-UHFFFAOYSA-N 179.219 2.207 0 50 AEAA in-vitro CC[C@H]1Cc2ccccc2C1=O 4977364 GIUDGQPFOOPWIQ-QMMMGPOBSA-N 160.216 2.452 0 50 AEAA in-vitro Fc1ccc(-c2c[nH]cn2)cc1 5075283 QYDAFWKRBZYBOB-UHFFFAOYSA-N 162.167 2.216 0 50 AEAA in-vitro Cc1ccc(O[C@H]2CCCNC2)cc1 12359850 XLKBIUMAMUGELV-LBPRGKRZSA-N 191.274 2.126 0 50 AEAA Fc1cccc2c(Cl)ncnc12 26894463 PLGWYJGWORFSFY-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA in-vitro CCc1cccc(C)c1C=O 39061748 QUEDYNFRLQIQHB-UHFFFAOYSA-N 148.205 2.370 0 50 AEAA in-vitro CC(=O)[C@H]1C[C@H]2C=C[C@H]1CC2 100043099 QPPGEPODNBLBTG-LPEHRKFASA-N 150.221 2.178 0 50 AEAA in-vitro C[C@@H]1[C@H](O)CC[C@H]1C(C)(C)C 100811612 IFZDUWHLKKRFFZ-DJLDLDEBSA-N 156.269 2.440 0 50 AEAA CC(C)CNC(=O)c1ccccc1 61516 ZABMXPJUCKVZSH-UHFFFAOYSA-N 177.247 2.072 0 50 AEAA CNc1ccc(Cl)cc1 407013 XCEYKKJMLOFDSS-UHFFFAOYSA-N 141.601 2.382 0 50 AEAA in-vitro Cc1cc(C=O)c(C)n1C(C)C 3349683 UNLWGQOETWJJKI-UHFFFAOYSA-N 165.236 2.498 0 50 AEAA in-vitro CC(C)(C)n1ccc(C=O)c1 4520670 GRBRIIBLVDTOMG-UHFFFAOYSA-N 151.209 2.056 0 50 AEAA in-vitro Cc1ccc(-c2cccc[n+]2[O-])cc1 5417008 XMKPROQZQOLXKG-UHFFFAOYSA-N 185.226 2.295 0 50 AEAA Cc1ccccc1CSC(=N)N 7715639 XPXPLKSOBVVRGX-UHFFFAOYSA-N 180.276 2.122 0 50 AEAA in-vitro CC(C)Oc1cccc([C@@H](C)N)c1 19737246 HYWTVQKMPIPXGT-SECBINFHSA-N 179.263 2.494 0 50 AEAA in-vitro CSc1cccc(O)c1 29753674 LCNLSFRRONIQFX-UHFFFAOYSA-N 140.207 2.114 0 50 AEAA in-vitro C=Cc1cccc(O)c1 33505645 YNGIFMKMDRDNBQ-UHFFFAOYSA-N 120.151 2.035 0 50 AEAA in-vitro COc1cccc2[nH]c(C)cc12 34448666 QFWNDWTXECQVOE-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA COC(=O)CCC1CCCC1 35100083 FGPDDJMBTHHHRK-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA C=C=CC(=O)OCc1ccccc1 38885030 CTUHKECYXJFULO-UHFFFAOYSA-N 174.199 2.071 0 50 AEAA O=C1CCc2ccccc2CC1 39188910 MRLBDJHIJZHYMK-UHFFFAOYSA-N 160.216 2.135 0 50 AEAA in-vitro Nc1nc2ccc(F)c(Cl)c2o1 97757436 BTJNLCGTCOUHMT-UHFFFAOYSA-N 186.573 2.203 0 50 AEAA N[C@H]1CC[C@@H](Oc2ccccc2)CC1 145743571 WLFSMHCWFMCPKT-UMSPYCQHSA-N 191.274 2.335 0 50 AEAA COC(=O)c1cc(C2CC2)cs1 259796182 JECZRXGXBTYGEP-UHFFFAOYSA-N 182.244 2.412 0 50 AEAA CCNc1ccc(F)c(C(C)=O)c1 306497462 RUWKSUYYHZSSIG-UHFFFAOYSA-N 181.210 2.460 0 50 AEAA NCC(F)=C1CCCCC1 1857781151 PFFVBPYQXUDCIZ-UHFFFAOYSA-N 143.205 2.133 0 50 AEAA CCC(=O)SCc1ccco1 157016 JNVPDFNCAUOOIT-UHFFFAOYSA-N 170.233 2.449 0 50 AEAA endogenous,in-man Nc1cccc2sccc12 335903 IRMXPESEXLQKHG-UHFFFAOYSA-N 149.218 2.484 0 50 AEAA in-vitro CC(=O)O[C@@H]1CCc2ccccc21 2043978 BZZWYQKRGRYJAX-LLVKDONJSA-N 176.215 2.237 0 50 AEAA in-vitro Oc1c(F)cccc1Br 2510737 DNFDDDWPODPCHU-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro Cn1c2c(c(=O)c3ccccc31)CCC2 3132234 NDVDLOVEJJBODH-UHFFFAOYSA-N 199.253 2.027 0 50 AEAA CCC(=O)c1cc(F)c(O)c(F)c1 4255073 PJIDRPUAOWTRGM-UHFFFAOYSA-N 186.157 2.263 0 50 AEAA in-vitro NCC1(c2ccccc2F)CCC1 11885911 KVTXPSFPFBHYSH-UHFFFAOYSA-N 179.238 2.206 0 50 AEAA in-vitro O=Cc1ccc([C@@H]2CCCCO2)o1 19089934 JNMHKOWKQBQTIA-VIFPVBQESA-N 180.203 2.334 0 50 AEAA in-vitro CSc1nc(Cl)c2cccn2n1 30677662 LLXWRYLNACYLMU-UHFFFAOYSA-N 199.666 2.105 0 50 AEAA in-vitro Cc1ccc(C(=O)[C@H](C)N(C)C)cc1 37333648 FXLSIGLYVVJURY-JTQLQIEISA-N 191.274 2.128 0 50 AEAA in-vitro O[C@@H]1CCc2cc(Cl)ccc21 39947727 WDXUNFVYUDYDQA-SECBINFHSA-N 168.623 2.320 0 50 AEAA in-vitro COc1ccc([C@@H]2CC[C@@H](O)C2)cc1 57488579 BHWAOTXBQXZALS-GHMZBOCLSA-N 192.258 2.324 0 50 AEAA CN(C)[C@H]1CC(=O)CC[C@@H]1C(C)(C)C 725361936 QLZVQWHWGZCANY-QWRGUYRKSA-N 197.322 2.332 0 50 AEAA COc1ccc(NC(=O)C2CC2)cc1 362359 SNPUKRLJGLDWRT-UHFFFAOYSA-N 191.230 2.044 0 50 AEAA [O-][n+]1ccc(Cl)c2ccccc21 1690102 LRMGFEQLZDIREV-UHFFFAOYSA-N 179.606 2.127 0 50 AEAA COc1ccc(C(C)=O)c(F)c1 2584301 PIRRWUMTIBFCCW-UHFFFAOYSA-N 168.167 2.037 0 50 AEAA in-vitro OC1(Cc2ccccc2Cl)CC1 54346265 JOMBPAPLJYFZQS-UHFFFAOYSA-N 182.650 2.407 0 50 AEAA in-vitro CCc1ccc([C@H](OC)C(=O)O)cc1 147849526 URDSCAFPMJBAAY-JTQLQIEISA-N 194.230 2.021 0 50 AEAA O=C(O)c1sc(F)cc1Cl 1857783555 XYKJEJCKAZRZCT-UHFFFAOYSA-N 180.587 2.239 0 50 AEAA Cc1ccn(-c2ccccc2)n1 251887 RJXLUGSJEMSDPK-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA C/C=C/C(=O)N[C@@H](C)c1ccccc1 270402 DAUQSSMGAMQHGD-HTZNOQTFSA-N 189.258 2.440 0 50 AEAA CC(=O)SC1CCCC1 404069 LSEYTICQPCCBPJ-UHFFFAOYSA-N 144.239 2.209 0 50 AEAA c1ccc(C[n+]2ccsc2)cc1 2381652 VRBQHWBVNLNLOZ-UHFFFAOYSA-N 176.264 2.084 0 50 AEAA CC(=O)c1cc2cccc(O)c2o1 2556794 HRIVIHCUSKDPNK-UHFFFAOYSA-N 176.171 2.341 0 50 AEAA Cc1ccc([C@H]2CCCCN2)o1 4234861 PAHYJZIMPANAIV-SECBINFHSA-N 165.236 2.403 0 50 AEAA endogenous,in-man Cc1cccc(OC2CCNCC2)c1 12138091 RTSXWJCYCFVWBU-UHFFFAOYSA-N 191.274 2.126 0 50 AEAA in-vitro CC(C)C(=O)c1ccc(O)cc1F 44830811 OXTNGONZGVZSEC-UHFFFAOYSA-N 182.194 2.370 0 50 AEAA CC(C)(N)C(=O)c1ccccc1Cl 71507607 OHDUCFDDNJNTKB-UHFFFAOYSA-N 197.665 2.260 0 50 AEAA Cc1cc(Br)c(C)cn1 85221879 CGPIONYVXKQZPW-UHFFFAOYSA-N 186.052 2.461 0 50 AEAA Cc1nccc(Cl)c1F 85224599 QKONHJYDMVSGAL-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA O[C@H]1CC2(CCC2)Oc2ccccc21 160734030 CDYBBWZDEILKRO-JTQLQIEISA-N 190.242 2.425 0 50 AEAA CNCC1=CSCc2ccccc21 238324886 RUKSFMRNRSICBG-UHFFFAOYSA-N 191.299 2.494 0 50 AEAA C[C@@H]1Oc2ccc(CN)cc2[C@H]1C 958718624 TXDPAAPKPRWHAR-YUMQZZPRSA-N 177.247 2.030 0 50 AEAA COC(=O)c1ccc2ncccc2c1 161652 XSRWQTDEIOHXSL-UHFFFAOYSA-N 187.198 2.021 0 50 AEAA in-vitro C1CSCCSCCS1 392001 PQNPKQVPJAHPSB-UHFFFAOYSA-N 180.363 2.200 0 50 AEAA in-vitro C[n+]1ccc2c(c1)[nH]c1ccccc12 394500 UDHBHTHWWOQPBW-UHFFFAOYSA-O 183.234 2.146 0 50 AEAA in-vivo CC(C)(C)C(=O)Nc1ccccn1 730566 CGSPVYCZBDFPHJ-UHFFFAOYSA-N 178.235 2.066 0 50 AEAA in-vitro CC(C)=C[C@@H]1[C@H](CN)C1(C)C 1513404 OTWNOSIGSIPAHN-BDAKNGLRSA-N 153.269 2.184 0 50 AEAA Cc1ccccc1[C@H](N)c1ccncc1 4536700 ODUGKKIZGXGYDM-CYBMUJFWSA-N 198.269 2.438 0 50 AEAA in-vitro Cc1ccc(NC(=O)C(C)(C)C)nc1 5935846 XUCQZJBNEVIURX-UHFFFAOYSA-N 192.262 2.375 0 50 AEAA OCCc1ccc(F)c(Cl)c1 15441045 ZLWGTYVDMGWYEM-UHFFFAOYSA-N 174.602 2.014 0 50 AEAA in-vitro CCOCc1cnc(OCC)s1 215770450 PQXUUVURYZKINU-UHFFFAOYSA-N 187.264 2.078 0 50 AEAA Cc1nccc(Br)c1F 218900522 MOCRCEBISJMOGG-UHFFFAOYSA-N 190.015 2.292 0 50 AEAA in-vitro CC(=O)c1cccc(P(C)(C)=O)c1 1857786636 VFECHFFROVNFMA-UHFFFAOYSA-N 196.186 2.137 0 50 AEAA Cc1cc(C(=O)O)c(C(F)(F)F)o1 158508 NURNFMNHTHXTDS-UHFFFAOYSA-N 194.108 2.305 0 50 AEAA in-vitro CCOC(=O)c1ccc(F)cc1 388045 UMPRJGKLMUDRHL-UHFFFAOYSA-N 168.167 2.002 0 50 AEAA in-vitro Cc1cc2ccccc2[nH]1 1088076 BHNHHSOHWZKFOX-UHFFFAOYSA-N 131.178 2.476 0 50 AEAA biogenic,in-vitro CCN(C)c1ccccc1 1672875 PPHQUIPUBYPZLD-UHFFFAOYSA-N 135.210 2.143 0 50 AEAA CC[C@H](C)CCCCO 2504807 KFARNLMRENFOHE-QMMMGPOBSA-N 130.231 2.195 0 50 AEAA C[C@@H]1CCC[C@H](N2CCC[C@H](O)C2)C1 4022957 WFKFPZONMAFEJT-WOPDTQHZSA-N 197.322 2.022 0 50 AEAA CC(C)(C)OC(=O)c1ccc(O)cc1 5353709 WHWMOMRHHQLBQQ-UHFFFAOYSA-N 194.230 2.348 0 50 AEAA in-vitro Cc1cc(F)c(C(=O)O)cc1Cl 75629665 YNXLNFQOANWRQC-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA in-vitro CC1(C)CCC2[C@H]3C1[C@H]23 101047506 VJYHYFYEGVQSQY-MIDKJMSJSA-N 122.211 2.298 0 50 AEAA Nc1ccc2c(c1)[C@H](O)CCCC2 203359688 XWGAFZBOKDWNEG-LLVKDONJSA-N 177.247 2.029 0 50 AEAA O=[S@@](O)c1ccc(Cl)c(F)c1 203607008 DAIPLRUEKICPOC-UHFFFAOYSA-N 194.614 2.060 0 50 AEAA Nc1c(Cl)cccc1-c1cn[nH]c1 228984522 DKXUIYDEKSOUDC-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA C[C@@]12CCN[C@]1(C)Nc1ccccc12 270803 YRGOWDBYXNBWFD-NWDGAFQWSA-N 188.274 2.079 0 50 AEAA biogenic CC(C)Nc1ccc(C(=O)O)cc1 1723928 WGURDCUILNHQJP-UHFFFAOYSA-N 179.219 2.205 0 50 AEAA in-vitro CC[C@@H](C(C)=O)C(C)C 2044003 KNCSWJHMGRXEDN-MRVPVSSYSA-N 128.215 2.258 0 50 AEAA in-vitro CCC[C@H](O)[C@H](C)CC 2164149 JMRDKKYZLXDPLN-SFYZADRCSA-N 130.231 2.194 0 50 AEAA in-vitro CC(=O)c1cc(C)ccc1F 2560324 DNDPUIGGUBKRQB-UHFFFAOYSA-N 152.168 2.337 0 50 AEAA in-vitro CC(=O)c1ccnc2ccccc12 19735930 ZHNCGFVDSCRVDH-UHFFFAOYSA-N 171.199 2.437 0 50 AEAA Cc1cccc(C(F)(F)F)n1 21985791 UTGYDHHZGXOFMZ-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro CC(=O)c1cc(F)cnc1Cl 39961310 AQQNBZAKKNJYLI-UHFFFAOYSA-N 173.574 2.077 0 50 AEAA in-vitro Cc1ccc(CN)c(OC(C)C)c1 51580717 LBVSUNJCJKFUTL-UHFFFAOYSA-N 179.263 2.241 0 50 AEAA in-vitro Cc1cccc(CF)c1 91251913 IEUKXZBLTHAADI-UHFFFAOYSA-N 124.158 2.465 0 50 AEAA CCc1cc(O)nc([C@@H](C)C2CC2)n1 1776007050 SGUPOMDIBNQKIP-ZETCQYMHSA-N 192.262 2.258 0 50 AEAA Cc1ccc(-c2nnco2)cc1 107361 ZSAGZTDFXXUAOE-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA COC(=O)c1ccc(C)c(C)c1C 391267 MCIPWAFOLJGLEM-UHFFFAOYSA-N 178.231 2.398 0 50 AEAA c1ccc(C[C@@H]2CCCCCN2)nc1 3735158 MMACVRBAKZRSSC-NSHDSACASA-N 190.290 2.156 0 50 AEAA in-vitro O=Cc1c[nH]c2cc(Cl)ncc12 14986198 MMBBXYKIDWFQOP-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro CCOC(=O)c1[nH]cc2c1CCCC2 32501007 NIMDFIORBNYIGB-UHFFFAOYSA-N 193.246 2.070 0 50 AEAA in-vitro Cc1ccc(Cl)c(C=O)c1 34616799 IMJCLRALWLMDCZ-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro Cc1cccc([C@H](C)N)c1C 39952070 BCMVLFXVTXOVBQ-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro O=Cc1ccnc(C(F)(F)F)c1F 148128213 YIOSRLGFPJAKKJ-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA CCC[C@H]1CCC(=O)C[C@H]1OC 725362849 VOAHJSQAIBLKER-WCBMZHEXSA-N 170.252 2.171 0 50 AEAA N=C1CSc2ccccc2N1 336180 SBZQHWWTOVFQFD-UHFFFAOYSA-N 164.233 2.181 0 50 AEAA in-vitro Cc1cccc(Cl)c1N 404327 WFNLHDJJZSJARK-UHFFFAOYSA-N 141.601 2.231 0 50 AEAA in-vitro C[C@H](CCc1ccccc1)C(=O)O 404934 OCKZHEXBLOOGOC-SECBINFHSA-N 178.231 2.340 0 50 AEAA in-vitro OCCCCCc1ccccc1 1693667 DPZMVZIQRMVBBW-UHFFFAOYSA-N 164.248 2.392 0 50 AEAA endogenous,in-man CCOC(=O)c1ccccc1F 1694399 RUWPGPOBTHOLHF-UHFFFAOYSA-N 168.167 2.002 0 50 AEAA in-vitro CC[C@H](O)Cc1ccccc1 1712642 LYUPJHVGLFETDG-JTQLQIEISA-N 150.221 2.000 0 50 AEAA in-vitro C[C@@H]1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C 4528684 REPVLJRCJUVQFA-KZVJFYERSA-N 154.253 2.049 0 50 AEAA Cc1ccc(N)cc1NC(=O)C(C)C 8703449 JMLBCIAIEZFZCF-UHFFFAOYSA-N 192.262 2.172 0 50 AEAA in-vitro Clc1ccccc1[C@H]1CNCCO1 11803028 GZOCSISIGGFMGP-SNVBAGLBSA-N 197.665 2.001 0 50 AEAA in-vitro Nc1nn(CC2CC2)c2ccccc12 19092063 MZLQXIRNYBXNAM-UHFFFAOYSA-N 187.246 2.029 0 50 AEAA in-vitro c1ccc2c(c1)NCC21CC1 34370325 HVUXNJRKIXTEJG-UHFFFAOYSA-N 145.205 2.144 0 50 AEAA in-vitro c1ccc(-c2cnc3cnccn23)cc1 38540396 QMSCCBWPBGOOGZ-UHFFFAOYSA-N 195.225 2.396 0 50 AEAA in-vitro O[C@@H]1CC[C@@H](OCc2ccccc2)C1 86621324 SFIICXXRMNDRQC-VXGBXAGGSA-N 192.258 2.117 0 50 AEAA in-vitro COC(=O)c1c[nH]c2c(F)cccc12 89203498 CQNZFBRVWUXGST-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA COC1=NC(C)=CC=CCC1 95892793 QIOFFSPNKKRTBT-UHFFFAOYSA-N 151.209 2.285 0 50 AEAA NCC(F)(F)c1cc(F)cc(F)c1 116324788 CXSJJIKUSNGFHL-UHFFFAOYSA-N 193.143 2.015 0 50 AEAA CC(C)Sc1ncccc1CO 116591828 FZZSZGFANCQTOO-UHFFFAOYSA-N 183.276 2.074 0 50 AEAA OC1(C[C@@H]2CCCCN2)CCCCC1 143948814 QSFIQNPIALHAAI-NSHDSACASA-N 197.322 2.214 0 50 AEAA CCNC(=O)Nc1ccc(Cl)cc1 392865 BUQNPNBBHVNTJO-UHFFFAOYSA-N 198.653 2.481 0 50 AEAA CC(C)C(=O)N(C)Cc1ccccc1 400555 JQIZZLMVZXJJJC-UHFFFAOYSA-N 191.274 2.301 0 50 AEAA CCCCCC(C)(C)O 1587683 ACBMYYVZWKYLIP-UHFFFAOYSA-N 130.231 2.338 0 50 AEAA Nc1ccccc1[C@@H](O)c1ccccc1 1704295 NAWYZLGDGZTAPN-ZDUSSCGKSA-N 199.253 2.351 0 50 AEAA in-vitro CC[C@@H](N)c1cccs1 2046352 MKSQLXYFWYXTSM-ZCFIWIBFSA-N 141.239 2.158 0 50 AEAA in-vitro Clc1cccc([C@@H]2CCNC2)c1 2243531 FQSUFJMIMCTWRI-SECBINFHSA-N 181.666 2.417 0 50 AEAA in-vitro COc1c(F)cccc1Cl 2382266 QASFEHCRPLPGES-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA N[C@H]1CCc2ccc(Cl)cc2C1 8699654 YGTHAPVEIKCPDM-JTQLQIEISA-N 181.666 2.156 0 50 AEAA in-vitro C=Cc1nc2ccccc2[nH]1 13284959 YRPYTFXEHXXYQW-UHFFFAOYSA-N 144.177 2.206 0 50 AEAA in-vitro COc1ccc2nccc(Cl)c2n1 71611163 OPAVZRJSEDSFMQ-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro Cc1cnc(OC2CCCC2)c(O)c1 261493861 KWUMLUCUKZDYGE-UHFFFAOYSA-N 193.246 2.417 0 50 AEAA C[C@H](N)c1ccc(-c2cc[nH]n2)cc1 404828880 SQWGGMHNWXVCRH-QMMMGPOBSA-N 187.246 2.096 0 50 AEAA Cc1cccc(C)c1O 1577167 NXXYKOUNUYWIHA-UHFFFAOYSA-N 122.167 2.009 0 50 AEAA endogenous,in-man C[C@@H](C(=O)O)c1ccc(F)cc1 2169391 IXSCGBODJGIJNN-ZCFIWIBFSA-N 168.167 2.014 0 50 AEAA in-vitro CO[C@@H]1CCCC[C@@H]1NC1CCCC1 4891707 IVKJTDJLKSPBMQ-NWDGAFQWSA-N 197.322 2.476 0 50 AEAA C[C@H](O)COc1ccccc1Cl 5763018 JEESPINTVCBSTA-ZETCQYMHSA-N 186.638 2.100 0 50 AEAA CCC[C@@H](O)c1nc2ccccc2[nH]1 11692500 MDLCZTFTMXFHOX-SNVBAGLBSA-N 190.246 2.396 0 50 AEAA C[C@H]1CC(=O)[C@H](C)CN1C(C)(C)C 22205477 XUNSWMLOUXQOJP-BDAKNGLRSA-N 183.295 2.084 0 50 AEAA CCc1ccccc1C(=O)OC 32168806 KQQKFHNRMJHXLR-UHFFFAOYSA-N 164.204 2.036 0 50 AEAA COC(=O)c1cc2cccnc2s1 32911395 SUHXBEISAFXKIN-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA Fc1ccc2cnccc2c1 66055165 ALLJCJZVQMDEHE-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro Cc1ccc2c(c1)[C@H](N)CCCN2 82049886 WNNHJSGKIIPCBS-SNVBAGLBSA-N 176.263 2.201 0 50 AEAA CCOC(=O)c1c(C)noc1C(C)C 82699469 HCMXBBKJIGTWOF-UHFFFAOYSA-N 197.234 2.283 0 50 AEAA C=Cc1ccnc2ccc(OC)nc12 90548547 DACDXLNXHJKSJG-UHFFFAOYSA-N 186.214 2.281 0 50 AEAA COC(=O)/C=C/c1cc(F)cc(F)c1 97756724 TUXPCMOFNRGWEC-NSCUHMNNSA-N 198.168 2.151 0 50 AEAA in-vitro Oc1ccccc1-c1ccno1 100011276 DBDXTIAEVFSDNN-UHFFFAOYSA-N 161.160 2.047 0 50 AEAA in-vitro C=CC(=O)N[C@@H]1CC[C@H](C)C[C@@H]1C 226182081 VYNBJLHRPUBNPL-LPEHRKFASA-N 181.279 2.113 0 50 AEAA C[C@]12[C@H]3C4CC([C@H]31)[C@@H]1[C@H]4[C@]12C 253595364 CLCGEAPRYLDBFV-GFDYUJEGSA-N 146.233 2.154 0 50 AEAA CC[C@@H](N)[C@@]1(O)CCCC(C)(C)C1 958527605 BBFRZBFMAXPMRD-MWLCHTKSSA-N 185.311 2.055 0 50 AEAA CC(C)C1=C2CCCC[C@@H]2NC(=O)N1 121082 KOLDAQYFFQGZJS-VIFPVBQESA-N 194.278 2.152 0 50 AEAA CP1(=O)COc2ccccc2OC1 301448 PUTSYIYZYISVOX-UHFFFAOYSA-N 198.158 2.366 0 50 AEAA Clc1ccccc1 896527 MVPPADPHJFYWMZ-UHFFFAOYSA-N 112.559 2.340 0 50 AEAA biogenic,in-man COC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 1602882 ITNHSNMLIFFVQC-RKDXNWHRSA-N 182.263 2.398 0 50 AEAA Cc1nc2ccc(C)c(C)c2[nH]1 27993615 MQOSRBNWLNRDOU-UHFFFAOYSA-N 160.220 2.488 0 50 AEAA CC(C)c1cnc(Cl)nc1 39121244 QFLAUXDLHKYUIA-UHFFFAOYSA-N 156.616 2.253 0 50 AEAA in-vitro Cc1ccc([S@](C)=O)cc1C 67801370 ICPICMYTXUBOQA-LLVKDONJSA-N 168.261 2.041 0 50 AEAA CC[C@@H]1CCC[C@@H](CC)N1 96027408 PPRWPCMILDCTGF-RKDXNWHRSA-N 141.258 2.317 0 50 AEAA CC1[C@@H]2CC=CC[C@@H]12 101046399 YMFIIDZVPVKQEH-YUMQZZPRSA-N 108.184 2.219 0 50 AEAA C[C@H]1[C@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C 138098531 YCJJWXPLEWSYFQ-RBXMUDONSA-N 182.263 2.389 0 50 AEAA CN(C)c1cccc(N=O)c1 138320501 YJUIXDDWSVPJNN-UHFFFAOYSA-N 150.181 2.151 0 50 AEAA CC(C)CCO[C@H]1CC[C@H](N)CC1 251273719 YDPVIGMFPBXQFH-XYPYZODXSA-N 185.311 2.319 0 50 AEAA Cc1cc(-c2cc[nH]n2)cnc1Cl 307086939 ZHPVRZCKLHRBLJ-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA CCN(C(C)C)[C@H]1CC(=O)CC[C@@H]1C 725363128 YDTCTYYEUPQJMO-JQWIXIFHSA-N 197.322 2.474 0 50 AEAA O=C(O)C/C=C/c1ccccc1 388348 PSCXFXNEYIHJST-QPJJXVBHSA-N 162.188 2.175 0 50 AEAA in-vitro Oc1ccc2c3c1CCCN3CCC2 3897165 FOFUWJNBAQJABO-UHFFFAOYSA-N 189.258 2.091 0 50 AEAA COc1cccc([C@@H]2CCCNC2)c1 12647799 LXCUAFVVTHZALS-LLVKDONJSA-N 191.274 2.162 0 50 AEAA in-vitro S=C1N[C@@H](c2ccccc2)CS1 15021158 IEXSISKCCADMLK-MRVPVSSYSA-N 195.312 2.349 0 50 AEAA in-vitro O=Cc1cc(Cl)cs1 34596305 YYEIZVYJDLYMIH-UHFFFAOYSA-N 146.598 2.214 0 50 AEAA in-vitro CCNCc1cccc(F)c1F 35054675 NGXWXGQLUPFRHH-UHFFFAOYSA-N 171.190 2.074 0 50 AEAA in-vitro Nc1ccc(-c2ccc(O)cc2)cn1 44121202 MSOVIOVREUSBPC-UHFFFAOYSA-N 186.214 2.036 0 50 AEAA Brc1ccnc2cc[nH]c12 44712995 GMAJQSFTXCWJHA-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Cc1ccc(C)c([S@](C)=O)c1 67801366 JINAZKQHPPHCKF-LLVKDONJSA-N 168.261 2.041 0 50 AEAA Cc1ccc(OC[C@@H](N)C2CC2)cc1 68902454 VBBNETIHJBVJRF-GFCCVEGCSA-N 191.274 2.111 0 50 AEAA COc1cccc(NC(C)=S)c1 71773941 UMROHKYQRNMQOP-UHFFFAOYSA-N 181.260 2.454 0 50 AEAA O=Cc1c[nH]c(-c2cccnc2F)c1 115729435 NSWULGUFWNCOHU-UHFFFAOYSA-N 190.177 2.028 0 50 AEAA C[C@@H]1CCC[C@H](C2CNC2)C1 306255930 WMPJJNHUFYBTHX-BDAKNGLRSA-N 153.269 2.032 0 50 AEAA in-vitro CC1CCC2(CC1)CC[C@@H](CN)O2 307419396 HTTUXSBCBZUHGG-YVNMAJEFSA-N 183.295 2.073 0 50 AEAA Nc1cc2ccccc2cc1O 154764 ZHVPTERSBUMMHK-UHFFFAOYSA-N 159.188 2.128 0 50 AEAA in-vitro C[C@@H](O)c1nc2ccccc2s1 284230 AVXZTUFERFFNCR-ZCFIWIBFSA-N 179.244 2.350 0 50 AEAA in-vitro C/C(Cl)=C/CN1CCCC1 2864806 RLERGDRCKGZICS-YWEYNIOJSA-N 159.660 2.225 0 50 AEAA Nc1cccc(OCC(F)(F)F)c1 8418399 IJIAMVTVXHRYIT-UHFFFAOYSA-N 191.152 2.210 0 50 AEAA in-vitro Cc1ccc(C[C@H]2CCNC2)cc1 15020823 PLXKQUZKRRYQGR-GFCCVEGCSA-N 175.275 2.147 0 50 AEAA in-vitro O=C(O)c1cc(F)cc2cccnc12 68590199 CXRXPNAPTFDRBN-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro C/C=C(/C)Cl 72099231 DSDHFHLZEFQSFM-ARJAWSKDSA-N 90.553 2.149 0 50 AEAA in-vitro CC(=O)O[C@]1(C)C[C@H]2CC[C@H]1C2 100811839 LTQWCELNWWDLOF-LPEHRKFASA-N 168.236 2.128 0 50 AEAA CCC(=O)N(C)[C@@H](C)c1cccnc1 231378658 AMGJVVPQEJLGFD-VIFPVBQESA-N 192.262 2.011 0 50 AEAA Cc1cc2c(nc1C)NCCC2 238542954 JSOQMKWXHKLASR-UHFFFAOYSA-N 162.236 2.057 0 50 AEAA C=C(OCC)c1cncc(Cl)n1 685945523 CCFFEXRTACZLFI-UHFFFAOYSA-N 184.626 2.137 0 50 AEAA c1ccc(-c2cnco2)cc1 165523 YPYPBEGIASEWKA-UHFFFAOYSA-N 145.161 2.342 0 50 AEAA in-vitro CCCOc1ccc(C=O)cc1OC 1793726 YUWQIFGCZPFOAL-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA biogenic,in-vitro NCc1c(Cl)cccc1Cl 2563299 VLVLNNQMURDGPM-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA in-vitro CCc1ccccc1OC(C)=O 2576948 VERVERDPMMBDSS-UHFFFAOYSA-N 164.204 2.174 0 50 AEAA in-vitro NCC1(c2cccc(Cl)c2)CC1 9280435 PCAQCRJAVGXMQF-UHFFFAOYSA-N 181.666 2.330 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1N 12953759 CBYXIIFIKSBHEY-WEDXCCLWSA-N 153.269 2.160 0 50 AEAA CC(=O)c1nc2ccccc2nc1C 16265089 XXKIXPWTFVBBJF-UHFFFAOYSA-N 186.214 2.141 0 50 AEAA Fc1ccc2c(Cl)n[nH]c2c1 89195994 BOLDMYADJTXRLR-UHFFFAOYSA-N 170.574 2.355 0 50 AEAA in-vitro CC(=O)[C@@H]1C[C@H]2C=C[C@H]1CC2 100219879 QPPGEPODNBLBTG-GUBZILKMSA-N 150.221 2.178 0 50 AEAA in-vitro CCc1c(C(=O)O)ccc(OC)c1C 114708201 OLTLAARDTZTCBG-UHFFFAOYSA-N 194.230 2.264 0 50 AEAA in-vitro CC(C)Oc1c(F)cc(O)cc1F 261494235 SJFKXPQZEZMCIU-UHFFFAOYSA-N 188.173 2.458 0 50 AEAA CC(C)(N)CCC(F)(F)F 306942262 SGBXFPDLALERHX-UHFFFAOYSA-N 155.163 2.066 0 50 AEAA Cc1nc2ccccc2c(C)c1N 2325874373 KIRHHENWKLARIL-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA Oc1cc(O)c2ccccc2c1 155677 XOOMNEFVDUTJPP-UHFFFAOYSA-N 160.172 2.251 0 50 AEAA biogenic,in-vivo O=CC(=O)c1ccc2ccccc2c1 1667254 FDZMEYJSJZWIEJ-UHFFFAOYSA-N 184.194 2.221 0 50 AEAA in-vitro CCCNC(=O)/C=C/c1ccccc1 1676505 BHKSMXCCTNJRDN-CMDGGOBGSA-N 189.258 2.226 0 50 AEAA CCN(C)Cc1ccccc1 1693775 ABRGFZIXRKAUJS-UHFFFAOYSA-N 149.237 2.138 0 50 AEAA in-vitro Cc1nc(Cl)cc(C(F)(F)F)n1 2507119 JYLBKMNTQSEPJM-UHFFFAOYSA-N 196.559 2.457 0 50 AEAA in-vitro c1ccc(C[C@H]2CCCNC2)cc1 4202605 BKDMXVREWXKZLB-GFCCVEGCSA-N 175.275 2.229 0 50 AEAA in-vitro O=C(Nc1ccon1)C1CCCCC1 13746919 PYKKTRXLQBLFJW-UHFFFAOYSA-N 194.234 2.193 0 50 AEAA Cc1ccc2c(C)cc(=O)[nH]c2c1 16998568 WFVZLFFKZBDDCM-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA C1=C[C@@H]2CC=C[C@@H]2C1 71785572 VRHOGTVMWMQIIC-SFYZADRCSA-N 106.168 2.139 0 50 AEAA C=CN1CCC(CC)(CC)C1=O 145790874 YVXKHPHLMBCHCV-UHFFFAOYSA-N 167.252 2.169 0 50 AEAA NOCc1ccc(C(F)(F)F)cc1 170205 OSGYPUBYTWDYMZ-UHFFFAOYSA-N 191.152 2.096 0 50 AEAA in-vitro COc1ccc2c(ccn2C)c1 335853 HQNPKVBTBJUMTR-UHFFFAOYSA-N 161.204 2.187 0 50 AEAA in-vitro Cc1ccc(C(C)C)c(OCCN)c1 1688468 VUXYWKZEEIITOF-UHFFFAOYSA-N 193.290 2.456 0 50 AEAA in-vitro C[C@H]1Cc2ccccc2N1 1692472 QRWRJDVVXAXGBT-ZETCQYMHSA-N 133.194 2.043 0 50 AEAA in-vitro Nc1ccc(F)c(Cl)c1F 1706154 BNTNWQPIBPBJOO-UHFFFAOYSA-N 163.554 2.200 0 50 AEAA in-vitro Fc1ccc(-c2ccno2)cc1 2578086 JZCBQTRPILCIBC-UHFFFAOYSA-N 163.151 2.481 0 50 AEAA in-vitro CN1CCO[C@H]1c1ccccc1Cl 33856837 ABRMAEAKHOEJIN-JTQLQIEISA-N 197.665 2.301 0 50 AEAA Cc1nc(Cl)nc(Cl)c1F 39957224 IYGLMCCNOPCDCR-UHFFFAOYSA-N 180.997 2.231 0 50 AEAA in-vitro CC(C)Oc1ccnc2[nH]ccc12 82046708 IVZVJMGDWGICPC-UHFFFAOYSA-N 176.219 2.350 0 50 AEAA Cc1ccc(C)c(N=S=O)c1 96032113 VUSNMCDCGRTSEL-UHFFFAOYSA-N 167.233 2.332 0 50 AEAA O=C(O)[C@@H]1CCCC[C@@H]1[C@H]1CCCO1 238855230 QVNRMKWKXMLDGZ-IVZWLZJFSA-N 198.262 2.056 0 50 AEAA CCC(=O)OCc1ccccc1 394884 VHOMAPWVLKRQAZ-UHFFFAOYSA-N 164.204 2.140 0 50 AEAA endogenous,in-man Cc1cccc(S)c1 1574314 WRXOZRLZDJAYDR-UHFFFAOYSA-N 124.208 2.284 0 50 AEAA in-vitro CCCNC(=O)c1ccc(Cl)cc1 1597707 AZCPRUGQAUVUGG-UHFFFAOYSA-N 197.665 2.480 0 50 AEAA CCCOc1c(C=O)cccc1OC 2558316 FULGZQOQNLDCDB-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA in-vitro COC(C)(C)CCC[C@@H](C)C(=O)O 2566589 DGMCFAZBBFTYKK-MRVPVSSYSA-N 188.267 2.302 0 50 AEAA COc1ccc(F)c(F)c1C 40571988 OUDKTHHIIZJNMU-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA CC[C@@]1(C)CNc2ccccc2CN1 86918848 KUQHUOLKMIPODJ-LBPRGKRZSA-N 190.290 2.370 0 50 AEAA CC1(C)CCC(Cn2cncn2)CC1 306966536 OLJHPDIQFVMQTC-UHFFFAOYSA-N 193.294 2.495 0 50 AEAA COc1cccc2c1[C@H](N)C[C@H](C)C2 725343424 HKBXAVQHSBZACE-PSASIEDQSA-N 191.274 2.277 0 50 AEAA C[C@H]1Oc2ccc(C(=O)O)cc2[C@H]1C 950756027 BXPPKRXIAURYRK-NKWVEPMBSA-N 192.214 2.269 0 50 AEAA FC(F)(F)[C@@H]1CC2(CCC2)CN1 1536221945 PCMODEZHVIUDLX-LURJTMIESA-N 179.185 2.081 0 50 AEAA CC/C=C/Cn1oc(C)c(CC)c1=O 1875272455 VLLCDQFFNLWJAI-VOTSOKGWSA-N 195.262 2.278 0 50 AEAA CCC[C@H](C)NC(=O)c1ccncc1 4666439 SUUKYZQHBJZOTO-VIFPVBQESA-N 192.262 2.000 0 50 AEAA CN[C@@H](C)c1ccccc1F 8698423 QEHQNPXQYYTODW-ZETCQYMHSA-N 153.200 2.106 0 50 AEAA in-vitro Clc1nccc2[nH]ccc12 14401186 NGRAFQOJLPCUNE-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vitro c1cnn(OCC2CCCCCC2)c1 241965617 UUKAFDFVGLFILT-UHFFFAOYSA-N 194.278 2.282 0 50 AEAA CC(C)C(=O)Nc1ccccc1 399788 WDRCPKDLZOQCFU-UHFFFAOYSA-N 163.220 2.281 0 50 AEAA CC(C)(O)[P@@](C)(=O)c1ccccc1 446665 XGTRANNSDNGFRJ-ZDUSSCGKSA-N 198.202 2.033 0 50 AEAA CCCC(=O)Nc1ccc(N)cc1C 569984 NIJBYCUGXOSOOM-UHFFFAOYSA-N 192.262 2.316 0 50 AEAA CC[C@@H](C)[C@](C)(O)CC 1632723 FJXOYCIYKQJAAF-HTQZYQBOSA-N 130.231 2.194 0 50 AEAA in-vitro CC[C@@H](N)c1ccccc1 2014818 AQFLVLHRZFLDDV-SECBINFHSA-N 135.210 2.096 0 50 AEAA in-vitro OCc1ccc(C(F)(F)F)c(F)c1 2560179 MTBRNORZNYPTIU-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro C/C=C(\C)C(=O)OCC(C)C 2566028 XDEGQMQKHFPBEW-VMPITWQZSA-N 156.225 2.152 0 50 AEAA CC[C@H](N)c1ccc(OC)cc1 3378495 WOEIOKRLEJXFEF-JTQLQIEISA-N 165.236 2.105 0 50 AEAA in-vitro CC1(C)CNCc2ccccc21 19789204 QOWZBQAJZICMKD-UHFFFAOYSA-N 161.248 2.067 0 50 AEAA in-vitro CC(C)C(=O)NC(C(C)C)C(C)C 71385166 BQTWORMKLQVDGL-UHFFFAOYSA-N 185.311 2.439 0 50 AEAA O=C(O)c1cc(F)cc(F)c1Cl 83351217 MDKCKPVYRHHFAL-UHFFFAOYSA-N 192.548 2.316 0 50 AEAA in-vitro CC(=O)N[C@@H]1CCc2ccc(C)cc21 149706973 LZWLSACXMZWJSH-GFCCVEGCSA-N 189.258 2.118 0 50 AEAA C[C@H](N)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31 245309409 CRBXGHPKJQFTOK-NEJQNHLGSA-N 179.307 2.406 0 50 AEAA FCc1ncccc1Br 299804071 WRRVXQGAHGOJTE-UHFFFAOYSA-N 190.015 2.314 0 50 AEAA c1nn[nH]c1SC1CC2(CCC2)C1 917174292 VPRVAGHWTBJBID-UHFFFAOYSA-N 195.291 2.230 0 50 AEAA COc1ccc(-n2cccc2)cc1 177193 WYFMHHMFUMBCGI-UHFFFAOYSA-N 173.215 2.486 0 50 AEAA in-vitro OC[C@H]1CCCN1C1CCCCCC1 217715 XORALHSMSCFBTA-GFCCVEGCSA-N 197.322 2.166 0 50 AEAA Cc1ccc(F)c(F)c1 389591 FZMPLKVGINKUJZ-UHFFFAOYSA-N 128.121 2.273 0 50 AEAA in-vitro Nc1c(C(=O)O)sc2ccccc12 2523132 AWUMBCKNGJAKOM-UHFFFAOYSA-N 193.227 2.182 0 50 AEAA FC1(F)CC[C@@]1(F)Cl 2584265 ZZQYDYODFHABLC-VKHMYHEASA-N 144.523 2.320 0 50 AEAA in-vitro Cc1ccc([C@@H](O)CNC(C)C)cc1 3650738 PFKFCGHAGOLFNW-LBPRGKRZSA-N 193.290 2.026 0 50 AEAA in-vitro CC(C)NC(C)(C)C(C)C 3963009 RGWFHCMKBAMWDX-UHFFFAOYSA-N 143.274 2.419 0 50 AEAA CCCNC(=O)c1cccc(Cl)c1 5430964 AJMSRHNEAANECG-UHFFFAOYSA-N 197.665 2.480 0 50 AEAA Cc1cc2nc3n(c2cc1C)CCN3 6793978 UXZUSVSBPUJMKQ-UHFFFAOYSA-N 187.246 2.079 0 50 AEAA COc1ccc2c(Cl)ncnc2c1 11757222 GUQZHZBMDPEBQG-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA CCC(C)(C)NCc1cccnc1 13717856 YZNWAGZPCSNRHJ-UHFFFAOYSA-N 178.279 2.360 0 50 AEAA c1ccc(OC[C@@H]2CCCNC2)cc1 14631151 VLXUUHNIFYPKBG-LLVKDONJSA-N 191.274 2.065 0 50 AEAA in-vitro Cc1nnc(Cl)cc1Cl 91301676 SWLRTVHQASOVRZ-UHFFFAOYSA-N 163.007 2.092 0 50 AEAA in-vitro COc1cnc(Cl)cc1Cl 95932380 ICBLEAHKUGCSLD-UHFFFAOYSA-N 178.018 2.397 0 50 AEAA CC1(C)CNc2nc(Cl)ccc21 143812232 ABQDJFNVNCAUEG-UHFFFAOYSA-N 182.654 2.438 0 50 AEAA Clc1ccc(C2[N@@]3CCC[N@]23)cc1 1853585597 IOHAMVOYZGHDOF-CHWSQXEVSA-N 194.665 2.275 0 50 AEAA O=C1CCCC[C@@H]1CN1CCCCC1 626 PRFPQYGTPKDLHJ-LLVKDONJSA-N 195.306 2.232 0 50 AEAA in-man C[C@H]1CCC[C@H](C)C1=O 3860837 AILVYPLQKCQNJC-BQBZGAKWSA-N 126.199 2.012 0 50 AEAA CCCOc1ccccc1CCCN 20130236 SHIZRBFISXMAIX-UHFFFAOYSA-N 193.290 2.367 0 50 AEAA in-vitro NCc1c[nH]c2ccc(Cl)cc12 20269175 WZHCQPLLALCYQP-UHFFFAOYSA-N 180.638 2.280 0 50 AEAA CC1=NN[C@@H](c2ccccc2)C1 34278596 UFDIVAFBBHFBLU-SNVBAGLBSA-N 160.220 2.097 0 50 AEAA CC(C)C[C@@H](N)c1ccccn1 37466283 CQQSJHCEEUYAOK-SECBINFHSA-N 164.252 2.128 0 50 AEAA in-vitro Fc1cccc(OC(F)F)c1 41167735 ABWMIFLESYALQG-UHFFFAOYSA-N 162.110 2.427 0 50 AEAA in-vitro N[C@H](C1CCCCC1)C(F)(F)F 66354486 HTJYTQSIEXSPGU-SSDOTTSWSA-N 181.201 2.456 0 50 AEAA in-vitro Cc1c(Cl)ccc(O)c1F 90413793 JJGRYIOEURYVRJ-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA Cc1ccc2c(=O)cc(C)[nH]c2c1 405136 PHJAVNZUFBCHEY-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro CCSCCSCC 1640800 DCXDVGKTBDNYRX-UHFFFAOYSA-N 150.312 2.493 0 50 AEAA in-vitro CCCc1cc(C(=O)OC)ccc1O 2563751 BBGUEJVSGMTLIT-UHFFFAOYSA-N 194.230 2.131 0 50 AEAA in-vitro CCCCC[C@H]1CC=CC(=O)O1 4521351 NEDIAPMWNCQWNW-VIFPVBQESA-N 168.236 2.438 0 50 AEAA endogenous,in-man Cc1cc2c(F)c(O)ccc2[nH]1 16697947 UMWRMOYYUHIPDT-UHFFFAOYSA-N 165.167 2.321 0 50 AEAA in-vitro C[C@H]1CN(C(C)(C)C)[C@H](C)CC1=O 22205468 XUNSWMLOUXQOJP-DTWKUNHWSA-N 183.295 2.084 0 50 AEAA N[C@H](C1CCCC1)C(F)(F)F 72275009 AODCHWTZHXHHJG-ZCFIWIBFSA-N 167.174 2.066 0 50 AEAA in-vitro CC[C@@H](C)C[C@@](CC)(CN)OC 85099931 ATKPLRRYWRYPHI-ZJUUUORDSA-N 173.300 2.177 0 50 AEAA Nc1cccc2c1[C@H]1C=C[C@H]2C1 100940272 RRCPJARHHBDAEN-YUMQZZPRSA-N 157.216 2.410 0 50 AEAA Cc1ccc(-c2ccnc3ccnn23)o1 263587606 IWYQTJYAITWGEJ-UHFFFAOYSA-N 199.213 2.298 0 50 AEAA FC1(F)CC(CN2CCCC2)C1 306664208 ROALXNGMZSPJRM-UHFFFAOYSA-N 175.222 2.128 0 50 AEAA COc1ccc(NC(C)=O)cc1Cl 133498 WNOVNNUWOUKIOL-UHFFFAOYSA-N 199.637 2.307 0 50 AEAA in-vitro CCC(=O)Nc1cc(Cl)ccc1O 397860 CHOXUMJKBVUGOM-UHFFFAOYSA-N 199.637 2.394 0 50 AEAA C[C@H]1C[C@@H]1c1ccc(C=O)o1 4218679 VBFPNYFEWORKHF-XPUUQOCRSA-N 150.177 2.216 0 50 AEAA in-vitro C/C=C/C(=O)Nc1ccc(OC)cc1 12341354 JEVUWRQKPBXHNP-ONEGZZNKSA-N 191.230 2.210 0 50 AEAA CCCc1ccnc(Cl)n1 15021405 CGLUHKKJYQSSEX-UHFFFAOYSA-N 156.616 2.083 0 50 AEAA Cc1ccc(Cl)nc1C 21953269 YNPVNRJYHWHNSC-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA CCN1CC[C@@H](c2ccccc2)C1 34530005 XUCZDTFVTCPVRK-GFCCVEGCSA-N 175.275 2.496 0 50 AEAA O=C1CCO[C@H](c2ccccc2)C1 38540529 WDYWHODSDKVYAL-NSHDSACASA-N 176.215 2.107 0 50 AEAA in-vitro CC[C@@H]1CCC(=O)C[C@@H]1n1cccn1 725361572 OFTJCKQCFKZIHN-KOLCDFICSA-N 192.262 2.203 0 50 AEAA O=Cc1ccc(Br)cc1 39555 ZRYZBQLXDKPBDU-UHFFFAOYSA-N 185.020 2.262 0 50 AEAA O=C(O)Cc1cccc2ccccc12 391809 PRPINYUDVPFIRX-UHFFFAOYSA-N 186.210 2.467 0 50 AEAA endogenous,investigational C[C@@H](O)c1c(F)cccc1F 403102 SIYWDKQSSDBLOA-RXMQYKEDSA-N 158.147 2.018 0 50 AEAA in-vitro OCc1cccc(Cl)c1Cl 403414 STVBVTWXWZMRPZ-UHFFFAOYSA-N 177.030 2.486 0 50 AEAA in-vitro CC(=O)c1cc(C)cs1 1596527 NFZNHUNPIJPRMP-UHFFFAOYSA-N 140.207 2.259 0 50 AEAA in-vitro O=C1CCCCC[C@]2(O)CCCC[C@@H]12 1721903 HNJAYISDTLYHBO-JQWIXIFHSA-N 196.290 2.441 0 50 AEAA C[C@H](O)CCCCCCCC(=O)O 3074808 UOQXHXSPGSKEGI-VIFPVBQESA-N 188.267 2.183 0 50 AEAA endogenous,in-man CCc1nc2ccc(C)cc2[nH]1 5115132 ICWSZURISQHRLN-UHFFFAOYSA-N 160.220 2.434 0 50 AEAA Cc1ccc(CNC2CC2)s1 8551020 MVCDRJIQTVRCJJ-UHFFFAOYSA-N 167.277 2.309 0 50 AEAA in-vitro CC(C)(N)c1ccc(F)cc1 11885782 NYFSRXOWJXAHOO-UHFFFAOYSA-N 153.200 2.020 0 50 AEAA in-vitro COc1ccc2oc(Cl)nc2c1 36459146 BRENVJPPZRBCPU-UHFFFAOYSA-N 183.594 2.490 0 50 AEAA CCOc1c(F)cc(O)cc1F 38529888 MRARGBDWPXWTCL-UHFFFAOYSA-N 174.146 2.069 0 50 AEAA Fc1cccc(NN2CCCCC2)n1 149631782 VOQZQUKTSSUCIH-UHFFFAOYSA-N 195.241 2.034 0 50 AEAA COc1cccc2sc(F)nc12 238341364 HSEHFKTUOAQOKQ-UHFFFAOYSA-N 183.207 2.444 0 50 AEAA Nc1nnc(CC2=CCCCC2)s1 53638 OPNWXVNDBQOTJH-UHFFFAOYSA-N 195.291 2.163 0 50 AEAA CCOC(=O)Cc1cc(C)cc(C)c1 2572176 ZGLFZLKBBSUQPS-UHFFFAOYSA-N 192.258 2.409 0 50 AEAA c1cc2c3c(cccc3c1)CNC2 2572619 NBWCGDRKSOXZNI-UHFFFAOYSA-N 169.227 2.443 0 50 AEAA O=Cc1ccc(CN2CCCC2)cc1 12370521 MTBYCACQSYAYCC-UHFFFAOYSA-N 189.258 2.095 0 50 AEAA CCNCCOc1ccccc1Cl 19094353 DMNHCBIQCGIMJS-UHFFFAOYSA-N 199.681 2.328 0 50 AEAA in-vitro C[C@H]1Cc2cc(F)ccc2C1=O 21992506 HMJXQEIMQBPTHN-LURJTMIESA-N 164.179 2.201 0 50 AEAA O=C(O)CCCc1ccccc1F 34571970 BFPNQUKYBZXOSL-UHFFFAOYSA-N 182.194 2.233 0 50 AEAA in-vitro O=C(O)[C@@H]1CCc2ccc(Cl)cc21 39206430 XMJXQAGIYOQVSP-MRVPVSSYSA-N 196.633 2.454 0 50 AEAA in-vitro C1=CCCC2(CC1)CCO2 43198627 XCDPKCLYGBKPCH-UHFFFAOYSA-N 138.210 2.276 0 50 AEAA Cc1ccc2cc(N)cnc2c1 62864156 KPPLYASINNJSPZ-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA in-vitro C[C@@]12[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@@]1(C)[C@H]5[C@@H]42 253595761 IHAIXKNFOMWFIC-ASOKWRQRSA-N 146.233 2.154 0 50 AEAA NC1C[C@@H]2CCC[C@H](C1)C2(F)F 1857782999 HZAVGZANEBHWEK-DHBOJHSNSA-N 175.222 2.159 0 50 AEAA CCC(CC)c1nnc(N)s1 151050 UYCCDPREZYWEDA-UHFFFAOYSA-N 171.269 2.024 0 50 AEAA in-vitro Clc1ccc2ocnc2c1 162136 VWMQXAYLHOSRKA-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro CC(=O)n1cc(O)c2ccccc21 242451 NNJXIAOPPYUVAX-UHFFFAOYSA-N 175.187 2.007 0 50 AEAA in-vitro CC(=O)c1cc2ccccc2n1C 270390 SVUKISNBRDNDMF-UHFFFAOYSA-N 173.215 2.381 0 50 AEAA Nc1nc2cc(F)ccc2s1 337911 YHBIGBYIUMCLJS-UHFFFAOYSA-N 168.196 2.018 0 50 AEAA in-vitro C[C@@H]1CCCC[C@H]1CC(=O)O 392267 XZOWBIJUQVPEKP-SFYZADRCSA-N 156.225 2.287 0 50 AEAA CC(C)COCC(C)C 2031621 SZNYYWIUQFZLLT-UHFFFAOYSA-N 130.231 2.315 0 50 AEAA in-vitro Cc1ccc([C@H](C)N)c(C)c1 2732063 LFJDRMQPKZCUNL-VIFPVBQESA-N 149.237 2.323 0 50 AEAA in-vitro CC1=CCCC1 8100864 ATQUFXWBVZUTKO-UHFFFAOYSA-N 82.146 2.117 0 50 AEAA in-vitro FC(F)(F)CC[C@H]1CCCNC1 134196979 MAVNPJSOTFTJGW-SSDOTTSWSA-N 181.201 2.329 0 50 AEAA c1cc(-c2cnn(CC3CC3)c2)ccn1 1250468476 UDLSXQFMFFQHIL-UHFFFAOYSA-N 199.257 2.355 0 50 AEAA O=Cc1cc2nc(Cl)ccc2o1 1857782580 WLZBLSHJUTWXFN-UHFFFAOYSA-N 181.578 2.294 0 50 AEAA C[C@@H](CN)c1ccc(Cl)cc1 402804 FLACJAGRDZAFJF-ZETCQYMHSA-N 169.655 2.402 0 50 AEAA in-vitro Clc1cnnc(Cl)c1Cl 1235123 GBAOOJAWDCNOGO-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA in-vitro CC1=CCC=CC1 1699512 QDXQAOGNBCOEQX-UHFFFAOYSA-N 94.157 2.283 0 50 AEAA in-vitro O=C1C2CCCC1CCC2 2149504 SKTMMSQPXGWCAP-UHFFFAOYSA-N 138.210 2.156 0 50 AEAA CC(C)c1nc(C=O)cs1 4198757 NUEZKCPTDMEROB-UHFFFAOYSA-N 155.222 2.079 0 50 AEAA in-vitro CC(=O)[C@@H]1CC=C(C)CC1 5191814 HOBBEYSRFFJETF-SECBINFHSA-N 138.210 2.322 0 50 AEAA endogenous,in-man CC(C)Oc1cccc([C@H](C)N)c1 19737247 HYWTVQKMPIPXGT-VIFPVBQESA-N 179.263 2.494 0 50 AEAA in-vitro COc1ccc(Cl)c(C=O)c1 36532752 FPQKZTTXKWGJRN-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro c1coc(CO[C@H]2CCCCO2)c1 43214760 MUOGSAVBYRDONO-JTQLQIEISA-N 182.219 2.323 0 50 AEAA CCC[C@@H](C)NC(=O)C(C)(C)C 59014338 LUVFRMWJZRIJBM-MRVPVSSYSA-N 171.284 2.337 0 50 AEAA Cn1ccc2c(F)cc(F)cc21 114226988 DVCZTCVQOFJTJQ-UHFFFAOYSA-N 167.158 2.457 0 50 AEAA in-vitro O=C(O)c1ccc(C(F)F)cc1F 116357572 LGLMIWMIGJDPNZ-UHFFFAOYSA-N 190.120 2.462 0 50 AEAA F[C@@]1(c2cccc(Cl)c2)CCNC1 158195520 JBLMHBJCVNOONF-JTQLQIEISA-N 199.656 2.498 0 50 AEAA CCn1cc(-c2ccccc2)nc1N 203920722 SVIRLBUDIVRNCI-UHFFFAOYSA-N 187.246 2.152 0 50 AEAA O=c1sc(=S)[nH]c2ccccc12 1737375 FMEYEECYCLDYFX-UHFFFAOYSA-N 195.268 2.319 0 50 AEAA Cc1cccc(Cl)c1C=O 2387758 CCYFXIJPJFSTSU-UHFFFAOYSA-N 154.596 2.461 0 50 AEAA in-vitro O=c1cc[nH]c2ccc(Cl)cc12 5104776 XXGUQCVVGPZTPF-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro C[C@H](O)c1cc(F)cc(F)c1 8698281 UEGDJZYKJPZJAA-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro Nc1cc2cccccc-2c1 33797214 URSBMMUQJIMLKA-UHFFFAOYSA-N 143.189 2.374 0 50 AEAA Cc1ncccc1C(F)(F)F 34361382 NUSPNQIVLCBYAP-UHFFFAOYSA-N 161.126 2.409 0 50 AEAA in-vitro Cc1ncc2c(F)cccc2n1 39088945 QEYSTEVGYYJWDR-UHFFFAOYSA-N 162.167 2.077 0 50 AEAA Cc1scnc1Br 72192314 MGYPKUHNAMYABF-UHFFFAOYSA-N 178.054 2.214 0 50 AEAA in-vitro CC(=O)c1ccc(C(=O)O)c(Cl)c1 169796150 KASJLCWKGSURCV-UHFFFAOYSA-N 198.605 2.241 0 50 AEAA C[C@@H]1[C@H](N)C[C@H]1c1ccccc1 238856906 XQANGUZDPFHVLC-JMJZKYOTSA-N 161.248 2.137 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1CC[C@H]21 257356560 IZONPZGBXXQGGL-GRDBIXFFSA-N 180.247 2.143 0 50 AEAA C=CC(=O)NC[C@H]1CCCC1(C)C 306982240 RHLWNXCDFAMDEO-SECBINFHSA-N 181.279 2.115 0 50 AEAA CC1=C(C)C[C@](C)(N)CC1 685944727 XPMBYCYLGZQKSS-SECBINFHSA-N 139.242 2.224 0 50 AEAA NC(=O)c1c(Cl)cccc1Cl 156529 JHSPCUHPSIUQRB-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro CC(=O)Nc1ccc(Cl)cc1 156872 GGUOCFNAWIODMF-UHFFFAOYSA-N 169.611 2.298 0 50 AEAA in-vitro Cc1nc2ccccc2cc1C(=O)O 1395212 WXYKQNAKEPRCGF-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA in-vitro CCCCc1ccc(NN)cc1 1529087 ABFQGKLGHIQREF-UHFFFAOYSA-N 164.252 2.315 0 50 AEAA in-vitro CCCCCC[C@H](C)N 2014816 HBXNJMZWGSCKPW-QMMMGPOBSA-N 129.247 2.304 0 50 AEAA Cc1ccc(SCCO)cc1 2163755 KYCQIPSCAOIEKN-UHFFFAOYSA-N 168.261 2.079 0 50 AEAA CCCC[C@H](CC)C(=O)OC 5822035 KICUISADAVMYCJ-QMMMGPOBSA-N 158.241 2.376 0 50 AEAA Cc1cc(Br)ccc1N 6522028 PCHYYOCUCGCSBU-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro Cc1cccc(-c2cnc(N)cn2)c1C 32581014 UWKHRZANISMCFU-UHFFFAOYSA-N 199.257 2.343 0 50 AEAA Nc1cc(Cl)cc2c1OCCC2 39476650 JFCVEGZLXNAXOH-UHFFFAOYSA-N 183.638 2.247 0 50 AEAA O=Cc1ccc(O)cc1C(F)(F)F 66325510 MOZHNMRPBKZURU-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro Cc1cc(Cl)nc(NC2CC2)n1 72194599 IIULORVJUVCTKK-UHFFFAOYSA-N 183.642 2.013 0 50 AEAA Cc1nccc(C(C)C)c1C(N)=S 72447007 DHCOYMWJSYMOCJ-UHFFFAOYSA-N 194.303 2.148 0 50 AEAA CNCC1=Cc2ccccc2O[C@H]1C 828429871 HWBUQXMIZVUNCQ-VIFPVBQESA-N 189.258 2.070 0 50 AEAA biogenic C/C=C/c1ccc(O)c(OC)c1 391122 BJIOGJUNALELMI-ONEGZZNKSA-N 164.204 2.434 0 50 AEAA metabolite,world O=Cc1ccc(Cl)cc1 896325 AVPYQKSLYISFPO-UHFFFAOYSA-N 140.569 2.153 0 50 AEAA in-vitro C[C@@H]1CC(=O)c2ccccc21 3080718 XVTQSYKCADSUHN-SSDOTTSWSA-N 146.189 2.377 0 50 AEAA in-vitro COc1ccc([C@H](C)N)cc1C 3705334 GJGLAYDRPDYUPA-QMMMGPOBSA-N 165.236 2.023 0 50 AEAA in-vitro C1=C(N2CCOCC2)CCCCC1 4973993 HLVQJUUPEMTTIS-UHFFFAOYSA-N 181.279 2.167 0 50 AEAA CNCCCOc1c(C)cccc1C 19094311 RDQDLPIZJMQZCI-UHFFFAOYSA-N 193.290 2.292 0 50 AEAA in-vitro Cc1c(CO)[nH]c2c(C)cccc12 47218689 SCUOUCJBZPYSBP-UHFFFAOYSA-N 175.231 2.277 0 50 AEAA Cc1cc(O)cc(C)c1N=O 100072446 ZVUJMNCTXGSXSQ-UHFFFAOYSA-N 151.165 2.407 0 50 AEAA in-vitro [CH]1[CH][CH][C](c2nc3ccccc3[nH]2)[CH]1 103673330 VLHRWDOIOKWSFV-UHFFFAOYSA-N 181.218 2.316 0 50 AEAA CCC[C@@H](C)N1CC[C@H](F)C1 336262852 GFVZSAJRMMZTHP-BDAKNGLRSA-N 159.248 2.219 0 50 AEAA Cc1c(C(F)(F)F)ccc(O)c1N 575727857 HKCZLRDZOALZRE-UHFFFAOYSA-N 191.152 2.302 0 50 AEAA CC[C@@H](C)[C@H](C(N)=O)c1ccccc1 394079 JZWSIXOLZMBMNT-KOLCDFICSA-N 191.274 2.302 0 50 AEAA COC(=O)Nc1ccc(C)c(C)c1 483872 CKNVSMDZHYRCAY-UHFFFAOYSA-N 179.219 2.482 0 50 AEAA CCCC(=O)Nc1cccc(O)c1 2016150 FMRBYRAQTPTELH-UHFFFAOYSA-N 179.219 2.131 0 50 AEAA in-vitro CC[C@H](C)C[C@@H](N)CC 5924844 HGEQWMSHDSUEJA-YUMQZZPRSA-N 129.247 2.160 0 50 AEAA Brc1cncc2cc[nH]c12 14807907 MVUCSWVQBDCPCY-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro CC[C@H]1CCC[C@@H](C)N1C 15442219 YGHLDCUNOYNRFR-BDAKNGLRSA-N 141.258 2.269 0 50 AEAA Nc1cccc2c(C(=O)O)cccc12 26896541 FPKNJPIDCMAIDW-UHFFFAOYSA-N 187.198 2.120 0 50 AEAA in-vitro COc1ccc([C@H](O)C(C)C)cc1 32007448 BFMJGRZIBITFRD-LLVKDONJSA-N 180.247 2.385 0 50 AEAA O=C1CCCc2ncc(Cl)cc21 34596735 RKZNIWFFGNBOLH-UHFFFAOYSA-N 181.622 2.254 0 50 AEAA CCOC(=O)C(C)(C)C(F)(F)F 114568805 WOXLAOFIBHMNKL-UHFFFAOYSA-N 184.157 2.138 0 50 AEAA O=Cc1cc(F)ncc1C(F)(F)F 238584217 IVRDKFXHRSRBKS-UHFFFAOYSA-N 193.099 2.052 0 50 AEAA Nc1nc(Cl)c2c(F)cccc2n1 238591544 WYFRVNKQAOSLRZ-UHFFFAOYSA-N 197.600 2.005 0 50 AEAA Oc1cccc2sc(F)nc12 238727042 MTZDFBZFSPILEM-UHFFFAOYSA-N 169.180 2.141 0 50 AEAA NC(=O)c1cc(Cl)cc(Cl)c1 160559 DELNZTRPJTUOIP-UHFFFAOYSA-N 190.029 2.092 0 50 AEAA in-vitro Cc1cc(C)c2ccc(=O)c(O)c-2o1 207445 BFLQOVKTKWLIQY-UHFFFAOYSA-N 190.198 2.067 0 50 AEAA Cc1ccc(Cl)c(O)c1 388375 SMFHPCZZAAMJJO-UHFFFAOYSA-N 142.585 2.354 0 50 AEAA CC(C)c1nnc(S)n1C(C)C 2569120 FJQNXXMGQSTKBB-UHFFFAOYSA-N 185.296 2.271 0 50 AEAA in-vitro COc1ccc2c(c1)CCC[C@@H]2N 5733831 NWDPZDVSZWOAFS-NSHDSACASA-N 177.247 2.031 0 50 AEAA in-vitro CC(C)(C)C(=O)Nc1ccc(F)cn1 8700493 WIAYCNUDQFSZFQ-UHFFFAOYSA-N 196.225 2.205 0 50 AEAA in-vitro CCC[C@H](C)CCC(=O)O 14983198 LXHFVSWWDNNDPW-ZETCQYMHSA-N 144.214 2.287 0 50 AEAA Cc1ccc2c(n1)CCCC2 21991866 AUSMPOZTRKHFPG-UHFFFAOYSA-N 147.221 2.269 0 50 AEAA Cc1nc(C(F)F)c(C(=O)O)s1 44831895 QGONKCJMYNMTGB-UHFFFAOYSA-N 193.174 2.087 0 50 AEAA Brc1cc2ccncc2[nH]1 45328817 ICMHSGZQLSJRPY-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro COc1ccc(F)cc1[C@H]1CCCN1 57937502 HBQVISFWYXWEDV-SNVBAGLBSA-N 195.237 2.259 0 50 AEAA Cc1ccc2c(c1O)CCCC2=O 98181662 NDLFNSWXWAFJSS-UHFFFAOYSA-N 176.215 2.220 0 50 AEAA CC1=NCCc2ccsc21 168019706 QNWYGZSYCSFXOO-UHFFFAOYSA-N 151.234 2.113 0 50 AEAA O=C(O)[C@H]1c2ccccc2C2CC1C2 238681738 BSWHOZPPKQEOOB-OIAXGBPSSA-N 188.226 2.362 0 50 AEAA CC(C)c1cc(N)nn1C(C)(C)C 257878776 LPMRZDBIALJLOK-UHFFFAOYSA-N 181.283 2.344 0 50 AEAA Clc1ncccc1-c1cc[nH]n1 725273359 WWMRGAHWVIKIOB-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA Brc1ccc2nccn2c1 3884295 FXPMFQUOGYGTAM-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro C1CC[C@H]([C@H]2CCCCO2)OC1 4798686 MGYAGUUKOYNYAT-NXEZZACHSA-N 170.252 2.125 0 50 AEAA Oc1ccc([C@H]2CC[C@H](O)CC2)cc1 100074016 LSVLMFBVUQQWOQ-KLPPZKSPSA-N 192.258 2.411 0 50 AEAA in-vitro O=C(O)C12CC3CC(CC(C3)C1)C2 122653 JIMXXGFJRDUSRO-UHFFFAOYSA-N 180.247 2.287 0 50 AEAA in-vitro CC(=O)c1[nH]c(C)c(C(C)=O)c1C 225575 QQDLJFDTROVUDP-UHFFFAOYSA-N 179.219 2.037 0 50 AEAA in-vitro CCOC(=O)CC1CCCC1 394560 DBSADESEDBCPFO-UHFFFAOYSA-N 156.225 2.130 0 50 AEAA CCNC(=S)Nc1ccccc1F 397531 HFCRLSLRGLNPDK-UHFFFAOYSA-N 198.266 2.132 0 50 AEAA O=C(O)c1cccc(Cl)c1F 403972 FCSSYEWURMTUSM-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro Clc1ccccc1OC[C@H]1CO1 1690103 IYFFPRFMOMGBGB-SSDOTTSWSA-N 184.622 2.118 0 50 AEAA CC(C)=CCC[C@H](C)CC(N)=O 2172899 PUGXASHPRMOMNU-VIFPVBQESA-N 169.268 2.244 0 50 AEAA Fc1nc(F)c(Cl)c(F)c1F 2539380 UXUZMYHSICIOQT-UHFFFAOYSA-N 185.507 2.291 0 50 AEAA in-vitro COc1ccc(N)c2ccc(C)nc12 19092751 YHFLZEYAFJKRPX-UHFFFAOYSA-N 188.230 2.134 0 50 AEAA in-vitro CCC[C@H](C)c1cc(N)on1 26515492 LVBCKPWTUDTVQS-LURJTMIESA-N 154.213 2.160 0 50 AEAA in-vitro O=Cc1cc(C(F)(F)F)ccc1O 34573412 BXQPCQLNANMZFL-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro CCCCc1nc(C)sc1C(=O)O 62469842 CPCZNRDNIDBNGA-UHFFFAOYSA-N 199.275 2.492 0 50 AEAA Fc1cc2ccc(Cl)nc2cn1 606302368 IVBBUUWDRRWWTN-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA CC(C)(C)C12CC(CN)(C1)C2 953075042 BJRLOUKBPKZCCL-UHFFFAOYSA-N 153.269 2.162 0 50 AEAA Cc1c(C(=O)O)oc2ccccc12 107768 YMZTUCZCQMQFMK-UHFFFAOYSA-N 176.171 2.439 0 50 AEAA in-vitro O[C@H](c1ccc(F)cc1)C1CC1 160658 MJODBWDKPXYVMF-JTQLQIEISA-N 166.195 2.269 0 50 AEAA in-vitro NCCc1ccc(Cl)c(Cl)c1 404238 MQPUAVYKVIHUJP-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro O=C(O)C1CC(c2ccccc2)C1 1845020 KOSJHQBPJQYNTB-UHFFFAOYSA-N 176.215 2.265 0 50 AEAA in-vitro O=Cc1ccccc1OC(F)(F)F 2168641 CPHXLFKIUVVIOQ-UHFFFAOYSA-N 190.120 2.398 0 50 AEAA in-vitro O=Cc1ccc(C(F)(F)F)cc1O 2525755 YHYNJGHMBMXAFB-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro CC(=O)[C@H](C)Cc1ccccc1 6036842 YEHRTTZJTORGJL-SECBINFHSA-N 162.232 2.454 0 50 AEAA c1cncc(-c2noc(C3CC3)n2)c1 10536960 PLPXFMBPDVRIJG-UHFFFAOYSA-N 187.202 2.009 0 50 AEAA Nc1cc(Cl)c2cc[nH]c2c1 14983733 GOASCBLEUIJTBB-UHFFFAOYSA-N 166.611 2.404 0 50 AEAA in-vitro Cc1nnc(-c2cccc(N)c2)s1 15080671 KGKHZNZWEOBBIP-UHFFFAOYSA-N 191.259 2.096 0 50 AEAA in-vitro Nc1cccnc1NC1CCCC1 20278632 SANXETCZVGXRBH-UHFFFAOYSA-N 177.251 2.018 0 50 AEAA NC[C@@H]1CCC[C@H](C(F)(F)F)C1 72283252 WCQDDUFZBFJYIO-RQJHMYQMSA-N 181.201 2.314 0 50 AEAA in-vitro Oc1cccc2cc(F)cnc12 91692926 YPZUUMHSIYTYEF-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro Oc1cc(Cl)nc(C(F)(F)F)c1 95933649 IWHZJFOEGCEWAS-UHFFFAOYSA-N 197.543 2.459 0 50 AEAA in-vitro CC1(C)Cc2c(C=O)cccc2O1 137696555 LUWDDBYJLRTYOB-UHFFFAOYSA-N 176.215 2.213 0 50 AEAA NC1CCC(C2CCC2)CC1 259093644 DNZIRNWEHCZCTF-UHFFFAOYSA-N 153.269 2.304 0 50 AEAA Nc1cccc2c(N)cccc12 154653 KQSABULTKYLFEV-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA in-vitro C[C@@H](Cc1ccccc1)N(C)C 1482036 OBDSVYOSYSKVMX-JTQLQIEISA-N 163.264 2.179 0 50 AEAA world CC(=O)c1ccc(C)s1 2146674 YOSDTJYMDAEEAZ-UHFFFAOYSA-N 140.207 2.259 0 50 AEAA endogenous,in-man Fc1cc2cc[nH]c2cc1F 2572572 YCVSNMPGFSFANR-UHFFFAOYSA-N 153.131 2.446 0 50 AEAA in-vitro CCC(CC)C(=O)N(CC)CC 5917326 KLVRKNJSKXACLQ-UHFFFAOYSA-N 171.284 2.291 0 50 AEAA Fc1ccc(C(F)(F)F)nc1 16159702 URVIJEPCSODFNU-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro Nc1cc(-c2cccc(F)c2)no1 20078694 ZPEKGYYUYANHBK-UHFFFAOYSA-N 178.166 2.063 0 50 AEAA in-vitro Cc1ccc(C(=O)[C@@H](C)N(C)C)cc1 37333646 FXLSIGLYVVJURY-SNVBAGLBSA-N 191.274 2.128 0 50 AEAA in-vitro C[C@@H](N)c1c(F)cccc1Cl 39952107 WLQXZWHHERXWHA-RXMQYKEDSA-N 173.618 2.499 0 50 AEAA in-vitro CC(C)(C)[C@H]1CC=C[C@H](O)C1 45071146 OOEPVZSVTNDRRX-IUCAKERBSA-N 154.253 2.360 0 50 AEAA C[C@@H]1NC2C[C@@H]3CC1C[C@H](C2)C3 113686368 HCFQDGBPSLXDLY-OFFIBQFASA-N 165.280 2.173 0 50 AEAA Cc1cncc(NCc2ccncc2)c1 125096182 CKIRWILOFLBVIB-UHFFFAOYSA-N 199.257 2.397 0 50 AEAA in-vitro C=CC(=O)N1CC[C@@H](CC(C)(C)C)C1 146242307 MDSXZDDCLSEQEN-JTQLQIEISA-N 195.306 2.457 0 50 AEAA O[C@@H](c1ccccc1)c1ccncc1 110740 MYKGGGPMKINROD-LBPRGKRZSA-N 185.226 2.163 0 50 AEAA O=C1CCCc2sccc2N1 436655 JCPGPXIPUOJEBQ-UHFFFAOYSA-N 167.233 2.023 0 50 AEAA in-vitro CC1CCCC1 1615315 GDOPTJXRTPNYNR-UHFFFAOYSA-N 84.162 2.197 0 50 AEAA endogenous,in-man CCCO[C@@H]1OC(=O)c2ccccc21 2172043 DKKKJUOXSSKXPX-LLVKDONJSA-N 192.214 2.282 0 50 AEAA CC(C)(C)OC(=O)NC1CC=CC1 2391908 QPKZZWRUFCUFEI-UHFFFAOYSA-N 183.251 2.230 0 50 AEAA in-vitro Cc1cnccc1Br 13283752 GYUAOSJIGMDMNJ-UHFFFAOYSA-N 172.025 2.153 0 50 AEAA in-vitro Cc1cc(N=O)c(C)cc1O 15119508 QYWLKBSOXZNRBF-UHFFFAOYSA-N 151.165 2.407 0 50 AEAA C[C@H]1NCCc2c1[nH]c1ccccc21 19735187 LPIJOZBIVDCQTE-MRVPVSSYSA-N 186.258 2.375 0 50 AEAA in-vitro CC(C)(C)c1ccnc(Cl)n1 40538001 LBSVYOFARGFLFV-UHFFFAOYSA-N 170.643 2.428 0 50 AEAA in-vitro CCOc1cc(C)c(O)c(F)c1F 98087487 PADWOKYXWPRBPJ-UHFFFAOYSA-N 188.173 2.378 0 50 AEAA CC1=C(C)[N+](=O)[C@@H]2CCCC[C@H]2N1O 104324982 OJORUCFYPFGJEU-NXEZZACHSA-N 197.258 2.033 0 50 AEAA CC(C)(C)OC(=O)/C=C/C(F)(F)F 140521485 AMBVAEUIRPBJOA-SNAWJCMRSA-N 196.168 2.447 0 50 AEAA C[C@@H]1C[C@H](O)[C@@H]2CCCC[C@H]2S1 239287474 CWIVGUWZIZKJQN-XFWSIPNHSA-N 186.320 2.432 0 50 AEAA CC(C)(C)N1[C@H]2CCCC[C@H]21 585681223 VMGKJWTXAIZYAT-SLHIUPAKSA-N 153.269 2.412 0 50 AEAA Cc1ccc(/C=C/C(=O)O)cc1 145556 RURHILYUWQEGOS-VOTSOKGWSA-N 162.188 2.093 0 50 AEAA in-vitro O=c1[nH]c2cc(Cl)ccc2s1 2528031 NOVHYVKPKWACML-UHFFFAOYSA-N 185.635 2.243 0 50 AEAA in-vitro CNCc1cc2cccnc2s1 5177578 KHFQWFNNJCRAEH-UHFFFAOYSA-N 178.260 2.016 0 50 AEAA in-vitro CC(C)c1csc(C=O)n1 19089003 MKNPOHDDKJGVDY-UHFFFAOYSA-N 155.222 2.079 0 50 AEAA in-vitro CC(=O)c1cccc2c1CCC2 22005047 FPHUGFGBPNVMQR-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA in-vitro C[C@H](N)Cc1cccc2occc12 34278958 XROLBZOMVNMIFN-QMMMGPOBSA-N 175.231 2.323 0 50 AEAA in-vitro CC(=O)c1nc2ccccc2o1 34320749 ZCNHSDWCQINSDF-UHFFFAOYSA-N 161.160 2.030 0 50 AEAA in-vitro CCOC(=O)/C=C/Nc1ccccc1 44122680 IFEQICYBUQFYKP-CMDGGOBGSA-N 191.230 2.175 0 50 AEAA COC1=NC(C)=CCC=CC1 101043041 OMXIYQFQZHDEEB-UHFFFAOYSA-N 151.209 2.285 0 50 AEAA Cc1ccc(N[C@H](C)C2CCC2)nn1 124254282 FWYQRLJNORWBAK-SECBINFHSA-N 191.278 2.386 0 50 AEAA CC(C)CO[C@@H]1CC(=O)CC[C@@H]1C 725359595 DSWFIYMFTGLYCT-GXSJLCMTSA-N 184.279 2.417 0 50 AEAA O=C(O)/C=C/c1c[nH]c2ccccc12 155654 PLVPPLCLBIEYEA-AATRIKPKSA-N 187.198 2.266 0 50 AEAA in-vitro COc1ccc([C@H]2NCCS2)cc1 243767 OQFUUZFCTONCOU-JTQLQIEISA-N 195.287 2.030 0 50 AEAA in-vitro C[C@H](CCO)CC(C)(C)C 1730614 BODRLKRKPXBDBN-MRVPVSSYSA-N 144.258 2.441 0 50 AEAA endogenous,in-man Oc1cc(OC(F)(F)F)ccc1F 2527816 MKRRYWGEQVWJCA-UHFFFAOYSA-N 196.099 2.430 0 50 AEAA in-vitro O=c1[nH]ccc2ccc(Cl)cc12 19721572 YWUCOQGBXQHOJM-UHFFFAOYSA-N 179.606 2.182 0 50 AEAA in-vitro Cc1cc(F)c(C)cc1N 34477409 YFSLBELJYPLIHB-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA in-vitro Cc1noc(-c2ccc(F)cc2)n1 39203745 YTSHBDOOEVBVHX-UHFFFAOYSA-N 178.166 2.184 0 50 AEAA in-vitro CN[C@@H](C)CC1=CCC=CC1 96032838 DIMNLUIMZVXIKS-VIFPVBQESA-N 151.253 2.261 0 50 AEAA in-vitro O=C(O)[C@@H]1CCC[C@H]2C[C@@H]2CC1 536953097 UBZUPTPVECHPTR-VGMNWLOBSA-N 168.236 2.287 0 50 AEAA O=C(O)c1ccc2ccccc2c1O 37856 SJJCQDRGABAVBB-UHFFFAOYSA-N 188.182 2.244 0 50 AEAA endogenous,in-vitro C[C@@H](N)Cc1cn(C)c2ccccc12 204378 JCKSLVLEMICSDG-SECBINFHSA-N 188.274 2.068 0 50 AEAA Cc1ccccc1NC[C@@H]1CCCN1 6658187 FNFCTCMHSWWLKU-NSHDSACASA-N 190.290 2.159 0 50 AEAA in-vitro O=C(O)C1CCC(n2cccc2)CC1 37472056 HYPDLRNSCDDDIH-UHFFFAOYSA-N 193.246 2.304 0 50 AEAA in-vitro CCC(=O)c1ccc(F)cc1O 39168305 GFYDYQHYABTTSZ-UHFFFAOYSA-N 168.167 2.124 0 50 AEAA in-vitro O=Cc1cnc(Cl)cc1Cl 66323409 AKYJFAHYRMPRDS-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro CCCSC[C@@H](NC)C1CC1 81833696 NBQNJHADYKLNRC-SECBINFHSA-N 173.325 2.128 0 50 AEAA Cc1ccc(Cc2cnc(N)s2)o1 53631 PLGBERAULUHQJB-UHFFFAOYSA-N 194.259 2.218 0 50 AEAA in-vitro CN[C@@H](C)Cc1ccc(Cl)cc1 57270 XXLWNLKEOWWHDC-QMMMGPOBSA-N 183.682 2.490 0 50 AEAA in-vitro O[C@H]1CCC[C@H](C(F)(F)F)C1 2145727 WGZGFRDYYXKLRB-WDSKDSINSA-N 168.158 2.100 0 50 AEAA in-vitro NCCOc1ccc2ccccc2c1 4072772 NGOMYFUIWZJUET-UHFFFAOYSA-N 187.242 2.177 0 50 AEAA in-vitro c1cc(CNC[C@H]2CCCO2)cs1 7524990 ZFFUGRZKROKZCW-SNVBAGLBSA-N 197.303 2.017 0 50 AEAA CC(C)n1cc(Br)cn1 15021670 HYWPFIXULAMLRZ-UHFFFAOYSA-N 189.056 2.227 0 50 AEAA in-vitro O=Cc1csc2c1CCCC2 32919567 RZLUUVQVCSPXKF-UHFFFAOYSA-N 166.245 2.439 0 50 AEAA in-vitro C1=C[C@@H]2[C@@H](C1)[C@H]1C=C[C@@H]2C1 71772036 HECLRDQVFMWTQS-KATARQTJSA-N 132.206 2.385 0 50 AEAA Nc1ccnc(-c2cccc(C=O)c2)c1 74938264 UJPCXXHCHFYZNW-UHFFFAOYSA-N 198.225 2.143 0 50 AEAA in-vitro CCCC(=O)[C@H](NC)c1ccccc1 95705027 ILGRTMNCRBDXBI-GFCCVEGCSA-N 191.274 2.316 0 50 AEAA in-vitro Cc1cc(F)c(N)cc1Cl 95961017 QLSFSYFWNWRGLG-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA in-vitro O=C1[C@H]2CC[C@H]1c1ccccc12 100994283 NBMWNWXUHOADTD-UWVGGRQHSA-N 158.200 2.230 0 50 AEAA Cc1ccc2c(Cl)nc(N)nc2c1 214755083 QQCXJKJFSKAFND-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA C[C@@H]1C[C@H](C(=O)O)[C@H]2CCC[C@H]21 245228058 ALROYFVGHBWREY-XGEHTFHBSA-N 168.236 2.143 0 50 AEAA CCCOc1cc(O)ccc1OC 261493836 KFKLNWQYUHHXBQ-UHFFFAOYSA-N 182.219 2.190 0 50 AEAA C[C@H]1CO[C@@H](c2ccccc2)O1 493110 CDIKGISJRLTLRA-WCBMZHEXSA-N 164.204 2.121 0 50 AEAA endogenous,in-man Cc1ccc([C@@H]2CCCN2)s1 2545000 WBJASOWBXMIUHI-QMMMGPOBSA-N 167.277 2.481 0 50 AEAA in-vitro COc1c(F)cc(C(C)=O)cc1F 2560144 OUJZNFJFMAKGMS-UHFFFAOYSA-N 186.157 2.176 0 50 AEAA COC(=O)[P@](C)(=O)OCC(C)C 3175839 YBRRFYZRNKTAMY-GFCCVEGCSA-N 194.167 2.333 0 50 AEAA CCCCOCCOC(=O)CCC 5514116 JWIUNFHJMLAEPS-UHFFFAOYSA-N 188.267 2.146 0 50 AEAA COc1ccc2c(c1)[C@H]1CC(=O)[C@H]2C1 101032739 PPTLWNSVUQQTFH-HQJQHLMTSA-N 188.226 2.239 0 50 AEAA CCCOc1ccc(F)c(O)c1 261494532 ZVAHBBIYXDRNTP-UHFFFAOYSA-N 170.183 2.320 0 50 AEAA C1CCCC(NCC2=NOCC2)CC1 1875279583 ADYRFYUVLXQCOI-UHFFFAOYSA-N 196.294 2.075 0 50 AEAA CCC=C(C)C 1699372 JMMZCWZIJXAGKW-UHFFFAOYSA-N 84.162 2.363 0 50 AEAA in-vitro CC(C)(C)[C@H]1CCCCN1 3734426 XVHXKRXHTZYTDU-MRVPVSSYSA-N 141.258 2.175 0 50 AEAA C[C@@H]1CC2(CCCN2)C[C@H]1C 4124810 JQXLMQXLNVVUDS-RKDXNWHRSA-N 153.269 2.175 0 50 AEAA in-vitro N[C@@H](c1ccccc1)c1ccc(O)cc1 4206133 SORXTEGDLMCGFT-ZDUSSCGKSA-N 199.253 2.440 0 50 AEAA in-vitro CCCNCc1cccc(OC)c1 7262398 UDBXJQKNGYJALH-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA in-vitro CCNCc1ccc(OCC)cc1 8227279 ZRJMCZBHGAQCET-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA c1coc(CO[C@@H]2CCCCO2)c1 43214759 MUOGSAVBYRDONO-SNVBAGLBSA-N 182.219 2.323 0 50 AEAA Clc1ccnc2c1CCC2 51951696 IGDLNAWHTASKKG-UHFFFAOYSA-N 153.612 2.224 0 50 AEAA CC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 225243556 BQHMSUVJSDUCDP-GUBZILKMSA-N 195.306 2.337 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1CC[C@@H]21 257356561 IZONPZGBXXQGGL-MQIGXGKASA-N 180.247 2.143 0 50 AEAA FC(F)(F)CSc1ncc[nH]1 306470495 XJRINKMHEZECLI-UHFFFAOYSA-N 182.170 2.064 0 50 AEAA COc1ccc(CO)c2sccc12 725343530 SNUUCNXJDWSMKE-UHFFFAOYSA-N 194.255 2.402 0 50 AEAA O=C(O)C1CC[C@@H]2[C@@H](CC1)C2(F)F 958717005 FDZWBXOJXZEZOZ-RNFRBKRXSA-N 190.189 2.143 0 50 AEAA O=Cc1sccc1Br 165178 BCZHCWCOQDRYGS-UHFFFAOYSA-N 191.049 2.323 0 50 AEAA in-vitro CCNC(=O)Nc1ccc(C)cc1C 395262 OAVFUAVOWRNWOZ-UHFFFAOYSA-N 192.262 2.445 0 50 AEAA CN1CC=C(c2ccc(O)cc2)CC1 1706757 GIGCUVKCMPXMAZ-UHFFFAOYSA-N 189.258 2.111 0 50 AEAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1O 2000305 NOOLISFMXDJSKH-LPEHRKFASA-N 156.269 2.440 0 50 AEAA in-man,metabolite FC(F)c1cc(C2CC2)[nH]n1 4243650 QOGBWRRHJQSLCY-UHFFFAOYSA-N 158.151 2.225 0 50 AEAA in-vitro Cc1cccc(-c2n[nH]c(Cl)n2)c1 5730721 OVSPADLAHPZZCP-UHFFFAOYSA-N 193.637 2.434 0 50 AEAA Cc1cccc(NC[C@@H]2CCCN2)c1 6658189 LOASAKNWORVZHX-LBPRGKRZSA-N 190.290 2.159 0 50 AEAA in-vitro Clc1cccc2cn[nH]c12 12336533 WIYOYUQVNPTVQG-UHFFFAOYSA-N 152.584 2.216 0 50 AEAA in-vivo CC(C)(C)OC(=O)C1CCC(=O)CC1 12649098 HYNBSBAWGATECV-UHFFFAOYSA-N 198.262 2.087 0 50 AEAA in-vitro C1=CC[C@@H](CNC[C@H]2CCCO2)CC1 16957847 TVIFZOAOZVZEEA-VXGBXAGGSA-N 195.306 2.111 0 50 AEAA C/C=C/CCCCCO 39383362 SHPVOXFREBUEHB-NSCUHMNNSA-N 128.215 2.115 0 50 AEAA COC(=O)c1cncc(C2CCC2)c1 260126854 CUZVUVCHOPKYFM-UHFFFAOYSA-N 191.230 2.136 0 50 AEAA CSC(=O)c1ccccc1 401997 RQVWTMCUTHKGCM-UHFFFAOYSA-N 152.218 2.190 0 50 AEAA endogenous,in-man CCCCC/C=C/C(=O)O 1693960 CWMPPVPFLSZGCY-VOTSOKGWSA-N 142.198 2.208 0 50 AEAA endogenous,in-man C[C@@H]1Cc2ccccc2N1 2029762 QRWRJDVVXAXGBT-SSDOTTSWSA-N 133.194 2.043 0 50 AEAA in-vitro CNc1ccc(Br)cc1 2505869 AYVPVDWQZAAZCM-UHFFFAOYSA-N 186.052 2.491 0 50 AEAA in-vitro CCCCOc1ccc(CN)cc1 2584541 AUAURTOWAVNOPQ-UHFFFAOYSA-N 179.263 2.324 0 50 AEAA in-vitro Cc1nc(-c2ccccc2)n(O)c1C 5401469 XIUXPALHIFLMJF-UHFFFAOYSA-N 188.230 2.404 0 50 AEAA Cc1ccccc1NC(=S)N(C)C 6491460 CVEXTBNTGSXEQS-UHFFFAOYSA-N 194.303 2.253 0 50 AEAA in-vitro COc1c(C)cc(C)cc1C=O 8548876 BAFJEFNETRXGGT-UHFFFAOYSA-N 164.204 2.125 0 50 AEAA in-vitro Cc1cc(C)nc(Cl)c1 8698237 COVGXNSRDOYAJD-UHFFFAOYSA-N 141.601 2.352 0 50 AEAA in-vitro CNCc1ccc(-c2ccccc2)nc1 12370169 OLZSHISXLYLLBI-UHFFFAOYSA-N 198.269 2.468 0 50 AEAA in-vitro CC[C@H](NC)c1ccc(OC)cc1 12956837 UNXOGHQXFQRMTM-NSHDSACASA-N 179.263 2.366 0 50 AEAA in-vitro COC(=O)c1c(C)cccc1C 15119462 XJMULMWDHLJUKP-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA in-vitro Clc1cc(Cl)n2nccc2n1 30678377 JMTFWCYVZOFHLR-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro O=C(O)c1ccc(F)c(C2CC2)c1 32914702 BCWIANHQGXRUTR-UHFFFAOYSA-N 180.178 2.401 0 50 AEAA COc1ccc(C(F)(F)F)cc1O 34484677 CHTWPKLLBRDFNP-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA in-vitro Fc1cc(F)cc(C2COC2)c1 91692777 HXPFONZQUZWQRU-UHFFFAOYSA-N 170.158 2.079 0 50 AEAA in-vitro COC(=O)c1nccc2ccsc12 95707843 ALOVKWZLJSUSIY-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA c1cncc(-c2ncnc3[nH]ccc23)c1 104479670 HEHUWKRGYMCLQS-UHFFFAOYSA-N 196.213 2.020 0 50 AEAA CC[C@@H]1CCC(=O)C[C@H]1n1cccn1 725361573 OFTJCKQCFKZIHN-MWLCHTKSSA-N 192.262 2.203 0 50 AEAA Cc1ccc(Cl)nc1 152326 VXLYOURCUVQYLN-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro Cc1ccc2[nH]c(C(=O)O)cc2c1 2508153 DAITVOCMWPNFTL-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro CN(C)C1CC(C)(C)N(C)C(C)(C)C1 2539415 VEBFUHQIQCLTJD-UHFFFAOYSA-N 198.354 2.199 0 50 AEAA O[C@@H]1CCCCc2ccccc21 4085746 ZBNIQZCMPPVSKL-LLVKDONJSA-N 162.232 2.446 0 50 AEAA in-vitro Nc1ccc2c(c1)CCCC2 4343091 MOXOFSFWYLTCFU-UHFFFAOYSA-N 147.221 2.148 0 50 AEAA in-vitro CCCNC(=O)c1cc(C)ccc1C 4723531 XXTBIZXYVZIISL-UHFFFAOYSA-N 191.274 2.443 0 50 AEAA C[C@@](O)(c1ccccc1)C(F)(F)F 6032011 HYUUEULUXBVXSG-MRVPVSSYSA-N 190.164 2.456 0 50 AEAA in-vitro Cc1cc(C)n(-c2ccccc2N)n1 12394344 WPGFYAUWKUKJFK-UHFFFAOYSA-N 187.246 2.071 0 50 AEAA in-vitro CC(=O)[C@H]1CC2CCC1CC2 39249408 UWZJCLRMLYBUSN-UDNWOFFPSA-N 152.237 2.402 0 50 AEAA in-vitro CO[C@H](C)CNc1ccc(C)cc1 166994476 KQCQFCWTACXPML-SNVBAGLBSA-N 179.263 2.442 0 50 AEAA CCCC[C@@H]1CNC[C@H](C(C)C)O1 1800412002 TZGUOEGOVKXVKD-GHMZBOCLSA-N 185.311 2.190 0 50 AEAA CCCc1nccs1 164546 CMOIEFFAOUQJPS-UHFFFAOYSA-N 127.212 2.096 0 50 AEAA in-vitro CC(C)(C)NC(=O)C1[C@@H]2CCCC[C@@H]12 219525 BGEOFAHNJMOPFL-RKDXNWHRSA-N 195.306 2.337 0 50 AEAA COc1ccc2c(c1)CCC2 1571218 WPPWEFVZGFJESZ-UHFFFAOYSA-N 148.205 2.184 0 50 AEAA CCCCC(=O)CC 1586745 NGAZZOYFWWSOGK-UHFFFAOYSA-N 114.188 2.156 0 50 AEAA endogenous,in-man Cc1ccc(C)c(F)c1 2529909 WJAVYWPXOXAOBS-UHFFFAOYSA-N 124.158 2.443 0 50 AEAA in-vitro O=C(O)c1ccccc1-c1cccnc1 2581036 DRGNPLUCFXKUAL-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro CNCc1ccc(OC(F)F)cc1 3886961 OZLPONSQVQLJSI-UHFFFAOYSA-N 187.189 2.007 0 50 AEAA in-vitro Fc1ccc(CNC2CC2)cc1 4207337 YKNFXOCMGURJMK-UHFFFAOYSA-N 165.211 2.078 0 50 AEAA CC(=O)Nc1ccc(Cl)cc1O 5160810 DCKCNXPTCOPTIJ-UHFFFAOYSA-N 185.610 2.004 0 50 AEAA COC(=O)C/C=C/c1ccccc1 5354149 VOEDRUGFNJEWGQ-VMPITWQZSA-N 176.215 2.263 0 50 AEAA C[C@H]1Cc2cc([C@@H](C)N)ccc2O1 6525782 CVNWHOLBLSNSPO-JGVFFNPUSA-N 177.247 2.030 0 50 AEAA in-vitro C[C@@H](N)c1cccc2ncccc12 20441510 ZLEHAUWQPBCLBY-MRVPVSSYSA-N 172.231 2.255 0 50 AEAA FCC(F)(Cl)Cl 63148404 OIQOUHIUUREZOM-UHFFFAOYSA-N 134.940 2.057 0 50 AEAA Cc1ccc(F)c(N=S=O)c1 96032128 IKXYUFHEXWXTRV-UHFFFAOYSA-N 171.196 2.162 0 50 AEAA CCOC(=O)CCc1ccccc1 58257 JAGZUIGGHGTFHO-UHFFFAOYSA-N 178.231 2.182 0 50 AEAA endogenous,in-man Cc1ccc([C@H](C)C(=O)O)cc1 403406 KDYOFXPLHVSIHS-QMMMGPOBSA-N 164.204 2.183 0 50 AEAA in-vitro Cc1ccc(-c2n[nH]cc2C=O)cc1 4716367 CKEZOUSRIZFLQE-UHFFFAOYSA-N 186.214 2.198 0 50 AEAA in-vitro O=C(O)c1cncc(-c2ccco2)c1 12370218 YAIWRLRMUNJGCX-UHFFFAOYSA-N 189.170 2.040 0 50 AEAA in-vitro C[C@@H](N)Cc1cccc2ccoc12 34278961 YVMDMFRZSDUZLK-MRVPVSSYSA-N 175.231 2.323 0 50 AEAA in-vitro CCOC(=O)c1ncoc1CC(C)C 43304223 BOPNGCJDZHLXNB-UHFFFAOYSA-N 197.234 2.050 0 50 AEAA Clc1nc2ncccc2s1 59268696 RSDZXVRUWGEPQG-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA Nc1nc(O)ccc1-c1ccccc1 238668267 BAMJCIFRDLJLNJ-UHFFFAOYSA-N 186.214 2.036 0 50 AEAA CCO[C@H](C)[C@H]1[C@H]2[C@H]1C[C@@H]1[C@@H]3[C@@H]2[C@@H]31 257356970 LJENKAZJCUPOOG-VIXLETMSSA-N 178.275 2.169 0 50 AEAA Fc1cccc2c1N(C1CC1)CCN2 306221543 WIWQHAJCZYSABF-UHFFFAOYSA-N 192.237 2.220 0 50 AEAA ONc1ccc(C(F)(F)F)c(O)c1 390822263 NFSWBDZYCGKZLM-UHFFFAOYSA-N 193.124 2.212 0 50 AEAA O[C@@H]1c2ccccc2Oc2ncccc21 397834 CAOGEKWDLGLKQK-LLVKDONJSA-N 199.209 2.269 0 50 AEAA Cc1ccc(C)s1 1690407 GWQOOADXMVQEFT-UHFFFAOYSA-N 112.197 2.365 0 50 AEAA endogenous,in-man Cc1ccccc1/C=C/C1=NCCN1 2510570 GFIPROCAVXFHHK-VOTSOKGWSA-N 186.258 2.010 0 50 AEAA Fc1ccc([C@@H]2CCCN2)c(F)c1 3732407 ALDQGGCTXDBBBO-JTQLQIEISA-N 183.201 2.389 0 50 AEAA in-vitro CNCc1cccc(Cl)c1F 38534318 RXXOGUOFLXCDJZ-UHFFFAOYSA-N 173.618 2.199 0 50 AEAA CC(=O)[C@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2 101147319 VMCFOTARMDNPPQ-DTIDVZRVSA-N 164.248 2.402 0 50 AEAA Cc1ccc2oc(N)nc2c1Cl 169726173 QZHWEBHQLQCMSY-UHFFFAOYSA-N 182.610 2.372 0 50 AEAA C[Si](C)(C)C1(C(=O)O)CCC1 169829305 XCHUYTDRQVQVNO-UHFFFAOYSA-N 172.300 2.334 0 50 AEAA CN[C@H]1CC[C@@H](C(F)(F)F)CC1 238855225 QUUODNYZDCDMHQ-KNVOCYPGSA-N 181.201 2.327 0 50 AEAA N[C@H]1C[C@@H]2C[C@H](C1)CC(F)(F)C2 1857783869 DJPMORHBIIELCI-RNLVFQAGSA-N 175.222 2.159 0 50 AEAA CC(C)(C)NC(=O)Nc1cccnc1 407743 SSCQNFBOSRPJRT-UHFFFAOYSA-N 193.250 2.002 0 50 AEAA Cc1ccccc1CSCC(=O)O 567353 RJOVEGRAZXURHL-UHFFFAOYSA-N 196.271 2.313 0 50 AEAA in-vitro CC(=O)c1c(C)cc(C)cc1O 2163632 AAPOVDIBCPRZPC-UHFFFAOYSA-N 164.204 2.212 0 50 AEAA in-vitro COc1ccc(N)c(C(F)(F)F)c1 2540124 BTRQZDUCUGJMPS-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro C[C@@H](O)CCCCCCCC(=O)O 3074809 UOQXHXSPGSKEGI-SECBINFHSA-N 188.267 2.183 0 50 AEAA endogenous,in-man Cc1ccc(S)cc1 19230140 WLHCBQAPPJAULW-UHFFFAOYSA-N 124.208 2.284 0 50 AEAA Fc1ccccc1-n1cccn1 30677838 NXBJGOUCISMVSC-UHFFFAOYSA-N 162.167 2.011 0 50 AEAA in-vitro Cc1ccc(CN)cc1C(F)(F)F 39712995 QPMGRSWJTRAJIK-UHFFFAOYSA-N 189.180 2.473 0 50 AEAA CSc1cc(C)c(C(=O)O)o1 521399204 PQDSWMOTSAYILP-UHFFFAOYSA-N 172.205 2.008 0 50 AEAA C=CC(=O)Nc1ccc2cc[nH]c2c1 584607241 QPBLUJPWCIIIQK-UHFFFAOYSA-N 186.214 2.292 0 50 AEAA CC(=O)c1cc2cnccc2nc1C 154203 IKNXDFVOTFRCCA-UHFFFAOYSA-N 186.214 2.141 0 50 AEAA in-vitro CCC(O)(CC)c1ccccc1O 289299 BRROYFXVYJNZTH-UHFFFAOYSA-N 180.247 2.400 0 50 AEAA Fc1ccc2[nH]ccc2c1 388684 ODFFPRGJZRXNHZ-UHFFFAOYSA-N 135.141 2.307 0 50 AEAA in-vitro Nc1ccc2cc(C(=O)O)ccc2c1 403329 NZTPZUIIYNYZKT-UHFFFAOYSA-N 187.198 2.120 0 50 AEAA in-vitro CCOC(OCC)c1ccco1 406959 SEILDMUKBMYIEZ-UHFFFAOYSA-N 170.208 2.351 0 50 AEAA in-vitro CC(=O)Oc1cccc2[nH]ccc12 409173 ZXDMUHFTJWEDEF-UHFFFAOYSA-N 175.187 2.093 0 50 AEAA in-vitro Clc1cc(Cl)nc(Cl)n1 1693558 DPVIABCMTHHTGB-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA in-vitro Fc1ccc(CC2CCNCC2)cc1 2512916 JLAKCHGEEBPDQI-UHFFFAOYSA-N 193.265 2.368 0 50 AEAA in-vivo Cc1[nH]c2ccc(F)cc2c1C=O 4384235 FISQQNGEDJOACY-UHFFFAOYSA-N 177.178 2.428 0 50 AEAA Cc1cccc2[nH]cc(C(=O)O)c12 20269195 ADKWDRQMDHFTJP-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA O=C(O)[C@H]1C[C@@H]1c1c(F)cccc1F 37380556 ALIVUKPICDOVPV-WDSKDSINSA-N 198.168 2.153 0 50 AEAA in-vitro Cc1ccc2cc(F)cnc2n1 66054214 BQKLPGCRWIERKP-UHFFFAOYSA-N 162.167 2.077 0 50 AEAA in-vitro COC(=O)c1ccccc1C(F)F 74938399 KGOFBYAEKGHAQG-UHFFFAOYSA-N 186.157 2.411 0 50 AEAA in-vitro CC(C)c1cccc2c1NC(=O)C2 83137685 IPMOCJMXEZUKCN-UHFFFAOYSA-N 175.231 2.305 0 50 AEAA O=C1CCC[C@@H](C(F)F)C1 219197448 AOXSKWSBHVVGMI-RXMQYKEDSA-N 148.152 2.011 0 50 AEAA O=C(O)c1cc(F)cc2ncccc12 669370981 IKBSIXAQDQPMII-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA Cc1cc(C)c(C)c(OCC(=O)O)c1 405137 KNRBIDSSNNIVDN-UHFFFAOYSA-N 194.230 2.075 0 50 AEAA CC1(C)CO[C@H](c2ccccc2)CN1 1656378 KJUOROGOOZJYAI-NSHDSACASA-N 191.274 2.126 0 50 AEAA in-vitro OCCOc1cccc2ccccc12 1845774 HCWJMLZCVUEYPO-UHFFFAOYSA-N 188.226 2.211 0 50 AEAA CCCOc1ccc(C(=O)OC)cc1 2150000 OXOTVVQIIASDNF-UHFFFAOYSA-N 194.230 2.262 0 50 AEAA C1=Cc2ccccc2PC1 2173450 HZGFOHWUUODEKE-UHFFFAOYSA-N 148.145 2.017 0 50 AEAA NCc1ccc(C(F)(F)F)cc1F 2545257 MQTBAGAVFDZXKF-UHFFFAOYSA-N 193.143 2.303 0 50 AEAA in-vitro Brc1ccco1 2558994 OYMCMWPHMPODNK-UHFFFAOYSA-N 146.971 2.042 0 50 AEAA in-vitro CCCS(=O)(=O)CCC(C)(C)C 2810261 JBZIYIUTADQOIC-UHFFFAOYSA-N 192.324 2.247 0 50 AEAA Nc1cc(-c2ccc(Cl)cc2)n[nH]1 4674335 XQPBZIITFQHIDI-UHFFFAOYSA-N 193.637 2.312 0 50 AEAA in-vitro CO[C@@H]1CCCC[C@H]1NC1CCCC1 4891711 IVKJTDJLKSPBMQ-VXGBXAGGSA-N 197.322 2.476 0 50 AEAA COc1cccc2ccncc12 16125156 HHZGHKIHHIKUHK-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA CN[C@H](C)c1ccc(OC)c(F)c1 19481066 QKQPASLTUKTNJE-SSDOTTSWSA-N 183.226 2.115 0 50 AEAA COc1cccc2cccc(N)c12 43214613 CRSQEEBKGDCJEC-UHFFFAOYSA-N 173.215 2.431 0 50 AEAA CCOC(=O)c1ncoc1C(C)(C)C 43304215 YVBVIJQMJDNVFD-UHFFFAOYSA-N 197.234 2.149 0 50 AEAA in-vitro CC(C)Oc1ccc(F)cn1 74934330 CEEMEDJNOZHGLM-UHFFFAOYSA-N 155.172 2.008 0 50 AEAA in-vitro Br/C=C/C1CC1 95764038 MSIDGEINKGACAX-ONEGZZNKSA-N 147.015 2.305 0 50 AEAA C[Si](C)(C)c1ccc(C=O)cc1 169744839 BPCNVZGALJUWSO-UHFFFAOYSA-N 178.307 2.044 0 50 AEAA OCc1ccsc1C(F)(F)F 252509529 YPFBKMJBEDTOPQ-UHFFFAOYSA-N 182.166 2.259 0 50 AEAA CC(C)O[C@@H]1CC(=O)CC[C@H]1C 725360193 GRZJKRHDBGBXGC-PSASIEDQSA-N 170.252 2.169 0 50 AEAA COc1cc(C=O)cc(C2CC2)c1O 950757176 DRWSUENSQHLTKI-UHFFFAOYSA-N 192.214 2.091 0 50 AEAA O=C(O)c1cc(F)ccc1C(F)F 1772773493 VLMPSVUWZRJPIR-UHFFFAOYSA-N 190.120 2.462 0 50 AEAA CC[C@H](O)c1ccccc1 1622057 DYUQAZSOFZSPHD-VIFPVBQESA-N 136.194 2.130 0 50 AEAA endogenous,in-man CCCCC(=O)c1ccncc1 1995225 AZZKIOQLDYOUSM-UHFFFAOYSA-N 163.220 2.455 0 50 AEAA CCCCc1cccnc1 2034874 QSNMFWFDOFQASV-UHFFFAOYSA-N 135.210 2.424 0 50 AEAA endogenous,in-man Cc1ccc(Cl)c(CO)c1F 2574983 YNUCFHGCYQNKMR-UHFFFAOYSA-N 174.602 2.280 0 50 AEAA in-vitro COC(=O)c1ccc(C(F)F)cc1 40571733 CTUNEFJJWFAGEP-UHFFFAOYSA-N 186.157 2.411 0 50 AEAA biogenic,in-vitro CC[C@H](C)C(C)(C)C(=O)O 71773245 JAUKQUVPYOBDNP-LURJTMIESA-N 144.214 2.143 0 50 AEAA Cc1cc(F)cc(Cl)c1C(=O)O 238528056 YWBKKVASGGLEDV-UHFFFAOYSA-N 188.585 2.486 0 50 AEAA c1ccc(-c2ccccn2)nc1 105227 ROFVEXUMMXZLPA-UHFFFAOYSA-N 156.188 2.144 0 50 AEAA in-vitro,metabolite CC(C)CC(=O)Nc1ccncc1 281197 VLBOGLRQIPOSFV-UHFFFAOYSA-N 178.235 2.066 0 50 AEAA O=C(O)c1coc2ccccc12 320864 BENJFDPHDCGUAQ-UHFFFAOYSA-N 162.144 2.131 0 50 AEAA in-vitro CCOC(=O)CC[C@@H]1CCCCC1=O 397425 MTKILJJDTJQCBS-VIFPVBQESA-N 198.262 2.089 0 50 AEAA C1CCC2(CCCCO2)OC1 402864 GBBVHDGKDQAEOT-UHFFFAOYSA-N 156.225 2.084 0 50 AEAA in-vitro CCOP(=O)(CC)OCC 1641072 AATNZNJRDOVKDD-UHFFFAOYSA-N 166.157 2.272 0 50 AEAA in-vitro CCCC(=O)C(C)C 2040366 HIGGFWFRAWSMBR-UHFFFAOYSA-N 114.188 2.012 0 50 AEAA CC[C@](C)(N)c1ccccc1 3136326 XTTQGFJZEYVZAP-JTQLQIEISA-N 149.237 2.271 0 50 AEAA [O-][n+]1ccc(/C=C/c2ccccc2)cc1 3180041 PRRGAMKJYDZXJH-VOTSOKGWSA-N 197.237 2.490 0 50 AEAA c1ccc(C[C@H]2CCCCCN2)nc1 3735157 MMACVRBAKZRSSC-LLVKDONJSA-N 190.290 2.156 0 50 AEAA in-vitro C[C@@H]1C[C@H](c2ccncc2)CCO1 8701044 WOVRQZREHGPUFQ-MWLCHTKSSA-N 177.247 2.364 0 50 AEAA CC(C)c1ccc(C=O)c(O)c1 13589376 NSLDZVUVKUIYNL-UHFFFAOYSA-N 164.204 2.328 0 50 AEAA in-vitro Fc1cccc(F)c1[C@H]1CCCN1 19265860 APJIUSMTBHARPY-SECBINFHSA-N 183.201 2.389 0 50 AEAA O=C(O)c1nc(Cl)sc1Cl 31772046 YECAGDHSLDVMAG-UHFFFAOYSA-N 198.030 2.148 0 50 AEAA in-vitro CCC1(N)CCCCC1 37376659 FUCXRENHTUFVDM-UHFFFAOYSA-N 127.231 2.058 0 50 AEAA in-vitro Cc1cncc2cccc(N)c12 38540010 AHYRKDKBOIYXFE-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA Clc1nc2cccnc2s1 82046561 TVHRCGOWLCQJKU-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CCc1ccccc1N=S=O 96032115 ZEANEWKJAWTRTL-UHFFFAOYSA-N 167.233 2.277 0 50 AEAA Cc1c(O)nc2cc(F)ccc2c1O 118095222 YIRKRBRJMKQWMB-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro CC(C)C(=O)OCCc1ccccc1 396101 JDQVBGQWADMTAM-UHFFFAOYSA-N 192.258 2.428 0 50 AEAA endogenous,in-man S=C1NC[C@H](c2ccccc2)S1 1589982 OCZUTEPGPZTEOZ-MRVPVSSYSA-N 195.312 2.349 0 50 AEAA Nc1ccc2c(c1)Cc1cccc(N)c1-2 1724408 RRLKPKUPGAXIQP-UHFFFAOYSA-N 196.253 2.422 0 50 AEAA Cc1cc(OC(F)F)ccc1N 2558395 PHSXSKMXVMWZLK-UHFFFAOYSA-N 173.162 2.179 0 50 AEAA in-vitro CC(C)c1ccccn1 8294975 PFYPDUUXDADWKC-UHFFFAOYSA-N 121.183 2.205 0 50 AEAA in-vitro COc1ccc(C(=O)O)c(C)c1C 32138419 IPCTTXWQWCZEOE-UHFFFAOYSA-N 180.203 2.010 0 50 AEAA c1ccc([C@@H]2CCCCCN2)nc1 51267659 UHHGQPLKNWNWOW-JTQLQIEISA-N 176.263 2.286 0 50 AEAA in-vitro CCOC(=O)c1cc(C)cc(Cl)n1 59269075 OHUJWVBOFOMHFC-UHFFFAOYSA-N 199.637 2.220 0 50 AEAA in-vitro COc1cc(Cl)cc(C=O)c1 72267242 BMSBBELFYSUAOR-UHFFFAOYSA-N 170.595 2.161 0 50 AEAA in-vitro CCc1cnc(C(F)(F)F)cn1 79387521 OPKPKXPKBROLGY-UHFFFAOYSA-N 176.141 2.058 0 50 AEAA O=C1COCc2cc(Cl)ccc21 199933238 DSNFAJIDLBDBDW-UHFFFAOYSA-N 182.606 2.053 0 50 AEAA OCc1cc(F)cc(F)c1Cl 212786477 DBUQFPJJRKHMFL-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA C[C@@H]1CNCc2cc(Cl)ccc2O1 299796524 OZDBYDVGYMLIJT-SSDOTTSWSA-N 197.665 2.211 0 50 AEAA C[C@H](O)c1c(F)cccc1F 403101 SIYWDKQSSDBLOA-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro CCCOc1ccc(C(=O)O)cc1 1747127 GDFUWFOCYZZGQU-UHFFFAOYSA-N 180.203 2.174 0 50 AEAA in-vitro CC1(C)CCCCC1=O 4538258 KNSPBSQWRKKAPI-UHFFFAOYSA-N 126.199 2.156 0 50 AEAA C[C@@H]1C(=N)N(C)c2ccccc21 4997806 MUPWCFPEZUOVFP-ZETCQYMHSA-N 160.220 2.217 0 50 AEAA O=C(O)[C@H]1C[C@@H]1c1ccc(F)cc1 20392319 QJJWMUZHTDQZDW-BDAKNGLRSA-N 180.178 2.014 0 50 AEAA in-vitro C[C@@H](O)c1ccc2ncccc2c1 58836611 UMURLTMHEJCHCA-MRVPVSSYSA-N 173.215 2.288 0 50 AEAA in-vitro COc1ccc(-c2ccn(C)n2)cc1 144453474 MMKDDCKKUXUXJB-UHFFFAOYSA-N 188.230 2.096 0 50 AEAA CCC(=O)c1cccc(C(C)=O)c1 148442274 OTRJMSVQLGZTBY-UHFFFAOYSA-N 176.215 2.482 0 50 AEAA O=C(O)C(F)(F)/C=C/c1ccccc1 169561596 MAWGCXCJDVFPEN-VOTSOKGWSA-N 198.168 2.420 0 50 AEAA C[C@@H]1C[C@H]2CC(=O)C[C@H]2C1 240897252 IROCYYQQBCZWAF-RNLVFQAGSA-N 138.210 2.012 0 50 AEAA CCCc1ccc(OC)c(O)c1 492993 TZUORCZPIKYDQG-UHFFFAOYSA-N 166.220 2.353 0 50 AEAA in-vitro OCc1cc2ccccc2cc1O 1583102 YMPVDNUOINOUSY-UHFFFAOYSA-N 174.199 2.038 0 50 AEAA in-vitro CCCCNC(=O)c1ccccc1 1634220 BAULSHLTGVOYKM-UHFFFAOYSA-N 177.247 2.217 0 50 AEAA O=C(O)c1cc2cc(F)c(F)cc2[nH]1 2386974 XBVUJSXNSDFADV-UHFFFAOYSA-N 197.140 2.144 0 50 AEAA in-vitro COc1cc(C(F)(F)F)ccc1N 2528356 LWKZYZZCYQWRTJ-UHFFFAOYSA-N 191.152 2.296 0 50 AEAA in-vitro O=C1CC[C@H]2CCCC[C@H]12 5134036 ATKSQUYIHKMKTG-SFYZADRCSA-N 138.210 2.156 0 50 AEAA C1=CC[C@H](CNC[C@@H]2CCCO2)CC1 5828627 TVIFZOAOZVZEEA-RYUDHWBXSA-N 195.306 2.111 0 50 AEAA O=Cc1ccc([C@H]2CCCCO2)o1 19089937 JNMHKOWKQBQTIA-SECBINFHSA-N 180.203 2.334 0 50 AEAA in-vitro CCCCn1ccnc1Cl 30677719 SLDYIIIPSRKUPK-UHFFFAOYSA-N 158.632 2.337 0 50 AEAA in-vitro COc1cccc2c1CCC(=O)[C@H]2C 4825950 NPLOWIQZLLWBKC-QMMMGPOBSA-N 190.242 2.314 0 50 AEAA NCC1(c2ccccc2)CCC1 9596205 AUOZFCSMXYBIQW-UHFFFAOYSA-N 161.248 2.067 0 50 AEAA in-vitro S=c1[nH]c2ccccc2[nH]1 12341568 YHMYGUUIMTVXNW-UHFFFAOYSA-N 150.206 2.225 0 50 AEAA in-vitro CC[C@@H](C)Oc1ccc(CN)cc1 19092777 VXHRYPZJJPDUDF-SECBINFHSA-N 179.263 2.323 0 50 AEAA in-vitro Oc1c(F)ccc2cccnc12 27524181 LDCRHJNNQVTBNY-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA in-vitro COC(=O)[C@H](C)c1ccc(C)cc1 33992234 FHMQHCLTSCTWHQ-SECBINFHSA-N 178.231 2.272 0 50 AEAA CC(C)[C@H](C/C=C/Cl)C(=O)O 34604334 NOPVMHYFCPFLOH-MZTFZBDOSA-N 176.643 2.486 0 50 AEAA Clc1ncc2sccc2n1 43828344 QKRVOGZPQVCVPZ-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA in-vitro CCc1ccc(F)c(O)c1 60248651 MHGSGAMJZBVTNG-UHFFFAOYSA-N 140.157 2.094 0 50 AEAA CC[n+]1cccc2ccccc21 1187529 CBMDQVNFHVUOIB-UHFFFAOYSA-N 158.224 2.147 0 50 AEAA O=CNc1ccc2ccccc2c1 1679170 AULBLBYDAHRCLF-UHFFFAOYSA-N 171.199 2.408 0 50 AEAA c1cncc([C@H]2CC3CCN2CC3)c1 3828421 YJYPZLAZNIGNRP-GFCCVEGCSA-N 188.274 2.238 0 50 AEAA in-vitro CCOC(=O)c1cccc(F)c1F 4290333 MBTGWZLPWWAHCU-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA c1ccc(OC[C@H]2CCCNC2)cc1 14631149 VLXUUHNIFYPKBG-NSHDSACASA-N 191.274 2.065 0 50 AEAA in-vitro CCC[C@@H](C)[C@@H]1NCCCS1 19925221 RTGSJOUFKVMUFN-RKDXNWHRSA-N 173.325 2.475 0 50 AEAA FC(F)(F)c1ccnc(S)c1 26460027 SFLBZVBGZANGDN-UHFFFAOYSA-N 179.166 2.389 0 50 AEAA in-vitro COc1cccc2ncsc12 45238184 MEUVJZUXJFJIQE-UHFFFAOYSA-N 165.217 2.305 0 50 AEAA Clc1ncc(CNC2CC2)s1 66322956 JOLRJHGLBXAUBI-UHFFFAOYSA-N 188.683 2.049 0 50 AEAA in-vitro O=C(O)[C@@H]1Cc2ccc(Cl)cc21 143579308 CTCLGKJXFSNVQT-MRVPVSSYSA-N 182.606 2.064 0 50 AEAA O=C1CSCc2ccccc21 138440 WXGFRIMZEZRKFH-UHFFFAOYSA-N 164.229 2.116 0 50 AEAA Cc1c(Cl)cccc1C(=O)O 403371 HXGHMCLCSPQMOR-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro Cc1cccc(OC(C)(C)C(=O)O)c1 1459377 SURFMLIOSFSAPK-UHFFFAOYSA-N 194.230 2.237 0 50 AEAA in-vitro O[C@@H](c1ccccc1)C1CC1 2015912 GOXKCYOMDINCCD-JTQLQIEISA-N 148.205 2.130 0 50 AEAA in-vitro CCCOCCc1ccccn1 5139182 ZLJMIUFTLBIOEK-UHFFFAOYSA-N 165.236 2.051 0 50 AEAA N[C@H]1CCc2ccc(Cl)cc21 8699603 RDDLLTZZPGSGPO-VIFPVBQESA-N 167.639 2.286 0 50 AEAA Cc1cc(C(=O)O)cc(C)c1F 12359262 MIKQQYBBVDHPST-UHFFFAOYSA-N 168.167 2.141 0 50 AEAA in-vitro Clc1cc2[nH]cnc2c(Cl)n1 13283647 FDXNZTUWNBRZDX-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro CC[C@H](C)Oc1ccccc1CN 19092832 XHKNZQJAMBTBKQ-VIFPVBQESA-N 179.263 2.323 0 50 AEAA in-vitro Clc1ccc2c(c1)CCO2 32192106 PEYYQHYMRUDUOH-UHFFFAOYSA-N 154.596 2.275 0 50 AEAA in-vitro Clc1cc(-c2ncc[nH]2)ccn1 39132511 CPGZPMXRPORCSW-UHFFFAOYSA-N 179.610 2.125 0 50 AEAA in-vitro O[C@@H]1[C@H]2C=C[C@@]13CCC[C@@H]1C[C@@]13C2 44143949 LYISANRVUABNRO-KNZXXDILSA-N 176.259 2.114 0 50 AEAA Nc1cc([C@@H]2C[C@H]3CC[C@H]2C3)no1 250770532 MXHKUGHWDGFEDP-BIIVOSGPSA-N 178.235 2.160 0 50 AEAA Cc1cc(C(=O)O)cc2c1NCCC2 616578659 PBVUYHOLSDGCPG-UHFFFAOYSA-N 191.230 2.051 0 50 AEAA C1=CCC2(CCCC2)CNC1 1536219820 KTPYSQKKZYJFKU-UHFFFAOYSA-N 151.253 2.096 0 50 AEAA Oc1ccc2ncsc2c1 337916 ORIIXCOYEOIFSN-UHFFFAOYSA-N 151.190 2.002 0 50 AEAA in-vitro COc1ccc2nc(SC)[nH]c2c1 365940 PWMHKUVMHMOAIF-UHFFFAOYSA-N 194.259 2.293 0 50 AEAA Sc1ccc(S)cc1 396086 WYLQRHZSKIDFEP-UHFFFAOYSA-N 142.248 2.264 0 50 AEAA in-vitro COc1cc(C)cc2[nH]ccc12 14984729 ASUCSUTXZHPUOZ-UHFFFAOYSA-N 161.204 2.485 0 50 AEAA in-vitro Brc1ccc2c(c1)CNC2 26894154 KJCXRORGYAHAAH-UHFFFAOYSA-N 198.063 2.052 0 50 AEAA in-vitro C[C@H](N)Cc1ccc2occc2c1 33978782 VKUMKUZDZWHMQU-QMMMGPOBSA-N 175.231 2.323 0 50 AEAA in-vitro O=Cc1cc2ncnc(Cl)c2s1 72338647 AIKAEOONESRENG-UHFFFAOYSA-N 198.634 2.157 0 50 AEAA in-vitro FC(F)c1[nH]ncc1Br 95829787 HWYWVZDJOQXJHH-UHFFFAOYSA-N 196.982 2.110 0 50 AEAA Cc1cccc(-c2nnco2)c1 97756685 IUKXRBAYNRAFFQ-UHFFFAOYSA-N 160.176 2.045 0 50 AEAA CCn1c(-c2ccco2)n[nH]c1=S 244818 BYOPKDTXYORKAR-UHFFFAOYSA-N 195.247 2.221 0 50 AEAA in-vitro COC(OC)[C@H](C)c1ccccc1 389504 UFOUDYPOSJJEDJ-SECBINFHSA-N 180.247 2.409 0 50 AEAA endogenous,in-man Cc1ccc(O[C@@H](C)C(=O)O)c(C)c1 1459204 IFJVJZSRAQXZEY-VIFPVBQESA-N 194.230 2.155 0 50 AEAA in-vitro CSCCC(C)C 1635617 ABIKQXWLJOURPN-UHFFFAOYSA-N 118.245 2.396 0 50 AEAA CC(C)=CCC[C@@H](C)CC(N)=O 2172901 PUGXASHPRMOMNU-SECBINFHSA-N 169.268 2.244 0 50 AEAA Cc1cc2[nH]ccc(=O)c2cc1C 2564371 IRWJBEDRUKAGBG-UHFFFAOYSA-N 173.215 2.145 0 50 AEAA in-vitro Cc1cc2ccccc2nc1N 2564413 NCZOVCDTUUZEEA-UHFFFAOYSA-N 158.204 2.125 0 50 AEAA CC(=N)CC(=O)c1ccccc1 3165011 OLWROYKZQAIZRX-UHFFFAOYSA-N 161.204 2.299 0 50 AEAA CCCc1nc(C)cc(Cl)n1 8731064 AIPSHVWZBOQGON-UHFFFAOYSA-N 170.643 2.391 0 50 AEAA in-vitro COc1ccc2cnccc2c1 16125150 XZNUJESLPUNSNO-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA in-vitro O=Cc1ccc2ncsc2c1 34464209 AVSFPLJXSHRMHM-UHFFFAOYSA-N 163.201 2.109 0 50 AEAA in-vitro CC1(C)CNC=N[C@H]1c1ccccc1 36459249 YBWCYSFSGHUFBG-NSHDSACASA-N 188.274 2.385 0 50 AEAA CC#CC1CCCC1 117713054 AYXLFXLLAIBNOX-UHFFFAOYSA-N 108.184 2.200 0 50 AEAA CC(C)O[C@H]1CC(=O)CC[C@@H]1C 725360206 GRZJKRHDBGBXGC-WPRPVWTQSA-N 170.252 2.169 0 50 AEAA CS[C@@H]1CC(=O)CC[C@H]1C 725363558 ZNFWPTVUVMAILS-HTRCEHHLSA-N 158.266 2.107 0 50 AEAA Cc1nc(-c2cccnc2)ccc1O 2356147804 PTYOCBRJFJSXIB-UHFFFAOYSA-N 186.214 2.158 0 50 AEAA CC[C@@H](Cc1ccccc1)NC(C)=O 270701 IFBDSFPIBUTERT-LBPRGKRZSA-N 191.274 2.144 0 50 AEAA O=C(O)CCSCc1ccccc1 1687362 NDBNSZKHDMXOJE-UHFFFAOYSA-N 196.271 2.395 0 50 AEAA in-vitro Nc1ccccc1[C@H](N)c1ccccc1 20272722 SJCSSVLZFASSLN-CYBMUJFWSA-N 198.269 2.317 0 50 AEAA in-vitro Nc1ccc(NC2CC2)c2ncccc12 35341843 HWDYMOWGUBQREJ-UHFFFAOYSA-N 199.257 2.391 0 50 AEAA CCN(C)[C@H](C)C(=O)c1ccccc1 37333804 LOQPFJRCXJZNQV-SNVBAGLBSA-N 191.274 2.210 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 37380572 CSLVZAGSOJLXCT-RNFRBKRXSA-N 198.168 2.153 0 50 AEAA in-vitro CNCc1ncc(Cl)cc1Cl 238332655 JNMYOHRNVWUNFK-UHFFFAOYSA-N 191.061 2.108 0 50 AEAA C[C@@H]1CC[C@H](C(=O)O)C[C@H]1C 238852888 HQZRFFDOIJVEFB-PRJMDXOYSA-N 156.225 2.143 0 50 AEAA in-vitro C1CCCC2(CCC1)OCCO2 404813 SDDZRHXHMJURQC-UHFFFAOYSA-N 170.252 2.474 0 50 AEAA CCC[C@@H](N)CCCCCC(=O)O 2105679 NRKKNXXLTISZHH-SECBINFHSA-N 187.283 2.149 0 50 AEAA biogenic FC(F)(F)c1ccc2nonc2c1 2243393 NPNSLWNYSKEJOT-UHFFFAOYSA-N 188.108 2.242 0 50 AEAA in-vitro CCCC(=O)OCCCSC 5509484 HSCZLQOPSGMKTK-UHFFFAOYSA-N 176.281 2.083 0 50 AEAA endogenous,in-man Nc1nc2c(s1)Cc1ccccc1-2 8729906 XXHWFLFMSNXBLK-UHFFFAOYSA-N 188.255 2.297 0 50 AEAA in-vitro CC[C@@H](N)c1ccc(F)c(F)c1 19968390 LWTZLRLBBSSNEN-SECBINFHSA-N 171.190 2.375 0 50 AEAA in-vitro COc1ccc([C@H]2CC[C@@H](O)C2)cc1 57488581 BHWAOTXBQXZALS-WDEREUQCSA-N 192.258 2.324 0 50 AEAA Cc1nc2c(C)cccc2o1 90400583 GLTSBRUWOZVDLL-UHFFFAOYSA-N 147.177 2.445 0 50 AEAA in-vitro Oc1cc2ccccc2o1 100380238 YHAROSAFXOQKCZ-UHFFFAOYSA-N 134.134 2.138 0 50 AEAA CCOc1nc(Cl)cs1 164914841 CZZGXKYJIZNMRK-UHFFFAOYSA-N 163.629 2.195 0 50 AEAA Nc1cccc([C@H]2CC2(F)F)c1 222440875 NVXJSDSXMMZBJA-MRVPVSSYSA-N 169.174 2.391 0 50 AEAA CC(C)C(=O)Oc1ccccc1 402171 PIZOACXKIKXRDJ-UHFFFAOYSA-N 164.204 2.248 0 50 AEAA in-vitro COc1cc(C)ccc1F 404225 MOFZLPPSEOEXNJ-UHFFFAOYSA-N 140.157 2.143 0 50 AEAA in-vitro O=Cc1cc(Cl)nc(Cl)c1 1494996 MVCMPKYZHKUBCL-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro c1ccc(-c2nnn3ccccc23)cc1 1599744 CNTOUGGARXCZSF-UHFFFAOYSA-N 195.225 2.396 0 50 AEAA CCCCC/C=C/C(=O)OC 1613340 CJBQSBZJDJHMLF-BQYQJAHWSA-N 156.225 2.296 0 50 AEAA endogenous,in-man CC(C)(C)Cl 1693576 NBRKLOOSMBRFMH-UHFFFAOYSA-N 92.569 2.024 0 50 AEAA in-vitro Cc1ccc(C)c2sc(N)nc12 2455741 FHUBACQXVCSGNR-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA in-vitro Cc1[nH]c2cc(C(=O)O)ccc2c1C 4770569 UDPOIMGOHQYJEE-UHFFFAOYSA-N 189.214 2.483 0 50 AEAA in-vitro Cc1ccccc1CC(C)(C)N 6071871 HIPCYWMUINHLFM-UHFFFAOYSA-N 163.264 2.275 0 50 AEAA in-vitro C1CCN[C@H](CN2CCCCC2)CC1 39706224 DHZOWGHJJJZOSM-LBPRGKRZSA-N 196.338 2.005 0 50 AEAA in-vitro O[C@@H](c1ccccc1F)C(F)(F)F 43367931 PTVUXYXOBKWMNP-ZETCQYMHSA-N 194.127 2.421 0 50 AEAA in-vitro Cc1cc(Cl)n2ccnc2c1 89202379 NTWNHFNOCJBFAE-UHFFFAOYSA-N 166.611 2.296 0 50 AEAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](N)C2 100021157 MDFWXZBEVCOVIO-NRPADANISA-N 153.269 2.160 0 50 AEAA in-vitro O=[S@@](O)c1cc2ccccc2o1 140235310 NEYNTOLNQXXOAT-UHFFFAOYSA-N 182.200 2.013 0 50 AEAA NCc1cc(F)cc2ccccc12 148398759 SYBXLYOPVGCZIP-UHFFFAOYSA-N 175.206 2.438 0 50 AEAA in-vitro CCCc1ccc(C(=O)OC)cc1N 165730186 JZGSGJLCZIOPPX-UHFFFAOYSA-N 193.246 2.008 0 50 AEAA COc1ccc(C(F)(F)F)nc1F 238355101 CUANEBKWCYFANB-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CC(C)N(C(C)C)[C@H]1CC[C@@H](C)NC1 669382235 JKSAATCXUDHZEM-NEPJUHHUSA-N 198.354 2.246 0 50 AEAA CCC[C@H](N)[C@]1(O)CCC[C@H](C)C1 958527918 IPQOXRPEZFIUNN-DCAQKATOSA-N 185.311 2.055 0 50 AEAA Fc1cc(F)cc(F)c1 164868 JXUKFFRPLNTYIV-UHFFFAOYSA-N 132.084 2.104 0 50 AEAA in-vitro C[C@H](C(=O)O)C1CCCCC1 409765 VRLUSLNMNQAPOH-ZETCQYMHSA-N 156.225 2.287 0 50 AEAA in-vitro CCCCCCON=O 37625984 SGRWGISGVDVSJV-UHFFFAOYSA-N 131.175 2.265 0 50 AEAA in-vitro O[C@@H]1[C@H]2C=C[C@@]13CCC[C@H]1C[C@]13C2 44143952 LYISANRVUABNRO-HHHUOAJASA-N 176.259 2.114 0 50 AEAA C[C@H](N)Cc1ccc2[nH]ccc2c1 44410162 AULGMISRJWGTBA-QMMMGPOBSA-N 174.247 2.058 0 50 AEAA in-vitro O=C1C[C@@H]2CC[C@@H]3CC[C@H]1[C@H]23 71786030 XEVIFVDDUHEJAP-JIOCBJNQSA-N 150.221 2.012 0 50 AEAA FC(F)(F)c1ccnnc1Cl 201353708 JHLNYYAILLQDCR-UHFFFAOYSA-N 182.532 2.149 0 50 AEAA C[C@@H]1CCO[C@H]([C@@H]2CC=CCC2)O1 216278640 ZDSGJKVTZYQEGZ-MXWKQRLJSA-N 182.263 2.494 0 50 AEAA CCC[C@@H]1CCC(=O)C[C@H]1OC 725362847 VOAHJSQAIBLKER-PSASIEDQSA-N 170.252 2.171 0 50 AEAA CCOP(=O)(OCC)OCC 1641077 DQWPFSLDHJDLRL-UHFFFAOYSA-N 182.156 2.204 0 50 AEAA in-vivo CC(=O)OC(=C(F)F)C(F)(F)F 2525508 WNCIZRLPJSFMAU-UHFFFAOYSA-N 190.067 2.220 0 50 AEAA CCc1ccc([C@H](C)N)cc1 2768243 AMXXYSXDJUIPMZ-QMMMGPOBSA-N 149.237 2.269 0 50 AEAA in-vitro Fc1ccc2ccccc2n1 6118219 NLEPLDKPYLYCSY-UHFFFAOYSA-N 147.152 2.374 0 50 AEAA in-vitro CCCC[C@@H]1NCCCS1 19925228 XUDPUKHCVOHLJF-MRVPVSSYSA-N 159.298 2.229 0 50 AEAA Cc1ccc2c(C[C@H](C)N)c[nH]c2c1 20269434 ZXBLNWCKQUBOJA-VIFPVBQESA-N 188.274 2.366 0 50 AEAA CCCc1ccc(C(=O)OC)cc1 39318782 RXFJHVNBEFFCJX-UHFFFAOYSA-N 178.231 2.426 0 50 AEAA CCc1cc(C)cc(C(=O)O)c1 40571426 HMYMBGCKYVFVIW-UHFFFAOYSA-N 164.204 2.256 0 50 AEAA CC1=C(C)C[C@@]2(C)C(=O)N[C@]2(C)C1 45027691 OVRSONSDBLNKJJ-WDEREUQCSA-N 179.263 2.011 0 50 AEAA CCCCCc1ncc[nH]1 60148633 CHZUJMWAUOTJFG-UHFFFAOYSA-N 138.214 2.142 0 50 AEAA O=C1CCC[C@@H](c2ccncc2)C1 77265763 METNHIXEVWGHGN-SNVBAGLBSA-N 175.231 2.308 0 50 AEAA c1ccc([C@H]2C[C@@H]3CCNC[C@H]23)cc1 238042648 YWSXOSUUMITXOG-XQQFMLRXSA-N 187.286 2.400 0 50 AEAA Oc1cc2c(Cl)ncnc2cc1F 238724287 IRAJYMJJKHATOS-UHFFFAOYSA-N 198.584 2.128 0 50 AEAA Nc1cc(O)c2ccsc2c1 601014766 DBDRPDMGMJCVDW-UHFFFAOYSA-N 165.217 2.189 0 50 AEAA COc1ccccc1CCCC(=O)O 404955 DEOJMVLFGSPFIZ-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro C[C@H]1CC(=O)c2cc(F)ccc2O1 2522738 RPAIBTVEPAACRP-LURJTMIESA-N 180.178 2.179 0 50 AEAA in-vitro CC(C)(C)c1cc(N)c(C(=O)O)s1 2570446 BJAABFBOAFWTKX-UHFFFAOYSA-N 199.275 2.326 0 50 AEAA CC(C)c1ccc(OCCN)cc1 4227443 KVKDLNXBRZGHPE-UHFFFAOYSA-N 179.263 2.148 0 50 AEAA in-vitro CCn1c(C(C)C)n[nH]c1=S 6519940 COUIQWQZEOIERG-UHFFFAOYSA-N 171.269 2.084 0 50 AEAA in-vitro Cc1cccc(NC[C@H]2CCCN2)c1 6658190 LOASAKNWORVZHX-GFCCVEGCSA-N 190.290 2.159 0 50 AEAA in-vitro FC(F)(F)c1cccnc1 8294933 JTZSFNHHVULOGJ-UHFFFAOYSA-N 147.099 2.100 0 50 AEAA in-vitro CCNCc1ccc(CC)cc1 8337958 QBYGBJWEJFPUOV-UHFFFAOYSA-N 163.264 2.359 0 50 AEAA O=Cc1ccc(F)c2ccoc12 39089061 MBVFRSJFKMJRHA-UHFFFAOYSA-N 164.135 2.384 0 50 AEAA in-vitro Nc1cc2ccccc2s1 39242015 VJYJBBMMLIDJEF-UHFFFAOYSA-N 149.218 2.484 0 50 AEAA in-vitro Nc1ccc2c(Cl)ccnc2c1 71789976 MSZRIERONARWCX-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA in-vitro CCN(CC)[C@@H]1CC(=O)CCC1(C)C 725360156 IIKMTMXXBOKXAU-LLVKDONJSA-N 197.322 2.476 0 50 AEAA C[C@H]1C[C@H](O)CC(C)(C)C1 1672943 BRRVXFOKWJKTGG-YUMQZZPRSA-N 142.242 2.194 0 50 AEAA endogenous,in-man Nc1c2c(nc3ccccc13)CCC2 4257702 GYSCQDBTSDBCGY-UHFFFAOYSA-N 184.242 2.306 0 50 AEAA in-vitro CC1(C)C(=O)CCc2ccccc21 4530524 XHMBPLVWLSVQGQ-UHFFFAOYSA-N 174.243 2.480 0 50 AEAA FC(F)(F)c1n[nH]c2c1CCCC2 5592204 KTULFINKQNWXNY-UHFFFAOYSA-N 190.168 2.307 0 50 AEAA FC1(F)CC[C@]1(F)Cl 8100904 ZZQYDYODFHABLC-GSVOUGTGSA-N 144.523 2.320 0 50 AEAA in-vitro CC[C@H]1CCCCN1CCNC(C)C 32445528 DFHGLJRVGDKWJM-LBPRGKRZSA-N 198.354 2.249 0 50 AEAA in-vitro CCCCS[C@H](C)CCN 32919817 MJOKXMNJUVAMMB-MRVPVSSYSA-N 161.314 2.257 0 50 AEAA Fc1cc(S)cc(F)c1F 36533050 WJOBILWIHXXCAH-UHFFFAOYSA-N 164.151 2.393 0 50 AEAA CC(C)(C)NCCOc1ccccc1 37856717 IJVHFVOLBAJKKY-UHFFFAOYSA-N 193.290 2.454 0 50 AEAA C[C@@H](N)c1ccc(C(F)(F)F)cn1 95755921 BOHFCACEJMSLFB-RXMQYKEDSA-N 190.168 2.120 0 50 AEAA CCCn1nccc1-c1ccncc1 230443816 QVKPQFSAGDVMDU-UHFFFAOYSA-N 187.246 2.355 0 50 AEAA in-vitro CCC(=O)N(C)[C@H](C)c1cccnc1 231378690 AMGJVVPQEJLGFD-SECBINFHSA-N 192.262 2.011 0 50 AEAA CCOC(=O)c1ccc(OCC)cc1 1598332 HRAQMGWTPNOILP-UHFFFAOYSA-N 194.230 2.262 0 50 AEAA in-man Nc1cc(F)cc(C(F)(F)F)c1N 2243185 HGBKWCAURJPXQP-UHFFFAOYSA-N 194.131 2.009 0 50 AEAA in-vitro CC(C)(C)OC(=O)NCc1ccco1 6645970 RRUDWSJNJRPUAG-UHFFFAOYSA-N 197.234 2.304 0 50 AEAA in-vitro CCCc1ccncc1 8294967 JAWZAONCXMJLFT-UHFFFAOYSA-N 121.183 2.034 0 50 AEAA O[C@@H](Cc1ccccn1)c1ccccc1 13282579 NPVKVVBMSCQGAS-ZDUSSCGKSA-N 199.253 2.358 0 50 AEAA in-vitro O=Cc1c(Cl)ccnc1Cl 14008090 GWBHJHIZHNTJLA-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA in-vitro CCc1ccc2c(c1)C(=O)CC2 19727008 MRTMDDLHIMPTEU-UHFFFAOYSA-N 160.216 2.378 0 50 AEAA in-vitro CC1(C)COc2cc(C(=O)O)ccc21 115051411 CFFQHLOQMRIHTJ-UHFFFAOYSA-N 192.214 2.055 0 50 AEAA CCOc1ccc([C@@H](C)N)cc1 295638 LQISONQSSGPXMA-MRVPVSSYSA-N 165.236 2.105 0 50 AEAA in-vitro CC[C@H](O)C1CCCCC1 1615759 JVTXOMXEPFDMHB-VIFPVBQESA-N 142.242 2.338 0 50 AEAA O=C1CC[C@@H](c2ccccc2)CCO1 25724058 BCVOCJHUBCSGHB-LLVKDONJSA-N 190.242 2.497 0 50 AEAA CCOC(=O)c1sccc1C 35101582 UZTZDXILWKKQRB-UHFFFAOYSA-N 170.233 2.233 0 50 AEAA O=C(O)[C@H]1CCc2ccc(Cl)cc21 39206432 XMJXQAGIYOQVSP-QMMMGPOBSA-N 196.633 2.454 0 50 AEAA in-vitro O=C(O)c1cc(-c2ccccc2)ccn1 2599004 VSKRUAKMKGOMBG-UHFFFAOYSA-N 199.209 2.447 0 50 AEAA in-vitro O[C@@H]1CCSc2ccccc21 5845567 FWVSZXYNCFXKRT-MRVPVSSYSA-N 166.245 2.216 0 50 AEAA in-vitro CCCNCCOc1ccccc1 20361246 FBRGWNDXBBWEHK-UHFFFAOYSA-N 179.263 2.065 0 50 AEAA COc1cc(F)c(C(F)(F)F)cn1 238344894 LYHBVACCGOBEJF-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA COc1ccc2c(c1C)C(=O)CC2 238397360 NDURQBPOPGKULU-UHFFFAOYSA-N 176.215 2.133 0 50 AEAA C[C@H]1[C@@H](C)[C@@H]2[C@H]3[C@H]4[C@H]3[C@@H]3[C@@H]2[C@H]3[C@@H]41 253591123 ODDRYXVTFQWSIN-GZSRWFMOSA-N 160.260 2.256 0 50 AEAA O=Cc1cccc(C2CC2)c1O 1772820775 BJIFLIGOKXQCEP-UHFFFAOYSA-N 162.188 2.082 0 50 AEAA NNc1cccc(Cl)c1Cl 85235 HPIALSXRVQRGMK-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vitro OCc1ccc(C(F)(F)F)cc1 166036 MOOUWXDQAUXZRG-UHFFFAOYSA-N 176.137 2.198 0 50 AEAA in-vitro CC(C)c1ccccc1N 2031561 YKOLZVXSPGIIBJ-UHFFFAOYSA-N 135.210 2.392 0 50 AEAA Oc1c(F)cccc1Cl 2382268 QIAQIYQASAWZPP-UHFFFAOYSA-N 146.548 2.185 0 50 AEAA in-vitro Nc1c(Cl)cc(C=O)cc1Cl 34307429 LDCXVGKWQBEJRH-UHFFFAOYSA-N 190.029 2.388 0 50 AEAA in-vitro CCOC(=O)CCc1ccsc1 39168657 XOBJEKYNLKUWMA-UHFFFAOYSA-N 184.260 2.244 0 50 AEAA O=C1C[C@@H]2CC[C@H]3CC[C@H]1[C@@H]32 71785804 XEVIFVDDUHEJAP-OORONAJNSA-N 150.221 2.012 0 50 AEAA C[C@H]1C[C@@H](N)CCC1(C)C 140551510 IGBKZYUCPMYPJU-YUMQZZPRSA-N 141.258 2.160 0 50 AEAA O=c1cccc(-c2ccc(O)cc2)o1 294837 YNWLZPMCRKUADT-UHFFFAOYSA-N 188.182 2.012 0 50 AEAA Oc1c(F)c(F)c(F)c(F)c1F 1583742 XBNGYFFABRKICK-UHFFFAOYSA-N 184.063 2.088 0 50 AEAA in-vitro CC[C@H](C)[C@@H](C(=O)O)n1cccc1 12404605 PKQHKIWRQMZUHQ-IUCAKERBSA-N 181.235 2.160 0 50 AEAA in-vitro Fc1ccc(S[C@H]2CCNC2)cc1 51783963 ZDMRCFVGYKMWGE-JTQLQIEISA-N 197.278 2.280 0 50 AEAA CC(C)(C)Oc1ccnc(Cl)n1 51848914 PZFBNKHDNDRSQO-UHFFFAOYSA-N 186.642 2.307 0 50 AEAA in-vitro C/C(F)=C/C(F)(F)F 64370168 VSPVOSOCAZPIJQ-IHWYPQMZSA-N 128.068 2.422 0 50 AEAA in-vitro N[C@@H]1CCC[C@@H]2CCCC[C@@H]21 110246710 RCURQHDMKQNLQF-LPEHRKFASA-N 153.269 2.304 0 50 AEAA in-vitro CO[C@@H]1Cc2ccccc2N[C@H]1C 242750320 ZLLKJTICCVIFQN-GZMMTYOYSA-N 177.247 2.058 0 50 AEAA CC1(C)CCc2nnc(C3CC3)n2C1 952992403 MERIWTDVZSXQEB-UHFFFAOYSA-N 191.278 2.128 0 50 AEAA CCC[n+]1ccn2c(C)ccc2c1C 270711 PCYYAFSWXLARQX-UHFFFAOYSA-N 189.282 2.254 0 50 AEAA O=C1CCCCCCCC[C@H]1O 391640 DFGQDTZCEYGOTO-SECBINFHSA-N 170.252 2.051 0 50 AEAA OCCSc1ccc(Cl)cc1 1758966 HHIWVLZQIJUIPJ-UHFFFAOYSA-N 188.679 2.424 0 50 AEAA in-vitro CCCc1ccc(O)cc1O 5649540 DJDHQJFHXLBJNF-UHFFFAOYSA-N 152.193 2.050 0 50 AEAA in-vitro CC(C)CC1(CN)CCC1 19091837 ZHRQQVCBZULLAE-UHFFFAOYSA-N 141.258 2.162 0 50 AEAA in-vitro N[C@@H]1C[C@@H]1c1cccc(Cl)c1 21989371 BXWIHRPPNLMSME-RKDXNWHRSA-N 167.639 2.155 0 50 AEAA in-vitro NC[C@H]1CCC[C@H](C(F)(F)F)C1 72283251 WCQDDUFZBFJYIO-BQBZGAKWSA-N 181.201 2.314 0 50 AEAA in-vitro COc1ccc2c(c1)C[C@H](C)C[C@H]2N 213159431 HZBRKEKYDYMVGS-QPUJVOFHSA-N 191.274 2.277 0 50 AEAA C1[C@@H]2[C@H]3[C@@H]4C[C@H]4[C@@H]4[C@@H]5C[C@H]5[C@@H]([C@H]12)[C@@H]34 253588867 WXIRUUWLUXCNHW-JIRNLBTOSA-N 172.271 2.400 0 50 AEAA O=C(O)[C@@H]1[C@@H]2CC[C@@]1(c1ccco1)C2 950757251 LYWKPQUHILRBEF-HDBBIHSSSA-N 192.214 2.032 0 50 AEAA Cc1cc(C)c(NC(N)=O)c(C)c1 70317 CTXZGDFFAGQHGE-UHFFFAOYSA-N 178.235 2.102 0 50 AEAA CCCC[C@@H](CC)C(=O)O 1849774 OBETXYAYXDNJHR-SSDOTTSWSA-N 144.214 2.287 0 50 AEAA endogenous,in-man O=Cc1cc(Cl)ccc1F 2243374 WDTUCEMLUHTMCB-UHFFFAOYSA-N 158.559 2.292 0 50 AEAA in-vitro Oc1nc(Cl)nc2cc(F)ccc12 26899541 YRUBIFAMCRFPPC-UHFFFAOYSA-N 198.584 2.128 0 50 AEAA Nc1ccc(F)cc1OC(F)(F)F 34295779 QFDKCJQODJFZID-UHFFFAOYSA-N 195.115 2.307 0 50 AEAA Cc1ccccc1-c1cc(CO)on1 58520806 BQNUCDAEKSZWEE-UHFFFAOYSA-N 189.214 2.142 0 50 AEAA in-vitro Cc1cc(Cl)c(O)cc1F 225391340 ZGLIMOXKGUPYET-UHFFFAOYSA-N 160.575 2.493 0 50 AEAA in-vitro CCOc1ccc(CCC(=O)O)cc1 129386 ZDSHOEQSCJOGCK-UHFFFAOYSA-N 194.230 2.103 0 50 AEAA in-vitro CCCN(CCO)[C@@H]1CCC[C@H](C)C1 280555 NBSZUZVRSOMROT-NWDGAFQWSA-N 199.338 2.269 0 50 AEAA CCCCCOC(=O)CC 1586315 TWSRVQVEYJNFKQ-UHFFFAOYSA-N 144.214 2.130 0 50 AEAA endogenous,in-man CCCCNCc1ccco1 1632729 FTACOWCYJXGWAM-UHFFFAOYSA-N 153.225 2.169 0 50 AEAA in-vitro C[C@H]1C[C@H]1c1ccncc1 8701090 PNZKSTJEQXQXGJ-IONNQARKSA-N 133.194 2.205 0 50 AEAA O=C(O)[C@@H]1[C@H]2C=CCCCC[C@@H]12 18068314 IVLLSPWXSARWTH-DJLDLDEBSA-N 166.220 2.063 0 50 AEAA CCC[C@H](C)[C@H]1NCCCS1 19925226 RTGSJOUFKVMUFN-IUCAKERBSA-N 173.325 2.475 0 50 AEAA COc1cc(F)c(S)cc1F 36533103 NUWWSMJPZKAPSD-UHFFFAOYSA-N 176.187 2.262 0 50 AEAA CSc1nc2ccc(C)nc2o1 40450067 WGHAGNLSJPJJSD-UHFFFAOYSA-N 180.232 2.253 0 50 AEAA [C-]#[N+]c1ccc(C(=O)OC)cc1 95697939 CFMGUIWIJXYCCS-UHFFFAOYSA-N 161.160 2.024 0 50 AEAA CCCC[C@H]1CC(=O)C[C@@H]1CC(=O)O 113148331 HMWRWCNKEHWSKJ-DTWKUNHWSA-N 198.262 2.247 0 50 AEAA Oc1ccc2oc(Cl)nc2c1 212411784 GSQOGGPHRHQUTA-UHFFFAOYSA-N 169.567 2.187 0 50 AEAA O[C@H]1CC[C@@H](C(F)(F)F)CC1 238694402 VJUJYNJEPPWWHS-IZLXSQMJSA-N 168.158 2.100 0 50 AEAA CCC/C=C/COC(=O)CC 2004617 LPWKTEHEFDVAQS-VOTSOKGWSA-N 156.225 2.296 0 50 AEAA endogenous,in-man CCc1ccc(OC)c(OC)c1 2567866 NEBQMYHKOREVAL-UHFFFAOYSA-N 166.220 2.266 0 50 AEAA endogenous,in-man CC[C@H](C)Oc1ccccc1N 8702402 RDWZXAYXEUNBBW-QMMMGPOBSA-N 165.236 2.446 0 50 AEAA in-vitro CCc1nc(C)cc(Cl)n1 8731059 UXHUHCFLWOQURB-UHFFFAOYSA-N 156.616 2.001 0 50 AEAA in-vitro CCCn1cc(Br)cn1 22688852 AHMASWNKUPTGAT-UHFFFAOYSA-N 189.056 2.056 0 50 AEAA in-vitro COc1cnc(Cl)c2[nH]ccc12 34853385 DDGRTUWDSZHBCJ-UHFFFAOYSA-N 182.610 2.225 0 50 AEAA in-vitro CC(C)n1nc(C(C)(C)C)cc1N 35287379 LKVWGCCYXJIDKG-UHFFFAOYSA-N 181.283 2.344 0 50 AEAA in-vitro Nc1ccc2c(c1)[C@@H]1C[C@@H]3[C@H]2[C@@H]31 247692154 WYFZPGGLEUCMFR-ZRUFSTJUSA-N 157.216 2.099 0 50 AEAA Cc1cc(F)cc(F)c1/C=C/C(=O)O 263623212 FQWGQZLYYLQARC-NSCUHMNNSA-N 198.168 2.371 0 50 AEAA Cc1cccc(NC(=O)N(C)C)c1 69786 JUMFQCKSVYYQJC-UHFFFAOYSA-N 178.235 2.089 0 50 AEAA O=c1cc(Cl)c2ccccc2o1 254537 RKEYJFRSDLEQIE-UHFFFAOYSA-N 180.590 2.446 0 50 AEAA biogenic Cc1ccc(O)c2c1NCCC2 436648 MGYBDUXEMCOXRR-UHFFFAOYSA-N 163.220 2.059 0 50 AEAA NCCCCCCCCCCO 2389629 SWVSKCPPMNGBGL-UHFFFAOYSA-N 173.300 2.058 0 50 AEAA in-vitro C[C@]1(c2ccccc2)NCCS1 71785231 XJJXLHLQVUIRFW-JTQLQIEISA-N 179.288 2.196 0 50 AEAA Cc1ccc2c(c1)[C@@H](N)CCCN2 82049887 WNNHJSGKIIPCBS-JTQLQIEISA-N 176.263 2.201 0 50 AEAA OCc1ccc2cnc(Cl)cc2c1 95616427 VCJLIOJYCJBUBJ-UHFFFAOYSA-N 193.633 2.381 0 50 AEAA in-vitro Clc1cccc([C@H]2CO2)c1 2568178 YVMKRPGFBQGEBF-MRVPVSSYSA-N 154.596 2.411 0 50 AEAA in-vitro CCCNCc1ccc(OC)cc1 6380486 NCOFJPJEQIGDEV-UHFFFAOYSA-N 179.263 2.195 0 50 AEAA CCCOc1cccc(O)c1 32005690 YYMPIPSWQOGUME-UHFFFAOYSA-N 152.193 2.181 0 50 AEAA in-vitro Cc1ccc2nc(C(=O)O)sc2c1 45238169 OIWCTIAIDPNAOO-UHFFFAOYSA-N 193.227 2.303 0 50 AEAA in-vitro O=C1Cc2ccc(Cl)cc2C1 49588554 MMMPPHUZDOMQDG-UHFFFAOYSA-N 166.607 2.008 0 50 AEAA in-vitro FC(F)(F)Sc1ncc[nH]1 196360118 HJRISCWNAYRPCT-UHFFFAOYSA-N 168.143 2.022 0 50 AEAA CC1(C)c2ccccc2C[C@H]1C(=O)O 221305400 PEGRAPNVBPZBKU-JTQLQIEISA-N 190.242 2.221 0 50 AEAA O=C(O)c1cc2c([nH]1)[C@H]1CC[C@H]2C1 223266645 RUMFVVFGSCLRGD-WDSKDSINSA-N 177.203 2.078 0 50 AEAA C=Cc1c(OC)cc(C=O)cc1OC 263625009 VZXGZZBVHDSQKN-UHFFFAOYSA-N 192.214 2.159 0 50 AEAA CC(C)N[C@H]1CCCc2[nH]ccc21 307438829 MSZOZAMPJBUPQK-NSHDSACASA-N 178.279 2.390 0 50 AEAA Cc1cc(Cl)ccc1NC(N)=O 160907 MPBYIGCMFBGXSZ-UHFFFAOYSA-N 184.626 2.139 0 50 AEAA CCC(=O)Nc1ccc(C)cc1 400034 XWSRKIHDBLVVQU-UHFFFAOYSA-N 163.220 2.344 0 50 AEAA Fc1ccc(F)c(F)c1F 404463 SOZFIIXUNAKEJP-UHFFFAOYSA-N 150.074 2.243 0 50 AEAA in-vitro CCCC[C@@H](C)[C@H](C)O 1598497 SZERMVMTUUAYML-SFYZADRCSA-N 130.231 2.194 0 50 AEAA in-vitro Clc1nccc(N2CCCCC2)n1 1729547 KYWPHKLNTWDUPZ-UHFFFAOYSA-N 197.669 2.120 0 50 AEAA in-vitro C1=C[C@H]2C[C@@H]1CN2Cc1ccccc1 2556249 LXICLGVNNWLLTE-OLZOCXBDSA-N 185.270 2.447 0 50 AEAA C[C@H]1C[C@H]1c1ccc(C=O)o1 4218681 VBFPNYFEWORKHF-POYBYMJQSA-N 150.177 2.216 0 50 AEAA in-vitro CCCCCCN1CCCC1=O 5511648 BAWUFGWWCWMUNU-UHFFFAOYSA-N 169.268 2.189 0 50 AEAA Cc1ccc2[nH]cc(C(=O)O)c2c1 20269196 TZNAHYKFVSHGDA-UHFFFAOYSA-N 175.187 2.175 0 50 AEAA in-vitro Fc1cccc(-n2cccn2)c1 30677841 ORJIQZLXMZCUKC-UHFFFAOYSA-N 162.167 2.011 0 50 AEAA in-vitro Cc1ccccc1-c1cnccn1 34604289 LPBGXCVUYBNYLT-UHFFFAOYSA-N 170.215 2.452 0 50 AEAA CCCc1ccc(O)c(C=O)c1 39277427 CECMKFMRWXFCND-UHFFFAOYSA-N 164.204 2.157 0 50 AEAA Brc1cncnc1C1CC1 72193315 AJHZEZBUHSHXIR-UHFFFAOYSA-N 199.051 2.117 0 50 AEAA in-vitro COc1ccc2c(c1)c(Cl)nn2C 95930318 NHDJJXRJCZFDSG-UHFFFAOYSA-N 196.637 2.235 0 50 AEAA CCCC[C@H]1CC(=O)C[C@H]1CC(=O)O 113148334 HMWRWCNKEHWSKJ-IUCAKERBSA-N 198.262 2.247 0 50 AEAA O=C(Nc1ccc(F)cc1)C1CC1 110009 NLCQIPMGECDKHZ-UHFFFAOYSA-N 179.194 2.174 0 50 AEAA CNc1ccc(F)cc1F 167002 RPGDVPAENGWKAO-UHFFFAOYSA-N 143.136 2.007 0 50 AEAA in-vitro CCCC[n+]1cccc(C)c1 2382608 DADKKHHMGSWSPH-UHFFFAOYSA-N 150.245 2.083 0 50 AEAA in-vitro CN(C)Cc1c[nH]c2cccc(F)c12 2572394 GPYAFVBWLYCAMD-UHFFFAOYSA-N 192.237 2.369 0 50 AEAA in-vitro Cc1cc(C)nc(C)c1 15858174 BWZVCCNYKMEVEX-UHFFFAOYSA-N 121.183 2.007 0 50 AEAA in-vitro Clc1nsnc1-c1cccnc1 19738646 CMPNWGQBNRHIQZ-UHFFFAOYSA-N 197.650 2.254 0 50 AEAA in-vitro Cc1cc(-c2ccccc2C)nc(N)n1 32587057 WSBORGIDAXSKPF-UHFFFAOYSA-N 199.257 2.343 0 50 AEAA CC(C)(C)c1cc(CN)co1 49581127 WMURNAVQLKVHGG-UHFFFAOYSA-N 153.225 2.036 0 50 AEAA in-vitro CC(C)n1nccc1Br 67425110 OJWILTQCUWTJSI-UHFFFAOYSA-N 189.056 2.227 0 50 AEAA in-vitro O=C(O)/C=C/c1cccc(Cl)c1 151413 FFKGOJWPSXRALK-SNAWJCMRSA-N 182.606 2.438 0 50 AEAA biogenic,in-vitro COc1cccc(Cl)c1F 2382264 CVFVXCYDOOGQCJ-UHFFFAOYSA-N 160.575 2.488 0 50 AEAA in-vitro CCCCN(N)c1ccccc1 2518349 VKXUWCNLFZXHEF-UHFFFAOYSA-N 164.252 2.167 0 50 AEAA in-vitro C[C@@H]1C[C@H]2[C@@H](C[C@H]1O)C2(C)C 34582485 WHXOMZVLSNHION-BZNPZCIMSA-N 154.253 2.049 0 50 AEAA CC(C)c1nnc(Cl)s1 67425274 CCWKZPWTLDVATD-UHFFFAOYSA-N 162.645 2.315 0 50 AEAA in-vitro O=C1CC[C@@H]1c1ccccc1 68575728 BJFZFQHWYGJPQD-SECBINFHSA-N 146.189 2.133 0 50 AEAA in-vitro O=c1[nH]ccc(C(F)(F)F)c1Cl 95627776 ZZFPCFLEFFDVII-UHFFFAOYSA-N 197.543 2.047 0 50 AEAA Cn1ccnc1-c1cccc(F)c1 169975557 NIXNARPFSQTEBE-UHFFFAOYSA-N 176.194 2.226 0 50 AEAA CCOC(=O)c1c[nH]cc1C(C)(C)C 230503584 QOWMHAAZUHQOHP-UHFFFAOYSA-N 195.262 2.489 0 50 AEAA c1ccc(-c2ccno2)cc1 158748 BXQDLEHCXQQSCH-UHFFFAOYSA-N 145.161 2.342 0 50 AEAA in-vitro CC[C@@](C)(C(=O)NC)c1ccccc1 393431 GAMKJWWXXOWQKA-GFCCVEGCSA-N 191.274 2.100 0 50 AEAA c1ccc2c(c1)NCCS2 1436106 YBBLSBDJIKMXNQ-UHFFFAOYSA-N 151.234 2.204 0 50 AEAA in-vitro O=C1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 2270586 OMIDXVJKZCPKEI-BZNPZCIMSA-N 150.221 2.012 0 50 AEAA O=Cc1ccc(OCCCF)cc1 2576741 BTUBWANWQSVITR-UHFFFAOYSA-N 182.194 2.238 0 50 AEAA O=Cc1ccc(C(F)(F)F)o1 5177782 KLVCIHFXPHKSPD-UHFFFAOYSA-N 164.082 2.111 0 50 AEAA in-vitro CCCC1=NCCCS1 5523539 HMEGFPYZTQOLFY-UHFFFAOYSA-N 143.255 2.322 0 50 AEAA Cc1ccc([S@](=O)O)cc1Cl 12408817 KFVGMBKIBJRFLD-UHFFFAOYSA-N 190.651 2.229 0 50 AEAA C[C@H](N)c1ccc(F)c(Cl)c1 20078289 QHARBBFZGIDKLK-YFKPBYRVSA-N 173.618 2.499 0 50 AEAA in-vitro CC/C=C/C(F)(F)C(=O)OCC 72265764 UZHFCFVURUPARR-AATRIKPKSA-N 178.178 2.151 0 50 AEAA O=C1CCC[C@H](C(F)F)C1 219197376 AOXSKWSBHVVGMI-YFKPBYRVSA-N 148.152 2.011 0 50 AEAA N[C@H]1CC[C@@H](NC2CCCCC2)CC1 238689395 SUIMPNRFEURFIJ-UMSPYCQHSA-N 196.338 2.179 0 50 AEAA CO[C@H]1Cc2ccccc2N[C@@H]1C 242750321 ZLLKJTICCVIFQN-KCJUWKMLSA-N 177.247 2.058 0 50 AEAA C[C@@H]1[C@@H](NC(=O)C2CC2)CCC[C@H]1C 251796974 LUEJDEYBDKXERR-YWVKMMECSA-N 195.306 2.337 0 50 AEAA C[C@@H]1C2[C@@H]3[C@@H]4C([C@H]5[C@@H]2[C@@H]5[C@@H]43)[C@@H]1C 253591116 ODDRYXVTFQWSIN-CDFUKCQSSA-N 160.260 2.256 0 50 AEAA CC(C)O[C@@H]1CC(=O)CC[C@@H]1C 725360204 GRZJKRHDBGBXGC-WCBMZHEXSA-N 170.252 2.169 0 50 AEAA CC[C@@H](N)C1(O)CCC(C)(C)CC1 958528326 MYTHYQCTUNGUOL-SECBINFHSA-N 185.311 2.055 0 50 AEAA Fc1ccc(-c2cnco2)cc1 165060 OISYVFVUDOSQRB-UHFFFAOYSA-N 163.151 2.481 0 50 AEAA N[C@H](c1ccccc1)c1ccco1 307335 PUJSAEOHZQWRLE-LLVKDONJSA-N 173.215 2.328 0 50 AEAA in-vitro CC1(C)[C@@H]2C[C@H]1CCC2=O 1721659 XZFDKWMYCUEKSS-RNFRBKRXSA-N 138.210 2.012 0 50 AEAA biogenic,in-vitro COc1ccc(CCCCO)c(C)c1 3132648 HUWKLEVASHAQJH-UHFFFAOYSA-N 194.274 2.319 0 50 AEAA CCCOc1ccccc1[C@@H](C)N 19092166 YMYIRGXYTSENMW-SECBINFHSA-N 179.263 2.495 0 50 AEAA in-vitro COc1ccc2ccoc2c1 33822813 ASYKSLFXWMWVIU-UHFFFAOYSA-N 148.161 2.441 0 50 AEAA in-vitro OCCc1ccc(Cl)cc1F 83141822 YQDFGTHQEZIQHI-UHFFFAOYSA-N 174.602 2.014 0 50 AEAA CCOc1cccc(OCC)c1C=O 145750068 CUUREIYEOSIMDQ-UHFFFAOYSA-N 194.230 2.297 0 50 AEAA C=C[CH-]c1ccccc1 149718202 HBRBWFGQZXFDDU-UHFFFAOYSA-N 117.171 2.425 0 50 AEAA COC[C@@H](CN)c1ccc(Cl)cc1 160765487 VBVWPVNCCBHELE-SECBINFHSA-N 199.681 2.029 0 50 AEAA Cc1cncc(Cl)c1[C@H](C)O 212503321 NGZIWFXKFPLGIH-LURJTMIESA-N 171.627 2.097 0 50 AEAA Cc1ccc2cccnc2c1CO 958528008 LVBRWDFMDJNULI-UHFFFAOYSA-N 173.215 2.036 0 50 AEAA C[C@H]1C[C@H](c2nc(N)cs2)CCO1 2490130 NBHODAAVXPBHNK-NKWVEPMBSA-N 198.291 2.008 0 50 AEAA O=C(O)[C@@H]1CCC[C@H](C(F)(F)F)C1 12506725 CJMWFGSSEGRSHR-RITPCOANSA-N 196.168 2.440 0 50 AEAA in-vitro C1=C[C@H]2[C@H]3CSC[C@H]3[C@H]1[C@H]1C[C@H]12 105346910 MYTXITCCZAOBDG-UPMLMMEUSA-N 178.300 2.418 0 50 AEAA O=C(O)C1(C2CCC2)CCC1 161203761 CELRFWNPNKRGLY-UHFFFAOYSA-N 154.209 2.041 0 50 AEAA O=C(O)[C@@H]1[C@@H]2C=CCCCC[C@@H]21 169422398 IVLLSPWXSARWTH-HRDYMLBCSA-N 166.220 2.063 0 50 AEAA C[S@@](=N)(=O)c1cc(F)ccc1F 521399403 NCVMYQKRTYFNSP-GFCCVEGCSA-N 191.202 2.000 0 50 AEAA CCCc1cc(C(=O)O)c(C)o1 722349028 LZNSOSZZCRDJKY-UHFFFAOYSA-N 168.192 2.239 0 50 AEAA CCC1CCC(O)([C@H](N)CC)CC1 958527599 AXZBCJDOUXRRAE-HSOILSAZSA-N 185.311 2.055 0 50 AEAA COc1ccc(F)c2ccncc12 1857778295 VQCGNAXINYCUMB-UHFFFAOYSA-N 177.178 2.383 0 50 AEAA O=C(O)C1CCC(C(F)(F)F)CC1 164426 LMEAZIIFLVDISW-UHFFFAOYSA-N 196.168 2.440 0 50 AEAA in-vitro Cc1ccc([C@@H](C)C(=O)O)cc1 403405 KDYOFXPLHVSIHS-MRVPVSSYSA-N 164.204 2.183 0 50 AEAA in-vitro CC(C)(O)Cc1ccc(F)cc1 405107 DWRIANGNJXQAAT-UHFFFAOYSA-N 168.211 2.139 0 50 AEAA in-vitro COC(=O)c1ccc(C)cc1C 2015038 QQCLNRPRQRDMCK-UHFFFAOYSA-N 164.204 2.090 0 50 AEAA in-vitro CCCCCNC(=O)c1cccnc1 2071364 JDCDOJMYHQCEQZ-UHFFFAOYSA-N 192.262 2.002 0 50 AEAA Fc1ccc(C[C@@H]2CCCNC2)cc1 2526857 WATWKPHWUDHKGA-NSHDSACASA-N 193.265 2.368 0 50 AEAA in-vitro O=C(NC1CC1)c1cccc(Cl)c1 6321534 NVRCUSXYDRRGSV-UHFFFAOYSA-N 195.649 2.232 0 50 AEAA CC1(C)C=C[C@@H]2[C@H](C1=O)C2(C)C 39437529 UFVFQFLWPYJJKO-HTQZYQBOSA-N 164.248 2.424 0 50 AEAA COC(=O)N1C[C@]2(C)CC=CC[C@@]12C 45069619 FFYYCORKNXYQEX-WDEREUQCSA-N 195.262 2.183 0 50 AEAA Cc1ccccc1OC[C@@H](N)C1CC1 68902171 XKCAUAGLWCCDTA-LLVKDONJSA-N 191.274 2.111 0 50 AEAA C1=C[C@@H]2CC=C[C@H]2C1 71785571 VRHOGTVMWMQIIC-ZKCHVHJHSA-N 106.168 2.139 0 50 AEAA CCCOc1cc(C)cc(O)c1 78164739 KUCLKWUIVOMIJL-UHFFFAOYSA-N 166.220 2.489 0 50 AEAA O=C1CCCC[C@H]1c1ccccn1 165086 CBHNZTYRFKGUGD-VIFPVBQESA-N 175.231 2.308 0 50 AEAA in-vitro CCC[C@@](O)(CC)CC(C)=N 399051 YTIBYPXKBVCSCU-VIFPVBQESA-N 157.257 2.357 0 50 AEAA C[C@@H]1CCC(=O)N1c1ccccc1 4974340 VKSABXHARNALNR-SECBINFHSA-N 175.231 2.202 0 50 AEAA C[C@H](N)c1nc2ccccc2s1 13425550 LXVJOKQWUUSEEO-LURJTMIESA-N 178.260 2.316 0 50 AEAA in-vitro Clc1ncnc(-c2ccccc2)n1 35975820 MVDYXUKNMGWCKS-UHFFFAOYSA-N 191.621 2.192 0 50 AEAA CC(C)c1ncc(Br)[nH]1 54957034 QAXBJSJPKAAQRJ-UHFFFAOYSA-N 189.056 2.296 0 50 AEAA in-vitro C[C@@H]1COc2cc(F)ccc2N1 84766925 UVWNORIHOSLHIO-ZCFIWIBFSA-N 167.183 2.019 0 50 AEAA in-vitro CC(=O)c1cc2ncccc2nc1C 196352442 JFQNGGWEMKYFDS-UHFFFAOYSA-N 186.214 2.141 0 50 AEAA FC1(F)CC[C@H]2CCCN[C@H]2C1 307441914 ZWMRMHGHVOECKS-SFYZADRCSA-N 175.222 2.174 0 50 AEAA COc1cccc2c1[C@H](N)C[C@@H](C)C2 725343426 HKBXAVQHSBZACE-WCBMZHEXSA-N 191.274 2.277 0 50 AEAA S=c1nc(-c2cccnc2)cc[nH]1 172390 CGQNGCGHBQHWNP-UHFFFAOYSA-N 189.243 2.201 0 50 AEAA in-vitro CC1CCC(NC[C@@H]2CCCO2)CC1 220601 PXDDZIWTUJYLBQ-MCIGGMRASA-N 197.322 2.334 0 50 AEAA in-vitro CC(C)(C)[C@H](O)[C@H](O)c1ccccc1 399234 YVVOSOBPFGKLIE-GHMZBOCLSA-N 194.274 2.127 0 50 AEAA CCC[C@H]1CCCC[C@@H]1O 1632735 VZBNUCDUQJCIDP-IUCAKERBSA-N 142.242 2.338 0 50 AEAA in-vitro CC(C)c1ccc(N)cc1 1683362 LRTFPLFDLJYEKT-UHFFFAOYSA-N 135.210 2.392 0 50 AEAA in-vivo Cc1cccc(-c2ccnc(N)n2)c1 2785586 RBSPVLOREUTISS-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA CC[C@@H](C)C[C@H](N)CC 5922214 HGEQWMSHDSUEJA-HTQZYQBOSA-N 129.247 2.160 0 50 AEAA CSc1cccc(NC(N)=S)c1 13658987 LXQSOEIIWYHVFA-UHFFFAOYSA-N 198.316 2.064 0 50 AEAA O=C(O)[C@@H]1C[C@H]1c1ccc(F)cc1 22204292 QJJWMUZHTDQZDW-DTWKUNHWSA-N 180.178 2.014 0 50 AEAA in-vitro COc1cc(F)c(C(C)=O)cc1OC 38523777 JRWQSKXAEUPVNJ-UHFFFAOYSA-N 198.193 2.046 0 50 AEAA in-vitro CC(=O)c1cc2c(C)nn(C)c2s1 225747597 UVDLANZRAQWTFW-UHFFFAOYSA-N 194.259 2.146 0 50 AEAA in-vitro Sc1nnc(-c2ccccc2)o1 395525 FOHWXVBZGSVUGO-UHFFFAOYSA-N 178.216 2.025 0 50 AEAA in-vivo COc1ccc(/C=C/C=C/CO)cc1 2906064 JYYGXXKNVIOVOV-ZUVMSYQZSA-N 190.242 2.257 0 50 AEAA CC[C@@H](CC(=O)O)C(F)(F)F 82717794 UWBFKJIVHZZGHM-BYPYZUCNSA-N 170.130 2.050 0 50 AEAA CC[C@@](C)(O)c1cc(N)ccc1F 143207733 RRTWSMIGBZCAPT-SNVBAGLBSA-N 183.226 2.025 0 50 AEAA Oc1ccc(F)cc1OC(F)F 238718549 WRSUDQTWRZBKRS-UHFFFAOYSA-N 178.109 2.133 0 50 AEAA Cl/C=C/CO[C@H]1CCCCO1 261493816 JYXPCGIXODHASW-WGAJWPLOSA-N 176.643 2.282 0 50 AEAA Cc1nc2cc(CCO)ccc2s1 40085 LMONEXCPVOBHAU-UHFFFAOYSA-N 193.271 2.140 0 50 AEAA Cc1cc(C)c2c(N)csc2n1 46454 DTHKQKHZXPCLSG-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA Cc1csc(C(=O)O)c1Cl 82010 LCMXOGJHXOFWNQ-UHFFFAOYSA-N 176.624 2.408 0 50 AEAA in-vitro C[C@H](N)Cc1ccc(Cl)cc1 120259 WWPITPSIWMXDPE-ZETCQYMHSA-N 169.655 2.230 0 50 AEAA in-vivo Cc1ccc(O[C@H](C)C(=O)O)c(C)c1 1459205 IFJVJZSRAQXZEY-SECBINFHSA-N 194.230 2.155 0 50 AEAA in-vitro Nc1cccc2ccccc12 1673028 RUFPHBVGCFYCNW-UHFFFAOYSA-N 143.189 2.422 0 50 AEAA in-vitro c1coc(CNCc2nccs2)c1 4298836 PIELZOFLJMNCHV-UHFFFAOYSA-N 194.259 2.026 0 50 AEAA Cc1cc(C)c2nccc(N)c2c1 19092653 MWEAEUSVMYYGPK-UHFFFAOYSA-N 172.231 2.434 0 50 AEAA in-vitro CCOC(=O)CCNc1ccccc1 32920090 TXEPQFCHHDFYMO-UHFFFAOYSA-N 193.246 2.052 0 50 AEAA Brc1cccc2c1CCO2 67176137 FLJVEXCGBADRNM-UHFFFAOYSA-N 199.047 2.384 0 50 AEAA in-vitro Cc1cc(S)c(C)cc1O 71773195 YITMYRWCPXRBFV-UHFFFAOYSA-N 154.234 2.298 0 50 AEAA Fc1cc(Cl)c2c(c1)CNCC2 224551769 MXSASXMQAPMODV-UHFFFAOYSA-N 185.629 2.125 0 50 AEAA C(=C1CNC1)c1cnc(C2CC2)s1 952848794 JYDIPNBSULWQMV-UHFFFAOYSA-N 192.287 2.007 0 50 AEAA O=C(O)c1ccc(O)cc1C(F)F 1857783928 QIEGEGUBOJZMBM-UHFFFAOYSA-N 188.129 2.028 0 50 AEAA O=C(N1CCCCC1)N1CCCCC1 155163 SNOJOKOVTYPHMC-UHFFFAOYSA-N 196.294 2.078 0 50 AEAA in-vitro O=C(O)c1cccc(Cl)c1 156863 LULAYUGMBFYYEX-UHFFFAOYSA-N 156.568 2.038 0 50 AEAA endogenous,in-man CC(C)[C@@H](NC(N)=O)c1ccccc1 439148 YWUGEJUCGCQXKS-SNVBAGLBSA-N 192.262 2.052 0 50 AEAA Cc1cc(C)c(CO)c(C)c1 1081095 LODDFDHPSIYCTK-UHFFFAOYSA-N 150.221 2.104 0 50 AEAA in-vitro Cc1cccnc1-n1cccc1 1519970 PDJXUWKEPRTKTR-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA in-vitro Cn1c(=S)n(C)c2ccccc21 2565629 CSYLYUAMXUGIFE-UHFFFAOYSA-N 178.260 2.246 0 50 AEAA Clc1csc(Cl)n1 8939671 ICETWLGKJXCIDX-UHFFFAOYSA-N 154.021 2.450 0 50 AEAA in-vitro CCOC(=O)/C=C/c1ccccc1 12358720 KBEBGUQPQBELIU-CMDGGOBGSA-N 176.215 2.263 0 50 AEAA biogenic,in-vitro CC1CCN(C(=O)C2CCC2)CC1 16603352 ZSRXLGODIILNRS-UHFFFAOYSA-N 181.279 2.045 0 50 AEAA CCCC[C@@H]1CC(=O)C[C@@H]1CC(=O)O 113148329 HMWRWCNKEHWSKJ-RKDXNWHRSA-N 198.262 2.247 0 50 AEAA CCc1ccc(C(=O)O)c(F)c1 114353661 GFQKDOWVJRRVEW-UHFFFAOYSA-N 168.167 2.086 0 50 AEAA CC(C)(C)c1cccc(C=O)n1 118896665 WEOQORGOLMAVLE-UHFFFAOYSA-N 163.220 2.192 0 50 AEAA CN(C)CCc1cc2ccccc2[nH]1 196899936 JCVWAPAZUAWTNU-UHFFFAOYSA-N 188.274 2.272 0 50 AEAA C[C@](F)(C(=O)O)c1ccccc1F 219659945 ALIKFIPIMXLVAV-SECBINFHSA-N 186.157 2.095 0 50 AEAA Clc1ccc(Br)nc1 330764 BZUUVQCSPHPUQA-UHFFFAOYSA-N 192.443 2.498 0 50 AEAA in-vitro CC(=O)Nc1c(C)cc(C)c(N)c1C 1426170 SAVHIGLMEWIISQ-UHFFFAOYSA-N 192.262 2.152 0 50 AEAA O=Cc1ccc2cc(O)ccc2c1 2585500 PRYNJOJHKYNLIS-UHFFFAOYSA-N 172.183 2.358 0 50 AEAA in-vitro Cc1c(F)ccc2cc(C=O)[nH]c12 16941647 OMHANSCTEBKVHB-UHFFFAOYSA-N 177.178 2.428 0 50 AEAA in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C=C2C(=O)O 26460520 HNTSYTVEAHYEJK-KCJUWKMLSA-N 180.247 2.454 0 50 AEAA CCC(=O)c1ccc(C(=O)OC)cc1 59258092 HJFQWZCJVDZOOO-UHFFFAOYSA-N 192.214 2.066 0 50 AEAA COc1ccc(C)c(OC)c1C(C)=O 214765086 WCGLWSNNYLQSKJ-UHFFFAOYSA-N 194.230 2.215 0 50 AEAA CNc1ccccc1C 1699965 GUAWMXYQZKVRCW-UHFFFAOYSA-N 121.183 2.037 0 50 AEAA OCc1cccc(-c2cccnc2)c1 4272169 TVEWOWFVTBBHDA-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA CC(C)c1ccc(O)cc1O 5761641 LNFVQIGQENWZQN-UHFFFAOYSA-N 152.193 2.221 0 50 AEAA in-vitro Brc1ccc2c(c1)NCC2 8699787 MTSYZAHZABCWMS-UHFFFAOYSA-N 198.063 2.417 0 50 AEAA in-vitro Cc1ccccc1-n1cccn1 35728283 FBJOICPYOFJUBH-UHFFFAOYSA-N 158.204 2.181 0 50 AEAA in-vitro Clc1cc2nccn2c(Cl)n1 66347617 QMTXTHVMSRFISO-UHFFFAOYSA-N 188.017 2.036 0 50 AEAA in-vitro O=C1CCCc2cc(F)c(F)cc21 88187536 TYXBYMJRIQHKHT-UHFFFAOYSA-N 182.169 2.484 0 50 AEAA in-vitro COC1=N[C@H]2C=C[C@H]1CC[C@@H]1C[C@@H]12 101137933 ZRFHWTXEWCKCIP-IMSYWVGJSA-N 177.247 2.016 0 50 AEAA CC12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2 136834947 GSBCCXHQCYSTTQ-QMFGVRBNSA-N 164.248 2.402 0 50 AEAA CC(F)(F)[C@@H](CN)c1ccccc1 257832369 KAUQRHNVCSCHIB-VIFPVBQESA-N 185.217 2.384 0 50 AEAA CO[C@H](C)c1cccnc1Cl 1222699472 VULNTCBJEZOJLI-ZCFIWIBFSA-N 171.627 2.442 0 50 AEAA Cc1nccc(-c2cccc(N)c2)n1 96326 DMWKPJRZFGLSAX-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA CCCCC(=O)C(F)(F)F 1675405 HGANPMZHRFOEDM-UHFFFAOYSA-N 154.131 2.308 0 50 AEAA O=C(O)c1cc2c(s1)CCCC2 2565725 ROLXOQXKNDKXTA-UHFFFAOYSA-N 182.244 2.325 0 50 AEAA in-vitro CC(=O)c1c(F)cc(F)cc1F 4290139 FFJSZHCBWFPSJI-UHFFFAOYSA-N 174.121 2.307 0 50 AEAA in-vitro S=C1CCc2ccccc2N1 33754031 UMHLZGJTGWFCGD-UHFFFAOYSA-N 163.245 2.372 0 50 AEAA COC(=O)CC1CCC(F)(F)CC1 143284891 QISLABNKAMRFPT-UHFFFAOYSA-N 192.205 2.375 0 50 AEAA CC(=O)N[C@H]1CCc2ccc(C)cc21 149707163 LZWLSACXMZWJSH-LBPRGKRZSA-N 189.258 2.118 0 50 AEAA NCCc1c[nH]c2ccc(Cl)cc12 77277 FVQKQPVVCKOWLM-UHFFFAOYSA-N 194.665 2.323 0 50 AEAA in-vitro NCc1ccc(Cl)cc1Cl 157574 SJUKJZSTBBSGHF-UHFFFAOYSA-N 176.046 2.452 0 50 AEAA in-vitro CC(C)c1ccccc1NC(N)=S 162610 FUKKXMVIGCLNGG-UHFFFAOYSA-N 194.303 2.466 0 50 AEAA in-vitro Clc1ccc2c(c1)OCO2 409300 ODQPZHOXLYATLC-UHFFFAOYSA-N 156.568 2.069 0 50 AEAA in-vitro CC(C)Cc1ccc(CCO)cc1 1695474 CBKUDUSUCXBKIE-UHFFFAOYSA-N 178.275 2.420 0 50 AEAA in-vitro O=C(O)c1cc(F)ccc1Cl 1732233 MIZKCMSSYVUZKD-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA in-vitro Cc1ccc([C@@H]2CCCN2)cc1 2582591 TXFISDWSKUHPET-NSHDSACASA-N 161.248 2.420 0 50 AEAA in-vitro CCCCO[C@H](C)OCC 3130515 VULXTAWRXFGMKL-MRVPVSSYSA-N 146.230 2.186 0 50 AEAA endogenous,in-man Fc1ccnc(C(F)(F)F)c1 8764120 BBVVWHSYFPKMSU-UHFFFAOYSA-N 165.089 2.240 0 50 AEAA in-vitro CCC(CC)(C(=O)O)C(F)(F)F 79387463 IYUBQGFVCNZOSY-UHFFFAOYSA-N 184.157 2.440 0 50 AEAA FC1(F)CNCC[C@H]1c1ccccc1 85345097 BAECOYBHZORNIT-JTQLQIEISA-N 197.228 2.399 0 50 AEAA NCCc1ccc(Cl)cc1Cl 389701 VHJKDOLGYMULOP-UHFFFAOYSA-N 190.073 2.495 0 50 AEAA in-vitro CCc1cccc(CC)c1NC(N)=O 398079 CBJMZSAIWVLPHX-UHFFFAOYSA-N 192.262 2.302 0 50 AEAA CC(C)Oc1cccc(N)c1 2510237 QMGBIPKOKCSUCL-UHFFFAOYSA-N 151.209 2.056 0 50 AEAA CC(C)(C)C(=O)c1ccc(N)cc1 2529425 IMKFGDHZVCABHA-UHFFFAOYSA-N 177.247 2.498 0 50 AEAA in-vitro OCc1cccc(OC(F)(F)F)c1 4290189 XRGSSROOYSFMMS-UHFFFAOYSA-N 192.136 2.078 0 50 AEAA in-vitro CCCN(CCO)[C@H]1CCC[C@H](C)C1 4612643 NBSZUZVRSOMROT-RYUDHWBXSA-N 199.338 2.269 0 50 AEAA Cc1ccc2nccc(C(=O)O)c2c1 6703882 URMBLJWNBITPCV-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA Cc1ccc(C(F)(F)C(=O)O)cc1 20213075 MFPQENPQBLFBEK-UHFFFAOYSA-N 186.157 2.171 0 50 AEAA in-vitro CCOC(=O)c1c(F)cccc1F 21304762 FBQKPNPHWYPJFU-UHFFFAOYSA-N 186.157 2.142 0 50 AEAA in-vitro O[C@H]1CCCC[C@@H]1c1ccco1 68980313 ZPJHTKRSIFBJMU-IUCAKERBSA-N 166.220 2.298 0 50 AEAA Nc1cc(C2CC2)ccc1F 139932915 VLNOSVALSOOKCK-UHFFFAOYSA-N 151.184 2.285 0 50 AEAA CC(=O)c1ccc(N2CCC2)cc1 143610134 AHHKQUNYVVUSNT-UHFFFAOYSA-N 175.231 2.099 0 50 AEAA Cc1nc(C(C)C)[nH]c1C 145642715 UCULYIUECHBQPY-UHFFFAOYSA-N 138.214 2.150 0 50 AEAA OCC1(c2ccc(Cl)nc2)CCC1 306579632 NJAXPIRUXUWZBZ-UHFFFAOYSA-N 197.665 2.149 0 50 AEAA c1ccc2c(-c3cn[nH]c3)noc2c1 1535645795 LWBAJQOCXOIXSA-UHFFFAOYSA-N 185.186 2.218 0 50 AEAA COc1ccc(Cl)cc1NC(C)=O 81028 WKZLKZPMUWYXTK-UHFFFAOYSA-N 199.637 2.307 0 50 AEAA CCCCCF 2034591 OEPRBXUJOQLYID-UHFFFAOYSA-N 90.141 2.146 0 50 AEAA CCc1ncc(C)cc1C 13232900 QLUUXTUCKOZMEL-UHFFFAOYSA-N 135.210 2.261 0 50 AEAA Nc1ccc2cnccc2c1Cl 13488995 RLQWMNZPARVHIG-UHFFFAOYSA-N 178.622 2.470 0 50 AEAA CC[C@@H](C)Oc1cccc(CO)c1 19094191 CEXNIEJIMVZIRY-SECBINFHSA-N 180.247 2.356 0 50 AEAA in-vitro C/C=C\C(=O)OCC/C=C\CC 33841701 KITGYVIOYOCIIE-QUXRQYFZSA-N 168.236 2.462 0 50 AEAA C[C@H]1COc2cc(F)ccc2N1 84766927 UVWNORIHOSLHIO-LURJTMIESA-N 167.183 2.019 0 50 AEAA in-vitro CC[C@@H](C)C[C@](CC)(CN)OC 85099934 ATKPLRRYWRYPHI-NXEZZACHSA-N 173.300 2.177 0 50 AEAA Oc1ccc(F)cc1C1CC1 115221938 UHUQSDNPQTYCEE-UHFFFAOYSA-N 152.168 2.409 0 50 AEAA CN[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 146171078 TUBMCSVBLIVDLY-QXEWZRGKSA-N 167.296 2.421 0 50 AEAA CC1C[C@H]2CC(=O)C[C@@H]2C1 147897277 IROCYYQQBCZWAF-YUMQZZPRSA-N 138.210 2.012 0 50 AEAA COc1ccc2c(c1)C[C@@H](C)C[C@H]2N 213159373 HZBRKEKYDYMVGS-PRHODGIISA-N 191.274 2.277 0 50 AEAA Cc1cscc1C 2383464 GPSFYJDZKSRMKZ-UHFFFAOYSA-N 112.197 2.365 0 50 AEAA endogenous,in-man CC(=O)c1cc2ccccc2[nH]1 2387117 QXJMCSBBTMVSJS-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA in-vitro COc1ccc2c(c1)CCCC2=O 3850328 MNALUTYMBUBKNX-UHFFFAOYSA-N 176.215 2.214 0 50 AEAA biogenic,in-vitro CCC[C@H](O)c1nc2ccccc2[nH]1 11692501 MDLCZTFTMXFHOX-JTQLQIEISA-N 190.246 2.396 0 50 AEAA O=Cc1cnc(Cl)c(Cl)c1 15684490 ROSCFXKNBQZLFC-UHFFFAOYSA-N 176.002 2.201 0 50 AEAA Clc1c[nH]c2ncnc(Cl)c12 35269942 VFTPONHUNNOSKG-UHFFFAOYSA-N 188.017 2.265 0 50 AEAA in-vitro O/N=c1\ccccc2ccccc12 43761627 AVABBJLEGRLLRP-VAWYXSNFSA-N 171.199 2.130 0 50 AEAA O=C1Cc2cccc(Cl)c2C1 49588552 OTJSQABZKAMVSX-UHFFFAOYSA-N 166.607 2.008 0 50 AEAA in-vitro CC(C)(C)c1ccc(C(N)=O)s1 171698 QDDOCIIRRKDSLZ-UHFFFAOYSA-N 183.276 2.145 0 50 AEAA Cc1cc(C)c(OCC(=O)O)c(C)c1 392597 TVYZUFZJRKBXTB-UHFFFAOYSA-N 194.230 2.075 0 50 AEAA Clc1nncc2ccccc12 398647 UCOVESIAFFGEOR-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro CCCOC[C@H](C)OC(=O)C(C)C 3122407 DGDPXJZBZAVFBA-VIFPVBQESA-N 188.267 2.001 0 50 AEAA CC(=O)OC[C@@H]1CC=CC[C@@H]1C 4578679 MRIXAGHIOGSYJY-WPRPVWTQSA-N 168.236 2.152 0 50 AEAA in-vitro C[C@@H](N)/C=C/c1ccccc1 6032399 QPVUUOXSCVQZQG-FCZSHJHJSA-N 147.221 2.047 0 50 AEAA C[C@H]1CCC(=O)[C@@H](C)C1 6037433 SWILKIQCGDTBQV-BQBZGAKWSA-N 126.199 2.012 0 50 AEAA in-vitro CCC(C)(C)NCc1ccncc1 13717849 QTGGCAINYNGEPD-UHFFFAOYSA-N 178.279 2.360 0 50 AEAA Oc1cccc(C(F)F)c1 15441916 YURSDTIXPRXFRX-UHFFFAOYSA-N 144.120 2.330 0 50 AEAA in-vitro Cc1cc(C)cc([C@@H](C)N)c1 37746146 BWGRGXSRUZMWFO-SECBINFHSA-N 149.237 2.323 0 50 AEAA in-vitro O=Cc1cccc2occc12 39593453 RLBNWXQWPDJHAT-UHFFFAOYSA-N 146.145 2.245 0 50 AEAA in-vitro C[C@@H]1CCC[C@@H](C)N1CCCCCN 49580613 SUKGAHDFSLAYEI-VXGBXAGGSA-N 198.354 2.378 0 50 AEAA CNc1ccc(Cl)c(C(=O)OC)c1 62796720 UIHYLRDOIKVBSW-UHFFFAOYSA-N 199.637 2.168 0 50 AEAA in-vitro CC(C)(C)NC(=O)CC1CCCC1 70223799 HZZBXBJRXACXEK-UHFFFAOYSA-N 183.295 2.481 0 50 AEAA CCC1=Nc2ccccc2CN1 96027707 COLVXPBCGDJVLM-UHFFFAOYSA-N 160.220 2.230 0 50 AEAA FCCN1CC[C@H]2CCCC[C@@H]2C1 306527127 WNXJNCJAXAIZOB-GHMZBOCLSA-N 185.286 2.468 0 50 AEAA O=C(O)c1csc(Cl)c1 334389 POVPYUUZOZBLOH-UHFFFAOYSA-N 162.597 2.100 0 50 AEAA in-vitro COc1cc2cc[nH]c2cc1OC 388571 QODBZRNBPUPLEZ-UHFFFAOYSA-N 177.203 2.185 0 50 AEAA in-vitro CN[C@H](C)C(=O)c1ccc(C)cc1C 41609575 GMWLLQUZDNDCMN-SNVBAGLBSA-N 191.274 2.094 0 50 AEAA in-vitro CC(C)=C[C@@H]1C[C@@H]2C[C@@H]2C1=O 45069550 BQQHXKCKJZJHLC-HLTSFMKQSA-N 150.221 2.178 0 50 AEAA C[Si](C)(C)C1(CCO)CC1 169828225 GUFNJTKQZYVSNR-UHFFFAOYSA-N 158.317 2.241 0 50 AEAA Fc1ccc2c(c1)sc1nncn12 675047374 VLAQJFNFGXKYEF-UHFFFAOYSA-N 193.206 2.083 0 50 AEAA Fc1ccc(C2CCNCC2)cc1 2382869 AFYALJSDFPSAAZ-UHFFFAOYSA-N 179.238 2.293 0 50 AEAA in-vitro Cc1c(N)ccc(F)c1C 2540318 LKMJLYCMLAPNDB-UHFFFAOYSA-N 139.173 2.025 0 50 AEAA in-vitro Cc1ccc(Cl)cn1 2599020 DEMKNLXJQNYAFY-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro Cc1ccc([C@@H](C)N)s1 3705309 CODYMUAFGSPBNA-ZCFIWIBFSA-N 141.239 2.076 0 50 AEAA in-vitro O=C(Nc1cccc(S)c1)C1CC1 95099735 NSSXMJCBGMJSLI-UHFFFAOYSA-N 193.271 2.324 0 50 AEAA O=C(O)c1cccc(C(F)F)c1F 145584507 QIOFVWYBCHQZKA-UHFFFAOYSA-N 190.120 2.462 0 50 AEAA in-vitro O=Cc1ccc(C2CC2)c(F)c1O 218238569 QEOGPTYDLCRKKN-UHFFFAOYSA-N 180.178 2.221 0 50 AEAA O=C(O)c1ncccc1C1CCC1 219490944 ZPHFRUWLRBGPGI-UHFFFAOYSA-N 177.203 2.047 0 50 AEAA COC(=O)c1ccc(C2CC2)s1 307318651 MLCZVVKSWYZCNB-UHFFFAOYSA-N 182.244 2.412 0 50 AEAA Cc1cc(/C=C/Br)on1 685964661 RCBAHEQNQOYNPO-NSCUHMNNSA-N 188.024 2.349 0 50 AEAA O=C1Nc2cccc3cccc1c23 162129 GPYLCFQEKPUWLD-UHFFFAOYSA-N 169.183 2.406 0 50 AEAA in-vitro CC(C)C(=O)Cc1ccccc1 1599545 ZATIMOAGKJEVGN-UHFFFAOYSA-N 162.232 2.454 0 50 AEAA C/C=C/C(=O)Nc1ccccc1F 1751222 RIUFDWPQUPDDIX-GORDUTHDSA-N 179.194 2.340 0 50 AEAA C[C@H](CCO)c1ccccc1 2242699 SQGBBDFDRHDJCJ-SECBINFHSA-N 150.221 2.173 0 50 AEAA in-vitro O=C1CCc2c(Cl)ccc(O)c21 39318112 YVNMNVRDMWVUNR-UHFFFAOYSA-N 182.606 2.175 0 50 AEAA Cc1ccnc2cccc(C(=O)O)c12 263619726 HNOMFHUPJYOJPW-UHFFFAOYSA-N 187.198 2.241 0 50 AEAA Cc1nc(C)c(-c2cc[nH]n2)s1 141259 XZLKZEOPTRHRHG-UHFFFAOYSA-N 179.248 2.150 0 50 AEAA in-vitro S=c1nccc(-c2ccco2)[nH]1 172376 YGXHXJRIPUVEGH-UHFFFAOYSA-N 178.216 2.399 0 50 AEAA COc1cc(OC)c(C)c(OC)c1 394846 TZPKFPYZCMHDHL-UHFFFAOYSA-N 182.219 2.021 0 50 AEAA in-vitro Sc1cccs1 2169156 SWEDAZLCYJDAGW-UHFFFAOYSA-N 116.210 2.037 0 50 AEAA endogenous,in-man CCOC(=O)c1ccc(C)cc1C 2560619 RJYPOWRKMKNFHH-UHFFFAOYSA-N 178.231 2.480 0 50 AEAA in-vitro C=Cc1ccc(C(=O)OC)cc1 2566124 NUMHUJZXKZKUBN-UHFFFAOYSA-N 162.188 2.116 0 50 AEAA in-vitro Cc1cccc(N)c1Br 12957189 VJNUZLYTGSGDHR-UHFFFAOYSA-N 186.052 2.340 0 50 AEAA in-vitro CCc1ccc(C(=O)[C@@H](C)NC)cc1 41608879 FUYPDKFWOHBUFT-SECBINFHSA-N 191.274 2.040 0 50 AEAA in-vitro Oc1ccc(Cl)c(Cl)n1 114829476 BIZWANSOFTWATG-UHFFFAOYSA-N 163.991 2.094 0 50 AEAA Cc1c(N)ccc(Cl)c1F 146717478 TZSBJDYIRNTFJG-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA Cc1c[nH]c(C(C)(C)C)n1 165528430 CRMWXWGCHIXJTP-UHFFFAOYSA-N 138.214 2.016 0 50 AEAA O[C@@H]1CC[C@]23C=CC[C@@H]2CC[C@@H]13 216489392 FOLJGQZJOTUTOE-LMLFDSFASA-N 164.248 2.114 0 50 AEAA CNC12CC(c3ccccc3)(C1)C2 253496230 ZVYGDJGYNFUHOB-UHFFFAOYSA-N 173.259 2.080 0 50 AEAA OCCNc1cccc2ccccc12 1690303 HLJIIZLYKMQFSS-UHFFFAOYSA-N 187.242 2.244 0 50 AEAA Nc1cccc(F)c1C(F)(F)F 16158162 SJMDWKFHBPDEQT-UHFFFAOYSA-N 179.116 2.427 0 50 AEAA CCC1CCC(NCCN(C)C)CC1 19609077 JGLANXWHHNQXQC-UHFFFAOYSA-N 198.354 2.106 0 50 AEAA O=Cc1ccc2cnccc2c1 20441836 SXPXHJKHWVCCRO-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro COc1cccc2c(Cl)ncnc12 26894457 BIGSOYZPKXOBJZ-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA in-vitro F[C@@H]1CC[C@@H](NC2CCCC2)C1 307717333 JKHLJTCBVPHXCB-PSASIEDQSA-N 171.259 2.409 0 50 AEAA O=C(O)c1ccc2cc(F)ccc2n1 38545756 LNRMNYOWYGXFBK-UHFFFAOYSA-N 191.161 2.072 0 50 AEAA in-vitro COc1nccc(C(F)(F)F)c1F 169726005 GLBQRHJOPSWUPV-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA C[C@@H]1CC[C@@H](N)[C@H](C2CCCCC2)N1 757211022 IWUJLLAMDOEDFD-JLLWLGSASA-N 196.338 2.035 0 50 AEAA C1C[C@H]2CC3(CC3)C[C@@H](C1)N2 1857779363 JOKCDQHAAMZOHW-DTORHVGOSA-N 151.253 2.071 0 50 AEAA Cc1cc(C)c2ccc(N)nc2c1O 235876 YWPKMBRQRWADNC-UHFFFAOYSA-N 188.230 2.139 0 50 AEAA CC[C@@H](O)c1ccc(OC)c(OC)c1 440648 NMYXSFKGIICIIM-SECBINFHSA-N 196.246 2.147 0 50 AEAA in-vitro O=C(O)CCCC(=O)c1cccs1 1596552 GSQMRVFOHNXKOR-UHFFFAOYSA-N 198.243 2.186 0 50 AEAA in-vitro Cc1ccc(Cl)cc1C(=O)O 1599858 CSAPESWNZDOAFU-UHFFFAOYSA-N 170.595 2.347 0 50 AEAA in-vitro Cc1ccnc(Cl)c1F 2526721 JQMSTSHOZJFYKE-UHFFFAOYSA-N 145.564 2.183 0 50 AEAA in-vitro CCCCC(=O)[C@H](O)CCCC 2527912 ORLDHCIQVZTBQQ-SECBINFHSA-N 172.268 2.297 0 50 AEAA COC(=O)Cc1ccc(Cl)s1 2534082 UDCBKVJFXVVZEI-UHFFFAOYSA-N 190.651 2.117 0 50 AEAA in-vitro CC(C)(C)c1ccc(O)c(N)c1 3074877 RPJUVNYXHUCRMG-UHFFFAOYSA-N 165.236 2.272 0 50 AEAA aggregator,in-vitro C[C@@H]1CC(=O)c2c(O)ccc(F)c21 4218511 APMLKHHZAUIDJJ-RXMQYKEDSA-N 180.178 2.221 0 50 AEAA in-vitro Cc1ccc(C)c2c1OCCC2=O 34195853 NGHNVBFCBFQAEY-UHFFFAOYSA-N 176.215 2.269 0 50 AEAA in-vitro OCC12CCC(F)(CC1)CC2 224090070 WWKUGIQZXDAIDG-UHFFFAOYSA-N 158.216 2.041 0 50 AEAA CC1(c2ccccc2C(=O)O)CC1 238242528 DACFJVCFVNMHEA-UHFFFAOYSA-N 176.215 2.436 0 50 AEAA CC(C)(C)OC(=O)c1ncccc1F 299890316 XOLAQCBNGMBLPQ-UHFFFAOYSA-N 197.209 2.176 0 50 AEAA Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C 185378 AZVPUVHTLAXDBK-UHFFFAOYSA-N 190.250 2.033 0 50 AEAA C[C@@H](O)c1cccc(Cl)c1 394610 QYUQVBHGBPRDKN-ZCFIWIBFSA-N 156.612 2.393 0 50 AEAA in-vitro O=Cc1c[nH]nc1-c1cccc(F)c1 1301186 WXVQLDOGLPCKKH-UHFFFAOYSA-N 190.177 2.028 0 50 AEAA in-vitro CCCCOC(=O)c1ccccn1 1587736 HZUPDAXALKWCGX-UHFFFAOYSA-N 179.219 2.039 0 50 AEAA Cc1ccc(-n2cccc2)c(N)c1 2168984 NEENRPZEBOLMTI-UHFFFAOYSA-N 172.231 2.368 0 50 AEAA in-vitro CC(=O)SCCOc1ccccc1 2506825 MDZLAKVKAKOCPS-UHFFFAOYSA-N 196.271 2.345 0 50 AEAA O=Cc1cncc2ccccc12 2570382 RNQQJLYJLDQGGL-UHFFFAOYSA-N 157.172 2.047 0 50 AEAA in-vitro Cc1cnccc1Cl 2578098 DZNXMHJMXLSNIR-UHFFFAOYSA-N 127.574 2.043 0 50 AEAA in-vitro CCN(N=O)c1ccccc1 5734036 WXRXVZXYLBWKRG-UHFFFAOYSA-N 150.181 2.194 0 50 AEAA in-vitro O=C(O)c1ccc([C@H]2CCCO2)s1 19089951 MTRSGCTYMNSNSD-ZCFIWIBFSA-N 198.243 2.298 0 50 AEAA in-vitro Brc1c[nH]c2cccnc12 30677857 IVNDTQPKDGOBDE-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Cc1csc(C(=O)O)c1C 37597625 RPZBMBIIOOKZMB-UHFFFAOYSA-N 156.206 2.063 0 50 AEAA CCc1ccc(Cl)cn1 44121407 DRVRALGHBQQJAK-UHFFFAOYSA-N 141.601 2.297 0 50 AEAA COc1c(O)cccc1C(F)(F)F 95775656 BJNNWOQPPFEGHM-UHFFFAOYSA-N 192.136 2.420 0 50 AEAA Fc1cnc2ccc(Cl)nc2c1 150059270 LCPAJDYXZGMQJZ-UHFFFAOYSA-N 182.585 2.422 0 50 AEAA C[C@]1(C(=O)O)C[C@@]12C[C@]2(C)C1CC1 252694311 IPEYBUVMPMYREQ-GMTAPVOTSA-N 180.247 2.287 0 50 AEAA O=C1N[C@@H](c2ccco2)C12CCCC2 306298288 JMYLZIQKVILZRB-VIFPVBQESA-N 191.230 2.011 0 50 AEAA Cc1cc(-c2ccccc2C=O)on1 675082651 SOHOPHWSYOIUBD-UHFFFAOYSA-N 187.198 2.463 0 50 AEAA CCNCc1ccc2ccncc2c1 705656418 GXLYCJHCQIQMGB-UHFFFAOYSA-N 186.258 2.344 0 50 AEAA CCCC(=O)NCc1ccccc1 28304 OHWQEBAVEDXXDM-UHFFFAOYSA-N 177.247 2.103 0 50 AEAA CCOc1cccc(/C=C/C(=O)O)c1 156658 DOEYODSOYOGJQH-VOTSOKGWSA-N 192.214 2.183 0 50 AEAA biogenic CC[C@H](Oc1ccc(C)cc1)C(=O)O 1926752 NDJKTFBUSVQYJD-JTQLQIEISA-N 194.230 2.237 0 50 AEAA in-vitro CC[C@H](CN)c1ccccc1 3621803 PLWALTDUYKDGRF-SECBINFHSA-N 149.237 2.139 0 50 AEAA in-vitro O=C(O)Cc1ccc2c(c1)CCCC2 4204792 ALYBIMJZZHULRK-UHFFFAOYSA-N 190.242 2.193 0 50 AEAA in-vitro Cc1cccc(CSCCN)c1 8730095 NONUMUOTESFVET-UHFFFAOYSA-N 181.304 2.187 0 50 AEAA in-vitro NCC1(N2CCCCC2)CCCCC1 19365717 OHGRMGNDTSKKJV-UHFFFAOYSA-N 196.338 2.134 0 50 AEAA in-vitro Cc1cccc2cc(C(=O)O)n(C)c12 21953306 IORFLRMMPCRQJM-UHFFFAOYSA-N 189.214 2.185 0 50 AEAA in-vitro COc1cccc2cnccc12 34143108 NRQNEMBSIAIKFB-UHFFFAOYSA-N 159.188 2.243 0 50 AEAA O=C1CCc2cccc(S)c21 43214702 RIQCWHFEWFTCRW-UHFFFAOYSA-N 164.229 2.104 0 50 AEAA OCc1cc(Cl)c(F)cc1F 202645381 LIPDDCOSCMRSFZ-UHFFFAOYSA-N 178.565 2.111 0 50 AEAA in-vitro COc1nccc(F)c1C(F)(F)F 238425715 NJKRAJUTLBLVSY-UHFFFAOYSA-N 195.115 2.248 0 50 AEAA CCN1[C](N)Sc2ccccc21 409415912 GIWPHUGEGZVUMO-UHFFFAOYSA-N 179.268 2.024 0 50 AEAA FC1(F)C[C@@H]1Cn1ccnc1C1CC1 707790275 LODGNHPXEOLPNX-MRVPVSSYSA-N 198.216 2.416 0 50 AEAA N=C1NC(=N)c2cc3ccccc3cc21 2522737 JAWNWEKHDFBPSG-UHFFFAOYSA-N 195.225 2.094 0 50 AEAA in-vitro CCN(CC)c1ccc(C)cc1N 8702616 FXBGZOIAEQTWCX-UHFFFAOYSA-N 178.279 2.423 0 50 AEAA in-vitro O=C(O)/C=C\c1cc(F)ccc1F 32147183 XAWHCSKPALFWBI-RJRFIUFISA-N 184.141 2.063 0 50 AEAA CC[C@@H](C)C(=O)OC(C)(C)C 32161136 LPSJKZWOLKMCCA-SSDOTTSWSA-N 158.241 2.374 0 50 AEAA in-vitro CC(=O)CC[C@H]1CC(=O)C(C)(C)C1 45071702 MIZDTROYNOZUSL-VIFPVBQESA-N 182.263 2.361 0 50 AEAA COC1=C[C@H]2C=C[C@H]1C=C/C=C/2 101036632 RJLYXCOYFVOMLM-NQFDJQDPSA-N 160.216 2.445 0 50 AEAA COc1cc(F)cc(F)c1C 200625940 NWURGQFULLTZFM-UHFFFAOYSA-N 158.147 2.282 0 50 AEAA COC1=N[C@@]2(C)C[C@@H]2C=CC=C1C 254396892 GYQAYTWQPLZJES-ONGXEEELSA-N 177.247 2.326 0 50 AEAA C[C@@H]1N[C@@H](C2CCCCC2)CC[C@H]1N 757208790 DLASZBMEONVKQS-MVWJERBFSA-N 196.338 2.035 0 50 AEAA FC(F)(F)C1([C@@H]2CCCCN2)CC1 1857784783 IAIDDSZIKAYRPY-ZETCQYMHSA-N 193.212 2.471 0 50 AEAA Cc1cc(C)c([C@@H](C)O)c(C)n1 394554 JMDOBOOXBSVQLV-SECBINFHSA-N 165.236 2.060 0 50 AEAA Cc1cc(C)cc(OCCC(=O)O)c1 1600215 DKXUNJWAAUBSMR-UHFFFAOYSA-N 194.230 2.157 0 50 AEAA in-vitro CC(C)N(CCCCCN)C(C)C 2563372 CIFBCEXYFFKMEB-UHFFFAOYSA-N 186.343 2.234 0 50 AEAA in-vitro Fc1cccc2cc[nH]c12 2572395 XONKJZDHGCMRRF-UHFFFAOYSA-N 135.141 2.307 0 50 AEAA in-vitro CC(C)(C)C(=O)Nc1nccs1 4595194 CISAFUJYQGBPLZ-UHFFFAOYSA-N 184.264 2.128 0 50 AEAA in-vitro C[C@@H]1OC[C@H]2Cc3ccccc3[C@@H]2O1 4956378 JENHLSGTOXISDS-HLUHBDAQSA-N 190.242 2.293 0 50 AEAA C1=CC[C@H](CNC[C@H]2CCCO2)CC1 16957845 TVIFZOAOZVZEEA-NWDGAFQWSA-N 195.306 2.111 0 50 AEAA CCNc1ccc(Cl)nc1 122785085 KQPKSECAKXTEMS-UHFFFAOYSA-N 156.616 2.167 0 50 AEAA CC(=O)c1cc(C(C)=O)c(C)nc1C 156085 RCACBGGDSKMOCT-UHFFFAOYSA-N 191.230 2.104 0 50 AEAA O=C1CCC[C@H](c2ccccc2)N1 343330 DVPYHFDURADIIA-SNVBAGLBSA-N 175.231 2.028 0 50 AEAA in-vitro Nc1ccc(-c2cccnc2)cc1 1437368 DKFDPLVNPGJNDE-UHFFFAOYSA-N 170.215 2.331 0 50 AEAA in-vitro Brc1cccc2[nH]cnc12 20272673 MUQFMGBYYAOIJK-UHFFFAOYSA-N 197.035 2.325 0 50 AEAA in-vitro Clc1nccc2ccoc12 38538087 YJUYPLVLAHBYCM-UHFFFAOYSA-N 153.568 2.481 0 50 AEAA in-vitro O=Cc1c[nH]c2c3c(ccc12)CCC3 86012858 XMOYOVNKXCLBQX-UHFFFAOYSA-N 185.226 2.469 0 50 AEAA CC[C@@H](C)C(=N)CC(C)=O 100074570 ZGWUOLJAIQYZAU-ZCFIWIBFSA-N 141.214 2.031 0 50 AEAA CSCc1ccn(C(C)C)n1 306747230 FOJIHLIBWRRALJ-UHFFFAOYSA-N 170.281 2.327 0 50 AEAA C=Cc1ccc(C)nc1 2040980 VJOWMORERYNYON-UHFFFAOYSA-N 119.167 2.033 0 50 AEAA CC(=O)Oc1c(C)cc(C=O)cc1C 19094432 TVTIBBMRARODJH-UHFFFAOYSA-N 192.214 2.041 0 50 AEAA in-vitro CC(C)(C)NCCc1ccncc1 32919821 YWEPWFZHVOZDQS-UHFFFAOYSA-N 178.279 2.012 0 50 AEAA O=C1CCC2(CCC2)CC1 82048785 YNMVUESBVUUFDF-UHFFFAOYSA-N 138.210 2.300 0 50 AEAA in-vitro O=C1CCCc2cc(F)cc(F)c21 88189366 IHBLMGRKIVQKSM-UHFFFAOYSA-N 182.169 2.484 0 50 AEAA Cc1nnc(NCC(C)(C)C)s1 166525 IZBQSCWMZAEUQJ-UHFFFAOYSA-N 185.296 2.305 0 50 AEAA CC1(C)OC(=O)Nc2ccccc21 2016194 DXRDETPOBPURRD-UHFFFAOYSA-N 177.203 2.484 0 50 AEAA OCc1ccc(C(F)(F)F)cc1F 2545258 IOCYBFIAGBIYJU-UHFFFAOYSA-N 194.127 2.337 0 50 AEAA in-vitro CN1CCO[C@@H]1c1cccc(Cl)c1 19626990 YLTMHKHSXWVYEO-SNVBAGLBSA-N 197.665 2.301 0 50 AEAA CCC1=CO[C@@](CC)(CO)CC1 33608937 IHEGBLXFHBDDSW-SNVBAGLBSA-N 170.252 2.232 0 50 AEAA COC(=O)c1cc2ncccc2s1 44676068 QIDGNOLDYYRKHI-UHFFFAOYSA-N 193.227 2.083 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CCC[C@H]1CC2 238673087 RUBJIIMMNAVITE-XHNCKOQMSA-N 168.236 2.287 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@H]1CC[C@@H]12 257356559 IZONPZGBXXQGGL-FHNUBNKASA-N 180.247 2.143 0 50 AEAA CCC1(NCc2cc(C)no2)CCC1 389298754 HVVWDXOOXXSHDI-UHFFFAOYSA-N 194.278 2.405 0 50 AEAA CCO[C@@H]1CC(=O)CC[C@@H]1CC 725360032 GGQRGPNLFINUPC-WCBMZHEXSA-N 170.252 2.171 0 50 AEAA NCC12CCC(C(F)(F)F)(CC1)C2 1775955313 MFNOZTCSFPNWCG-UHFFFAOYSA-N 193.212 2.458 0 50 AEAA CC(C)OC(=O)NC1CCCCC1 396375 NDVAKXFMBPULSR-UHFFFAOYSA-N 185.267 2.454 0 50 AEAA O=C(O)c1ccc(F)cc1Cl 404792 GRPWQLDSGNZEQE-UHFFFAOYSA-N 174.558 2.177 0 50 AEAA O=C(c1ccccc1)C(F)(F)F 1675545 KZJRKRQSDZGHEC-UHFFFAOYSA-N 174.121 2.432 0 50 AEAA in-vitro OCc1cccc(-c2ccncc2)c1 4200682 ZORHPGKUTIFODF-UHFFFAOYSA-N 185.226 2.241 0 50 AEAA in-vitro COC(=O)c1ccccc1SC 4262539 CPQDZXPLQXZJGF-UHFFFAOYSA-N 182.244 2.195 0 50 AEAA in-vitro O=C(O)CCCOc1ccc(F)cc1 11863861 NOAUECWRUPGSOJ-UHFFFAOYSA-N 198.193 2.069 0 50 AEAA in-vitro C[C@H](O)c1ccc(F)cc1F 12506428 KUBJARHKXBDGAA-YFKPBYRVSA-N 158.147 2.018 0 50 AEAA in-vitro CCOc1ccc(S)cc1 20268573 OXWOIUVGAWIZQQ-UHFFFAOYSA-N 154.234 2.374 0 50 AEAA in-vitro Clc1ccnc(N2CCCC2)c1 38541006 ROBUXNZPPWMZQE-UHFFFAOYSA-N 182.654 2.335 0 50 AEAA in-vitro O=Cc1c[nH]c2nc(Cl)ccc12 44712803 XZFBLEDAMKMVEG-UHFFFAOYSA-N 180.594 2.029 0 50 AEAA in-vitro CCc1nc(Cl)ncc1C 59270581 KZVIHMGIQQVEAX-UHFFFAOYSA-N 156.616 2.001 0 50 AEAA in-vitro O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@H]1CC[C@H]12 257356562 IZONPZGBXXQGGL-SQQIUAQRSA-N 180.247 2.143 0 50 AEAA Cc1ccc(C=CC(=O)O)cc1 1857524276 RURHILYUWQEGOS-UHFFFAOYSA-N 162.188 2.093 0 50 AEAA CN[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 1857783356 GQROKMYIWLPGMV-FESBJMALSA-N 179.307 2.421 0 50 AEAA Nc1cccc(Cc2cccc(N)c2)c1 155330 CKOFBUUFHALZGK-UHFFFAOYSA-N 198.269 2.442 0 50 AEAA in-vitro CCNc1ccc(N)c(C)c1C 270834 FQBFYERZNKDIOT-UHFFFAOYSA-N 164.252 2.317 0 50 AEAA CC[C@H](C)N[C@@H](C)CC 1648189 OBYVIBDTOCAXSN-YUMQZZPRSA-N 129.247 2.173 0 50 AEAA CSCSCSC 1658753 PQFOEUXAUYRCAY-UHFFFAOYSA-N 154.325 2.361 0 50 AEAA endogenous,in-man O=Cc1sccc1Cl 2383503 PJOJWMNHMJFFCR-UHFFFAOYSA-N 146.598 2.214 0 50 AEAA in-vitro CN(C)Cc1ccc(Cl)cc1 14218115 OEZKSNAMPUQHNQ-UHFFFAOYSA-N 169.655 2.402 0 50 AEAA COc1ccc([C@@H](O)C(C)C)cc1 32007446 BFMJGRZIBITFRD-NSHDSACASA-N 180.247 2.385 0 50 AEAA Cc1cc(Cl)c(O)c(C(=O)O)c1 39247435 NKZRXVQBLQCTAV-UHFFFAOYSA-N 186.594 2.052 0 50 AEAA CC(=O)[C@@H]1CC2CCC1CC2 39249407 UWZJCLRMLYBUSN-RTBKNWGFSA-N 152.237 2.402 0 50 AEAA in-vitro Cc1nc2cc(N)c(C)cc2s1 66345678 UNMHKVQRNMMFOY-UHFFFAOYSA-N 178.260 2.495 0 50 AEAA Oc1ccc2ncccc2c1F 143890428 SPPPCTGPUNCXFZ-UHFFFAOYSA-N 163.151 2.080 0 50 AEAA Cc1ccc(CN)cc1C1CC1 164944254 UGCIYUNQYWGCIS-UHFFFAOYSA-N 161.248 2.331 0 50 AEAA Cc1ccc2[nH]c3cc[nH]c(=O)c3c2c1 238493456 YFELRUOENLKRRO-UHFFFAOYSA-N 198.225 2.318 0 50 AEAA CCC1(N2CCCCC2)CCNCC1 536952080 AOPASXADLVRJFU-UHFFFAOYSA-N 196.338 2.005 0 50 AEAA Cc1nc2ccc(N)cc2s1 236086 HFUJOSYKJMNSFQ-UHFFFAOYSA-N 164.233 2.187 0 50 AEAA in-vitro COc1cc(C)c(C=O)c(C)c1 330144 ZFINNXSRPCWLHX-UHFFFAOYSA-N 164.204 2.125 0 50 AEAA in-vitro Cc1ccc(SCC(=O)O)cc1 343061 XCRDQVBOVYWDPH-UHFFFAOYSA-N 182.244 2.172 0 50 AEAA in-vitro CCOc1ccc(NC(=O)CC)cc1 362577 HRLXPZIYSKPJFR-UHFFFAOYSA-N 193.246 2.434 0 50 AEAA O=CNc1ccc(C(F)(F)F)cc1 1595333 VBKNPSYHKKJAFB-UHFFFAOYSA-N 189.136 2.274 0 50 AEAA in-vitro CCCCOc1ccccc1N 1685534 IRTONKUCLPTRNS-UHFFFAOYSA-N 165.236 2.448 0 50 AEAA in-vitro CC(C)Oc1ccccc1 1841064 ZYNMJJNWXVKJJV-UHFFFAOYSA-N 136.194 2.474 0 50 AEAA in-vitro CSCc1ccc(C(=O)O)cc1 3415976 RRZKHKRMPGMOFO-UHFFFAOYSA-N 182.244 2.248 0 50 AEAA in-vitro Nc1ccc2cc(N)ccc2c1 3844718 GOGZBMRXLADNEV-UHFFFAOYSA-N 158.204 2.004 0 50 AEAA CCCC[C@]1(O)C[C@H](C)N(C)C[C@@H]1C 4611542 PPZFTLDTFSBLGL-SRVKXCTJSA-N 199.338 2.268 0 50 AEAA CC(C)NCCc1ccccc1 10436473 HNPAEWJKFXEUDW-UHFFFAOYSA-N 163.264 2.227 0 50 AEAA in-vitro Fc1cc(F)c(S)cc1F 36533048 ODVDATKZUNPWNS-UHFFFAOYSA-N 164.151 2.393 0 50 AEAA Cc1cc2ccsc2n1CC(=O)O 1857783978 ZAMBDOWSZWYYJV-UHFFFAOYSA-N 195.243 2.096 0 50 AEAA NNc1cc(Cl)ccc1Cl 157321 LZKWWERBNXLGLI-UHFFFAOYSA-N 177.034 2.279 0 50 AEAA in-vivo Cc1c(CO)[nH]c2ccc(F)cc12 250108 YLRLBPLIQUGFEP-UHFFFAOYSA-N 179.194 2.108 0 50 AEAA CC(=O)OC[C@H]1C[C@@H]1c1ccccc1 295698 NJRPHCOIPZNJRF-VXGBXAGGSA-N 190.242 2.353 0 50 AEAA CC(C)=C(C)C 1699369 WGLLSSPDPJPLOR-UHFFFAOYSA-N 84.162 2.363 0 50 AEAA in-vitro NCc1cccc2ccccc12 1745892 NVSYANRBXPURRQ-UHFFFAOYSA-N 157.216 2.299 0 50 AEAA in-vivo O=C(O)CCCOc1cccc(F)c1 6678582 IWYAMFRULTXSGV-UHFFFAOYSA-N 198.193 2.069 0 50 AEAA in-vitro CN(C)c1ccc(C(F)(F)F)cn1 20224050 QJBWCTIYNAUNGO-UHFFFAOYSA-N 190.168 2.166 0 50 AEAA in-vitro C/C=C\CCC 49952253 RYPKRALMXUUNKS-HYXAFXHYSA-N 84.162 2.363 0 50 AEAA in-vitro C1=C[C@H]2CC=C[C@H]2C1 71785573 VRHOGTVMWMQIIC-JGVFFNPUSA-N 106.168 2.139 0 50 AEAA O=C(CC(=O)C(F)F)c1ccccc1 100020659 JTIPWONXTZMDOK-UHFFFAOYSA-N 198.168 2.094 0 50 AEAA CC1(C)OC(=O)N[C@@H]1c1ccccc1 396164 HSQRCAULDOQKPF-SECBINFHSA-N 191.230 2.246 0 50 AEAA in-vitro CC[C@H](C(=O)OC)c1ccccc1 399772 PPIQQNDMGXNRFA-JTQLQIEISA-N 178.231 2.353 0 50 AEAA in-vitro Clc1ncnc(Cl)c1Cl 1694093 AUWPHGWEYHEAIG-UHFFFAOYSA-N 183.425 2.437 0 50 AEAA C[C@H]1COC2(CCCCC2)O1 4578511 LKGNKCNAPNUZCM-QMMMGPOBSA-N 156.225 2.082 0 50 AEAA CC1(C)C(=O)O[C@@H]2CCCC[C@@H]21 71773257 UDPKLAUFIVDXJR-JGVFFNPUSA-N 168.236 2.128 0 50 AEAA FC(F)(F)[C@H]1CC2(CCC2)CN1 1536221946 PCMODEZHVIUDLX-ZCFIWIBFSA-N 179.185 2.081 0 50 AEAA C[C@H]1CC[C@H](NC2CCC(O)CC2)C1 214789 RRUVGSWTIMCTJM-VOBJUBJWSA-N 197.322 2.068 0 50 AEAA O=C(c1ccccc1)c1ccccn1 266424 GCSHUYKULREZSJ-UHFFFAOYSA-N 183.210 2.313 0 50 AEAA in-vitro Nc1ccc(NCc2ccccc2)nc1 19091159 RXIMIBAZIQKSFF-UHFFFAOYSA-N 199.257 2.276 0 50 AEAA in-vitro O=Cc1ccc(F)c(N2CCCC2)c1 42684456 MSDFLEONWSSNMO-UHFFFAOYSA-N 193.221 2.238 0 50 AEAA in-vitro CCOc1cc(Cl)ccc1O 75563119 XZRKFIXMGXKTAF-UHFFFAOYSA-N 172.611 2.444 0 50 AEAA O=C(O)[C@H]1CC[C@H](C(F)(F)F)CC1 100008404 LMEAZIIFLVDISW-OLQVQODUSA-N 196.168 2.440 0 50 AEAA in-vitro C1=CC[C@]23CCCC[C@]2(C1)CNC3 101037136 OOPGCDRVXQLGPA-VXGBXAGGSA-N 177.291 2.486 0 50 AEAA Clc1nncc2ccsc12 144515770 GRWGIQKVUKVOQF-UHFFFAOYSA-N 170.624 2.345 0 50 AEAA CC(C)(C)NC[Si](C)(C)C 169952031 DHZPTXMPOAJTNM-UHFFFAOYSA-N 159.349 2.252 0 50 AEAA O=C(O)[C@@H]1C[C@H]2CC[C@@H]1CC2(F)F 1875357877 AEEUBFLZOQDFEX-FSDSQADBSA-N 190.189 2.143 0 50 AEAA CCNC(=O)c1ccc(Cl)cc1 1598579 TXRYLYLDCHDRSJ-UHFFFAOYSA-N 183.638 2.090 0 50 AEAA NCc1c(F)ccc(F)c1Cl 2382101 KDAQEMQCJMFSEP-UHFFFAOYSA-N 177.581 2.077 0 50 AEAA in-vitro CC(C)Oc1ccccc1O 2504349 ZNCUUYCDKVNVJH-UHFFFAOYSA-N 152.193 2.179 0 50 AEAA endogenous,in-man O=C(O)Cc1ccc(Cl)s1 3750852 QAHATWMAZYFBSC-UHFFFAOYSA-N 176.624 2.029 0 50 AEAA in-vitro CNCCOc1c(C)cc(C)cc1C 19094275 DLWTWBCLYGSACJ-UHFFFAOYSA-N 193.290 2.210 0 50 AEAA in-vitro C[C@@]1(c2ccccc2)NCCS1 71785232 XJJXLHLQVUIRFW-SNVBAGLBSA-N 179.288 2.196 0 50 AEAA CC1(C)CC2C3C(C1)C23 71785778 PLTJTURYYREFES-UHFFFAOYSA-N 122.211 2.298 0 50 AEAA COC(=O)/C=C/c1ccc(F)c(F)c1 124238797 MZOUEZAMZJVMKH-HWKANZROSA-N 198.168 2.151 0 50 AEAA in-vitro COc1cccc(OC)c1SC 142946 UASQOZQFGVJMFY-UHFFFAOYSA-N 184.260 2.426 0 50 AEAA CNCc1cccc(C(F)(F)F)c1 161982 JFLPPELZYKHKQZ-UHFFFAOYSA-N 189.180 2.425 0 50 AEAA in-vitro C[C@@H](c1ccccc1)N(C)N=O 5735466 BSVVIIHAZGTBGJ-QMMMGPOBSA-N 164.208 2.361 0 50 AEAA Oc1cc(F)cc(Br)c1 12957254 JCPJGUPQZDEZQH-UHFFFAOYSA-N 190.999 2.294 0 50 AEAA in-vitro CNCCOc1ccc(C)cc1Cl 19094195 QOWIGHXLOKJSCR-UHFFFAOYSA-N 199.681 2.247 0 50 AEAA in-vitro Cc1cccc(NCCC(=O)O)c1C 20376709 LCADQGIFVXTRTI-UHFFFAOYSA-N 193.246 2.190 0 50 AEAA COc1nc2ccccc2nc1Cl 21985111 TTXKLKHPMYZIAE-UHFFFAOYSA-N 194.621 2.292 0 50 AEAA Nc1ccnc(-c2ccc(F)cc2)c1 47203676 IEBCJUDHPGHCAD-UHFFFAOYSA-N 188.205 2.470 0 50 AEAA in-vitro NCC(F)(F)c1ccc(Cl)cc1 95764059 FKSAXFLYFHIUDO-UHFFFAOYSA-N 191.608 2.391 0 50 AEAA in-vitro Cc1cc2oc(=O)cc(O)c2cc1C 57835 AYHZQBMBPNZPEY-UHFFFAOYSA-N 190.198 2.115 0 50 AEAA biogenic,in-vitro Nc1cccc(CCc2ccccn2)c1 267261 UJFFAAQNLMNRIM-UHFFFAOYSA-N 198.269 2.449 0 50 AEAA in-vitro C=CP(=O)(OCC)OCC 1845832 DREPONDJUKIQLX-UHFFFAOYSA-N 164.141 2.396 0 50 AEAA O=C(O)C1=Cc2ccccc2OC=C1 8804330 YUXCMLDLILCXJV-UHFFFAOYSA-N 188.182 2.061 0 50 AEAA in-vitro NNc1ccc(-c2ccccc2)nc1 34545916 ARFXGMVPEUZOHR-UHFFFAOYSA-N 185.230 2.034 0 50 AEAA Cc1c(CN)cccc1C(F)(F)F 38529679 WXYVXJSOJCMWGN-UHFFFAOYSA-N 189.180 2.473 0 50 AEAA C[C@H](C(=O)O)c1c(F)cccc1F 69758794 JEOKHTAAVBOFKM-YFKPBYRVSA-N 186.157 2.153 0 50 AEAA in-vitro O[C@@H]1C=C2[C@H]3CCC[C@@H](C3)[C@H]2C1 101080893 GPIVXAKVGUQXEF-WYOJIJJFSA-N 164.248 2.114 0 50 AEAA c1cnc(-n2ccc3ccccc32)nc1 169145171 CNAQMKUJWYJTRY-UHFFFAOYSA-N 195.225 2.421 0 50 AEAA Cc1ccc2nc(N)nc(Cl)c2c1 214755013 GIUGZAASFNBKON-UHFFFAOYSA-N 193.637 2.174 0 50 AEAA CO[C@H]1CC(=O)CC[C@H]1C(C)(C)C 725362456 SGQKUSHZZRQBDI-ZJUUUORDSA-N 184.279 2.417 0 50 AEAA Cc1cnnc(-c2ccncc2)c1C 2356136746 HTZAQOKRNKABIP-UHFFFAOYSA-N 185.230 2.155 0 50 AEAA CC(=O)Nc1ccc(F)c(F)c1F 79075 YHTIZYPWNFRADV-UHFFFAOYSA-N 189.136 2.062 0 50 AEAA C[C@@H]1CNc2ccccc2C1 11633165 BUZMGUAGCNSWQB-QMMMGPOBSA-N 147.221 2.291 0 50 AEAA in-vitro N[C@@H](c1ccccc1)C1CCC1 19415850 YVAXXHNMTBNQFD-NSHDSACASA-N 161.248 2.487 0 50 AEAA in-vitro Clc1ccc2ncccc2n1 34478768 JUYRQGHDOBBUEA-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro COC(=O)N1C[C@@]2(C)CC=CC[C@@]12C 45069622 FFYYCORKNXYQEX-GHMZBOCLSA-N 195.262 2.183 0 50 AEAA c1cc(-c2noc(C3CC3)n2)ccn1 84846963 QJWVSVUHRHIFNE-UHFFFAOYSA-N 187.202 2.009 0 50 AEAA CC1(C)C[C@H](O)[C@H]2C[C@H]1C2(C)C 238249488 NAPJKRFCVPSZKH-HRDYMLBCSA-N 168.280 2.440 0 50 AEAA Cc1cc(C)c(O)c(C)c1 967332 BPRYUXCVCCNUFE-UHFFFAOYSA-N 136.194 2.317 0 50 AEAA endogenous,in-man CC(=O)c1ccc2[nH]ccc2c1 2004636 GOFIUEUUROFVMA-UHFFFAOYSA-N 159.188 2.371 0 50 AEAA in-vitro CCCC(=O)O[C@@H](C)CC 2030984 QJHDFBAAFGELLO-ZETCQYMHSA-N 144.214 2.128 0 50 AEAA in-vitro O=Cc1cccc(C(F)(F)F)c1O 2510733 ZUNOXMJBNMKYOM-UHFFFAOYSA-N 190.120 2.224 0 50 AEAA in-vitro Cc1cc(C)cc(SCCO)c1 2511114 XYWRMYBOBPDQHW-UHFFFAOYSA-N 182.288 2.388 0 50 AEAA CC1CCN(c2ccncc2)CC1 5192042 FGWQRDGADJMULT-UHFFFAOYSA-N 176.263 2.318 0 50 AEAA O=C(O)C1(c2ccccc2Cl)CC1 9280434 CODFVANRHMDSSS-UHFFFAOYSA-N 196.633 2.456 0 50 AEAA in-vitro Cc1cc(NCc2ccccc2)ncn1 11617336 QFUMHOKQQJCWMT-UHFFFAOYSA-N 199.257 2.397 0 50 AEAA Fc1ccc([C@H]2CNCCS2)cc1 22200536 HMTJELZUGFKLFU-SNVBAGLBSA-N 197.278 2.203 0 50 AEAA in-vitro COC(=O)c1c[nH]c2ccc(F)cc12 26894713 FVCOPMDCKPXHDZ-UHFFFAOYSA-N 193.177 2.094 0 50 AEAA in-vitro Cc1cc(N)c(F)cc1Cl 34239132 KENAMMSVUHVEOL-UHFFFAOYSA-N 159.591 2.370 0 50 AEAA CSc1cc(C)ccn1 38362846 DLQOCRQNPSGPSR-UHFFFAOYSA-N 139.223 2.112 0 50 AEAA Cc1cc(C(F)(F)F)cc(N)c1O 575728271 MDLLZQFPVQZPKU-UHFFFAOYSA-N 191.152 2.302 0 50 AEAA C1CC([C@@H]2CCCNCC2)C1 584880136 LGIBFKOBVKPOCG-SNVBAGLBSA-N 153.269 2.176 0 50 AEAA in-vitro COc1ccc(Cl)cc1C(=O)O 164654 HULDRQRKKXRXBI-UHFFFAOYSA-N 186.594 2.047 0 50 AEAA in-vitro CCN(CC)c1cccc(O)c1 388040 WAVOOWVINKGEHS-UHFFFAOYSA-N 165.236 2.238 0 50 AEAA C1=CC=CCC=C1 2034827 CHVJITGCYZJHLR-UHFFFAOYSA-N 92.141 2.059 0 50 AEAA in-vitro Clc1ccc([C@@H]2CO2)cc1 2571277 IBWLXNDOMYKTAD-QMMMGPOBSA-N 154.596 2.411 0 50 AEAA in-vitro Clc1nccc2ccncc12 39390952 UIQLQYQMGHYABX-UHFFFAOYSA-N 164.595 2.283 0 50 AEAA in-vitro Brc1cn2ccccc2n1 40448744 GZMVKXPKVWQQLO-UHFFFAOYSA-N 197.035 2.097 0 50 AEAA in-vitro CCOc1ncc(C)cc1Cl 150175200 BLMOIHJXSYGXNU-UHFFFAOYSA-N 171.627 2.442 0 50 AEAA O=C1NCCC1(CC1CC1)CC1CC1 238640754 APYWYQZAOPBPIT-UHFFFAOYSA-N 193.290 2.093 0 50 AEAA CC(=O)c1ccc(F)c(F)c1C 263623680 JQVOGUZJJKOOSN-UHFFFAOYSA-N 170.158 2.476 0 50 AEAA CNc1cccc(-c2c[nH]nc2C)c1 725272202 NESAJWVWLMVCPK-UHFFFAOYSA-N 187.246 2.427 0 50 AEAA CC1(C)C[C@@H](C(=O)O)[C@H]1C(F)(F)F 1535645133 VZRKXLVQOHACJO-RFZPGFLSSA-N 196.168 2.296 0 50 AEAA