smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C(=C/c1ccncc1)\c1ccccc1 1036714 QKHRGPYNTXRMSL-VOTSOKGWSA-N 181.238 3.252 0 50 AGAA O[C@@H]1/C=C\CCCCCCCCC1 39238891 HNTAJRDNEDXPDP-VPUINMBXSA-N 182.307 3.428 0 50 AGAA c1ccc2c(c1)CNc1ccccc1-2 1577089 YQQRKUQVFWYEPV-UHFFFAOYSA-N 181.238 3.279 0 50 AGAA C1=C[C@H]2c3ccccc3[C@H]3[C@H]1C=C[C@H]32 101036770 SPYWZDSAIBRYMN-DGFQIJBJSA-N 180.250 3.239 0 50 AGAA C[C@H]1CCCN(C)[C@H]1c1ccccc1 261361573 ZSHRGPXLYZNBCR-WCQYABFASA-N 189.302 3.089 0 50 AGAA Nc1ccc(/C=C/[C@@H]2C=CC=CC2)cc1 1232425 AKYSKUJKWIDLEY-NNNHXZLVSA-N 197.281 3.414 0 50 AGAA CC(C)(C)PC(C)(C)C 2504674 CRHWEIDCXNDTMO-UHFFFAOYSA-N 146.214 3.262 0 50 AGAA in-vitro CCCC[C@@H]1Cc2ccccc2C1=O 2387233 AWYXNIWXOXKRDQ-LLVKDONJSA-N 188.270 3.232 0 50 AGAA Cc1ccc(-c2ccccc2)cc1O 35564985 CAPGYRYSLXORFK-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro COc1ccc(C(F)F)c(C)c1C 263624873 UVLXKWQGJJAIOD-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA CO[C@@H]1CCSC1=C1CCCCC1 43198844 WGFHXSAMNKKYFI-SNVBAGLBSA-N 198.331 3.357 0 50 AGAA C=C1C=CCCCCC=C1 254397801 ISHONFPPNRMYIQ-UHFFFAOYSA-N 134.222 3.229 0 50 AGAA Cc1cc2[nH]ccc2cc1Cl 14985749 LJCGPVBAKRGTSE-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro C1=CC[C@]23C=C[C@]2(C1)C[C@H]1C[C@@H]1C3 101037674 QSNBNABVKXWMBV-FDYHWXHSSA-N 172.271 3.309 0 50 AGAA CC(C)CC(=O)CCc1ccccc1 1609602 SHOGWIDFQWGDID-UHFFFAOYSA-N 190.286 3.234 0 50 AGAA in-vitro COCc1ccc(C(C)(C)C)cc1 2173789 PNMIQNQBKODIPP-UHFFFAOYSA-N 178.275 3.131 0 50 AGAA Cc1cc(OC(F)(F)F)ccc1F 16125803 LDJIIVLZXUJESW-UHFFFAOYSA-N 194.127 3.033 0 50 AGAA in-vitro Cc1ccc2c(c1)C(C)(C)CCN2 85221242 RDKAHMCUWYYTGY-UHFFFAOYSA-N 175.275 3.088 0 50 AGAA in-vitro CCCCCOC(=O)c1ccccc1 2038955 QKNZNUNCDJZTCH-UHFFFAOYSA-N 192.258 3.034 0 50 AGAA Oc1ccc2oc3c(c2c1)CCCC3 3628328 DLFLWVYSSLYVBK-UHFFFAOYSA-N 188.226 3.017 0 50 AGAA in-vitro c1ccc2c(c1)Cc1ccccc1-2 968333 NIHNNTQXNPWCJQ-UHFFFAOYSA-N 166.223 3.258 0 50 AGAA in-vitro C[C@@H]1CC[C@@H](C)[C@H](C)C1 1699431 VCJPCEVERINRSG-IWSPIJDZSA-N 126.243 3.079 0 50 AGAA in-vitro CC(C)(C(F)(F)F)C(F)(F)F 59286080 ONNGDXIHDFMCJB-UHFFFAOYSA-N 180.091 3.137 0 50 AGAA c1ccc2c(c1)Cc1ccccc1O2 967535 GJCOSYZMQJWQCA-UHFFFAOYSA-N 182.222 3.383 0 50 AGAA in-vitro NC1(c2ccccc2)CCCCCC1 1563308 LTWBQSVETWWOFJ-UHFFFAOYSA-N 189.302 3.195 0 50 AGAA Fc1cc(Cl)c(F)cc1Cl 1706145 ZETUVEHHRFNQKW-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA C[C@H]1CC[C@@H]2C[C@H]1C2(C)C 2539612 XOKSLPVRUOBDEW-DJLDLDEBSA-N 138.254 3.079 0 50 AGAA CCNc1snc2cc(C)ccc12 71773185 XFELHXYMYSUTOS-UHFFFAOYSA-N 192.287 3.037 0 50 AGAA CCOC(=O)CCCCC(C)(C)C 117496280 XOVZVXMDQBUNFD-UHFFFAOYSA-N 186.295 3.156 0 50 AGAA in-vitro CC(C)CNc1cc(F)cc(F)c1 19961695 WBTLKGWDDCTEPR-UHFFFAOYSA-N 185.217 3.033 0 50 AGAA in-vitro CC(C)c1ccc(Cl)cc1C(=O)O 214131513 HIHNXAIDKKRHQL-UHFFFAOYSA-N 198.649 3.162 0 50 AGAA CCOc1cc(F)c(C)cc1Cl 261493732 IDZXZHSSBLVYKJ-UHFFFAOYSA-N 188.629 3.186 0 50 AGAA CCCCCC[C@H](CC)C(=O)O 2569688 DMUXSGAKEXSNGN-VIFPVBQESA-N 172.268 3.068 0 50 AGAA C[C@@H](N)c1cc(Cl)ccc1Cl 3705307 IVVIPUWVXFLYSU-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA in-vitro Nc1ccccc1-c1ccccc1F 13495671 FMELKKXQAQGQMA-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro Cc1cc(Cl)c(Cl)cc1O 39259364 YPWZTDHXTALQBZ-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA CC1=CC(C)(C)Nc2ccccc21 3874054 ZNRLMGFXSPUZNR-UHFFFAOYSA-N 173.259 3.294 0 50 AGAA in-vitro Cc1ccc(-c2ccccc2)nc1 13208846 ZYLPQYYLLRBVOK-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro CC[C@@H](C)NC1CCCCCC1 19093840 AHIBWCFSQAGTCK-SNVBAGLBSA-N 169.312 3.097 0 50 AGAA in-vitro CCC[C@H](CC)C[C@@H](CC)CO 32216431 MPSSVYBWYAOYHH-WDEREUQCSA-N 172.312 3.221 0 50 AGAA CC(=O)c1c(Cl)[nH]c2ccccc12 34568355 XHNUCXVVONVJIV-UHFFFAOYSA-N 193.633 3.024 0 50 AGAA in-vitro CC(C)(C)C12CCCC3[C@H]1[C@H]32 101047396 FSYWZDJPEVRNPO-QMFGVRBNSA-N 150.265 3.079 0 50 AGAA [CH]([CH]c1ccccc1)c1ccccc1 136704252 PJANXHGTPQOBST-UHFFFAOYSA-N 180.250 3.492 0 50 AGAA CCCCSC(=O)c1ccccc1 2389872 KXXZPIFZTPWOJJ-UHFFFAOYSA-N 194.299 3.360 0 50 AGAA in-vitro CCNc1cc(Cl)cc(Cl)c1 19911050 UGXXPACFCQWAPG-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro CCCC[C@H](C)CC 2034630 LAIUFBWHERIJIH-MRVPVSSYSA-N 114.232 3.223 0 50 AGAA endogenous,in-man C1=C[C@@H]2CCCc3cccc1c32 2512409 FTHSEFQUTAMMGF-NSHDSACASA-N 156.228 3.133 0 50 AGAA Fc1cc(F)c2c(Cl)ccnc2c1 35731064 ZJTFMBZVSQOTPA-UHFFFAOYSA-N 199.587 3.166 0 50 AGAA in-vitro C[C@@H](c1ccccc1)C(F)(F)F 60247691 LXYXDDCJRHYYKF-ZETCQYMHSA-N 174.165 3.352 0 50 AGAA Cc1ccc(-n2cccc2)c(C)c1 1519656 YXUQRBJIZJZEMC-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA in-vitro c1c2c(cc3c1CCCC3)CCCC2 54962223 LFAYMJXHGYUQNV-UHFFFAOYSA-N 186.298 3.444 0 50 AGAA Clc1ccc([C@@H]2CCCCN2)cc1 2577404 XENUPRVORZDBJW-NSHDSACASA-N 195.693 3.155 0 50 AGAA in-vitro CC[C@@H]1CCC[C@H]2CCCC[C@H]1N2C 101036084 ALSSUGAUSSIJKX-JHJVBQTASA-N 195.350 3.440 0 50 AGAA Fc1cc(C2CC2)cc2ccncc12 498050905 LUHTZZAWGLPNFQ-UHFFFAOYSA-N 187.217 3.251 0 50 AGAA CCC[C@H](C)CC(C)C 2034528 AUKVIBNBLXQNIZ-VIFPVBQESA-N 128.259 3.469 0 50 AGAA in-vitro CNc1c(Cl)cccc1Cl 34329731 FRJFKKCYRHRKRP-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA in-vitro CCCCC1(C(=O)O)CCCCC1 39253389 SQQBGYGZHHXUPZ-UHFFFAOYSA-N 184.279 3.212 0 50 AGAA C[C@H]1CC[C@H](CCCC(=O)O)C1(C)C 95347760 LYFXCRCUENNESS-UWVGGRQHSA-N 198.306 3.314 0 50 AGAA in-vitro C[Si](C)(C)C1[C@@H]2CCC[C@@H]12 169828475 VYHRTWSRYQTMSL-HTQZYQBOSA-N 154.329 3.125 0 50 AGAA CC1(C)CCSc2ccccc21 22008648 UKTQYFIDMREWNQ-UHFFFAOYSA-N 178.300 3.460 0 50 AGAA CCc1cc2ccccc2nc1Cl 801469 YODDHGXTAMHZHI-UHFFFAOYSA-N 191.661 3.451 0 50 AGAA in-vitro Cc1ccsc1[C@@H]1CCCCCN1 3735150 NDUGFZZLFOVAKS-JTQLQIEISA-N 195.331 3.261 0 50 AGAA COC1=Nc2ccccc2[C@H]2C[C@@H]2C=C1 254347579 FSCVQZZIKDDUGS-ONGXEEELSA-N 199.253 3.036 0 50 AGAA Cc1cncc2c(Cl)cccc12 527427058 TWCUKERNERYEDZ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA CC(C)C[C@H](O)C[C@H](C)CC(C)C 1690317 LFEHSRSSAGQWNI-NEPJUHHUSA-N 186.339 3.466 0 50 AGAA Clc1ccc(Cl)c2[nH]ccc12 14986085 WYCCABIEVMZKJK-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA in-vitro C1CCC2(CC2)C2(C1)CC2 71786025 BNGAGYMTAFZQJE-UHFFFAOYSA-N 136.238 3.121 0 50 AGAA CC1=C[C@H]2[C@@H](C1)[C@@H]1C=C(C)[C@@H]2C1 104829615 IYQYZZHQSZMZIG-NOOOWODRSA-N 160.260 3.165 0 50 AGAA in-vitro Cc1ccc(F)c(F)c1C(F)(F)F 263622730 AJLVHXDVFYZSQX-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Oc1ccccc1-c1ccccc1 968134 LLEMOWNGBBNAJR-UHFFFAOYSA-N 170.211 3.059 0 50 AGAA endogenous,in-man CC[C@@H](C)[C@H](C)CC 1699556 RNTWWGNZUXGTAX-HTQZYQBOSA-N 114.232 3.079 0 50 AGAA Cc1ccc2ccsc2c1 2010928 WOGMIMNVXACKEB-UHFFFAOYSA-N 148.230 3.210 0 50 AGAA in-vitro CC(C)NCc1cccc2ccccc12 6883985 LIMYPCKNYIHPHN-UHFFFAOYSA-N 199.297 3.338 0 50 AGAA Cc1ccc2c(Cl)nccc2c1 32501161 VBKBNFQWNBALDD-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CCCCC[C@H]1CC[C@@H](C(=O)O)CC1 102726246 RVLAXPQGTRTHEV-XYPYZODXSA-N 198.306 3.458 0 50 AGAA in-vitro CC(C)(C)c1cc2cc(N)ccc2[nH]1 153968 PKUZLTGNTQQVTH-UHFFFAOYSA-N 188.274 3.048 0 50 AGAA in-vitro Cc1cc(Cl)c(C)nc1Cl 1279111 CKIXVTGXNLASGL-UHFFFAOYSA-N 176.046 3.005 0 50 AGAA CCCC[C@H]1Cc2ccccc2C1=O 4977381 AWYXNIWXOXKRDQ-NSHDSACASA-N 188.270 3.232 0 50 AGAA CC(F)(F)c1ccc(F)cc1F 66330534 IVUPVEUDCZLIRL-UHFFFAOYSA-N 178.128 3.077 0 50 AGAA Oc1cccc(C(F)(F)F)c1Cl 2558676 BGXZMBZFGAIBDH-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro CCO[C@H](C)[C@H]1[C@H]2[C@H](C)CCC[C@H]21 17003979 HTNDOHGCJIWELO-PZWNZHSQSA-N 182.307 3.094 0 50 AGAA Fc1cc(F)cc(CC(F)(F)F)c1 63361062 UXVMFGQFAFZFBW-UHFFFAOYSA-N 196.118 3.070 0 50 AGAA Cc1cnc2[nH]c3ccccc3c2c1 22062778 KZCHBHJWVHWOCE-UHFFFAOYSA-N 182.226 3.025 0 50 AGAA in-vitro Nc1ccc(C2CCCCC2)cc1 1231960 JLNMBIKJQAKQBH-UHFFFAOYSA-N 175.275 3.317 0 50 AGAA in-vitro Cc1ccc(-c2ccc(C=O)cc2)cc1 1257409 BCINBWXQYBLSKO-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro CCCCCC(=O)C=C(C)C 31622892 LVVHLEIGMGTYJL-UHFFFAOYSA-N 154.253 3.102 0 50 AGAA Cc1cccc(C(F)(F)F)c1F 66325519 JQJROTAJVIREBJ-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro C[C@H]1CCC[C@@H]2[C@@H](C)[C@@]12C 101138116 SDBSKZZVLNEBJW-SGIHWFKDSA-N 138.254 3.079 0 50 AGAA CCC/C=C/C(C)(C)C 2168404 BQOCYCICSYUPRF-BQYQJAHWSA-N 126.243 3.389 0 50 AGAA in-vitro Cc1ccc(Cl)c(C=O)c1Cl 78136891 MSZRBMZQLCUACG-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA in-vitro CCCCN[C@H](C)c1ccccc1 1693375 SHHMVRIBSOJMCK-LLVKDONJSA-N 177.291 3.137 0 50 AGAA in-vitro CC(C)(C)[C@@H]1CC=CCC1 2038770 PJTMQLHFQYFBBB-SECBINFHSA-N 138.254 3.389 0 50 AGAA in-vitro C[C@H]1CC(C)(C)NCc2ccccc21 2133741 DVSDFKWNHPZIDC-JTQLQIEISA-N 189.302 3.062 0 50 AGAA biogenic,in-vitro CC[C@H]1CCCC[C@H]1C 2034443 XARGIVYWQPXRTC-BDAKNGLRSA-N 126.243 3.223 0 50 AGAA CCNc1ccc(Cl)cc1Cl 19772232 XPCHQESFRULWBG-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro CCCNc1ccc(F)c(Cl)c1 20429752 ZKQXDGHOCZKSSM-UHFFFAOYSA-N 187.645 3.301 0 50 AGAA Cc1cc2ccccc2nc1Cl 162139 UMYPPRQNLXTIEQ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro Cc1ccc([C@@H]2CCCCN2)c(C)c1 2582639 UGFJMPOSDNWMOV-ZDUSSCGKSA-N 189.302 3.118 0 50 AGAA CCCCCc1nc2ccccc2[nH]1 8625490 OYGJENONTDCXGW-UHFFFAOYSA-N 188.274 3.296 0 50 AGAA COc1cccc(Cl)c1Cl 388360 HFEASCCDHUVYKU-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA in-vitro O=C1CCCCCC12CCCCC2 1722060 KCDWPGLRMHNEPK-UHFFFAOYSA-N 180.291 3.470 0 50 AGAA in-vitro O=C(CC1CCCC1)c1ccccc1 36432743 SNPILNPIIQCQFR-UHFFFAOYSA-N 188.270 3.450 0 50 AGAA in-vitro CCCCOc1ncc(C)cc1Cl 261494441 XQSLSENWCFUVDV-UHFFFAOYSA-N 199.681 3.222 0 50 AGAA Nc1ccc(/C=C/[C@H]2C=CC=CC2)cc1 1232427 AKYSKUJKWIDLEY-SYTKJHMZSA-N 197.281 3.414 0 50 AGAA CCC[C@@H](C)[C@H](C)CC 1606158 MAKRYGRRIKSDES-RKDXNWHRSA-N 128.259 3.469 0 50 AGAA endogenous,in-man Cc1ccc(Oc2ccccc2N)cc1 1617604 CBFBLDXMJDSGJZ-UHFFFAOYSA-N 199.253 3.370 0 50 AGAA in-vitro O=C(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 1707759 RMHYEJKELLBHSV-WXHSDQCUSA-N 198.265 3.082 0 50 AGAA C[C@@]1(O)CCCCC12CCCCC2 225825888 WQGLFRCXIMPVEQ-LLVKDONJSA-N 182.307 3.262 0 50 AGAA CSC(=S)Nc1ccc(C)cc1 285022 REZSHMNTHXMXJM-UHFFFAOYSA-N 197.328 3.055 0 50 AGAA O=C(Cc1ccccc1)c1ccccc1 1504261 OTKCEEWUXHVZQI-UHFFFAOYSA-N 196.249 3.112 0 50 AGAA in-vitro Oc1cccc(C2CCCCC2)c1 2012894 WFKNYMUYMWAGCV-UHFFFAOYSA-N 176.259 3.440 0 50 AGAA Cc1cc(F)c(F)c(C(F)F)c1 263623219 FRFMRELNCZXPOH-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Cc1cc2ccccc2s1 1561920 BLZKSRBAQDZAIX-UHFFFAOYSA-N 148.230 3.210 0 50 AGAA in-vitro CC1(C)[C@@H](O)CC[C@@]2(C)CC=CC[C@H]12 4831121 XUUUMEITYRJSBU-NTZNESFSSA-N 194.318 3.140 0 50 AGAA Cc1c(Cl)cccc1N1CCCC1 16677924 YJEJQJIFRRQPGO-UHFFFAOYSA-N 195.693 3.249 0 50 AGAA CCC/C=C\C(C)(C)C 79428429 BQOCYCICSYUPRF-FPLPWBNLSA-N 126.243 3.389 0 50 AGAA CCCCc1ccccc1 1586756 OCKPCBLVNKHBMX-UHFFFAOYSA-N 134.222 3.029 0 50 AGAA in-man CCCCCOc1ccccc1C=O 1695466 KPLIYWNHNIPFQR-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA Oc1ccccc1CCc1ccccc1 3844625 DMAXMXPDVWTIRV-UHFFFAOYSA-N 198.265 3.177 0 50 AGAA CC[C@]1(C)CCc2ccccc2C1=O 71773279 QTXDHDMDTNNZQJ-CYBMUJFWSA-N 188.270 3.232 0 50 AGAA Cc1cccc2sc(Cl)nc12 2455686 NYNLRPVNVRAELQ-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA Nc1cc(Cl)cc(Cl)c1Cl 2598931 MOTBXEPLFOLWHZ-UHFFFAOYSA-N 196.464 3.229 0 50 AGAA in-vitro c1ccc(-c2nc3ccccc3[nH]2)cc1 1932 DWYHDSLIWMUSOO-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA biogenic,in-vitro FC(F)c1ccccc1Cl 140701477 DPMUMVWGXMWEHX-UHFFFAOYSA-N 162.566 3.278 0 50 AGAA Cc1nc2cc(Cl)ccc2s1 294925 XCALAYIRFYALSX-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro CCOc1c(F)ccc(Cl)c1F 261493801 JPYMIERIYHRFGA-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA CC[C@@H](C)c1ccc(NC(C)=O)cc1 60683 JKXFRPRYOUDIED-SECBINFHSA-N 191.274 3.159 0 50 AGAA Cc1cncc(-c2ccccc2)c1 32208636 VPFKZMSXKPTQJG-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro C[C@H](O)CC(C)(C)C1CCCCC1 82817029 PEJSFAQUFGPFDG-JTQLQIEISA-N 184.323 3.364 0 50 AGAA CCCCCC[C@H](O)CCC 1641048 DTDMYWXTWWFLGJ-SNVBAGLBSA-N 158.285 3.118 0 50 AGAA in-vitro Oc1cc(C(F)(F)F)ccc1Cl 2566263 SUIZARUATMVYRT-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA C[C@@H]1CC(C2CCCCC2)C[C@@H](C)N1 307539702 YUIJTCJCPGOFSQ-GHMZBOCLSA-N 195.350 3.343 0 50 AGAA Cc1n[nH]cc1-c1ccc(Cl)cc1 141317 GIPOXCHFUQCEPZ-UHFFFAOYSA-N 192.649 3.039 0 50 AGAA in-vitro Cc1cc(C)c(-n2cccc2)c(C)c1 4237795 VSUNUXMFHZNGKX-UHFFFAOYSA-N 185.270 3.403 0 50 AGAA in-vitro CCN(CC)C(C)(C)c1ccccc1 32220487 YEBNYJIUJAOKER-UHFFFAOYSA-N 191.318 3.264 0 50 AGAA O=C1CCSc2ccc(Cl)cc21 106039 OKHUUKHZUNKSQA-UHFFFAOYSA-N 198.674 3.019 0 50 AGAA biogenic,in-vitro O=C(c1ccsc1)c1ccsc1 481523 RMMZGPSYPUIIRO-UHFFFAOYSA-N 194.280 3.041 0 50 AGAA Cc1ccc(-c2cscn2)cc1 1520032 KHTXVFJHWRJTOR-UHFFFAOYSA-N 175.256 3.119 0 50 AGAA in-vitro Clc1ccc(Cl)c(Cl)n1 2033905 GPAKJVMKNDXBHH-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro CC(C)=CCOc1ccccc1 3124990 UVMBQNGBJXHCNP-UHFFFAOYSA-N 162.232 3.032 0 50 AGAA CCCCOc1cccc(F)c1F 16159593 HYDIPEHDSUNHPA-UHFFFAOYSA-N 186.201 3.144 0 50 AGAA in-vitro c1ccc2[s+]csc2c1 16382799 WGHQUJVDEAGKKT-UHFFFAOYSA-N 153.251 3.244 0 50 AGAA in-vitro CNc1cc(C(C)C)ccc1C 1692498 OLZOMDFJRJXSBO-UHFFFAOYSA-N 163.264 3.160 0 50 AGAA in-vitro CC[C@H](C)CC(C)(C)C 2018310 AFTPEBDOGXRMNQ-QMMMGPOBSA-N 128.259 3.469 0 50 AGAA c1ccc2c3c([nH]c2c1)CCCCC3 5517707 XZUJMYLNFZHNLP-UHFFFAOYSA-N 185.270 3.437 0 50 AGAA biogenic CC(C)c1cccc(Cl)c1 75838882 MCGSDKVOKTWDRB-UHFFFAOYSA-N 154.640 3.463 0 50 AGAA Cc1ccc(C(=O)C(C)(C)C)cc1 2172236 ZYWGAHRBGCEFAO-UHFFFAOYSA-N 176.259 3.224 0 50 AGAA in-vitro Cc1cccc(F)c1C(F)(F)F 67800051 BDRSGTNFYVPJFJ-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA c1ccc2[nH]c(-c3ccncc3)cc2c1 1519035 VYNRDXHIIRNEKU-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vitro Cc1ccccc1-c1ccccn1 5420291 GRTWYIODJKVPEV-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA C[C@@H]1C(=O)CC[C@]2(C)CCCC[C@H]12 16929116 QRVYMYQHRABGQW-UMNHJUIQSA-N 180.291 3.182 0 50 AGAA CCCC(=O)c1cc(C)ccc1C 32919453 ZDQVLVGNNCOQLW-UHFFFAOYSA-N 176.259 3.286 0 50 AGAA CC(C)COc1ccccc1Cl 39212390 UJVKKWVLMCDZDA-UHFFFAOYSA-N 184.666 3.375 0 50 AGAA CCC(=O)c1ccc(Cl)cc1F 60122501 DKKIZMJWBRRHOG-UHFFFAOYSA-N 186.613 3.072 0 50 AGAA C1=C\CCCCCCC/1 71785494 BESIOWGPXPAVOS-UPHRSURJSA-N 124.227 3.287 0 50 AGAA c1ccc2c(c1)NCC1CCC2CC1 1857783556 XZRMRGIMDNRLDL-UHFFFAOYSA-N 187.286 3.386 0 50 AGAA CC1=C(C)C(C)C(C)=C1C 1756689 WQIQNKQYEUMPBM-UHFFFAOYSA-N 136.238 3.309 0 50 AGAA in-vitro CCCCCCOC(=O)[C@@H](C)CC 2030900 YUECNVSODFDKOQ-JTQLQIEISA-N 186.295 3.156 0 50 AGAA endogenous,in-man CCCCC(=O)c1cccs1 12359188 KJMPRCVRMAHTBR-UHFFFAOYSA-N 168.261 3.121 0 50 AGAA Cc1c(N)cc(Cl)cc1C(C)C 95643265 XAJOSZUGWBKOBC-UHFFFAOYSA-N 183.682 3.354 0 50 AGAA in-vitro C[C@@H]1[C@@H](NCC(C)(C)C)CCC[C@H]1C 238860527 ZSHFXXYWTSELIO-WOPDTQHZSA-N 197.366 3.447 0 50 AGAA C[C@@H](O)c1ccc(Cl)c(Cl)c1 393620 VZTGSONNNMGQNQ-RXMQYKEDSA-N 191.057 3.047 0 50 AGAA in-vitro CC1(c2ccccc2)CCC(=O)CC1 39188462 XPRFFLCYHYODMZ-UHFFFAOYSA-N 188.270 3.087 0 50 AGAA C1=C2[C@H]3CC[C@@H](C3)[C@@]23CC[C@H]1C3 101052118 AWRCUUIWIQIFDR-WDCWCFNPSA-N 160.260 3.143 0 50 AGAA C[C@H]1[C@H](C)CCC[C@H]1NCC(C)(C)C 238860526 ZSHFXXYWTSELIO-GRYCIOLGSA-N 197.366 3.447 0 50 AGAA Fc1ccccc1-c1ccccc1 1706194 KLECYOQFQXJYBC-UHFFFAOYSA-N 172.202 3.493 0 50 AGAA in-vitro Cc1ccc([C@@H](N)c2ccccc2)cc1 4200370 UHPQFNXOFFPHJW-AWEZNQCLSA-N 197.281 3.043 0 50 AGAA in-vitro Oc1ccc(-c2ccccc2)cc1F 13840548 YTFYLPMGFTYAPF-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro CCOc1cc(Cl)ccc1Cl 33608164 OVAZWESSMNUVSU-UHFFFAOYSA-N 191.057 3.392 0 50 AGAA CC1=CCC[C@@]2(CC[C@@H](C)CO2)C1 43763293 UBDJPPXBXBGYSN-VXGBXAGGSA-N 180.291 3.302 0 50 AGAA Cc1ccc(-c2ccc(O)cc2)cc1 1236437 DDZACMDGXVXOOH-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro CCCCCCO[C@H]1CCCCO1 3121786 LMUWFXQGRIPPJK-LLVKDONJSA-N 186.295 3.110 0 50 AGAA CC(C)n1ccc2c(C=O)cccc21 166255609 KBPCAUHQODEYJQ-UHFFFAOYSA-N 187.242 3.035 0 50 AGAA CCc1cccc(Br)c1 2530963 ZRFJYAZQMFCUIX-UHFFFAOYSA-N 185.064 3.012 0 50 AGAA c1ccc(-c2ccc3[nH]ncc3c2)cc1 2547561 JQHTYMOOIFVIJV-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vitro ClC1=CCCC=CCC1 113275585 PHQVPLFRGMMSCP-UHFFFAOYSA-N 142.629 3.239 0 50 AGAA CC[C@H](C(=O)O)[C@@H]1C[C@@H](C)C[C@@H](C)C1 252593760 GBJFKPNVKOAZAJ-ZDCRXTMVSA-N 198.306 3.170 0 50 AGAA CCCOc1cc(C)cc(Cl)c1 261494292 UJKWUNXSMOCIOF-UHFFFAOYSA-N 184.666 3.437 0 50 AGAA CC(=O)c1ccc(Cl)cc1Cl 1665976 XMCRWEBERCXJCH-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA OC1CCC(C2CCCCC2)CC1 1673039 AFKMHDZOVNDWLO-UHFFFAOYSA-N 182.307 3.118 0 50 AGAA in-vitro CCC(=O)[C@](C)(CC)c1ccccc1 3137144 SYCUVOGGYGSUSC-CYBMUJFWSA-N 190.286 3.333 0 50 AGAA CN(Cc1ccccc1)c1ccccc1 1555288 LXZGVFCKZRHKMU-UHFFFAOYSA-N 197.281 3.323 0 50 AGAA in-vitro CCCCC=C(C)C 1680035 WEPNJTDVIIKRIK-UHFFFAOYSA-N 112.216 3.143 0 50 AGAA CC(C)Cc1cccc(CC(C)C)n1 3107418 SQFGWKWMFKRMEM-UHFFFAOYSA-N 191.318 3.479 0 50 AGAA C1=CC2=C[C@H]3O[C@H]3C=C1CCCCC2 45070698 ASOPPXSAGHZKND-BETUJISGSA-N 188.270 3.141 0 50 AGAA C[C@@H](O)c1cc(Cl)ccc1Cl 410250 RDMKUSDLLGKMCK-RXMQYKEDSA-N 191.057 3.047 0 50 AGAA in-vitro CC[C@@H](C)c1nc2ccccc2[nH]1 570401 USXMXTFULSFXKU-MRVPVSSYSA-N 174.247 3.076 0 50 AGAA in-vitro CC(C)CSCCc1ccncc1 2495607 NOCABUAKIJAWEH-UHFFFAOYSA-N 195.331 3.013 0 50 AGAA Cc1ccc2c(c1)C=CC2(C)C 3122105 YVZXWTXEJQQCRN-UHFFFAOYSA-N 158.244 3.299 0 50 AGAA CCSc1ccc(S)cc1 4255842 YIZJHQYLSZSTKQ-UHFFFAOYSA-N 170.302 3.087 0 50 AGAA CC[C@@H](C)C[C@](C)(O)C(C)(C)C 4824248 HKFMKWBAYRMABT-KOLCDFICSA-N 172.312 3.220 0 50 AGAA CCCCCN(C#N)CCCCC 71196136 OFRCZCKKTQOAIL-UHFFFAOYSA-N 182.311 3.150 0 50 AGAA O[C@H]1C=CCCCCCCCCC1 256174479 HNTAJRDNEDXPDP-LBPRGKRZSA-N 182.307 3.428 0 50 AGAA Fc1cccc(Cl)c1Cl 2528194 NPXCSDPOOVOVDQ-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA CC(C)=CCNc1ccc(Cl)cn1 232640835 ABDOSHUYJWZUEK-UHFFFAOYSA-N 196.681 3.113 0 50 AGAA Cc1ccc2c(ccc(=S)n2C)c1 179462 AXROZUURLKMNJQ-UHFFFAOYSA-N 189.283 3.216 0 50 AGAA c1ccc(Nc2ccccc2)cc1 967716 DMBHHRLKUKUOEG-UHFFFAOYSA-N 169.227 3.430 0 50 AGAA endogenous,in-man CCCCSCCc1ccccn1 39431961 YUWNNAGBXPWIBC-UHFFFAOYSA-N 195.331 3.157 0 50 AGAA CC1(C)CCC[C@]2(C)CCC(=O)[C@H]12 71786215 QFXFLIPQRDHFHM-ZYHUDNBSSA-N 180.291 3.182 0 50 AGAA CC[C@H](C)OC(=O)Nc1ccccc1 394872 IAZMIVQLMAXXLT-VIFPVBQESA-N 193.246 3.034 0 50 AGAA Fc1cc(C(F)(F)F)ccc1Cl 2528193 HKBWIKAFHCGRTH-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro Cc1ccc2sc(C=O)cc2c1 2563896 SIHFZJLPKQUYAH-UHFFFAOYSA-N 176.240 3.022 0 50 AGAA in-vitro CC(=O)c1c[nH]c2ccc(Cl)cc12 14981995 LEUBXJIHEAWOHZ-UHFFFAOYSA-N 193.633 3.024 0 50 AGAA in-vitro Cc1ccccc1[C@@H](N)C(C)(C)C 37467055 LEOJYNQFZGBWMY-LLVKDONJSA-N 177.291 3.041 0 50 AGAA O=C1c2ccccc2[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 104292501 AAYGMVIISWIUBV-NGERZBJRSA-N 198.265 3.013 0 50 AGAA O[C@@H]1C=CCCCCCCCCC1 256174476 HNTAJRDNEDXPDP-GFCCVEGCSA-N 182.307 3.428 0 50 AGAA CCCCCC(=O)c1ccco1 1641352 YUAYWSBSIJVIBS-UHFFFAOYSA-N 166.220 3.043 0 50 AGAA endogenous,in-man CCCCCCC(=O)OCCCC 1848542 YPQSPODHFDGVAC-UHFFFAOYSA-N 186.295 3.300 0 50 AGAA endogenous,in-man C[C@@H]1CCC[C@H]([C@@H]2CCCC[C@H]2O)C1 238857225 YJRKICUHINGZKG-MROQNXINSA-N 196.334 3.364 0 50 AGAA in-vitro COc1cc2ccccc2cc1C 38880906 VNCHKHUMIBLUHN-UHFFFAOYSA-N 172.227 3.157 0 50 AGAA in-vitro O[C@H]1C=CC23CCCCC12CCCC3 45028067 NFNBLBPJYAPMSI-HIFPTAJRSA-N 192.302 3.038 0 50 AGAA C=C([Si](C)(C)C)[Si](C)(C)C 169829432 CVCQWLSMIOKNLE-UHFFFAOYSA-N 172.420 3.297 0 50 AGAA Cc1csc2ccc(F)cc12 161495 ARYSXQXKEJNADL-UHFFFAOYSA-N 166.220 3.349 0 50 AGAA in-vitro CCCCC1=CCC=C1 114024231 HILJWHUIEBFFEW-UHFFFAOYSA-N 122.211 3.063 0 50 AGAA CCCCC[C@H](O)c1ccccc1 1687129 SVCRDVHXRDRHCP-LBPRGKRZSA-N 178.275 3.300 0 50 AGAA in-vitro CCCCCc1ccco1 1997926 YVBAUDVGOFCUSG-UHFFFAOYSA-N 138.210 3.012 0 50 AGAA endogenous,in-man Oc1ccc(-c2ccccc2)cc1 1510005 YXVFYQXJAXKLAK-UHFFFAOYSA-N 170.211 3.059 0 50 AGAA biogenic,in-vitro CCC(C)(C)c1ccc(O)cc1 1680640 NRZWYNLTFLDQQX-UHFFFAOYSA-N 164.248 3.080 0 50 AGAA endogenous,in-man C[C@@H]1CC[C@H]2C[C@H]1SC2(C)C 212507023 FAXNZPOZWCWYBD-HRDYMLBCSA-N 170.321 3.317 0 50 AGAA endogenous,in-man ClC1(Cl)C[C@@H]1c1ccccc1 1666527 WLWFQGXZIDYWQF-MRVPVSSYSA-N 187.069 3.348 0 50 AGAA in-vitro CC(C)Sc1ccccc1 2389855 SNOAHAUUBQMVGW-UHFFFAOYSA-N 152.262 3.187 0 50 AGAA in-vitro Cc1cc(F)cc(F)c1C(F)F 263624619 SAVLBHMOFYFMOF-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA CCOc1ccc(C(C)(C)C)cc1 2018066 RMSGBIDKBWPHMJ-UHFFFAOYSA-N 178.275 3.383 0 50 AGAA CC1=Cc2cc3c(cc2C1)CCC3 71609914 AHMSERHYRMNFKO-UHFFFAOYSA-N 170.255 3.135 0 50 AGAA Cc1ccc(-n2cccc2)cc1C 1519675 VCLKRNGEWADHGI-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA CCCCCCC(C)(C)C(=O)O 1849680 IKNDGHRNXGEHTO-UHFFFAOYSA-N 172.268 3.068 0 50 AGAA CC[C@H](C)c1ccc([C@@H](C)N)cc1 2732097 RNODDJQLVDOMIX-VHSXEESVSA-N 177.291 3.220 0 50 AGAA C[C@H](N)c1cc2cc(Cl)ccc2o1 3705346 IMSCAUVOIHGEFA-LURJTMIESA-N 195.649 3.106 0 50 AGAA in-vitro c1ccc(NC2CCCC2)cc1 5162445 WEULTTCXSOUGPM-UHFFFAOYSA-N 161.248 3.041 0 50 AGAA in-vitro Oc1cccc(-c2ccccc2F)c1 16946968 JSIXOTPZDBZVQP-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro CC/C=C\CCOC(=O)C/C=C/CC 31290762 UZJQQWFHPLYECS-CGXWXWIYSA-N 196.290 3.242 0 50 AGAA CCCC(=O)Cc1ccc(Cl)cc1 32009442 RNRJZLJPETUFRH-UHFFFAOYSA-N 196.677 3.252 0 50 AGAA Cc1ccc(Cl)c2cccnc12 225501 FOXFUGCJJRDBNG-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro C[C@@H](CN)c1ccc(C(C)(C)C)cc1 19726057 JRTKZRUOKWPZDA-JTQLQIEISA-N 191.318 3.046 0 50 AGAA CCC(CC)c1c(F)cncc1F 669380369 LLMCPNKVXQTGPV-UHFFFAOYSA-N 185.217 3.263 0 50 AGAA Fc1ccc2nc(Cl)ccc2c1 34450390 USAYWGMYCNWTGO-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Clc1ccc(C2CC2)cc1 79006902 HXBOFIGSLNDZRW-UHFFFAOYSA-N 152.624 3.217 0 50 AGAA in-vitro O=C1CCCC[C@H]1C1=CCCCC1 1604700 GVNVAWHJIKLAGL-NSHDSACASA-N 178.275 3.246 0 50 AGAA C[C@@H]1C(=O)CC[C@@]2(C)CCCC[C@@H]12 4831109 QRVYMYQHRABGQW-JBLDHEPKSA-N 180.291 3.182 0 50 AGAA [C-]#[N+]c1ccc(C)c(Cl)c1 95698282 WCFCRNJQFXKQSQ-UHFFFAOYSA-N 151.596 3.199 0 50 AGAA in-vitro Cc1cc(Cl)cnc1OCC(C)C 261494527 ZTEKVWHPOCKBPM-UHFFFAOYSA-N 199.681 3.078 0 50 AGAA Oc1cc(Cl)cc(Cl)c1Cl 405270 WWGQHTJIFOQAOC-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA in-vitro C=Cc1c(F)c(F)c(F)c(F)c1F 1627121 LVJZCPNIJXVIAT-UHFFFAOYSA-N 194.102 3.025 0 50 AGAA in-vitro CSc1c(C)cccc1C 2511083 ITVXUDPAZIIEKD-UHFFFAOYSA-N 152.262 3.025 0 50 AGAA COc1ccc(CC(C)(C)Cl)cc1 4566129 BVNVYYFNVOWYAT-UHFFFAOYSA-N 198.693 3.255 0 50 AGAA Cc1ccccc1[C@H](N)c1ccccc1 19093393 LZLNARHIRUKNFV-CQSZACIVSA-N 197.281 3.043 0 50 AGAA in-vitro Fc1ccc(F)c(CC(F)(F)F)c1 66329397 MECUPMKOWHDBBI-UHFFFAOYSA-N 196.118 3.070 0 50 AGAA COc1ccc(Cl)cc1Cl 403522 CICQUFBZCADHHX-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA in-vitro CCNc1ccc(Cl)c(Cl)c1 19772210 AUKQGMBZOYBQCU-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro C=Cc1ccc2ccccc2c1 1725142 KXYAVSFOJVUIHT-UHFFFAOYSA-N 154.212 3.483 0 50 AGAA in-vitro CC(C)[C@H]1CCc2ccccc2C1=O 4530509 QIPFDLNTNZBKOU-LLVKDONJSA-N 188.270 3.088 0 50 AGAA in-vitro Oc1cccc(Cl)c1C(F)(F)F 34768507 WIMFOMTYQPDJBK-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA Fc1ccc(C(F)F)c(Cl)c1 63926204 PFBUYSAQGBJZMH-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA CC(C)(C)O[PH](=O)OC(C)(C)C 100760808 HLMXUWAUCZMWOG-UHFFFAOYSA-N 194.211 3.006 0 50 AGAA in-vitro Cc1sc2ccccc2c1C(=N)O 144337804 RGHADRIXHQMWJR-UHFFFAOYSA-N 191.255 3.093 0 50 AGAA CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)O 5766979 PWDOJWCZWKWKSE-LASXONHFSA-N 194.318 3.306 0 50 AGAA endogenous,in-man c1ccc(-c2n[nH]c3ccccc23)cc1 6498249 MXBKCOLSUUYOHT-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA Cc1c(O)cccc1-c1ccccc1 34172877 RDCHMDPGLCHQQM-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA CCN(CC)c1cc(Cl)ccc1C 409831 OGXAIKUDAHSSBC-UHFFFAOYSA-N 197.709 3.495 0 50 AGAA C[C@@H]1c2ccccc2-c2ccc(N)cc21 3132306 FPNJXWYDQNLTPC-SECBINFHSA-N 195.265 3.401 0 50 AGAA CCCCC[C@@H](CCC)C(=O)O 2010962 RXGPYPPCEXISOV-SECBINFHSA-N 172.268 3.068 0 50 AGAA CC[C@@H](C)NC/C=C/c1ccccc1 8325851 MJMCOLLHJAVQPY-OFFHKIPUSA-N 189.302 3.088 0 50 AGAA in-vitro c1ccc(-c2nc3ccccc3o2)cc1 127692 FIISKTXZUZBTRC-UHFFFAOYSA-N 195.221 3.495 0 50 AGAA in-vitro CC(=O)c1ccc2cc(C)ccc2c1 2539411 SPAYGOAEIJHIDE-UHFFFAOYSA-N 184.238 3.351 0 50 AGAA in-vitro Fc1ccc2c(Cl)ccnc2c1 32099452 TTXZTTXOYYOVEV-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Cc1ccc(NCc2ccncc2)cc1 240927 YEJSALZRRXJDHB-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA CCCCCc1ccsc1 2512479 PIQKSZYJGUXAQF-UHFFFAOYSA-N 154.278 3.481 0 50 AGAA in-vitro COC1(c2ccccc2)CCCC1 3121844 PRCTXEMAQDYUNN-UHFFFAOYSA-N 176.259 3.102 0 50 AGAA CNc1cc(Cl)cc(Cl)c1 20046775 JTUADIPAALOMFL-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA in-vitro Clc1cccc(-c2ccccc2)n1 2382952 YTAGJMFBUAHVDP-UHFFFAOYSA-N 189.645 3.402 0 50 AGAA in-vitro CCCCCC[C@H](CC)OC(C)=O 5820555 GPBFEZPGSQXMPX-NSHDSACASA-N 186.295 3.299 0 50 AGAA C[C@H](N)c1cccc(C(C)(C)C)c1 86005670 JAUXBJVPSMUQRD-VIFPVBQESA-N 177.291 3.004 0 50 AGAA CC(C)CCC(=O)c1ccccc1 1724988 WRJZDDJYWWJLIS-UHFFFAOYSA-N 176.259 3.306 0 50 AGAA O=C(c1ccccc1Cl)C1CCC1 2514328 JMZNOEUZBSZFGM-UHFFFAOYSA-N 194.661 3.323 0 50 AGAA CCC(C)(C)c1ccc(C=O)cc1 3123604 CFMSVJPRGKKHRS-UHFFFAOYSA-N 176.259 3.187 0 50 AGAA in-vitro CCCC(=O)c1ccc(C)c(C)c1 12419246 IZIFAKHVXFCHDW-UHFFFAOYSA-N 176.259 3.286 0 50 AGAA CCC/C=C\CCC 71795273 IRUCBBFNLDIMIK-FPLPWBNLSA-N 112.216 3.143 0 50 AGAA in-vitro O=Cc1ccc(-c2ccsc2)s1 3883875 DLUYARULRKBGQN-UHFFFAOYSA-N 194.280 3.289 0 50 AGAA CCC(C)(C)NCCc1ccccc1 13718404 GFKALYSCFDXODM-UHFFFAOYSA-N 191.318 3.007 0 50 AGAA C1=C[C@H]2OC=C(c3ccccc3)C[C@@H]2C1 209017436 RUJHHOZSXPIJFP-GXTWGEPZSA-N 198.265 3.393 0 50 AGAA Cc1ccc(C(F)(F)F)cc1F 67794615 MOTVIUSOANTTID-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA C[C@@H]1CCC[C@H]([C@H]2CCCC[C@@H]2O)C1 238857228 YJRKICUHINGZKG-XQHKEYJVSA-N 196.334 3.364 0 50 AGAA in-vitro CC[C@H](C)CCC(C)C 2038777 HQZHQNKZOYIKQC-VIFPVBQESA-N 128.259 3.469 0 50 AGAA in-vitro CCCNc1ccc(OC)c(Cl)c1 19903586 ILJQPVLLNZZNTJ-UHFFFAOYSA-N 199.681 3.171 0 50 AGAA Cc1c(Cl)cc(F)c2ncccc12 1857783628 GMGBUGXSVLYLNV-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA CCCNc1c(C)cc(C)cc1C 19737724 IXYNECJLLRUEFZ-UHFFFAOYSA-N 177.291 3.434 0 50 AGAA O=C1C[C@H]2CCCCC[C@@]3(C=C[C@H]13)C2 45072142 XJPGYRKQNNNZPS-NQBHXWOUSA-N 190.286 3.102 0 50 AGAA c1ccc2c([C@@H]3CCCN3)cccc2c1 2042071 FEJHFYHZVJWOOE-AWEZNQCLSA-N 197.281 3.264 0 50 AGAA in-vitro Cc1ccc([C@H](N)c2ccccc2)cc1 2504661 UHPQFNXOFFPHJW-CQSZACIVSA-N 197.281 3.043 0 50 AGAA in-vitro CCCCN(CC)C(=O)[C@@H](C)CCC 15784527 PBWCDRLOAGEEIB-NSHDSACASA-N 199.338 3.071 0 50 AGAA CNc1cc(Cl)ccc1Cl 20038813 NENSBLLVKCAPRI-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA Fc1c(Cl)cccc1Cl 389491 JORVCRLRRRRLFI-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA in-vitro N[C@H]1CCCC[C@@H]1C1CCCCC1 1566645 KEHCTKVZDAEDPP-NEPJUHHUSA-N 181.323 3.084 0 50 AGAA CCCCC(CCCC)C(=O)O 1587627 KQYRYPXQPKPVSP-UHFFFAOYSA-N 172.268 3.068 0 50 AGAA Clc1cc2cc[nH]c2cc1Cl 2572506 ILINOHVVKWYAFM-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA in-vitro Nc1cccc(-c2ccc(F)cc2)c1 2574110 ILWUJLSKEHCTSA-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA CC(C)c1cc(C(=O)O)ccc1Cl 67802863 ZQCCEBMILBADEA-UHFFFAOYSA-N 198.649 3.162 0 50 AGAA in-vitro CC(C)(C)[C@H]1Cc2ccccc2C1=O 3201473 VASMGYPAFMJRNM-NSHDSACASA-N 188.270 3.088 0 50 AGAA CCCc1ccc(C(=O)CC)cc1 2576202 FDSYYILHBJMPTN-UHFFFAOYSA-N 176.259 3.232 0 50 AGAA in-vitro COC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 196362626 LVSSYRUZFPSLMU-NXEZZACHSA-N 198.306 3.012 0 50 AGAA C=Cc1ccccc1Br 2038971 SSZOCHFYWWVSAI-UHFFFAOYSA-N 183.048 3.092 0 50 AGAA in-vitro S=c1[nH]c2ccc(Cl)cc2o1 2655580 HAASPZUBSZGCKU-UHFFFAOYSA-N 185.635 3.144 0 50 AGAA in-vitro FC(F)(F)c1ccc2cc[nH]c2c1 2564310 BPYBYPREOVLFED-UHFFFAOYSA-N 185.148 3.187 0 50 AGAA in-vitro Clc1ccc(-n2cccc2)cc1 138294 LTOQUFIOYDCJFJ-UHFFFAOYSA-N 177.634 3.131 0 50 AGAA in-vitro Cc1ccccc1C1(O)CCCCC1 1693730 MCZGYWBDNZZZTJ-UHFFFAOYSA-N 190.286 3.147 0 50 AGAA Cc1cccc(C2(O)CCCCC2)c1 1693731 BUMLNDUUDOQELU-UHFFFAOYSA-N 190.286 3.147 0 50 AGAA ClC1(Cl)C[C@H]1c1ccccc1 49538681 WLWFQGXZIDYWQF-QMMMGPOBSA-N 187.069 3.348 0 50 AGAA in-vitro CC1=C(C)C(C)=C(C)C1 2516994 VNPQQEYMXYCAEZ-UHFFFAOYSA-N 122.211 3.063 0 50 AGAA in-vitro c1ccc2c(c1)[C@H]1CSC[C@H]2C1 101037219 BIELFGPHUPYFDJ-RKDXNWHRSA-N 176.284 3.004 0 50 AGAA Cc1ccc2c(c1Cl)NCCC2 168176075 DXRNVVLSVIZJDK-UHFFFAOYSA-N 181.666 3.007 0 50 AGAA CCC(C)(C)[C@@H]1CCC(=O)[C@H](F)C1 536953011 PPWSTKCNTMEFMP-RKDXNWHRSA-N 186.270 3.130 0 50 AGAA COC1=Nc2ccccc2[C@@H]2C[C@@H]2C=C1 254347558 FSCVQZZIKDDUGS-GXSJLCMTSA-N 199.253 3.036 0 50 AGAA CCCC1CCCCC1 1677093 DEDZSLCZHWTGOR-UHFFFAOYSA-N 126.243 3.367 0 50 AGAA biogenic,in-vitro Cc1sc2ccccc2c1C=O 5724454 GDAUIGNXYBQHNU-UHFFFAOYSA-N 176.240 3.022 0 50 AGAA in-vitro Cc1cc(Cl)cc2cccnc12 20283492 RORDIMHIJASOBE-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro COc1ccc2c(c1)[nH]c1ccccc12 22003763 MDKVPSJRUXOFFV-UHFFFAOYSA-N 197.237 3.330 0 50 AGAA O[C@]12CCCCCCCC[C@H]1CC2 71774293 QKMQHTQCWWUCOQ-RYUDHWBXSA-N 182.307 3.262 0 50 AGAA C[C@@H]1C[C@@H](C)CC(C)(C)C1 72099278 WOJSMJIXPQLESQ-RKDXNWHRSA-N 140.270 3.469 0 50 AGAA FC(F)(F)c1ccc2c(c1)CC=C2 138431000 YUVDIEALUPJKEE-UHFFFAOYSA-N 184.160 3.275 0 50 AGAA in-vitro Cc1cc(C)cc(-n2cccc2)c1 1519676 GBWXTZKZSVJCPU-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA in-vitro O=Cc1ccc(-c2ccccc2)cc1 1677755 ISDBWOPVZKNQDW-UHFFFAOYSA-N 182.222 3.166 0 50 AGAA CCCCCCOC(=O)CC(C)C 1850757 RSDDTPVXLMVLQE-UHFFFAOYSA-N 186.295 3.156 0 50 AGAA endogenous,in-man O=Cc1ccc(Cc2ccccc2)cc1 1996240 DHARILAASAAGJJ-UHFFFAOYSA-N 196.249 3.090 0 50 AGAA in-vitro Cc1cccc(-c2ccc(N)cc2)c1 2574117 GFBVVPBMYMZYGY-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Fc1ccc(Cl)cc1Cl 157878 BDJZCCWUSOZUQG-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA in-vitro CCNCc1cc2ccccc2s1 4298824 QCAMOJBUCDIESQ-UHFFFAOYSA-N 191.299 3.011 0 50 AGAA CC(C)c1nc2ccccc2s1 15781448 NFRMLNPNLJBPOL-UHFFFAOYSA-N 177.272 3.420 0 50 AGAA CCOc1ccc(C)c(F)c1Cl 224804878 JJZIHBKUZMWMIF-UHFFFAOYSA-N 188.629 3.186 0 50 AGAA Oc1cccc(Nc2ccccc2)c1 404423 NDACNGSDAFKTGE-UHFFFAOYSA-N 185.226 3.136 0 50 AGAA CCCCC[C@@](C)(O)CC(C)C 2164100 ZCYIZHWZWCLYQE-LLVKDONJSA-N 172.312 3.364 0 50 AGAA endogenous,in-man Fc1ccc(Cl)cc1C(F)(F)F 49588096 PFLGDQIWYTWKCM-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro Cc1cccc(-c2ccc(C=O)o2)c1 569361 MGZQILSHHKUALL-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA C[C@@H](O)c1c(Cl)cccc1Cl 2566071 VUSOJMQVQGKPNN-RXMQYKEDSA-N 191.057 3.047 0 50 AGAA in-vitro C1=C[C@H]2c3ccccc3[C@H]1[C@H]1C=C[C@@H]21 100969520 XPUFPFFAQIJKNL-XDQVBPFNSA-N 180.250 3.239 0 50 AGAA Cc1ccc(NCC(C)(C)C)cc1 41051140 FRIZIHKWUPNLEG-UHFFFAOYSA-N 177.291 3.453 0 50 AGAA Brc1ccc(C2CC2)cc1 59530900 JRDNBWVMEFUNCQ-UHFFFAOYSA-N 197.075 3.327 0 50 AGAA in-vitro CCc1ccc(Cl)c(CC)c1N 389530 VDJBIPLKIGSVRG-UHFFFAOYSA-N 183.682 3.047 0 50 AGAA in-vitro Cc1ccc(-c2cccc(O)c2)cc1 16946998 NRRCYQZPZNDJER-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA CC(C)Oc1ccc(Cl)cc1 34227431 WNHNKNDCZDDDTJ-UHFFFAOYSA-N 170.639 3.127 0 50 AGAA in-vitro CC(C)CCc1ccccc1C=O 143230002 HYKGBHMQZUCERX-UHFFFAOYSA-N 176.259 3.088 0 50 AGAA COC1=Nc2ccccc2[C@@H]2C[C@H]2C=C1 254347575 FSCVQZZIKDDUGS-MWLCHTKSSA-N 199.253 3.036 0 50 AGAA CCSc1cc(C)ccc1C 95729770 VOMQKRNXLZHQKS-UHFFFAOYSA-N 166.289 3.415 0 50 AGAA Cc1cc2c(Cl)cccc2[nH]1 44137084 PAFKJCJIJXBWED-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro C/C=C/Sc1ccccc1 1721964 QAKDINZUNLASCF-KRXBUXKQSA-N 150.246 3.312 0 50 AGAA CC[C@H](C)C[C@](C)(O)C(C)(C)C 4824261 HKFMKWBAYRMABT-ONGXEEELSA-N 172.312 3.220 0 50 AGAA CC/C=C\CC(=O)OCC/C=C/CC 31290760 UZJQQWFHPLYECS-YMBWGVAGSA-N 196.290 3.242 0 50 AGAA C[C@H]1CCC[C@@H](NC2CCCC2)C1 19093832 ZAYHAPKVIWMDAG-CMPLNLGQSA-N 181.323 3.097 0 50 AGAA in-vitro CC1=CC=CC=Cc2occc21 45070849 GXSGZMFMXSPQJQ-UHFFFAOYSA-N 158.200 3.266 0 50 AGAA CCOc1c(F)cc(Cl)cc1F 261493763 IUUGTOLBJKBQFS-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA CCC1=Cc2ccccc2C1 2379618 BSHJHVHMLRKHBZ-UHFFFAOYSA-N 144.217 3.036 0 50 AGAA CC(C)c1ccc([C@H](O)C2CC2)cc1 2162274 HNDQBKBGKHSREF-ZDUSSCGKSA-N 190.286 3.253 0 50 AGAA in-vitro CCCC(=O)O[C@@H](C)c1ccccc1 2557911 GGKADXREVJTZMF-JTQLQIEISA-N 192.258 3.091 0 50 AGAA endogenous,in-man CC1(C)C(=O)CC[C@H]2CCCC=C21 36438161 OWSVCIYQLHAOCZ-SECBINFHSA-N 178.275 3.102 0 50 AGAA Cc1ccc(C)c(C(F)(F)F)c1 67800062 RIKQFBGCNQAHBO-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA C1=CC=Cc2ccccc2C=C1 71785568 LSNYJLGMVHJXPD-UHFFFAOYSA-N 154.212 3.283 0 50 AGAA CC1(C)CC=CCC1(C)C 71785603 AHPVNCDXIRNWTJ-UHFFFAOYSA-N 138.254 3.389 0 50 AGAA OCc1csc2ccc(Cl)cc12 158482 PUSCUZZEDIEHOQ-UHFFFAOYSA-N 198.674 3.047 0 50 AGAA in-vitro C1=CC[C@]23CCC[C@@]2(C1)CSC3 45027883 LOTMVFSZIURONM-PHIMTYICSA-N 180.316 3.240 0 50 AGAA Cc1ccc2c(c1)[C@H]1C=C[C@H]2C1 100939276 OFLDLPDLWOSGIB-UWVGGRQHSA-N 156.228 3.136 0 50 AGAA Nc1c(C2CC2)cccc1C1CC1 238575392 BTWJHXDDGRUVCN-UHFFFAOYSA-N 173.259 3.024 0 50 AGAA CC[C@H]1C=CCCCCC(=O)C1 254770572 GULVYBMJTZMMQY-JTQLQIEISA-N 166.264 3.102 0 50 AGAA Cc1cc(C)c(F)c(C)c1C 1638505 WGOOHIBXEKJTGZ-UHFFFAOYSA-N 152.212 3.059 0 50 AGAA FC(F)(F)c1cccc(Cl)c1 1706163 YTCGOUNVIAWCMG-UHFFFAOYSA-N 180.556 3.359 0 50 AGAA in-vitro CC1=CC(C)=Nc2ccccc2N1 6245754 GRSQZGQYBQLHAW-UHFFFAOYSA-N 172.231 3.108 0 50 AGAA Fc1cccc(C(F)(F)F)c1Cl 66329352 JWVLYCBMEWUAIX-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro C[C@H](N)c1c(Cl)cccc1Cl 71260700 NRWOZHOHRZOVDA-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro CC(C)(C)[C@@H]1Cc2ccccc2C1=O 3201475 VASMGYPAFMJRNM-LLVKDONJSA-N 188.270 3.088 0 50 AGAA CCO[C@H](C)[C@@H]1[C@@H]2CCC[C@H](C)[C@H]21 105293111 HTNDOHGCJIWELO-VSSNEEPJSA-N 182.307 3.094 0 50 AGAA Cc1cc(C)cc([C@H]2CCCCN2)c1 3734616 ITOUMWCWDRQGPJ-CYBMUJFWSA-N 189.302 3.118 0 50 AGAA Clc1ccc2nc(Cl)oc2c1 3880827 LVVQTPZQNHQLOM-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA CC1(C)CCCCC(=O)CCC1 45027931 JTMMLDKBWSXCQV-UHFFFAOYSA-N 168.280 3.326 0 50 AGAA CC(=O)c1ccc(C(C)(C)C)cc1 1587617 UYFJYGWNYQCHOB-UHFFFAOYSA-N 176.259 3.187 0 50 AGAA in-vitro CCc1cc(CC)cc(CC)c1 1599298 WJYMPXJVHNDZHD-UHFFFAOYSA-N 162.276 3.374 0 50 AGAA CCCCCc1ccc(O)cc1 2018962 ZNPSUQQXTRRSBM-UHFFFAOYSA-N 164.248 3.125 0 50 AGAA in-vitro CCCC[C@H](N)c1ccc(C)cc1C 19971447 NRYAWKHWJAFSAV-ZDUSSCGKSA-N 191.318 3.493 0 50 AGAA C1C[C@H]2C[C@H]1C1C2C2C1[C@H]1CC[C@H]2C1 245228386 USKKQUSCOMQNOQ-MTGZYYMASA-N 188.314 3.325 0 50 AGAA CCC[C@@H](C)C(=O)[C@H](C)CC 2166568 HIYIOWIWNUWNKQ-RKDXNWHRSA-N 156.269 3.038 0 50 AGAA c1ccc2cc([C@@H]3CCCN3)ccc2c1 3732368 ASDMHFSTBKLKST-AWEZNQCLSA-N 197.281 3.264 0 50 AGAA in-vitro Fc1cc(Cl)c(S)cc1Cl 71792203 ULQZQHCNAOYCMP-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA C[C@H]1CC[C@H](C)P1[C]1[CH][CH][CH][CH]1 103614566 IEZRXJHFBTWSMR-UWVGGRQHSA-N 179.223 3.402 0 50 AGAA O=C1CCCCC[C@H]1c1ccccc1 2036326 PVHNKILPLXXDDZ-LBPRGKRZSA-N 188.270 3.303 0 50 AGAA COc1ccc(C)cc1C(C)C 6070573 CVUAHQAQHICPSF-UHFFFAOYSA-N 164.248 3.127 0 50 AGAA C=Cc1ccc2cc(OC)ccc2c1 2585522 DGQUMYDUFBBKPK-UHFFFAOYSA-N 184.238 3.491 0 50 AGAA CCC[C@@H]1CCC[C@@H](CCC)N1 4955771 QCLNURWGDDEBFA-GHMZBOCLSA-N 169.312 3.097 0 50 AGAA Oc1ccc(SC2CCCC2)cc1 38079143 OWCKMTKXPPCMAA-UHFFFAOYSA-N 194.299 3.427 0 50 AGAA C1=CC2(CC2)[C@@H]2[C@@H]1[C@H]1[C@@H]3C[C@H]3[C@H]2C12CC2 245255048 FAKMKFOVSMUNOO-JSAZDUPASA-N 198.309 3.245 0 50 AGAA C1=CCCCCCCC1 254307401 BESIOWGPXPAVOS-UHFFFAOYSA-N 124.227 3.287 0 50 AGAA C[C@@H](Cc1ccccc1)C(F)(F)F 196606365 VTJLJNDWCNWLJS-QMMMGPOBSA-N 188.192 3.428 0 50 AGAA CC(=O)c1c(C)sc2ccccc12 19089780 TVCALVRNHQYHHY-UHFFFAOYSA-N 190.267 3.412 0 50 AGAA in-vitro CCC(CC)NCCc1ccccc1 19091344 ODDCELUOAPMLAA-UHFFFAOYSA-N 191.318 3.007 0 50 AGAA in-vitro Cc1ccc(-c2cccc(C=O)c2)cc1 1257046 VEEXIHQTCQUWED-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA Oc1ccc(C2CCCCC2)cc1 1474003 OAHMVZYHIJQTQC-UHFFFAOYSA-N 176.259 3.440 0 50 AGAA in-vitro Cc1ncccc1-c1ccccc1 2568847 YLUZKERNKYNCLG-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA C1=CC2(CC2)[C@@H]2[C@@H]1[C@H]1[C@H]3C[C@H]3[C@H]2C12CC2 245255047 FAKMKFOVSMUNOO-ASHHDVGLSA-N 198.309 3.245 0 50 AGAA c1ccc(CCCc2ccccn2)cc1 2556747 JJJPNTQYUJPWGQ-UHFFFAOYSA-N 197.281 3.257 0 50 AGAA endogenous,in-man Cc1cccnc1Nc1ccccc1 15781481 BGTYIAUWAWXUHF-UHFFFAOYSA-N 184.242 3.134 0 50 AGAA CCc1cc(OC)cc2ccccc12 200717102 CQYQLIFPOLWLTH-UHFFFAOYSA-N 186.254 3.411 0 50 AGAA Cc1cccc2sccc12 2538938 RPKWIZPGQZKQKY-UHFFFAOYSA-N 148.230 3.210 0 50 AGAA CCCC[C@@H](CC)CC[C@H](C)O 1711257 WYXKGYXADPUOOM-WDEREUQCSA-N 172.312 3.364 0 50 AGAA in-vitro Fc1ccc(Cl)c(C(F)(F)F)c1 63148593 CBMMVERXHJUMCM-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro CCCCSCCCC 1586752 HTIRHQRTDBPHNZ-UHFFFAOYSA-N 146.299 3.320 0 50 AGAA endogenous,in-man c1csc(CNC2CCCCC2)c1 5997593 IUBVIOLKUAZEJW-UHFFFAOYSA-N 195.331 3.170 0 50 AGAA in-vitro O=C(c1cccc2ccccc12)C1CC1 32192392 DQZUXQUFBGGEHA-UHFFFAOYSA-N 196.249 3.433 0 50 AGAA FC1(F)CC=C(Br)CC1 261494332 VDVCIBBPVNAHOW-UHFFFAOYSA-N 197.022 3.084 0 50 AGAA CCCC(=O)c1ccc(Cl)s1 355436 BIDANQRTCBSNEM-UHFFFAOYSA-N 188.679 3.384 0 50 AGAA in-vitro Cc1ccc(NCC(C)C)cc1C 19920089 AEYPGCGYILRJRO-UHFFFAOYSA-N 177.291 3.371 0 50 AGAA CC1=CC[C@@H](C[C@H]2CCCO2)CC1 39247193 TYUJHJFKMAIWDK-VXGBXAGGSA-N 180.291 3.302 0 50 AGAA O[C@@]12CCCCCCCC[C@H]1CC2 71774294 QKMQHTQCWWUCOQ-NWDGAFQWSA-N 182.307 3.262 0 50 AGAA N#Cc1cc(Cl)cc(Cl)c1F 147293506 MVNPDOOUQXSMMC-UHFFFAOYSA-N 190.004 3.004 0 50 AGAA Cc1cc(C)c2sc(C)nc2c1 236095 RAXRNJIUSJAKMT-UHFFFAOYSA-N 177.272 3.222 0 50 AGAA Cc1c(Cl)cccc1-n1cccc1 1519678 IHXLWGQRCWAVFT-UHFFFAOYSA-N 191.661 3.439 0 50 AGAA in-vitro CC(=O)c1ccc(CC(C)C)cc1 1697860 KEAGRYYGYWZVPC-UHFFFAOYSA-N 176.259 3.088 0 50 AGAA in-vitro Cc1sc(N)nc1C1CCCCC1 238853579 KEOSPSSPJQDGQW-UHFFFAOYSA-N 196.319 3.081 0 50 AGAA CCCCC(=O)c1ccc(C)cc1O 5819916 YPKVRMSJESHSBN-UHFFFAOYSA-N 192.258 3.074 0 50 AGAA CC[C@]1(NC)C(C)(C)[C@H]2CC[C@@]1(C)C2 216002137 JUOPIANZKVMECV-DRZSPHRISA-N 195.350 3.201 0 50 AGAA Cc1cccc(C)c1-n1cccc1 4235166 BRHOVWCDYRJKAW-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA in-vitro Oc1cccc(-c2cccc(F)c2)c1 16946966 PFZUGPINHJHSJT-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro C[C@@H]1CCC[C@H](NC2CCCC2)C1 19093834 ZAYHAPKVIWMDAG-PWSUYJOCSA-N 181.323 3.097 0 50 AGAA in-vitro CCC(CC)c1nc2ccccc2[nH]1 572591 QLXNYVPEFIFJIA-UHFFFAOYSA-N 188.274 3.467 0 50 AGAA in-vitro C[C@@H](O)CC(C)(C)C1CCCCC1 82817030 PEJSFAQUFGPFDG-SNVBAGLBSA-N 184.323 3.364 0 50 AGAA CCCOc1ccc(F)c(Cl)c1 230480296 NYCJYNFAJLYSJD-UHFFFAOYSA-N 188.629 3.268 0 50 AGAA Fc1ccc(CC(F)(F)F)cc1F 63361061 JOUUDFQQSQBLKL-UHFFFAOYSA-N 196.118 3.070 0 50 AGAA C=CC1=CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12 216514312 HAYHGKDKATXAHC-FIQHERPVSA-N 160.260 3.165 0 50 AGAA CCSc1ccc(C(C)=O)cc1 4255827 VHFJQYOIEGTZOW-UHFFFAOYSA-N 180.272 3.001 0 50 AGAA in-vitro CCSc1ccccc1Cl 32303168 LOTIAKGMLPPGEG-UHFFFAOYSA-N 172.680 3.452 0 50 AGAA Sc1nc(-c2ccccc2)cs1 1596410 CYCKHTAVNBPQDB-UHFFFAOYSA-N 193.296 3.099 0 50 AGAA in-vivo CCc1cccc([C@H](C)CC)c1N 2165084 ZZWRNKKMYDEAIK-SECBINFHSA-N 177.291 3.345 0 50 AGAA C[C@@H]1CCCC(C)(C)CCC1=O 45027932 OSJZBZPBSSATMP-SECBINFHSA-N 168.280 3.182 0 50 AGAA COC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1 165802152 LVSSYRUZFPSLMU-VHSXEESVSA-N 198.306 3.012 0 50 AGAA Brc1ccc2c(c1)C=CC2 2509370 ZPZKSAJLIFPVSR-UHFFFAOYSA-N 195.059 3.018 0 50 AGAA in-vitro CC(C)(C)[C@H]1CCCCCC[C@@H]1O 3107548 XRMMZTAJZPAWBG-QWRGUYRKSA-N 184.323 3.364 0 50 AGAA CN[C@@H](C)c1ccc2ccccc2c1 22141185 VRPIUODNLOVPNH-JTQLQIEISA-N 185.270 3.120 0 50 AGAA in-vitro Cc1cc(F)c(C(F)F)cc1F 263622844 BIYDXCNSAOWSHH-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA COc1cc(Cl)ccc1Cl 2039030 QKMNFFSBZRGHDJ-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA in-vitro Clc1ccc([C@@H]2CO2)cc1Cl 12649714 HIOFHWTUAOODBJ-QMMMGPOBSA-N 189.041 3.065 0 50 AGAA in-vitro Cc1cc2ccc(F)cc2nc1Cl 20271026 MCJRQLTWWCMBJE-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro C=CC1=CC[C@@H]2C[C@H]1C2(C)C 70632454 HSBGCCSTQMHQPR-NXEZZACHSA-N 148.249 3.165 0 50 AGAA c1ccc(SC23CC(C2)C3)cc1 137045764 AXGWEHWIGICNLX-UHFFFAOYSA-N 176.284 3.331 0 50 AGAA C=Cc1ccc(Cl)nc1Cl 220294367 BUQNJBNZWHYJDU-UHFFFAOYSA-N 174.030 3.031 0 50 AGAA CCCCCc1cccs1 2037537 NOYVOSGVFSEKPR-UHFFFAOYSA-N 154.278 3.481 0 50 AGAA endogenous,in-man Cc1cccc(C(F)(F)F)c1 2556405 VJYXZJGDFJJDGF-UHFFFAOYSA-N 160.138 3.014 0 50 AGAA in-vitro CCCNc1cccc(Cl)c1 19920477 PUAWLYFOEYNUKP-UHFFFAOYSA-N 169.655 3.162 0 50 AGAA in-vitro CO[C@@H]1C[C@]23C=CC=C[C@@]12CCCC3 104290899 MWEFSHBAUPYIQH-JHJVBQTASA-N 190.286 3.078 0 50 AGAA C[Si](C)(C)C1[C@H]2CCC[C@H]12 169828470 VYHRTWSRYQTMSL-YUMQZZPRSA-N 154.329 3.125 0 50 AGAA Fc1cccc2[nH]c3ccccc3c12 202410283 XJTRMPVQSUJFRA-UHFFFAOYSA-N 185.201 3.460 0 50 AGAA Cn1cc(C2=CCCC(C)(C)C2)cn1 725244839 AJHZFMFETKWVHN-UHFFFAOYSA-N 190.290 3.014 0 50 AGAA C=Cc1ccccc1C(F)(F)F 2243596 VGWWQZSCLBZOGK-UHFFFAOYSA-N 172.149 3.348 0 50 AGAA in-vitro CCSc1cccc(C)c1 5921889 HYWRFKLTGRADFO-UHFFFAOYSA-N 152.262 3.107 0 50 AGAA CC[C@@H](C)c1ccc(OC)cc1 32153654 SNFIOPFQNROLBN-SECBINFHSA-N 164.248 3.209 0 50 AGAA C[C@H](c1ccccc1)C(F)(F)F 60247695 LXYXDDCJRHYYKF-SSDOTTSWSA-N 174.165 3.352 0 50 AGAA C[C@@H]1CCC[C@H](C2CCCCC2)N1 235322153 JUDUAKFAPNPHOX-ZYHUDNBSSA-N 181.323 3.097 0 50 AGAA Fc1ccc2[nH]c3c(c2c1)CCCC3 258546 HSQOAURZPIFPOL-UHFFFAOYSA-N 189.233 3.186 0 50 AGAA CCNc1cccc2ccccc12 1648151 KDFFXYVOTKKBDI-UHFFFAOYSA-N 171.243 3.272 0 50 AGAA in-vitro FC(F)(F)c1ccc2ncccc2c1 22016766 YVALNRPQHHRMNT-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA in-vitro CSc1cc(Cl)ccc1C 95729839 QZJQMSZMALQQGO-UHFFFAOYSA-N 172.680 3.370 0 50 AGAA Cc1c(C(C)C)[nH]c2ccc(N)cc12 213357745 LVBJLEIDRMTLKS-UHFFFAOYSA-N 188.274 3.182 0 50 AGAA ClC1=C[C@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@@H]12 254347689 GQWKGKPBZQJYJG-QFOLPQNPSA-N 190.673 3.283 0 50 AGAA Fc1cccc(NCc2ccoc2)c1 279937 ZWQNOZWJDMSJAH-UHFFFAOYSA-N 191.205 3.031 0 50 AGAA CCCCC(=O)c1ccc(F)cc1 1845777 HBJRRAMFTUDWMQ-UHFFFAOYSA-N 180.222 3.199 0 50 AGAA Cc1ccc(NCc2ccco2)cc1 6015688 BHQOFWPBMQRCQK-UHFFFAOYSA-N 187.242 3.200 0 50 AGAA in-vitro C[C@@H]1C(=O)CC[C@]2(C)CCCC[C@@H]12 16929109 QRVYMYQHRABGQW-NHCYSSNCSA-N 180.291 3.182 0 50 AGAA Nc1c(Cl)cc(Cl)cc1Cl 164529 NATVSFWWYVJTAZ-UHFFFAOYSA-N 196.464 3.229 0 50 AGAA biogenic CCC(=O)c1ccc(C(C)C)cc1 2572907 HUQTUHKXMAKTEH-UHFFFAOYSA-N 176.259 3.403 0 50 AGAA CC1=C(/C=C/[C@@H](C)O)C(C)(C)CCC1 4661832 CNOPDZWOYFOHGN-WSKFYRRCSA-N 194.318 3.450 0 50 AGAA endogenous,in-man Oc1c(Cl)cc(Cl)cc1Cl 391974 LINPIYWFGCPVIE-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA in-vitro CC[C@@H](C)NCc1ccc(Cl)cc1 5907276 DZPDICODYXMPSW-SECBINFHSA-N 197.709 3.228 0 50 AGAA CC(C)C[C@H](C)c1ccccn1 8701016 BHUAGBBGQYYKCB-JTQLQIEISA-N 163.264 3.231 0 50 AGAA COC(C)(C)[C@H](C)C(C)=C(C)C 45070331 HWCHHFSTNGCWCE-SNVBAGLBSA-N 170.296 3.404 0 50 AGAA Clc1ccccc1OCC1CC1 73711339 YQINGCRCZMDZMX-UHFFFAOYSA-N 182.650 3.129 0 50 AGAA CCC(Br)(CC)CC 82200835 VBWMTSXDBBJVHP-UHFFFAOYSA-N 179.101 3.350 0 50 AGAA Cc1cc(O)c(Cl)cc1Cl 1690426 NDCNJVOXMCCKBP-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA FC(F)(F)c1cc2ccccc2[nH]1 2539085 QFHVHZJGQWMBTE-UHFFFAOYSA-N 185.148 3.187 0 50 AGAA in-vitro c1ccc(CNC2CCCCC2)cc1 13898389 IYWYMFZAZUYNLC-UHFFFAOYSA-N 189.302 3.109 0 50 AGAA in-vitro Cc1ccc(C=O)c(Cl)c1Cl 59467059 FYLGSVWGWPLXGK-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA in-vitro CC1=C(Br)CCCC1 139396872 LSRPYSHPZPISHF-UHFFFAOYSA-N 175.069 3.229 0 50 AGAA C[C@H](Cc1ccccc1)C(F)(F)F 196606372 VTJLJNDWCNWLJS-MRVPVSSYSA-N 188.192 3.428 0 50 AGAA CCCC[C@H](C(=O)O)C1=CCCCC1 4706395 ZTXTUIUYIXIUQV-NSHDSACASA-N 196.290 3.378 0 50 AGAA CCC[C@H]([C@@H](O)CC)[Si](C)(C)C 169827530 LCSOLXAJYGYYKM-VHSXEESVSA-N 188.387 3.266 0 50 AGAA CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 4411041 XHXUANMFYXWVNG-YUSALJHKSA-N 198.306 3.010 0 50 AGAA biogenic,in-vitro COc1ccc(F)c(Cl)c1Cl 144498298 JNMCJUYPRGWRMA-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA C[C@@H]1CN[C@H](C2CCCCC2)[C@H](C)C1 306762436 XXFHKYGRXROBSF-LOWVWBTDSA-N 195.350 3.201 0 50 AGAA CC(=O)c1c(Cl)cccc1Cl 1852604 HYBDSXBLGCQKRE-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA in-vitro Cc1ccc([C@](C)(O)C2(C)CC2)cc1 1855209 LSFLKQLAYCHFNX-ZDUSSCGKSA-N 190.286 3.003 0 50 AGAA C[C@@H]1CC(C)(C)NCc2ccccc21 2133743 DVSDFKWNHPZIDC-SNVBAGLBSA-N 189.302 3.062 0 50 AGAA biogenic,in-vitro CCn1ccc2ccccc2c1=S 2571645 ORSJJUWEQKGJJJ-UHFFFAOYSA-N 189.283 3.391 0 50 AGAA CCCCc1cc(F)c(O)c(F)c1 148775003 SZUVECJMEUNCLC-UHFFFAOYSA-N 186.201 3.013 0 50 AGAA Cc1ccc2c(c1N)[C@@H](C)CC2(C)C 642885405 IIEIGAAGDYRFBI-VIFPVBQESA-N 189.302 3.362 0 50 AGAA Cc1c(Cl)ccc(O)c1Cl 406325 GIXSFSVVKULPEK-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA c1ccc(C2CCCC2)cc1 1715598 VDIHFNQRHGYISG-UHFFFAOYSA-N 146.233 3.344 0 50 AGAA CCCc1ccc(N)c2ccccc12 85394286 LCMSCGHUSKOOSA-UHFFFAOYSA-N 185.270 3.375 0 50 AGAA Cc1cccc(-n2cccc2)c1C 1519653 QCVYXPHSOVAERN-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA in-vitro Clc1cccc(-n2cccc2)c1 1519679 HWMRXZSUBAGZCK-UHFFFAOYSA-N 177.634 3.131 0 50 AGAA in-vitro Fc1cccc([C@@H]2CCCCCN2)c1 3734960 FKCWIPFGJXWSCL-LBPRGKRZSA-N 193.265 3.030 0 50 AGAA in-vitro CC(=O)c1cccc(C(C)(C)C)c1 34119816 TVEGMYYTIFLVAP-UHFFFAOYSA-N 176.259 3.187 0 50 AGAA O=C1CCCC=C2CCC(CC2)C1 43198903 OLHIGPMBMGQVLO-UHFFFAOYSA-N 178.275 3.246 0 50 AGAA CCCSc1nc2ccccc2o1 71773991 VSIFURBEOHFLPZ-UHFFFAOYSA-N 193.271 3.330 0 50 AGAA FC(F)c1c(Cl)cncc1Cl 73641060 SQQNYQZGLSIAIG-UHFFFAOYSA-N 197.999 3.326 0 50 AGAA Cc1ccc2ccn(C(F)F)c2c1 167621104 DKJDHENNBRFXPW-UHFFFAOYSA-N 181.185 3.345 0 50 AGAA C[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C)(C3)C2 252586003 MUQFEEYWQQZABK-CSPFCNMYSA-N 164.292 3.469 0 50 AGAA CC1=CC(C)=Nc2cc(C)ccc2N1 5440847 IAJGXTBRJDRNCF-UHFFFAOYSA-N 186.258 3.417 0 50 AGAA C[C@@]12CCCC=C1Nc1ccccc12 100817506 VQMXLZOLTWQPKH-ZDUSSCGKSA-N 185.270 3.438 0 50 AGAA COc1cc(C)cc(C)c1C(F)F 263625156 XFZRIJTZXRUOHQ-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA C[C@H]1CC(C)(C)Nc2ccccc21 1235052 KSNRDYQOHXQKAB-VIFPVBQESA-N 175.275 3.384 0 50 AGAA in-vitro Cc1ccc([C@@H]2CCCCN2)cc1C 4234835 QTUJZPRAUZIQPZ-ZDUSSCGKSA-N 189.302 3.118 0 50 AGAA in-vitro Cc1ccc(-n2cccc2)cc1Cl 336032 CGNNQGOLXHUUHO-UHFFFAOYSA-N 191.661 3.439 0 50 AGAA in-vitro CC[C@H](C)CC(C)C 1699552 HDGQICNBXPAKLR-QMMMGPOBSA-N 114.232 3.079 0 50 AGAA in-vitro CCc1ccc2cc(OC)ccc2c1 36438308 HTNFZFBCAOZBRK-UHFFFAOYSA-N 186.254 3.411 0 50 AGAA in-vitro O=Cc1cccc2[nH]c3ccccc3c12 118245418 KYTUVEFFAHDGPZ-UHFFFAOYSA-N 195.221 3.134 0 50 AGAA Fc1ccc(Cl)c(Cl)c1 389655 QSDKXMVGRLVIQV-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA in-vitro Cc1ccc2ccccc2c1 1666853 QIMMUPPBPVKWKM-UHFFFAOYSA-N 142.201 3.148 0 50 AGAA in-vitro O[C@@H]1CCCC[C@@H]1C1CCCCC1 1693273 YTWWBKKPWACPPB-VXGBXAGGSA-N 182.307 3.118 0 50 AGAA C=C(c1cnc[nH]1)c1cccc(C)c1C 36377903 YJOFSWIMUJKAGV-UHFFFAOYSA-N 198.269 3.088 0 50 AGAA in-vitro [C-]#[N+]c1ccc2ccccc2c1 55757710 ZZKQDMRCHFQQCQ-UHFFFAOYSA-N 153.184 3.391 0 50 AGAA in-vitro O[C@@]12CCCCCCCC[C@@H]1CC2 71774296 QKMQHTQCWWUCOQ-VXGBXAGGSA-N 182.307 3.262 0 50 AGAA Cc1ocnc1-c1cccc(Cl)c1 1875290376 YKUMDQAMMCFRSV-UHFFFAOYSA-N 193.633 3.303 0 50 AGAA Clc1ccccc1-c1cscn1 1520194 ROCHUAAGBAFUFU-UHFFFAOYSA-N 195.674 3.464 0 50 AGAA in-vitro Fc1ccc([C@@H]2CCCCCN2)cc1 2582651 KYRNAJNHLFLGFP-LBPRGKRZSA-N 193.265 3.030 0 50 AGAA in-vitro CC[C@H](C)S[C@H](C)CC 4501396 IEBAOPMEYUWQPD-OCAPTIKFSA-N 146.299 3.317 0 50 AGAA in-vitro CCCC(=O)c1ccc(C)cc1C 34976559 SXTXIWHKFWESDQ-UHFFFAOYSA-N 176.259 3.286 0 50 AGAA in-vitro CC(=O)O[C@H]1CCCC[C@H]1C(C)(C)C 399108 FINOAUDUYKVGDS-MNOVXSKESA-N 198.306 3.154 0 50 AGAA CCC[C@@H](C)CC(C)C 2034526 AUKVIBNBLXQNIZ-SECBINFHSA-N 128.259 3.469 0 50 AGAA in-vitro CCP(=O)(CC)C[Si](C)(C)C 169865598 RZXXPJIHASEXHC-UHFFFAOYSA-N 192.315 3.267 0 50 AGAA Nc1ccc(Cl)c2ccccc12 404277 DEPDZGNUVOAZCW-UHFFFAOYSA-N 177.634 3.075 0 50 AGAA CC(=O)c1c(C)nc2ccccc2c1C 3437776 HCAMYKCBRHBKKF-UHFFFAOYSA-N 199.253 3.054 0 50 AGAA CCC[C@@H](C)NCC1CCCCC1 19091329 XAWBTJCUUJDQQH-LLVKDONJSA-N 183.339 3.345 0 50 AGAA CCC(=O)[C@@](C)(CC)c1ccccc1 3137143 SYCUVOGGYGSUSC-ZDUSSCGKSA-N 190.286 3.333 0 50 AGAA Cc1cccc(-c2ccccn2)c1 15441409 JMTCQDNRTSGBGC-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA C1CCC(C2=NCCCC2)CC1 71772992 BOBAWHZJROUFFM-UHFFFAOYSA-N 165.280 3.192 0 50 AGAA FC(F)(F)Oc1ccc(Cl)cc1 5225638 SELFZOLQRDPBKC-UHFFFAOYSA-N 196.555 3.239 0 50 AGAA in-vitro C=C/C(C)=C/CC=C(C)C 1531618 IHPKGUQCSIINRJ-CSKARUKUSA-N 136.238 3.475 0 50 AGAA endogenous,in-man CCCCC(=O)C(CC)CC 2564081 XIQNUWMKJWNUCQ-UHFFFAOYSA-N 156.269 3.182 0 50 AGAA C=Cc1ccccc1OC(C)C 33915345 SXCKVSZTZAMSRS-UHFFFAOYSA-N 162.232 3.117 0 50 AGAA in-vitro Fc1cc(Cl)c(S)c(Cl)c1 67794440 VFFGBIGCMPVQMT-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA CCOC(=O)CCCCCC(C)C 166108826 GTXKNKBIKHPHOP-UHFFFAOYSA-N 186.295 3.156 0 50 AGAA C[C@@H]1CC[C@@H](CCCC(=O)O)C1(C)C 95347761 LYFXCRCUENNESS-NXEZZACHSA-N 198.306 3.314 0 50 AGAA in-vitro CC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C 399111 FINOAUDUYKVGDS-WDEREUQCSA-N 198.306 3.154 0 50 AGAA c1csc(CN2CCCCCC2)c1 4977753 SLLZQDLIAPDHFC-UHFFFAOYSA-N 195.331 3.124 0 50 AGAA O=Cc1ccccc1-c1ccsc1 2525694 ICLJIEBWQYGNIU-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA C=Cc1ccc2[nH]c(C)cc2c1 148654262 HHMGMUXNJRRYMA-UHFFFAOYSA-N 157.216 3.119 0 50 AGAA C1=Cc2ccccc2CCC1 71259679 DTRRHWQMEXXDFE-UHFFFAOYSA-N 144.217 3.036 0 50 AGAA Cc1cc(F)cc(C(F)(F)F)c1F 149602688 SQVSCRNEQLCSBV-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Nc1cccc([C@@H]2CCC23CCC3)c1 1875350060 ZBQONOFXSFGJAM-LBPRGKRZSA-N 187.286 3.317 0 50 AGAA CC(=O)OCC[C@@H](C)CC(C)(C)C 2032997 DGKXDLCVQSQVBC-SECBINFHSA-N 186.295 3.012 0 50 AGAA CCCc1ccc(Cl)cc1 2562413 QXQAPNSHUJORMC-UHFFFAOYSA-N 154.640 3.293 0 50 AGAA in-vitro CCC[C@H](C)[C@@H](C)CC 1606157 MAKRYGRRIKSDES-IUCAKERBSA-N 128.259 3.469 0 50 AGAA endogenous,in-man CCC(=O)[C@H](CC)c1ccc(C)cc1 1693733 BFKWOJUMLYZWEE-GFCCVEGCSA-N 190.286 3.468 0 50 AGAA Cc1ccccc1C(F)(F)F 2526244 DVFVNJHIVAPTMS-UHFFFAOYSA-N 160.138 3.014 0 50 AGAA in-vitro C[C@@H]1CCC[C@@H](NC2CCCC2)C1 19093830 ZAYHAPKVIWMDAG-ZYHUDNBSSA-N 181.323 3.097 0 50 AGAA in-vitro COc1cncc(-c2ccc(C)cc2)c1 85477169 GVEXIBWPAVUELY-UHFFFAOYSA-N 199.253 3.066 0 50 AGAA C1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 100991083 WNOQFKCATWEQFU-XKNYDFJKSA-N 160.260 3.143 0 50 AGAA Cc1ccc(-c2cccc(C=O)c2)o1 2505855 GYXOZCFCYNADKN-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA in-vitro CC(C)(C)c1ccc(Cl)c(N)c1 36532890 AVGQOELTIIUNGC-UHFFFAOYSA-N 183.682 3.220 0 50 AGAA c1ccc2c(c1)Cc1ccccc1N2 1672534 HJCUTNIGJHJGCF-UHFFFAOYSA-N 181.238 3.334 0 50 AGAA in-vitro C1CCC([C@@H]2CCCCCN2)CC1 3734880 ISIMDFSUERBKBJ-LBPRGKRZSA-N 181.323 3.099 0 50 AGAA in-vitro C[C@H]1C[C@@H](C)CC(C)(C)C1 72099277 WOJSMJIXPQLESQ-DTORHVGOSA-N 140.270 3.469 0 50 AGAA COC(C)(C)CC(C)=C(C)C 45070333 HCQOSDPYOCSKTR-UHFFFAOYSA-N 156.269 3.158 0 50 AGAA CC[C@H](C)N[C@@H]1CCC[C@@H](C)[C@H]1C 238856053 USROIRBNYXPKKK-WRWGMCAJSA-N 183.339 3.199 0 50 AGAA Cc1ccc(-c2ccc(N)cc2)cc1 1074361 NQVLOHKMEASTMW-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro CCCCCCOc1cccc(N)c1 2025168 NFUUFPNUOVKOIG-UHFFFAOYSA-N 193.290 3.228 0 50 AGAA in-vitro CCCCCCc1ccncc1 5138880 YWSGFNIDQLIDGL-UHFFFAOYSA-N 163.264 3.204 0 50 AGAA in-vitro Oc1cccc(-c2ccc(F)cc2)c1 16946963 JCZGBYKFVYILAO-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro CC(C)(C)c1ccc(Cl)c(C=O)c1 36532761 IHPVWNOEIRAVOE-UHFFFAOYSA-N 196.677 3.450 0 50 AGAA CC[C@@H](C(=O)O)[C@@H]1C[C@@H](C)C[C@@H](C)C1 252593759 GBJFKPNVKOAZAJ-VPOLOUISSA-N 198.306 3.170 0 50 AGAA Cc1cc(Cl)ccc1[N+]#N 6070153 AJGKQVJZDWHQHJ-UHFFFAOYSA-N 153.592 3.133 0 50 AGAA O=Cc1ccccc1-c1ccccc1 2383274 LCRCBXLHWTVPEQ-UHFFFAOYSA-N 182.222 3.166 0 50 AGAA in-vitro Cc1c(Cl)ccc2cccnc12 38537032 NKWDCLXGUJHNHS-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CCC[C@@H]1CCCC[C@@H]1CC(=O)O 395729 OOSUDHWNRPITAQ-NXEZZACHSA-N 184.279 3.068 0 50 AGAA O=Cc1ccc(Nc2ccccc2)cc1 3281053 XXWHZIJHYNPASE-UHFFFAOYSA-N 197.237 3.243 0 50 AGAA in-vitro COc1cc(C)c(C)c(C(F)F)c1 263625261 YDKYXOHFVYRZHY-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA Cc1ccccc1-c1cccc(N)c1 1438470 VSKSSQACZWHPED-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Fc1cnc(Cl)c2ccccc12 95830405 BKYLDYWBJSOIMD-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA CC1=C[C@H]2C[C@H]1c1ccccc12 101048963 KAFRCCLATANKKK-JOYOIKCWSA-N 156.228 3.217 0 50 AGAA c1ccc(-c2ccc3ocnc3c2)cc1 391727 NIFNXGHHDAXUGO-UHFFFAOYSA-N 195.221 3.495 0 50 AGAA Oc1ccc(-c2ccccc2F)cc1 1595367 FEHGAYLOAATVGN-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro CCOc1ccc(Cl)c(F)c1F 209103560 LHNPQHNCLABUJR-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA CC(=O)OC(C)(C)[C@H]1CC=C(C)CC1 391936 IGODOXYLBBXFDW-NSHDSACASA-N 196.290 3.075 0 50 AGAA endogenous,in-man Cc1cc2sccc2s1 6070460 REFXKVVKFBUOND-UHFFFAOYSA-N 154.259 3.271 0 50 AGAA ClC12CC3CC(CC(C3)C1)C2 1727389 OZNXTQSXSHODFR-UHFFFAOYSA-N 170.683 3.194 0 50 AGAA [N-]=[N+]=NCc1ccc(CN=[N+]=[N-])cc1 6472192 MWYDOXLDDPKKCP-UHFFFAOYSA-N 188.194 3.307 0 50 AGAA COc1cccc(-c2ccc(C)cc2)n1 74934339 ZBVRAXSEDWSMAN-UHFFFAOYSA-N 199.253 3.066 0 50 AGAA in-vitro CCC(C)(C)Nc1ccc(OC)cc1 238186123 WGOVXIJDXVPRGD-UHFFFAOYSA-N 193.290 3.296 0 50 AGAA FC(F)(F)c1ccc(Cl)s1 15442288 NCAHHLZLBJDFMP-UHFFFAOYSA-N 186.585 3.420 0 50 AGAA CCC(Cl)(CC)CC 71787088 ZOUXTTNTFFBAQN-UHFFFAOYSA-N 134.650 3.194 0 50 AGAA Cc1ccc2c(c1)[C@@H]1CCCC[C@@H]1N2 4413110 GVYJONDNSWCNHQ-JQWIXIFHSA-N 187.286 3.447 0 50 AGAA CCC[C@@H]1CCCC[C@@H]1OCC 45027861 NXNDAIVXGFTJFH-MNOVXSKESA-N 170.296 3.382 0 50 AGAA C=Cc1cccc2ccc(OC)cc12 72233263 BBVBSSQKNOJKBQ-UHFFFAOYSA-N 184.238 3.491 0 50 AGAA O=Cc1ccc(C2CC2)c(C2CC2)c1 756960406 VDBYZVDIXXURTC-UHFFFAOYSA-N 186.254 3.254 0 50 AGAA CCCC(=O)c1cc(C)sc1C 1692669 MCYYNHOPHDOATQ-UHFFFAOYSA-N 182.288 3.348 0 50 AGAA in-vitro CCCCCC[C@@H](CCC)C(=O)O 2509961 YCYMCMYLORLIJX-SNVBAGLBSA-N 186.295 3.458 0 50 AGAA investigational CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 4521483 XHXUANMFYXWVNG-WCQGTBRESA-N 198.306 3.010 0 50 AGAA endogenous,in-man C[C@H](O)CCCCCc1ccccc1 70770812 JAMXBYPXXIAEQV-LBPRGKRZSA-N 192.302 3.170 0 50 AGAA CCC(=O)c1cccc2ccccc12 1599560 QFLRYLKUSFJFTK-UHFFFAOYSA-N 184.238 3.433 0 50 AGAA in-vitro C=COC[C@@H](CC)CCCC 1851034 DSSAWHFZNWVJEC-JTQLQIEISA-N 156.269 3.363 0 50 AGAA in-vitro CC[C@@H](C)CC(C)(C)C 2018309 AFTPEBDOGXRMNQ-MRVPVSSYSA-N 128.259 3.469 0 50 AGAA CC(C)c1ccccc1Cl 2038928 RNEMUWDQJSRDMQ-UHFFFAOYSA-N 154.640 3.463 0 50 AGAA COc1ccc(Cl)c(F)c1Cl 263624088 NGODMAHRRRWUOQ-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CC(=O)c1cccc(C(C)C)c1 39071337 JYTHSLNJXAEHQT-UHFFFAOYSA-N 162.232 3.013 0 50 AGAA O[C@H](c1ccccc1)C1CCCCC1 1043825 QDYKZBKCLHBUHU-CYBMUJFWSA-N 190.286 3.300 0 50 AGAA in-vitro Cc1ncc(C(F)(F)F)cc1Cl 2539763 NKYBAQUYKRUCIO-UHFFFAOYSA-N 195.571 3.062 0 50 AGAA in-vitro CC(=O)c1ccc2ccccc2c1 967335 XSAYZAUNJMRRIR-UHFFFAOYSA-N 170.211 3.042 0 50 AGAA endogenous,in-man CCOCP(=O)(C(C)C)C(C)C 4756112 VKVLYUDNKFZUSQ-UHFFFAOYSA-N 192.239 3.160 0 50 AGAA Cc1ccc([C@@H](O)c2ccccc2)cc1 1680849 IHASOVONMUHDND-AWEZNQCLSA-N 198.265 3.077 0 50 AGAA Fc1cc(F)c(C(F)F)c(F)c1 66323378 UTBTXMURKRFVAB-UHFFFAOYSA-N 182.091 3.042 0 50 AGAA in-vitro C[C@H]1CC(C)(C)Nc2ccc(O)cc21 1076000 WYUZAQKIFRPZED-QMMMGPOBSA-N 191.274 3.090 0 50 AGAA in-vitro Oc1ccc(Cl)cc1C(F)(F)F 21304553 LUYVFIYUQPJQOJ-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro CC(=O)c1ccc2sccc2c1 34278189 LYPSYIWSZQVHAB-UHFFFAOYSA-N 176.240 3.104 0 50 AGAA CC(=O)c1csc2c(F)cccc12 220230682 CYRMXGNBCBSCOW-UHFFFAOYSA-N 194.230 3.243 0 50 AGAA CCC[C@@H](O)c1ccc(Cl)cc1 394413 HAELFEDVTLKJMU-SNVBAGLBSA-N 184.666 3.174 0 50 AGAA in-vitro CCCC[C@H](CC)CCC(=O)O 1850597 PWKJMPFEQOHBAC-VIFPVBQESA-N 172.268 3.068 0 50 AGAA endogenous,in-man CC1=Nc2ccccc2N=C(C)C1 100040652 KSFDHSSNYJNHAN-UHFFFAOYSA-N 172.231 3.275 0 50 AGAA C(=C/c1ccccn1)\c1ccccc1 12407028 BIAWAXVRXKIUQB-MDZDMXLPSA-N 181.238 3.252 0 50 AGAA in-vitro COc1cc(C)c(C(F)F)cc1C 263624705 STJMHOCFYRYBRS-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA Oc1ccc(O)c(C2CCCCC2)c1 1600211 SNWSZCGYPHRJEY-UHFFFAOYSA-N 192.258 3.146 0 50 AGAA Cc1ccc(C(C)(C)C)cc1 1693666 QCWXDVFBZVHKLV-UHFFFAOYSA-N 148.249 3.293 0 50 AGAA Nc1cc(Cl)c(Cl)cc1Cl 391971 GUMCAKKKNKYFEB-UHFFFAOYSA-N 196.464 3.229 0 50 AGAA in-vitro N[C@@H]1CCCC[C@@H]1C1CCCCC1 1566643 KEHCTKVZDAEDPP-VXGBXAGGSA-N 181.323 3.084 0 50 AGAA Cc1cc(Cl)nc2cc(F)ccc12 2559683 CNCKWJPUEAAFAY-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro CC1CCC(=CBr)CC1 65337322 APDZMZZCCYYOQD-UHFFFAOYSA-N 189.096 3.475 0 50 AGAA in-vitro Cc1cccc(Oc2ccncc2)c1 71773169 XHBQWYPMNSHGFT-UHFFFAOYSA-N 185.226 3.182 0 50 AGAA OC1=N[C@H](c2ccccc2)C12CC=CC2 328579622 RRIMOACMUDWLKI-LLVKDONJSA-N 199.253 3.034 0 50 AGAA CCC(CC)C[C@H]1CCCC[C@@H]1O 1690310 DNPIKQAQDBSXHV-NEPJUHHUSA-N 184.323 3.364 0 50 AGAA in-vitro CCCCC[C@](C)(O)CC(C)C 2164098 ZCYIZHWZWCLYQE-NSHDSACASA-N 172.312 3.364 0 50 AGAA endogenous,in-man C[C@H](O)c1c(Cl)cccc1Cl 5227547 VUSOJMQVQGKPNN-YFKPBYRVSA-N 191.057 3.047 0 50 AGAA in-vitro Fc1c(Cl)cccc1C(F)F 96024689 OELHRDFHVBBIOF-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA CC(C)c1cccc(-c2cnccn2)c1 145992988 JASYVOGDAWATCC-UHFFFAOYSA-N 198.269 3.267 0 50 AGAA CN(C)c1cc(Cl)cc(Cl)c1 111666 YJCNUSPWDQIVAI-UHFFFAOYSA-N 190.073 3.059 0 50 AGAA O[C@H]1CCCc2c1ccc1ccccc21 5699716 FAJJZLJAAXPMEL-AWEZNQCLSA-N 198.265 3.210 0 50 AGAA Cc1cccc(-c2ccccc2O)c1 16947275 FBMMSJUIGAXYJJ-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro CC(C)c1ccc2c(C=O)c[nH]c2c1 45074617 KAJUTJHDGBYGSL-UHFFFAOYSA-N 187.242 3.104 0 50 AGAA Cc1ccc(N)c2c1C(C)(C)C[C@@H]2C 306501099 QMRHNIUYBHBJBR-VIFPVBQESA-N 189.302 3.362 0 50 AGAA Oc1ccc2ccccc2c1Cl 1669714 RMSOEGBYNWXXBG-UHFFFAOYSA-N 178.618 3.199 0 50 AGAA in-vitro CCCC1=Cc2ccccc2C1 2379619 DOUIKRLGKLTCJI-UHFFFAOYSA-N 158.244 3.426 0 50 AGAA O[C@H]1/C=C\CCCCCCCCC1 39238890 HNTAJRDNEDXPDP-CUZBXDDWSA-N 182.307 3.428 0 50 AGAA CC1(C)CCNc2cc(Cl)ccc21 98180692 CCDZWCUFJOYFKA-UHFFFAOYSA-N 195.693 3.433 0 50 AGAA C[Si](C)(C)[C@@H]1[C@@H]2C=CCC[C@@H]12 256163863 DIYAPDGWLVZPNR-OPRDCNLKSA-N 166.340 3.291 0 50 AGAA Fc1cc(Cl)c(Cl)cc1S 263624892 UYBOCFWGSBKUEP-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA CCc1nc(-c2cccnc2)ccc1C 426377846 BXMIPAAHZYEMFJ-UHFFFAOYSA-N 198.269 3.014 0 50 AGAA CCOCc1cccc2ccccc12 1635600 FOVHZKQVNFYHQF-UHFFFAOYSA-N 186.254 3.376 0 50 AGAA in-vitro CN[C@H](C)c1cccc2ccccc12 2508327 YYETYHLXPGYQPZ-SNVBAGLBSA-N 185.270 3.120 0 50 AGAA in-vitro Sc1ccnc2cc(Cl)ccc12 5997711 LROUTHKFTJVYHL-UHFFFAOYSA-N 195.674 3.177 0 50 AGAA N[C@H](c1cccs1)C1CCCCC1 19093235 GNEJURCYUCVXIG-NSHDSACASA-N 195.331 3.328 0 50 AGAA C[Si](C)(C)C(F)(F)C(F)(F)F 169744846 MTPVUVINMAGMJL-UHFFFAOYSA-N 192.203 3.061 0 50 AGAA C[C@H]1c2ccccc2-c2ccc(N)cc21 3132305 FPNJXWYDQNLTPC-VIFPVBQESA-N 195.265 3.401 0 50 AGAA FC(F)c1ccc2cc[nH]c2c1 3645913 SSZMGMWFFIVDPL-UHFFFAOYSA-N 167.158 3.106 0 50 AGAA in-vitro CC(C)(C)[Si](C)(C)n1cccc1 170614160 BGUUMCVNYWWCNT-UHFFFAOYSA-N 181.355 3.341 0 50 AGAA CCC(=O)Nc1cccc2ccccc12 362574 CEXMYXRLKBMHFX-UHFFFAOYSA-N 199.253 3.188 0 50 AGAA CCc1ccc(-n2cccc2)cc1 1519692 HRTKQDKQUCWRGT-UHFFFAOYSA-N 171.243 3.040 0 50 AGAA in-vitro CC(C)CC1SCCCS1 5225644 WGIHYSKTNRQNHP-UHFFFAOYSA-N 176.350 3.229 0 50 AGAA Oc1ccc(-c2cccc(F)c2)cc1 13840554 FJMDMKNUDRMOCB-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro Fc1cc(F)c(Cl)c(Cl)c1 59060437 STOSMWQAAYSGOB-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA COc1ccc2c(c1)[C@H]1C[C@H]2C=C1C 101037335 LOIFNOUUBMQSGS-SKDRFNHKSA-N 186.254 3.226 0 50 AGAA Cc1cc(C(F)F)ccc1F 66323213 HGXKIJABACYVNC-UHFFFAOYSA-N 160.138 3.072 0 50 AGAA CC1(C)CCCc2ccccc21 78374456 ABIPNDAVRBMCHV-UHFFFAOYSA-N 160.260 3.301 0 50 AGAA CSc1ccc(C(=O)C(C)C)cc1 387535 VYUGBDJOQZSDQV-UHFFFAOYSA-N 194.299 3.247 0 50 AGAA in-vitro c1ccc(CCCc2ccncc2)cc1 1846673 AQIIVEISJBBUCR-UHFFFAOYSA-N 197.281 3.257 0 50 AGAA CC12CC3(C)CC(C)(C1)CC(N)(C2)C3 4076224 XOEUSMBMGXZZJL-UHFFFAOYSA-N 193.334 3.084 0 50 AGAA Cc1ccccc1-c1cccc(O)c1 16947004 MCSAAIIHOSTYBC-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA CCCC1(NCC)CCCCC1 32154114 YYYRTAOQDSZFFZ-UHFFFAOYSA-N 169.312 3.099 0 50 AGAA FC(F)c1cc(Cl)cnc1Cl 39117349 GDFCUTHAIBYLSX-UHFFFAOYSA-N 197.999 3.326 0 50 AGAA in-vitro CCCCC[C@H]1CC[C@H](C(=O)O)CC1 100005291 RVLAXPQGTRTHEV-PHIMTYICSA-N 198.306 3.458 0 50 AGAA CCCC[C@@H]1OC(=O)c2ccccc21 1850826 HJXMNVQARNZTEE-NSHDSACASA-N 190.242 3.088 0 50 AGAA endogenous,investigational Cc1ccc(C(C)C)c(C)c1N 2166288 GLAQHASROVXNKU-UHFFFAOYSA-N 163.264 3.009 0 50 AGAA BrC1=CCCCCC1 63363107 VYAZDEWSYBZNPG-UHFFFAOYSA-N 175.069 3.229 0 50 AGAA in-vitro C1=C[C@H]2OC=C(c3ccccc3)C[C@H]2C1 143199366 RUJHHOZSXPIJFP-TZMCWYRMSA-N 198.265 3.393 0 50 AGAA CC(C)CC(=O)C1CCCCC1 3074772 NQUJMAMSZWHAIC-UHFFFAOYSA-N 168.280 3.182 0 50 AGAA CC(C)=C1[C@H]2C=C[C@H]1C1=CCC=C12 101081509 OPGOTFPDPDNPJE-RYUDHWBXSA-N 170.255 3.395 0 50 AGAA CC[C@H](C(=O)O)C1C[C@H](C)C[C@@H](C)C1 222297713 GBJFKPNVKOAZAJ-KKZNHRDASA-N 198.306 3.170 0 50 AGAA c1ccc(N2Cc3ccccc3C2)cc1 1462400 QQULFDKOSHUTTM-UHFFFAOYSA-N 195.265 3.207 0 50 AGAA CC1CC(C)CC(C)C1 1699432 ODNRTOSCFYDTKF-UHFFFAOYSA-N 126.243 3.079 0 50 AGAA biogenic,in-vitro CCc1ccccc1Br 2039057 HVRUGFJYCAFAAN-UHFFFAOYSA-N 185.064 3.012 0 50 AGAA in-vitro C(=C/c1cccs1)\c1ccccn1 4615923 USLZJZLYYVWZCS-VOTSOKGWSA-N 187.267 3.314 0 50 AGAA Clc1ccc2occc2c1 6094320 CPJOPFBXUHIQQL-UHFFFAOYSA-N 152.580 3.086 0 50 AGAA in-vitro CC(C)CSc1ccc(O)cc1 37995582 IHRDZVMWTBZSFJ-UHFFFAOYSA-N 182.288 3.140 0 50 AGAA COC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 147431899 ZYOWNFGAUMRKCG-UNTZMWQOSA-N 194.318 3.382 0 50 AGAA O[C@@H]1CCCc2c1ccc1ccccc21 1594145 FAJJZLJAAXPMEL-CQSZACIVSA-N 198.265 3.210 0 50 AGAA CC/C=C/CCOC(=O)CCCCC 1850561 RGACQXBDYBCJCY-FNORWQNLSA-N 198.306 3.466 0 50 AGAA Cc1ccc2c(c1)NCCC2(C)C 113813406 KJMKNXRHKAQVCZ-UHFFFAOYSA-N 175.275 3.088 0 50 AGAA Cc1ccc(Br)c(C)c1 1692091 YSFLQVNTBBUKEA-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA in-vitro CC(C)C[C@@H](C)c1ccccc1N 114435074 LPZZJKBLKQOBMZ-SNVBAGLBSA-N 177.291 3.418 0 50 AGAA c1cc2c(s1)-c1sccc1C2 6119206 UITASDKJJNYORO-UHFFFAOYSA-N 178.281 3.381 0 50 AGAA in-vitro CC(C)c1ccc2cc[nH]c2c1 12956288 UUNKRAWCQSWCJE-UHFFFAOYSA-N 159.232 3.291 0 50 AGAA in-vitro CC(C)CN[C@@H]1[C@@H](C)CCC[C@H]1C 238857053 XXNRLLMUSKDHNH-GDNZZTSVSA-N 183.339 3.057 0 50 AGAA Clc1cc(Cl)c(Cl)cn1 21986485 ZJKMPIAMSJCNFI-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro C[C@@H]1CCCN(C)[C@@H]1c1ccccc1 96026880 ZSHRGPXLYZNBCR-YPMHNXCESA-N 189.302 3.089 0 50 AGAA Cc1c(F)cc(Cl)c2ncccc12 306842708 CCHRRDRHMOJMJL-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA CC(=O)SCCC(C)(C)C1CC1 616582120 DPMQGILNPSFNCH-UHFFFAOYSA-N 186.320 3.092 0 50 AGAA CC(C)n1cc(C=O)c2ccccc21 309087 AEECOZTYVNXNDQ-UHFFFAOYSA-N 187.242 3.035 0 50 AGAA in-vitro CC(C)(C)[C@@H]1CCCCCC[C@@H]1O 5284150 XRMMZTAJZPAWBG-MNOVXSKESA-N 184.323 3.364 0 50 AGAA COc1c(C)cc2cc[nH]c2c1Cl 96321223 XMIFSIGKHTUDIC-UHFFFAOYSA-N 195.649 3.138 0 50 AGAA in-vitro CC1(C)C2=CCCCC(=O)C[C@H]1CC2 308233558 RKLAOPHXEBUYNH-LLVKDONJSA-N 192.302 3.492 0 50 AGAA Nc1ccccc1Oc1ccccc1 389666 NMFFUUFPJJOWHK-UHFFFAOYSA-N 185.226 3.061 0 50 AGAA in-vitro c1ccc(Oc2ccccc2)cc1 1504642 USIUVYZYUHIAEV-UHFFFAOYSA-N 170.211 3.479 0 50 AGAA endogenous,in-man Cc1ccccc1C(C)C 1699439 WWRCMNKATXZARA-UHFFFAOYSA-N 134.222 3.118 0 50 AGAA endogenous,in-man CCCC[C@H](CC)CC[C@H](C)O 1711258 WYXKGYXADPUOOM-QWRGUYRKSA-N 172.312 3.364 0 50 AGAA in-vitro Cc1cccc2c(Cl)ccnc12 2564313 PGDPMZFATHZAIQ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CC(C)C[C@H](C)N[C@H](C)CC(C)C 1679559 WNOMKCAADBZQOV-TXEJJXNPSA-N 185.355 3.445 0 50 AGAA in-vitro Cc1nc2cc(C(C)(C)C)ccc2o1 39251528 MMUQIBNMAXABSM-UHFFFAOYSA-N 189.258 3.434 0 50 AGAA in-vitro O[C@]12CCCCCCCC[C@@H]1CC2 71774295 QKMQHTQCWWUCOQ-NEPJUHHUSA-N 182.307 3.262 0 50 AGAA CC(=O)c1ccc2c3c(cccc13)CC2 970398 SYGRLGANSVWJGM-UHFFFAOYSA-N 196.249 3.141 0 50 AGAA in-vitro CCCCC[C@@H](O)CCCC 2032403 SZMNDOUFZGODBR-JTQLQIEISA-N 158.285 3.118 0 50 AGAA in-vitro CC1(C)C(=O)CC[C@@H]2CCCC=C21 36438162 OWSVCIYQLHAOCZ-VIFPVBQESA-N 178.275 3.102 0 50 AGAA C[C@@H]1CC[C@H](CCCC(=O)O)C1(C)C 95347759 LYFXCRCUENNESS-ZJUUUORDSA-N 198.306 3.314 0 50 AGAA in-vitro CC(C)(C)Oc1cccc(Cl)c1N 132631828 NDCPIHFGKIWRHS-UHFFFAOYSA-N 199.681 3.100 0 50 AGAA Oc1ccc(Cl)c(Cl)c1Cl 388324 HSQFVBWFPBKHEB-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA in-vitro CC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1 391935 IGODOXYLBBXFDW-LLVKDONJSA-N 196.290 3.075 0 50 AGAA endogenous,in-man CCN(CC)c1ccc(C)cc1Cl 409830 JGGGYRMCQJQTHM-UHFFFAOYSA-N 197.709 3.495 0 50 AGAA CCCCOc1ccc(S)cc1 34317488 NTVBSXKGESYRLC-UHFFFAOYSA-N 182.288 3.154 0 50 AGAA C[C@@H]1CCC[C@@H]2C[C@@H]2CC1 71785495 BBFUJUCIDMDKFM-BBBLOLIVSA-N 138.254 3.223 0 50 AGAA CCCCC[C@@](C)(O)[Si](C)(C)C 169828521 ZYWUQEYSWOPLJH-JTQLQIEISA-N 188.387 3.195 0 50 AGAA Cc1cc(Cl)c2ccccc2n1 152832 HQAIROMRVBVWSK-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA CCC(C)(CC)CC 1699421 GIEZWIDCIFCQPS-UHFFFAOYSA-N 114.232 3.223 0 50 AGAA in-vitro C=Cc1cccc(C(F)(F)F)c1 2545373 ARHOUOIHKWELMD-UHFFFAOYSA-N 172.149 3.348 0 50 AGAA in-vitro CCCC(=O)O[C@H](C)c1ccccc1 14651624 GGKADXREVJTZMF-SNVBAGLBSA-N 192.258 3.091 0 50 AGAA endogenous,in-man CC(C)=CCN1[C@@H](C)CCC[C@H]1C 44125847 IYXUODTYCDQUJI-TXEJJXNPSA-N 181.323 3.216 0 50 AGAA Oc1ccc(-c2ccccc2)c(F)c1 1405431 ZAYRUOZNLRMSTL-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro Cc1cccc([C@@H]2CCCCCN2)c1 2582658 NJQUNODHZTUWRZ-ZDUSSCGKSA-N 189.302 3.200 0 50 AGAA in-vitro C[C@H](N)c1cccc(Cl)c1Cl 3870307 CZJMQTZQSNUDNV-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro FC(F)(F)Cc1ccc(Cl)cc1 72265647 SLKTYKYFICQXID-UHFFFAOYSA-N 194.583 3.445 0 50 AGAA Sc1nc(Cl)cc2ccccc12 95099991 JZZOOWWCFYKCGE-UHFFFAOYSA-N 195.674 3.177 0 50 AGAA Cc1cc(S)ccc1C(C)C 669371993 GJUOCNLIBXXPSJ-UHFFFAOYSA-N 166.289 3.407 0 50 AGAA CCC(=O)c1ccc(OC(C)C)cc1 1456683 UQVJVUWEYMWXOL-UHFFFAOYSA-N 192.258 3.067 0 50 AGAA in-vitro BrC=C1CCCCC1 57989232 OVYGOCFMWWWMBP-UHFFFAOYSA-N 175.069 3.229 0 50 AGAA Cc1ccc(C)c2ccccc12 1690839 APQSQLNWAIULLK-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro Oc1ccc2cc(Cl)ccc2c1 1707958 CNLYNLSYCPWZQY-UHFFFAOYSA-N 178.618 3.199 0 50 AGAA in-vitro C[C@H]1C[C@H](C)CC(C)(C)C1 2528244 WOJSMJIXPQLESQ-IUCAKERBSA-N 140.270 3.469 0 50 AGAA Cc1ccc([C@H]2CCCCN2)c(C)c1 3734667 UGFJMPOSDNWMOV-CYBMUJFWSA-N 189.302 3.118 0 50 AGAA CC/C=C/CC[C@H]1CCC(=O)C1 382594324 GOJJUULPLKWFPP-FSIBCCDJSA-N 166.264 3.102 0 50 AGAA Cc1c(Cl)cc(F)c(O)c1Cl 1775954731 DCZCTRWNAPRXHO-UHFFFAOYSA-N 195.020 3.147 0 50 AGAA Cc1cccc2c1N[C@@H](C)C[C@H]2C 1293500 WHMVYUBNTUXFMP-ZJUUUORDSA-N 175.275 3.303 0 50 AGAA CC(C)Oc1c(F)cccc1Cl 98214281 YNFHYODBSVXXHC-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA C[C@@H]1CCC[C@]2(C)CCCC[C@]12O 3870305 JLPUXFOGCDVKGO-WOPDTQHZSA-N 182.307 3.118 0 50 AGAA endogenous,in-man COc1ccc(OC)c(C(C)(C)C)c1 5439787 ALVJDUNBMKMTDC-UHFFFAOYSA-N 194.274 3.001 0 50 AGAA CCCC[C@H]1CC[C@@H](C(=O)O)CC1 103163559 BALGERHMIXFENA-MGCOHNPYSA-N 184.279 3.068 0 50 AGAA in-vitro CC(C)(C)c1ccc(N)c(Cl)c1 162998 MFEZEFHCSBXPPO-UHFFFAOYSA-N 183.682 3.220 0 50 AGAA in-vitro O=C(c1ccccc1)C1CCCCC1 1433380 BMFYCFSWWDXEPB-UHFFFAOYSA-N 188.270 3.450 0 50 AGAA in-vitro C[C@H]1C[C@H](C)CC[C@H]1C 100199956 VCJPCEVERINRSG-HLTSFMKQSA-N 126.243 3.079 0 50 AGAA in-vitro CC1(C)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 196627945 GWYPAXFNCCUFMW-NAKRPEOUSA-N 160.260 3.021 0 50 AGAA CC(=O)c1c(C)c(C)cc(C)c1C 1621292 JCNRSGPJXDRATR-UHFFFAOYSA-N 176.259 3.123 0 50 AGAA CCC[C@H](C)[C@H](O)c1ccccc1 5225370 AKMRXUUGAJOMFO-JQWIXIFHSA-N 178.275 3.156 0 50 AGAA CNCc1ccc(-c2ccccc2)cc1 8377392 GZUHCAWQWUONPS-UHFFFAOYSA-N 197.281 3.073 0 50 AGAA CC(C)(C)c1cc(C(C)(C)C)[nH]n1 191478 UEQDCVLVDQENIN-UHFFFAOYSA-N 180.295 3.005 0 50 AGAA in-vitro CC[C@](N)(c1ccc(F)cc1)C(C)C 37755347 NIVFIIQYXYAOGF-GFCCVEGCSA-N 195.281 3.046 0 50 AGAA CC(C)c1cc(C=O)ccc1Cl 67802859 SMDNJVODZCCOMT-UHFFFAOYSA-N 182.650 3.276 0 50 AGAA Cc1cc(C)c(Br)s1 77050293 RKANUDQVJZLGOO-UHFFFAOYSA-N 191.093 3.127 0 50 AGAA COc1cc(Cl)cc(F)c1Cl 263623979 MHUAINFTCSDWSW-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CC/C=C/CC[C@@H]1CCC(=O)C1 382594329 GOJJUULPLKWFPP-HMDXOVGESA-N 166.264 3.102 0 50 AGAA Cc1ccccc1-c1ccccc1CO 1257116 AOMHBKWJLSGNIZ-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CCNc1ccc2ccccc2c1 1597850 AHEJURHRYJPYST-UHFFFAOYSA-N 171.243 3.272 0 50 AGAA in-vitro CC1(C)CCNc2c(Cl)cccc21 98180688 HTAZLKVIDBIQSZ-UHFFFAOYSA-N 195.693 3.433 0 50 AGAA CC(C)(C)c1cc2c(cc1O)CCC2 1665403 CJQCYICTQKBKLY-UHFFFAOYSA-N 190.286 3.178 0 50 AGAA CCC[C@H](C(C)=O)c1ccccc1 5560821 LQEVOFWEUZODAF-GFCCVEGCSA-N 176.259 3.159 0 50 AGAA Cc1cc(F)cc(F)c1C(F)(F)F 149603352 ZSLOVCXCPWPGQP-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA c1ccc2c(c1)Cc1ccccc1C2 1661344 WPDAVTSOEQEGMS-UHFFFAOYSA-N 180.250 3.182 0 50 AGAA in-vitro Cc1cc(C(F)F)c(F)cc1F 263622857 BMBCNLSZJUCPPX-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA COc1c(C)ccc(C)c1C(F)F 263623985 MIZVTYNHXNMBOY-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA C[C@H](N)c1ccc(-c2ccccc2)cc1 3394034 QVLZRPPCCDKMPO-NSHDSACASA-N 197.281 3.373 0 50 AGAA in-vitro CCCCCC[C@@H](CC)C(=O)O 5820436 DMUXSGAKEXSNGN-SECBINFHSA-N 172.268 3.068 0 50 AGAA CCc1ccc(-c2ccc(N)cc2)cc1 20390975 NMCSKBJWADPKPK-UHFFFAOYSA-N 197.281 3.498 0 50 AGAA C[C@H]1CCC[C@@H](c2cnc(N)s2)C1 163733185 JHADEYLVZOKGRU-JGVFFNPUSA-N 196.319 3.019 0 50 AGAA CCCCC/C=C\C=C\C(=O)OCC 4642624 OPCRGEVPIBLWAY-QNRZBPGKSA-N 196.290 3.242 0 50 AGAA endogenous,in-man Oc1cccc(SC2CCCC2)c1 126981271 FQIXWBLQDIGJGS-UHFFFAOYSA-N 194.299 3.427 0 50 AGAA Cc1csc(Nc2ccccc2)n1 8306914 NTVCLKICUVTCND-UHFFFAOYSA-N 190.271 3.195 0 50 AGAA Clc1ccc2onc(Cl)c2c1 34091284 PJMDBZXSQGQSDQ-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA in-vitro c1ccc2sc(C3CC3)nc2c1 81973484 ZHQIJGGKCQBNNB-UHFFFAOYSA-N 175.256 3.174 0 50 AGAA C[C@@H]1CN[C@H](C2CCCCC2)[C@@H](C)C1 306762434 XXFHKYGRXROBSF-GVXVVHGQSA-N 195.350 3.201 0 50 AGAA Oc1ccc(Nc2ccccc2)cc1 394998 JTTMYKSFKOOQLP-UHFFFAOYSA-N 185.226 3.136 0 50 AGAA endogenous,in-man C[C@@H]1CN[C@@H](C2CCCCC2)[C@H](C)C1 306762432 XXFHKYGRXROBSF-DMDPSCGWSA-N 195.350 3.201 0 50 AGAA Fc1cc(F)c2nc(Cl)ccc2c1 70054987 HVUJMZQHTOKLAE-UHFFFAOYSA-N 199.587 3.166 0 50 AGAA [C-]#[N+]c1ccc(Br)cc1C 100000364 INTGPUSTCUFVPV-UHFFFAOYSA-N 196.047 3.308 0 50 AGAA in-vitro C1=CCc2ccccc2C=CC1 101080816 OVJZFPAXXCRCJB-UHFFFAOYSA-N 156.228 3.202 0 50 AGAA Fc1ccc(C2CC2)cc1Cl 200322523 PXXDWHIHQIIPCW-UHFFFAOYSA-N 170.614 3.357 0 50 AGAA C[C@H]1CCC[C@H]2[C@@H](C)[C@@]12C 71785553 SDBSKZZVLNEBJW-QCLAVDOMSA-N 138.254 3.079 0 50 AGAA Br/C=C/[C@H]1CC=CCC1 685964129 YYDBMROAFVNFBI-CZEYKFRCSA-N 187.080 3.251 0 50 AGAA CCC(C)(C)[C@H]1CCC(=O)[C@H](F)C1 536953006 PPWSTKCNTMEFMP-DTWKUNHWSA-N 186.270 3.130 0 50 AGAA Cc1ccccc1Nc1cccc(O)c1 154468 SUHWXARLXCIBFK-UHFFFAOYSA-N 199.253 3.444 0 50 AGAA CCCCCC(C)C 1615323 JVSWJIKNEAIKJW-UHFFFAOYSA-N 114.232 3.223 0 50 AGAA biogenic,in-vitro c1ccc(Cc2ccccc2)cc1 1680359 CZZYITDELCSZES-UHFFFAOYSA-N 168.239 3.277 0 50 AGAA in-vitro Clc1ccccc1Br 404308 QBELEDRHMPMKHP-UHFFFAOYSA-N 191.455 3.103 0 50 AGAA CC1=CCC(=C(C)C)CC1 968225 MOYAFQVGZZPNRA-UHFFFAOYSA-N 136.238 3.453 0 50 AGAA endogenous,in-man CCC(C)(C)C1CCC(=O)CC1 1577479 DCSKAMGZSIRJAQ-UHFFFAOYSA-N 168.280 3.182 0 50 AGAA CSCCCCCCSC 1635716 YRPUVJJVONDEFR-UHFFFAOYSA-N 178.366 3.273 0 50 AGAA CCCC[C@H](CC)CC[C@@H](C)O 1711256 WYXKGYXADPUOOM-MNOVXSKESA-N 172.312 3.364 0 50 AGAA in-vitro CCCCCNc1ccccc1 1841113 UMNSMBWAESLVOC-UHFFFAOYSA-N 163.264 3.289 0 50 AGAA in-vitro CC/C=C(\C)[C@@H](O)CCCCC 5820755 WSTQLNQRVZNEDV-UQSGXBNBSA-N 170.296 3.284 0 50 AGAA Cc1ccc(F)cc1C(F)(F)F 66329438 XXLNKGOPDHIOCS-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA CCOc1ccc(C(C)(C)C)cc1O 36200120 LIVZJUFVZSBIDO-UHFFFAOYSA-N 194.274 3.088 0 50 AGAA C1=C[C@H](Sc2ccccc2)CC1 37625844 CSZVEJUYINLXFS-NSHDSACASA-N 176.284 3.497 0 50 AGAA [C-]#[N+]c1ccc(Cl)cc1C 59160373 OCUALJWHMLJTFU-UHFFFAOYSA-N 151.596 3.199 0 50 AGAA in-vitro CCCCCC(=O)c1ccc(O)cc1 1594900 YDGNMJZDWLQUTE-UHFFFAOYSA-N 192.258 3.155 0 50 AGAA in-vitro Clc1cc(Cl)c2[nH]ccc2c1 21987777 RKGKZFMRYKCMEJ-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA c1cc(-c2cnco2)c2occc2c1 602993626 BEUNQVAAKHZUER-UHFFFAOYSA-N 185.182 3.088 0 50 AGAA Cc1ccc2sccc2c1 2510203 DOHZWDWNQFZIKH-UHFFFAOYSA-N 148.230 3.210 0 50 AGAA in-vitro CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 4411043 XHXUANMFYXWVNG-ZMLRMANQSA-N 198.306 3.010 0 50 AGAA biogenic,in-vitro C1=C(Sc2ccccc2)CCO1 43198865 XVVWTZGCUOURBT-UHFFFAOYSA-N 178.256 3.040 0 50 AGAA C[Si](C)(C)[C@H]1C=CCCC1 169827642 FCACYTOEWPLUEG-VIFPVBQESA-N 154.329 3.435 0 50 AGAA O=Cc1ccc(-c2cccs2)cc1 158701 UECDQUOWFRTJOH-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro Cc1cc(C(F)(F)F)ccc1F 59591071 SPICZPCIWHHXED-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro Cc1cc(C)cc([C@@H]2CCCCN2)c1 2582631 ITOUMWCWDRQGPJ-ZDUSSCGKSA-N 189.302 3.118 0 50 AGAA CC(C)=CCN1[C@H](C)CCC[C@H]1C 44125855 IYXUODTYCDQUJI-VXGBXAGGSA-N 181.323 3.216 0 50 AGAA CC[C@@H]1CCC[C@H](C)C1 2034455 UDDVMPHNQKRNNS-DTWKUNHWSA-N 126.243 3.223 0 50 AGAA in-vitro C[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C)(C3)C2 252586004 MUQFEEYWQQZABK-PRRUJLLQSA-N 164.292 3.469 0 50 AGAA CC[C@@H]1CCCC[C@H]1C 2034445 XARGIVYWQPXRTC-RKDXNWHRSA-N 126.243 3.223 0 50 AGAA CCSc1ccc(C)cc1 1693364 TXMFDSUMJLQLGB-UHFFFAOYSA-N 152.262 3.107 0 50 AGAA in-vitro CC1=C(/C=C/C(=O)O)C(C)(C)CCC1 3954496 RCVGWZAQWMJQHG-VOTSOKGWSA-N 194.274 3.154 0 50 AGAA in-vitro C=CC1=CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 257356253 HAYHGKDKATXAHC-BJDJZHNGSA-N 160.260 3.165 0 50 AGAA Cc1ccc(-c2csc(C)n2)cc1 6592 UNKWGSWPXYCNPW-UHFFFAOYSA-N 189.283 3.427 0 50 AGAA in-vitro Cc1ccccc1CNC1CCCC1 16362684 DQNQCGNZLHEJQR-UHFFFAOYSA-N 189.302 3.027 0 50 AGAA in-vitro FC(F)(F)c1cccc2cc[nH]c12 26894090 VRAYAPZSEPNOTI-UHFFFAOYSA-N 185.148 3.187 0 50 AGAA CCC[C@@H](CC)C[C@@H](CC)CO 32216428 MPSSVYBWYAOYHH-GHMZBOCLSA-N 172.312 3.221 0 50 AGAA CCOc1ccc(Cl)cc1C 105004601 UHQOBGKIAAQMOS-UHFFFAOYSA-N 170.639 3.047 0 50 AGAA C[Si](C)(C)C1([C@@H]2CCCC2=O)CC1 169829278 CVYCKCMPUVFYJX-SECBINFHSA-N 196.366 3.228 0 50 AGAA CSCc1ccc(Cl)cc1 396535 IXJYIAHRRUZCOB-UHFFFAOYSA-N 172.680 3.203 0 50 AGAA CCCOc1cccc(Cl)c1 70233496 JDJIOQZPGMROOT-UHFFFAOYSA-N 170.639 3.129 0 50 AGAA C[C@@H](N)c1ccc(-c2ccccc2)cc1 3394037 QVLZRPPCCDKMPO-LLVKDONJSA-N 197.281 3.373 0 50 AGAA Cc1cc(Cl)ccc1-n1cccc1 4237747 QXIIAZZHEXLCJY-UHFFFAOYSA-N 191.661 3.439 0 50 AGAA in-vitro CC1[C@H](C)CCC[C@H]1C 72099275 DQTVJLHNWPRPPH-HTQZYQBOSA-N 126.243 3.079 0 50 AGAA biogenic,in-vitro Cc1ccc2c(c1)C(=O)c1ccccc1-2 969511 KXXOMIPLRDTZCC-UHFFFAOYSA-N 194.233 3.206 0 50 AGAA in-vitro CC(C)c1cccc2c1OC(C)(C)O2 22058091 DHDJXCHGRUOYCV-UHFFFAOYSA-N 192.258 3.317 0 50 AGAA in-vitro Cc1cc(F)cc(Cl)c1Cl 67794460 RDSWALSWSHWUDM-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA Cc1nc(-c2ccccc2F)cs1 75838618 GCZHKMJJVUOWMY-UHFFFAOYSA-N 193.246 3.258 0 50 AGAA in-vitro Nc1cc(C2CCCCC2)ccc1O 155501 LGIWCQVLZIYRAR-UHFFFAOYSA-N 191.274 3.022 0 50 AGAA in-vitro COc1ccc2c(c1)C(C)(C)C(C)=N2 9970440 UOGHZHPESMATDD-UHFFFAOYSA-N 189.258 3.079 0 50 AGAA in-vitro Cc1ccc(C(F)(F)F)c(F)c1 63148554 GWWHXSLLCSBGRO-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro CCOc1cccc2ccccc12 1673036 APWZAIZNWQFZBK-UHFFFAOYSA-N 172.227 3.239 0 50 AGAA CC(C)(O)c1cccc2ccccc12 1675301 IBENYRAUOZMVRG-UHFFFAOYSA-N 186.254 3.067 0 50 AGAA O=C1CCC23CCCCC12CCCC3 45028079 YFVLYLMIFXVMOK-UHFFFAOYSA-N 192.302 3.470 0 50 AGAA Fc1cc(Cl)cc(F)c1Cl 66318960 BGLYRDVGSKIPGA-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA Cc1c(O)cc2ccccc2c1C 168967091 DPQILBPFOYSPEV-UHFFFAOYSA-N 172.227 3.162 0 50 AGAA Clc1cncc(Cl)c1Cl 403158 KKWRVUBDCJQHBZ-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@H](C)O 5766919 PWDOJWCZWKWKSE-IDDPWSFUSA-N 194.318 3.306 0 50 AGAA endogenous,in-man CSc1ccc(Cl)c(S)c1 71791918 BOWUCIGRWRVEPK-UHFFFAOYSA-N 190.720 3.351 0 50 AGAA Cc1ccc([C@@H]2CCCCCN2)cc1 2582661 COHNBVKUGIKOPE-ZDUSSCGKSA-N 189.302 3.200 0 50 AGAA in-vitro FC(F)c1c(Cl)ccnc1Cl 59206959 KFPZXRBXQUGEJU-UHFFFAOYSA-N 197.999 3.326 0 50 AGAA CCC(CC)N(C(C)C)C(C)C 2584408 BDKMTSFYPWEJRE-UHFFFAOYSA-N 171.328 3.294 0 50 AGAA in-vitro CCCSc1ccc(OC)cc1 39207066 LGERTTXLZNHNAI-UHFFFAOYSA-N 182.288 3.197 0 50 AGAA CCCCCc1ccccc1 1699444 PWATWSYOIIXYMA-UHFFFAOYSA-N 148.249 3.419 0 50 AGAA biogenic,in-man COc1ccc2c(c1)CC[C@H]2C(C)C 3122102 SPCIGDFHYDECSK-LBPRGKRZSA-N 190.286 3.381 0 50 AGAA Nc1ccc2oc3ccccc3c2c1 3308501 FFYZMBQLAYDJIG-UHFFFAOYSA-N 183.210 3.168 0 50 AGAA in-vitro CC1=CC[C@@H](C[C@@H]2CCCO2)CC1 39247191 TYUJHJFKMAIWDK-NEPJUHHUSA-N 180.291 3.302 0 50 AGAA Fc1ccccc1C(F)(F)Cl 71790219 MAPGNFOESSJGBG-UHFFFAOYSA-N 180.556 3.114 0 50 AGAA in-vitro Cc1cc(O)c(Cl)c(Cl)c1 148604123 VMLNKPCIONBENX-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA Cc1cc(O)c(Cl)c(C)c1Cl 1280 IYOLBFFHPZOQGW-UHFFFAOYSA-N 191.057 3.316 0 50 AGAA biogenic,in-man C=COCC1CCC(COC=C)CC1 2571950 DQNSRQYYCSXZDF-UHFFFAOYSA-N 196.290 3.113 0 50 AGAA Cc1ccc(-c2ccccc2O)cc1 16947248 ZZFKRTRYOSBWQY-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro CC(C)(C)C12CCCC3[C@@H]1[C@@H]32 101047400 FSYWZDJPEVRNPO-VCZAYRLQSA-N 150.265 3.079 0 50 AGAA C1=C[C@@H](Sc2ccccc2)CC1 37625845 CSZVEJUYINLXFS-LLVKDONJSA-N 176.284 3.497 0 50 AGAA CCC[C@@H]([C@H](O)CC)[Si](C)(C)C 169827523 LCSOLXAJYGYYKM-ZJUUUORDSA-N 188.387 3.266 0 50 AGAA CCCC(C)(C)CC 1699558 KUMXLFIBWFCMOJ-UHFFFAOYSA-N 114.232 3.223 0 50 AGAA endogenous,in-man CC1=C[C@H]2[C@@H]1[C@@H]1C=C/C=C/[C@@H]2C=C1 104279556 MDHMZRRHTGHVSL-IISPZKPNSA-N 170.255 3.107 0 50 AGAA Cc1cnc2ccccc2c1Cl 1736863 PQBLNZUMJQLZAC-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA Fc1ccc2c(Cl)nccc2c1 36258008 QZBWBBHQRLUOTM-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Cc1cc(F)cc(C(F)(F)F)c1 66329356 UWBNDZJSKMKSOD-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA c1ccc(-c2onc3ccccc23)cc1 396982 HTNPXVDBSMVQMI-UHFFFAOYSA-N 195.221 3.495 0 50 AGAA CC(C)c1ccc([C@H]2CCCN2)cc1 4234768 ZYXHXFDDXNHWHZ-CYBMUJFWSA-N 189.302 3.235 0 50 AGAA in-vitro COC(C)(C)[C@@H](C)C(C)=C(C)C 45070328 HWCHHFSTNGCWCE-JTQLQIEISA-N 170.296 3.404 0 50 AGAA Cc1ccc2nc(C3=CC=CC3)[nH]c2c1 98074344 BBWMEKWBWQPWQB-UHFFFAOYSA-N 196.253 3.215 0 50 AGAA Brc1ccc2occc2c1 158636 AYOVPQORFBWFNO-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA CCCCC(=O)c1ccccc1 1689463 XKGLSKVNOSHTAD-UHFFFAOYSA-N 162.232 3.060 0 50 AGAA endogenous,in-man C1CCC(CNC2CCCCC2)CC1 5828550 JMXKCMGJNZQWDD-UHFFFAOYSA-N 195.350 3.489 0 50 AGAA CCOP(=O)(OCC)[C@H](C)CC 4262520 TZMPEZLXOGOPPQ-MRVPVSSYSA-N 194.211 3.051 0 50 AGAA CCCC(=O)c1ccc(Cl)cc1O 71773696 NJFFCTTYNCSFBK-UHFFFAOYSA-N 198.649 3.028 0 50 AGAA Cc1c(F)cc(C(F)F)cc1F 263623981 MHZLHRPDANVOKR-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Cc1ccc(-c2ccc(CO)cc2)cc1 1260160 BNMMMXOMDSTFKQ-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro O=Cc1cccc(-c2ccccc2)c1 2383275 KFKSIUOALVIACE-UHFFFAOYSA-N 182.222 3.166 0 50 AGAA in-vitro CSc1cc(C)ccc1C 2511082 GUMBTPYGNZMDCU-UHFFFAOYSA-N 152.262 3.025 0 50 AGAA c1ccc(COCc2ccccc2)cc1 1687322 MHDVGSVTJDSBDK-UHFFFAOYSA-N 198.265 3.403 0 50 AGAA endogenous,in-man CCc1cccc(C)c1Br 49811938 KOJNEAZHYRZOPM-UHFFFAOYSA-N 199.091 3.320 0 50 AGAA Oc1cccc(CCc2ccccc2)c1 6096240 AIHZDRMFOVBNAV-UHFFFAOYSA-N 198.265 3.177 0 50 AGAA in-vitro Cc1ccccc1-c1ccc(CO)cc1 1257428 KNPCHSOAWDGHNI-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA CCCCSC(C)(C)C 2166609 XRYKNXGXIFPTKH-UHFFFAOYSA-N 146.299 3.318 0 50 AGAA C[Si](C)(C)C1SCCCS1 169746431 BTTUMVHWIAXYPJ-UHFFFAOYSA-N 192.425 3.060 0 50 AGAA CC1(C)CC=C(Cl)CC1 261493507 CLQUDBAMGLAMLC-UHFFFAOYSA-N 144.645 3.319 0 50 AGAA CNc1ccccc1Cc1ccccc1 1225196 NRLRYMMORWSFTE-UHFFFAOYSA-N 197.281 3.319 0 50 AGAA Cc1ccccc1[C@H](O)c1ccccc1 1232430 MXHXXJOHFRHBFB-CQSZACIVSA-N 198.265 3.077 0 50 AGAA in-vitro COc1cc(C)c(C)cc1C(F)F 263623623 JCJKPMPTQSGIDT-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA O=C(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 3860926 RMHYEJKELLBHSV-KGYLQXTDSA-N 198.265 3.082 0 50 AGAA CCC(=O)c1ccc2c(c1)CCCC2 6050660 PHNDNMUNLFAVNR-UHFFFAOYSA-N 188.270 3.158 0 50 AGAA C[Si](C)(C)[C@@H]1[C@H]2C=CCC[C@@H]21 169826846 DIYAPDGWLVZPNR-LPEHRKFASA-N 166.340 3.291 0 50 AGAA CC(C)[C@]1(C)C=CC=CC(C)(C)C1=O 45028037 OSYWVNIACHVUEX-ZDUSSCGKSA-N 192.302 3.370 0 50 AGAA CCOc1cc(F)c(Cl)cc1F 261493524 CUGWGPDRBHWIOS-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA Cc1cc(Cl)c(F)c(Cl)c1 64220107 VLNNDMIUOQYDOX-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA CC1(C)CC(=O)c2ccccc2S1 343796 FJMCSSKIPWJNLP-UHFFFAOYSA-N 192.283 3.144 0 50 AGAA C[C@@H]1CC(C)(C)Nc2ccccc21 1235053 KSNRDYQOHXQKAB-SECBINFHSA-N 175.275 3.384 0 50 AGAA in-vitro Fc1ccc(CC(F)(F)F)c(F)c1 63361065 VDNQQGMKNJPUTB-UHFFFAOYSA-N 196.118 3.070 0 50 AGAA Cc1cc(Cl)nc2ccccc12 404326 PFEIMKNQOIFKSW-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA CC1(C)CNc2cccc(Cl)c21 39947641 LMZKHSQQRCFDCU-UHFFFAOYSA-N 181.666 3.043 0 50 AGAA in-vitro C[C@H]1C=CC([Si](C)(C)C)=CC1 169828539 OYRRSUKXSNDTAT-VIFPVBQESA-N 166.340 3.386 0 50 AGAA Oc1cccc(-c2ccsc2)c1F 725270375 JLHZBIWRRSMICL-UHFFFAOYSA-N 194.230 3.260 0 50 AGAA Cc1cc(Cl)c(F)cc1Cl 79387467 YYKFTHZQKSDZAK-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA Cc1c(F)ccc(F)c1C(F)F 263624433 QKFFWBBPWSDKQL-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Oc1c(Cl)ccc(Cl)c1Cl 388308 XGCHAIDDPMFRLJ-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA in-vitro CC(=O)OCC[C@H](C)CC(C)(C)C 2032996 DGKXDLCVQSQVBC-VIFPVBQESA-N 186.295 3.012 0 50 AGAA CCC[C@H]1CCCC[C@H]1CC(=O)O 395726 OOSUDHWNRPITAQ-UWVGGRQHSA-N 184.279 3.068 0 50 AGAA CCCCC[C@](C)(O)CCC 1680238 GDCOAKPWVJCNGI-SNVBAGLBSA-N 158.285 3.118 0 50 AGAA in-vitro CSc1ccc(Cl)cc1 161046 KIQQUVJOLVCZKG-UHFFFAOYSA-N 158.653 3.062 0 50 AGAA CCCc1ccc(Br)cc1 1627242 NUPWGLKBGVNSJX-UHFFFAOYSA-N 199.091 3.402 0 50 AGAA in-vitro CC/C=C(\C)[C@H](O)CCCCC 2567601 WSTQLNQRVZNEDV-RJCSOLBVSA-N 170.296 3.284 0 50 AGAA Nc1ccccc1-c1ccc(F)cc1 2574097 OIRYNNTWJJMYNB-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro CCCCCCc1ccc(O)cc1O 1576892 WFJIVOKAWHGMBH-UHFFFAOYSA-N 194.274 3.221 0 50 AGAA endogenous,fda CC[C@H](C)C[C@@](C)(O)C(C)(C)C 4824280 HKFMKWBAYRMABT-GXSJLCMTSA-N 172.312 3.220 0 50 AGAA Oc1ccc(Oc2ccccc2)cc1 158246 ZSBDGXGICLIJGD-UHFFFAOYSA-N 186.210 3.185 0 50 AGAA biogenic,in-vitro CC1(C)C(=O)CC[C@@]2(C)CCCC=C12 3121790 GRCMSFFGWKAZLY-CYBMUJFWSA-N 192.302 3.492 0 50 AGAA c1ccc2c(c1)NC1(CCCCC1)N2 97479 YWEQCYWQCBWFMN-UHFFFAOYSA-N 188.274 3.184 0 50 AGAA CCC(=O)c1ccc2ccccc2c1 1577331 QLYPHTMKMPIJNG-UHFFFAOYSA-N 184.238 3.433 0 50 AGAA in-vitro C[C@@H](Nc1ccccc1)c1cccnc1 586719 HLOSIEUNEDTQHV-LLVKDONJSA-N 198.269 3.255 0 50 AGAA in-vitro C[C@@H]1CC(C)(C)Nc2ccc(O)cc21 1076003 WYUZAQKIFRPZED-MRVPVSSYSA-N 191.274 3.090 0 50 AGAA in-vitro CC/C=C\CCOC(=O)C/C=C\CC 14438663 UZJQQWFHPLYECS-SFECMWDFSA-N 196.290 3.242 0 50 AGAA endogenous,in-man CC/C=C(\C)C=C(C)C 71785533 FFLHUMMPCUSQSJ-RMKNXTFCSA-N 124.227 3.309 0 50 AGAA CC1=C[C@@H]2C[C@H]1[C@H]1C(C)=CC[C@H]12 136252434 NUAKIPFPYYHNLG-KXNHARMFSA-N 160.260 3.165 0 50 AGAA Clc1cnc(Cl)c(Cl)c1 84933 CNLIIAKAAMFCJG-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro CC(C)C[C@H](C)C[C@@H](O)CC(C)C 1690318 LFEHSRSSAGQWNI-RYUDHWBXSA-N 186.339 3.466 0 50 AGAA FC(F)(F)Cc1ccccc1Cl 66329377 WGQGWJIUZVXRKN-UHFFFAOYSA-N 194.583 3.445 0 50 AGAA C[C@@H]1CCC[C@H]([C@H]2CCCC[C@H]2O)C1 238857229 YJRKICUHINGZKG-YVECIDJPSA-N 196.334 3.364 0 50 AGAA in-vitro CC(C)c1cnc(C(C)C)c(Cl)n1 35882099 BBIWVGIJONRRJB-UHFFFAOYSA-N 198.697 3.377 0 50 AGAA CO[C@@](C)(c1ccccc1)C(C)C 2170661 HZULKFOJQLBWMA-GFCCVEGCSA-N 178.275 3.204 0 50 AGAA CC(C)(C)c1cc(F)c(C=O)cc1F 238118768 JWXJGTCZEKLFAX-UHFFFAOYSA-N 198.212 3.075 0 50 AGAA C1=CC[C@]23C=C[C@]2(C1)C[C@@H]1C[C@H]1C3 253588752 QSNBNABVKXWMBV-WUHRBBMRSA-N 172.271 3.309 0 50 AGAA CSc1nc2cc(Cl)ccc2o1 1615418 DDQGNGANBLTNFD-UHFFFAOYSA-N 199.662 3.203 0 50 AGAA in-vitro Cc1cc(Cl)c(C=O)c(Cl)c1 40448733 AACXQAPPAREFQR-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA in-vitro C/C(=C\[S@](=O)C(C)(C)C)C(C)C 95495809 ICNMACVNZVFUNE-YPUOHESYSA-N 188.336 3.093 0 50 AGAA C[Si](C)(C)/C=C/C1(O)CCCCC1 169828213 AWHIZKVFNVNTPS-MDZDMXLPSA-N 198.382 3.115 0 50 AGAA CCCCCC[C@@H]1CCCCN1 3734438 CVQIVQWRZCBIBC-LLVKDONJSA-N 169.312 3.099 0 50 AGAA in-vitro COc1cc2cc[nH]c2c2ccccc12 71773474 DGGPMXAQMFWTBH-UHFFFAOYSA-N 197.237 3.330 0 50 AGAA CC/C=C/CCCC 1615751 YCTDZYMMFQCTEO-FNORWQNLSA-N 112.216 3.143 0 50 AGAA Fc1ccc(Cc2cccs2)cc1 2569983 YBIBLJMBFUFDOM-UHFFFAOYSA-N 192.258 3.478 0 50 AGAA in-vitro Cc1nc2cc3ccccc3cc2o1 370129 WMIHEWJRNFUVNR-UHFFFAOYSA-N 183.210 3.289 0 50 AGAA in-vitro CCC[C@@H](C)[C@@H](C)CC 1606156 MAKRYGRRIKSDES-DTWKUNHWSA-N 128.259 3.469 0 50 AGAA endogenous,in-man CCCCC/C=C/C(=O)OC(C)(C)C 43761587 NZHMSRWEDCYVCB-MDZDMXLPSA-N 198.306 3.465 0 50 AGAA C[C@H]1CC[C@@H](CCCC(=O)O)C1(C)C 95347762 LYFXCRCUENNESS-VHSXEESVSA-N 198.306 3.314 0 50 AGAA in-vitro COc1c(Cl)ccc(Cl)c1F 263624107 NLHBFFXEWZXQQI-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA O=C1c2ccccc2-c2cc(F)ccc21 1682491 WNABGBVMUJCYJP-UHFFFAOYSA-N 198.196 3.037 0 50 AGAA in-vitro CCCCC[C@@H](O)c1ccccc1 2578943 SVCRDVHXRDRHCP-GFCCVEGCSA-N 178.275 3.300 0 50 AGAA in-vitro c1ccc(NC2CCCCC2)cc1 5933931 TXTHKGMZDDTZFD-UHFFFAOYSA-N 175.275 3.431 0 50 AGAA CCCNc1cc(C)cc(C)c1 19737770 YYLLHTCECJVDFD-UHFFFAOYSA-N 163.264 3.125 0 50 AGAA Sc1cccc(Cl)c1Cl 167058 QGRKONUHHGBHRB-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA in-vitro CCCNc1ccc(C)c(C)c1 19920249 IUUUZHVOTZWDBN-UHFFFAOYSA-N 163.264 3.125 0 50 AGAA in-vitro COc1ccc2c(c1)C1C=CC2C=C1 45027948 AUZAHLBTPOXEKZ-UHFFFAOYSA-N 184.238 3.002 0 50 AGAA C1CC[C@@H]2[C@H](C1)O[C@@H]1CCCC[C@@H]21 113863452 XTDNMGZRUWMVLT-FIQHERPVSA-N 180.291 3.134 0 50 AGAA in-vitro CC1=C[C@@H]2C[C@H]1[C@H]1C(C)=CC[C@@H]12 118780966 NUAKIPFPYYHNLG-KKOKHZNYSA-N 160.260 3.165 0 50 AGAA CC1=C[C@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@@H]12 254798163 MDHMZRRHTGHVSL-ZDEQEGDKSA-N 170.255 3.107 0 50 AGAA Oc1ccc(SC(F)(F)F)cc1 164905 YYCPTWHVKSATQK-UHFFFAOYSA-N 194.177 3.004 0 50 AGAA in-vitro Fc1cccc2nccc(Cl)c12 49582003 DYIKKKLIBMNUEU-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Cc1cc(Cl)n(C2CCCCC2)n1 71773253 QGARAIUIRLLFRO-UHFFFAOYSA-N 198.697 3.350 0 50 AGAA CCc1ccc(O)c(C(C)(C)C)c1 2041170 LZHCVNIARUXHAL-UHFFFAOYSA-N 178.275 3.252 0 50 AGAA CC[C@H](C)S[C@@H](C)CC 4501397 IEBAOPMEYUWQPD-YUMQZZPRSA-N 146.299 3.317 0 50 AGAA in-vitro CCC(=S)Nc1ccc(Cl)cc1 5734027 NXRZBVQXCLWNFY-UHFFFAOYSA-N 199.706 3.489 0 50 AGAA in-vitro CCCCCC1CCC(N)CC1 34154404 NQEVYZKSODGUEK-UHFFFAOYSA-N 169.312 3.084 0 50 AGAA Cc1ccc(Cc2ccccc2O)cc1 2163564 TVGZELAGISCEBS-UHFFFAOYSA-N 198.265 3.291 0 50 AGAA CCOc1ccc2nc(C)sc2c1 298393 PKRZJVQWLOOWHD-UHFFFAOYSA-N 193.271 3.003 0 50 AGAA in-vitro CC1=C[C@H](C)[C@H]2CO[C@H](C(C)C)[C@H]1C2 102527088 KWFNXHGFKQKQNM-ZBAXXZLZSA-N 194.318 3.260 0 50 AGAA CC[C@H](C)Oc1cccc(Cl)c1N 132685019 PVQJUKYLWSYNPC-ZETCQYMHSA-N 199.681 3.100 0 50 AGAA Cc1cccc(C(C)(C)C)c1 1602841 JTIAYWZZZOZUTK-UHFFFAOYSA-N 148.249 3.293 0 50 AGAA in-vitro C[C@H](N)c1cc(Cl)ccc1Cl 3705306 IVVIPUWVXFLYSU-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro CC[C@H]1C(Br)=CC[C@@H]1C 71786112 ANFAFGMTZYOYAM-NKWVEPMBSA-N 189.096 3.331 0 50 AGAA Fc1cc(Cl)ccc1C1CC1 113824456 OCUKTLLIDULXCC-UHFFFAOYSA-N 170.614 3.357 0 50 AGAA C1=C(c2ccccn2)CCCC1 15781594 RMSSVEWIIHKOQK-UHFFFAOYSA-N 159.232 3.039 0 50 AGAA O=C1C[C@H]2CCCCC[C@@]3(C=C[C@@H]13)C2 45072138 XJPGYRKQNNNZPS-NTZNESFSSA-N 190.286 3.102 0 50 AGAA C[C@@H](N)c1ccc(Cl)cc1Cl 3378501 OUVZHZAOWDHBOU-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA in-vitro CCC(CC)C[C@@H]1CCCC[C@H]1O 1690309 DNPIKQAQDBSXHV-NWDGAFQWSA-N 184.323 3.364 0 50 AGAA in-vitro CCCCc1ccc(S)cc1 20431089 PVQZSZNJUBQKJW-UHFFFAOYSA-N 166.289 3.318 0 50 AGAA C[C@]12CCCC=C1Nc1ccccc12 100817508 VQMXLZOLTWQPKH-CYBMUJFWSA-N 185.270 3.438 0 50 AGAA Cc1[nH]c2ccc(Cl)cc2c1C 17146050 UGVBTQYPCQFAER-UHFFFAOYSA-N 179.650 3.438 0 50 AGAA [C-]#[N+]Cc1ccc2ccccc2c1 111847410 BDVQAKMFGIDYNF-UHFFFAOYSA-N 167.211 3.259 0 50 AGAA Cc1ccc(-c2ccccc2C=O)o1 2525670 XBNQFPPQJHCVIB-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA in-vitro CC(C)(C)c1ccc(CN)c(Cl)c1 199970906 SCAKUFHVEVEDMO-UHFFFAOYSA-N 197.709 3.096 0 50 AGAA CCN1[C](C)Sc2ccccc21 1857790606 CJXKSEUYUMFELD-UHFFFAOYSA-N 178.280 3.128 0 50 AGAA CC(C)(C)OC(=O)Nc1ccccc1 225818 KZZHPWMVEVZEFG-UHFFFAOYSA-N 193.246 3.034 0 50 AGAA in-vitro Nc1ccc(-c2cccc(F)c2)cc1 2574123 DOUHEBIOTFMLAJ-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro CC1CC(OCc2ccccc2)C1 163190267 UTXRUYDONYLBIQ-UHFFFAOYSA-N 176.259 3.002 0 50 AGAA Cc1cccnc1NC1CCCCC1 3249313 LKMFUVVVZFUIES-UHFFFAOYSA-N 190.290 3.135 0 50 AGAA in-vitro C[Si](C)(C)C[Si](C)(C)C 169746532 GYIODRUWWNNGPI-UHFFFAOYSA-N 160.409 3.202 0 50 AGAA in-vitro CC(C)=CCCc1ccoc1 1846557 XNGKCOFXDHYSGR-UHFFFAOYSA-N 150.221 3.178 0 50 AGAA biogenic,in-vitro Fc1ccc(S)cc1C(F)(F)F 36532990 ZJMVICZUOVOBPE-UHFFFAOYSA-N 196.168 3.133 0 50 AGAA Cc1ccc(C(F)(F)F)c(C)c1 67800060 MMNSBYZZXGPGEK-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA CCCC1CCC([C@H](C)C(=O)O)CC1 86717317 OBLRHNHSBRHPRN-WHXUTIOJSA-N 198.306 3.314 0 50 AGAA CSc1cc(C)cc(C)c1 2511085 ZHRCEGLNBBUOOS-UHFFFAOYSA-N 152.262 3.025 0 50 AGAA in-vitro CCCC(=O)c1ccc(Cl)c(O)c1 261493940 MGGSJNZXPDGUOF-UHFFFAOYSA-N 198.649 3.028 0 50 AGAA c1ccc(OC2CCCC2)cc1 37626009 NNKOHFRNPSBBQP-UHFFFAOYSA-N 162.232 3.008 0 50 AGAA in-vitro Fc1cc(Cl)cc(C(F)F)c1 96024798 RIBPSSSCRZSNSV-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA CCC1CCC(F)(F)CC1 66324181 JDPBWSJODBUYKA-UHFFFAOYSA-N 148.196 3.222 0 50 AGAA FC(F)(F)C1=CCc2ccccc21 66329376 PCPRMODISMAALW-UHFFFAOYSA-N 184.160 3.188 0 50 AGAA in-vitro CC[C@@]1(NC)C(C)(C)[C@H]2CC[C@@]1(C)C2 216002098 JUOPIANZKVMECV-WCFLWFBJSA-N 195.350 3.201 0 50 AGAA Cc1cccc(NCc2ccccc2)n1 389644 FJZQUYGOKRVORO-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA Sc1ccc2ccccc2c1 1680382 RFCQDOVPMUSZMN-UHFFFAOYSA-N 160.241 3.129 0 50 AGAA endogenous,in-man CS/C=C/c1ccccc1 6019647 BWRWWBWZSDMTFX-BQYQJAHWSA-N 150.246 3.020 0 50 AGAA CCCC[C@@H](N)c1ccc(C)cc1C 19971446 NRYAWKHWJAFSAV-CYBMUJFWSA-N 191.318 3.493 0 50 AGAA c1ccc(COC2CCCC2)cc1 65337281 XQCOUULIMKYHIU-UHFFFAOYSA-N 176.259 3.146 0 50 AGAA in-vitro FC(F)(F)CCc1ccccc1 2555227 NLMURJDGDBEMAB-UHFFFAOYSA-N 174.165 3.182 0 50 AGAA CCC[C@@H]1CCCC[C@H]1OCC 45027863 NXNDAIVXGFTJFH-GHMZBOCLSA-N 170.296 3.382 0 50 AGAA Cc1nc(-c2cccs2)cs1 152345 HILMKDNBZMYHDJ-UHFFFAOYSA-N 181.285 3.180 0 50 AGAA CC[C@H]1CCC[C@H]2CCCC[C@H]1N2C 101036085 ALSSUGAUSSIJKX-YNEHKIRRSA-N 195.350 3.440 0 50 AGAA Fc1ccc2[nH]cc(CC(F)F)c2c1 261508523 UEKGEDKJZJCNMY-UHFFFAOYSA-N 199.175 3.115 0 50 AGAA CC(C)CN(CC(C)C)CC(C)C 2039907 IIFFFBSAXDNJHX-UHFFFAOYSA-N 185.355 3.256 0 50 AGAA CC1=CC[C@@H](C(C)C)C=C1 8418983 OGLDWXZKYODSOB-JTQLQIEISA-N 136.238 3.165 0 50 AGAA endogenous,in-man C1=CC[C@]23C=C[C@@]2(C1)C[C@@H]1C[C@@H]1C3 71785977 QSNBNABVKXWMBV-MPZDIEGVSA-N 172.271 3.309 0 50 AGAA O=C1CC[C@@]23CC=CC[C@]12CCCC3 101037630 DKWQTWDNXXYPTM-STQMWFEESA-N 190.286 3.246 0 50 AGAA CCCCNC/C=C/c1ccccc1 7261605 AZZYKBHEGUJORL-JXMROGBWSA-N 189.302 3.090 0 50 AGAA in-vitro Brc1cc2ccccc2o1 158632 RNEOFIVNTNLSEH-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA in-vitro Cc1cccc2c(Cl)nccc12 32299964 DPAPEFZCOKWLDM-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA Fc1cccc(/C=C/c2ccncc2)c1 34925433 PIWWCRHLRHAEQD-SNAWJCMRSA-N 199.228 3.391 0 50 AGAA O=Cc1cc(-c2ccsc2)cs1 22200972 PIXDIVGXUUHIPV-UHFFFAOYSA-N 194.280 3.289 0 50 AGAA C[C@H]1CC(C2CCCCC2)C[C@H](C)N1 307539704 YUIJTCJCPGOFSQ-QWRGUYRKSA-N 195.350 3.343 0 50 AGAA C[C@H](N)c1ccc(C(C)(C)C)cc1 2732103 HZUDLUBTTHIVTP-VIFPVBQESA-N 177.291 3.004 0 50 AGAA in-vitro CC(=O)c1cc(Cl)cc(Cl)c1 4254315 JGMBBKVZFUHCJC-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA in-vitro CCC[C@H](C)NCC1CCCCC1 19091332 XAWBTJCUUJDQQH-NSHDSACASA-N 183.339 3.345 0 50 AGAA Clc1cc(-c2cccs2)ccn1 116843552 WSDBIQZAFYFMGL-UHFFFAOYSA-N 195.674 3.464 0 50 AGAA CCc1ccc(CC)c(CC)c1 2040253 WNLWIOJSURYFIB-UHFFFAOYSA-N 162.276 3.374 0 50 AGAA CSc1nc2c(F)cccc2s1 38537874 PDJMWBTVBFQLAY-UHFFFAOYSA-N 199.275 3.157 0 50 AGAA in-vitro Cc1ccc(C(F)F)c(C)c1 112731871 MFLZCGVRYVECFB-UHFFFAOYSA-N 156.175 3.241 0 50 AGAA COc1ccc(-c2ccccc2)cc1 1080160 RHDYQUZYHZWTCI-UHFFFAOYSA-N 184.238 3.362 0 50 AGAA biogenic,in-vitro CCN(CC)Cc1cccc(Cl)c1 146439165 FSVXDYPLQHBKFT-UHFFFAOYSA-N 197.709 3.182 0 50 AGAA CN[C@@H](CCC(C)C)c1ccccc1 11757532 LZKWDXWGOKBCQI-ZDUSSCGKSA-N 191.318 3.383 0 50 AGAA in-vitro Cc1cc(F)c(F)cc1C(F)(F)F 67800079 WRFHKNNJGVHNFX-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA CC(C)Oc1cccc(Cl)c1F 98214291 KFIKOQMUJCNGGF-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA Fc1cc(F)c(C(F)F)cc1F 64270020 QCDSGWYQEVHVOG-UHFFFAOYSA-N 182.091 3.042 0 50 AGAA CSc1cc(Cl)cnc1Cl 95631127 GCAFVNUXYHVHMT-UHFFFAOYSA-N 194.086 3.110 0 50 AGAA O=C1c2ccccc2C[C@H]2CC=CC[C@H]12 1229963 BNTGBPZTDZWKFA-YPMHNXCESA-N 198.265 3.008 0 50 AGAA biogenic Cc1cc(C)c(Cl)cc1C 1689971 LJQDRBHJSRPHEP-UHFFFAOYSA-N 154.640 3.265 0 50 AGAA Clc1ccccc1[C@H]1CCCCN1 4234866 FTKLHBSSVCQTMM-LLVKDONJSA-N 195.693 3.155 0 50 AGAA CC(C)[C@H]1C=C[C@H](C)CC1 64633690 WHNGPXQYYRWQAS-UWVGGRQHSA-N 138.254 3.245 0 50 AGAA in-vitro Fc1ccc(C(F)F)cc1Cl 66323214 XEHBLRGJWPBARX-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA in-vitro C[C@H]1CCC[C@H](c2cnc(N)s2)C1 163733011 JHADEYLVZOKGRU-YUMQZZPRSA-N 196.319 3.019 0 50 AGAA CC[C@H](C)CN[C@@H]1CCCC[C@H]1C 238850675 CMHJODCOLJHWPV-QJPTWQEYSA-N 183.339 3.201 0 50 AGAA Fc1ccc2cccnc2c1Cl 299805621 XZDSHDNATUPBOV-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA CCCOc1ccc(Cl)cc1F 226180278 QKCCSTZBFVQSFO-UHFFFAOYSA-N 188.629 3.268 0 50 AGAA Clc1coc2ccccc12 39136297 GTCFHQUPWIYIIY-UHFFFAOYSA-N 152.580 3.086 0 50 AGAA CCC[C@H](C)[C@H](C)CC 1606159 MAKRYGRRIKSDES-BDAKNGLRSA-N 128.259 3.469 0 50 AGAA endogenous,in-man Cc1ccccc1[C@@H]1CCCCCN1 2582660 CIBNCGKWGANWBA-ZDUSSCGKSA-N 189.302 3.200 0 50 AGAA in-vitro c1ccc2c(-c3cc[nH]n3)cccc2c1 15022289 TVZLXTOULIAGKU-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vitro C=C(C)C(=O)OC1(C(C)C)CCCC1 112994127 GPXHHBYETPIZOU-UHFFFAOYSA-N 196.290 3.075 0 50 AGAA Cc1cccc(-c2cccc(N)c2)c1 1431204 IGBRHNWAPXUJRL-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro CCN(CC)c1ccccc1Cl 2522842 OQRCDIPTOADXMP-UHFFFAOYSA-N 183.682 3.186 0 50 AGAA in-vitro Cc1cc(Cl)cc(F)c1Cl 67794451 PWAYODKBROAKBF-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA in-vitro C=Cc1ccc(Cl)c(F)c1 82762062 ZCDHKYZAFKYYIU-UHFFFAOYSA-N 156.587 3.122 0 50 AGAA in-vitro CCC[C@H](C)[C@@H](O)c1ccccc1 5225376 AKMRXUUGAJOMFO-CMPLNLGQSA-N 178.275 3.156 0 50 AGAA Cc1cc2nccc(Cl)c2s1 88189800 SPIQAGPALJODCN-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro C[Si](C)(C)C12C3[C@@H]1CCC[C@@H]32 169826833 XOFXKRIIXHHECO-DKEVHCRPSA-N 166.340 3.125 0 50 AGAA COc1c(F)cc(Cl)cc1Cl 205459276 IEBYEVLZVFRCRY-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA c1ccc2cc(-c3ncc[nH]3)ccc2c1 45074626 CGKIWDGOFLFAEZ-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA Cc1cc(C)c2ncsc2c1C 222164146 SXVNIKNPUNIQIG-UHFFFAOYSA-N 177.272 3.222 0 50 AGAA Oc1ccc(C(F)(F)F)c(Cl)c1 34104114 KQFQPAJCFHNHKB-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro CCOc1c(F)ccc(F)c1Cl 306970198 IUSRITBYIKOGTH-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA Fc1ccc(F)c(Cl)c1Cl 66318944 LDIVLXPRDKCYQE-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA C1=C[C@@]23C=C[C@]2(C=C1)CCCC3 71785765 PATIUEOBXCLCSQ-TXEJJXNPSA-N 158.244 3.229 0 50 AGAA Cc1ccc(F)c(F)c1C(F)F 263623607 IZBYXQXYDLCFJP-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA CCC[C@H]1CCCC[C@@H]1CC(=O)O 395728 OOSUDHWNRPITAQ-VHSXEESVSA-N 184.279 3.068 0 50 AGAA Cc1ccc2cccc(C)c2c1 1690445 SPUWFVKLHHEKGV-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-man CCCC(CCC)C(=O)OC(C)C 165457950 HRXNGKUCYZHOGZ-UHFFFAOYSA-N 186.295 3.154 0 50 AGAA O=Cc1ccc2c(c1)Cc1ccccc1-2 1434605 MNQGEQSXFDKAPY-UHFFFAOYSA-N 194.233 3.070 0 50 AGAA in-vitro c1ccc2[nH]c(C3CCCC3)nc2c1 35165580 JIHVGOLTABHOBF-UHFFFAOYSA-N 186.258 3.221 0 50 AGAA C=Cc1ccc(Br)cc1 1690185 WGGLDBIZIQMEGH-UHFFFAOYSA-N 183.048 3.092 0 50 AGAA in-vitro CCCSC(=O)Nc1ccccc1 2166554 YVEDOVQPNWRWPV-UHFFFAOYSA-N 195.287 3.362 0 50 AGAA CCCCSc1ccc(N)cc1 16639430 LPOAFPIPCHFMQF-UHFFFAOYSA-N 181.304 3.161 0 50 AGAA Cc1cccc([C@H](N)c2ccccc2)c1 19414274 OLWWNHQOJUELFD-CQSZACIVSA-N 197.281 3.043 0 50 AGAA in-vitro Fc1ccc2cnc(Cl)cc2c1 166730461 DCIQKTBCWODWMH-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Cc1ccc(Cl)c2c1CCCN2 168233240 ONUHYBTVSQFHDI-UHFFFAOYSA-N 181.666 3.007 0 50 AGAA COc1ccc(C)c(C(F)F)c1C 263623063 DJEJHICZQIVJPI-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA c1ccc(NCC2CCCCC2)nc1 8699341 SHLZVLUHYFQWIR-UHFFFAOYSA-N 190.290 3.074 0 50 AGAA in-vitro N[C@@H](c1ccc(F)cc1)C1CCCC1 9245959 NTNLGQWPYJTABN-GFCCVEGCSA-N 193.265 3.016 0 50 AGAA in-vitro Fc1cc(Cl)c(F)c(Cl)c1 55161501 XPBKEVCFKWTLHO-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA [C-]#[N+]c1ccc(OC(F)(F)F)cc1 100224316 LAQRZKIFJUVURC-UHFFFAOYSA-N 187.120 3.136 0 50 AGAA Fc1cc(Cl)c(Cl)cc1F 145333802 YXELWOSSWQYFEF-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA CCO[C@H](C)[C@@H]1[C@@H]2CCC[C@@H](C)[C@H]21 230114589 HTNDOHGCJIWELO-LZQZFOIKSA-N 182.307 3.094 0 50 AGAA CC[C@H](C)c1ccc(NC(C)=O)cc1 60684 JKXFRPRYOUDIED-VIFPVBQESA-N 191.274 3.159 0 50 AGAA Fc1ccc2c(CC3CC3)c[nH]c2c1 255190511 XREZOFVBZFFWKE-UHFFFAOYSA-N 189.233 3.260 0 50 AGAA c1ccc2c(c1)N[C@H]1CCCC[C@H]21 4532306 HYKFPJAARRNNRX-PWSUYJOCSA-N 173.259 3.138 0 50 AGAA Clc1ccc([C@H]2CO2)cc1Cl 12649719 HIOFHWTUAOODBJ-MRVPVSSYSA-N 189.041 3.065 0 50 AGAA in-vitro Cc1cccc([C@@H](N)c2ccccc2)c1 19414272 OLWWNHQOJUELFD-AWEZNQCLSA-N 197.281 3.043 0 50 AGAA in-vitro CC(F)(F)c1ccccc1Cl 77011758 WCZWZMVKUURTLP-UHFFFAOYSA-N 176.593 3.452 0 50 AGAA C[C@@H]1CCCC(=O)[C@@H]1[Si](C)(C)C 169827534 YVXWROXGZFGVGS-PSASIEDQSA-N 184.355 3.084 0 50 AGAA Cc1ccc2cc(C)ccc2c1 1669605 YGYNBBAUIYTWBF-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-man CCCCCc1ccccc1C(=O)O 34216615 JCYPDKSGYHGCCY-UHFFFAOYSA-N 192.258 3.118 0 50 AGAA c1ccc2c(c1)COc1ccccc1N2 6277036 SLGIBJWUMUWIFH-UHFFFAOYSA-N 197.237 3.323 0 50 AGAA in-vitro Cc1cccc(C(=O)c2ccccc2)c1 1845874 URBLVRAVOIVZFJ-UHFFFAOYSA-N 196.249 3.226 0 50 AGAA in-vitro CC1(C)[C@H](O)CC[C@@]2(C)CC=CC[C@@H]12 25625220 XUUUMEITYRJSBU-DMDPSCGWSA-N 194.318 3.140 0 50 AGAA CCc1cc(Br)ccc1C 197937943 JMLZSHJHQWSWPS-UHFFFAOYSA-N 199.091 3.320 0 50 AGAA c1ccc(-c2cn3ccccc3n2)cc1 122018 KDHWCFCNNGUJCP-UHFFFAOYSA-N 194.237 3.001 0 50 AGAA biogenic,in-vitro Cc1cc(C)c(Br)cc1C 1634214 SCZXFZRJDVZMJI-UHFFFAOYSA-N 199.091 3.374 0 50 AGAA in-vitro c1ccc(NNc2ccccc2)cc1 1666823 YBQZXXMEJHZYMB-UHFFFAOYSA-N 184.242 3.126 0 50 AGAA CC(C)CCC[C@@H](C)NC(C)C 2020018 NKGYBXHAQAKSSG-LLVKDONJSA-N 171.328 3.199 0 50 AGAA world Fc1cccc([C@H]2CCCCCN2)c1 3734959 FKCWIPFGJXWSCL-GFCCVEGCSA-N 193.265 3.030 0 50 AGAA in-vitro CC(C)C[C@H](C)C[C@H](O)CC(C)C 1690316 LFEHSRSSAGQWNI-NWDGAFQWSA-N 186.339 3.466 0 50 AGAA C1CCCCCCC1 44308163 WJTCGQSWYFHTAC-UHFFFAOYSA-N 112.216 3.121 0 50 AGAA in-vitro Cc1ccccc1Oc1ccccc1N 265039 JYJPXACGURQSCB-UHFFFAOYSA-N 199.253 3.370 0 50 AGAA in-vitro CCC[C@@H](CC)C[C@H](CC)CO 32216434 MPSSVYBWYAOYHH-MNOVXSKESA-N 172.312 3.221 0 50 AGAA Cc1ccc(-c2ccsc2)cc1O 65340206 MDVHSMWBDGKXHV-UHFFFAOYSA-N 190.267 3.429 0 50 AGAA c1ccc(COc2ccccc2)cc1 1713876 BOTNYLSAWDQNEX-UHFFFAOYSA-N 184.238 3.266 0 50 AGAA in-vitro CC(C)CCOCCC(C)C 1699894 AQZGPSLYZOOYQP-UHFFFAOYSA-N 158.285 3.095 0 50 AGAA CC(C)Oc1ccc(F)cc1Cl 2545240 BCCUKKDNZSHVFV-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA in-vitro CN(Cc1ccoc1)C1CCCCC1 757159 DUGVXKWTNQBNGG-UHFFFAOYSA-N 193.290 3.044 0 50 AGAA C[C@H](c1ccccc1)n1cccc1 1421753 KEDQNBIZJNAJJP-LLVKDONJSA-N 171.243 3.097 0 50 AGAA CC[C@H]1CCCC[C@@H]1C 2034447 XARGIVYWQPXRTC-IUCAKERBSA-N 126.243 3.223 0 50 AGAA CC1=NC2(CCCC2)Cc2ccccc21 2816513 LMRXXRHJJPINHK-UHFFFAOYSA-N 199.297 3.365 0 50 AGAA C[C@H](C(=O)O)[C@H]1C[C@@H](C)CC(C)(C)C1 168688551 ZCSAMXOOLFQIQH-UTLUCORTSA-N 198.306 3.170 0 50 AGAA CCCCCOCCCCC 1693640 AOPDRZXCEAKHHW-UHFFFAOYSA-N 158.285 3.383 0 50 AGAA Fc1cc(F)c2nccc(Cl)c2c1 2565169 NBYDBLFWTPXYFH-UHFFFAOYSA-N 199.587 3.166 0 50 AGAA in-vitro C[C@H](N)c1ccc(Cl)cc1Cl 3378499 OUVZHZAOWDHBOU-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro c1coc(-c2cccs2)c1 2548258 RVYKTPRETIBSPK-UHFFFAOYSA-N 150.202 3.008 0 50 AGAA endogenous,in-man Cc1ccccc1C(=O)C1CCCC1 2514346 ZJOOCSZEDQMGTQ-UHFFFAOYSA-N 188.270 3.368 0 50 AGAA in-vitro CCCCNCc1ccccc1Cl 5973592 PUEUFOKKVOOXEW-UHFFFAOYSA-N 197.709 3.230 0 50 AGAA in-vitro C[C@H]1C[C@@H](C)C[C@@H](C2CCCCC2)N1 708049700 NFSFJEXNXXCIJT-MDZLAQPJSA-N 195.350 3.343 0 50 AGAA Nc1cccc2c1C1CCC2CC1 215907402 ZFQCWBOWIFJYBW-UHFFFAOYSA-N 173.259 3.024 0 50 AGAA Cc1cc(Cl)cc(Cl)c1O 394665 WJQZZLQMLJPKQH-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA in-vitro Clc1cc(Cl)c2cc[nH]c2c1 12647773 NIXGYRHZQFZCCV-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA in-vitro Cc1ccsc1[C@H]1CCCCCN1 3735149 NDUGFZZLFOVAKS-SNVBAGLBSA-N 195.331 3.261 0 50 AGAA C[C@@H](Nc1ccccc1)c1ccncc1 798243 GKIQEMNPCOCAJX-LLVKDONJSA-N 198.269 3.255 0 50 AGAA CC/C=C/CCOC(=O)C/C=C/CC 1850283 UZJQQWFHPLYECS-KQQUZDAGSA-N 196.290 3.242 0 50 AGAA Cc1c(S)cccc1C(F)(F)F 36533043 DDBMOPIVOCVEAT-UHFFFAOYSA-N 192.205 3.303 0 50 AGAA c1ccc2c(c1)CCCCCC2 59398218 ADKYNRATSQVVPJ-UHFFFAOYSA-N 160.260 3.346 0 50 AGAA FC(=C(Cl)Cl)C(F)(F)F 71613636 QGYLHZMNVGBXDQ-UHFFFAOYSA-N 182.931 3.165 0 50 AGAA in-vitro CCc1ccc2ccccc2c1 1689599 RJTJVVYSTUQWNI-UHFFFAOYSA-N 156.228 3.402 0 50 AGAA in-vitro Fc1ccc2sccc2c1 36455756 VKBPSLNJNKFVAC-UHFFFAOYSA-N 152.193 3.040 0 50 AGAA in-vitro C1=CCC2C3CC=CCC2C3C1 71786293 WJZFLMODMKSUIS-UHFFFAOYSA-N 160.260 3.165 0 50 AGAA CC(C)CNCc1cccc(Cl)c1 6883638 IGIBVCHOAXAJDB-UHFFFAOYSA-N 197.709 3.086 0 50 AGAA CC1=CC[C@H](C(C)C)C=C1 8234325 OGLDWXZKYODSOB-SNVBAGLBSA-N 136.238 3.165 0 50 AGAA endogenous,in-man C1=C[C@H](Oc2ccccc2)CCC1 45027828 MOFIAIIHVQAKMD-LBPRGKRZSA-N 174.243 3.174 0 50 AGAA CCn1c(C)nc2cc(Cl)ccc21 285235 WOUUWYXDNDKIGX-UHFFFAOYSA-N 194.665 3.018 0 50 AGAA CCCCC/C=C/C=C/C(=O)OCC 1531133 OPCRGEVPIBLWAY-BNFZFUHLSA-N 196.290 3.242 0 50 AGAA C[C@H](O)c1ccc(-c2ccccc2)cc1 2044378 GOISDOCZKZYADO-NSHDSACASA-N 198.265 3.407 0 50 AGAA in-vitro C=CC(=O)OCC[C@@H](C)CC(C)(C)C 2572026 FIXKCCRANLATRP-SNVBAGLBSA-N 198.306 3.178 0 50 AGAA Cc1cc(O)c(C(C)C)cc1N=O 5469772 YQVCMSSJMLGWAM-UHFFFAOYSA-N 179.219 3.222 0 50 AGAA in-vitro Cc1cccc(-c2ccccc2)n1 13234470 GREMYQDDZRJQEG-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro C[Si](C)(C)[C@]12[C@H]3CCC[C@@H]1[C@@H]32 257358959 XOFXKRIIXHHECO-OLLHRSLZSA-N 166.340 3.125 0 50 AGAA Fc1ccc(S)c(C(F)(F)F)c1 36532986 LOPJANCIZXDRRR-UHFFFAOYSA-N 196.168 3.133 0 50 AGAA CCCOc1ccc(Cl)cc1 39253802 UTDHIUFCIMLKHK-UHFFFAOYSA-N 170.639 3.129 0 50 AGAA Cc1csc2ccc(Cl)nc12 91691375 KYCHABLSTDGOLI-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro CCCCOCCc1ccccc1 1577236 KLJOZKBZXLRMLU-UHFFFAOYSA-N 178.275 3.046 0 50 AGAA CC[C@H](C)c1ccccc1 2041000 ZJMWRROPUADPEA-VIFPVBQESA-N 134.222 3.200 0 50 AGAA in-vitro FC(F)c1cc(-c2ccccc2)[nH]n1 4010074 XLSJJOUDHYYMBG-UHFFFAOYSA-N 194.184 3.014 0 50 AGAA CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4429364 JDGJLPHFRJNJMN-OUAUKWLOSA-N 170.296 3.094 0 50 AGAA endogenous,in-man Fc1cccc(NCc2ccco2)c1 19920592 JEBSIDAHOLYUIG-UHFFFAOYSA-N 191.205 3.031 0 50 AGAA in-vitro C[Si](C)(C)C12C3[C@H]1CCC[C@H]32 169826837 XOFXKRIIXHHECO-LGUIWLBCSA-N 166.340 3.125 0 50 AGAA COc1c(Cl)ccc(F)c1Cl 198817696 AHYDZWBCRPKYER-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CC(=O)CCC=C1CCCCC1 967418 PQIXRYBSJBIXHN-UHFFFAOYSA-N 166.264 3.246 0 50 AGAA COc1ccccc1SC(C)C 96024701 HMEXWXWOVBCHJI-UHFFFAOYSA-N 182.288 3.196 0 50 AGAA Cc1ccc(N)c2c1C(C)(C)C[C@H]2C 306501098 QMRHNIUYBHBJBR-SECBINFHSA-N 189.302 3.362 0 50 AGAA Nc1ccc2ccccc2c1Cl 392748 ZTSYGXLLTYTXCS-UHFFFAOYSA-N 177.634 3.075 0 50 AGAA C1CCC2CCCCC2C1 8585868 NNBZCPXTIHJBJL-UHFFFAOYSA-N 138.254 3.367 0 50 AGAA in-vitro C1=C[C@H]2c3ccccc3[C@H]1[C@@H]1C=C[C@@H]21 105244126 XPUFPFFAQIJKNL-XUXIUFHCSA-N 180.250 3.239 0 50 AGAA CCCCC[C@](C)(O)[Si](C)(C)C 169828522 ZYWUQEYSWOPLJH-SNVBAGLBSA-N 188.387 3.195 0 50 AGAA Nc1cccc(Oc2ccccc2)c1 389600 UCSYVYFGMFODMY-UHFFFAOYSA-N 185.226 3.061 0 50 AGAA in-vitro Cc1ccc2cc(C)c(C)cc2n1 32099224 MMRWJFACJFPXEI-UHFFFAOYSA-N 171.243 3.160 0 50 AGAA in-vitro CC1=CC[C@H]2CO[C@H](C(C)C)[C@H]1C2 306204180 ZHCWTUUWRMGFHD-GRYCIOLGSA-N 180.291 3.014 0 50 AGAA Oc1cccc2[nH]c3ccccc3c12 2391423 UEOHATPGKDSULR-UHFFFAOYSA-N 183.210 3.027 0 50 AGAA in-vitro Cc1cc(F)c(C(F)(F)F)cc1F 67800076 RSZRFFOQSRYXIK-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA C=C1/C=C\CCCC/C=C\1 101043026 ISHONFPPNRMYIQ-VRHVFUOLSA-N 134.222 3.229 0 50 AGAA C1=C[C@@]23CCCC[C@]2(C=C1)OCCC3 36404664 KZWXZXRYXARECB-STQMWFEESA-N 190.286 3.222 0 50 AGAA Fc1cc(C(F)F)ccc1Cl 66323212 SOMCNJINLBUZFH-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA in-vitro C1=CC23C=CC=CC2(C=C1)C=CC=C3 71786546 FDPPGSFNWCRQNB-UHFFFAOYSA-N 180.250 3.337 0 50 AGAA c1ccc2c(-c3ccncc3)c[nH]c2c1 80555 LLJRXVHJOJRCSM-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vivo CC1=CCC(C(C)C)=CC1 967594 YKFLAYDHMOASIY-UHFFFAOYSA-N 136.238 3.309 0 50 AGAA endogenous,in-man C1CCC23CCCCC2(C1)COC3 45027970 RKWPDNFUAGOKPO-UHFFFAOYSA-N 180.291 3.137 0 50 AGAA Brc1cccc2ccoc12 6095048 GPZPQJITKRSVQJ-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA in-vitro CCC(CC)C(=O)Oc1ccccc1 114314241 QTQSMZUPHLTSKC-UHFFFAOYSA-N 192.258 3.028 0 50 AGAA C/C=C/C[C@H](C)c1ccccn1 714523324 ZFZMWEBEOFVNJL-FSIBCCDJSA-N 161.248 3.151 0 50 AGAA Cc1ccc(C(F)(F)F)cc1 2545372 LRLRAYMYEXQKID-UHFFFAOYSA-N 160.138 3.014 0 50 AGAA in-vitro COc1ccc(C)c(C(F)(F)F)c1 82094095 MAIFURVUXIRYSZ-UHFFFAOYSA-N 190.164 3.022 0 50 AGAA Cc1ccccc1[C@H]1CCCCCN1 3734919 CIBNCGKWGANWBA-CYBMUJFWSA-N 189.302 3.200 0 50 AGAA in-vitro Oc1ccc(Cc2ccsc2)cc1 148837318 DWCZOGPLPLLMKY-UHFFFAOYSA-N 190.267 3.045 0 50 AGAA C[Si](C)(C)S[Si](C)(C)C 169743292 RLECCBFNWDXKPK-UHFFFAOYSA-N 178.449 3.389 0 50 AGAA in-vitro COc1cc(Cl)c(F)cc1Cl 261493790 JGUFXVDKOPCUEL-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA Cc1ccsc1CNC1CCCC1 516848 XRSJWQZQGFAZNS-UHFFFAOYSA-N 195.331 3.089 0 50 AGAA in-vitro C[C@H](Nc1ccccc1)c1cccnc1 586718 HLOSIEUNEDTQHV-NSHDSACASA-N 198.269 3.255 0 50 AGAA in-vitro CC(C)(C)C(C)(C)C 1690981 OMMLUKLXGSRPHK-UHFFFAOYSA-N 114.232 3.079 0 50 AGAA in-vitro CC[C@H](N)c1ccc2ccccc2c1 55346003 IAXXIFPEUHKYRY-ZDUSSCGKSA-N 185.270 3.250 0 50 AGAA CC[C@@H](C)CCC(C)C 2038776 HQZHQNKZOYIKQC-SECBINFHSA-N 128.259 3.469 0 50 AGAA in-vitro Fc1ccc([C@H]2CCCCCN2)cc1 3734856 KYRNAJNHLFLGFP-GFCCVEGCSA-N 193.265 3.030 0 50 AGAA in-vitro CCCCCC[C@@H]1CCCCC(=O)N1 113857926 YLIIGKBLXUJUIG-LLVKDONJSA-N 197.322 3.016 0 50 AGAA CCOc1ccccc1C(C)(C)C 59074765 GOYWWIUHYNVWOL-UHFFFAOYSA-N 178.275 3.383 0 50 AGAA Cc1nc(-c2ccccc2C)cs1 95616941 UFZGMGWMVWKZEU-UHFFFAOYSA-N 189.283 3.427 0 50 AGAA CC1=C[C@@H]2C[C@H]1[C@@H]1C(C)=CC[C@@H]21 136252364 NUAKIPFPYYHNLG-WRWGMCAJSA-N 160.260 3.165 0 50 AGAA Cc1ccccc1-c1ccc(C=O)cc1 1258895 HERVRULEZPWOIG-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro C[C@@H](c1ccccc1)n1cccc1 1421752 KEDQNBIZJNAJJP-NSHDSACASA-N 171.243 3.097 0 50 AGAA COc1cc(C(F)F)cc(C)c1C 263625027 WCGIWUGTLSWYAF-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA CCCSc1cccc(C)c1 32206086 SPCYGDGCRULHKC-UHFFFAOYSA-N 166.289 3.497 0 50 AGAA c1cc2c3c(cccc3c1)[C@H]1C[C@H]21 101048421 VRPZRMSTOQJTRU-VXGBXAGGSA-N 166.223 3.424 0 50 AGAA CCCC(C)=C(C)C 1699544 RGYAVZGBAJFMIZ-UHFFFAOYSA-N 112.216 3.143 0 50 AGAA C[C@@H](c1cccc2ccccc12)N(C)C 2539602 AXRXYILTIWBHEP-NSHDSACASA-N 199.297 3.462 0 50 AGAA CCCCN(CC)C(=O)[C@H](C)CCC 15784529 PBWCDRLOAGEEIB-LLVKDONJSA-N 199.338 3.071 0 50 AGAA CCC[C@H](CC)C[C@H](CC)CO 32216437 MPSSVYBWYAOYHH-QWRGUYRKSA-N 172.312 3.221 0 50 AGAA FC(F)(F)/C=C(\Cl)C(F)(F)F 63148354 JRENXZBKMHPULY-UPHRSURJSA-N 198.493 3.234 0 50 AGAA in-vitro CSc1ccccc1Cl 404216 IHLDFHCSSCVPQW-UHFFFAOYSA-N 158.653 3.062 0 50 AGAA in-vitro CC[C@@H](C)C(C)(C)C 1699419 XTDQDBVBDLYELW-SSDOTTSWSA-N 114.232 3.079 0 50 AGAA CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 4829971 JDGJLPHFRJNJMN-HBNTYKKESA-N 170.296 3.094 0 50 AGAA endogenous,in-man CC[C@@H](C)NCc1cccc(Cl)c1 8326011 PUOXRXNYHSXDSP-SECBINFHSA-N 197.709 3.228 0 50 AGAA in-vitro Nc1ccc(C2CC2)c2ccccc12 40435362 NYKSBMRQNSCVMO-UHFFFAOYSA-N 183.254 3.299 0 50 AGAA in-vitro Fc1cc(F)c(Cl)cc1Cl 90413286 VEAMVMLHBNGAQB-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA in-vitro FC(F)(F)Oc1cccc(Cl)c1 153363 OLDJEKBXICPMAS-UHFFFAOYSA-N 196.555 3.239 0 50 AGAA in-vitro CC1=C(C)CC(C)=C(C)C1 2166989 GACALPFXAWHEBC-UHFFFAOYSA-N 136.238 3.453 0 50 AGAA CC[C@@H](C)c1ccc([C@H](C)N)cc1 2732098 RNODDJQLVDOMIX-ZJUUUORDSA-N 177.291 3.220 0 50 AGAA C1CC[C@@H]2[C@H](C1)O[C@H]1CCCC[C@@H]12 196622801 XTDNMGZRUWMVLT-USZNOCQGSA-N 180.291 3.134 0 50 AGAA in-vitro c1ccc2c([C@H]3CCCN3)cccc2c1 1695092 FEJHFYHZVJWOOE-CQSZACIVSA-N 197.281 3.264 0 50 AGAA in-vitro CC(C)c1ccc2nc(Cl)[nH]c2c1 145657165 ZGBUQNOMHIEGSZ-UHFFFAOYSA-N 194.665 3.340 0 50 AGAA CCC(C)(C)Nc1ccc(F)cc1 526058850 UHOQWJYERLMTLG-UHFFFAOYSA-N 181.254 3.426 0 50 AGAA CCC[C@H]1CCCC[C@H]1OCC 45027864 NXNDAIVXGFTJFH-WDEREUQCSA-N 170.296 3.382 0 50 AGAA CCCc1c(C)[nH]c2ccccc12 1640019 GIBILVCRUAOSDE-UHFFFAOYSA-N 173.259 3.429 0 50 AGAA in-vitro Cc1cc(-c2ccccc2)ccc1N 2032110 WAFBISYQIGCOQU-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Cc1cc(Cl)c(O)c(Cl)c1 1600060 YXEOEPYIBGTLML-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA in-vitro C=C(Br)c1ccccc1 1848429 SRXJYTZCORKVNA-UHFFFAOYSA-N 183.048 3.052 0 50 AGAA CC(=O)CC(C)(C)c1ccc(C)cc1 1602702 QZRGDINMCFJQNO-UHFFFAOYSA-N 190.286 3.252 0 50 AGAA in-vitro Fc1cccc(F)c1CC(F)(F)F 66329424 AVJSWZBVYWRUAJ-UHFFFAOYSA-N 196.118 3.070 0 50 AGAA CC1(C)/C2=C\CCCC(=O)C[C@H]1CC2 101054713 RKLAOPHXEBUYNH-GULOHRGCSA-N 192.302 3.492 0 50 AGAA C[C@H]1CCC[C@H](C2CCCCC2)N1 235638811 JUDUAKFAPNPHOX-CMPLNLGQSA-N 181.323 3.097 0 50 AGAA CNc1ccccc1-c1ccccc1 20039990 CARILLOXVAEKID-UHFFFAOYSA-N 183.254 3.395 0 50 AGAA in-vitro Cc1cnc(-c2ccccc2)cc1C 39203209 LMGVDGBKURRIHA-UHFFFAOYSA-N 183.254 3.365 0 50 AGAA Cc1c(C(F)(F)F)ccc(F)c1F 66329351 HZYOJMACVRFOHY-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Cc1cccc(SC(C)C)c1 6071615 CIUOVJDIRUPGIE-UHFFFAOYSA-N 166.289 3.496 0 50 AGAA CCc1ccc(CNC(C)(C)C)cc1 8337945 LHRKMPXZPPPZPW-UHFFFAOYSA-N 191.318 3.137 0 50 AGAA in-vitro O=C1c2ccccc2C[C@@H]2CC=CC[C@H]12 1229965 BNTGBPZTDZWKFA-AAEUAGOBSA-N 198.265 3.008 0 50 AGAA Fc1ccc(C(F)(F)F)cc1Cl 2584278 BKHVEYHSOXVAOP-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA CC(C)(C)c1cccc(S)c1 31829575 JIBAYVMQQFJSGC-UHFFFAOYSA-N 166.289 3.273 0 50 AGAA CC(C)(C)c1cc(F)ccc1F 114612232 BBYQISMHWOLQGP-UHFFFAOYSA-N 170.202 3.262 0 50 AGAA COc1ccc(C(C)=O)cc1C(C)C 34446974 QHPUYRMXTCGGEP-UHFFFAOYSA-N 192.258 3.021 0 50 AGAA in-vitro CCCC(C)(C)Nc1cccnc1 201390703 KGLIFTDDTAKAKJ-UHFFFAOYSA-N 178.279 3.072 0 50 AGAA Cc1cc(F)c(Cl)c(Cl)c1 263624599 RWEHUNCOOPCACY-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA O=C1c2ccccc2[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 216439851 AAYGMVIISWIUBV-WTTBSCSTSA-N 198.265 3.013 0 50 AGAA Cc1[nH]cnc1-c1ccc(Cl)cc1 1627 MBKWNJVQSFBLQI-UHFFFAOYSA-N 192.649 3.039 0 50 AGAA in-man Cc1ccc2nccc(Cl)c2c1 343382 HZWWPOQFLMUYOX-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CCCC[C@H]1OC(=O)c2ccccc21 1547195 HJXMNVQARNZTEE-LLVKDONJSA-N 190.242 3.088 0 50 AGAA endogenous,investigational CCCCc1cccs1 2004015 MNDZHERKKXUTOE-UHFFFAOYSA-N 140.251 3.091 0 50 AGAA in-vitro CC(C)C1CCC([C@H](C)C(=O)O)CC1 86717911 QBAAFBWPEJVFEG-WHXUTIOJSA-N 198.306 3.170 0 50 AGAA COc1cc(Cl)c(C)c(Cl)c1 146432668 FMNQDPYJDHZOLA-UHFFFAOYSA-N 191.057 3.310 0 50 AGAA CCCCCC[C@@](C)(CC)C(=O)O 39410208 QJPPPIFMLKUMEW-LLVKDONJSA-N 186.295 3.458 0 50 AGAA in-vitro FC(F)c1ccc2cccnc2c1 238661525 CPYCSVBOWJMMBM-UHFFFAOYSA-N 179.169 3.172 0 50 AGAA in-vitro CC(C)(C)CCCCCC(=O)O 1849686 YPIFGDQKSSMYHQ-UHFFFAOYSA-N 172.268 3.068 0 50 AGAA in-vitro O=Cc1cccc2c1oc1ccccc12 4559789 GQYTWBPRZFRASB-UHFFFAOYSA-N 196.205 3.399 0 50 AGAA in-vitro C1=CCC23CC=CCC2(C1)CSC3 32167950 BVOUPIRKOYIPOT-UHFFFAOYSA-N 192.327 3.406 0 50 AGAA CC(C)Oc1cccc(OC(C)C)c1 39946813 REKFSOLBSHAFDG-UHFFFAOYSA-N 194.274 3.261 0 50 AGAA FCc1ccc(F)c(C(F)(F)F)c1 584647725 UNVMQEAUFXYRKS-UHFFFAOYSA-N 196.118 3.314 0 50 AGAA Cc1nc(-c2ccccc2)cs1 76753 XROORURTAQOYLW-UHFFFAOYSA-N 175.256 3.119 0 50 AGAA in-vitro CCSc1nc2ccccc2s1 395513 HKIQFQKRAQSUJI-UHFFFAOYSA-N 195.312 3.408 0 50 AGAA CC[C@H]1CCC[C@@H](C)C1 2034450 UDDVMPHNQKRNNS-BDAKNGLRSA-N 126.243 3.223 0 50 AGAA in-vitro C[C@@H]1CC[C@H]2[C@H]1C(=O)CCC2(C)C 71786134 AVUXQDQHGOQGAS-YWVKMMECSA-N 180.291 3.038 0 50 AGAA CCOc1c(C)cc(Cl)cc1C 202922612 UOLSDZXLSIEHGG-UHFFFAOYSA-N 184.666 3.356 0 50 AGAA Sc1ccc(Cl)c(Cl)c1 388263 HNJZDPKMMZXSKT-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA in-vitro CC1=CCCC(C)=CCC1 2166944 RYOGZVTWMZNTGL-UHFFFAOYSA-N 136.238 3.453 0 50 AGAA CCCC1CCC(=CC(=O)OC)CC1 133855378 HKRIFRDGBFZKJR-UHFFFAOYSA-N 196.290 3.076 0 50 AGAA CCCCC(C)(C)C 1702380 FLTJDUOFAQWHDF-UHFFFAOYSA-N 114.232 3.223 0 50 AGAA in-vitro O=C(c1ccccc1F)C1CCCC1 2514374 SAVZOQLBNNRMNY-UHFFFAOYSA-N 192.233 3.199 0 50 AGAA in-vitro CCc1ccccc1NCC(C)C 19956410 FEKVYSYLZCWFDO-UHFFFAOYSA-N 177.291 3.317 0 50 AGAA Cc1ccc(F)c(C2CC2)c1 147586392 KZGXRQJVJQJQHW-UHFFFAOYSA-N 150.196 3.012 0 50 AGAA C[C@H]1C[C@@H]2[C@H](C1)[C@H]1C[C@@H](C)[C@H]2C1 253592657 YWODRIVKZDDQEI-RFHDDPBLSA-N 164.292 3.325 0 50 AGAA Cc1ccc(-c2ccccc2)cc1N 2562432 YLKSTPDTTKOSIL-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Nc1c(Cl)ccc(Cl)c1Cl 2583748 ZJMMPUVJZQBMEM-UHFFFAOYSA-N 196.464 3.229 0 50 AGAA CCc1ccc(CN[C@@H](C)CC)cc1 8337992 WDOYVFQXHDQETM-NSHDSACASA-N 191.318 3.137 0 50 AGAA in-vitro FC(F)(F)Cc1cccc(Cl)c1 72265643 NUCKCUUXOKSESF-UHFFFAOYSA-N 194.583 3.445 0 50 AGAA CCC(=O)[C@@H](CC)c1ccccc1 2043722 QYLKEKKESJKLTD-NSHDSACASA-N 176.259 3.159 0 50 AGAA CC[C@H](C)c1ccc([C@H](C)N)cc1 2732099 RNODDJQLVDOMIX-UWVGGRQHSA-N 177.291 3.220 0 50 AGAA C[C@@H]1C(=O)CC[C@@]2(C)CCCC[C@H]12 4831111 QRVYMYQHRABGQW-HOSYDEDBSA-N 180.291 3.182 0 50 AGAA Cc1cc(O)cc(-c2ccccc2)c1 39249373 BRDBTVDUEPOHFO-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA O=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2 100160639 RMHYEJKELLBHSV-WCFLWFBJSA-N 198.265 3.082 0 50 AGAA O=C1CC[C@]23CC=CC[C@@]12CCCC3 101037627 DKWQTWDNXXYPTM-CHWSQXEVSA-N 190.286 3.246 0 50 AGAA Brc1coc2ccccc12 54769 ICJNAOJPUTYWNV-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA in-vitro CCc1cccc2c(Cl)ccnc12 395017 CVXOQZWXTYPOCJ-UHFFFAOYSA-N 191.661 3.451 0 50 AGAA CCCCCCC(=O)CCC 2034322 MKJDUHZPLQYUCB-UHFFFAOYSA-N 156.269 3.326 0 50 AGAA in-vitro Cc1ccc(C(F)(F)F)c(F)c1F 2509683 FMCHYRFKNBELEA-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Cc1nc2c(Cl)cccc2s1 5423573 WVODSIBUYCZFCU-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA CCC(CC)c1cccc(O)c1 118776437 AOVAMQQHKATWAG-UHFFFAOYSA-N 164.248 3.296 0 50 AGAA Cc1c(CO)cccc1-c1ccccc1 2504665 BGTLHJPGBIVQLJ-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CN[C@H](C)c1ccc2ccccc2c1 22141188 VRPIUODNLOVPNH-SNVBAGLBSA-N 185.270 3.120 0 50 AGAA in-vitro Cc1cc2ncccc2c(C)c1C 114726747 STHSTINKKSXPBR-UHFFFAOYSA-N 171.243 3.160 0 50 AGAA CCCC(=O)c1c[nH]c2ccccc12 191083 CPSCIKJSJRJTMF-UHFFFAOYSA-N 187.242 3.151 0 50 AGAA in-vitro OC(C1CCCCC1)(C1CC1)C1CC1 2162265 JGIFCDXLSBRZQP-UHFFFAOYSA-N 194.318 3.118 0 50 AGAA CC[C@H](C)c1ccc(OC)cc1 32153659 SNFIOPFQNROLBN-VIFPVBQESA-N 164.248 3.209 0 50 AGAA CC1(C)[C@H]2CC=CC[C@]2(C)CC[C@H]1O 4831120 XUUUMEITYRJSBU-NQBHXWOUSA-N 194.318 3.140 0 50 AGAA Cc1cc2cc[nH]c2cc1Cl 34448804 SZUUANOGBHUNNS-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro C1=C(N2CCCC2)CCc2ccccc21 57986639 YWYAUYAEQBYZFN-UHFFFAOYSA-N 199.297 3.070 0 50 AGAA CCCOc1ccc(C(=O)CC)cc1 2089062 WRMLGNJEOPKSSD-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA in-vitro CCSc1cccc(Cl)c1 32303165 NJTGULJAJPHPTA-UHFFFAOYSA-N 172.680 3.452 0 50 AGAA O=C(c1ccccc1)[C@H]1C[C@H]2C=C[C@H]1C2 100160640 RMHYEJKELLBHSV-DRZSPHRISA-N 198.265 3.082 0 50 AGAA CC[C@H]1/C=C\CCCCC(=O)C1 101037679 GULVYBMJTZMMQY-BXKUYDPTSA-N 166.264 3.102 0 50 AGAA CCCC12CCC(C(=O)O)(CC1)CC2 208609 SMKDVIZYHSWNMF-UHFFFAOYSA-N 196.290 3.212 0 50 AGAA C[C@@H](N)c1ccc(C(C)(C)C)cc1 2559440 HZUDLUBTTHIVTP-SECBINFHSA-N 177.291 3.004 0 50 AGAA in-vitro Cc1c(Cl)cc(F)cc1Cl 150136077 ZAIBZFIMLDYFGR-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA C[C@@H]1C[C@@H]2[C@H]3C[C@@H](C)[C@@H](C3)[C@H]2C1 253592655 YWODRIVKZDDQEI-KCUSNBPKSA-N 164.292 3.325 0 50 AGAA Cc1cccc(C(C)C)c1 1699438 XCYJPXQACVEIOS-UHFFFAOYSA-N 134.222 3.118 0 50 AGAA endogenous,in-man Cc1cccc2ccc(Cl)nc12 26474739 ZLKRFLIUXVCYKM-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CC(C)C[C@H](C)c1ccccc1N 114435076 LPZZJKBLKQOBMZ-JTQLQIEISA-N 177.291 3.418 0 50 AGAA C=Cc1ccc(-c2cccnc2)cc1 147304804 VFOBBDKQGWMRCW-UHFFFAOYSA-N 181.238 3.392 0 50 AGAA Cc1cccc(C(C)C)c1N(C)C 2243806 XTYKPEMLMDLYKC-UHFFFAOYSA-N 177.291 3.184 0 50 AGAA in-vitro COc1ccc2[nH]c3ccccc3c2c1 2910703 BISIQSCKDZYPLR-UHFFFAOYSA-N 197.237 3.330 0 50 AGAA biogenic,in-vitro O=C1CCCCCCCCCCCN1 4521634 JHWNWJKBPDFINM-UHFFFAOYSA-N 197.322 3.017 0 50 AGAA CC(=O)O[C@H](C)[C@H](C)C1CCCCC1 409768 CPCJYUWULOIYBI-VHSXEESVSA-N 198.306 3.154 0 50 AGAA O=C1CCC(C2CCCCC2)CC1 1589885 JLYNSPSTPQAEAX-UHFFFAOYSA-N 180.291 3.326 0 50 AGAA CC(C)c1ccc2nc(N)sc2c1 2455733 JKQDAIVDZXQKCT-UHFFFAOYSA-N 192.287 3.002 0 50 AGAA Cc1ccc([C@H]2CCCCCN2)s1 3735151 HTNOJSJPYSIFDC-SNVBAGLBSA-N 195.331 3.261 0 50 AGAA in-vitro CCNc1c(Cl)cccc1Cl 41571470 FMIYOUUEDNUNBC-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro O[C@H]1CCCC[C@@H]1C1CCCCC1 1693275 YTWWBKKPWACPPB-NEPJUHHUSA-N 182.307 3.118 0 50 AGAA Clc1ccc2c(c1)CCCCN2 19795743 FMZMCEKXCHBLKI-UHFFFAOYSA-N 181.666 3.088 0 50 AGAA in-vitro CC[C@H](C)NC1CCCCCC1 19093842 AHIBWCFSQAGTCK-JTQLQIEISA-N 169.312 3.097 0 50 AGAA in-vitro CC(C)n1ccc2ccc(C=O)cc21 20550508 IWPZWGBTRCEVGT-UHFFFAOYSA-N 187.242 3.035 0 50 AGAA Cc1cc(S)c(Cl)cc1F 36533027 SVCKYCSWWRZLBH-UHFFFAOYSA-N 176.643 3.076 0 50 AGAA C[C@H]1CCC[C@@H]2[C@@H](C)[C@]12C 71785552 SDBSKZZVLNEBJW-JLIMGVALSA-N 138.254 3.079 0 50 AGAA CC[C@H](C)N[C@@H]1CCC[C@H](C)[C@H]1C 238856051 USROIRBNYXPKKK-NNYUYHANSA-N 183.339 3.199 0 50 AGAA Cc1ccccc1[C@@H](O)c1ccccc1 1232431 MXHXXJOHFRHBFB-AWEZNQCLSA-N 198.265 3.077 0 50 AGAA in-vitro CCC[C@H](C)C(=O)[C@H](C)CC 2166569 HIYIOWIWNUWNKQ-BDAKNGLRSA-N 156.269 3.038 0 50 AGAA CC(C)c1ccc([C@@H]2CCCN2)cc1 4234767 ZYXHXFDDXNHWHZ-ZDUSSCGKSA-N 189.302 3.235 0 50 AGAA in-vitro C[C@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)C[C@H]21 101014789 YWODRIVKZDDQEI-DDYHOKDCSA-N 164.292 3.325 0 50 AGAA CC(=O)c1cc(C(C)C)c(O)cc1C 2165952 QGKGQYPODBCZLD-UHFFFAOYSA-N 192.258 3.027 0 50 AGAA in-vitro CC[C@H](C)NCc1ccccc1Cl 8326788 AXSGEXKTBMNPPT-VIFPVBQESA-N 197.709 3.228 0 50 AGAA in-vitro C[C@@H]1CCC[C@@H](c2cnc(N)s2)C1 163733106 JHADEYLVZOKGRU-HTQZYQBOSA-N 196.319 3.019 0 50 AGAA c1ccc(-c2cc3ccccc3[nH]2)nc1 50716 OLGGLCIDAMICTA-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vitro CS/C=C\c1ccccc1 4571163 BWRWWBWZSDMTFX-FPLPWBNLSA-N 150.246 3.020 0 50 AGAA CCCCOC(=O)Nc1ccccc1 1655942 ZTIMKJROOYMUMU-UHFFFAOYSA-N 193.246 3.035 0 50 AGAA CC(C)CCNc1ccccc1 1699895 HXKYNBCJKDAHOJ-UHFFFAOYSA-N 163.264 3.145 0 50 AGAA CC(C)N(Cc1ccccc1)C(C)C 4208974 GOTQULLXGZGQMK-UHFFFAOYSA-N 191.318 3.305 0 50 AGAA in-vitro CC/C=C\CCCC 72099271 YCTDZYMMFQCTEO-ALCCZGGFSA-N 112.216 3.143 0 50 AGAA in-vitro Cc1cc(Cl)c2ncccc2c1 82049603 YCKJRSIWSMRLCJ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CCCCCC[C@H]1CCCCC(=O)N1 113857927 YLIIGKBLXUJUIG-NSHDSACASA-N 197.322 3.016 0 50 AGAA C[C@@H]1CCC[C@@]2(C)CCCC[C@@]12O 15253562 JLPUXFOGCDVKGO-IJLUTSLNSA-N 182.307 3.118 0 50 AGAA endogenous,in-man C[N+]1(c2ccc(Cl)cc2)CCCC1 167761650 TYHGTVMDUCUIPO-UHFFFAOYSA-N 196.701 3.071 0 50 AGAA Cc1ccc2nc(C)cc(C)c2c1 1038929 ZXGXGZGKWSUMJK-UHFFFAOYSA-N 171.243 3.160 0 50 AGAA in-vitro CCCSCCSCCC 1635581 NUFUGDJGRYGRTL-UHFFFAOYSA-N 178.366 3.273 0 50 AGAA Fc1ccc2nccc(Cl)c2c1 2565170 CKTQPWIDUQGUGG-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro C[C@@H]1CCC[C@@H](C2CCCCC2)N1 235343703 JUDUAKFAPNPHOX-PWSUYJOCSA-N 181.323 3.097 0 50 AGAA S=c1ssc2c1CCC2 345303 AVSGTGUIBQOXJK-UHFFFAOYSA-N 174.315 3.028 0 50 AGAA CCN(CC)c1ccc([N+]#N)c(C)c1 4707483 WNOOXEGVVSEFOS-UHFFFAOYSA-N 190.270 3.326 0 50 AGAA Fc1ccc(-c2ccccc2)cc1 1687561 RUYZJEIKQYLEGZ-UHFFFAOYSA-N 172.202 3.493 0 50 AGAA in-vitro CC(C)C1CCCCC1 1699427 GWESVXSMPKAFAS-UHFFFAOYSA-N 126.243 3.223 0 50 AGAA endogenous,in-man CCC[C@@H](C)c1ccccc1O 1640041 ROMXEVFSCNLHAB-SECBINFHSA-N 164.248 3.296 0 50 AGAA c1ccc(CCOc2ccccc2)cc1 2584484 JKSGBCQEHZWHHL-UHFFFAOYSA-N 198.265 3.308 0 50 AGAA in-vitro Fc1c(Cl)cccc1C(F)(F)F 66329347 XBBZLOUANPLRIR-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro CCC(=O)Nc1ccccc1C(C)C 128582 VFBOYFVZLQTFIP-UHFFFAOYSA-N 191.274 3.159 0 50 AGAA CC(=O)O[C@@H](C)[C@@H](C)C1CCCCC1 409769 CPCJYUWULOIYBI-ZJUUUORDSA-N 198.306 3.154 0 50 AGAA Cc1ccccc1-c1ccccc1N 977095 JISVTVYXQCPMEN-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Clc1sccc1Br 1023254 KSHOQKKCPJELBV-UHFFFAOYSA-N 197.484 3.164 0 50 AGAA in-vitro C[C@@H]1CCCC(C)(C)C1 2032778 PYOLJOJPIPCRDP-MRVPVSSYSA-N 126.243 3.223 0 50 AGAA CCCC[C@H](C(C)=O)C(C)C 2044002 LGWFXZVSAAZOQC-JTQLQIEISA-N 156.269 3.038 0 50 AGAA in-vitro C=CC(=C)Sc1ccccc1 2166320 FZYZQXWNPNJNGX-UHFFFAOYSA-N 162.257 3.478 0 50 AGAA Fc1cc(Cl)cc(S)c1Cl 263624966 VPZDLYIFEHSQMA-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA CC(C)(C)[PH](=O)C(C)(C)C 100239675 RYLNFGJYRKJXQE-UHFFFAOYSA-N 162.213 3.143 0 50 AGAA O=Cc1ccc(-c2ccsc2)cc1 2525696 MGPZYZLJJSEFLU-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro CC/C=C\CC[C@@H]1CCC(=O)C1 43763533 GOJJUULPLKWFPP-UMBAGQNISA-N 166.264 3.102 0 50 AGAA Fc1cc(S)cc(Cl)c1Cl 263624636 SDOVFDQMNGBERI-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA CCCCCC[C@@]1(C)CCC(=O)O1 5524327 ALWUKGXLBSQSMA-NSHDSACASA-N 184.279 3.053 0 50 AGAA endogenous,in-man CO[C@H]1CCSC1=C1CCCCC1 43198845 WGFHXSAMNKKYFI-JTQLQIEISA-N 198.331 3.357 0 50 AGAA C[Si](C)(C)[C@H]1[C@H]2CCC=C[C@H]21 216415974 DIYAPDGWLVZPNR-KXUCPTDWSA-N 166.340 3.291 0 50 AGAA COC1=Nc2ccccc2[C@H]2C[C@H]2C=C1 254347568 FSCVQZZIKDDUGS-KOLCDFICSA-N 199.253 3.036 0 50 AGAA Cc1ccc(Cl)c2[nH]ccc12 15021089 VROAZBUBLKHGDJ-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro CCSc1ccccc1CC 34273461 HPAJKAYFKLXAFZ-UHFFFAOYSA-N 166.289 3.361 0 50 AGAA C[C@@H](N)c1cccc(C(C)(C)C)c1 86005672 JAUXBJVPSMUQRD-SECBINFHSA-N 177.291 3.004 0 50 AGAA Cc1nccc2cc(Cl)ccc12 165059192 FZBXFZBISJHABX-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA CCO[C@H](C)[C@H]1[C@H]2[C@@H](C)CCC[C@H]21 253382328 HTNDOHGCJIWELO-MTVMDMGHSA-N 182.307 3.094 0 50 AGAA C/C=C/c1ccc(OCC)c(OC)c1 402045 AOSKXPFBGRLCEG-GQCTYLIASA-N 192.258 3.127 0 50 AGAA in-vitro Fc1cc(S)c(Cl)cc1Cl 71792204 AQCFXRWIYJLEBT-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA Clc1ccccc1[C@@H]1CCCCN1 2577406 FTKLHBSSVCQTMM-NSHDSACASA-N 195.693 3.155 0 50 AGAA Cc1cc(Cl)sc1Cl 396801 BUWSFDLUTRHPBO-UHFFFAOYSA-N 167.060 3.363 0 50 AGAA in-vitro Cc1cccc(Oc2cccnc2)c1 95918149 OKCYLMWSGYDGKY-UHFFFAOYSA-N 185.226 3.182 0 50 AGAA COc1ccc(Cl)c2occc12 238339036 AKIYIRSEFVCZEC-UHFFFAOYSA-N 182.606 3.095 0 50 AGAA O=C1CCCC2(CCCCC2)C1 2172289 FEYUTRZPSFLEST-UHFFFAOYSA-N 166.264 3.080 0 50 AGAA in-vitro CC1(C)CCC[C@]2(C)CCC(=O)[C@@H]12 71786214 QFXFLIPQRDHFHM-CMPLNLGQSA-N 180.291 3.182 0 50 AGAA C[C@H]1C[C@H]2C[C@H]1[C@H]1C[C@H](C)C[C@H]21 253592654 YWODRIVKZDDQEI-AFTWZWCASA-N 164.292 3.325 0 50 AGAA Cc1ccc2nc(Cl)ccc2c1 3164729 FHHZTIXPIXHMLC-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA Clc1ccc([C@H]2CCCCN2)cc1 3734444 XENUPRVORZDBJW-LLVKDONJSA-N 195.693 3.155 0 50 AGAA in-vitro Cc1ccc2c(N)c(C)ccc2c1 4851399 QZTOWNGXBZSHHV-UHFFFAOYSA-N 171.243 3.039 0 50 AGAA COc1c(C)cc(C)c2ccccc12 3132930 LXPCZUWZIOBPOI-UHFFFAOYSA-N 186.254 3.465 0 50 AGAA COC(/C=C(\C)CCC=C(C)C)OC 2036918 ZSKAJFSSXURRGL-PKNBQFBNSA-N 198.306 3.298 0 50 AGAA in-vitro C[C@@]1(c2ccccc2)CCCCC1=O 1602335 NKJLGNHULJVJGL-ZDUSSCGKSA-N 188.270 3.087 0 50 AGAA in-vitro Clc1cccc([C@H]2CCCCN2)c1 3734445 FIOGYMLOBKQNHE-LLVKDONJSA-N 195.693 3.155 0 50 AGAA in-vitro CC1=CC=CC=C(C)CC1 71785606 SZDZVDKUUQDQJO-UHFFFAOYSA-N 134.222 3.229 0 50 AGAA C[C@H](Nc1ccccc1)c1ccncc1 798242 GKIQEMNPCOCAJX-NSHDSACASA-N 198.269 3.255 0 50 AGAA COc1cc(C)ccc1C(C)C 1597137 LSQXNMXDFRRDSJ-UHFFFAOYSA-N 164.248 3.127 0 50 AGAA endogenous,in-man CC[C@@H](C)c1ccc([C@@H](C)N)cc1 2549374 RNODDJQLVDOMIX-NXEZZACHSA-N 177.291 3.220 0 50 AGAA OC1=N[C@@H](c2ccccc2)C12CC=CC2 328579623 RRIMOACMUDWLKI-NSHDSACASA-N 199.253 3.034 0 50 AGAA CC[C@H](C)NCc1cccc(Cl)c1 8326762 PUOXRXNYHSXDSP-VIFPVBQESA-N 197.709 3.228 0 50 AGAA in-vitro Cc1cc(Cl)c(Cl)cc1C=O 85652794 KQYSEJGMGNLZKS-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA Fc1ccc(Oc2ccccc2)cn1 1535646066 QSCRRXUNYFIJAM-UHFFFAOYSA-N 189.189 3.013 0 50 AGAA NC(=O)CCCCCC1CCCCC1 2518839 BZXHFNXFQKMYFH-UHFFFAOYSA-N 197.322 3.003 0 50 AGAA CC[C@@H](C)C[C@@](C)(O)C(C)(C)C 4824272 HKFMKWBAYRMABT-MWLCHTKSSA-N 172.312 3.220 0 50 AGAA c1ccc2c(c1)-c1ccccc1-2 1092275 IFVTZJHWGZSXFD-UHFFFAOYSA-N 152.196 3.334 0 50 AGAA in-vitro C/C=C/CCCCC 1693961 ILPBINAXDRFYPL-HWKANZROSA-N 112.216 3.143 0 50 AGAA in-vitro Cc1ccc(OC(C)(C)C)cc1 2576144 FETIWDPIODONQB-UHFFFAOYSA-N 164.248 3.172 0 50 AGAA in-vitro Cc1ccc(C(F)(F)F)c(Cl)n1 30718787 DIFCQOVMVHCCHY-UHFFFAOYSA-N 195.571 3.062 0 50 AGAA in-vitro Clc1ccc2c(Cl)noc2c1 34091285 POPXRBHETNDMFP-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA in-vitro O=C1c2ccccc2[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 104292495 AAYGMVIISWIUBV-VDUILEQBSA-N 198.265 3.013 0 50 AGAA c1ccc(-c2cc3ncccc3[nH]2)cc1 40448330 MHTVGGZESFVQIQ-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA in-vitro Fc1cc(Cl)ccc1C(F)F 66323207 ZSQOIEFMDVCVEH-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA Cc1ccc(Cl)c(F)c1Cl 138450526 NVDVRXFAIRJNJT-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA Cc1cc(Cl)cc(Cl)c1 2011428 RYMMNSVHOKXTNN-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA c1ccc2c(c1)N[C@@H]1CCCC[C@H]21 4532308 HYKFPJAARRNNRX-ZYHUDNBSSA-N 173.259 3.138 0 50 AGAA CCOC(=O)[C@@H](CC)C1=CCCCC1 4577427 ZVLKCNVKMAUQOB-NSHDSACASA-N 196.290 3.076 0 50 AGAA in-vitro CCC(CC)C(C)C 60262596 DUPUVYJQZSLSJB-UHFFFAOYSA-N 114.232 3.079 0 50 AGAA in-vitro CC[C@H](C)[C@H](C)CC 71405230 RNTWWGNZUXGTAX-OCAPTIKFSA-N 114.232 3.079 0 50 AGAA O[C@H]1CCCC[C@H]1C1CCCCC1 1693276 YTWWBKKPWACPPB-RYUDHWBXSA-N 182.307 3.118 0 50 AGAA CSc1cccc(Cl)c1F 16159492 BKBZGYSOFAPDJC-UHFFFAOYSA-N 176.643 3.201 0 50 AGAA in-vitro O=Cc1ccc2oc3ccccc3c2c1 4254218 OVJMIWIVPWPZMN-UHFFFAOYSA-N 196.205 3.399 0 50 AGAA biogenic CC(C)c1ccc2ncccc2c1 13232537 NKCQEIXYLHACJC-UHFFFAOYSA-N 171.243 3.358 0 50 AGAA COc1cc(Cl)c(Cl)cc1F 261494079 PJCWQEHESZSPMW-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CCCCCC[C@H](C)CC(=O)O 2579338 ZDIXEQISPGRDEB-VIFPVBQESA-N 172.268 3.068 0 50 AGAA in-vitro Clc1cccc2ccoc12 6095049 AROWSPBDKGWJNQ-UHFFFAOYSA-N 152.580 3.086 0 50 AGAA in-vitro CC(F)(F)c1cc(F)cc(F)c1 66330539 SBCKDBDOFDSZFH-UHFFFAOYSA-N 178.128 3.077 0 50 AGAA Cc1cccc(N)c1Oc1ccccc1 75601268 XKHJBOMKTIVLMP-UHFFFAOYSA-N 199.253 3.370 0 50 AGAA in-vitro CCCC[C@@H](CC)CCC(=O)O 1850596 PWKJMPFEQOHBAC-SECBINFHSA-N 172.268 3.068 0 50 AGAA endogenous,in-man CCCCC[C@H](CCC)C(=O)O 2010963 RXGPYPPCEXISOV-VIFPVBQESA-N 172.268 3.068 0 50 AGAA CCC[C@H](O)c1ccc(Cl)cc1 2164141 HAELFEDVTLKJMU-JTQLQIEISA-N 184.666 3.174 0 50 AGAA in-vitro CC(=O)c1c[nH]c2cc(Cl)ccc12 36379876 KQLYMFKKPNNGQR-UHFFFAOYSA-N 193.633 3.024 0 50 AGAA in-vitro CC(C)(C)c1cccc2cc[nH]c12 145143150 NZZQQDKASZDKJQ-UHFFFAOYSA-N 173.259 3.465 0 50 AGAA CC[C@@H]1C=CCCCCC(=O)C1 254770577 GULVYBMJTZMMQY-SNVBAGLBSA-N 166.264 3.102 0 50 AGAA Cc1ccccc1C(C)(C)C 1602835 AXHVNJGQOJFMHT-UHFFFAOYSA-N 148.249 3.293 0 50 AGAA in-vitro Fc1ccc2c(c1)Cc1ccccc1-2 1679724 SAKIZQTUUCRVJG-UHFFFAOYSA-N 184.213 3.397 0 50 AGAA in-vitro O=Cc1ccccc1Oc1ccccc1 167427 IMPIIVKYTNMBCD-UHFFFAOYSA-N 198.221 3.291 0 50 AGAA biogenic C[C@H](O)c1ccc(Cl)c(Cl)c1 393619 VZTGSONNNMGQNQ-YFKPBYRVSA-N 191.057 3.047 0 50 AGAA in-vitro Cc1cc2ccccc2cc1C 1669603 WWGUMAYGTYQSGA-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro CCCCC(C)(O)CCCC 2164097 AGSIGVZAVLOKLP-UHFFFAOYSA-N 158.285 3.118 0 50 AGAA CC(C)Oc1ccc(Cl)cc1F 146472582 ZKKMMMOSDXFHLB-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA NC1(c2cccc(Cl)c2)CCCC1 11884427 YOBFSMIZMFYSRN-UHFFFAOYSA-N 195.693 3.068 0 50 AGAA in-vitro CCC(CC)NCc1ccccc1F 19093846 YQSUZVDNYDHSBF-UHFFFAOYSA-N 195.281 3.104 0 50 AGAA Cc1ccc(-c2cccc(F)c2)cn1 40443094 RLNYZKWSFIPXRO-UHFFFAOYSA-N 187.217 3.196 0 50 AGAA CC[C@@H]1/C=C\CCCCC(=O)C1 101037677 GULVYBMJTZMMQY-ONRRBMGISA-N 166.264 3.102 0 50 AGAA CCC(C)(CC)c1ccc(O)cc1 1712832 LCAGTPWNYABUMB-UHFFFAOYSA-N 178.275 3.470 0 50 AGAA C[C@@H]1CC(C)(C)c2c(F)ccc(N)c21 217693356 USXBDIZEJAVICB-SSDOTTSWSA-N 193.265 3.193 0 50 AGAA Nc1ccccc1Nc1ccccc1 58285 NFCPRRWCTNLGSN-UHFFFAOYSA-N 184.242 3.012 0 50 AGAA in-vitro Cc1cc(C(C)(C)C)cc(C)c1N 1009010 CHHGWEBJQVWINZ-UHFFFAOYSA-N 177.291 3.183 0 50 AGAA in-vitro Br/C=C/c1ccccc1 1586372 YMOONIIMQBGTDU-VOTSOKGWSA-N 183.048 3.052 0 50 AGAA in-vitro Cc1ccc2ccc(C)cc2c1 1669604 LRQYSMQNJLZKPS-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro Cc1ccc([C@@](C)(O)C2(C)CC2)cc1 1855211 LSFLKQLAYCHFNX-CYBMUJFWSA-N 190.286 3.003 0 50 AGAA CCC[C@H](C)c1ccccc1O 2163562 ROMXEVFSCNLHAB-VIFPVBQESA-N 164.248 3.296 0 50 AGAA C1CCC([C@H]2CCCCCN2)CC1 3734879 ISIMDFSUERBKBJ-GFCCVEGCSA-N 181.323 3.099 0 50 AGAA in-vitro CO[C@@H]1C[C@@]23C=CC=C[C@]12CCCC3 230111603 MWEFSHBAUPYIQH-AGIUHOORSA-N 190.286 3.078 0 50 AGAA CC(C)(C)[C@H]1CC[C@@](C)(C(=O)O)CC1 238093419 YNCDKLHCNIQGGP-OTCDBFHCSA-N 198.306 3.314 0 50 AGAA CCCCCOc1cccc(C=O)c1 2387659 AMTVZBSJJCTNNT-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA Oc1cc(Cl)c(Cl)c(Cl)c1 1764636 GBNHEBQXJVDXSW-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA in-vitro CC[C@@](N)(c1ccc(F)cc1)C(C)C 37755346 NIVFIIQYXYAOGF-LBPRGKRZSA-N 195.281 3.046 0 50 AGAA c1ccc2c(c1)[C@@H]1[C@H]3C[C@@H]3[C@@H]2[C@@H]2C[C@H]12 253588851 VXBMGZFCYJQSED-QEHJDLSMSA-N 182.266 3.153 0 50 AGAA Clc1cccc(Br)c1 388148 JRGGUPZKKTVKOV-UHFFFAOYSA-N 191.455 3.103 0 50 AGAA CCCCc1cccc(S)c1 59750325 LPVIODAMAHTWHF-UHFFFAOYSA-N 166.289 3.318 0 50 AGAA Nc1ccc(/C=C/c2ccccc2)cc1 1088043 VFPLSXYJYAKZCT-VOTSOKGWSA-N 195.265 3.439 0 50 AGAA in-vitro Sc1cccc2ccccc12 1846581 SEXOVMIIVBKGGM-UHFFFAOYSA-N 160.241 3.129 0 50 AGAA in-vitro C1=CCC23CC=CCC2(C1)C3 71785547 WMBWQQJRLXTDPJ-UHFFFAOYSA-N 146.233 3.063 0 50 AGAA C1=CC=C2C=CCC=CC(=C1)C2 101080804 PJQWLKKPIOOZAD-UHFFFAOYSA-N 156.228 3.315 0 50 AGAA Cc1ccc2c(c1)[C@H]1CCCC[C@H]1N2 4413112 GVYJONDNSWCNHQ-ZYHUDNBSSA-N 187.286 3.447 0 50 AGAA CCCCN(CC)C(=O)C(CC)CC 6310340 YHXXHHBNDWRCRU-UHFFFAOYSA-N 199.338 3.071 0 50 AGAA CCC(CC)c1ccc(C(=O)O)s1 146599529 DQQVTWUDRAOYNY-UHFFFAOYSA-N 198.287 3.350 0 50 AGAA O=C1c2ccccc2C[C@H]2CC=CC[C@@H]12 1229962 BNTGBPZTDZWKFA-DGCLKSJQSA-N 198.265 3.008 0 50 AGAA O=Cc1ccc(Oc2ccccc2)cc1 2015903 QWLHJVDRPZNVBS-UHFFFAOYSA-N 198.221 3.291 0 50 AGAA in-vitro CNc1cccc(Cl)c1Cl 397570 GWLLSHKYKAHDFV-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA in-vitro CC(C)=CCC[C@@H](C)C[C@H](C)O 3132658 CUIWFRIESJGBPX-MNOVXSKESA-N 170.296 3.140 0 50 AGAA C[C@@H](N)c1cc2cc(Cl)ccc2o1 3705347 IMSCAUVOIHGEFA-ZCFIWIBFSA-N 195.649 3.106 0 50 AGAA in-vitro CC1=CCCCC(C)=C1 71785508 FEBAVEQWKJQNNH-UHFFFAOYSA-N 122.211 3.063 0 50 AGAA Cc1ccc(Cl)nc1C(F)(F)F 307546945 MSDVAQLGNGUHSQ-UHFFFAOYSA-N 195.571 3.062 0 50 AGAA CC(C)(C)OC(=O)Nc1ccsc1 158474 PRWYQCYSADTIBZ-UHFFFAOYSA-N 199.275 3.095 0 50 AGAA in-vitro Oc1ccc2oc3ccccc3c2c1 3882996 HGIDRHWWNZRUEP-UHFFFAOYSA-N 184.194 3.292 0 50 AGAA in-vitro Cc1nc(-c2ccc(F)cc2)cs1 145757 BVTLCUSPIGZVKE-UHFFFAOYSA-N 193.246 3.258 0 50 AGAA in-vitro Cc1cc2ccc(Cl)cc2[nH]1 1705020 NNJZGKJLPCDYQB-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA Cc1c(Cl)cnc(Cl)c1Cl 6069066 QQRMKPWLEIQRSC-UHFFFAOYSA-N 196.464 3.350 0 50 AGAA in-vitro CCCCc1cccc(F)c1 79671018 ACEOYXOVVVGANV-UHFFFAOYSA-N 152.212 3.168 0 50 AGAA CC1=C[C@@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@H]12 254798160 MDHMZRRHTGHVSL-RVMXOQNASA-N 170.255 3.107 0 50 AGAA c1csc(-c2ccsc2)c1 2526541 ILQGHVXNYGLZSR-UHFFFAOYSA-N 166.270 3.477 0 50 AGAA C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C 2539610 XOKSLPVRUOBDEW-IWSPIJDZSA-N 138.254 3.079 0 50 AGAA FC(F)(F)c1nccc2ccccc12 16677986 YMIKANRMRRBHTB-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA Sc1ccc(OC2CCCC2)cc1 40571375 OHQOAVVWAVNHSY-UHFFFAOYSA-N 194.299 3.297 0 50 AGAA Cc1csc2c(Cl)ccnc12 88189806 MXODMYMGCQSCRT-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro Cc1nc2cccc3cccc([nH]1)c32 198687 HJXMORWPPSSVMF-UHFFFAOYSA-N 182.226 3.025 0 50 AGAA c1ccc2c(-c3cnc[nH]3)cccc2c1 116366968 MMMXUKOIGRBQSW-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA CCC/C=C/CCC 1699403 IRUCBBFNLDIMIK-BQYQJAHWSA-N 112.216 3.143 0 50 AGAA in-vitro c1ccc(Sc2ccncc2)cc1 13281609 SIXGMZJXZNKUIN-UHFFFAOYSA-N 187.267 3.233 0 50 AGAA FC1=C(F)C(F)(F)SC1(F)F 139092843 HZFIOEDAPJNTCQ-UHFFFAOYSA-N 194.099 3.069 0 50 AGAA Cc1ccc(F)c(C(F)F)c1F 263625001 VXJWUZLASBFFNK-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA N=C(c1ccccc1)c1ccccc1 1095290 SXZIXHOMFPUIRK-UHFFFAOYSA-N 181.238 3.103 0 50 AGAA in-vitro Oc1ccc(C2CCCCC2)c(O)c1 1689817 LSEHCENPUMUIKC-UHFFFAOYSA-N 192.258 3.146 0 50 AGAA in-vitro Oc1cc(Cl)cc(C(F)(F)F)c1 2527775 BPJWMOPEHPOKFT-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro COC1=NC(C)=CC(C)=C(C)C=C1C 38823966 YYTIJTZLPIILOG-UHFFFAOYSA-N 191.274 3.231 0 50 AGAA CC(=O)OCC[C@@H](C)CCC=C(C)C 2040946 JOZKFWLRHCDGJA-NSHDSACASA-N 198.306 3.322 0 50 AGAA endogenous,in-man Oc1cccc(SC(F)(F)F)c1 5226455 FRSIRCKEPOPEFZ-UHFFFAOYSA-N 194.177 3.004 0 50 AGAA Cc1cc(Cl)c(C)c(Cl)n1 38220545 YGUQXFNMLHUBNR-UHFFFAOYSA-N 176.046 3.005 0 50 AGAA in-vitro CC1=CC[C@H](C[C@H]2CCCO2)CC1 39247192 TYUJHJFKMAIWDK-NWDGAFQWSA-N 180.291 3.302 0 50 AGAA Cc1cc(Cl)c2cc(F)ccc2n1 2564315 GMMVVJJBQBYMNZ-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro Clc1cc(Br)cs1 6661630 FEDTVFXCDOSSOK-UHFFFAOYSA-N 197.484 3.164 0 50 AGAA in-vitro Oc1ccc2sccc2c1Cl 150088665 XKWPVOWJPBOORD-UHFFFAOYSA-N 184.647 3.260 0 50 AGAA CC[C@H](C)c1nc2ccccc2[nH]1 570403 USXMXTFULSFXKU-QMMMGPOBSA-N 174.247 3.076 0 50 AGAA in-vitro C1CCC(C[C@H]2CCCCN2)CC1 967182 WKYVKENYQAXODJ-GFCCVEGCSA-N 181.323 3.099 0 50 AGAA in-vitro COc1ccc(Cl)c(Cl)c1F 261494300 UMWHJMRXMFRYCL-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CS[C@@H]1CC(=O)CCC12CCCC2 725363046 WWCKUZNNUSTYQN-SNVBAGLBSA-N 198.331 3.031 0 50 AGAA CC1=C[C@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@H]12 216350809 MDHMZRRHTGHVSL-CYDGBPFRSA-N 170.255 3.107 0 50 AGAA C[C@@H](O)c1ccc(-c2ccccc2)cc1 1688881 GOISDOCZKZYADO-LLVKDONJSA-N 198.265 3.407 0 50 AGAA in-vitro CCCCCC[C@@H](O)CCC 2038947 DTDMYWXTWWFLGJ-JTQLQIEISA-N 158.285 3.118 0 50 AGAA in-vitro c1ccc(-c2ccc3cc[nH]c3n2)cc1 219744264 NZOBBDUWZLXZDV-UHFFFAOYSA-N 194.237 3.230 0 50 AGAA Br/C=C/[C@@H]1CC=CCC1 685964130 YYDBMROAFVNFBI-HYDMIIDASA-N 187.080 3.251 0 50 AGAA CCCC(=O)c1ccc(Cl)cc1 394678 XLCJPQYALLFIPW-UHFFFAOYSA-N 182.650 3.323 0 50 AGAA in-vitro Cc1cccc2c1CCC[C@@H]2C 57988959 BMADLDGHUBLVMQ-JTQLQIEISA-N 160.260 3.435 0 50 AGAA in-vitro Fc1c(Cl)ccc(S)c1Cl 71792199 VDMOAFIPNYGWHK-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA CC(C)c1cc(O)nc2ccccc12 116568035 SNSCXWREOANVGM-UHFFFAOYSA-N 187.242 3.064 0 50 AGAA C1=CC2(CC2)[C@@H]2[C@@H]1[C@H]1[C@@H]3C[C@@H]3[C@H]2C12CC2 245255049 FAKMKFOVSMUNOO-LIBFEPKXSA-N 198.309 3.245 0 50 AGAA C[C@H]1C[C@H](C2CCCCC2)C[C@@H](C)N1 307539703 YUIJTCJCPGOFSQ-PTEHBNRSSA-N 195.350 3.343 0 50 AGAA COc1cc(F)c(Cl)c(Cl)c1 263624304 PDTINCSSSOETSS-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA FC(F)(F)Oc1ccccc1Cl 2513202 NZRLCYJRHKUVCV-UHFFFAOYSA-N 196.555 3.239 0 50 AGAA in-vitro FC(F)(F)Cc1c[nH]c2ccccc12 196841259 XQKATIRDGOPZAR-UHFFFAOYSA-N 199.175 3.273 0 50 AGAA Cc1ccc(-c2cscn2)c(C)c1 1520034 RYEGCXXAKDKYCG-UHFFFAOYSA-N 189.283 3.427 0 50 AGAA in-vitro CCCCCCC(=O)C(C)C 1589681 OPZBFCHDGBPBRJ-UHFFFAOYSA-N 156.269 3.182 0 50 AGAA in-vitro c1ccc2c(c1)N[C@H]1CCCC[C@@H]21 4532305 HYKFPJAARRNNRX-JQWIXIFHSA-N 173.259 3.138 0 50 AGAA Cc1ccc(Cl)c2cc[nH]c12 14985851 VJAIQOKZWGJPDB-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro Fc1ccc(N2CCCC2)cc1Cl 16159043 RYEWSNZSVSTBSF-UHFFFAOYSA-N 199.656 3.079 0 50 AGAA Cc1cc(C)nc(Cc2ccccc2)c1 32233905 SXKCQNRKJGBLCB-UHFFFAOYSA-N 197.281 3.289 0 50 AGAA COc1cc(Cl)c(F)c(Cl)c1 148770393 ZBSUGIKZGMHZHF-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA Cc1c(C)c(C)c2c(c1C)CC2 3122078 BTTXMGUWIGYGNH-UHFFFAOYSA-N 160.260 3.019 0 50 AGAA CCC(CC)c1ccncc1C 8701091 AVCQNGQUFRAVJN-UHFFFAOYSA-N 163.264 3.294 0 50 AGAA O=C(O)CCCCC1CCCCC1 1577134 YMUHUYBRWUUAJF-UHFFFAOYSA-N 184.279 3.212 0 50 AGAA CC[C@@H](N)c1cccc2ccccc12 34411892 JJYPGFPZTOUPHN-CYBMUJFWSA-N 185.270 3.250 0 50 AGAA CC[C@H](C)NC/C=C/c1ccccc1 8326603 MJMCOLLHJAVQPY-PMDBQALLSA-N 189.302 3.088 0 50 AGAA in-vitro Clc1noc2c(Cl)cccc12 34559478 AUVGGVBYFLRRQX-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA in-vitro O[C@@H]1CCCC[C@H]1C1CCCCC1 1693274 YTWWBKKPWACPPB-NWDGAFQWSA-N 182.307 3.118 0 50 AGAA O=C1CCc2sc3ccccc3c21 43199409 VUQNVBHDBXJWMA-UHFFFAOYSA-N 188.251 3.030 0 50 AGAA CC1(C)CCNc2ccc(Cl)cc21 95635121 KLQXXWRCOQGDIS-UHFFFAOYSA-N 195.693 3.433 0 50 AGAA Cc1c(Cl)cccc1Cl 388517 DMEDNTFWIHCBRK-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA N[C@@H]1CCCC[C@H]1C1CCCCC1 1566644 KEHCTKVZDAEDPP-NWDGAFQWSA-N 181.323 3.084 0 50 AGAA CCCCC[C@@H](C)CCC(=O)O 1850428 WQTZCQIRCYSUBQ-SECBINFHSA-N 172.268 3.068 0 50 AGAA endogenous,in-man CC1(C)CCC=C(c2cnc[nH]2)C1 725246405 ZGSRKKHMOPHGAB-UHFFFAOYSA-N 176.263 3.003 0 50 AGAA Cc1cc(F)c(F)c(C(F)(F)F)c1 149291265 ISCFKHWJMGJLEW-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA CC(C)(C)OC(=O)Nc1cccs1 158463 QTXXTRMGTVEBIN-UHFFFAOYSA-N 199.275 3.095 0 50 AGAA in-vitro C1=C(c2ccccc2)CCC1 1706559 CXMYOMKBXNPDIW-UHFFFAOYSA-N 144.217 3.254 0 50 AGAA in-vitro Cc1c(C)n2c3c(cccc13)CCC2 4015347 DAYGQMSLWLLBBZ-UHFFFAOYSA-N 185.270 3.204 0 50 AGAA Cc1oc(-c2ccccc2)cc1C=O 158809 QRBXYIYZWZGINC-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA in-vitro CC(C)(C)Cc1ccccc1 2040071 CJGXJKVMUHXVHL-UHFFFAOYSA-N 148.249 3.275 0 50 AGAA in-vitro CCc1cc(S)cc(CC)c1 15443427 XOZJGLFOGQSTIW-UHFFFAOYSA-N 166.289 3.100 0 50 AGAA CC(F)(F)c1cccc(Cl)c1 77011768 KMXLZIVLOGLOLE-UHFFFAOYSA-N 176.593 3.452 0 50 AGAA Cc1cc(C)c(O)c(C(C)(C)C)c1 1586423 OPLCSTZDXXUYDU-UHFFFAOYSA-N 178.275 3.307 0 50 AGAA C=Cc1ccc(C(F)(F)F)cc1 2545388 CEWDRCQPGANDRS-UHFFFAOYSA-N 172.149 3.348 0 50 AGAA in-vitro Cc1c(F)ccc(F)c1C(F)(F)F 263624698 SSUCETFUFOFRFP-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Cc1cc(C(F)(F)F)cc(Cl)n1 159614 SXLBWNSGCIEART-UHFFFAOYSA-N 195.571 3.062 0 50 AGAA in-vitro CCCCCC[C@@H](CC)OC(C)=O 5820438 GPBFEZPGSQXMPX-LLVKDONJSA-N 186.295 3.299 0 50 AGAA Cc1cc(F)c(C(F)F)c(F)c1 146680466 XVTIAQLIBJPRAZ-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA CC(C)n1nc(C2CC2)cc1C1CC1 147743723 AAQNLDKPRLXLIA-UHFFFAOYSA-N 190.290 3.219 0 50 AGAA CC(C)CCOCc1ccccc1 1699903 RXXCIBALSKQCAE-UHFFFAOYSA-N 178.275 3.249 0 50 AGAA CCCCC(=O)c1ccc(C)cc1 1705200 BCVCZJADTSTKNH-UHFFFAOYSA-N 176.259 3.368 0 50 AGAA in-vitro CCC(CC)NC1CCCCCC1 19093838 GBRBSIOOKRVTQD-UHFFFAOYSA-N 183.339 3.487 0 50 AGAA in-vitro Cc1cc(Cl)c2cc[nH]c2c1 14984694 BVKCEPCPTRIIFU-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA CC(=O)c1ccc(Cl)c(Cl)c1 152801 WBPAOUHWPONFEQ-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA in-vitro Cc1ccc(-c2ccccc2C=O)cc1 1259590 BNZMLIHMNWLHRL-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro CCCSc1nc2ccccc2[nH]1 1669833 BOXWEMKADONAQS-UHFFFAOYSA-N 192.287 3.065 0 50 AGAA in-vitro CC[C@@H](C)Oc1cccc(Cl)c1N 132684817 PVQJUKYLWSYNPC-SSDOTTSWSA-N 199.681 3.100 0 50 AGAA Cc1ccc(C(=O)c2ccccc2)cc1 1680440 WXPWZZHELZEVPO-UHFFFAOYSA-N 196.249 3.226 0 50 AGAA in-vitro CSc1cccc(Cl)c1C 21303101 QNMYJMZVOFQIRD-UHFFFAOYSA-N 172.680 3.370 0 50 AGAA C=Cc1ccc(Cl)c(OCC)c1 585661687 HSRMTHZPHDTXRO-UHFFFAOYSA-N 182.650 3.382 0 50 AGAA CCCCCCOC(=O)[C@H](C)CC 2030901 YUECNVSODFDKOQ-SNVBAGLBSA-N 186.295 3.156 0 50 AGAA endogenous,in-man COC(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 196362651 LVSSYRUZFPSLMU-UWVGGRQHSA-N 198.306 3.012 0 50 AGAA CC(C)(C)CC(C)(C)C 1602833 GUMULFRCHLJNDY-UHFFFAOYSA-N 128.259 3.469 0 50 AGAA O=C(O)c1cccc(-c2ccccc2)c1 1729991 XNLWJFYYOIRPIO-UHFFFAOYSA-N 198.221 3.052 0 50 AGAA in-vitro CCCCCC[C@H](CC)CCO 141850902 QTJURDURBMIUFX-NSHDSACASA-N 172.312 3.365 0 50 AGAA in-vitro CC(=O)OCC[C@H](C)CCC=C(C)C 1680438 JOZKFWLRHCDGJA-LLVKDONJSA-N 198.306 3.322 0 50 AGAA endogenous,in-man CCCCS[C@@H](C)CC 2166613 JEJBXIHZMUVILV-QMMMGPOBSA-N 146.299 3.318 0 50 AGAA Fc1cc(Cl)cc(Cl)c1 2528197 BLWGKIXZAUOECS-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA in-vitro CC12CC3CC(CC(C3)C1)C2 53943972 UZUCFTVAWGRMTQ-UHFFFAOYSA-N 150.265 3.223 0 50 AGAA in-vitro Clc1cc2ccccc2o1 6118045 GDRNNORFRGCNGA-UHFFFAOYSA-N 152.580 3.086 0 50 AGAA Cc1csc2sc(C=O)c(C)c12 161077 WEAXSPMHCXWYPF-UHFFFAOYSA-N 196.296 3.392 0 50 AGAA in-vitro O=Cc1csc2ccc(Cl)cc12 165950 JDEWSTAKAXZTOX-UHFFFAOYSA-N 196.658 3.367 0 50 AGAA in-vitro C1=C(c2ccccc2)CCCOCC1 45027726 CISRBCRTVOGTNB-UHFFFAOYSA-N 188.270 3.271 0 50 AGAA C=C[Si](CC)(CC)CC 169746935 HBWGDHDXAMFADB-UHFFFAOYSA-N 142.318 3.220 0 50 AGAA CCCCC(=O)c1ccc(OC)cc1 1599554 HNHLNYCFOLMJHR-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA in-vitro CC(C)=CCN1[C@@H](C)CCC[C@@H]1C 44125851 IYXUODTYCDQUJI-RYUDHWBXSA-N 181.323 3.216 0 50 AGAA CCOc1cc(Cl)cc(Cl)c1 60036080 BDXDLSKBSVVCKD-UHFFFAOYSA-N 191.057 3.392 0 50 AGAA CCc1ccc(C(F)(F)F)cc1 66329355 IHHXYTIKYUHTQU-UHFFFAOYSA-N 174.165 3.268 0 50 AGAA in-vitro CCCOc1ccc2ccccc2n1 32188785 NNWTYSZJLCDUDC-UHFFFAOYSA-N 187.242 3.024 0 50 AGAA in-vitro FC(F)(F)c1ccc2ccccc2n1 12937044 YZSRICFIQLVSMQ-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA in-vitro CC(C)COc1ccc(Cl)cc1 34142058 AYTPWGVWXFUHSV-UHFFFAOYSA-N 184.666 3.375 0 50 AGAA CC1(C)CCC=C(c2cn[nH]c2)C1 725246201 RNBDSIOBTHBPDG-UHFFFAOYSA-N 176.263 3.003 0 50 AGAA COc1c(C(F)F)ccc(C)c1C 263623116 DTTYOKMLJWHTJJ-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA CCCC[C@H](C)C(C)C 2034524 WBRFDUJXCLCKPX-VIFPVBQESA-N 128.259 3.469 0 50 AGAA biogenic,in-vitro N#[N+]c1ccc(Cl)cc1Cl 5217546 SVDAJTZKOJZQFC-UHFFFAOYSA-N 174.010 3.478 0 50 AGAA C=Cc1cccc(Br)c1 1852608 KQJQPCJDKBKSLV-UHFFFAOYSA-N 183.048 3.092 0 50 AGAA c1ccc(S[C@@H]2CCCCO2)cc1 4800628 LWSNXIJOBNOGDX-LLVKDONJSA-N 194.299 3.305 0 50 AGAA CC[C@H]1CCC[C@H](C)C1 2034454 UDDVMPHNQKRNNS-IUCAKERBSA-N 126.243 3.223 0 50 AGAA in-vitro Cc1cc2ccc(C(F)(F)F)cc2[nH]1 60088162 SYCSFEDUZAUSQN-UHFFFAOYSA-N 199.175 3.495 0 50 AGAA in-vitro Clc1nc(-c2ccccc2)cs1 406856 PNWMACLGSAOQCI-UHFFFAOYSA-N 195.674 3.464 0 50 AGAA in-vitro CCCC[C@@H](CC)CC[C@@H](C)O 1711255 WYXKGYXADPUOOM-GHMZBOCLSA-N 172.312 3.364 0 50 AGAA in-vitro Cc1ccc([C@H]2CCCCN2)cc1C 4234836 QTUJZPRAUZIQPZ-CYBMUJFWSA-N 189.302 3.118 0 50 AGAA in-vitro Brc1ccc2c(c1)CC=C2 66347928 BIRDZFUEYJFWNV-UHFFFAOYSA-N 195.059 3.018 0 50 AGAA in-vitro Cc1ccc(CNc2cccnc2)cc1 96793 QUNLZMPCBPGMLH-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA CCCCC1CCC(C(=O)O)CC1 2522862 BALGERHMIXFENA-UHFFFAOYSA-N 184.279 3.068 0 50 AGAA in-vitro CC(C)(C)Sc1ccccc1N 19869656 CDGJIZYNUMYKJN-UHFFFAOYSA-N 181.304 3.159 0 50 AGAA C1=CCC2=C(C1)Cc1ccccc12 71773667 RNHYLYLCDJYTBU-UHFFFAOYSA-N 168.239 3.346 0 50 AGAA C1=CC=C2/C=C/CC=CC(=C1)C2 101080806 PJQWLKKPIOOZAD-SRRWRRMSSA-N 156.228 3.315 0 50 AGAA Cc1ccc(-c2ccccc2CO)cc1 1256861 HZKTVZWAAJNVPE-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CC(=O)OC1CCC(C(C)(C)C)CC1 1635537 MBZRJSQZCBXRGK-UHFFFAOYSA-N 198.306 3.154 0 50 AGAA Fc1cccc(Cl)c1C(F)(F)F 2529875 ILUCOEVDXAZECW-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro Fc1cccc(Nc2nccs2)c1 2539890 LREUJAJRFQOGEI-UHFFFAOYSA-N 194.234 3.026 0 50 AGAA CCc1onc2ccc(Cl)cc12 98179417 JCCXXFJYBMMSQH-UHFFFAOYSA-N 181.622 3.044 0 50 AGAA CS[C@H]1CC(=O)CCC12CCCC2 725363045 WWCKUZNNUSTYQN-JTQLQIEISA-N 198.331 3.031 0 50 AGAA CC(C)(c1ccco1)c1ccco1 2512302 OFBSTYYRPIFDPM-UHFFFAOYSA-N 176.215 3.199 0 50 AGAA CC(C)(Cl)c1ccccc1 1845513 KPJKMUJJFXZGAX-UHFFFAOYSA-N 154.640 3.161 0 50 AGAA in-vitro CCCCc1ccc([C@@H](C)N)cc1 3705626 RBWVBFNOIKOLSE-SNVBAGLBSA-N 177.291 3.049 0 50 AGAA CSc1ccc2cc(C)ccc2n1 3877498 HMZSYSHZKFSTCR-UHFFFAOYSA-N 189.283 3.265 0 50 AGAA CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)O 14587710 PWDOJWCZWKWKSE-BRQSLIGTSA-N 194.318 3.306 0 50 AGAA endogenous,in-man N[C@@H](c1cccs1)C1CCCCC1 19093237 GNEJURCYUCVXIG-LLVKDONJSA-N 195.331 3.328 0 50 AGAA CC[C@@H](C)c1ccc(C(C)=O)cc1 1456720 WSUFWNZZLUXQOY-SECBINFHSA-N 176.259 3.403 0 50 AGAA c1cc(C2CCCCC2)ccn1 1506995 NUEPSEIJKVLLEJ-UHFFFAOYSA-N 161.248 3.129 0 50 AGAA in-vitro CCCCOc1cc(F)cc(F)c1 44830787 DXOWXCOJMHANEP-UHFFFAOYSA-N 186.201 3.144 0 50 AGAA Fc1cncc(F)c1-c1ccsc1 669381097 XYTRFOGESIHCRW-UHFFFAOYSA-N 197.209 3.088 0 50 AGAA CC1=C[C@@H]2[C@@H](C1)[C@@H]1C=C(C)[C@@H]2C1 104829619 IYQYZZHQSZMZIG-RHYQMDGZSA-N 160.260 3.165 0 50 AGAA in-vitro Cc1c(F)ccc(Cl)c1C 222909432 DWJIPWYZOSZOIZ-UHFFFAOYSA-N 158.603 3.096 0 50 AGAA Cc1cccc(Br)c1C 1707943 WLPXNBYWDDYJTN-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA in-vitro C[Si](C)(C)C1([C@H]2CCCC2=O)CC1 169829280 CVYCKCMPUVFYJX-VIFPVBQESA-N 196.366 3.228 0 50 AGAA COc1cc(Cl)cc(Cl)c1 388369 SSNXYMVLSOMJLU-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C 399109 FINOAUDUYKVGDS-GHMZBOCLSA-N 198.306 3.154 0 50 AGAA CCCCS[C@H](C)CC 2166614 JEJBXIHZMUVILV-MRVPVSSYSA-N 146.299 3.318 0 50 AGAA Cc1cccc2c1S[C@@H](C)CC2=O 37665867 CVEUXQJOLACEEO-QMMMGPOBSA-N 192.283 3.062 0 50 AGAA Cc1cc(N)c(Cl)cc1C1CC1 1772717262 MWPDZAUHSIEING-UHFFFAOYSA-N 181.666 3.108 0 50 AGAA COC(c1ccccc1)c1ccccc1 1555275 IBNWKIKUJJNBKG-UHFFFAOYSA-N 198.265 3.422 0 50 AGAA CCCC[C@@H](C(C)=O)C(C)C 1691026 LGWFXZVSAAZOQC-SNVBAGLBSA-N 156.269 3.038 0 50 AGAA in-vitro CC(C)CCC(=S)N1CCCCC1 2391921 IWHGQDNOQCNXJH-UHFFFAOYSA-N 199.363 3.236 0 50 AGAA in-vitro C[Si](C)(C)[C@@H]1[C@H]2C=CCC[C@H]21 169826850 DIYAPDGWLVZPNR-IVZWLZJFSA-N 166.340 3.291 0 50 AGAA CCCCCCC(OCC)OCC 1845823 UGOCNHASEZIJFQ-UHFFFAOYSA-N 188.311 3.356 0 50 AGAA CCCCC/C=C/CCC(=O)OCC 2040376 AWNIQMQADACLCJ-CMDGGOBGSA-N 198.306 3.466 0 50 AGAA endogenous,in-man Clc1ccc2ccccc2c1 2041199 CGYGETOMCSJHJU-UHFFFAOYSA-N 162.619 3.493 0 50 AGAA in-vitro Cc1ccncc1-c1ccccc1 14983248 YDJITZMUZXZCBI-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro Sc1cc(Cl)cc(Cl)c1 404018 WRXIPCQPHZMXOO-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA in-vitro CC(C)CCC(C)(C)C 1692509 HHOSMYBYIHNXNO-UHFFFAOYSA-N 128.259 3.469 0 50 AGAA in-vitro CCCCNC1CCCCCC1 19091351 UAEMGQGRVOWQKX-UHFFFAOYSA-N 169.312 3.099 0 50 AGAA CC(=O)c1cc(C(C)(C)C)ccc1C 32501082 XQHJMLSISYXDJT-UHFFFAOYSA-N 190.286 3.495 0 50 AGAA CC(C)[C@H]1CC[C@H](C)CC1 100046406 CFJYNSNXFXLKNS-AOOOYVTPSA-N 140.270 3.469 0 50 AGAA Cc1ccc(C)c(Br)c1C 1702411 RPEKBTJJOCWRNP-UHFFFAOYSA-N 199.091 3.374 0 50 AGAA Cc1ccccc1-c1ccc(C=O)o1 4313152 HESOILFLKLABLV-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA CC(C)(C(=O)O)C1=CCCCCCC1 33844023 FCGVISPTBAIJKB-UHFFFAOYSA-N 196.290 3.378 0 50 AGAA CCCC[C@@H](C)C(C)C 2034522 WBRFDUJXCLCKPX-SECBINFHSA-N 128.259 3.469 0 50 AGAA in-vitro CCCCCC[C@H]1CCCCCN1 3734874 HYDFJTYHEKAYBT-LBPRGKRZSA-N 183.339 3.489 0 50 AGAA in-vitro NCc1sc2ccccc2c1Cl 8731843 UAJSRZAWRKEBLG-UHFFFAOYSA-N 197.690 3.013 0 50 AGAA in-vitro C/C(=C/Br)c1ccccc1 71784983 CWQZIGGWSCPOPK-FPLPWBNLSA-N 197.075 3.442 0 50 AGAA c1cc2c3c(cccc3c1)[C@@H]1C[C@@H]21 101048424 VRPZRMSTOQJTRU-RYUDHWBXSA-N 166.223 3.424 0 50 AGAA CCCCNCc1ccc(Cl)cc1 1905343 GGXSMTDUGAXVLL-UHFFFAOYSA-N 197.709 3.230 0 50 AGAA Cc1cccc2c1C(=O)c1ccccc1-2 37629068 POMQQLMTQXTWLP-UHFFFAOYSA-N 194.233 3.206 0 50 AGAA in-vitro c1cc2c(c3c1CCCC3)CCCC2 49984518 YSZLFGZFQTTZIQ-UHFFFAOYSA-N 186.298 3.444 0 50 AGAA in-vitro c1ccc(CNc2ccccc2)cc1 1297790 GTWJETSWSUWSEJ-UHFFFAOYSA-N 183.254 3.299 0 50 AGAA in-vitro CC(C)=CC(C)=C(C)C 59268704 QDXHAIXUUZMTLO-UHFFFAOYSA-N 124.227 3.309 0 50 AGAA CCCCCC[C@@H]1CCCC(=O)O1 1850933 YZRXRLLRSPQHDK-SNVBAGLBSA-N 184.279 3.053 0 50 AGAA endogenous,in-man CC1=CC[C@H]2C[C@H]1[C@@H](C)OC2(C)C 2139488 CBQGOGNKLHCXDV-OUAUKWLOSA-N 180.291 3.156 0 50 AGAA Cc1c(C(F)F)ccc(F)c1F 200755820 ZPZRWBTWNCOQIO-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Cc1ccc2cc(Cl)ccc2n1 85663 OCCIBGIEIBQGAJ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CSc1ccccc1C(F)(F)F 2387481 DZBNBTCLFBOHJR-UHFFFAOYSA-N 192.205 3.427 0 50 AGAA CCC(C)(C)c1ccccc1O 2556749 BGRKGHSKCFAPCL-UHFFFAOYSA-N 164.248 3.080 0 50 AGAA Cc1coc(C2SCCS2)c1 43198727 IEGVCUUTJFPVRZ-UHFFFAOYSA-N 186.301 3.067 0 50 AGAA Clc1cccnc1OC1CCCC1 95495951 AWPCNBQOOZZCTF-UHFFFAOYSA-N 197.665 3.056 0 50 AGAA CC(=O)c1ccc2c(c1)[C@H]1C=C[C@H]2C1 100940293 RXNIUFYNIUAMNC-QWRGUYRKSA-N 184.238 3.030 0 50 AGAA CCCC[C@H](O)C1CCCCC1 2168882 PKXSPCMDZCKLCI-NSHDSACASA-N 170.296 3.118 0 50 AGAA in-vitro O=C1c2ccccc2[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12 216439895 AAYGMVIISWIUBV-RBJBARPLSA-N 198.265 3.013 0 50 AGAA Clc1ccsc1Br 12959127 MHRHSJIWGVBMLY-UHFFFAOYSA-N 197.484 3.164 0 50 AGAA in-vitro CC(C)c1ccc(S)cc1 19850242 APDUDRFJNCIWAG-UHFFFAOYSA-N 152.262 3.099 0 50 AGAA in-vitro c1ccc(-n2cnc3ccccc32)cc1 334446 XNCMQRWVMWLODV-UHFFFAOYSA-N 194.237 3.026 0 50 AGAA in-vivo Clc1ccc(-c2cscn2)cc1 1520192 NHPGTSMKZRIWCJ-UHFFFAOYSA-N 195.674 3.464 0 50 AGAA in-vitro CCCCOc1ccccc1C 2160429 JRMXMUCILWKNNW-UHFFFAOYSA-N 164.248 3.174 0 50 AGAA Fc1ccc2sc(Cl)nc2c1 71606447 IHMBREJYLPBYSM-UHFFFAOYSA-N 187.626 3.089 0 50 AGAA in-vitro CCC[C@@H](C(C)=O)c1ccccc1 1848432 LQEVOFWEUZODAF-LBPRGKRZSA-N 176.259 3.159 0 50 AGAA COc1ccc2c(c1)CC[C@@H]2C(C)C 3122101 SPCIGDFHYDECSK-GFCCVEGCSA-N 190.286 3.381 0 50 AGAA CC(C)Oc1cccc(Cl)c1 70233493 AFWVPEIKHRWQMM-UHFFFAOYSA-N 170.639 3.127 0 50 AGAA in-vitro Cc1nc2c(ccc3ccccc32)o1 179492 JCTNVNANPZAULC-UHFFFAOYSA-N 183.210 3.289 0 50 AGAA in-vitro C[Si](C)(C)CC1(O)CCCCC1 169794765 LWZOXVQMYFPPRL-UHFFFAOYSA-N 186.371 3.020 0 50 AGAA C1CC[C@@H]2[C@H](C1)O[C@@H]1CCCC[C@H]21 196622792 XTDNMGZRUWMVLT-BKUVIOGVSA-N 180.291 3.134 0 50 AGAA in-vitro C1=C[C@@H]2OC=C(c3ccccc3)C[C@@H]2C1 209017468 RUJHHOZSXPIJFP-JSGCOSHPSA-N 198.265 3.393 0 50 AGAA CCCCCCOc1ccc(O)cc1 2016919 XIIIHRLCKLSYNH-UHFFFAOYSA-N 194.274 3.351 0 50 AGAA in-vitro CCCC[C@H]1NCCc2ccccc21 5309825 NEMBFAJWTUSZDU-CYBMUJFWSA-N 189.302 3.064 0 50 AGAA Cc1cc(C=O)c(-c2ccccc2)o1 12370402 KWEAOVDZILYEET-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA in-vitro Cc1ncc(-c2ccccc2)s1 22588705 CUSBYOCOULLZEV-UHFFFAOYSA-N 175.256 3.119 0 50 AGAA CC(C)Oc1cccc(F)c1Cl 238158225 HPNGLGZKPVZYPC-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA C[C@H]1CCCC(C)(C)C1 1699429 PYOLJOJPIPCRDP-QMMMGPOBSA-N 126.243 3.223 0 50 AGAA CC(C)C[C@@H](C)c1ccccn1 8701015 BHUAGBBGQYYKCB-SNVBAGLBSA-N 163.264 3.231 0 50 AGAA CCCCCC[C@@H](C)CC(=O)O 1656293 ZDIXEQISPGRDEB-SECBINFHSA-N 172.268 3.068 0 50 AGAA in-vitro CSc1cccc(Cl)c1 404210 PTGSDZVASWKUHK-UHFFFAOYSA-N 158.653 3.062 0 50 AGAA in-vitro Cc1ccc(-c2ccc(C=O)cc2)o1 2525671 XVPPZRZUEUFYSM-UHFFFAOYSA-N 186.210 3.068 0 50 AGAA in-vitro C=C/C(C)=C/CCC(C)(C)OC(C)=O 4582606 JAVBVYXSVDXAQK-CSKARUKUSA-N 196.290 3.241 0 50 AGAA CNc1ccc(C(C)(C)C)cc1 20042502 VPSMEEGFQMCUTH-UHFFFAOYSA-N 163.264 3.026 0 50 AGAA in-vitro Cc1scc(Br)c1C 86035929 GJHAWQJOXYVXFF-UHFFFAOYSA-N 191.093 3.127 0 50 AGAA COc1cc(C)ccc1C(C)(C)C 1848616 NFDFEFJTYRAHEM-UHFFFAOYSA-N 178.275 3.301 0 50 AGAA Cc1ccc2ccccc2c1C 1689808 QNLZIZAQLLYXTC-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro CCCCNCCCc1ccccc1 5309261 JNRPTMQCWKGUSZ-UHFFFAOYSA-N 191.318 3.009 0 50 AGAA FC(F)=C[C@H]1C[C@H]2CC[C@@H]1C2 72482139 KLUUNJKFMSNFBP-XLPZGREQSA-N 158.191 3.203 0 50 AGAA Cc1cc(C)c2ccccc2c1 1694147 QHJMFSMPSZREIF-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro CCC(=O)c1c(C)[nH]c2ccccc12 393773 WLQTXDOOTSNIRO-UHFFFAOYSA-N 187.242 3.069 0 50 AGAA in-vitro CCCCc1ccc(C(C)=O)cc1 2146983 MQESVSITPLILCO-UHFFFAOYSA-N 176.259 3.232 0 50 AGAA CCCC1CCC(CC(=O)OC)CC1 202704492 LJWPTOLSGRVJQE-UHFFFAOYSA-N 198.306 3.156 0 50 AGAA Cc1nc2cc(C)c(C)cc2s1 405841 ZZLZXZFVVOXVRG-UHFFFAOYSA-N 177.272 3.222 0 50 AGAA in-vitro c1ccc2nc3c(cc2c1)CCCC3 1385040 RXBYRTSOWREATF-UHFFFAOYSA-N 183.254 3.114 0 50 AGAA CC(C)CCCCCCC(=O)O 2043770 OAOABCKPVCUNKO-UHFFFAOYSA-N 172.268 3.068 0 50 AGAA biogenic,in-vitro Cc1ccccc1[C@@H](N)c1ccccc1 19093391 LZLNARHIRUKNFV-AWEZNQCLSA-N 197.281 3.043 0 50 AGAA in-vitro C1C[C@H]2C[C@H]1C1C2[C@H]2CC[C@H]1C2 100965394 VSHDEZHNJCSDFY-JCPPKONASA-N 162.276 3.079 0 50 AGAA Cc1cc(CNC(C)C)ccc1Cl 125466063 SNJZFMOYMCQPKV-UHFFFAOYSA-N 197.709 3.146 0 50 AGAA C[C@H]1CCCC(=O)[C@H]1[Si](C)(C)C 169827542 YVXWROXGZFGVGS-WPRPVWTQSA-N 184.355 3.084 0 50 AGAA COC(=O)CC1CCC(C(C)C)CC1 201003327 LYNPBUBFMGYUTC-UHFFFAOYSA-N 198.306 3.012 0 50 AGAA O=C(c1ccccc1)C1CCCC1 1712450 VYDIMQRLNMMJBW-UHFFFAOYSA-N 174.243 3.060 0 50 AGAA Cc1ccnc(-c2ccccc2)c1 967177 WWMRJCUZPJJWBC-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro Nc1cccc(-c2cccc(F)c2)c1 2574109 CGGCBTFQZVWVJR-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro CCOc1ccc(C)cc1Cl 5863558 PTOBYSVNDQASRB-UHFFFAOYSA-N 170.639 3.047 0 50 AGAA Fc1c(Cl)cc(S)cc1Cl 36532721 YCKRLXQDUDACHI-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA c1ccc2c(c1)[C@H]1[C@H]3C[C@H]3[C@H]2[C@H]2C[C@@H]12 253588850 VXBMGZFCYJQSED-CNBUFKSASA-N 182.266 3.153 0 50 AGAA CCOc1cc(C)c(Cl)cc1C 261493558 DNFOUPULSAKZKN-UHFFFAOYSA-N 184.666 3.356 0 50 AGAA Clc1ccc(Cl)s1 1690277 FGYBDASKYMSNCX-UHFFFAOYSA-N 153.033 3.055 0 50 AGAA in-vitro CCC(O)(CC)[C@H](C)c1ccccc1 3132779 DEJRITRBLCHADO-LLVKDONJSA-N 192.302 3.341 0 50 AGAA C=Cc1ccc(CCC)cc1 59444460 VVTGQMLRTKFKAM-UHFFFAOYSA-N 146.233 3.282 0 50 AGAA CCCCCc1ccc(C(=O)O)cc1 1674008 CWYNKKGQJYAHQG-UHFFFAOYSA-N 192.258 3.118 0 50 AGAA in-vitro CCC/C=C/COC(=O)CCCCC 2384564 UQPLEMTXCSYMEK-VQHVLOKHSA-N 198.306 3.466 0 50 AGAA endogenous,in-man c1ccc2c(c1)[nH]c1ccccc12 100009863 UJOBWOGCFQCDNV-UHFFFAOYSA-N 167.211 3.321 0 50 AGAA biogenic,in-vivo CC1=C(/C=C/[C@H](C)O)C(C)(C)CCC1 4661833 CNOPDZWOYFOHGN-AEZGRPFRSA-N 194.318 3.450 0 50 AGAA endogenous,in-man Cc1cc2ccccc2c(Cl)n1 16697546 RWAHYDUCMPRQOP-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro CC1=Nc2ccccc2NC(C)(C)C1 4824563 NOADPUWXDUIENJ-UHFFFAOYSA-N 188.274 3.373 0 50 AGAA in-vitro Fc1ccc(Cl)cc1C(F)F 77012047 CUIWMSBGEDMQLZ-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA in-vitro CC(C)(C)[Si](C)(C)c1cccs1 170025376 HDERSDBULDLBGI-UHFFFAOYSA-N 198.407 3.464 0 50 AGAA O=C1CCCCC[C@@H]1c1ccccc1 1639577 PVHNKILPLXXDDZ-GFCCVEGCSA-N 188.270 3.303 0 50 AGAA Oc1ccc(-c2ccc(F)cc2)cc1 329991 QSJNKJGPJVOGPK-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro CC(=O)O[C@@H](C)[C@H](C)C1CCCCC1 393429 CPCJYUWULOIYBI-UWVGGRQHSA-N 198.306 3.154 0 50 AGAA CC(C)CCCc1ccccn1 15781574 YIPLEGJBMJPCPJ-UHFFFAOYSA-N 163.264 3.060 0 50 AGAA CC(C)[C@@H]1CC[C@]2(C)CC[C@H](O)C=C12 71786917 QCSVWCBTSZGDSJ-GVXVVHGQSA-N 194.318 3.140 0 50 AGAA CC[C@H](C)[C@@H](C)CC 1699555 RNTWWGNZUXGTAX-YUMQZZPRSA-N 114.232 3.079 0 50 AGAA CC(C)(C)[C@]12CCC[C@@H]3[C@H]1[C@@H]32 257356098 FSYWZDJPEVRNPO-KJZNFTALSA-N 150.265 3.079 0 50 AGAA OCc1cc2ccc(Cl)cc2s1 29753844 VGQQRAFINZGCNU-UHFFFAOYSA-N 198.674 3.047 0 50 AGAA in-vitro C[C@@H]1CC[C@H]2[C@@H]1C(=O)CCC2(C)C 71786132 AVUXQDQHGOQGAS-WCABBAIRSA-N 180.291 3.038 0 50 AGAA CC1(C)[C@@H](O)CC[C@@]2(C)CC=CC[C@@H]12 25625213 XUUUMEITYRJSBU-GMXVVIOVSA-N 194.318 3.140 0 50 AGAA CC/C=C\CCCCCOC(C)=O 33839808 DFRXMRZQBMFKMI-PLNGDYQASA-N 184.279 3.076 0 50 AGAA Cc1cccc(C)c1Br 1846505 MYMYVYZLMUEVED-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA Clc1ccc2oc(Cl)nc2c1 14988042 JOXBFDPBVQGJOJ-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA in-vitro CCCSCc1ccccc1 36458808 VGOPSINYHITXEF-UHFFFAOYSA-N 166.289 3.330 0 50 AGAA CC(C)COc1cccc(Cl)c1 70233498 DKAFTANTEYYJES-UHFFFAOYSA-N 184.666 3.375 0 50 AGAA COc1cc(C(F)F)c(C)cc1C 263625433 ZYAUAQAMNZYZQI-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA C[C@@H]1CC(C)(C)c2ccc(F)c(N)c21 642885644 QOTDWFMDDNSHEJ-SSDOTTSWSA-N 193.265 3.193 0 50 AGAA Fc1cncc(F)c1C1CCCCC1 669380551 MZKDRCNRSQWODK-UHFFFAOYSA-N 197.228 3.408 0 50 AGAA CC(C)CSc1ccccc1 4794977 UQRLAGGSKUVKMJ-UHFFFAOYSA-N 166.289 3.435 0 50 AGAA CCc1cc(C)nc(-c2ccccc2)n1 170623795 INKMRJQMSZBLIE-UHFFFAOYSA-N 198.269 3.014 0 50 AGAA CCCCNCc1cccc(Cl)c1 2181869 GAAGRDXHAYEBJG-UHFFFAOYSA-N 197.709 3.230 0 50 AGAA in-vitro Fc1ccccc1CCC(F)(F)F 263620205 XKRVUZJSCBGRJO-UHFFFAOYSA-N 192.155 3.321 0 50 AGAA Fc1ccc2c(Cl)ccnc2c1F 36075570 JFSJHYFLFHBTQL-UHFFFAOYSA-N 199.587 3.166 0 50 AGAA in-vitro CC1(C)CC=C(Br)CC1 63363110 DHKVINDPKZRTAJ-UHFFFAOYSA-N 189.096 3.475 0 50 AGAA in-vitro c1csc(-c2cc(C3CC3)[nH]n2)c1 225521188 UEXDQWNVSBLQAW-UHFFFAOYSA-N 190.271 3.016 0 50 AGAA Cc1ccc(NCc2ccccc2)nc1 15781917 NNBVZLXTGKMYFW-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA CC(C)C1CCC(C(C)(C)O)CC1 16982906 YVJDFHXFDFYOME-UHFFFAOYSA-N 184.323 3.220 0 50 AGAA FC1=C(Br)CCCC1 71784991 IVMHXVVKTNVPOT-UHFFFAOYSA-N 179.032 3.136 0 50 AGAA CCC[C@@H](C)[C@H](O)c1ccccc1 5225365 AKMRXUUGAJOMFO-PWSUYJOCSA-N 178.275 3.156 0 50 AGAA FC(F)(F)C(F)(F)c1ccccc1 66329340 XYKZEZPREAUXDQ-UHFFFAOYSA-N 196.118 3.341 0 50 AGAA in-vitro CCCCOc1ncc(Cl)cc1C 261493459 BMSAFACXGOEKGN-UHFFFAOYSA-N 199.681 3.222 0 50 AGAA Cc1ccc(Cl)cc1Cl 388272 FUNUTBJJKQIVSY-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA in-vitro Cc1cccc(-c2cccc(O)c2)c1 16947001 XABKCKBNYAFHGB-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA FC(F)(F)c1cccc2[nH]ccc12 26894081 YTVBZSLUNRYKID-UHFFFAOYSA-N 185.148 3.187 0 50 AGAA in-vitro FC(F)(F)CSc1ccccc1 37628830 RIDGXQZZOXMNLI-UHFFFAOYSA-N 192.205 3.341 0 50 AGAA Cc1ccc(-c2ccccc2)cn1 13208845 JXNAIOCJWBJGFQ-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA Cc1cc(C)cc(C(F)(F)F)c1 65356623 VGOVHJVQCKHLTN-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA CC1[C@H]2CC3C[C@H]1CC(C)(C3)C2 100008163 MUQFEEYWQQZABK-ADZFYQEYSA-N 164.292 3.469 0 50 AGAA CC1(C)CCC=C(c2cncnc2)C1 725246291 TZRPRIVFTWJDGE-UHFFFAOYSA-N 188.274 3.070 0 50 AGAA CCCCCC(=O)Oc1ccccc1 2171956 SOOXQKVMQBCEGW-UHFFFAOYSA-N 192.258 3.172 0 50 AGAA CCOc1ccc(Cl)c(C)c1 59692321 HNTNIOOVEQSIGD-UHFFFAOYSA-N 170.639 3.047 0 50 AGAA Cc1c(F)cc(F)cc1C(F)F 263624553 RMYXTQGWJWXRKR-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA C[C@@H]1CC(C)(C)Nc2c(O)cccc21 1075998 HMBHFDWNPXCSFW-MRVPVSSYSA-N 191.274 3.090 0 50 AGAA in-vitro CSCc1ccc(CSC)cc1 393973 RXSOGQQIXHXMGS-UHFFFAOYSA-N 198.356 3.413 0 50 AGAA in-vitro CCC(CC)C[C@H]1CCCC[C@H]1O 1690308 DNPIKQAQDBSXHV-VXGBXAGGSA-N 184.323 3.364 0 50 AGAA in-vitro CCC[C@H]1CCC[C@H](CCC)N1 4955769 QCLNURWGDDEBFA-QWRGUYRKSA-N 169.312 3.097 0 50 AGAA O[C@@H]1C=CC23CCCCC12CCCC3 45028068 NFNBLBPJYAPMSI-PNESKVBLSA-N 192.302 3.038 0 50 AGAA CC1=CC=C(C(C)C)CC1 967593 YHQGMYUVUMAZJR-UHFFFAOYSA-N 136.238 3.309 0 50 AGAA endogenous,in-man O=Cc1ccc(C2CCCC2)s1 19087816 MKNMAERGHGGRSK-UHFFFAOYSA-N 180.272 3.218 0 50 AGAA in-vitro ClC1=C[C@@H]2[C@H]3C=C[C@@H](C=C/C=C/3)[C@@H]12 104279566 GQWKGKPBZQJYJG-OJBVPABPSA-N 190.673 3.283 0 50 AGAA CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 1850068 XHXUANMFYXWVNG-ADEWGFFLSA-N 198.306 3.010 0 50 AGAA endogenous,in-man COc1cc(C(C)C)ccc1C 1599255 YVLHTQPPMZOCOW-UHFFFAOYSA-N 164.248 3.127 0 50 AGAA biogenic Cc1cccc([C@H]2CCCCCN2)c1 3734909 NJQUNODHZTUWRZ-CYBMUJFWSA-N 189.302 3.200 0 50 AGAA in-vitro Clc1ccc(-c2ccccn2)cc1 15441416 WHXIEVDMCNQVOV-UHFFFAOYSA-N 189.645 3.402 0 50 AGAA in-vitro Cc1ccc(C)c([C@@H]2CCCCN2)c1 4234837 OYLNLSGRIMNJLO-ZDUSSCGKSA-N 189.302 3.118 0 50 AGAA in-vitro CC(C)(C)Sc1ccc(C=O)cc1 12336345 RRXBEPPOMHZDBO-UHFFFAOYSA-N 194.299 3.390 0 50 AGAA in-vitro Nc1cc(Cl)c(Cl)c(Cl)c1 391972 XOGYQVITULCUGU-UHFFFAOYSA-N 196.464 3.229 0 50 AGAA in-vitro C=C(C[C@@H](CC)CCCC)C(=O)O 5822057 FXTXRXXCMFFRTL-JTQLQIEISA-N 184.279 3.234 0 50 AGAA Fc1ccc(F)c2c(Cl)ccnc12 35731094 DZFRUXKPHJQFHH-UHFFFAOYSA-N 199.587 3.166 0 50 AGAA in-vitro CC(C)(C)Cc1nc2ccccc2[nH]1 572583 CVJIEBDNQRFHOR-UHFFFAOYSA-N 188.274 3.152 0 50 AGAA in-vitro Fc1ccc(-c2ccccn2)c(F)c1 21991817 SSABEFIRGJISFH-UHFFFAOYSA-N 191.180 3.027 0 50 AGAA in-vitro Cc1cc(Cl)ccc1OC(C)C 34965293 WTWVNXIDAJYLJQ-UHFFFAOYSA-N 184.666 3.436 0 50 AGAA CC(C)Oc1cc(Cl)ccc1F 98214283 SSPBUPYHTVNSEI-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA Cc1ccc2c(c1)C(=O)CC(C)(C)C2 213116741 GABQONIIPGMOBT-UHFFFAOYSA-N 188.270 3.150 0 50 AGAA CCCCCCc1ccc(NN)cc1 1529090 HKEKJKIKMWCCDN-UHFFFAOYSA-N 192.306 3.095 0 50 AGAA in-vitro C=Cc1cccc2ccccc12 1845648 IGGDKDTUCAWDAN-UHFFFAOYSA-N 154.212 3.483 0 50 AGAA in-vitro CC1CCC(C)(C)CC1 2034554 UIWORXHEVNIOJG-UHFFFAOYSA-N 126.243 3.223 0 50 AGAA CO[C@@H]1C[C@]23C=CC=C[C@]12CCCC3 44607950 MWEFSHBAUPYIQH-UPJWGTAASA-N 190.286 3.078 0 50 AGAA Fc1c(Cl)cccc1C1CC1 669380878 RGLGZUNUSHLHTL-UHFFFAOYSA-N 170.614 3.357 0 50 AGAA CC1=CC(C)(C)C(C)=C1C 59683042 ICWJGNMBERNILD-UHFFFAOYSA-N 136.238 3.309 0 50 AGAA in-vitro c1cc2c3c(cccc3c1)[C@@H]1C[C@H]21 71785825 VRPZRMSTOQJTRU-TXEJJXNPSA-N 166.223 3.424 0 50 AGAA CC(=C(O)O)[C@H](C)[Si](C)(C)C 169954723 MRAGUVYKESDDIC-ZETCQYMHSA-N 174.316 3.062 0 50 AGAA Oc1cccc(Oc2ccccc2)c1 261807 HBUCPZGYBSEEHF-UHFFFAOYSA-N 186.210 3.185 0 50 AGAA biogenic,in-vitro c1cc(-c2ccsc2)cs1 334271 IAAQEGBHNXAHBF-UHFFFAOYSA-N 166.270 3.477 0 50 AGAA in-vitro C1=C(c2ccccc2)[C@H]2CC[C@H]1C2 100994467 DCTWYHZXQCNXSL-JQWIXIFHSA-N 170.255 3.500 0 50 AGAA CCC(=O)Nc1ccc2ccccc2c1 361771 ANSXPRRSRBMNGN-UHFFFAOYSA-N 199.253 3.188 0 50 AGAA Cc1ccc(-c2cccc(CO)c2)cc1 1258069 UPANSIDQWGNVBX-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CC(C)CCc1ccccc1 1691036 XNXIYYFOYIUJIW-UHFFFAOYSA-N 148.249 3.275 0 50 AGAA in-vitro Fc1ccc2ccsc2c1 39088499 IAWIFBMBSZRKGZ-UHFFFAOYSA-N 152.193 3.040 0 50 AGAA in-vitro CCCOc1cccc(C)c1C 90449106 OXVZEOYNXOZOFP-UHFFFAOYSA-N 164.248 3.092 0 50 AGAA C1CC[C@@H]2[C@H](C1)O[C@H]1CCCC[C@H]12 196622782 XTDNMGZRUWMVLT-BJDJZHNGSA-N 180.291 3.134 0 50 AGAA in-vitro Fc1cc(S)c(Cl)c(Cl)c1 238614085 SSUBBMSNQVKJAM-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA Cc1cc(F)cc(C(F)F)c1F 263623054 DGSLEZMDOHNEDU-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Sc1cc(Cl)ccc1Cl 152966 QIULLHZMZMGGFH-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA O=Cc1ccc(-c2cccs2)s1 158797 FYBWRAXKYXTOQC-UHFFFAOYSA-N 194.280 3.289 0 50 AGAA in-vitro OCc1sc2ccccc2c1Cl 339138 CPGKUHFGNJQXKY-UHFFFAOYSA-N 198.674 3.047 0 50 AGAA in-vitro CCc1cccnc1-c1ccccc1 33608789 LAQPYTPYLZTORG-UHFFFAOYSA-N 183.254 3.311 0 50 AGAA C[Si](C)(C)[C@@H]1C=CCCC1 169827645 FCACYTOEWPLUEG-SECBINFHSA-N 154.329 3.435 0 50 AGAA C[C@@H](N)c1ccc(Cl)c(Cl)c1 295697 UJUFOUVXOUYYRG-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA in-vitro CC(=O)c1ccc(C)c2ccccc12 1724752 BKGIZYOJHJKFJP-UHFFFAOYSA-N 184.238 3.351 0 50 AGAA in-vitro CCC(CC)[C@@H](N)c1ccccc1 19414222 SVTUEYIAFUBWHQ-GFCCVEGCSA-N 177.291 3.123 0 50 AGAA in-vitro C1=C[C@H]2c3ccccc3[C@H]1[C@H]1C=C[C@H]21 100969517 XPUFPFFAQIJKNL-IGQOVBAYSA-N 180.250 3.239 0 50 AGAA CC[C@H](C)c1ccc(C(C)=O)cc1 1456721 WSUFWNZZLUXQOY-VIFPVBQESA-N 176.259 3.403 0 50 AGAA CCCCCC1CCC(O)CC1 1673952 VHWGPISIUNUREA-UHFFFAOYSA-N 170.296 3.118 0 50 AGAA in-vitro FC(F)(F)c1ccc(Cl)cc1 1706164 QULYNCCPRWKEMF-UHFFFAOYSA-N 180.556 3.359 0 50 AGAA in-vitro CC(C)(C)C(=N)C(C)(C)C 24718443 VCMKYJMEMATQPE-UHFFFAOYSA-N 141.258 3.098 0 50 AGAA in-vitro ClC1=C[C@H]2O[C@@H](C1)c1ccccc12 45028162 NNPPALXGPICMTJ-MNOVXSKESA-N 192.645 3.325 0 50 AGAA C=CC1=CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 216514256 HAYHGKDKATXAHC-NNYUYHANSA-N 160.260 3.165 0 50 AGAA Cc1cccc(-c2ccc(CO)cc2)c1 1258567 AWWJGVBHUYQLEJ-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CC(C)(N)c1cccc2ccccc12 11885308 MCHJENPCEHYZQU-UHFFFAOYSA-N 185.270 3.034 0 50 AGAA in-vitro Fc1cccc2sccc12 39088481 AOIWFWNSLJDPSZ-UHFFFAOYSA-N 152.193 3.040 0 50 AGAA CC(=O)c1cc(Cl)sc1Cl 154523 GYFDNIRENHZKGR-UHFFFAOYSA-N 195.070 3.258 0 50 AGAA in-vitro CC(C)CC(C)(C)C 1671132 NHTMVDHEPJAVLT-UHFFFAOYSA-N 114.232 3.079 0 50 AGAA in-vitro COC(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 196362642 LVSSYRUZFPSLMU-ZJUUUORDSA-N 198.306 3.012 0 50 AGAA COc1ccc(Cl)c(Cl)c1 2008443 VISJRVXHPNMYRH-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA CCCCCOc1ccccc1 2038953 HPUOAJPGWQQRNT-UHFFFAOYSA-N 164.248 3.256 0 50 AGAA Oc1ccc2c(c1)[nH]c1ccccc12 2132858 GWPGDZPXOZATKL-UHFFFAOYSA-N 183.210 3.027 0 50 AGAA biogenic FC(F)=C[C@H]1C[C@@H]2CC[C@@H]1C2 100016841 KLUUNJKFMSNFBP-BWZBUEFSSA-N 158.191 3.203 0 50 AGAA Cc1c(C=O)cccc1-c1ccccc1 43502292 IFMFMTSKMLYKOB-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro Cc1cc(C)c2c(c1)C(C)(C)CCN2 213126567 IGSXYGXEXUAWFH-UHFFFAOYSA-N 189.302 3.397 0 50 AGAA CCCCCc1ccc(C)nc1 15781578 BENBFJNTAAQSOG-UHFFFAOYSA-N 163.264 3.123 0 50 AGAA Cc1c(F)cccc1C(F)(F)F 66329350 YUCGIKTVAIPINQ-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro Clc1cccc(C2CC2)c1 79006896 DMNVVDKAAZRUGR-UHFFFAOYSA-N 152.624 3.217 0 50 AGAA S=c1[nH]c2cc(Cl)ccc2o1 349058 BOBIZYYFYLLRAH-UHFFFAOYSA-N 185.635 3.144 0 50 AGAA in-vitro FC(F)(F)c1ccccc1Cl 1706162 DGRVQOKCSKDWIH-UHFFFAOYSA-N 180.556 3.359 0 50 AGAA CC1=[C]C(C)(C)C(C)=C1C 605659568 SBEXVROZRIBKPZ-UHFFFAOYSA-N 135.230 3.112 0 50 AGAA CC(C)CNCc1ccc(Cl)cc1 5817288 HJCJKLVHXIFTPN-UHFFFAOYSA-N 197.709 3.086 0 50 AGAA C1Cc2c3c(c4c(c2C1)CCC4)CCC3 1643356 KVUKOIJTLDNDDB-UHFFFAOYSA-N 198.309 3.153 0 50 AGAA Cc1ccc(C)c([C@H]2CCCCN2)c1 4234838 OYLNLSGRIMNJLO-CYBMUJFWSA-N 189.302 3.118 0 50 AGAA in-vitro CSc1nc2ccc(Cl)cc2o1 34925156 URXIJEWVHCFAHG-UHFFFAOYSA-N 199.662 3.203 0 50 AGAA CC(C)(C)c1cc2ccccc2[nH]1 1519058 WVPGIDWFLXGCLA-UHFFFAOYSA-N 173.259 3.465 0 50 AGAA in-vitro CC(C)[C@@]1(C)C=CC=CC(C)(C)C1=O 45028038 OSYWVNIACHVUEX-CYBMUJFWSA-N 192.302 3.370 0 50 AGAA C[C@@H]1C[C@H]([C@@H](C)C(=O)O)CC(C)(C)C1 86717665 ZCSAMXOOLFQIQH-BBBLOLIVSA-N 198.306 3.170 0 50 AGAA Cc1cccc(-c2cccc(C=O)c2)c1 1260121 KAGSXBNQBKIILK-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA FC(F)(F)C1(c2ccccc2)CC1 63148495 RBZAHILDWCBKFX-UHFFFAOYSA-N 186.176 3.281 0 50 AGAA in-vitro CC(C)Oc1ccc(Cl)c(F)c1 91675940 BEQDPNHNBFWVGA-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA c1ccc2c(CNC3CC3)cccc2c1 13942724 ZWWHJEKFNUUAGZ-UHFFFAOYSA-N 197.281 3.092 0 50 AGAA Cc1cc(-c2ccccc2)ccn1 14983242 CRWNQZTZTZWPOF-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro CCc1ccccc1-n1cccc1 1519666 HUNMGGBMSVCATH-UHFFFAOYSA-N 171.243 3.040 0 50 AGAA Oc1ccc2ccc3c(c2c1)CCC3 43214928 GRUVVAOCXFJTIT-UHFFFAOYSA-N 184.238 3.034 0 50 AGAA CC1=C[C@@H](C)[C@H]2CO[C@@H](C(C)C)[C@H]1C2 248190714 KWFNXHGFKQKQNM-XEZLXBQYSA-N 194.318 3.260 0 50 AGAA COc1c(C)cc(C(F)F)cc1C 263625140 XCYMXNQWNHDJTE-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA COc1c(Cl)cccc1Cl 388367 KZLMCDNAVVJKPX-UHFFFAOYSA-N 177.030 3.002 0 50 AGAA C[C@@H](Nc1ccccc1)c1ccccn1 798240 OTQPFEBBTYKNCP-LLVKDONJSA-N 198.269 3.255 0 50 AGAA Cc1cc(C)cc(NCC(C)C)c1 19952618 NWSIZODEBGAOCT-UHFFFAOYSA-N 177.291 3.371 0 50 AGAA Fc1cccc2ccc(Cl)nc12 65337467 CSPMWYOOKWBXRI-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro Sc1ccc2c3c(cccc13)CC2 166924327 YLFBIVKXDPPRAE-UHFFFAOYSA-N 186.279 3.227 0 50 AGAA in-vitro Cc1ccc2ccc(Cl)cc2n1 156876 WQZQFYRSYLXBGP-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA C[C@H]1CCC[C@H]2[C@@H](C)[C@]12C 101138118 SDBSKZZVLNEBJW-JXUBOQSCSA-N 138.254 3.079 0 50 AGAA O=C1CCCc2ccc3ccccc3c21 1037160 HQVRULPLURPAJY-UHFFFAOYSA-N 196.249 3.359 0 50 AGAA in-vitro O=Cc1c[nH]c2c1ccc1ccccc12 1504181 NYIGHGXJJVOYCQ-UHFFFAOYSA-N 195.221 3.134 0 50 AGAA O=C1CCCCCCCCC1 1575724 SXOZDDAFVJANJP-UHFFFAOYSA-N 154.253 3.080 0 50 AGAA in-vitro CC(C)c1ccc([C@@H](O)C2CC2)cc1 1635556 HNDQBKBGKHSREF-CYBMUJFWSA-N 190.286 3.253 0 50 AGAA in-vitro CC[Si](C)(C)N[Si](C)(C)CC 170162299 MHRNQQUEUYMEEH-UHFFFAOYSA-N 189.451 3.026 0 50 AGAA Br/C=C/c1ccsc1 141358823 XPRYGQJLVWEVSR-HNQUOIGGSA-N 189.077 3.114 0 50 AGAA Oc1cccc(-c2ccccc2)c1 1758852 UBXYXCRCOKCZIT-UHFFFAOYSA-N 170.211 3.059 0 50 AGAA in-vitro Cc1ccc2c(Cl)cccc2n1 3880898 VNFYMAPAENTMMO-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro C/C=C(C)/C=C\C=C(C)C 77045806 GQVMHMFBVWSSPF-LTFLHPNNSA-N 136.238 3.475 0 50 AGAA O=C(O)c1ccc(-c2ccccc2)cc1 157472 NNJMFJSKMRYHSR-UHFFFAOYSA-N 198.221 3.052 0 50 AGAA in-vitro Cc1cc(-c2cccc(O)c2)cs1 156623341 JMPWAHWYJVZELF-UHFFFAOYSA-N 190.267 3.429 0 50 AGAA Fc1cc(Cl)cc2cnccc12 240540864 GPUPMNNRVSRBCP-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA CC(C)(C)Sc1ccccc1C=O 159389 KQQXCBJAELTJRT-UHFFFAOYSA-N 194.299 3.390 0 50 AGAA C[C@H](N)c1ccc(Cl)c(Cl)c1 295692 UJUFOUVXOUYYRG-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro Cc1cc2c(Cl)nccc2s1 35269826 JMWVYCBWLOCZAB-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro CC[C@H](C)CN[C@H]1CCCC[C@H]1C 238850676 CMHJODCOLJHWPV-TUAOUCFPSA-N 183.339 3.201 0 50 AGAA C[C@@H](O)c1ccc(Cl)cc1Cl 394859 KWZDYNBHZMQRLS-RXMQYKEDSA-N 191.057 3.047 0 50 AGAA in-vitro Oc1c(Cl)cccc1C(F)(F)F 2568248 GIBYEQRMTYSGII-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro Cc1cc(-c2ccccn2)c(C)s1 252498792 RLFUKNDOJGTAEM-UHFFFAOYSA-N 189.283 3.427 0 50 AGAA Cc1ccc(Cl)c(O)c1Cl 5781226 SXHLRMKATYCFRY-UHFFFAOYSA-N 177.030 3.007 0 50 AGAA in-vitro C1=C[C@H]2CCCc3cccc1c32 72232204 FTHSEFQUTAMMGF-LLVKDONJSA-N 156.228 3.133 0 50 AGAA CCOc1ccc2ccccc2c1 1591842 GUMOJENFFHZAFP-UHFFFAOYSA-N 172.227 3.239 0 50 AGAA endogenous,in-man Cc1ccc(O)c(Cc2ccccc2)c1 1689954 WGIJGSLQJSMKAH-UHFFFAOYSA-N 198.265 3.291 0 50 AGAA Nc1ccccc1-c1cccc(F)c1 2574096 FJACHRXXIHYHRZ-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro Cc1cccc(-c2ccc(C=O)cc2)c1 4204288 LUJIYJCRJKYCRK-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA C[C@@H]1CN[C@@H](C2CCCCC2)[C@@H](C)C1 306762433 XXFHKYGRXROBSF-GMXVVIOVSA-N 195.350 3.201 0 50 AGAA c1ccc(-c2ccsc2)cc1 967487 ZDQZVKVIYAPRON-UHFFFAOYSA-N 160.241 3.415 0 50 AGAA in-vitro Clc1cccc(-c2cscn2)c1 1520193 KFPWVAITWYKXDQ-UHFFFAOYSA-N 195.674 3.464 0 50 AGAA in-vitro CCCCCC(=O)c1ccccc1 1586774 MAHPVQDVMLWUAG-UHFFFAOYSA-N 176.259 3.450 0 50 AGAA CC(C)=Cc1ccccc1 1635618 BTOVVHWKPVSLBI-UHFFFAOYSA-N 132.206 3.110 0 50 AGAA in-vitro CCCC[C@@](CC)(CO)CCC 1736705 GPMZMENGTUFHPF-NSHDSACASA-N 172.312 3.365 0 50 AGAA in-vitro Fc1ccccc1Cc1ccccc1 1654254 YWWVDXKZLGXVHT-UHFFFAOYSA-N 186.229 3.417 0 50 AGAA in-vitro CO[C@](C)(c1ccccc1)C(C)C 2170659 HZULKFOJQLBWMA-LBPRGKRZSA-N 178.275 3.204 0 50 AGAA CCCOc1cccc(OCCC)c1 2522809 UTFRNSPYRPYKDV-UHFFFAOYSA-N 194.274 3.264 0 50 AGAA in-vitro CC1(C)C(=O)CC[C@]2(C)CCCC=C12 3121791 GRCMSFFGWKAZLY-ZDUSSCGKSA-N 192.302 3.492 0 50 AGAA Fc1cccc2nc(Cl)sc12 36372670 GQPCQNLKLWGDIX-UHFFFAOYSA-N 187.626 3.089 0 50 AGAA in-vitro C1=C[C@]23CCCC[C@]2(C=C1)OCCC3 101082414 KZWXZXRYXARECB-OLZOCXBDSA-N 190.286 3.222 0 50 AGAA C[C@H]1CC[C@H]2C[C@H]1SC2(C)C 100007130 FAXNZPOZWCWYBD-XHNCKOQMSA-N 170.321 3.317 0 50 AGAA endogenous,in-man C[C@@H]1CCCN(C)[C@H]1c1ccccc1 261361571 ZSHRGPXLYZNBCR-DGCLKSJQSA-N 189.302 3.089 0 50 AGAA Cc1ccc2c(c1N)[C@H](C)CC2(C)C 642885404 IIEIGAAGDYRFBI-SECBINFHSA-N 189.302 3.362 0 50 AGAA Oc1ccc(-c2cccs2)cc1 16945870 RUZWJMSQCFYNAM-UHFFFAOYSA-N 176.240 3.121 0 50 AGAA c1cnc2[nH]c(C3CCCC3)cc2c1 91690295 QKUZZMQAOURDTJ-UHFFFAOYSA-N 186.258 3.221 0 50 AGAA O=C1c2ccccc2-c2ccc(F)cc21 404415 CNCFLCLXJBPMIR-UHFFFAOYSA-N 198.196 3.037 0 50 AGAA in-vitro C1=CC[C@]23CCC[C@]2(C1)CSC3 101036886 LOTMVFSZIURONM-GHMZBOCLSA-N 180.316 3.240 0 50 AGAA CC(=O)c1ccc(C(C)C)cc1 1648505 PDLCCNYKIIUWHA-UHFFFAOYSA-N 162.232 3.013 0 50 AGAA endogenous,in-man CCCSc1ccccc1 1704961 NWYDLOBJQIJDGH-UHFFFAOYSA-N 152.262 3.189 0 50 AGAA CCCNCc1ccc(Cl)c(C)c1 125464806 ZTKKLLRMOSTDQI-UHFFFAOYSA-N 197.709 3.148 0 50 AGAA CCCCCCN1CCC(C)CC1 2171750 JFTNESUGLJGDJP-UHFFFAOYSA-N 183.339 3.299 0 50 AGAA CCNc1ccc(Cl)cc1C 20095206 DCDBOBJSOGTFTF-UHFFFAOYSA-N 169.655 3.080 0 50 AGAA FC(F)(F)[C@H]1C[C@@H]1c1ccccc1 95628905 QIPWAYGGNPOMGQ-BDAKNGLRSA-N 186.176 3.352 0 50 AGAA Cc1cc(Cl)c(C)cc1F 98179802 KTUHDTYUAHHMHU-UHFFFAOYSA-N 158.603 3.096 0 50 AGAA Cc1c(F)cc(C(F)(F)F)cc1F 169795576 FJMMRXAZCRYJET-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA CCCOc1cccc(Cl)c1F 261493950 MNOSCERLMAHLRO-UHFFFAOYSA-N 188.629 3.268 0 50 AGAA CCOc1cc(C)cc(Cl)c1 261494386 WIPXKIWMAGWXJZ-UHFFFAOYSA-N 170.639 3.047 0 50 AGAA C/C=C/C[C@@H](C)c1ccccn1 714523325 ZFZMWEBEOFVNJL-HMDXOVGESA-N 161.248 3.151 0 50 AGAA Cc1nc2ccc(Cl)cc2s1 39647 DGMXMWBHUAEUQK-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro CC1SC(C)SC(C)S1 398630 XQVYLDFSPBXACS-UHFFFAOYSA-N 180.363 3.238 0 50 AGAA endogenous,in-man CC(=O)OC/C=C(\C)CCC=C(C)C 1531610 HIGQPQRQIQDZMP-DHZHZOJOSA-N 196.290 3.242 0 50 AGAA biogenic,in-vitro Cc1ccccc1C(=O)C(C)(C)C 2165394 AWNJETOROKEWCH-UHFFFAOYSA-N 176.259 3.224 0 50 AGAA in-vitro Cc1cc(Cl)nc2ccc(F)cc12 333000 NWUZTEJFFHETQP-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro Cc1ccccc1-c1cccc(C=O)c1 1256703 WVNBJBQNNBVFGV-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro c1ccc(-c2cnc3ccccn23)cc1 13284709 AFWDAKKJDBULCR-UHFFFAOYSA-N 194.237 3.001 0 50 AGAA in-vitro Cc1cnc(OCC(C)C)c(Cl)c1 220574366 MCYVJCXSQTXBJO-UHFFFAOYSA-N 199.681 3.078 0 50 AGAA Nc1cccc([C@H]2CCC23CCC3)c1 1875350059 ZBQONOFXSFGJAM-GFCCVEGCSA-N 187.286 3.317 0 50 AGAA CSc1ccc(C)c(C)c1 2511084 ICBFAPOIXKAENG-UHFFFAOYSA-N 152.262 3.025 0 50 AGAA in-vitro CC[C@](C)(c1ccccc1)C(C)(C)O 3137141 VGONHHOAVOUWPA-CYBMUJFWSA-N 192.302 3.125 0 50 AGAA CCCCCC[C@]1(C)CCC(=O)O1 5053120 ALWUKGXLBSQSMA-LLVKDONJSA-N 184.279 3.053 0 50 AGAA endogenous,in-man CC[C@@](C)(c1ccccc1)C(C)(C)O 3137140 VGONHHOAVOUWPA-ZDUSSCGKSA-N 192.302 3.125 0 50 AGAA Oc1ccc(C(F)(F)F)cc1Cl 2584282 YNWKEXMSQQUMEL-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro CCCn1c(=S)[nH]c2ccccc21 4059285 XAFRACXOYNCLMP-UHFFFAOYSA-N 192.287 3.109 0 50 AGAA in-vitro CC(C)Sc1ccc(Cl)cn1 78431838 YPZBEDBRCPUENS-UHFFFAOYSA-N 187.695 3.236 0 50 AGAA CC(C)n1c(=S)[nH]c2ccccc21 17957779 BIYKMLUIQQIMGB-UHFFFAOYSA-N 192.287 3.280 0 50 AGAA in-vitro O=C1CCCC[C@H]1C1CCCCC1 1589884 UOBQDYFTAJKQAL-NSHDSACASA-N 180.291 3.326 0 50 AGAA CC[C@H](C)NCc1ccc(Cl)cc1 5907920 DZPDICODYXMPSW-VIFPVBQESA-N 197.709 3.228 0 50 AGAA C/C=C(C)/C=C/C=C(C)C 1599076 GQVMHMFBVWSSPF-SOYUKNQTSA-N 136.238 3.475 0 50 AGAA biogenic,in-vitro Cc1c(C)c(C)c(C=O)c(C)c1C 1643306 RWOZGGOKRKSHKN-UHFFFAOYSA-N 176.259 3.041 0 50 AGAA in-vitro O=C1CCCCCCCCCC1 1627057 UPOSSYJVWXLPTA-UHFFFAOYSA-N 168.280 3.470 0 50 AGAA Cc1ccc2[nH]c3c(c2c1)CCCC3 1043220 BMBRPEXJJPILQP-UHFFFAOYSA-N 185.270 3.355 0 50 AGAA Cc1cc(C)c(C)c(C)c1C 1577075 BEZDDPMMPIDMGJ-UHFFFAOYSA-N 148.249 3.229 0 50 AGAA in-vitro Oc1ccccc1C1CCCCC1 1693272 MVRPPTGLVPEMPI-UHFFFAOYSA-N 176.259 3.440 0 50 AGAA in-vitro C[C@H]1CCC[C@H](NC2CCCC2)C1 19093836 ZAYHAPKVIWMDAG-JQWIXIFHSA-N 181.323 3.097 0 50 AGAA in-vitro CC(C)(C)c1ccc(F)cc1 65337258 ISXPXFQBHNIYCU-UHFFFAOYSA-N 152.212 3.123 0 50 AGAA in-vitro CCCCCC[C@@H]1CCCCCN1 3734875 HYDFJTYHEKAYBT-GFCCVEGCSA-N 183.339 3.489 0 50 AGAA in-vitro Cc1cccc(-c2ccccc2C=O)c1 1257397 OTYFSYHNGKILGT-UHFFFAOYSA-N 196.249 3.475 0 50 AGAA in-vitro COc1ccccc1-c1ccccc1 1577178 NLWCWEGVNJVLAX-UHFFFAOYSA-N 184.238 3.362 0 50 AGAA CC1[C@@H](C)CCC[C@@H]1C 2034550 DQTVJLHNWPRPPH-YUMQZZPRSA-N 126.243 3.079 0 50 AGAA CCCNCc1ccc(C(C)C)cc1 7262374 VVGSVYBBIVQOMK-UHFFFAOYSA-N 191.318 3.310 0 50 AGAA in-vitro Cc1cccc2c1S[C@H](C)CC2=O 37665866 CVEUXQJOLACEEO-MRVPVSSYSA-N 192.283 3.062 0 50 AGAA CCCCOc1cc(F)c(C)cc1O 261494463 YFCNVWUPOZLYNJ-UHFFFAOYSA-N 198.237 3.019 0 50 AGAA Cc1ccc(SC(C)C)cc1 6071052 LXDBBXHXMUZFBP-UHFFFAOYSA-N 166.289 3.496 0 50 AGAA FC(F)(F)c1cnc2ccccc2c1 16677989 GNURDPNECHIYFK-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA Cc1cc(Cl)cc(OC(C)C)c1 238208447 HSYUBHNOSSWSPF-UHFFFAOYSA-N 184.666 3.436 0 50 AGAA CCC[C@H]1CCCC[C@@H]1OCC 45027862 NXNDAIVXGFTJFH-QWRGUYRKSA-N 170.296 3.382 0 50 AGAA O=C1CCCCC12CCCCC2 2566242 ISUXBNXLVOPNBA-UHFFFAOYSA-N 166.264 3.080 0 50 AGAA in-vitro COc1ccc([C@@H]2C=CCC2)cc1 3135536 XKJNTXNJAJCZGC-SNVBAGLBSA-N 174.243 3.129 0 50 AGAA C/C=C\Sc1ccccc1 4973150 QAKDINZUNLASCF-WAPJZHGLSA-N 150.246 3.312 0 50 AGAA C1=CC[C@]23C=C[C@]2(C1)C[C@@H]1C[C@@H]1C3 104294250 QSNBNABVKXWMBV-YVECIDJPSA-N 172.271 3.309 0 50 AGAA CC(=O)OC/C=C(/C)CCC=C(C)C 4528568 HIGQPQRQIQDZMP-FLIBITNWSA-N 196.290 3.242 0 50 AGAA endogenous,in-man CC(C)(C)c1ccc(S)cc1 19850667 GNXBFFHXJDZGEK-UHFFFAOYSA-N 166.289 3.273 0 50 AGAA in-vitro C/C=C/C=C/CCCCCCCO 2132437 CSWBSLXBXRFNST-MQQKCMAXSA-N 182.307 3.452 0 50 AGAA biogenic CC1=C[C@H]2[C@H]3C[C@@H](C=C3C)[C@H]2C1 104829626 IYQYZZHQSZMZIG-KXNHARMFSA-N 160.260 3.165 0 50 AGAA in-vitro Cc1cc(-c2ccc(Cl)cc2)n[nH]1 999055 UEOSSIMPKPNOEJ-UHFFFAOYSA-N 192.649 3.039 0 50 AGAA COc1cccc(-c2ccccc2)c1 1556247 KQMIWCAOEFUBQK-UHFFFAOYSA-N 184.238 3.362 0 50 AGAA in-vitro CCNc1cccc(Cl)c1Cl 20245785 BJHDRDSESRROKS-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro CC(=O)c1c(C)cc(Cl)cc1C 118771536 YTPYRGOFBLEEBD-UHFFFAOYSA-N 182.650 3.159 0 50 AGAA Clc1ccccc1-n1cccc1 1519665 YNSZCXYIEIKMGI-UHFFFAOYSA-N 177.634 3.131 0 50 AGAA in-vitro C[C@@H]1CCC[C@@]2(C)CCCC[C@]12O 3870303 JLPUXFOGCDVKGO-UTUOFQBUSA-N 182.307 3.118 0 50 AGAA endogenous,in-man Fc1cc(C(F)F)cc(F)c1F 112731935 XTNCNVRMQOSBRM-UHFFFAOYSA-N 182.091 3.042 0 50 AGAA C1=CC2(CC2)[C@@H]2[C@@H]1[C@H]1[C@H]3C[C@@H]3[C@H]2C12CC2 245255050 FAKMKFOVSMUNOO-MCDVFOBDSA-N 198.309 3.245 0 50 AGAA CCC(=O)[C@H](CC)c1ccccc1 1693227 QYLKEKKESJKLTD-LLVKDONJSA-N 176.259 3.159 0 50 AGAA Cc1cc(F)ccc1C(F)(F)F 2540330 XBUKSKTZQURUDT-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro C[Si](C)(C)Cc1ccccc1 169746301 MRIWRLGWLMRJIW-UHFFFAOYSA-N 164.324 3.107 0 50 AGAA in-vitro FC(F)(F)c1cccc2cccnc12 12359480 AJXUSUNIYLSPER-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA in-vitro Clc1ccc2[nH]ccc2c1Cl 34291471 MUWQPYPTCAUUGM-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA in-vitro O=C1CC23CC=CCC2(CC=CC3)C1 45027971 GXTKZQDHMABDNF-UHFFFAOYSA-N 188.270 3.022 0 50 AGAA [C-]#[N+]c1ccc(Cl)cc1F 100000330 FJCNKXISAICRIT-UHFFFAOYSA-N 155.559 3.030 0 50 AGAA in-vitro C=CC1=CC[C@H]2C[C@H]1C2(C)C 100205305 HSBGCCSTQMHQPR-VHSXEESVSA-N 148.249 3.165 0 50 AGAA C[Si](C)(C)[C@@H]1[C@H]2CCC[C@H]21 247550800 VYHRTWSRYQTMSL-BRPSZJMVSA-N 154.329 3.125 0 50 AGAA C=CC1=CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 257356254 HAYHGKDKATXAHC-YFKTTZPYSA-N 160.260 3.165 0 50 AGAA CC(=O)c1cccc(Cl)c1Cl 167100 KMABBMYSEVZARZ-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA in-vitro CC(C)(C)C1CCC(CC(=O)O)CC1 395697 UEERPCZVXPLDMN-UHFFFAOYSA-N 198.306 3.314 0 50 AGAA in-vitro Cc1cccc(-c2ccc(O)cc2)c1 1236438 DMTSNKPXUWEOBB-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro CC1CCC(NC2CCCC2)CC1 19093844 YPJRNALUOUDJDU-UHFFFAOYSA-N 181.323 3.097 0 50 AGAA CC[C@@H](C)CC(C)C 71251219 HDGQICNBXPAKLR-MRVPVSSYSA-N 114.232 3.079 0 50 AGAA in-vitro CCc1cccc([C@@H](C)CC)c1N 2165082 ZZWRNKKMYDEAIK-VIFPVBQESA-N 177.291 3.345 0 50 AGAA O=C1CC[C@@]23CC=CC[C@@]12CCCC3 45028078 DKWQTWDNXXYPTM-QWHCGFSZSA-N 190.286 3.246 0 50 AGAA BrC1=C2CCC[C@H]2CC1 71786106 FNCMNVJZDPKOOJ-LURJTMIESA-N 187.080 3.229 0 50 AGAA C1=C[C@@H]2OC=C(c3ccccc3)C[C@H]2C1 209017403 RUJHHOZSXPIJFP-OCCSQVGLSA-N 198.265 3.393 0 50 AGAA CCc1cc(C)c(C)cc1C 2017479 IYFUQKGDILUVJG-UHFFFAOYSA-N 148.249 3.174 0 50 AGAA in-vitro Cc1ccc(C(C)C)c(S)c1 71773695 NQRDWRPSYDFYNE-UHFFFAOYSA-N 166.289 3.407 0 50 AGAA COc1ccc(Nc2ccccc2)cc1 16978792 OBHGSIGHEBGGFS-UHFFFAOYSA-N 199.253 3.439 0 50 AGAA in-vitro Cc1cc(N=O)cc(C(C)(C)C)c1O 19893276 OWQGDXJYRASCMS-UHFFFAOYSA-N 193.246 3.396 0 50 AGAA Cc1sccc1-c1cccc(O)c1 198841226 RLRTWNMSLKVXPY-UHFFFAOYSA-N 190.267 3.429 0 50 AGAA C[C@H]1CCC[C@@H](C2CCCCC2)N1 235663898 JUDUAKFAPNPHOX-JQWIXIFHSA-N 181.323 3.097 0 50 AGAA CNc1ccc(Cl)cc1Cl 167055 DDBLVMDBBKQXTA-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA in-vitro C[C@H]1CC[C@H]2C[C@@H]1SC2(C)C 6037750 FAXNZPOZWCWYBD-CIUDSAMLSA-N 170.321 3.317 0 50 AGAA endogenous,in-man Cc1ccc(NCc2cccnc2)cc1 12341246 BBZDHSKNNFBFKH-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA CCNc1cc(Cl)ccc1Cl 19772221 CENDNMFHRRPMJG-UHFFFAOYSA-N 190.073 3.425 0 50 AGAA in-vitro CNc1ccccc1C(C)(C)C 32006248 DHQJBOWJBHNPIF-UHFFFAOYSA-N 163.264 3.026 0 50 AGAA Cc1cc(C=O)c(Cl)cc1Cl 36532801 FUZMBIPHAGPZEY-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA C=COCCCCCC(C)C 1655748 SHHYVKSJGBTTLX-UHFFFAOYSA-N 156.269 3.363 0 50 AGAA CCCCOc1ccc(C(C)=O)cc1 1586816 YYLCJWIQUFHYMY-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA in-vitro Fc1c(Cl)ccc2cccnc12 38537401 LAJPQDMKHLGGQH-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro CCCC(=O)c1sccc1C 395099 WTBDSHNPFLPAET-UHFFFAOYSA-N 168.261 3.039 0 50 AGAA in-vitro O=Cc1cccc(Oc2ccccc2)c1 164537 MRLGCTNJRREZHZ-UHFFFAOYSA-N 198.221 3.291 0 50 AGAA in-vitro c1ccc(-c2ccccc2)cc1 968250 ZUOUZKKEUPVFJK-UHFFFAOYSA-N 154.212 3.354 0 50 AGAA endogenous,in-man CC[C@@H]1CCC[C@@H](C)C1 2034451 UDDVMPHNQKRNNS-RKDXNWHRSA-N 126.243 3.223 0 50 AGAA in-vitro COc1cc2c(c3ccccc13)C=CC2 3051840 MAMAZPJDAVXLGQ-UHFFFAOYSA-N 196.249 3.418 0 50 AGAA Oc1ccc(-c2ccsc2)cc1 6863403 OSVHLBAYRTYKBI-UHFFFAOYSA-N 176.240 3.121 0 50 AGAA in-vitro Cc1ccccc1CC(F)(F)F 63361096 METWOZJZQQFALO-UHFFFAOYSA-N 174.165 3.100 0 50 AGAA in-vitro C[C@@H]1CCCC(=O)[C@H]1[Si](C)(C)C 169827539 YVXWROXGZFGVGS-SCZZXKLOSA-N 184.355 3.084 0 50 AGAA Clc1ccc(Br)cc1 404309 NHDODQWIKUYWMW-UHFFFAOYSA-N 191.455 3.103 0 50 AGAA Cc1ccc(CNC2CCCC2)s1 5969516 JQILXIYTTWRAAG-UHFFFAOYSA-N 195.331 3.089 0 50 AGAA in-vitro Cc1ccc2ccnc(Cl)c2c1 40845040 FBQJSTRRHBTMMQ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro O=C1CC[C@]23CC=CC[C@]12CCCC3 45028077 DKWQTWDNXXYPTM-OLZOCXBDSA-N 190.286 3.246 0 50 AGAA Clc1cncc(NC2CCCC2)c1 575488044 HYZWFDRDQSZRSC-UHFFFAOYSA-N 196.681 3.090 0 50 AGAA Cc1cc(C)c(Cl)c(C)c1 2039355 WDZACGWEPQLKOM-UHFFFAOYSA-N 154.640 3.265 0 50 AGAA in-vitro CCSc1ccc(Cl)cc1 2579129 IPKMJXNLTCUQPW-UHFFFAOYSA-N 172.680 3.452 0 50 AGAA C[C@H]1CC[C@@H](C)C[C@@H]1C 100199965 VCJPCEVERINRSG-VGMNWLOBSA-N 126.243 3.079 0 50 AGAA in-vitro CC(C)(C)SC(C)(C)C 1679948 LNMBCRKRCIMQLW-UHFFFAOYSA-N 146.299 3.317 0 50 AGAA Clc1cccc2ccccc12 1693310 JTPNRXUCIXHOKM-UHFFFAOYSA-N 162.619 3.493 0 50 AGAA in-vitro Cc1ccnc(NCc2ccccc2)c1 2141063 QHDJYTUZWBABGW-UHFFFAOYSA-N 198.269 3.002 0 50 AGAA C1=CC[C@@H](c2nccn2C2CC2)CC1 1875247220 GDGAALRMSVKEKG-SNVBAGLBSA-N 188.274 3.042 0 50 AGAA Cc1ccc2cccc(Cl)c2n1 85660 VVLYDFPOGMTMFJ-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro C1=C[C@]23C=C[C@]2(C=C1)CCCC3 101080833 PATIUEOBXCLCSQ-RYUDHWBXSA-N 158.244 3.229 0 50 AGAA Fc1ccc2nc(Cl)sc2c1 2455703 ISIIQFDYFMPPOA-UHFFFAOYSA-N 187.626 3.089 0 50 AGAA in-vitro CCCCCC[C@H]1CCCCN1 1555228 CVQIVQWRZCBIBC-NSHDSACASA-N 169.312 3.099 0 50 AGAA in-vitro CCOP(=O)(OCC)[C@@H](C)CC 4262521 TZMPEZLXOGOPPQ-QMMMGPOBSA-N 194.211 3.051 0 50 AGAA CC/C=C\CCOC(=O)CCCCC 14438721 RGACQXBDYBCJCY-ALCCZGGFSA-N 198.306 3.466 0 50 AGAA endogenous,in-man CCC(CC)[C@H](N)c1ccccc1 19414224 SVTUEYIAFUBWHQ-LBPRGKRZSA-N 177.291 3.123 0 50 AGAA in-vitro ClC1=C[C@@H]2[C@@H]1[C@@H]1C=C/C=C/[C@@H]2C=C1 101037872 GQWKGKPBZQJYJG-OQWLYBRJSA-N 190.673 3.283 0 50 AGAA Cc1cc(O)c(C(C)C)cc1Cl 1130 KFZXVMNBUMVKLN-UHFFFAOYSA-N 184.666 3.477 0 50 AGAA biogenic,in-man N#[N+]c1cc(Cl)cc(Cl)c1 57990213 SWFLNTWSAJTXAS-UHFFFAOYSA-N 174.010 3.478 0 50 AGAA Sc1cccc2c(S)cccc12 1555370 AAPAGLBSROJFGM-UHFFFAOYSA-N 192.308 3.417 0 50 AGAA in-vitro Cc1cccc2ccccc12 1666852 QPUYECUOLPXSFR-UHFFFAOYSA-N 142.201 3.148 0 50 AGAA endogenous,in-man CC(=O)c1c(-c2ccccc2)c[nH]c1C 6796109 ZSLBUVJGBAVXHN-UHFFFAOYSA-N 199.253 3.193 0 50 AGAA CCC(C)(C)[C@H]1CCC(=O)[C@@H](F)C1 536953008 PPWSTKCNTMEFMP-IUCAKERBSA-N 186.270 3.130 0 50 AGAA Cc1cccc(-c2cscn2)c1 1520202 DTQQALVRFJPRTN-UHFFFAOYSA-N 175.256 3.119 0 50 AGAA in-vitro CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 1841164 XHXUANMFYXWVNG-MVWJERBFSA-N 198.306 3.010 0 50 AGAA biogenic,in-vitro C[C@@H](N)c1c(Cl)cccc1Cl 71260701 NRWOZHOHRZOVDA-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA Cc1cccc2c(C=O)cn(C3CC3)c12 222927927 GEXRYBJOHDRHAZ-UHFFFAOYSA-N 199.253 3.097 0 50 AGAA CCC(C)(C)[C@@H]1CCC(=O)[C@@H](F)C1 536953002 PPWSTKCNTMEFMP-BDAKNGLRSA-N 186.270 3.130 0 50 AGAA C1=CC[C@H](c2nccn2C2CC2)CC1 1875247219 GDGAALRMSVKEKG-JTQLQIEISA-N 188.274 3.042 0 50 AGAA O=C1CCCCCCC12CCCC2 1721865 ZIBHAUBCYMTZOT-UHFFFAOYSA-N 180.291 3.470 0 50 AGAA Cc1cc(Cl)c2cnccc2c1 950756200 WGEXKUOPBCSTCB-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA Fc1ccc(C(F)(F)F)c(Cl)c1 2529874 UHHZGIHGBLCIJM-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro CCCOc1ccccc1OCCC 1693322 XUIKECLBCZBUCM-UHFFFAOYSA-N 194.274 3.264 0 50 AGAA FC(F)c1cccc(Cl)c1 145846839 BSRPZLOXCYLPKK-UHFFFAOYSA-N 162.566 3.278 0 50 AGAA C=COC[C@H](CC)CCCC 1608921 DSSAWHFZNWVJEC-SNVBAGLBSA-N 156.269 3.363 0 50 AGAA in-vitro CCCCCC(=O)CCCC 1765573 JDPQWHLMBJZURR-UHFFFAOYSA-N 156.269 3.326 0 50 AGAA CSCSc1ccc(C)cc1 2170737 VWJRMPDZVCTYRP-UHFFFAOYSA-N 184.329 3.408 0 50 AGAA [C-]#[N+]c1ccc(F)c(Cl)c1 95698291 MPWTXTFECRJPOT-UHFFFAOYSA-N 155.559 3.030 0 50 AGAA ClC1=C[C@H]2[C@@H]1[C@@H]1C=C/C=C/[C@@H]2C=C1 257345444 GQWKGKPBZQJYJG-MQWDHZOWSA-N 190.673 3.283 0 50 AGAA CCC/C=C/c1ccccc1 2166621 KHMYONNPZWOTKW-VMPITWQZSA-N 146.233 3.500 0 50 AGAA biogenic,in-vitro CSc1nc2ccccc2s1 156707 UTBVIMLZIRIFFR-UHFFFAOYSA-N 181.285 3.018 0 50 AGAA in-vitro COc1ccc(SC(C)C)cc1 39207067 MJVQNQFTOQCSFX-UHFFFAOYSA-N 182.288 3.196 0 50 AGAA COc1c(C)ccc(C(F)F)c1C 263624257 OTTHZADKLBSQDY-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA CCCC[C@](CC)(CO)CCC 2035847 GPMZMENGTUFHPF-LLVKDONJSA-N 172.312 3.365 0 50 AGAA in-vitro Cc1ccccc1-c1ccc(O)cc1 13840560 YHAIWSIWRGOXDL-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA in-vitro C[C@@H]1CCC[C@H](c2cnc(N)s2)C1 163732931 JHADEYLVZOKGRU-SFYZADRCSA-N 196.319 3.019 0 50 AGAA CCc1cc(C)cc(Br)c1 65356634 GHSIXUBBYMWOOU-UHFFFAOYSA-N 199.091 3.320 0 50 AGAA c1ccc2c3c([nH]c2c1)CCCC3 967256 XKLNOVWDVMWTOB-UHFFFAOYSA-N 171.243 3.047 0 50 AGAA in-vitro CCCC/C=C\CCCCOC(C)=O 5192487 VTUFOIHYMMMNOM-SREVYHEPSA-N 198.306 3.466 0 50 AGAA CCCC[C@@H](O)C1CCCCC1 2168884 PKXSPCMDZCKLCI-LLVKDONJSA-N 170.296 3.118 0 50 AGAA in-vitro Cc1c(Cl)ccc(Cl)c1F 168415245 WTSRXEBDWMCWSU-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA Cc1csc2ccccc12 1081482 SEBRPHZZSLCDRQ-UHFFFAOYSA-N 148.230 3.210 0 50 AGAA in-vitro S=c1ssc2ncccc12 5933792 MQBHSIJPOQETLE-UHFFFAOYSA-N 185.298 3.087 0 50 AGAA CC(C)C(=O)c1cccc(Cl)c1 32178910 UVZXOZZFQHKFDK-UHFFFAOYSA-N 182.650 3.179 0 50 AGAA [C-]#[N+]c1cccc(OC(F)(F)F)c1 101818737 BJYCSLSZWDEEKN-UHFFFAOYSA-N 187.120 3.136 0 50 AGAA COc1cccc2c1Cc1ccccc1-2 1569531 IJBYVSUZCRXTOD-UHFFFAOYSA-N 196.249 3.266 0 50 AGAA CC[C@@H]1CCCC[C@@H]1C 2034448 XARGIVYWQPXRTC-DTWKUNHWSA-N 126.243 3.223 0 50 AGAA FC(F)(F)c1ccc2[nH]ccc2c1 2384138 LCFDJWUYKUPBJM-UHFFFAOYSA-N 185.148 3.187 0 50 AGAA in-vitro CCCCCC1CCC(=O)CC1 2522864 UKLNPJDLSPMJMQ-UHFFFAOYSA-N 168.280 3.326 0 50 AGAA in-vitro O=C(c1ccc(Cl)cc1)C1(F)CC1 36466994 JNAIPRZVBAOLMT-UHFFFAOYSA-N 198.624 3.025 0 50 AGAA C[C@H](C(=O)O)[C@@H]1C[C@@H](C)CC(C)(C)C1 168688445 ZCSAMXOOLFQIQH-KXUCPTDWSA-N 198.306 3.170 0 50 AGAA CC1=C[C@@H]2[C@@H]1[C@@H]1C=C/C=C/[C@@H]2C=C1 101036371 MDHMZRRHTGHVSL-KHJIQKHQSA-N 170.255 3.107 0 50 AGAA Cc1cc(C)cc(C(C)C)c1 1575605 RMKJTYPFCFNTGQ-UHFFFAOYSA-N 148.249 3.427 0 50 AGAA in-vitro CC/C=C\CCOC(=O)CCCC 14438715 XPFTVTFOOTVHIA-ALCCZGGFSA-N 184.279 3.076 0 50 AGAA endogenous,in-man Clc1ccc2cc[nH]c2c1Cl 39198721 UWHWAXCLSNQVAG-UHFFFAOYSA-N 186.041 3.475 0 50 AGAA in-vitro CC(=C(O)O)[C@@H](C)[Si](C)(C)C 169954726 MRAGUVYKESDDIC-SSDOTTSWSA-N 174.316 3.062 0 50 AGAA CCC(C)(C)c1ccc(OC)cc1 1683481 BBKHJZSTQDGANW-UHFFFAOYSA-N 178.275 3.383 0 50 AGAA Brc1cccc2occc12 34490448 YFKGZOJEQUDHAD-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA in-vitro C[C@H]1CCCC(=O)[C@@H]1[Si](C)(C)C 169827537 YVXWROXGZFGVGS-WCBMZHEXSA-N 184.355 3.084 0 50 AGAA CC(C)(C)C1=COc2ccccc2O1 242495969 GWAQLURXWFWHFR-UHFFFAOYSA-N 190.242 3.345 0 50 AGAA COc1cccc(-c2cccc(C)n2)c1 32590229 NBBASHCPIQQRDB-UHFFFAOYSA-N 199.253 3.066 0 50 AGAA FC(F)c1ccc(Cl)cc1 71793123 UNSMMYPOWHMIRS-UHFFFAOYSA-N 162.566 3.278 0 50 AGAA Oc1cc(Cl)c(Cl)cc1Cl 2215 LHJGJYXLEPZJPM-UHFFFAOYSA-N 197.448 3.352 0 50 AGAA biogenic,in-man CC(C)c1ccc(Cl)cc1 2035997 FHBSIIZALGOVLM-UHFFFAOYSA-N 154.640 3.463 0 50 AGAA CC1=CC[C@H]2C[C@H]1[C@H](C)OC2(C)C 2139487 CBQGOGNKLHCXDV-GARJFASQSA-N 180.291 3.156 0 50 AGAA Cc1cc(C)c2[nH]c3ccccc3c2n1 6556552 XRPONBKONDUKRR-UHFFFAOYSA-N 196.253 3.333 0 50 AGAA [C-]#[N+]c1c(C)cccc1Cl 60290546 FUJFVLJRBCVMHT-UHFFFAOYSA-N 151.596 3.199 0 50 AGAA CC(C)(C)[C@H]1CC=CCC1 1727313 PJTMQLHFQYFBBB-VIFPVBQESA-N 138.254 3.389 0 50 AGAA in-vitro FC(F)(F)c1ccc2cccnc2c1 19615795 CMMSEFHVUYEEDY-UHFFFAOYSA-N 197.159 3.254 0 50 AGAA in-vitro CCC(C)(C)c1ccccc1 1672956 QHTJSSMHBLGUHV-UHFFFAOYSA-N 148.249 3.374 0 50 AGAA in-vitro CC[C@@H](N)c1ccc2ccccc2c1 55346005 IAXXIFPEUHKYRY-CYBMUJFWSA-N 185.270 3.250 0 50 AGAA c1cc(CC2CCCCC2)ccn1 8701010 JPEWTYAEMIQXTO-UHFFFAOYSA-N 175.275 3.204 0 50 AGAA FC1(F)CCC(C(F)(F)F)CC1 85650637 JPWCGORNDYXDPH-UHFFFAOYSA-N 188.139 3.374 0 50 AGAA FC(F)=C[C@H]1C[C@H]2CC[C@H]1C2 100016851 KLUUNJKFMSNFBP-BIIVOSGPSA-N 158.191 3.203 0 50 AGAA in-vitro CC1(C)C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 196627954 GWYPAXFNCCUFMW-MMWGEVLESA-N 160.260 3.021 0 50 AGAA Fc1c(S)cc(Cl)cc1Cl 238566311 XPRNPJYUJDZIFC-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA COc1cc(Cl)cc(Cl)c1F 261493518 CQZLRYGTJLRCMR-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CCSc1ccc(Cl)cc1N 1423843 VRTHJICYHPFIKE-UHFFFAOYSA-N 187.695 3.034 0 50 AGAA Cc1ccc2nc(Cl)sc2c1 2455696 PAKSGYIFUVNJQF-UHFFFAOYSA-N 183.663 3.258 0 50 AGAA in-vitro CC(C)(C)NSc1ccccc1 2518348 AAQBFMPKCDTAJD-UHFFFAOYSA-N 181.304 3.082 0 50 AGAA in-vitro CN(c1ccccc1)c1ccccc1 8581368 DYFFAVRFJWYYQO-UHFFFAOYSA-N 183.254 3.455 0 50 AGAA Cc1ccc(C(F)(F)F)cc1S 95147668 WTOMSKLVOCBZBF-UHFFFAOYSA-N 192.205 3.303 0 50 AGAA O=Nc1ccc(N=O)c2ncccc12 4530590 NWBGWFSEYHETHS-UHFFFAOYSA-N 187.158 3.031 0 50 AGAA O=Cc1cccc(-c2ccsc2)c1 2525695 HOQKGZHXQLZFBT-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro C=CP(C=C)c1ccccc1 2563341 GEKAWPIATFUQJW-UHFFFAOYSA-N 162.172 3.081 0 50 AGAA C[C@H]1CCC[C@@H](C)[C@@H]1C 101829522 DQTVJLHNWPRPPH-BRPSZJMVSA-N 126.243 3.079 0 50 AGAA O=Cc1sc2ccccc2c1Cl 332747 UFTPKLPCVLXBQY-UHFFFAOYSA-N 196.658 3.367 0 50 AGAA in-vitro CC(C)n1ccc2cc(C=O)ccc21 20550518 OROXNZCMKPLKCC-UHFFFAOYSA-N 187.242 3.035 0 50 AGAA CC(C)(C)c1ccccc1S 29786738 BKMGLHQPYYCKPO-UHFFFAOYSA-N 166.289 3.273 0 50 AGAA C[C@H]1CCCCC[C@@H]2C[C@H]12 71785493 FIVBUSZJGDDMHL-IVZWLZJFSA-N 138.254 3.223 0 50 AGAA Cc1cc(Cl)ccc1Cl 404354 KFAKZJUYBOYVKA-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA in-vitro Clc1cccc(OCC2CC2)c1 73711338 LYNGTZHUXZKHFW-UHFFFAOYSA-N 182.650 3.129 0 50 AGAA CCC[C@@H]([C@@H](O)CC)[Si](C)(C)C 169827528 LCSOLXAJYGYYKM-UWVGGRQHSA-N 188.387 3.266 0 50 AGAA ClC1=C[C@H]2[C@H]3C=C[C@@H](C=C/C=C/3)[C@@H]12 257345445 GQWKGKPBZQJYJG-QCWCWPDVSA-N 190.673 3.283 0 50 AGAA Cc1ccc(C)c(Br)c1 1586375 QXISTPDUYKNPLU-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA in-vitro Oc1ccccc1Oc1ccccc1 1841247 KDTZBYPBMTXCSO-UHFFFAOYSA-N 186.210 3.185 0 50 AGAA in-vitro Cc1ccc2c(c1)[C@@H]1CCCC[C@H]1N2 2292589 GVYJONDNSWCNHQ-CMPLNLGQSA-N 187.286 3.447 0 50 AGAA CCCCCN(C)CCCCC 5820652 JJRDPNRWFSHHKJ-UHFFFAOYSA-N 171.328 3.299 0 50 AGAA CC(C)CCC(C)C 1699553 UWNADWZGEHDQAB-UHFFFAOYSA-N 114.232 3.079 0 50 AGAA Clc1ccsc1Cl 2584557 LVNVLQIXMBTMPH-UHFFFAOYSA-N 153.033 3.055 0 50 AGAA Cc1cccc2sc(=S)[nH]c12 6491452 JACGKHGTBZGVMW-UHFFFAOYSA-N 181.285 3.267 0 50 AGAA C1CCC(CNC2CCCC2)CC1 10474076 CVVXWQHFMDYTSH-UHFFFAOYSA-N 181.323 3.099 0 50 AGAA CC(C)Oc1ccc(OC(C)C)cc1 1600075 HXINKONAVYDDKZ-UHFFFAOYSA-N 194.274 3.261 0 50 AGAA in-vitro CCSCCCCSCC 1635580 VWVDTVNQHHSYBD-UHFFFAOYSA-N 178.366 3.273 0 50 AGAA C[C@]12C=CC[C@@]1(C)[C@@H]1CC[C@H]2C1 71785827 HKLBEHRJWPWLOB-QCNOEVLYSA-N 162.276 3.389 0 50 AGAA c1ccc(S[C@H]2CCCCO2)cc1 4800629 LWSNXIJOBNOGDX-NSHDSACASA-N 194.299 3.305 0 50 AGAA Cc1cc(Cl)c2ccc(F)cc2n1 2564316 BBZQRRHOPBBNRO-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro Cc1cccc(Cl)c1Cl 407048 GWLKCPXYBLCEKC-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA in-vitro Cc1cc(Cl)cc(Cl)c1C=O 85652782 SNVKLVICXIMWEX-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA C[C@H](O)c1ccc(Cl)cc1Cl 394858 KWZDYNBHZMQRLS-YFKPBYRVSA-N 191.057 3.047 0 50 AGAA in-vitro COc1cccc(Nc2ccccc2)c1 409234 MKASXAGBWHIGCF-UHFFFAOYSA-N 199.253 3.439 0 50 AGAA in-vitro Cc1ccc(C)c(-n2cccc2)c1 1519659 ZHLMNAGNAPHOOK-UHFFFAOYSA-N 171.243 3.094 0 50 AGAA in-vitro COc1ccc(C)c2ccccc12 2163972 DUXRFNPXLWUXMT-UHFFFAOYSA-N 172.227 3.157 0 50 AGAA CC[C@@H](C)S[C@H](C)CC 2534773 IEBAOPMEYUWQPD-HTQZYQBOSA-N 146.299 3.317 0 50 AGAA in-vitro CC(F)(F)c1ccc(Cl)cc1 59499416 LLPMBOMUBJJHSV-UHFFFAOYSA-N 176.593 3.452 0 50 AGAA Nc1ccc(-c2ccc(F)cc2)cc1 2022419 HTRVALPKPVGOSZ-UHFFFAOYSA-N 187.217 3.075 0 50 AGAA in-vitro CC(C)(C)[C@H]1CCCCCC[C@H]1O 5284185 XRMMZTAJZPAWBG-WDEREUQCSA-N 184.323 3.364 0 50 AGAA C1=Cc2cccc3cccc1c23 1689804 HXGDTGSAIMULJN-UHFFFAOYSA-N 152.196 3.324 0 50 AGAA in-vitro C=Cc1cccc(C(F)(F)F)c1F 71790056 KGUQDQVGARFEJV-UHFFFAOYSA-N 190.139 3.488 0 50 AGAA in-vitro Cc1c(C=O)ccc(Cl)c1Cl 143550736 ISWLVQHJRCYEOH-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA ClC1=C[C@@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@@H]12 197263828 GQWKGKPBZQJYJG-UXCLJVHYSA-N 190.673 3.283 0 50 AGAA Cc1ccc2cc(F)ccc2c1 1043248 IKKGPHTUCGWMPE-UHFFFAOYSA-N 160.191 3.287 0 50 AGAA in-vitro CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)O 14587709 PWDOJWCZWKWKSE-ADYIUWEDSA-N 194.318 3.306 0 50 AGAA endogenous,in-man CCCCCCC1=NCCCS1 44122655 WOFRGLIDDQOOFG-UHFFFAOYSA-N 185.336 3.492 0 50 AGAA FC(F)=C[C@H]1C[C@@H]2CC[C@H]1C2 72482138 KLUUNJKFMSNFBP-GJMOJQLCSA-N 158.191 3.203 0 50 AGAA CCC[C@@H](C)[C@@H](O)c1ccccc1 2509969 AKMRXUUGAJOMFO-ZYHUDNBSSA-N 178.275 3.156 0 50 AGAA Clc1ccc2[nH]c(C3CC3)nc2c1 39932626 UFIRFTVQXMLAMA-UHFFFAOYSA-N 192.649 3.094 0 50 AGAA Cc1ccc2nc(C3CCC3)[nH]c2c1 41043047 XTEYRXWKEWIXHH-UHFFFAOYSA-N 186.258 3.139 0 50 AGAA Cc1ccc(-c2ccc(CN)cc2)cc1 5739582 CNRGPVGAMUVYJG-UHFFFAOYSA-N 197.281 3.121 0 50 AGAA in-vitro Cc1ccc(-c2ccccc2N)cc1 1431205 POVQFNGGFMEIKA-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro C/C=C/CSc1ccccc1 2165430 BNNLEMHAUPCSCL-NSCUHMNNSA-N 164.273 3.355 0 50 AGAA CC1=C[C@H]2[C@H]3C=C[C@@H](C=C/C=C/3)[C@@H]12 104279559 MDHMZRRHTGHVSL-HFPHQGJLSA-N 170.255 3.107 0 50 AGAA c1ccc(CCc2ccccc2)cc1 1000250 QWUWMCYKGHVNAV-UHFFFAOYSA-N 182.266 3.472 0 50 AGAA biogenic,in-vitro Cc1cccc2c1CCC[C@H]2C 57988961 BMADLDGHUBLVMQ-SNVBAGLBSA-N 160.260 3.435 0 50 AGAA in-vitro Fc1ccc(Cl)cc1C1CC1 238636273 MKGUADRKVKRVKM-UHFFFAOYSA-N 170.614 3.357 0 50 AGAA Cc1ccc(C)c(-c2cscn2)c1 1520035 QFWDVHWVQBPLDE-UHFFFAOYSA-N 189.283 3.427 0 50 AGAA in-vitro CCC(CC)C[C@@H]1CCCC[C@@H]1O 1690311 DNPIKQAQDBSXHV-RYUDHWBXSA-N 184.323 3.364 0 50 AGAA in-vitro Nc1ccc2c(c1)oc1ccccc12 3900831 GHQCIALFYKYZGS-UHFFFAOYSA-N 183.210 3.168 0 50 AGAA in-vitro Brc1ccc2ccoc2c1 34490449 BBXQYOQXGGJUFK-UHFFFAOYSA-N 197.031 3.195 0 50 AGAA in-vitro Cc1cccc2cccc(C)c12 2034704 XAABPYINPXYOLM-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro COC1c2ccccc2-c2ccccc21 5997783 JGLHXBNHKQAROV-UHFFFAOYSA-N 196.249 3.403 0 50 AGAA CC(F)(F)c1cc(F)ccc1F 66330532 XZFWGLQWNDWHOS-UHFFFAOYSA-N 178.128 3.077 0 50 AGAA O=C1c2ccsc2-c2sccc21 71253281 HFIUHKXJUKKOIZ-UHFFFAOYSA-N 192.264 3.021 0 50 AGAA in-vitro CC1=C[C@@H]2[C@H]3C=C[C@@H](C=C/C=C/3)[C@@H]12 104279563 MDHMZRRHTGHVSL-FJGMMPOJSA-N 170.255 3.107 0 50 AGAA O=C(c1cccs1)c1cccs1 108530 GUTQMBQKTSGBPQ-UHFFFAOYSA-N 194.280 3.041 0 50 AGAA in-vitro Cc1cc2cc(Cl)ccc2[nH]1 155644 WUVWAXJXPRYUME-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro Fc1ccc(Cl)c(F)c1Cl 2512219 XPHNTJXRSWNSNF-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA in-vitro C[C@H]1CC(C)(C)Nc2c(O)cccc21 1075997 HMBHFDWNPXCSFW-QMMMGPOBSA-N 191.274 3.090 0 50 AGAA in-vitro CCCC[C@@H](C)CC 1615324 LAIUFBWHERIJIH-QMMMGPOBSA-N 114.232 3.223 0 50 AGAA endogenous,in-man Cc1ccc(F)c(C(F)(F)F)c1 67800050 RCMIVPNJRBRFCM-UHFFFAOYSA-N 178.128 3.153 0 50 AGAA in-vitro Cc1c(F)ccc(C(F)F)c1F 199028689 ZMHXVWYTCCDXDQ-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA COc1ccc(C)c(C)c1C(F)F 263624266 OVIQEHBBIJMRLD-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA Cc1cc2c([nH]c3ccccc32)c(C)n1 6070232 TWAREIZVWJSHJJ-UHFFFAOYSA-N 196.253 3.333 0 50 AGAA biogenic CCN(CC)Cc1ccc(Cl)cc1 6382510 WKFMVKAHXXSPJC-UHFFFAOYSA-N 197.709 3.182 0 50 AGAA C=Cc1ccnc(-c2cc(C)ccn2)c1 34000093 IWZAEAAZXRSXPX-UHFFFAOYSA-N 196.253 3.095 0 50 AGAA Cc1ccc(F)c(C(F)(F)F)c1F 66330496 ZDLOUOMJKONEAP-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA CCCCC(CC)(CC)C(=O)O 1555540 IMHQFVGHBDXALM-UHFFFAOYSA-N 172.268 3.068 0 50 AGAA in-vitro Cc1cc(-c2ccccc2)ccc1O 13840550 WWDJZBIPKJNQBZ-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA Brc1cccc2c1CC=C2 71654860 JTRQKQGKIYROIO-UHFFFAOYSA-N 195.059 3.018 0 50 AGAA in-vitro C1=CC[C@@]23CCC[C@@]2(C1)CSC3 101036884 LOTMVFSZIURONM-QWRGUYRKSA-N 180.316 3.240 0 50 AGAA CC[C@@H](C)c1ccccc1 1586757 ZJMWRROPUADPEA-SECBINFHSA-N 134.222 3.200 0 50 AGAA in-vitro O=Cc1ccc(-c2ccccc2)s1 158687 APWHJDHTLFVWSQ-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro CC[C@H](N)c1cccc2ccccc12 34411891 JJYPGFPZTOUPHN-ZDUSSCGKSA-N 185.270 3.250 0 50 AGAA CC1(N2CCCCC2)CCCCC1 77951101 IQBQRLZRCUNQLG-UHFFFAOYSA-N 181.323 3.195 0 50 AGAA Cc1cccc2c1N[C@@H](C)C[C@@H]2C 1293501 WHMVYUBNTUXFMP-UWVGGRQHSA-N 175.275 3.303 0 50 AGAA Cc1cccnc1-c1ccccc1 1634132 BJATUPPYBZHEIO-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro CCCCCC[C@H]1CCCC1=O 2169597 JTHVYOIHZNYRCC-JTQLQIEISA-N 168.280 3.326 0 50 AGAA in-vitro CCCC(C)CCC 60262618 CHBAWFGIXDBEBT-UHFFFAOYSA-N 114.232 3.223 0 50 AGAA in-vitro CC1(C)C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21 196627981 GWYPAXFNCCUFMW-UKKRHICBSA-N 160.260 3.021 0 50 AGAA CCOc1ccc(F)c(Cl)c1F 261494009 NYOHREXINNGGSN-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA C[C@]1(c2ccccc2)CCCCC1=O 4569419 NKJLGNHULJVJGL-CYBMUJFWSA-N 188.270 3.087 0 50 AGAA in-vitro Cc1ccc(C)c(Cc2ccccc2)n1 5362569 YYJKYVSWPBQVOG-UHFFFAOYSA-N 197.281 3.289 0 50 AGAA Cc1cccc(-c2ccccc2)c1O 39119213 PGJXFACHLLIKFG-UHFFFAOYSA-N 184.238 3.368 0 50 AGAA COc1cc(C)cc(Cl)c1Cl 218011700 ZUUMBKUGSZTBQK-UHFFFAOYSA-N 191.057 3.310 0 50 AGAA C[C@H]1CCc2[nH]c3ccccc3c2C1 1015873 RPHFTDJMHACDKH-VIFPVBQESA-N 185.270 3.293 0 50 AGAA CC(C)[C@H](C)c1ccccc1 1704010 NQRMTOKLHZNAQH-JTQLQIEISA-N 148.249 3.446 0 50 AGAA in-vitro CC(C)(C)OCc1ccccc1 2165920 TZGIRWVSWPFWBP-UHFFFAOYSA-N 164.248 3.002 0 50 AGAA Nc1ccc2c3c(ccc2c1)CCCC3 2168054 AJDZTGUCWFHVHY-UHFFFAOYSA-N 197.281 3.301 0 50 AGAA Cc1ccc(CNC2CCCC2)cc1 6551103 ZEHZDMWEUGLXDD-UHFFFAOYSA-N 189.302 3.027 0 50 AGAA in-vitro Nc1ccc(O)c(C2CCCCC2)c1 395250 QDUSBPJVNWUNJH-UHFFFAOYSA-N 191.274 3.022 0 50 AGAA O[C@@H](c1ccccc1)C1CCCCC1 1043824 QDYKZBKCLHBUHU-ZDUSSCGKSA-N 190.286 3.300 0 50 AGAA in-vitro CCc1ccc(Br)cc1 1690019 URFPRAHGGBYNPW-UHFFFAOYSA-N 185.064 3.012 0 50 AGAA in-vitro Nc1cccc(Nc2ccccc2)c1 52622 VJTZHXQAZLGBHV-UHFFFAOYSA-N 184.242 3.012 0 50 AGAA in-vitro O=C1CCCC[C@@H]1C1=CCCCC1 2170344 GVNVAWHJIKLAGL-LLVKDONJSA-N 178.275 3.246 0 50 AGAA C[C@@H](N)c1cccc(Cl)c1Cl 2516060 CZJMQTZQSNUDNV-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA in-vitro CC(C)CSc1cccc(O)c1 96379018 LHVXOCDEKSOPFU-UHFFFAOYSA-N 182.288 3.140 0 50 AGAA CC1(C)CCSc2ccc(O)cc21 146738259 SXPBGVVXFMMVMX-UHFFFAOYSA-N 194.299 3.166 0 50 AGAA CC(C)c1nc2cc(Cl)ccc2[nH]1 1580073 GAFJAHXSMPRMJQ-UHFFFAOYSA-N 194.665 3.340 0 50 AGAA CCc1ccc(CN[C@H](C)CC)cc1 8337997 WDOYVFQXHDQETM-LLVKDONJSA-N 191.318 3.137 0 50 AGAA in-vitro C[C@H]1CC(C)(C)Nc2cc(O)ccc21 117574523 MCKAOOXNVONPCG-QMMMGPOBSA-N 191.274 3.090 0 50 AGAA CC(C)C[C@H](C)N[C@@H](C)CC(C)C 1679560 WNOMKCAADBZQOV-RYUDHWBXSA-N 185.355 3.445 0 50 AGAA in-vitro Cc1cccc2c(C)cccc12 1689598 SDDBCEWUYXVGCQ-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro CCCCc1ccsc1 2512476 KPOCSQCZXMATFR-UHFFFAOYSA-N 140.251 3.091 0 50 AGAA in-vitro CO[C@@H]1C[C@@]23C=CC=C[C@@]12CCCC3 104928427 MWEFSHBAUPYIQH-FRRDWIJNSA-N 190.286 3.078 0 50 AGAA C[C@H]1CC[C@@H]2C[C@H]1SC2(C)C 39381754 FAXNZPOZWCWYBD-DJLDLDEBSA-N 170.321 3.317 0 50 AGAA Cc1cccc2c1N[C@H](C)C[C@H]2C 1293502 WHMVYUBNTUXFMP-NXEZZACHSA-N 175.275 3.303 0 50 AGAA CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 4829970 JDGJLPHFRJNJMN-GMTAPVOTSA-N 170.296 3.094 0 50 AGAA endogenous,in-man CC(C)(C)NCc1cccc(Cl)c1 6882573 CGDOIYYAZQBJSM-UHFFFAOYSA-N 197.709 3.228 0 50 AGAA Fc1ccc(C(F)(F)F)cc1S 36532988 KWAZFGPHDLINBM-UHFFFAOYSA-N 196.168 3.133 0 50 AGAA O=Cc1cc(-c2ccccc2)cs1 2509920 TXIFKGWOQSVIMZ-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro Cc1cc(Cl)cc(C=O)c1Cl 36532838 RIHHQUIEAPKOKR-UHFFFAOYSA-N 189.041 3.114 0 50 AGAA O=Cc1cccc2ccc(Cl)cc12 142059727 HQBCFROPFWQZIP-UHFFFAOYSA-N 190.629 3.306 0 50 AGAA CC(C)C(=O)c1ccc(Cl)cc1 1996016 OITFSBRKAUAGND-UHFFFAOYSA-N 182.650 3.179 0 50 AGAA in-vitro Cc1cc2cc(F)ccc2nc1Cl 20271027 KPVOTWBHWHCHSB-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro COc1cc(C(F)(F)F)ccc1C 39090402 WHKKNAFVYPYSSU-UHFFFAOYSA-N 190.164 3.022 0 50 AGAA ClC1=C[C@@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@H]12 254347682 GQWKGKPBZQJYJG-GUDRVLHUSA-N 190.673 3.283 0 50 AGAA CN(C)C1(c2ccco2)CCCCC1 96026712 VJHLZHQBDGQLMV-UHFFFAOYSA-N 193.290 3.001 0 50 AGAA CC1=C[C@H](C)[C@H]2CO[C@@H](C(C)C)[C@H]1C2 248190712 KWFNXHGFKQKQNM-RYDUCSDGSA-N 194.318 3.260 0 50 AGAA Fc1ccc(F)c(C(F)F)c1F 112731933 MNBYGCCILAZPAB-UHFFFAOYSA-N 182.091 3.042 0 50 AGAA CC(C)=CCCNCc1ccccc1 238146098 HNSYDVUMSRXSIO-UHFFFAOYSA-N 189.302 3.133 0 50 AGAA Cc1sccc1-c1ccncc1F 725242426 CSZOCBPOGVZQAQ-UHFFFAOYSA-N 193.246 3.258 0 50 AGAA Oc1ccc(Cl)c2ccccc12 402822 LVSPDZAGCBEQAV-UHFFFAOYSA-N 178.618 3.199 0 50 AGAA in-vitro CCCC(=O)c1ccc(C)s1 1596519 GDOVKRSCOWPYAI-UHFFFAOYSA-N 168.261 3.039 0 50 AGAA in-vitro O=C1CCCCCCCCCCCO1 4533471 DQGSJTVMODPFBK-UHFFFAOYSA-N 198.306 3.444 0 50 AGAA CC1(C)[C@H]2CC[C@]1(C)[C]1[CH][CH][CH][C]12 104302362 FUCZNDHRWMJZPW-GXFFZTMASA-N 173.279 3.218 0 50 AGAA CCCCOCC(CC)CC 115788450 LUITZHWVXAVBEF-UHFFFAOYSA-N 158.285 3.239 0 50 AGAA COc1ccc(Cc2ccccc2)cc1 1640891 GQLYCRTUQGSDSM-UHFFFAOYSA-N 198.265 3.286 0 50 AGAA in-vitro COc1ccc([C@H]2C=CCC2)cc1 3135537 XKJNTXNJAJCZGC-JTQLQIEISA-N 174.243 3.129 0 50 AGAA CC(C)SCc1ccccc1 32163311 GGIZKZIRURGXOI-UHFFFAOYSA-N 166.289 3.328 0 50 AGAA Cc1nc(Cl)c(Cl)cc1Cl 65337548 ZJHCKQCUYPAKOW-UHFFFAOYSA-N 196.464 3.350 0 50 AGAA in-vitro C[C@@H](N)c1cc(Cl)cc(Cl)c1 82530298 DYNJVRIGZRAWQN-RXMQYKEDSA-N 190.073 3.013 0 50 AGAA in-vitro CCCCSc1ccc(O)cc1 36420140 PKUQXIYIBNRPTF-UHFFFAOYSA-N 182.288 3.284 0 50 AGAA Oc1ccc(C2CCCC2)cc1 1600127 SNBKPVVDUBFDEJ-UHFFFAOYSA-N 162.232 3.050 0 50 AGAA in-vitro c1ccc(-n2ncc3ccccc32)cc1 402178 AZQJQRTZFPAGNV-UHFFFAOYSA-N 194.237 3.026 0 50 AGAA Cc1cccc2c1NCCC2(C)C 98180695 CFUQVIBNXOFWKB-UHFFFAOYSA-N 175.275 3.088 0 50 AGAA CCCCC[C@H](C)CCC(=O)O 1850430 WQTZCQIRCYSUBQ-VIFPVBQESA-N 172.268 3.068 0 50 AGAA endogenous,in-man Fc1ccc(Cc2ccccc2)cc1 2565720 ADCBAIUWZPOIMC-UHFFFAOYSA-N 186.229 3.417 0 50 AGAA in-vitro CC(C)c1cccc(Cl)c1N 149045343 CWTJQUNXOVZQJF-UHFFFAOYSA-N 169.655 3.046 0 50 AGAA Oc1ccc(CNc2ccccc2)cc1 1670116 SFFVQKQYOQWPHD-UHFFFAOYSA-N 199.253 3.004 0 50 AGAA CSc1ccc(Cl)cc1F 261493921 LYZOENDXICGBFB-UHFFFAOYSA-N 176.643 3.201 0 50 AGAA COc1cc(C)cc2ccsc12 95835796 FMAMOHQHNNUMQJ-UHFFFAOYSA-N 178.256 3.218 0 50 AGAA in-vitro Cn1ccc2cc(C(F)(F)F)ccc21 199199860 CMCZBIBSSAIRRA-UHFFFAOYSA-N 199.175 3.197 0 50 AGAA in-vitro COc1cc(F)cc(Cl)c1Cl 263622922 CDNUSLNDKCWZHA-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA Cc1cc(C(F)F)cc(F)c1F 263623552 ILJWTFUMYPTGGF-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA CCCCSc1cccc(O)c1 96373607 JRZNJRDJCPPUIG-UHFFFAOYSA-N 182.288 3.284 0 50 AGAA CC1=C[C@@H]2[C@H]3C[C@@H](C=C3C)[C@H]2C1 104829623 IYQYZZHQSZMZIG-WRWGMCAJSA-N 160.260 3.165 0 50 AGAA in-vitro Cc1cc(F)c(F)cc1C(F)F 263623412 HFSDTLQRBHMMKC-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA CCC[C@@H](C)C(=O)[C@@H](C)CC 2166565 HIYIOWIWNUWNKQ-DTWKUNHWSA-N 156.269 3.038 0 50 AGAA c1ccc2cc([C@H]3CCCN3)ccc2c1 3732367 ASDMHFSTBKLKST-CQSZACIVSA-N 197.281 3.264 0 50 AGAA in-vitro Cc1ccccc1Oc1cccnc1 71773168 VFYVWDNXJBRZGV-UHFFFAOYSA-N 185.226 3.182 0 50 AGAA CC(C)(C)c1ccc2c(c1)C(=O)CC2 19727010 VICFYSNYODVXCU-UHFFFAOYSA-N 188.270 3.113 0 50 AGAA FC(F)(F)C1(C(F)(F)F)CCC1 44404998 FTEQKPHQBGGWFL-UHFFFAOYSA-N 192.102 3.281 0 50 AGAA CC1(C)C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 196627967 GWYPAXFNCCUFMW-XWLWVQCSSA-N 160.260 3.021 0 50 AGAA CC(=O)c1cc2ccccc2s1 2172307 SGSGCQGCVKWRNM-UHFFFAOYSA-N 176.240 3.104 0 50 AGAA in-vitro CC(C)(C)[C@@H]1CCCCCC[C@H]1O 3107547 XRMMZTAJZPAWBG-GHMZBOCLSA-N 184.323 3.364 0 50 AGAA CC(C)=CCC[C@H](C)C[C@H](C)O 3132657 CUIWFRIESJGBPX-QWRGUYRKSA-N 170.296 3.140 0 50 AGAA Cc1cc(C(F)(F)F)cc(F)c1F 143765161 FLKZMAIWGAEFRA-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA Cc1csc2sc(CO)c(C)c12 125591 VLNHLFCDQQFNBH-UHFFFAOYSA-N 198.312 3.072 0 50 AGAA Cc1cccc(-c2ccccc2N)c1 1431203 CEINGNAGTYZIMA-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA Cc1ccc(C(F)(F)F)cc1C 2571874 XBHTYKIYEUHMIA-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA in-vitro Cc1nccc2c1[nH]c1ccccc12 6069162 PSFDQSOCUJVVGF-UHFFFAOYSA-N 182.226 3.025 0 50 AGAA aggregator,endogenous,in-man CCc1ccc2cc(O)ccc2c1 21986522 UMFMPNDTINUJER-UHFFFAOYSA-N 172.227 3.108 0 50 AGAA in-vitro Cc1cc2nc(C(C)C)[nH]c2cc1C 31943787 KBNPIBOOPFUXEM-UHFFFAOYSA-N 188.274 3.303 0 50 AGAA N[C@H](c1ccc(F)cc1)C1CCCC1 9245960 NTNLGQWPYJTABN-LBPRGKRZSA-N 193.265 3.016 0 50 AGAA in-vitro Fc1cccc2c(CC3CC3)c[nH]c12 255188777 LOKHOZQVHYTNLD-UHFFFAOYSA-N 189.233 3.260 0 50 AGAA ClC(Cl)=C(Cl)Cl 8214691 CYTYCFOTNPOANT-UHFFFAOYSA-N 165.834 3.068 0 50 AGAA biogenic,in-man C=C/C=C/CCc1ccc(C)o1 2518857 UXETZHCGPACBOS-SNAWJCMRSA-N 162.232 3.263 0 50 AGAA CC(C)=CCCOc1ccccc1 3121817 LPASSTMGXOAMFL-UHFFFAOYSA-N 176.259 3.422 0 50 AGAA CCC[C@H]1CCC[C@@H](CCC)N1 4955767 QCLNURWGDDEBFA-PHIMTYICSA-N 169.312 3.097 0 50 AGAA CCCCC/C=C\CCC(=O)OCC 5297298 AWNIQMQADACLCJ-HJWRWDBZSA-N 198.306 3.466 0 50 AGAA CN[C@H](CCC(C)C)c1ccccc1 11757533 LZKWDXWGOKBCQI-CYBMUJFWSA-N 191.318 3.383 0 50 AGAA in-vitro Oc1cc(F)cc(-c2ccccc2)c1 47207604 PFKTZDDAPYXWOZ-UHFFFAOYSA-N 188.201 3.198 0 50 AGAA in-vitro Fc1cccc(-c2ccccc2)c1 65337260 MRCAAFFMZODJBP-UHFFFAOYSA-N 172.202 3.493 0 50 AGAA in-vitro Cc1ccc(C(F)F)c(F)c1F 145946881 AVCGSZFLYLZCGJ-UHFFFAOYSA-N 178.128 3.211 0 50 AGAA Cc1cccc(C(F)(F)F)c1C 66329432 VERXMJNGDGKQBH-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA in-vitro CC(C)(C)c1ccc2[nH]ccc2c1 82587731 QXJXPMHKYYMECP-UHFFFAOYSA-N 173.259 3.465 0 50 AGAA in-vitro Cc1ccc2c(C)cccc2c1 1684247 CBMXCNPQDUJNHT-UHFFFAOYSA-N 156.228 3.457 0 50 AGAA in-vitro CCCCO[P@@H](=O)C(C)(C)C 2810075 CAAUUJYXVJEBSV-UHFFFAOYSA-N 178.212 3.076 0 50 AGAA Cc1ccc([C@H]2CCCCCN2)cc1 3734920 COHNBVKUGIKOPE-CYBMUJFWSA-N 189.302 3.200 0 50 AGAA in-vitro O=Cc1c(C2CC2)cccc1C1CC1 114912562 HWYOQLWMUUEWNA-UHFFFAOYSA-N 186.254 3.254 0 50 AGAA C[C@@H]1C=CC([Si](C)(C)C)=CC1 169828541 OYRRSUKXSNDTAT-SECBINFHSA-N 166.340 3.386 0 50 AGAA Fc1cncc(F)c1C1CCCC1 669380889 RIMFMARDPVOWRS-UHFFFAOYSA-N 183.201 3.017 0 50 AGAA C[C@@H]1C[C@@H]([C@@H](C)C(=O)O)CC(C)(C)C1 86717668 ZCSAMXOOLFQIQH-OPRDCNLKSA-N 198.306 3.170 0 50 AGAA CCCCO[PH](=O)OCCCC 100075361 NFJPGAKRJKLOJK-UHFFFAOYSA-N 194.211 3.010 0 50 AGAA Cc1cccc(C(=O)C(C)(C)C)c1 2514221 FIRWPECOXVVSRF-UHFFFAOYSA-N 176.259 3.224 0 50 AGAA in-vitro CCCCc1cccc(CN)c1Cl 207720857 RYALSBFADLGCAF-UHFFFAOYSA-N 197.709 3.141 0 50 AGAA CCC1CCC(C)CC1 2038467 CYISMTMRBPPERU-UHFFFAOYSA-N 126.243 3.223 0 50 AGAA in-vitro C=Cc1c(C)cc(C)cc1C 1682315 PDELBHCVXBSVPJ-UHFFFAOYSA-N 146.233 3.255 0 50 AGAA in-vitro CCCSc1ccc(C)cc1 2173396 IXOMJZNGYMCDGN-UHFFFAOYSA-N 166.289 3.497 0 50 AGAA CC(C)CCC(C)(C)Cl 2528222 SVRDRJZPEYTXKX-UHFFFAOYSA-N 148.677 3.440 0 50 AGAA in-vitro Cc1cccc(Oc2ccccc2N)c1 2533920 FIOLZDYDNLDKJZ-UHFFFAOYSA-N 199.253 3.370 0 50 AGAA CC(C)=CCC[C@H](C)C[C@@H](C)O 3132655 CUIWFRIESJGBPX-WDEREUQCSA-N 170.296 3.140 0 50 AGAA C[Si](C)(C)C(Cl)(Cl)Cl 169991467 GJDRPXAFGRVSQK-UHFFFAOYSA-N 191.561 3.234 0 50 AGAA in-vitro c1csc(-c2cccs2)c1 108094 OHZAHWOAMVVGEL-UHFFFAOYSA-N 166.270 3.477 0 50 AGAA in-vitro Cc1ccc(Nc2ccc(O)cc2)cc1 396532 PJCNSVHWHHVSMK-UHFFFAOYSA-N 199.253 3.444 0 50 AGAA CCCCCC[C@](C)(CC)C(=O)O 2578876 QJPPPIFMLKUMEW-NSHDSACASA-N 186.295 3.458 0 50 AGAA in-vitro CC(C)c1ccc(CNC2CC2)cc1 4207295 NIMZIHWYZATVSS-UHFFFAOYSA-N 189.302 3.062 0 50 AGAA in-vitro O=C1c2ccccc2C[C@@H]2CC=CC[C@@H]12 1229964 BNTGBPZTDZWKFA-WCQYABFASA-N 198.265 3.008 0 50 AGAA Cn1c2ccccc2c2ccccc21 1710634 SDFLTYHTFPTIGX-UHFFFAOYSA-N 181.238 3.332 0 50 AGAA in-vitro Cc1cc(C)cc(Br)c1 2242572 LMFRTSBQRLSJHC-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA C[C@@H]1CCCCC[C@@H]2C[C@H]12 71785492 FIVBUSZJGDDMHL-OPRDCNLKSA-N 138.254 3.223 0 50 AGAA CC(C)c1nc(C(F)(F)F)cs1 8614798 PRLMUSHZOWBWAM-UHFFFAOYSA-N 195.209 3.285 0 50 AGAA in-vitro Cc1cc(C)c2nccc(C)c2c1 37624948 HNCYZWOTJQPKTQ-UHFFFAOYSA-N 171.243 3.160 0 50 AGAA N=C1c2ccccc2-c2ccccc21 1724466 QVJLOUKVQGQPCX-UHFFFAOYSA-N 179.222 3.083 0 50 AGAA CCC/C=C\c1ccc(C(=O)O)cc1 16698265 WPYZZVKPJHDAOE-PLNGDYQASA-N 190.242 3.198 0 50 AGAA Oc1cccc2c1oc1ccccc12 33505993 ZYGJIKIEQYYOKG-UHFFFAOYSA-N 184.194 3.292 0 50 AGAA C[C@H]1CC(C)(C)c2ccc(F)c(N)c21 642885647 QOTDWFMDDNSHEJ-ZETCQYMHSA-N 193.265 3.193 0 50 AGAA CCCCCc1ccc(C)cc1O 2039651 CKGWFZQGEQJZIL-UHFFFAOYSA-N 178.275 3.433 0 50 AGAA world COc1cc(C)cc(C(F)(F)F)c1 113416153 YYHAHSWQNBUNNN-UHFFFAOYSA-N 190.164 3.022 0 50 AGAA in-vitro C[C@H]1CCC[C@@H]2C[C@@H]2CC1 71785496 BBFUJUCIDMDKFM-AEJSXWLSSA-N 138.254 3.223 0 50 AGAA O=[N+](Nc1ccccc1)c1ccccc1 98043855 CUHUQJIEZRIINV-UHFFFAOYSA-N 199.233 3.124 0 50 AGAA in-vitro CC(C)=CN(C(C)C)C(C)C 100811616 ZOKUNZHXGNMYHL-UHFFFAOYSA-N 155.285 3.029 0 50 AGAA Cc1ccc(CC(F)(F)F)cc1 1726690 DSJJCEACYWFWAH-UHFFFAOYSA-N 174.165 3.100 0 50 AGAA FC(F)(F)Sc1ccccc1 1847401 YQQKTCBMKQQOSM-UHFFFAOYSA-N 178.178 3.299 0 50 AGAA in-vitro CC(C)CCC[C@H](C)NC(C)C 2020019 NKGYBXHAQAKSSG-NSHDSACASA-N 171.328 3.199 0 50 AGAA world Cc1ccc2c3c(cccc13)C(=O)CC2 3132830 GAUXNEUCSSTBDV-UHFFFAOYSA-N 196.249 3.277 0 50 AGAA CCNc1ccc(C(F)(F)F)cc1 19909905 ZFVSSAGTWMDGJX-UHFFFAOYSA-N 189.180 3.137 0 50 AGAA in-vitro Fc1cc(Cl)cc(C(F)(F)F)c1 49588071 KLZMNQRDDPSCLS-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro C[C@@](F)(Cl)C(Cl)(Cl)Cl 59020197 XHWJTHXIDJSPNF-REOHCLBHSA-N 199.867 3.281 0 50 AGAA in-vitro CC[Si](CC)(CC)CCN1CCC1 195803754 ZUYRJOJXFSGHTG-UHFFFAOYSA-N 199.414 3.201 0 50 AGAA CCCC[C@H](C(=O)O)C1CCCC1 1690193 LRAVOQZFSQRPTM-JTQLQIEISA-N 184.279 3.068 0 50 AGAA CCCCc1ccc(O)c(C)c1 141671664 WRGWAEBYMBFFCR-UHFFFAOYSA-N 164.248 3.043 0 50 AGAA c1ccc2c(c1)[C@H]1[C@H]3C[C@H]3[C@H]2[C@@H]2C[C@@H]12 253588852 VXBMGZFCYJQSED-YOVYLDAJSA-N 182.266 3.153 0 50 AGAA CCCCC[C@@](C)(O)CCC 2164102 GDCOAKPWVJCNGI-JTQLQIEISA-N 158.285 3.118 0 50 AGAA in-vitro CCCCCC[C@@H]1CCCC1=O 2169599 JTHVYOIHZNYRCC-SNVBAGLBSA-N 168.280 3.326 0 50 AGAA in-vitro CCCc1nc2cc(Cl)ccc2[nH]1 19974546 OIIZPYFXIHFYQR-UHFFFAOYSA-N 194.665 3.169 0 50 AGAA CSc1ccc(C)c(S)c1 71791892 PSDWXGKLWHEYCV-UHFFFAOYSA-N 170.302 3.006 0 50 AGAA CCc1cc(Cl)ccc1C(C)=O 137649958 RWUXHOZQZOZFCR-UHFFFAOYSA-N 182.650 3.105 0 50 AGAA c1csc(Cc2cccs2)c1 54866 JZSRHKOFXIACDX-UHFFFAOYSA-N 180.297 3.400 0 50 AGAA c1ccc2c(c1)N[C@@H]1CCCC[C@@H]21 4532307 HYKFPJAARRNNRX-CMPLNLGQSA-N 173.259 3.138 0 50 AGAA Clc1ccnc(Cl)c1Cl 91301721 VMHZXXPDUOVTHD-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro O=C1CCCC[C@@H]1C1CCCCC1 2041202 UOBQDYFTAJKQAL-LLVKDONJSA-N 180.291 3.326 0 50 AGAA CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 4829973 JDGJLPHFRJNJMN-GARJFASQSA-N 170.296 3.094 0 50 AGAA endogenous,in-man CC1=CC[C@H](C(C)C)CC1 71768119 FAMJUFMHYAFYNU-JTQLQIEISA-N 138.254 3.389 0 50 AGAA biogenic,in-vitro CCOc1ccc(NCC(C)C)cc1 19902196 AEKUPXBJURHMEC-UHFFFAOYSA-N 193.290 3.153 0 50 AGAA CC1=CC[C@H](C[C@@H]2CCCO2)CC1 39247190 TYUJHJFKMAIWDK-RYUDHWBXSA-N 180.291 3.302 0 50 AGAA C[C@H]1CC(C)(C)c2c(F)ccc(N)c21 217693431 USXBDIZEJAVICB-ZETCQYMHSA-N 193.265 3.193 0 50 AGAA CC(C)C[C@@H](C)C[C@H](O)CC(C)C 1690315 LFEHSRSSAGQWNI-VXGBXAGGSA-N 186.339 3.466 0 50 AGAA CCCCCCO[C@@H]1CCCCO1 3121787 LMUWFXQGRIPPJK-NSHDSACASA-N 186.295 3.110 0 50 AGAA CCCC(C)(C)NCc1cccs1 123197142 PRRGDTRBNKCBSE-UHFFFAOYSA-N 197.347 3.416 0 50 AGAA in-vitro COc1cc(F)c(Cl)cc1Cl 263623750 KKKAAPQMAQXRCR-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA CCC[C@@H](C)c1ccc(C(=O)O)cc1 409675 XSYVYNBKHGSGMH-SECBINFHSA-N 192.258 3.288 0 50 AGAA C1CCC(C[C@@H]2CCCCN2)CC1 967183 WKYVKENYQAXODJ-LBPRGKRZSA-N 181.323 3.099 0 50 AGAA in-vitro N[C@H]1CCCC[C@H]1C1CCCCC1 1566646 KEHCTKVZDAEDPP-RYUDHWBXSA-N 181.323 3.084 0 50 AGAA c1ccc(OC2CCCCC2)cc1 2516856 OSAOIDIGMBDXED-UHFFFAOYSA-N 176.259 3.398 0 50 AGAA CC(C)=CCC[C@@H](C)C[C@@H](C)O 3132656 CUIWFRIESJGBPX-GHMZBOCLSA-N 170.296 3.140 0 50 AGAA Sc1nc(-c2cccs2)cs1 37637216 XQKXMSMXFMHYTE-UHFFFAOYSA-N 199.325 3.160 0 50 AGAA Cc1cc(Cl)cc2c1CCCC2=O 104506191 FUZSBMSGEASFEQ-UHFFFAOYSA-N 194.661 3.167 0 50 AGAA Nc1ccc2c(c1)Oc1ccccc1O2 778019 HEQHKDYXHRCKHZ-UHFFFAOYSA-N 199.209 3.167 0 50 AGAA Nc1cccc2c(Cl)cccc12 5331460 JRFLIJXBMJNZQP-UHFFFAOYSA-N 177.634 3.075 0 50 AGAA in-vitro c1ccc2cc(N3CCCC3)ccc2c1 32180784 LMMLREAOKVIBSO-UHFFFAOYSA-N 197.281 3.440 0 50 AGAA Cc1cccc2c(Cl)cncc12 259677981 IZEXXOKTBGNRSA-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA CC(=O)c1sc2ccccc2c1C 162006 HBTQKSGOEOVCBN-UHFFFAOYSA-N 190.267 3.412 0 50 AGAA in-vitro C/C=C(\C)C(=O)OCCCCCC 2018241 JTCIUOKKVACNCK-BJMVGYQFSA-N 184.279 3.076 0 50 AGAA CSc1cccc(C(F)(F)F)c1 2511086 ZOFFWLOMDITUHD-UHFFFAOYSA-N 192.205 3.427 0 50 AGAA in-vitro CCCC(=O)c1ccc(OCC)cc1 31893271 JXUNHAFYALYAHB-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA CCCc1ccsc1C 33952120 WACBPVASTREVAF-UHFFFAOYSA-N 140.251 3.009 0 50 AGAA in-vitro O=C1CCCCC12CCCCCC2 39254935 LHMGIZJZOJJAFA-UHFFFAOYSA-N 180.291 3.470 0 50 AGAA C1=C[C@@]23CCCC[C@@]2(C=C1)OCCC3 101082410 KZWXZXRYXARECB-QWHCGFSZSA-N 190.286 3.222 0 50 AGAA CC1CCC(c2cnc(N)s2)CC1 163733556 ZSWYVHREYHDZAL-UHFFFAOYSA-N 196.319 3.019 0 50 AGAA Cc1ccccc1-c1ccc(N)cc1 1438469 QBYQOTZDHUGJAZ-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro CCC(=O)C1(c2ccccc2)CCC1 3136793 ARAUJQAGYFJYNN-UHFFFAOYSA-N 188.270 3.087 0 50 AGAA CC(C)c1nc2ccc(N)cc2s1 4245351 HWXYBXYFYWOVAS-UHFFFAOYSA-N 192.287 3.002 0 50 AGAA in-vitro Fc1cc(Cl)cc(Cl)c1S 67794446 LJMZYTYNKKXQJV-UHFFFAOYSA-N 197.061 3.421 0 50 AGAA Cc1cc(C(F)(F)F)c(F)cc1F 67800073 UHFVAMZHMATYFJ-UHFFFAOYSA-N 196.118 3.292 0 50 AGAA C[C@H](Nc1ccccc1)c1ccccn1 798238 OTQPFEBBTYKNCP-NSHDSACASA-N 198.269 3.255 0 50 AGAA CC(C)c1cc2ccccc2[nH]1 5285179 XSRLHGSAMGVDJU-UHFFFAOYSA-N 159.232 3.291 0 50 AGAA Oc1ccccc1C1CCCC1 1600090 JHEKSKQMOBLXQS-UHFFFAOYSA-N 162.232 3.050 0 50 AGAA in-vitro C[C@H]1CC[C@H]2C[C@@H]1C2(C)C 2539613 XOKSLPVRUOBDEW-CIUDSAMLSA-N 138.254 3.079 0 50 AGAA in-vitro Clc1cc(-c2ccccc2)ccn1 2599003 MROTUXXYBNRZSG-UHFFFAOYSA-N 189.645 3.402 0 50 AGAA in-vitro CC1=C[C@@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@@H]12 254798161 MDHMZRRHTGHVSL-WUHRBBMRSA-N 170.255 3.107 0 50 AGAA Cc1cccc(C)c1C(F)(F)F 59194951 BGURHJHQZVSCHL-UHFFFAOYSA-N 174.165 3.322 0 50 AGAA c1cc(CNC2CCCCC2)cs1 7524961 CGIXKPNVDBPGFK-UHFFFAOYSA-N 195.331 3.170 0 50 AGAA CC(C)CNc1ccc(Cl)cc1 19921045 PTQOMEKCDOOALF-UHFFFAOYSA-N 183.682 3.408 0 50 AGAA in-vitro CCCCCc1ccnc(C)c1 203400609 FYLIIKRSNJXGKH-UHFFFAOYSA-N 163.264 3.123 0 50 AGAA Cc1cc(Cl)c2cccc(F)c2n1 2564318 PKLIYBDVJXLAHP-UHFFFAOYSA-N 195.624 3.336 0 50 AGAA in-vitro O=C(O)c1ccccc1-c1ccccc1 155990 ILYSAKHOYBPSPC-UHFFFAOYSA-N 198.221 3.052 0 50 AGAA in-vitro Fc1cccc2ccsc12 39088480 SIJVBIZDVKSGSG-UHFFFAOYSA-N 152.193 3.040 0 50 AGAA in-vitro CC1(C)[C]2[CH][CH][CH][C]2[C@H]2C[C@H]1C2(C)C 104302382 NMLGXFDFZDLWEG-VXGBXAGGSA-N 187.306 3.464 0 50 AGAA CCCC(=O)Nc1cc(C)ccc1C 146677 LEPMTPQUHNTEMS-UHFFFAOYSA-N 191.274 3.042 0 50 AGAA CC(=O)c1ccc(F)c2ccccc12 154529 GAMOBQXCYKWQLT-UHFFFAOYSA-N 188.201 3.182 0 50 AGAA in-vitro c1ccc2c(c1)CCc1ccccc1-2 1689949 XXPBFNVKTVJZKF-UHFFFAOYSA-N 180.250 3.452 0 50 AGAA Oc1ccc(Cl)c(C(F)(F)F)c1 1718562 ZLFPIEUWXNRPNM-UHFFFAOYSA-N 196.555 3.064 0 50 AGAA in-vitro CC(C)CCC(=O)CCC(C)C 1849978 JQCWLRHNAHIIGW-UHFFFAOYSA-N 170.296 3.428 0 50 AGAA O=Cc1ccccc1-c1cccs1 2525693 MWYVQGTVFMAUOH-UHFFFAOYSA-N 188.251 3.228 0 50 AGAA in-vitro CCC(=O)C12CC3CC(CC(C3)C1)C2 3864766 CUQIZWVVFUGCDM-UHFFFAOYSA-N 192.302 3.182 0 50 AGAA in-vitro C[C@H](N)c1cc(Cl)cc(Cl)c1 82530297 DYNJVRIGZRAWQN-YFKPBYRVSA-N 190.073 3.013 0 50 AGAA in-vitro c1ccc2c(c1)C1[C@H]3C[C@H]3C2[C@@H]2C[C@H]12 216402906 VXBMGZFCYJQSED-UGEYFSKZSA-N 182.266 3.153 0 50 AGAA CC(C)SC(=O)Nc1ccccc1 396621 FIFBHCAODLQDTA-UHFFFAOYSA-N 195.287 3.360 0 50 AGAA OCCCCCCCc1ccccc1 2384851 UXMUSYTXSNVRMW-UHFFFAOYSA-N 192.302 3.172 0 50 AGAA in-vitro c1coc(CSCc2ccco2)c1 120502 UYLKDZXJEKFFHJ-UHFFFAOYSA-N 194.255 3.306 0 50 AGAA endogenous,in-man O=C1CCCc2c1ccc1ccccc21 1706870 KBARGPSSEIXDQU-UHFFFAOYSA-N 196.249 3.359 0 50 AGAA Cc1c[nH]c2ccc(Cl)cc12 2539050 MWEBJGCQVFUVQL-UHFFFAOYSA-N 165.623 3.130 0 50 AGAA in-vitro CCC[C@H]([C@H](O)CC)[Si](C)(C)C 169827525 LCSOLXAJYGYYKM-NXEZZACHSA-N 188.387 3.266 0 50 AGAA Cc1ccc(Cl)c(Cl)c1 388384 WYUIWKFIFOJVKW-UHFFFAOYSA-N 161.031 3.302 0 50 AGAA in-vitro CCC(C)(C)C(O)C(C)(C)CC 2170640 NCBMUHCGPXSMCD-UHFFFAOYSA-N 172.312 3.220 0 50 AGAA Clc1ccc(OCC2CC2)cc1 73711335 OHSBEOTUHJXLGV-UHFFFAOYSA-N 182.650 3.129 0 50 AGAA CSc1ccc(C)cc1C 1737373 CNEKIVLPGGFVJY-UHFFFAOYSA-N 152.262 3.025 0 50 AGAA C[C@H]1CCCN(C)[C@@H]1c1ccccc1 96026881 ZSHRGPXLYZNBCR-AAEUAGOBSA-N 189.302 3.089 0 50 AGAA Cc1c(Cl)cc(F)c2c1CCCN2 1857783731 XVQJFUQFGMRIJH-UHFFFAOYSA-N 199.656 3.146 0 50 AGAA Cc1c(C=O)sc2ccccc12 162047 DRZGHNXLEQHVHB-UHFFFAOYSA-N 176.240 3.022 0 50 AGAA in-vitro C[C@H](c1cccc2ccccc12)N(C)C 2390045 AXRXYILTIWBHEP-LLVKDONJSA-N 199.297 3.462 0 50 AGAA Fc1cccc2sc(Cl)nc12 2455693 VCSYBEOXGIHVTR-UHFFFAOYSA-N 187.626 3.089 0 50 AGAA in-vitro CC(=O)c1csc2ccccc12 101099 ZTTZKDDWXHQKSY-UHFFFAOYSA-N 176.240 3.104 0 50 AGAA in-vitro CC[C@@H](C)OC(=O)Nc1ccccc1 394871 IAZMIVQLMAXXLT-SECBINFHSA-N 193.246 3.034 0 50 AGAA CCCSc1ccccc1OC 96024710 VCSXGOFEROODCE-UHFFFAOYSA-N 182.288 3.197 0 50 AGAA [C-]#[N+]c1cc(Cl)ccc1C 100000331 KVVCJUZMZATMKM-UHFFFAOYSA-N 151.596 3.199 0 50 AGAA in-vitro Cc1ccc(-c2cccc(N)c2)cc1 1074359 LCYGPGAOVHOANX-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Cc1nc2cc(Cl)c(C)cc2o1 410209 MZVRZUMWXILVOE-UHFFFAOYSA-N 181.622 3.098 0 50 AGAA CC(C)(c1ccccc1)C1CC1 3121774 IVDVVZZDOGDKGH-UHFFFAOYSA-N 160.260 3.374 0 50 AGAA CC[C@@]1(C)CCc2ccccc2C1=O 71773280 QTXDHDMDTNNZQJ-ZDUSSCGKSA-N 188.270 3.232 0 50 AGAA CCCCCC[C@@H](CC)CCO 141850700 QTJURDURBMIUFX-LLVKDONJSA-N 172.312 3.365 0 50 AGAA in-vitro O=C(O)C[C@@H]1CCC[C@@H]2CCCC[C@H]21 148797512 LZILGJHQBKWXGQ-GARJFASQSA-N 196.290 3.068 0 50 AGAA Cc1ccc(Br)cc1C 1690022 QOGHRLGTXVMRLM-UHFFFAOYSA-N 185.064 3.066 0 50 AGAA in-vitro Cc1ccc([C@@H]2CCCCCN2)s1 3735152 HTNOJSJPYSIFDC-JTQLQIEISA-N 195.331 3.261 0 50 AGAA in-vitro CC1(C)C(=O)c2ccccc2C1(F)F 84236801 UNFRJPPMTNOXKL-UHFFFAOYSA-N 196.196 3.001 0 50 AGAA in-vitro Cc1ccc2c(c1)-c1ccccc1C2=O 1058076 CCPOGGQELUULQK-UHFFFAOYSA-N 194.233 3.206 0 50 AGAA Cc1ccc(C(C)C)cc1C 1760822 MGMSKQZIAGFMRU-UHFFFAOYSA-N 148.249 3.427 0 50 AGAA in-vitro CC1=C[C@@H](C)[C@H]2CO[C@H](C(C)C)[C@H]1C2 102527084 KWFNXHGFKQKQNM-FOUMNBMASA-N 194.318 3.260 0 50 AGAA CCCCCOC(=O)CCCCC 1677789 WRFZKAGPPQGDDQ-UHFFFAOYSA-N 186.295 3.300 0 50 AGAA endogenous,in-man CC[C@H](C)C(C)(C)C 2034730 XTDQDBVBDLYELW-ZETCQYMHSA-N 114.232 3.079 0 50 AGAA CCCCc1ccc([C@H](C)N)cc1 3705627 RBWVBFNOIKOLSE-JTQLQIEISA-N 177.291 3.049 0 50 AGAA O=Nn1c2ccccc2c2ccccc21 4113983 XPKSVCWBMBPUPE-UHFFFAOYSA-N 196.209 3.324 0 50 AGAA CC(C)(N)Cc1ccc2ccccc2c1 34540372 MUSKTCTZFQZRIL-UHFFFAOYSA-N 199.297 3.120 0 50 AGAA in-vitro Fc1cc(Cl)cc2cccnc12 95704726 VRDHJZRIMIKGRW-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro CCOc1cc(Cl)c(F)cc1F 261494012 NZBATUJGLUEVEF-UHFFFAOYSA-N 192.592 3.017 0 50 AGAA CN(C)c1ccc(C(C)(C)C)cc1 2166881 SJDILFZCXQHCRB-UHFFFAOYSA-N 177.291 3.050 0 50 AGAA CCCNc1ccc(Cl)cc1F 37056672 WRSZHBJQAAQAKJ-UHFFFAOYSA-N 187.645 3.301 0 50 AGAA CCC(=O)c1c(C)cc(C)cc1C 2566138 BMMJTVCPHGOCSW-UHFFFAOYSA-N 176.259 3.205 0 50 AGAA in-vitro O=C1CCCCCCCCCCO1 389637 MVOSYKNQRRHGKX-UHFFFAOYSA-N 184.279 3.054 0 50 AGAA in-vitro Fc1cccc2c(Cl)ccnc12 2565171 NUIMKHDPMIPYFI-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro CC(=O)O[C@H]1CCCC[C@@H]1C(C)(C)C 399110 FINOAUDUYKVGDS-QWRGUYRKSA-N 198.306 3.154 0 50 AGAA Cc1cc2nc(S)sc2cc1C 45237237 FFQWZJULSCUVRK-UHFFFAOYSA-N 195.312 3.202 0 50 AGAA in-vitro C[C@@H](O)CCCCCc1ccccc1 70770814 JAMXBYPXXIAEQV-GFCCVEGCSA-N 192.302 3.170 0 50 AGAA c1ccc(-c2ncc3ccccn23)cc1 145284 BLGGTXOVNVHSSV-UHFFFAOYSA-N 194.237 3.001 0 50 AGAA in-vitro CCC[C@H](C)C(=O)[C@@H](C)CC 2166567 HIYIOWIWNUWNKQ-IUCAKERBSA-N 156.269 3.038 0 50 AGAA C[C@H]1C[C@@H](C)C[C@H](C2CCCCC2)N1 708049702 NFSFJEXNXXCIJT-NTZNESFSSA-N 195.350 3.343 0 50 AGAA Clc1cc2occc2c(Cl)n1 39369289 ACNXCJXVMOWCRQ-UHFFFAOYSA-N 188.013 3.135 0 50 AGAA CC(C)Oc1ccc(F)c(Cl)c1 143449232 GOYKODLCLIJAGN-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA Fc1cc(Cl)ccc1Cl 403163 BJQTYCQGIXZSNM-UHFFFAOYSA-N 164.994 3.133 0 50 AGAA in-vitro C[C@@H]1C[C@@H](C)N[C@@H](C2CCCCC2)C1 708049701 NFSFJEXNXXCIJT-NQBHXWOUSA-N 195.350 3.343 0 50 AGAA c1ccc2c(c1)ccc1cc[nH]c12 1564652 HIYWOHBEPVGIQN-UHFFFAOYSA-N 167.211 3.321 0 50 AGAA Cc1[nH]c2c(C)cccc2c1C 1581014 USKKDNORVCJALM-UHFFFAOYSA-N 159.232 3.093 0 50 AGAA in-vitro C[C@H](CN)c1ccc(C(C)(C)C)cc1 19726058 JRTKZRUOKWPZDA-SNVBAGLBSA-N 191.318 3.046 0 50 AGAA C[C@H]1CC[C@@H](C)C[C@H]1C 40135785 VCJPCEVERINRSG-HRDYMLBCSA-N 126.243 3.079 0 50 AGAA in-vitro CC/C=C\CC[C@H]1CCC(=O)C1 43763534 GOJJUULPLKWFPP-XOULXFPDSA-N 166.264 3.102 0 50 AGAA CC(C)C[C@@H](C)N[C@H](C)CC(C)C 1679561 WNOMKCAADBZQOV-VXGBXAGGSA-N 185.355 3.445 0 50 AGAA in-vitro Cc1ccc([C@H](O)c2ccccc2)cc1 2140967 IHASOVONMUHDND-CQSZACIVSA-N 198.265 3.077 0 50 AGAA CCCCSCC(C)C 2166616 PWXRDOSRCIGJDM-UHFFFAOYSA-N 146.299 3.176 0 50 AGAA CC(C)(C)NCc1ccc(Cl)cc1 4644870 GICVKQRXOJHCOJ-UHFFFAOYSA-N 197.709 3.228 0 50 AGAA OCc1ccc2oc3ccccc3c2c1 5124495 ZMBVDFRNENAAKX-UHFFFAOYSA-N 198.221 3.078 0 50 AGAA OC1(C2CCCCC2)CCCCC1 25624556 PVSNMDAHWMHSBD-UHFFFAOYSA-N 182.307 3.262 0 50 AGAA CCC(CC)c1ccc(N)cc1 95628726 WOXNGJUSPBDXDU-UHFFFAOYSA-N 163.264 3.172 0 50 AGAA in-vitro Cc1cc(Cl)cc(Cl)c1F 149603808 GSCWHXKTPRMGSF-UHFFFAOYSA-N 179.021 3.441 0 50 AGAA CCCCCc1ccc(C=O)cc1 2029775 NQVZPRUSNWNSQH-UHFFFAOYSA-N 176.259 3.232 0 50 AGAA CC(C)[C@@H]1CCc2ccccc2C1=O 4530508 QIPFDLNTNZBKOU-NSHDSACASA-N 188.270 3.088 0 50 AGAA in-vitro CC(C)CNCc1ccccc1Cl 6883656 AXXMGIIZNWHLFL-UHFFFAOYSA-N 197.709 3.086 0 50 AGAA CCc1nc2ccc(Cl)cc2o1 36438216 GWVZBQGQQUJCCT-UHFFFAOYSA-N 181.622 3.044 0 50 AGAA in-vitro Fc1cc(Cl)c2cnccc2c1 141906292 OKJGMKGYRXNFHN-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA Fc1c(Cl)ccc(Cl)c1F 216495680 QDHPLDUYQJGJKC-UHFFFAOYSA-N 182.984 3.272 0 50 AGAA C/C(=C\[S@@](=O)C(C)(C)C)C(C)C 71257130 ICNMACVNZVFUNE-CRALRDPISA-N 188.336 3.093 0 50 AGAA Cc1cc(C)c(C)c(F)c1C 95080150 XXSPFPNNWZROCK-UHFFFAOYSA-N 152.212 3.059 0 50 AGAA Cc1nc2ccc3ccccc3c2o1 182010 JKYSRHYQAVELLH-UHFFFAOYSA-N 183.210 3.289 0 50 AGAA in-vitro CC(C)(C)c1ccc(O)c(Cl)c1 394749 PRLINSMUYJWPBL-UHFFFAOYSA-N 184.666 3.343 0 50 AGAA in-vitro Cc1ccc(-c2ccccn2)cc1 2564038 KJNZQKYSNAQLEO-UHFFFAOYSA-N 169.227 3.057 0 50 AGAA in-vitro CCCCCC(=O)N(CC)CCCC 15784531 OXONHPWVTYLKAF-UHFFFAOYSA-N 199.338 3.215 0 50 AGAA CCP(=O)(CC)c1cccc(C)c1 301407 PIFZSNPCQATVGP-UHFFFAOYSA-N 196.230 3.023 0 50 AGAA CCc1cccc2ccccc12 1689600 ZMXIYERNXPIYFR-UHFFFAOYSA-N 156.228 3.402 0 50 AGAA in-vitro CC(C)[C@@H](C)c1ccccc1 2169570 NQRMTOKLHZNAQH-SNVBAGLBSA-N 148.249 3.446 0 50 AGAA in-vitro Clc1cccc([C@@H]2CCCCN2)c1 2577405 FIOGYMLOBKQNHE-NSHDSACASA-N 195.693 3.155 0 50 AGAA in-vitro Fc1cccc2c(Cl)nccc12 82766575 HPKPOKQSRYDGAM-UHFFFAOYSA-N 181.597 3.027 0 50 AGAA in-vitro c1ccc2c(c1)CCc1ccccc1C2 1760834 PJQCANLCUDUPRF-UHFFFAOYSA-N 194.277 3.376 0 50 AGAA in-vitro Fc1cccc(Cl)c1C(F)F 96024796 BYDKVPGJYJUHQU-UHFFFAOYSA-N 180.556 3.417 0 50 AGAA Cc1cccc2c1N[C@H](C)C[C@@H]2C 1293503 WHMVYUBNTUXFMP-VHSXEESVSA-N 175.275 3.303 0 50 AGAA CCCCCC1CCC(C(=O)O)CC1 1697889 RVLAXPQGTRTHEV-UHFFFAOYSA-N 198.306 3.458 0 50 AGAA in-vitro CN[C@@H](C)c1cccc2ccccc12 2508328 YYETYHLXPGYQPZ-JTQLQIEISA-N 185.270 3.120 0 50 AGAA in-vitro CC(C)c1ccc(Cl)c(C(=O)O)c1 36532768 MXEPLXPXXYZIPE-UHFFFAOYSA-N 198.649 3.162 0 50 AGAA in-vitro CCCCNc1ccc(C(C)=O)cc1 4622139 IKCJPNPQDRZXHN-UHFFFAOYSA-N 191.274 3.101 0 50 AGAA Cc1cccc(-c2cccc(CO)c2)c1 1259657 MBKQKCTWSSMQGW-UHFFFAOYSA-N 198.265 3.154 0 50 AGAA in-vitro CCC(=O)c1cc(C)c(C)cc1C 24542175 SZRQRVZXMWRVDM-UHFFFAOYSA-N 176.259 3.205 0 50 AGAA CCOC(=O)[C@H](CC)C1=CCCCC1 4577431 ZVLKCNVKMAUQOB-LLVKDONJSA-N 196.290 3.076 0 50 AGAA in-vitro Fc1cc(Cl)ccc1C(F)(F)F 55161541 VRVYSPQZUGVNKJ-UHFFFAOYSA-N 198.546 3.498 0 50 AGAA in-vitro CCC(=O)[C@@H](CC)c1ccc(C)cc1 2043721 BFKWOJUMLYZWEE-LBPRGKRZSA-N 190.286 3.468 0 50 AGAA ClC1=C[C@H]2[C@H]3C=CC=C[C@@H](C=C3)[C@H]12 216350986 GQWKGKPBZQJYJG-GMOBBJLQSA-N 190.673 3.283 0 50 AGAA CCCCC[C@H](O)CCCC 1765470 SZMNDOUFZGODBR-SNVBAGLBSA-N 158.285 3.118 0 50 AGAA in-vitro Cc1ccccc1C(=O)c1ccccc1 1694419 CKGKXGQVRVAKEA-UHFFFAOYSA-N 196.249 3.226 0 50 AGAA Cc1cc(C)c2ccc(C)nc2c1 32099257 KUDYKIJCJSRIBX-UHFFFAOYSA-N 171.243 3.160 0 50 AGAA in-vitro C=Cc1cc(C(F)(F)F)ccc1F 71790041 GOJAEEVORJLQKK-UHFFFAOYSA-N 190.139 3.488 0 50 AGAA in-vitro CCCOc1ccc(Cl)c(C)c1 141879822 KRDNPKAVXYXNFV-UHFFFAOYSA-N 184.666 3.437 0 50 AGAA CCOc1cc(C)c(N)cc1C(C)C 309242 GLTKKDBHJQEFBK-UHFFFAOYSA-N 193.290 3.099 0 50 AGAA in-vitro CCC[C@@H]1CCCC[C@H]1CC(=O)O 395727 OOSUDHWNRPITAQ-ZJUUUORDSA-N 184.279 3.068 0 50 AGAA CCCN(CCC)c1ccccc1 1687132 MMFBQHXDINNBMW-UHFFFAOYSA-N 177.291 3.313 0 50 AGAA c1ccc(-c2cccs2)cc1 1845652 PJRGDKFLFAYRBV-UHFFFAOYSA-N 160.241 3.415 0 50 AGAA in-vitro CCCCCC(=O)c1ccc(N)cc1 2007837 YDQJFPLRVSPPGE-UHFFFAOYSA-N 191.274 3.032 0 50 AGAA in-vitro CCc1cccc2cc(OC)ccc12 2143410 ZWHXIACBBBVCQL-UHFFFAOYSA-N 186.254 3.411 0 50 AGAA Cc1ccc(NCC(C)C)cc1F 19955747 NZHMQFHOMRKBDW-UHFFFAOYSA-N 181.254 3.202 0 50 AGAA BrC1=C2CCC[C@@H]2CC1 71786105 FNCMNVJZDPKOOJ-ZCFIWIBFSA-N 187.080 3.229 0 50 AGAA CCCC[C@@H](C(=O)O)C1CCCC1 2044168 LRAVOQZFSQRPTM-SNVBAGLBSA-N 184.279 3.068 0 50 AGAA CC(C)(C)P(CCN)C(C)(C)C 43199407 DZDGRVHIUYIMDS-UHFFFAOYSA-N 189.283 3.024 0 50 AGAA CCCC1CCC([C@@H](C)C(=O)O)CC1 86717315 OBLRHNHSBRHPRN-KPPDAEKUSA-N 198.306 3.314 0 50 AGAA CCC[C@H](C)c1ccc(C(=O)O)cc1 409676 XSYVYNBKHGSGMH-VIFPVBQESA-N 192.258 3.288 0 50 AGAA Cc1cc(C)c(Br)c(C)c1 1081252 RRTLQRYOJOSPEA-UHFFFAOYSA-N 199.091 3.374 0 50 AGAA CC(=O)c1c(C)c(C)c(C)c(C)c1C 1852605 CTTYWXDVWGKHKJ-UHFFFAOYSA-N 190.286 3.431 0 50 AGAA CCCC[C@@H](C(=O)O)C1=CCCCC1 5554189 ZTXTUIUYIXIUQV-LLVKDONJSA-N 196.290 3.378 0 50 AGAA FC(F)=C[C@@H]1C[C@H]2CC[C@H]1C2 100363345 KLUUNJKFMSNFBP-FXQIFTODSA-N 158.191 3.203 0 50 AGAA in-vitro CCCCOC(C)(C)OCCCC 1688906 CXBFTMAIVDLZLG-UHFFFAOYSA-N 188.311 3.356 0 50 AGAA CCCCCOc1ccc(C=O)cc1 1695467 YAPVGSXODFOBBR-UHFFFAOYSA-N 192.258 3.068 0 50 AGAA in-vitro CCCCC/C=C\C=C/C(=O)OCC 31308622 OPCRGEVPIBLWAY-XESWYYRISA-N 196.290 3.242 0 50 AGAA CC[C@@H](C)NCc1ccccc1Cl 8326037 AXSGEXKTBMNPPT-SECBINFHSA-N 197.709 3.228 0 50 AGAA in-vitro Brc1cccc(C2CC2)c1 54959949 BCBNVQYWODLZSI-UHFFFAOYSA-N 197.075 3.327 0 50 AGAA in-vitro Clc1ccc(Br)s1 1840973 ZFAJPWYXLYGUJU-UHFFFAOYSA-N 197.484 3.164 0 50 AGAA in-vitro Cc1ccc2c(c1)[C@H]1CCCC[C@@H]1N2 2292592 GVYJONDNSWCNHQ-PWSUYJOCSA-N 187.286 3.447 0 50 AGAA CC(C)(C)c1ccc2c(c1)CCC2=O 22001941 IIJPVOVAVTZFRH-UHFFFAOYSA-N 188.270 3.113 0 50 AGAA Cc1ccccc1NC(C)(C)C 32146851 WXKZVDJCDSIHKG-UHFFFAOYSA-N 163.264 3.205 0 50 AGAA C[C@H]1CCCC(C)(C)CCC1=O 45027933 OSJZBZPBSSATMP-VIFPVBQESA-N 168.280 3.182 0 50 AGAA CC(=O)O[C@H](C)[C@@H](C)C1CCCCC1 409767 CPCJYUWULOIYBI-NXEZZACHSA-N 198.306 3.154 0 50 AGAA COc1cc(C)cc(C(F)F)c1C 263624592 RUUUOOFHZZVYCA-UHFFFAOYSA-N 186.201 3.250 0 50 AGAA C1=C[C@@H](Oc2ccccc2)CCC1 34540507 MOFIAIIHVQAKMD-GFCCVEGCSA-N 174.243 3.174 0 50 AGAA CC(C)C1CCC([C@@H](C)C(=O)O)CC1 86717909 QBAAFBWPEJVFEG-KPPDAEKUSA-N 198.306 3.170 0 50 AGAA c1ccc2c(c1)CNc1ccccc1O2 356516 YUFONPPSLOZSAT-UHFFFAOYSA-N 197.237 3.404 0 50 AGAA in-vitro CC(=O)c1cc(Cl)ccc1Cl 1693393 CYNFEPKQDJHIMV-UHFFFAOYSA-N 189.041 3.196 0 50 AGAA in-vitro CC1=Nc2ccccc2C1(C)C 3860805 FLHJIAFUWHPJRT-UHFFFAOYSA-N 159.232 3.070 0 50 AGAA in-vitro C=CC(=O)OCC[C@H](C)CC(C)(C)C 4976003 FIXKCCRANLATRP-JTQLQIEISA-N 198.306 3.178 0 50 AGAA CCCC[C@@H]1NCCc2ccccc21 5310159 NEMBFAJWTUSZDU-ZDUSSCGKSA-N 189.302 3.064 0 50 AGAA Oc1cccc(CNc2ccccc2)c1 16576886 ZPLBVHYGJXHULA-UHFFFAOYSA-N 199.253 3.004 0 50 AGAA in-vitro CC(C)(C)OC(=O)Oc1ccccc1 388151 UXWVQHXKKOGTSY-UHFFFAOYSA-N 194.230 3.001 0 50 AGAA CC(C)C(=O)c1c[nH]c2ccccc12 561038 LPQKIWOJXOTFMA-UHFFFAOYSA-N 187.242 3.007 0 50 AGAA in-vitro Cc1cc(C=O)c(C)n1C1CCCC1 4476041 VEJZOGKWLNXARJ-UHFFFAOYSA-N 191.274 3.033 0 50 AGAA in-vitro C[C@H](O)c1cc(Cl)ccc1Cl 410249 RDMKUSDLLGKMCK-YFKPBYRVSA-N 191.057 3.047 0 50 AGAA in-vitro CC(C)CSCC(C)C 1586753 CMWSRWTXVQLHNX-UHFFFAOYSA-N 146.299 3.032 0 50 AGAA CCC(=O)c1ccc(CC(C)C)cc1 2144727 GPZIKPBHFMNTOH-UHFFFAOYSA-N 190.286 3.478 0 50 AGAA in-vitro C=C(C[C@H](CC)CCCC)C(=O)O 5821737 FXTXRXXCMFFRTL-SNVBAGLBSA-N 184.279 3.234 0 50 AGAA FC(F)(F)c1sccc1Cl 67802882 RKERFDGHTJHRNL-UHFFFAOYSA-N 186.585 3.420 0 50 AGAA Cc1cc(C(F)(F)F)cnc1Cl 85384890 SLNHGSGBIBLZPB-UHFFFAOYSA-N 195.571 3.062 0 50 AGAA in-vitro CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C 4521484 XHXUANMFYXWVNG-USWWRNFRSA-N 198.306 3.010 0 50 AGAA in-vitro Clc1cc(Cl)nc(Cl)c1 158339 FJNNGKMAGDPVIU-UHFFFAOYSA-N 182.437 3.042 0 50 AGAA in-vitro Cc1csc(C(F)(F)F)c1 67802883 YBROCCPNPCFMCI-UHFFFAOYSA-N 166.167 3.075 0 50 AGAA C[C@]1(O)CCCCC12CCCCC2 225825868 WQGLFRCXIMPVEQ-NSHDSACASA-N 182.307 3.262 0 50 AGAA CCC(=O)Nc1ccc(C(C)C)cc1 1016943 HSQGZADLZGLGAK-UHFFFAOYSA-N 191.274 3.159 0 50 AGAA Cc1ccc(N)cc1-c1ccccc1 32002754 COYWNBKOPFAEDG-UHFFFAOYSA-N 183.254 3.244 0 50 AGAA in-vitro Cc1ccc2c(Cl)ccnc2c1 32099454 SLBWENCMEQRYEG-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA in-vitro C1CCCCCCNCCCCC1 4787588 UFADJPZTTUWZMP-UHFFFAOYSA-N 183.339 3.491 0 50 AGAA in-vitro C1=C[C@@]23CCCC[C@]2(C=C1)CCCO3 43198885 KZWXZXRYXARECB-CHWSQXEVSA-N 190.286 3.222 0 50 AGAA CC(C)Oc1cc(F)cc(Cl)c1 199354020 WTTVNJXTERASPE-UHFFFAOYSA-N 188.629 3.266 0 50 AGAA COc1c(Cl)cc(F)cc1Cl 144146350 AOKAKNXIRSKHCI-UHFFFAOYSA-N 195.020 3.141 0 50 AGAA Sc1c(Cl)cccc1Cl 407082 JBISHCXLCGVPGW-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA in-vitro Cc1ccc(C(C)C)cc1 968246 HFPZCAJZSCWRBC-UHFFFAOYSA-N 134.222 3.118 0 50 AGAA in-man,metabolite c1cc(CN2CCCCCC2)cs1 4990143 SBOVVXWUQDBYRG-UHFFFAOYSA-N 195.331 3.124 0 50 AGAA C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O 13829462 JLPUXFOGCDVKGO-GRYCIOLGSA-N 182.307 3.118 0 50 AGAA endogenous,in-man CC(C)(C)C1=C[C@H]2CCC[C@@H]12 71785555 CXCKEHRPYFRSGP-RKDXNWHRSA-N 150.265 3.389 0 50 AGAA C[C@](F)(Cl)C(Cl)(Cl)Cl 2529925 XHWJTHXIDJSPNF-UWTATZPHSA-N 199.867 3.281 0 50 AGAA in-vitro CC(C)c1ccccc1S 21303075 QEDRUXIMTJVXFL-UHFFFAOYSA-N 152.262 3.099 0 50 AGAA in-vitro CC(C)N(c1ccccc1)C(C)C 1850842 OVSARSKQWCLSJT-UHFFFAOYSA-N 177.291 3.310 0 50 AGAA CCCCN[C@@H](C)c1ccccc1 2037271 SHHMVRIBSOJMCK-NSHDSACASA-N 177.291 3.137 0 50 AGAA in-vitro Sc1ccc(Cl)cc1Cl 167078 FGBVJFREPSJSNG-UHFFFAOYSA-N 179.071 3.282 0 50 AGAA in-vitro CCCc1cc2ccccc2o1 1225162 UKYIWGPUGDLWFB-UHFFFAOYSA-N 160.216 3.385 0 50 AGAA C[C@H]1C[C@@H](C2CCCCC2)N[C@H](C)C1 708049704 NFSFJEXNXXCIJT-WZRBSPASSA-N 195.350 3.343 0 50 AGAA C/C=C\CCCCC 54962117 ILPBINAXDRFYPL-HYXAFXHYSA-N 112.216 3.143 0 50 AGAA Cc1cnc(Cl)c2ccccc12 82766573 VQGCJKJYRGWVHE-UHFFFAOYSA-N 177.634 3.197 0 50 AGAA C[C@@H]1CCc2[nH]c3ccccc3c2C1 1015874 RPHFTDJMHACDKH-SECBINFHSA-N 185.270 3.293 0 50 AGAA CC(C)(C)c1cc(Cl)ccc1O 32149319 YLSXYZWJAZVUBD-UHFFFAOYSA-N 184.666 3.343 0 50 AGAA in-vitro C1=C[C@@]23C=C[C@@]2(C=C1)CCCC3 101080830 PATIUEOBXCLCSQ-VXGBXAGGSA-N 158.244 3.229 0 50 AGAA Clc1cccc(N2CCCCC2)c1 38392601 YJBPOWXASJSUON-UHFFFAOYSA-N 195.693 3.330 0 50 AGAA CCCCCC[C@H]1CCCC(=O)O1 4529333 YZRXRLLRSPQHDK-JTQLQIEISA-N 184.279 3.053 0 50 AGAA endogenous,in-man Cc1cccc(C)c1Oc1ccncc1 44124664 OMKBWGUTXMSDFK-UHFFFAOYSA-N 199.253 3.491 0 50 AGAA FC(F)(F)CC(F)(Cl)Cl 2578124 JBSUEXFKGWKQFC-UHFFFAOYSA-N 184.947 3.040 0 50 AGAA CNc1ccc(Cl)c(Cl)c1 167054 DUSNCFKVMGTTFK-UHFFFAOYSA-N 176.046 3.035 0 50 AGAA in-vitro C1=Nc2ccccc2-c2ccccc2N1 200922 FOXFAVLYBRUMDG-UHFFFAOYSA-N 194.237 3.439 0 50 AGAA CC(C)[C@]1(C)CC(=O)[C@H]2C[C@H]1C2(C)C 101144420 BGUBTWNMUSSWQK-CDMKHQONSA-N 194.318 3.284 0 50 AGAA CC(=O)c1cccc2ccccc12 1688258 QQLIGMASAVJVON-UHFFFAOYSA-N 170.211 3.042 0 50 AGAA in-vitro