smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@H]1SC(CC(C)C)=N[C@@H]1C 95618192 VRMJLCZXVASWQJ-RKDXNWHRSA-N 185.336 3.345 0 1 AGAF endogenous,in-man C[C@H]1CCCC/C=C/CCCC(=O)O1 164886775 LDWZVYJMOWTMFA-FWEMWIAWSA-N 196.290 3.219 0 1 AGAF CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)O 2356819914 FGICJBJKUKFFSF-MNOVXSKESA-N 196.290 3.256 0 1 AGAF CC(C)=CCCC(C)=C[C@@H](C)O 2356392076 NYPOJSCNHYUZRG-LLVKDONJSA-N 168.280 3.060 0 1 AGAF CCOCc1cccc2[nH]c(C)cc12 2356678500 JIGKHLBMYBOVCR-UHFFFAOYSA-N 189.258 3.013 0 1 AGAF CCC=CCCOC(=O)C=CCCC 2356294110 WAZKUHYKUCORDK-UHFFFAOYSA-N 196.290 3.242 0 1 AGAF CC[C@H](C)C1=N[C@H](C)[C@@H](CC)S1 95618188 RFBWQYHRQKASFM-DJLDLDEBSA-N 185.336 3.345 0 1 AGAF endogenous,in-man Cc1cccc([C@@H](C)C2CC2)c1O 1772588196 WALJGXCTAYUMEC-VIFPVBQESA-N 176.259 3.214 0 1 AGAF O=NC/C=C/c1ccc(Cl)cc1 169722618 YKGZDUMVGREJIQ-OWOJBTEDSA-N 181.622 3.120 0 1 AGAF CCC(CC)=C1CC=CC1 197197906 MCCZQJPZALVERW-UHFFFAOYSA-N 136.238 3.453 0 1 AGAF CC(C)[C@@H]1CC[C@H](C)[C@@H]1C 100778613 MKEWIKKSNRXXFU-GUBZILKMSA-N 140.270 3.325 0 1 AGAF endogenous,in-man CC(=O)OC[C@H]1CC[C@H](C(C)C)CC1 142065050 QYUMSTUEOGDSKI-TXEJJXNPSA-N 198.306 3.012 0 1 AGAF C[C@@]12CCCC[C@@]13[C@H]1C[C@@H]2C[C@H]13 238738933 MWKLDMFBNRCDPE-KZZRWZIVSA-N 162.276 3.223 0 1 AGAF CC(=O)O[C@@]1(C(C)C)CC=C(C)CC1 2037557 BFCBRSFYYLSTAA-LBPRGKRZSA-N 196.290 3.075 0 1 AGAF CC1=CC[C@@H](C)[C@@H](C)[C@@]12C=C[C@H](C)O2 6030732 WYTVJTNOJJKEEQ-GWNIPJSYSA-N 192.302 3.322 0 1 AGAF in-man CCC[C@H]1CC[C@@H](C)C1 79162943 HRSBIYASWAILIF-BDAKNGLRSA-N 126.243 3.223 0 1 AGAF C=C/C=C\C=C\[P@H](=O)/C=C/C 28092649 FQCBFCKBIMOEJL-JIDSLHQUSA-N 168.176 3.336 0 1 AGAF Cc1ccc2nc(C3=CCCC3)[nH]c2c1 586883471 KAYMBKCVYZRSPB-UHFFFAOYSA-N 198.269 3.439 0 1 AGAF C[C@@H]1CC2=CCC[C@@H]3CCC[C@H](C1)N23 2356645127 GKCAPZDBPLRKGW-NQBHXWOUSA-N 191.318 3.317 0 1 AGAF C1=CCC2=Nc3ccccc3C2=C1 100075470 UFLWECJWSGWVHB-UHFFFAOYSA-N 167.211 3.116 0 1 AGAF in-vitro CCCCC=CC[C@@H](C(=O)O)C(C)C 2356872946 ZCECLCUTNXLMPZ-LLVKDONJSA-N 198.306 3.480 0 1 AGAF CC(C)c1cc2c3c(cccc3n1)CC2 587214620 VKMYBECLWBEHEB-UHFFFAOYSA-N 197.281 3.457 0 1 AGAF CC1=CCCC(C)(C)[C@@H]1C=C[C@@H](C)O 2356461686 PWDOJWCZWKWKSE-VXGBXAGGSA-N 194.318 3.306 0 1 AGAF C[C@@H]1C[C@H]2CC[C@@H]1SC2(C)C 238742968 TVPJGSSHSKSSQV-HLTSFMKQSA-N 170.321 3.317 0 1 AGAF CC(C)CCC[C@@H](C)CCOC=O 5758713 AGARWNGUJKCDII-LLVKDONJSA-N 186.295 3.012 0 1 AGAF C[C@H]1CCC[C@@]2(C)CCCC[C@@]12O 15253565 JLPUXFOGCDVKGO-QJPTWQEYSA-N 182.307 3.118 0 1 AGAF endogenous,in-man Fc1sc2c(c1F)[C@@H]1CC[C@@H]2C1 101159590 AZGCQKXBHQVHFX-RFZPGFLSSA-N 186.226 3.391 0 1 AGAF CC[C@H]1CCC[C@H](C)[C@@H]1C 81139331 VJIJHYHFBLLMQS-GUBZILKMSA-N 140.270 3.469 0 1 AGAF C[C@H]1CC[C@H](CCCC(=O)O)CC1 100938680 BDRQJJVKWXGAKS-AOOOYVTPSA-N 184.279 3.068 0 1 AGAF C/C=C\CC1=CC=CCC1 238771812 KRIFSZAXQKBLQM-IHWYPQMZSA-N 134.222 3.229 0 1 AGAF C/C(=C\c1ccccn1)c1ccccn1 5582027 NRFVWCSJDVRCTD-ZHACJKMWSA-N 196.253 3.037 0 1 AGAF CC[C@@H](C)C[C@@H](C)C=C(C)C(=O)O 2356719837 JFYAXXZUKVGZAG-RKDXNWHRSA-N 184.279 3.090 0 1 AGAF CCC[C@H](C)[C@H]1OC(=O)[C@@H](C)C[C@@H]1C 14556323 AZBHSLUQWMFDHU-XWLWVQCSSA-N 198.306 3.010 0 1 AGAF C=Cc1[nH]ccc2c3ccccc3nc1-2 100705638 LXQSIICQACNSSW-UHFFFAOYSA-N 194.237 3.311 0 1 AGAF C[C@H]1C=CCCO[C@@H]1c1ccccc1 7992304 QXNOPRHAWQNIHM-AAEUAGOBSA-N 188.270 3.340 0 1 AGAF C[C@H]1CCC=CC2=CCC[C@@H]21 2356789834 DTYBVRGJZULQSE-GXSJLCMTSA-N 148.249 3.309 0 1 AGAF CCCCC[C@@H]1CCS1 14649586 STTHTRUJSZSIDQ-MRVPVSSYSA-N 144.283 3.072 0 1 AGAF Cc1ccc(C)n2c1nc1ccccc12 1637729 WDJODMMCUIFZJS-UHFFFAOYSA-N 196.253 3.104 0 1 AGAF CCCCCCc1cc(C)cc(=O)o1 38338912 SBXDFLJHTJDVBR-UHFFFAOYSA-N 194.274 3.071 0 1 AGAF C/C=C(/C)C(C)(C)CC 85541309 WDLGLTFOBAKTPU-VURMDHGXSA-N 126.243 3.389 0 1 AGAF biogenic,in-vitro CN1c2cccc3cccc(c23)[C@H]1N=O 169687481 PCEVUWRKIPJSQW-LBPRGKRZSA-N 198.225 3.055 0 1 AGAF C[C@@H]1CC2=CCC[C@@H]3CCC[C@@H](C1)N23 2356645128 GKCAPZDBPLRKGW-WZRBSPASSA-N 191.318 3.317 0 1 AGAF C=Cc1nc2cccc3c2c(c1C)CC3 587212447 AADNYYLFGAQHCC-UHFFFAOYSA-N 195.265 3.285 0 1 AGAF C/C=C/[C@H]1CC[C@H](C)CC1 238751626 YDFSNGYYRPSYIJ-LDYOUVJNSA-N 138.254 3.389 0 1 AGAF CCCCC=CCCC[C@@H](C)O 2356688290 URTNVXMNWNBRFL-LLVKDONJSA-N 170.296 3.284 0 1 AGAF CC/C=C\c1ccc(OC)cc1 17328710 XDQBFRZHMLRPGN-PLNGDYQASA-N 162.232 3.118 0 1 AGAF C[C@H]1CC=C2C(C)(C)CC=C[C@@]2(C)O1 15169220 HUXGOQHTDHIKSS-GXFFZTMASA-N 192.302 3.466 0 1 AGAF endogenous,in-man CO[C@@H]1C=C(C)CC[C@@H]1C(C)C 40835003 BBVRHQWSUQMSQI-GHMZBOCLSA-N 168.280 3.014 0 1 AGAF CC1=C[C@H]2CCC[C@H]3CCC[C@H](C1)N23 85867597 DBXKJEFGYDXYLD-YNEHKIRRSA-N 191.318 3.112 0 1 AGAF CC[C@H]1CC[C@H](C)C[C@@H]1C 90415568 KRFHQQXJAGLZLP-GUBZILKMSA-N 140.270 3.469 0 1 AGAF C/C=C/C1CCC(C)CC1 85530467 YDFSNGYYRPSYIJ-ONEGZZNKSA-N 138.254 3.389 0 1 AGAF biogenic,in-vitro O=NC1=C(Cc2ccco2)CCC1 169687408 JHLXQAKYLVAXTQ-UHFFFAOYSA-N 177.203 3.027 0 1 AGAF CC12CCC(CC1)C(C)(C)COC2 39432324 PSMFFFUWSMZAPB-UHFFFAOYSA-N 182.307 3.239 0 1 AGAF C=CC=CCCCCCCCCO 2356664267 OIMIXJLPIJKPDM-UHFFFAOYSA-N 182.307 3.452 0 1 AGAF CC1C=C2CCCC3CCCC(=C1)N23 238747913 BQWAPIDLKAOETA-UHFFFAOYSA-N 189.302 3.442 0 1 AGAF O/C(=C/c1ccccn1)c1ccccc1 100055203 IXQUHMXYFKDBDA-JLHYYAGUSA-N 197.237 3.138 0 1 AGAF CCC(C)=CCC[C@@H](CC)OC(C)=O 2356468103 QRZWIFRIDCAACK-GFCCVEGCSA-N 198.306 3.465 0 1 AGAF CC[C@@H]1CCC[C@@]2(CC[C@@H](CC)O2)O1 232406410 IWEQWVHHNRXINS-IJLUTSLNSA-N 198.306 3.251 0 1 AGAF CCC[C@H](C)OC(=O)C(C)=CC(C)C 2356462797 FSYDYWBQQJBBIE-NSHDSACASA-N 198.306 3.321 0 1 AGAF C1=CC2=Nc3ccccc3C2=CC1 38792129 YWYHKRGWAKXZRM-UHFFFAOYSA-N 167.211 3.116 0 1 AGAF in-vitro CCC(CC)[C@@H](C)CCOC(C)=O 145507991 NCHJIJCRXQRDGU-VIFPVBQESA-N 186.295 3.012 0 1 AGAF CC=CCC=CCCCC(=O)OCC 2356520044 XTUOQUYAVAZBQW-UHFFFAOYSA-N 196.290 3.242 0 1 AGAF CC[C@H](C)/C=C/CC[C@H](C)C(=O)O 33820255 UNJOGCWDIKMFQI-MLXLLJIISA-N 184.279 3.090 0 1 AGAF CN1c2ccccc2Cc2ccccc21 33835546 VDWAQPIHXBRGGA-UHFFFAOYSA-N 195.265 3.359 0 1 AGAF C/C1=C\C[C@H](O)CC/C(C)=C/CC1 299838907 OVKJZLINCLLSDN-UJNHSIDWSA-N 180.291 3.204 0 1 AGAF CCO[C@@H]1C=C(C)CC[C@H]1C(C)C 96014359 IGDOLPGZDYSOBC-NWDGAFQWSA-N 182.307 3.404 0 1 AGAF CC=CC=CCC[C@@H](O)CCC 2356784729 PVDUGLJIWLTBQL-NSHDSACASA-N 168.280 3.060 0 1 AGAF C[C@@H]1C=CCCO[C@@H]1c1ccccc1 7992303 QXNOPRHAWQNIHM-YPMHNXCESA-N 188.270 3.340 0 1 AGAF CCCCCCC1=CC(=O)OC1(C)C 39168989 AFNLCIRNNKTJRR-UHFFFAOYSA-N 196.290 3.219 0 1 AGAF C/C1=C\C=C[C@H](C)CCC1 194956706 VMXWYKXQWHKSHB-IAPCEEQVSA-N 136.238 3.309 0 1 AGAF CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C 14614463 BTGKJTKHFJWYAZ-RYUDHWBXSA-N 194.318 3.405 0 1 AGAF CC(C)[C@@H]1CC[C@@H](C)[C@H]1C 85947592 MKEWIKKSNRXXFU-BBBLOLIVSA-N 140.270 3.325 0 1 AGAF endogenous,in-man C[C@@H](C1=CCCCC1)c1cnn(C)c1 203472066 RIZMMKNZHFBSGB-JTQLQIEISA-N 190.290 3.024 0 3 AGAF CC1=CCCC(=C(C)C)C1 86034077 WPOQYXKDKVBMSB-UHFFFAOYSA-N 136.238 3.453 0 1 AGAF endogenous,in-man CC(=O)O[C@H]1CC[C@@H](C(C)(C)C)CC1 100049780 MBZRJSQZCBXRGK-XYPYZODXSA-N 198.306 3.154 0 1 AGAF CC(C)=CC[C@H](O)[C@H]1CC=C(C)CC1 3978623 ZMPSDWUBPIOGKA-STQMWFEESA-N 194.318 3.450 0 1 AGAF in-vitro CCc1nc2cccc3c2c(c1C)CC3 587213504 JPVDSBQQPMVOJE-UHFFFAOYSA-N 197.281 3.204 0 1 AGAF CC=CC=C(C)C(C)=CC 2356628509 WGAUMWNVHAMGJF-UHFFFAOYSA-N 136.238 3.475 0 1 AGAF CC1(C)C[C@@]2(C)CC[C@H]1C2 100075616 HINAOCRDJFBYGD-WPRPVWTQSA-N 138.254 3.223 0 1 AGAF in-vitro CCC=CCC=CCC=CCCO 2356347832 OFAUAWIRDOCHFP-UHFFFAOYSA-N 180.291 3.228 0 1 AGAF C=CC=CCCC=C(C)C 2356488374 JZBYSXVJDANOLR-UHFFFAOYSA-N 136.238 3.475 0 1 AGAF FC(F)SCCc1ccccc1 1857600723 LJCAJBYPLGEZJK-UHFFFAOYSA-N 188.242 3.185 0 1 AGAF CCCCc1nc(CCC)c(C)o1 32163572 JIJACJIEHHDTAK-UHFFFAOYSA-N 181.279 3.278 0 1 AGAF endogenous,in-man CCCCCCc1cc(C)oc(=O)c1 27094092 WLWSAHLQIUEQGG-UHFFFAOYSA-N 194.274 3.071 0 1 AGAF CC[C@H](C)C=C(C)C=CC=CC(=O)O 2356409570 LXNHZKFVVKUCQE-JTQLQIEISA-N 194.274 3.176 0 1 AGAF C=C/C=C\CCCCCCOC(C)=O 34599713 WZPZAOAOPMQYAH-PLNGDYQASA-N 196.290 3.242 0 1 AGAF O=N[C@H]1CCCSc2ccccc21 169688521 AZPISSVXGKVCNT-VIFPVBQESA-N 193.271 3.380 0 1 AGAF CC1=CC=C[CH]N1Cc1ccccc1C 2356847406 JKRZJYGSUUMQRF-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF CCCC[C@H](C)CCCOC(C)=O 59725020 DDCOSYUAKAARCK-JTQLQIEISA-N 186.295 3.156 0 1 AGAF CC(C)[C@H]1CC[C@H](C)[C@H]1C 85947591 MKEWIKKSNRXXFU-IVZWLZJFSA-N 140.270 3.325 0 1 AGAF in-man C[C@@H]1CCCC/C=C/CCCC(=O)O1 164886651 LDWZVYJMOWTMFA-JRBALWBOSA-N 196.290 3.219 0 1 AGAF CCCC=CC=CCC=CCCO 2356723493 KWVQYNPBWXUHHT-UHFFFAOYSA-N 180.291 3.228 0 1 AGAF CC(Cl)=CC[C@H](O)C(C)=CCl 2356452700 AAGSVSIRUBZUSD-QMMMGPOBSA-N 195.089 3.023 0 1 AGAF CCCC12C[C@@H]3C[C@@H](CC(N)(C3)C1)C2 1515191 COHBMLHLXRNIBJ-MPEURRAXSA-N 193.334 3.084 0 1 AGAF C/C=C\[C@@H]1OC[C@@H](CC)[C@@H](CCC)O1 169335393 ZBUDOBDQRRGWFF-GUZFLIAXSA-N 198.306 3.130 0 1 AGAF Cc1ccc(N2C3CCC2CC3)cc1 13474765 YSWCUQHNXBLYKL-UHFFFAOYSA-N 187.286 3.126 0 1 AGAF CC1=CC=CC(C)(C)C=C1 59587156 VOURXYUVXXLJMD-UHFFFAOYSA-N 134.222 3.085 0 1 AGAF biogenic,in-vitro C/C=C/C=C1/C(C)(C)[C@H]2CC[C@]1(C)O2 196973965 RRUCICKXWFEVIP-NHXLNRDWSA-N 192.302 3.466 0 1 AGAF CC/C=C\C=C/CCCCCCO 59724873 SSGXHMNJZLXQIW-OUPQRBNQSA-N 182.307 3.452 0 1 AGAF CCCc1cccc(C)c1C 114187277 IRUSTUOJENXLMN-UHFFFAOYSA-N 148.249 3.256 0 1 AGAF CC(C)=C[C@@H](C)C[C@H](C)C=CC(=O)O 2356819913 FGICJBJKUKFFSF-GHMZBOCLSA-N 196.290 3.256 0 1 AGAF CC(C)[C@H]1CC[C@@H]2CC(=O)CC[C@@H]2C1 5761430 HEKJOMVJRYMUDB-QJPTWQEYSA-N 194.318 3.428 0 1 AGAF endogenous,in-man CO[C@H]1CC(C)=C(C)C(C)(C)C1 2356782307 DPGTYCCAXUKDIQ-JTQLQIEISA-N 168.280 3.158 0 1 AGAF c1ccc2c([C@@H]3CCO3)cccc2c1 36387675 XBMPCXFKGZYROD-ZDUSSCGKSA-N 184.238 3.301 0 3 AGAF CC[C@H]1CC[C@@]2(CCC[C@@H](CC)O2)O1 169633697 IWEQWVHHNRXINS-GRYCIOLGSA-N 198.306 3.251 0 1 AGAF C/C=C(\C)c1ccc(CCC)c(=O)o1 206992697 DNKFPTMHUAGHPS-WEVVVXLNSA-N 192.258 3.016 0 1 AGAF CCn1c2ccccc2c2ccncc21 34252790 BMGUCVPPDGYFRV-UHFFFAOYSA-N 196.253 3.209 0 1 AGAF in-vivo CC1=C[C@@H]2[C@@H]3C[C@H](C=C3C)[C@H]2C1 101241828 IYQYZZHQSZMZIG-IRCOFANPSA-N 160.260 3.165 0 1 AGAF CC1=CN(Cc2ccccc2)[CH]C=C1 2356807205 CMMFBHNARWVFIO-UHFFFAOYSA-N 184.262 3.124 0 1 AGAF CCCCCc1nc(C)c(CC)o1 32163588 CJVUTPBIHCDRQD-UHFFFAOYSA-N 181.279 3.278 0 1 AGAF endogenous,in-man CC[C@H](C)C[C@@H]1CCCCN1CC 238754401 WQWZANVZHLEAHB-RYUDHWBXSA-N 183.339 3.297 0 1 AGAF C/C=C/[C@@H]1CC=C(C)CC1 111959592 YTTNUNRNRDQUKQ-HMDXOVGESA-N 136.238 3.309 0 1 AGAF C=CC(C)=CCC[C@@H](C)CC(=O)O 2356379816 IXPGHYSTVSCSKW-SNVBAGLBSA-N 182.263 3.010 0 1 AGAF CCCCCC=C[C@@H](C)CC(=O)O 2356492156 WZZXDQPNKLAUNI-SNVBAGLBSA-N 184.279 3.234 0 1 AGAF C/C=C\[C@@H]1OC[C@H](CC)[C@H](CCC)O1 253783573 ZBUDOBDQRRGWFF-RDAKTINMSA-N 198.306 3.130 0 3 AGAF CCC=C[C@@H]1[C@@H](C)[C@H](O)CCC1(C)C 2356532553 ORUJVSLPJOWGCM-IJLUTSLNSA-N 196.334 3.386 0 1 AGAF CC1=C[C@H]2[C@@H]3C[C@H](C=C3C)[C@H]2C1 101241823 IYQYZZHQSZMZIG-QCNOEVLYSA-N 160.260 3.165 0 1 AGAF CC(C)[C@H]1CC[C@@H](C)[C@H]1C 85947589 MKEWIKKSNRXXFU-OPRDCNLKSA-N 140.270 3.325 0 1 AGAF in-man CC1=CC=C[C@@H](C)CCC1 43599230 VMXWYKXQWHKSHB-SECBINFHSA-N 136.238 3.309 0 1 AGAF c1cc2c3c(cc(C4CC4)nc3c1)CC2 587214254 PSTWAIBJAXEZBX-UHFFFAOYSA-N 195.265 3.211 0 1 AGAF C=CC(C)=CC=CC(C)C 2356347421 PMRMCTRIVCIICU-UHFFFAOYSA-N 136.238 3.331 0 1 AGAF Cc1cccc2nc(C3=CCCC3)[nH]c12 586884461 QFWMFGULKWQHSL-UHFFFAOYSA-N 198.269 3.439 0 1 AGAF C=CC(C)=CC=CC(C)(C)OC 2356428995 GGFBSJIELNEVTR-UHFFFAOYSA-N 166.264 3.100 0 1 AGAF CC(C)[C@H]1CC[C@@H](C)[C@@H]1C 100778610 MKEWIKKSNRXXFU-KXUCPTDWSA-N 140.270 3.325 0 1 AGAF endogenous,in-man CC(C)(C)c1cccc(C(=O)CF)c1 473112928 GQBFKBBDGKNSLK-UHFFFAOYSA-N 194.249 3.136 0 1 AGAF CC[C@@H]1CCC[C@@]2(CCC[C@@H](C)O2)O1 15205164 ICQGEBLJYVWKBA-IJLUTSLNSA-N 198.306 3.251 0 1 AGAF CC(=O)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 168307028 DBPLRLXFFUKDDB-JBLDHEPKSA-N 180.291 3.038 0 1 AGAF CC[C@@H]1CCC[C@H](C)[C@@H]1C 81139330 VJIJHYHFBLLMQS-LPEHRKFASA-N 140.270 3.469 0 1 AGAF CC1C[C@@H]2CCCC3CCC[C@@H](C1)N32 15146107 MOQNYBQLQBMEKL-TYUFSLCMSA-N 193.334 3.192 0 1 AGAF CC[C@H]1CC[C@@H](C)C[C@@H]1C 90415570 KRFHQQXJAGLZLP-UTLUCORTSA-N 140.270 3.469 0 1 AGAF C[C@@H]1CCCCCC/C=C/CC(=O)O1 111477860 IIBFPGGSICFOHJ-LXSSAFMLSA-N 196.290 3.219 0 1 AGAF CCCCc1oc(CCC)nc1C 95619764 ZCLMRZDAGQVHDO-UHFFFAOYSA-N 181.279 3.278 0 1 AGAF endogenous,in-man Cc1ssc(=S)c1C 12341135 GIHGTMXLYJIABQ-UHFFFAOYSA-N 162.304 3.156 0 1 AGAF CC[C@@H]1CCC[C@]2(CCC[C@H](C)O2)O1 34585862 ICQGEBLJYVWKBA-TUAOUCFPSA-N 198.306 3.251 0 1 AGAF COCCC1=CC[C@@H]2C[C@@H]1C2(C)C 101451947 LMGBUUJTWAQRHJ-MNOVXSKESA-N 180.291 3.015 0 1 AGAF CCCC=Cc1ccco1 2356319862 LKSYSJTUBQSZBS-UHFFFAOYSA-N 136.194 3.093 0 1 AGAF CC(Cl)=CC[C@@H](O)C(C)=CCl 2356452699 AAGSVSIRUBZUSD-MRVPVSSYSA-N 195.089 3.023 0 1 AGAF CC[C@@H](C)/C=C/CC[C@@H](C)C(=O)O 33820252 UNJOGCWDIKMFQI-NDDURPPSSA-N 184.279 3.090 0 1 AGAF C/C=C/[C@H]1OC[C@H](CC)[C@@H](CCC)O1 4410325 ZBUDOBDQRRGWFF-PJNVQTKCSA-N 198.306 3.130 0 1 AGAF CC(C)C1=C[C@H]2[C@@H](C)CC[C@H]2C(=O)C1 15204455 QCGKUVQFKYIGAV-WCQGTBRESA-N 192.302 3.204 0 1 AGAF C1=C(c2nc3ccccc3[nH]2)CCC1 586883912 NBEDVXQNGBRDMX-UHFFFAOYSA-N 184.242 3.130 0 1 AGAF CCCCC=CCCC[C@H](C)O 2356688291 URTNVXMNWNBRFL-NSHDSACASA-N 170.296 3.284 0 1 AGAF CCOCCC1=CC[C@@H]2C[C@H]1C2(C)C 14614464 BTGKJTKHFJWYAZ-VXGBXAGGSA-N 194.318 3.405 0 1 AGAF C/C=C\[C@H]1OC[C@H](CC)[C@H](CCC)O1 16892627 ZBUDOBDQRRGWFF-REVOZVRASA-N 198.306 3.130 0 1 AGAF CCC[C@H](C)OC(=O)/C(C)=C/C(C)C 15120883 FSYDYWBQQJBBIE-UQSGXBNBSA-N 198.306 3.321 0 1 AGAF CCC=CC1=C(C)[C@H](O)CCC1(C)C 2356329104 SPJJJLMGNIWHRG-GFCCVEGCSA-N 194.318 3.450 0 1 AGAF Cc1[nH]c2cccc(F)c2c1N=O 587636009 WVIFUDXWLHUQAS-UHFFFAOYSA-N 178.166 3.013 0 1 AGAF CC1=C2C=CC=C[C@H](C)[C@@H]2C=C1 231210693 AXPHAVGYWGSHTC-CABZTGNLSA-N 158.244 3.251 0 1 AGAF CC1(C)C=C[C@](C)(c2ccccc2)O1 169344279 UQWWUPKHKVGJSN-CYBMUJFWSA-N 188.270 3.267 0 1 AGAF Cc1[nH]c2cc(F)ccc2c1N=O 587636047 YGJNFLBILBZDBR-UHFFFAOYSA-N 178.166 3.013 0 1 AGAF CCCCCC=C[C@H](C)CC(=O)O 2356492155 WZZXDQPNKLAUNI-JTQLQIEISA-N 184.279 3.234 0 1 AGAF CCC=C(C)CCC 2356707204 KKVVJQGDNYIIMN-UHFFFAOYSA-N 112.216 3.143 0 1 AGAF CC(C)=C[C@H](C)C[C@@H](C)C=CC(=O)O 2356819915 FGICJBJKUKFFSF-QWRGUYRKSA-N 196.290 3.256 0 1 AGAF CC=C[C@@H]1C=CCC=CC1 2356687918 FVIYYLINVHAYEL-JTQLQIEISA-N 134.222 3.085 0 1 AGAF CC=CC=CCC[C@H](O)CCC 2356784728 PVDUGLJIWLTBQL-LLVKDONJSA-N 168.280 3.060 0 1 AGAF COCCC1=CC[C@H]2C[C@H]1C2(C)C 101451955 LMGBUUJTWAQRHJ-WDEREUQCSA-N 180.291 3.015 0 1 AGAF CCC(=O)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 238765527 DIICMQCJAQLQPI-NRUUGDAUSA-N 194.318 3.428 0 1 AGAF CC/C=C/CCC(=O)OCCCCC 238778204 DKCXCURAMROADU-FNORWQNLSA-N 198.306 3.466 0 1 AGAF COC(C)(C)C1=CC[C@H](C)CC1 6437691 RSCHNGIUSXNPNV-VIFPVBQESA-N 168.280 3.158 0 1 AGAF O=C1CC=CCCCCCCCCO1 2356379814 IWDWUDBQBAHLLF-UHFFFAOYSA-N 196.290 3.220 0 1 AGAF CCC=C(C)C[C@@H](C)C(=O)CC 2356604153 VMIHRSFDMSRUGK-SNVBAGLBSA-N 168.280 3.348 0 1 AGAF CC(=O)OC[C@@H](C)[C@H]1CC[C@H](C)CC1 238774826 BWLYPYVFUBNCOM-FOGDFJRCSA-N 198.306 3.012 0 1 AGAF CC=CC=CCc1ccccc1 2356328848 JSQZPUUCMYDLKO-UHFFFAOYSA-N 158.244 3.361 0 1 AGAF CC1=CC=C[CH]N1Cc1cccc(C)c1 2356858607 ASAZVVDXFWBMDE-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF CC(=CC=Cc1ccccc1)CCO 2356474729 CNEOMNBFVCMXNS-UHFFFAOYSA-N 188.270 3.029 0 1 AGAF CCc1cccc([C@@H](C)C2CC2)c1O 1772571939 KJLLEIIQGJGAAS-VIFPVBQESA-N 190.286 3.468 0 1 AGAF CC/C(C)=C/CC[C@H](CC)OC(C)=O 38761851 QRZWIFRIDCAACK-OANVXVOSSA-N 198.306 3.465 0 1 AGAF CC=C[C@H]1O[C@H]2CC[C@@H](C)[C@H]1C2(C)C 2356706904 WWNGLGYTNIOAPZ-WISYIIOYSA-N 194.318 3.402 0 1 AGAF CC1=CC=C[C@H](C)CCC1 43599227 VMXWYKXQWHKSHB-VIFPVBQESA-N 136.238 3.309 0 1 AGAF CCCC/C=C/C=C\CCOC(C)=O 59725044 BBALEUFMAFGKSL-MUIOLIGRSA-N 196.290 3.242 0 1 AGAF CC1=CCCC(C)(C)[C@@H]1C=C[C@H](C)O 2356461684 PWDOJWCZWKWKSE-NWDGAFQWSA-N 194.318 3.306 0 1 AGAF CCC1[C@@H](C)CCC[C@H]1C 78138456 QZUJWESVOYGMQY-ULKQDVFKSA-N 140.270 3.469 0 1 AGAF CC[C@H]1CCC[C@@]2(CCC[C@H](C)O2)O1 85756463 ICQGEBLJYVWKBA-SDDRHHMPSA-N 198.306 3.251 0 1 AGAF CC[C@H]1CCC[C@]2(CC[C@H](CC)O2)O1 169633696 IWEQWVHHNRXINS-SRVKXCTJSA-N 198.306 3.251 0 1 AGAF C[C@@]12CC[C@H]3[C@@H](CCC[C@@]3(C)O1)C2 2356428929 CTVUDIRPRIHMEZ-FIQHERPVSA-N 180.291 3.134 0 1 AGAF CC(C)[C@@]12CC[C@H](C)[C@H]1C2 100047670 GCTNBVHDRFKLLK-AEJSXWLSSA-N 138.254 3.079 0 1 AGAF in-vitro C/C=C/[C@H]1O[C@H]2CC=C(C)[C@@H]1C2(C)C 33843902 DUQZZCOYQGZPEG-JXSGWAFGSA-N 192.302 3.322 0 1 AGAF C=C/C(C)=C\c1cc(C)co1 238779493 KEVUCOVVHJNLQA-YVMONPNESA-N 148.205 3.177 0 1 AGAF C[C@@H]1CC[C@H]2[C@H](CCCC2(C)C)C1=O 2356397041 DZNFFXWKJFMPIS-VWYCJHECSA-N 194.318 3.428 0 1 AGAF CCCc1cc2c3c(cccc3n1)CC2 587214758 YKBPEIVGQJEYNJ-UHFFFAOYSA-N 197.281 3.286 0 1 AGAF COc1ccc(C=C(C)C)cc1 14593051 QABCSPDGWHIRHC-UHFFFAOYSA-N 162.232 3.118 0 1 AGAF biogenic,in-vitro CC=Cc1ccc(OCC)c(OC)c1 2356644293 AOSKXPFBGRLCEG-UHFFFAOYSA-N 192.258 3.127 0 1 AGAF CC=C[C@@H]1O[C@H]2CC[C@@H](C)[C@H]1C2(C)C 2356706901 WWNGLGYTNIOAPZ-NOOOWODRSA-N 194.318 3.402 0 1 AGAF CCCCOc1cccc(OCC)c1 103208742 TUODVWQLRUDGIK-UHFFFAOYSA-N 194.274 3.264 0 1 AGAF C[C@@H]1CCC=CC2=CCC[C@H]21 2356789835 DTYBVRGJZULQSE-KOLCDFICSA-N 148.249 3.309 0 1 AGAF C[C@]12CC[C@H]3[C@H](CCC[C@@]3(C)O1)C2 85543412 CTVUDIRPRIHMEZ-WRWGMCAJSA-N 180.291 3.134 0 1 AGAF biogenic,in-vitro C/C=C\C1CC=CCC=CC1 137140395 QCOUZYUELREXQU-PJMWACECSA-N 148.249 3.475 0 1 AGAF CCCCCC=CCCC(=O)OC 2356388390 CRHITZQXHNFRAZ-UHFFFAOYSA-N 184.279 3.076 0 1 AGAF CC[C@@H](C)C=C(C)C=CC=CC(=O)O 2356409571 LXNHZKFVVKUCQE-SNVBAGLBSA-N 194.274 3.176 0 1 AGAF CC[C@@H](C)C[C@@H]1CCCCN1CC 2356680848 WQWZANVZHLEAHB-NEPJUHHUSA-N 183.339 3.297 0 1 AGAF C[C@@H]1CCCC/C=C\CCCC(=O)O1 14653352 LDWZVYJMOWTMFA-CJHWANRJSA-N 196.290 3.219 0 1 AGAF CCC=C(C)C(=O)O[C@@H](C)CCC 2356495847 HPKANHQEOBMBEF-JTQLQIEISA-N 184.279 3.075 0 1 AGAF C[C@@H](c1ccccc1)[C@@H]1CC=CCO1 39168772 YZZCODTUVAVDER-AAEUAGOBSA-N 188.270 3.135 0 1 AGAF CC[C@H]1CCC[C@]2(CCC[C@H](C)O2)O1 85756461 ICQGEBLJYVWKBA-SRVKXCTJSA-N 198.306 3.251 0 1 AGAF C[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 114322993 CKDOCTFBFTVPSN-WCABBAIRSA-N 152.281 3.469 0 1 AGAF COc1ccc2c(c1)[C@@H](C)CCC2 14724265 KSWPMXHTZCMXBJ-VIFPVBQESA-N 176.259 3.135 0 1 AGAF CCCC=CCOCCCC 2356328913 LXDQSUZPIXBWIQ-UHFFFAOYSA-N 156.269 3.159 0 1 AGAF CC(C)[C@@]12CC[C@H](C)[C@@H]1C2 70454969 GCTNBVHDRFKLLK-GUBZILKMSA-N 138.254 3.079 0 1 AGAF biogenic,in-vitro CC[C@@H](N=O)/C(C)=C/c1ccncc1 169723649 GOJJWAOCMJUGEU-ANYFNZRUSA-N 190.246 3.030 0 1 AGAF CC(C)C[C@@H]1C[C@H]2CC[C@H]1C2 2356330089 FUYHDFCORAHYRE-GARJFASQSA-N 152.281 3.469 0 1 AGAF CC(C)(C)/C=C/c1cc(O)cc(O)c1 1772632035 MDTSVDICDXJWQB-SNAWJCMRSA-N 192.258 3.157 0 1 AGAF CC[C@@H](C)C[C@H](C)C=CC=CC(=O)O 2356800477 RAHILNFIGFMRFR-GHMZBOCLSA-N 196.290 3.256 0 1 AGAF C[C@@]12CC=C[C@]1(C)[C@@H]1CC[C@H]2C1 238737593 HKLBEHRJWPWLOB-KXNHARMFSA-N 162.276 3.389 0 1 AGAF CC[C@H]1SC(CC(C)C)=N[C@H]1C 95618190 VRMJLCZXVASWQJ-DTWKUNHWSA-N 185.336 3.345 0 1 AGAF endogenous,in-man CCC=CCC=CC=CC(=O)OCC 2356306896 KRCQDQXKPOKJOE-UHFFFAOYSA-N 194.274 3.018 0 1 AGAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@H]1CC2 2356359567 NRLHQCOMKSHDHB-QNWHQSFQSA-N 194.318 3.118 0 1 AGAF C/C=C\C/C=C\CCCC(=O)OCC 238752581 XTUOQUYAVAZBQW-OVRZELKPSA-N 196.290 3.242 0 1 AGAF CC[C@@H]1CCC[C@]2(CC[C@@H](CC)O2)O1 232406414 IWEQWVHHNRXINS-UTUOFQBUSA-N 198.306 3.251 0 1 AGAF C/C=C\c1cc2c3c(cccc3n1)CC2 587214369 SPGCQDQPIVGWFQ-RQOWECAXSA-N 195.265 3.367 0 1 AGAF CCc1cccc([C@H](C)C2CC2)c1O 1772571937 KJLLEIIQGJGAAS-SECBINFHSA-N 190.286 3.468 0 1 AGAF C[C@H]1CC=C2C(C)(C)CC=C[C@]2(C)O1 15169224 HUXGOQHTDHIKSS-GWCFXTLKSA-N 192.302 3.466 0 1 AGAF endogenous,in-man CCC=C[C@@H]1[C@@H](C)[C@@H](O)CCC1(C)C 2356532556 ORUJVSLPJOWGCM-UTUOFQBUSA-N 196.334 3.386 0 1 AGAF CCCCCC=CC=CC=CC(=O)O 2356285816 QFQUMHBUJBZOBZ-UHFFFAOYSA-N 194.274 3.320 0 1 AGAF CCC[C@@H](C)OC(=O)C(C)=CC(C)C 2356462796 FSYDYWBQQJBBIE-LLVKDONJSA-N 198.306 3.321 0 1 AGAF C[C@@]12CCC[C@@](O)(C1)[C@H]1CC[C@@H]1CC2 2356359566 NRLHQCOMKSHDHB-MROQNXINSA-N 194.318 3.118 0 1 AGAF Clc1ccc2ns[s+]c2c1 5810733 CZPLBHPECBXYRU-UHFFFAOYSA-N 188.684 3.292 0 1 AGAF C=CC=C[C@@H]1C=CCC=CC1 2356788396 WYMAFMIKLCTVAP-NSHDSACASA-N 146.233 3.251 0 1 AGAF CC[C@H](C)C[C@@H](C)C=CC=CC(=O)O 2356800479 RAHILNFIGFMRFR-QWRGUYRKSA-N 196.290 3.256 0 1 AGAF CC[C@H]1C[C@@H](C)C[C@@H](C)C1 238732780 KWSDSCXAPPWVMQ-ILWJIGKKSA-N 140.270 3.469 0 1 AGAF C=CC(C)=CCC[C@H](C)CC(=O)O 2356379815 IXPGHYSTVSCSKW-JTQLQIEISA-N 182.263 3.010 0 1 AGAF Cc1ccc(-c2ccn(C)c2)cc1 29131042 JKKDCPJFJYWADC-UHFFFAOYSA-N 171.243 3.001 0 1 AGAF Cc1cc2c(ccc3c2cccn3C)n1 377829942 SAKUMUAGJZFIGP-UHFFFAOYSA-N 196.253 3.035 0 1 AGAF CO[C@H]1C[C@H](C)CC[C@@H]1C(C)C 17149354 JDGJLPHFRJNJMN-MXWKQRLJSA-N 170.296 3.094 0 1 AGAF endogenous,in-man C[C@H]1CCC[C@]2(C)CCCC[C@]12O 3870306 JLPUXFOGCDVKGO-SRVKXCTJSA-N 182.307 3.118 0 1 AGAF in-man O=NN1CCCCCCCCCC1 5133747 HLQNLVWGNQNTIC-UHFFFAOYSA-N 184.283 3.104 0 1 AGAF C[C@H]1CCCCCC/C=C/CC(=O)O1 6037509 IIBFPGGSICFOHJ-IOCXFXADSA-N 196.290 3.219 0 1 AGAF C[C@H]1CCCC(C)(C)[C@@H]1C 115353164 BUOAKQCLRBVIOX-DTWKUNHWSA-N 140.270 3.469 0 1 AGAF CCCCCC=C[C@H](C)CCO 2356285727 JDCKKTBNCHNHRR-NSHDSACASA-N 170.296 3.141 0 1 AGAF CCCCC=CC=CCCCCO 2356545457 JUDKGQZMLJXRJX-UHFFFAOYSA-N 182.307 3.452 0 1 AGAF CCCC/C=C/C=C/CCOC(C)=O 59725031 BBALEUFMAFGKSL-BLHCBFLLSA-N 196.290 3.242 0 1 AGAF CCC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 2356521569 DIICMQCJAQLQPI-GIPNMCIBSA-N 194.318 3.428 0 1 AGAF c1ccc(-c2cccc3nccn23)cc1 63539572 VBNVOUSYMPNLEN-UHFFFAOYSA-N 194.237 3.001 0 1 AGAF CC1=C(C)C1(C)c1ccccc1 136486378 OHNHLTBFDBOYSK-UHFFFAOYSA-N 158.244 3.294 0 1 AGAF in-vitro C[C@@H]1CC=C2C(C)(C)CC=C[C@]2(C)O1 15169222 HUXGOQHTDHIKSS-MFKMUULPSA-N 192.302 3.466 0 1 AGAF endogenous,in-man C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@H]1CC2 59586485 NRLHQCOMKSHDHB-FVCCEPFGSA-N 194.318 3.118 0 1 AGAF biogenic,in-vitro CO[C@@H]1C=C(C)CC[C@H]1C(C)C 40834999 BBVRHQWSUQMSQI-WDEREUQCSA-N 168.280 3.014 0 1 AGAF C[C@@H]1CCCC(C)(C)[C@@H]1C 115353162 BUOAKQCLRBVIOX-RKDXNWHRSA-N 140.270 3.469 0 1 AGAF CC(C)=C[C@@H](C)C[C@@H](C)C=CC(=O)O 2356819916 FGICJBJKUKFFSF-WDEREUQCSA-N 196.290 3.256 0 1 AGAF CC=C(O)CCCCC 2356473131 UIRVMCAAPSEQTC-UHFFFAOYSA-N 128.215 3.029 0 1 AGAF CC1=C(C=C[C@H](C)O)C(C)(C)CC=C1 2356752801 SJICFWRZYCWFOK-NSHDSACASA-N 192.302 3.226 0 1 AGAF CC(C)[C@]12CC[C@H](C)[C@H]1C2 64624099 GCTNBVHDRFKLLK-IVZWLZJFSA-N 138.254 3.079 0 1 AGAF in-vitro Cc1cccc2nc(C=C3CCC3)[nH]c12 587964653 FLTNGXYHVVVLBL-UHFFFAOYSA-N 198.269 3.439 0 1 AGAF CCCCC[C]1C=CC(O)=C(C)N1 2356829800 OMIFGNJCBUAEQS-UHFFFAOYSA-N 180.271 3.048 0 1 AGAF CC=CCCCCC=CCC(=O)O 2356372605 IQGURDMZNWKPEW-UHFFFAOYSA-N 182.263 3.154 0 1 AGAF CC[C@@H](C)C1=N[C@@H](C)[C@@H](CC)S1 100776155 RFBWQYHRQKASFM-HRDYMLBCSA-N 185.336 3.345 0 1 AGAF endogenous,in-man CCCCCC[C@@H]1C[C@H]2C=CO[C@H]2O1 34480589 HJQLXPVYELWZPL-UTUOFQBUSA-N 196.290 3.232 0 1 AGAF CC1=Cc2ccccc2C(=O)C1(C)C 2356426721 HSQFKNVAKSMPDR-UHFFFAOYSA-N 186.254 3.312 0 1 AGAF CCOC(=O)CC(C)=CCC=C(C)C 2356362845 FNHXGYITEDATDS-UHFFFAOYSA-N 196.290 3.242 0 1 AGAF CCC=C[C@@H]1[C@H](C)[C@@H](O)CCC1(C)C 2356532555 ORUJVSLPJOWGCM-TUAOUCFPSA-N 196.334 3.386 0 1 AGAF CCC[C@H]1CCC[C@@]2(CCCCO2)O1 14680422 YXQHYQQMZIVOTI-NWDGAFQWSA-N 198.306 3.252 0 1 AGAF CC1(C)C[C@@]2(C)CC[C@@H]1C2 64624219 HINAOCRDJFBYGD-SCZZXKLOSA-N 138.254 3.223 0 1 AGAF in-vitro C[C@H]1C/C=C/CCCCCCC(=O)O1 33843327 IYNKPPZNZQQWKC-ZRQQLDRUSA-N 196.290 3.219 0 1 AGAF CC(=O)O[C@]1(C(C)C)CC=C(C)CC1 2037558 BFCBRSFYYLSTAA-GFCCVEGCSA-N 196.290 3.075 0 1 AGAF biogenic,in-vitro CC(C)=CC[C@H](O)[C@@H]1CC=C(C)CC1 3978624 ZMPSDWUBPIOGKA-OLZOCXBDSA-N 194.318 3.450 0 1 AGAF in-vitro CC[C@H](C)C[C@H](C)C=CC=CC(=O)O 2356800480 RAHILNFIGFMRFR-WDEREUQCSA-N 196.290 3.256 0 1 AGAF CC=C(C)C(C)(C)CC 2356667922 WDLGLTFOBAKTPU-UHFFFAOYSA-N 126.243 3.389 0 1 AGAF Cc1c(S)ssc1=S 53314180 POQSIZQNNZCHLG-UHFFFAOYSA-N 180.344 3.136 0 1 AGAF CC[C@H](C)C[C@H]1CCCCN1CC 2356680849 WQWZANVZHLEAHB-NWDGAFQWSA-N 183.339 3.297 0 1 AGAF CC(C)=C/C=C/C(C)C 78954733 HQTKNGJJNNTBLG-AATRIKPKSA-N 124.227 3.165 0 1 AGAF CCOCCC1=CC[C@@H]2C[C@@H]1C2(C)C 100347015 BTGKJTKHFJWYAZ-NEPJUHHUSA-N 194.318 3.405 0 1 AGAF CC=C[C@@H](C)C(=O)OCCCCCC 2356284768 BSKRYZBCMPUFRS-LLVKDONJSA-N 198.306 3.322 0 1 AGAF CC(=O)OCC1=C(C)CCCC1(C)C 32162048 FTIUTTJEFHWCSA-UHFFFAOYSA-N 196.290 3.076 0 1 AGAF biogenic,in-vitro C/C=C/C(C)=C/C(C)=C/C 169622537 RKFRNZNIFDQCMV-AGPUZOHGSA-N 136.238 3.475 0 1 AGAF CC(=O)OC=C(C)CCC=C(C)C 2356346944 FMFCRRDJQXJLBD-UHFFFAOYSA-N 182.263 3.200 0 1 AGAF CCCC/C=C/c1cc(C)oc(=O)c1 26640823 QKJRWGPCYBUGJY-VOTSOKGWSA-N 192.258 3.152 0 1 AGAF C1=CC2=Cc3ccccc3OC2=CC1 38792123 WANKCLVBRDARAX-UHFFFAOYSA-N 182.222 3.306 0 1 AGAF in-vitro CCCCCC=C[C@@H](C)CCO 2356285726 JDCKKTBNCHNHRR-LLVKDONJSA-N 170.296 3.141 0 1 AGAF C[C@@H]1CCCCCC/C=C\CC(=O)O1 14593910 IIBFPGGSICFOHJ-BPOWMSRESA-N 196.290 3.219 0 1 AGAF C/C=C(\CC)C(C)(C)C 81949667 MNQIWYOURGVWDV-SOFGYWHQSA-N 126.243 3.389 0 1 AGAF Cc1nc2c(C)cccc2c(C)c1C 197561691 GEZUDPIFUMVOBO-UHFFFAOYSA-N 185.270 3.468 0 1 AGAF C/C(=C\c1ccccc1)[C@H](C)N=O 169722630 LZZIRBNCATZAGX-DDXVTDLHSA-N 175.231 3.245 0 1 AGAF CC1=CC[C@H]2C(C)=CC=CC=C12 85642119 PJSBZKIKQQHYPD-LBPRGKRZSA-N 158.244 3.395 0 1 AGAF CC(C)c1cnc2cccc3c2c1CC3 587214357 SOBJXJDGEOGDIF-UHFFFAOYSA-N 197.281 3.457 0 1 AGAF C1=C(c2cccnc2)Cc2ccccc21 13684496 NNEAKBWZBQOQDH-UHFFFAOYSA-N 193.249 3.178 0 1 AGAF in-vivo CCC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 2356521568 DIICMQCJAQLQPI-GBIKHYSHSA-N 194.318 3.428 0 1 AGAF C/C=C\C=C/CCCCCCCO 5823585 CSWBSLXBXRFNST-LDIADDGTSA-N 182.307 3.452 0 1 AGAF CCC=CCC[C@H]1CCCC1=O 2356329046 RCJIQNYPBKOVOC-JTQLQIEISA-N 166.264 3.102 0 1 AGAF C[C@H]1Cc2ssc(=S)c2C1 53312800 FMOJKTNJTYDXLK-SCSAIBSYSA-N 188.342 3.274 0 1 AGAF CC/C=C(C)/C=C(\C)C(=O)OC(C)C 113825965 ODGPAJTXQMSFEA-AMMQDNIMSA-N 196.290 3.241 0 1 AGAF C/C=C\[C@@H]1OC[C@H](CC)[C@@H](CCC)O1 253783577 ZBUDOBDQRRGWFF-ZIRDLKDBSA-N 198.306 3.130 0 3 AGAF CC[C@@H]1SC(=O)c2ccccc21 95552020 HJZRAZLNJIFTML-VIFPVBQESA-N 178.256 3.025 0 1 AGAF CC(C)[C@H]1CC[C@H](C)[C@@H]1C 100778614 MKEWIKKSNRXXFU-LPEHRKFASA-N 140.270 3.325 0 1 AGAF endogenous,in-man C[C@H]1CCCCCCCCCC(=O)O1 14449133 IBLSRZGJYAOPLB-NSHDSACASA-N 198.306 3.443 0 1 AGAF C[C@@H]1CC2=CCC[C@H]3CCC[C@@H](C1)N23 2356645126 GKCAPZDBPLRKGW-MDZLAQPJSA-N 191.318 3.317 0 1 AGAF CCC[C@@H]1CCC[C@]2(CCCCO2)O1 14680424 YXQHYQQMZIVOTI-NEPJUHHUSA-N 198.306 3.252 0 1 AGAF CC1=C/C=C/[C@@H](C)CCC1 58622174 VMXWYKXQWHKSHB-GMIUOYFDSA-N 136.238 3.309 0 1 AGAF C/C=C\[C@H]1C=CCC=CC1 85809370 FVIYYLINVHAYEL-RQVRIRCRSA-N 134.222 3.085 0 1 AGAF CCC=CCCCc1ccccn1 2356426245 RJUAYLNQUWVPTC-UHFFFAOYSA-N 175.275 3.371 0 1 AGAF CC(C)CCCCC1=C[C@@H](C)OC1=O 14592380 PNVMLBOKJWXOBH-SNVBAGLBSA-N 196.290 3.075 0 1 AGAF CCC=CCCC(=O)OCCCCC 2356761052 DKCXCURAMROADU-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF CC=C[C@@H]1O[C@H]2CC=C(C)[C@H]1C2(C)C 2356457897 DUQZZCOYQGZPEG-SDDRHHMPSA-N 192.302 3.322 0 1 AGAF CC[C@@H]1CCC[C@]2(CCC[C@@H](C)O2)O1 15205166 ICQGEBLJYVWKBA-UTUOFQBUSA-N 198.306 3.251 0 1 AGAF C/C=C/[C@H]1OC[C@H](CC)[C@H](CCC)O1 4410326 ZBUDOBDQRRGWFF-XQOUBZNUSA-N 198.306 3.130 0 1 AGAF CC(C)=CC=CC(C)C 2356665464 HQTKNGJJNNTBLG-UHFFFAOYSA-N 124.227 3.165 0 1 AGAF COCCC1=CC[C@H]2C[C@@H]1C2(C)C 14614461 LMGBUUJTWAQRHJ-QWRGUYRKSA-N 180.291 3.015 0 1 AGAF CC/C=C\CC(=O)OC/C=C/CCC 140432215 JNQWJWVBGRTRTA-MKKAVFGOSA-N 196.290 3.242 0 1 AGAF CCC[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C 238751935 AZBHSLUQWMFDHU-UKKRHICBSA-N 198.306 3.010 0 1 AGAF CC=CC=C1C(C)(C)[C@H]2CC[C@@]1(C)O2 2356672643 RRUCICKXWFEVIP-DGCLKSJQSA-N 192.302 3.466 0 1 AGAF Cc1cccc([C@H](C)C2CC2)c1O 1772588195 WALJGXCTAYUMEC-SECBINFHSA-N 176.259 3.214 0 1 AGAF C=C/C=C(\C)CC[C@H]1OC1(C)C 15120241 DOLAGBYJHIWHJT-OLKPEBQYSA-N 166.264 3.076 0 1 AGAF C/C1=C\C=C\[C@@H](C)CCC1 169304298 VMXWYKXQWHKSHB-RUNZHNJUSA-N 136.238 3.309 0 1 AGAF CC(C)C[C@H]1OCCC=C[C@H]1C 7992419 YVAJGXIPOARILZ-GHMZBOCLSA-N 168.280 3.014 0 1 AGAF CCC=C[C@@H]1C=CCC=CC1 2356571153 KIFXGGYCNMHCSX-NSHDSACASA-N 148.249 3.475 0 1 AGAF C[C@H]1CC[C@@H]2C[C@@H]1SC2(C)C 100058345 FAXNZPOZWCWYBD-YIZRAAEISA-N 170.321 3.317 0 1 AGAF endogenous,in-man Cc1ccc2nc(C=C3CCC3)[nH]c2c1 587965005 LTLOBGQTFPPERI-UHFFFAOYSA-N 198.269 3.439 0 1 AGAF Cc1ccccc1CN1[CH]C=CC=C1 2356835818 KNJKPCUKNFOWLX-UHFFFAOYSA-N 184.262 3.042 0 1 AGAF c1ccc2cc3c(cc2c1)CCCO3 13480056 XBXHZMUWTCVREA-UHFFFAOYSA-N 184.238 3.165 0 1 AGAF C[C@H]1CCCCCC/C=C\CC(=O)O1 14593911 IIBFPGGSICFOHJ-JYKYSHPRSA-N 196.290 3.219 0 1 AGAF CCC/C=C1/OC(=O)C2=C1CCCC2 96014342 YHOZXUUDDDOBKS-DHZHZOJOSA-N 192.258 3.098 0 1 AGAF C[C@@H]1CCC=CC2=CCC[C@@H]21 2356789836 DTYBVRGJZULQSE-MWLCHTKSSA-N 148.249 3.309 0 1 AGAF CC=CCCCCCCCC(=O)OC 2356357474 RHRCWCJKYPOGNT-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF Cc1cc(C)cc(CN2[CH]C=CC=C2)c1 2356827513 XPGUQVNHECDNSB-UHFFFAOYSA-N 198.289 3.351 0 1 AGAF CC[C@H](C)C1=N[C@H](C)[C@H](CC)S1 95618189 RFBWQYHRQKASFM-YIZRAAEISA-N 185.336 3.345 0 1 AGAF endogenous,in-man CC[C@H](C)C[C@H](C)C=C(C)C(=O)O 2356719836 JFYAXXZUKVGZAG-IUCAKERBSA-N 184.279 3.090 0 1 AGAF CCC=C(C)C[C@H](C)C(=O)CC 2356604152 VMIHRSFDMSRUGK-JTQLQIEISA-N 168.280 3.348 0 1 AGAF CC[C@H](C)C1=N[C@@H](C)[C@@H](CC)S1 95618186 RFBWQYHRQKASFM-XHNCKOQMSA-N 185.336 3.345 0 1 AGAF endogenous,in-man COCCC1=CC[C@@H]2C[C@H]1C2(C)C 14614462 LMGBUUJTWAQRHJ-GHMZBOCLSA-N 180.291 3.015 0 1 AGAF Cc1ccc2c(C)ccccc1-2 85642116 FKBGSRCZHMNHGG-UHFFFAOYSA-N 156.228 3.408 0 1 AGAF CCc1ccc2cc(C)cc(C)c2n1 199390825 RKSRQCDQXMXLAX-UHFFFAOYSA-N 185.270 3.414 0 3 AGAF C=CC=CCCCCC 2356747250 CLNYHERYALISIR-UHFFFAOYSA-N 124.227 3.309 0 1 AGAF C/C=C/[C@@H]1OC[C@@H](CC)[C@@H](CCC)O1 169335396 ZBUDOBDQRRGWFF-QFFXXBCESA-N 198.306 3.130 0 1 AGAF C[C@H]1CC[C@@H]2[C@H](CCCC2(C)C)C1=O 238745191 DZNFFXWKJFMPIS-GARJFASQSA-N 194.318 3.428 0 1 AGAF CC(C)[C@H]1CC[C@H]2CC(=O)CC[C@@H]2C1 2573801 HEKJOMVJRYMUDB-TUAOUCFPSA-N 194.318 3.428 0 1 AGAF endogenous,in-man C1=CN(C2CCCCCCC2)CC1 238748181 OQCGKTWZZVXRGL-UHFFFAOYSA-N 179.307 3.319 0 1 AGAF O=C1CCCCCCC/C=C/CCO1 14449163 FZKPUQQWULXMCD-FNORWQNLSA-N 196.290 3.220 0 1 AGAF endogenous,in-man C/C(=C\c1ccccc1)[C@@H](C)N=O 169722629 LZZIRBNCATZAGX-AAXQSMANSA-N 175.231 3.245 0 1 AGAF C=CC(C)=Cc1cc(C)co1 2356455855 KEVUCOVVHJNLQA-UHFFFAOYSA-N 148.205 3.177 0 1 AGAF CC1=CCCC(C)(C)[C@H]1C=C[C@@H](C)O 2356461683 PWDOJWCZWKWKSE-NEPJUHHUSA-N 194.318 3.306 0 1 AGAF C[C@@H]1CC[C@@H]2C[C@@H]1SC2(C)C 100019326 FAXNZPOZWCWYBD-HLTSFMKQSA-N 170.321 3.317 0 1 AGAF endogenous,in-man C[C@H]1[C@H](C)CCCC1(C)C 115353165 BUOAKQCLRBVIOX-BDAKNGLRSA-N 140.270 3.469 0 1 AGAF CCOCCC1=CC[C@H]2C[C@H]1C2(C)C 100347021 BTGKJTKHFJWYAZ-NWDGAFQWSA-N 194.318 3.405 0 1 AGAF C[C@@H]1CCCc2cc(F)ccc21 103192346 IJQWBCPVPYZKKB-MRVPVSSYSA-N 164.223 3.266 0 1 AGAF CN1c2cccc3cccc(c23)[C@@H]1N=O 169687480 PCEVUWRKIPJSQW-GFCCVEGCSA-N 198.225 3.055 0 1 AGAF CC=CC(C)=CC(C)=CC 2356758912 RKFRNZNIFDQCMV-UHFFFAOYSA-N 136.238 3.475 0 1 AGAF CC=C[C@@H]1OC[C@@H](CC)[C@H](CCC)O1 1857621864 ZBUDOBDQRRGWFF-GRYCIOLGSA-N 198.306 3.130 0 1 AGAF C1=C2CCC[C@H]3C[C@H]1CC[C@@H]23 169341479 JYKCHVGFVOCYJN-LSJOCFKGSA-N 148.249 3.143 0 1 AGAF Cc1cccc(CN2[CH]C=CC=C2)c1 2356861833 HKVLOAGWCUEUMY-UHFFFAOYSA-N 184.262 3.042 0 1 AGAF CC[C@@H]1SC(CC(C)C)=N[C@H]1C 95618191 VRMJLCZXVASWQJ-IUCAKERBSA-N 185.336 3.345 0 1 AGAF endogenous,in-man C[C@H](C1=CCCCC1)c1cnn(C)c1 203472062 RIZMMKNZHFBSGB-SNVBAGLBSA-N 190.290 3.024 0 3 AGAF CC(=O)OC[C@H](C)[C@H]1CC[C@@H](C)CC1 238745198 BWLYPYVFUBNCOM-NHCYSSNCSA-N 198.306 3.012 0 1 AGAF CC(C)C[C@H]1C[C@H]2CC[C@H]1C2 2356330088 FUYHDFCORAHYRE-DCAQKATOSA-N 152.281 3.469 0 1 AGAF C1=CC2=Nc3ccccc3S[C@H]2C=C1 100076135 UTOHXUCINHSOMQ-NSHDSACASA-N 199.278 3.359 0 1 AGAF in-vitro C[C@H]1CCC=CC2=CCC[C@H]21 2356789837 DTYBVRGJZULQSE-ONGXEEELSA-N 148.249 3.309 0 1 AGAF CC(C)C[C@@H]1OCCC=C[C@H]1C 7992421 YVAJGXIPOARILZ-MNOVXSKESA-N 168.280 3.014 0 1 AGAF C=CC=C[C@H]1C=CCC=CC1 2356788395 WYMAFMIKLCTVAP-LLVKDONJSA-N 146.233 3.251 0 1 AGAF CCc1c(C)nc2cccc3c2c1CC3 587213975 MQFBJTFNCUJDAO-UHFFFAOYSA-N 197.281 3.204 0 1 AGAF CCCCCc1nc(C)c(C)o1 32163586 HLNGYNXFRKTMHQ-UHFFFAOYSA-N 167.252 3.024 0 1 AGAF endogenous,in-man CCC=Cc1ccc(OC)cc1 2356647001 XDQBFRZHMLRPGN-UHFFFAOYSA-N 162.232 3.118 0 1 AGAF CC[C@@H](C)C1=N[C@H](C)[C@@H](CC)S1 100776157 RFBWQYHRQKASFM-IWSPIJDZSA-N 185.336 3.345 0 1 AGAF endogenous,in-man CCOCC=CC1=CCCCC1 2356400619 DRWNUSMKXPQONR-UHFFFAOYSA-N 166.264 3.080 0 1 AGAF C=CC1=C2CC[C@H]2CCC1 2356741327 CCJGZHPMTLFOLZ-SECBINFHSA-N 134.222 3.063 0 1 AGAF CC1=CCC(C)(C)CC1 111339824 VUWMEDZMVLUYQB-UHFFFAOYSA-N 124.227 3.143 0 1 AGAF C[C@H]1CCCC/C=C\CCCC(=O)O1 14653355 LDWZVYJMOWTMFA-MORRKMRCSA-N 196.290 3.219 0 1 AGAF CC/C=C(\C)c1ccc(CC)c(=O)o1 72123263 MHYXYBIZEFPTAE-RMKNXTFCSA-N 192.258 3.016 0 1 AGAF CCCC[C@@H](C)CCCOC(C)=O 59725015 DDCOSYUAKAARCK-SNVBAGLBSA-N 186.295 3.156 0 1 AGAF CCc1cc(=S)ss1 28132363 GUBILWKWWKEJGX-UHFFFAOYSA-N 162.304 3.101 0 1 AGAF CC(C)=CCCC(C)=CCCO 2356708095 DFZMKOVWHYSLQF-UHFFFAOYSA-N 168.280 3.062 0 1 AGAF C[C@H]1CCC[C@@]2(CCCC(C)(C)O2)O1 14822457 YYHUMKLNIINDOW-CMPLNLGQSA-N 198.306 3.251 0 1 AGAF FC[C@@H](F)Cc1c[nH]c2ccccc12 473151227 OKEINRJGYITMOB-VIFPVBQESA-N 195.212 3.018 0 1 AGAF CC=C[C@@H]1OC[C@H](CC)[C@@H](CCC)O1 1857621866 ZBUDOBDQRRGWFF-QJPTWQEYSA-N 198.306 3.130 0 1 AGAF C/C=C/C=C1\C(C)(C)[C@H]2CC[C@]1(C)O2 34316794 RRUCICKXWFEVIP-XJCFEEMUSA-N 192.302 3.466 0 1 AGAF CC1C[C@H]2CCCC3CCC[C@H](C1)N32 15146111 MOQNYBQLQBMEKL-FIYWTHMPSA-N 193.334 3.192 0 1 AGAF CC/C=C\CCC(=O)OCCCCC 238777878 DKCXCURAMROADU-ALCCZGGFSA-N 198.306 3.466 0 1 AGAF C[C]1C=CN(Cc2ccccc2)C=C1 2356818508 IQYCVSPURLTPAA-UHFFFAOYSA-N 184.262 3.124 0 1 AGAF Fc1cccc(Cl)c1-c1ncco1 40566061 UOPUYLTWPOCRBR-UHFFFAOYSA-N 197.596 3.134 0 1 AGAF CC[C@H]1CCC[C@]2(CCC[C@@H](C)O2)O1 15205167 ICQGEBLJYVWKBA-WOPDTQHZSA-N 198.306 3.251 0 1 AGAF Cc1cncc(-c2cscc2C)c1 28121998 QDWDDWVYMAMPHH-UHFFFAOYSA-N 189.283 3.427 0 1 AGAF CC(C)[C@@H]1CC[C@@H](C)[C@@H]1C 100778608 MKEWIKKSNRXXFU-UTLUCORTSA-N 140.270 3.325 0 1 AGAF endogenous,in-man CC[C@@H](N=O)/C(C)=C/c1cccnc1 169723647 ZJNKUZQXZJOGMM-MXMFLMJRSA-N 190.246 3.030 0 1 AGAF CC/C=C/C=C/C1CC=CC1 138103280 PHUGJEBBPPDHCQ-SALQQRKASA-N 148.249 3.475 0 1 AGAF CCCCCC=CCCCOC(C)=O 2356285801 OVBJYGLPPVUWAV-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF CCCC=C1OC(=O)C2=C1CCCC2 2356486618 YHOZXUUDDDOBKS-UHFFFAOYSA-N 192.258 3.098 0 1 AGAF C[C@@H]1C/C=C/CCCCCCC(=O)O1 33843326 IYNKPPZNZQQWKC-OKPNEXGHSA-N 196.290 3.219 0 1 AGAF C=CC(C)=CCC=C(C)COC(C)=O 2356285507 RNKUOBQYBVPNSU-UHFFFAOYSA-N 194.274 3.018 0 1 AGAF C/C=C/C(C)=C\C=C(C)C 59574938 VMJZCRLJWCETEG-VOFQGDAYSA-N 136.238 3.475 0 1 AGAF biogenic,in-vitro COc1c(C)ccc(C(C)C)c1OC 138630577 REQCNFPLPYDNEG-UHFFFAOYSA-N 194.274 3.136 0 1 AGAF C/C=C/[C@@H]1C=CCC=CC1 216577391 FVIYYLINVHAYEL-BPQDVTRRSA-N 134.222 3.085 0 1 AGAF C[C@@H]1CC[C@@H]2[C@@H](CCCC2(C)C)C1=O 2356397039 DZNFFXWKJFMPIS-GMTAPVOTSA-N 194.318 3.428 0 1 AGAF CO[C@H]1C=C(C)CC[C@H]1C(C)C 40834997 BBVRHQWSUQMSQI-QWRGUYRKSA-N 168.280 3.014 0 1 AGAF C/C=C\C=C\CCCCCCCO 15146082 CSWBSLXBXRFNST-AWYLAFAOSA-N 182.307 3.452 0 1 AGAF CC/C=C\C=C\CCCCCCO 15146080 SSGXHMNJZLXQIW-DNVGVPOPSA-N 182.307 3.452 0 1 AGAF C(=C1CCC1)c1nc2ccccc2[nH]1 587964578 DFRTYDPQPGNQHZ-UHFFFAOYSA-N 184.242 3.130 0 1 AGAF CC=CCCC(=O)OCCC=CCC 2356524233 WGKGNHCLNHFGQO-UHFFFAOYSA-N 196.290 3.242 0 1 AGAF CC1=CC[C@H](C)[C@@H](C)[C@@]12C=C[C@H](C)O2 6037415 WYTVJTNOJJKEEQ-FTYKPCCVSA-N 192.302 3.322 0 1 AGAF in-man CC1=CC[C@@H](C)[C@@H](C)[C@]12C=C[C@H](C)O2 6030733 WYTVJTNOJJKEEQ-MGAJPHDKSA-N 192.302 3.322 0 1 AGAF in-man C/C=C/[C@H]1CC=C(C)CC1 85530546 YTTNUNRNRDQUKQ-FSIBCCDJSA-N 136.238 3.309 0 1 AGAF biogenic,in-vitro p12p3p1p23 256067727 OBSZRRSYVTXPNB-UHFFFAOYSA-N 123.896 3.445 0 1 AGAF in-vitro CC[C@@H]1CCC[C@@]2(CCC[C@H](C)O2)O1 85756462 ICQGEBLJYVWKBA-QJPTWQEYSA-N 198.306 3.251 0 1 AGAF CC1(F)C2CC3CC(C2)CC1C3 44360868 POGQWPRQSZQZPE-UHFFFAOYSA-N 168.255 3.171 0 1 AGAF CCc1ccc2cc(F)cc(F)c2n1 95600224 BUZLATQAKPOWKR-UHFFFAOYSA-N 193.196 3.075 0 3 AGAF CC(C)CCC[C@H]1CCCCC(=O)O1 14592868 UBMFFGFEUOLSRP-LLVKDONJSA-N 198.306 3.299 0 1 AGAF CCCCCC[C@H]1C[C@H]2C=CO[C@H]2O1 34480591 HJQLXPVYELWZPL-WOPDTQHZSA-N 196.290 3.232 0 1 AGAF CC1=CC[C@H](C(C)=CO)CC1 2356485849 VIFCNDPTMUUZCW-JTQLQIEISA-N 152.237 3.195 0 1 AGAF CCCCC=CC[C@H](C(=O)O)C(C)C 2356872947 ZCECLCUTNXLMPZ-NSHDSACASA-N 198.306 3.480 0 1 AGAF S=c1cc(C2CC2)ss1 299820490 BNQIDYFZLSUBBZ-UHFFFAOYSA-N 174.315 3.416 0 1 AGAF CCCCCC1=CC(=N)C(C)(C)O1 26740964 WROAVDIWCVRYOG-UHFFFAOYSA-N 181.279 3.279 0 1 AGAF CCCCc1nc(CC)sc1C 95620560 MMIJPCYXLZBTSY-UHFFFAOYSA-N 183.320 3.357 0 1 AGAF endogenous,in-man FC[C@H](F)Cc1c[nH]c2ccccc12 473151226 OKEINRJGYITMOB-SECBINFHSA-N 195.212 3.018 0 1 AGAF CC1=C(C=C[C@@H](C)O)C(C)(C)CC=C1 2356752800 SJICFWRZYCWFOK-LLVKDONJSA-N 192.302 3.226 0 1 AGAF C=CC1=C(C)[C@@H]2CC[C@@H](C)C[C@H]2OC1 28824368 JSLAVPRBYBKSJG-JIMOISOXSA-N 192.302 3.324 0 1 AGAF CCC=C[C@H]1C=CCC=CC1 2356571152 KIFXGGYCNMHCSX-LLVKDONJSA-N 148.249 3.475 0 1 AGAF CCCCCc1nc(CC)c(C)o1 95619765 XEMLMOMQGUPHIU-UHFFFAOYSA-N 181.279 3.278 0 1 AGAF endogenous,in-man CCCc1cnc2cccc3c2c1CC3 587212573 BXJQBQVCCFSNLG-UHFFFAOYSA-N 197.281 3.286 0 1 AGAF CC[C@H]1CCC[C@@]2(CC[C@H](CC)O2)O1 169633698 IWEQWVHHNRXINS-SDDRHHMPSA-N 198.306 3.251 0 1 AGAF CCC(C)=CCC[C@H](CC)OC(C)=O 2356468104 QRZWIFRIDCAACK-LBPRGKRZSA-N 198.306 3.465 0 1 AGAF CC[C@H]1CCC[C@@]2(CCC[C@@H](C)O2)O1 15205165 ICQGEBLJYVWKBA-GRYCIOLGSA-N 198.306 3.251 0 1 AGAF CC1=C(C)C(C)(C)CC1 85974947 MZTWSHKTTZVPJL-UHFFFAOYSA-N 124.227 3.143 0 1 AGAF CC=CC=CC=CCCC=CC(=O)O 2356557115 ASTBWPMXGJCVAM-UHFFFAOYSA-N 192.258 3.096 0 1 AGAF CCCCCc1nc(C)c(C)s1 95620558 VKEZOMGNMKPHCY-UHFFFAOYSA-N 183.320 3.493 0 1 AGAF endogenous,in-man CC/C(C)=C/CC[C@@H](CC)OC(C)=O 34306986 QRZWIFRIDCAACK-ZJNQMXKESA-N 198.306 3.465 0 1 AGAF CC1=CC=C[CH]N1Cc1ccccc1 2356844096 GEZTVNNVPNABLA-UHFFFAOYSA-N 184.262 3.124 0 1 AGAF CC=C(C)c1ccc(CCC)c(=O)o1 2356431139 DNKFPTMHUAGHPS-UHFFFAOYSA-N 192.258 3.016 0 1 AGAF CCC=CCCC(OCC)OCC 2356285315 BOALWZNGHWYCRG-UHFFFAOYSA-N 186.295 3.132 0 1 AGAF CC[C@H](C)/C=C/CC[C@@H](C)C(=O)O 33820253 UNJOGCWDIKMFQI-IUUOVRRDSA-N 184.279 3.090 0 1 AGAF C[C]1C=CN(Cc2cccc(C)c2)C=C1 2356868850 WCECZAKROMPCAW-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF C/C1=C\C=C\[C@H](C)CCC1 194956729 VMXWYKXQWHKSHB-ZGNJOKFUSA-N 136.238 3.309 0 1 AGAF CCCC=CCCCCCCO 2356626020 HSSDVVQQUVHRTR-UHFFFAOYSA-N 170.296 3.286 0 1 AGAF CC(C)C1=CC[C@@H](C)C=C1 59587954 AAIXZDBTEWDLSG-VIFPVBQESA-N 136.238 3.165 0 1 AGAF endogenous,in-man C[C@@H]1CC=C2C(C)(C)CC=C[C@@]2(C)O1 15169218 HUXGOQHTDHIKSS-ZWNOBZJWSA-N 192.302 3.466 0 1 AGAF endogenous,in-man Cc1cnc2c(C)cccc2c1C 75260357 VHSHPPVFWFSBJO-UHFFFAOYSA-N 171.243 3.160 0 1 AGAF C[C@H]1CCCc2cc(F)ccc21 103192348 IJQWBCPVPYZKKB-QMMMGPOBSA-N 164.223 3.266 0 1 AGAF Cn1cc(-c2ccoc2)c2ccccc21 36338556 UFMJKAKKDCGNEF-UHFFFAOYSA-N 197.237 3.438 0 1 AGAF in-vivo C[C@@H]1C[C@@H]2CCC[C@H]3CCC[C@H](C1)N32 238756607 MOQNYBQLQBMEKL-FNFFVJSTSA-N 193.334 3.192 0 1 AGAF CCC=CC1=C(C)[C@@H](O)CCC1(C)C 2356329105 SPJJJLMGNIWHRG-LBPRGKRZSA-N 194.318 3.450 0 1 AGAF CC[C@@H]1C[C@H](C)C[C@H]1C 136753633 VMCXXGFUCWAIIN-IWSPIJDZSA-N 126.243 3.079 0 1 AGAF CC[C@H]1SC(=O)c2ccccc21 95552019 HJZRAZLNJIFTML-SECBINFHSA-N 178.256 3.025 0 1 AGAF CCCCC=CCCCCOC(C)=O 2356448246 VTUFOIHYMMMNOM-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF CC[C@H]1CCC[C@@H](C)[C@@H]1C 81139333 VJIJHYHFBLLMQS-UTLUCORTSA-N 140.270 3.469 0 1 AGAF CC[C@H](C)C1=N[C@@H](C)[C@H](CC)S1 95618187 RFBWQYHRQKASFM-CIUDSAMLSA-N 185.336 3.345 0 1 AGAF endogenous,in-man CC[C@H]1CC[C@]2(CCC[C@@H](CC)O2)O1 169633695 IWEQWVHHNRXINS-WOPDTQHZSA-N 198.306 3.251 0 1 AGAF CC=C[C@@H]1OC[C@@H](CC)[C@@H](CCC)O1 1857621865 ZBUDOBDQRRGWFF-IJLUTSLNSA-N 198.306 3.130 0 1 AGAF CC=C[C@@H]1O[C@H]2CC[C@H](C)[C@H]1C2(C)C 2356706900 WWNGLGYTNIOAPZ-FIQHERPVSA-N 194.318 3.402 0 1 AGAF CCC=CCOC(=O)CCCCC 2356285932 ZZFNQLFGNVPSOG-UHFFFAOYSA-N 184.279 3.076 0 1 AGAF C[C@H]1C[C@H]2CC[C@H]1SC2(C)C 2356738051 TVPJGSSHSKSSQV-DJLDLDEBSA-N 170.321 3.317 0 1 AGAF CCCCC[C@]1(C)OC(=O)C(C)=C1C 14822765 ZQHNFAIHBGTIMX-LBPRGKRZSA-N 196.290 3.219 0 1 AGAF CCCC12C[C@@H]3C[C@H](CC(N)(C3)C1)C2 100499207 COHBMLHLXRNIBJ-ZSVAQUKISA-N 193.334 3.084 0 1 AGAF C/C=C/C=C1/C(C)(C)[C@@H]2CC[C@@]1(C)O2 196973979 RRUCICKXWFEVIP-XPGLLZGJSA-N 192.302 3.466 0 1 AGAF CCCCCC=CC[C@H]1CCC(=O)O1 2356521278 QFXOXDSHNXAFEY-NSHDSACASA-N 196.290 3.219 0 1 AGAF Fc1sc2c(c1F)[C@H]1CC[C@@H]2C1 1639475 AZGCQKXBHQVHFX-CRCLSJGQSA-N 186.226 3.391 0 1 AGAF Cc1cn2c(cc3ccccc32)c(C)n1 28563838 DOWKILPGZYEZSQ-UHFFFAOYSA-N 196.253 3.104 0 1 AGAF C[C@@H]1CC2=CCC[C@H]3CCC[C@H](C1)N23 238770057 GKCAPZDBPLRKGW-NTZNESFSSA-N 191.318 3.317 0 1 AGAF CC/C=C\C/C=C\C=C\C(=O)OCC 13433792 KRCQDQXKPOKJOE-GCTHIBTKSA-N 194.274 3.018 0 1 AGAF endogenous,in-man C/C1=C\C[C@@H](O)CC/C(C)=C/CC1 238055059 OVKJZLINCLLSDN-CESJFQIBSA-N 180.291 3.204 0 1 AGAF C[C@H]1CCC[C@]2(C)CCCC[C@@]12O 2585474 JLPUXFOGCDVKGO-SDDRHHMPSA-N 182.307 3.118 0 1 AGAF endogenous,in-man CC1=C[C@@H]2CCC[C@@H]3CCC[C@@H](C1)N23 14439568 DBXKJEFGYDXYLD-AGIUHOORSA-N 191.318 3.112 0 1 AGAF CC[C@@H](C)c1cc(C)c(C)cn1 2356645360 NBZHGWVSBQLDMM-MRVPVSSYSA-N 163.264 3.212 0 1 AGAF C=C/C(C)=C/C/C=C(\C)COC(C)=O 95620471 RNKUOBQYBVPNSU-AMMQDNIMSA-N 194.274 3.018 0 1 AGAF endogenous,in-man CC[C@H](C)C[C@@H](C)C=C(C)C(=O)O 2356719835 JFYAXXZUKVGZAG-DTWKUNHWSA-N 184.279 3.090 0 1 AGAF CCc1cc[nH]c2c3ccccc3nc1-2 101381830 WAZGPMVTYAZPIV-UHFFFAOYSA-N 196.253 3.230 0 1 AGAF CC(C)=CCSC(=O)CC(C)C 14590679 XRSCNXJBNPBYOO-UHFFFAOYSA-N 186.320 3.259 0 1 AGAF O=C1C/C=C\CCCCCCCCO1 137303461 IWDWUDBQBAHLLF-VURMDHGXSA-N 196.290 3.220 0 1 AGAF CCCCC[C@@H](C)C=C(C)C(=O)O 2356723294 DGIYLPWYXMMVDH-SECBINFHSA-N 184.279 3.234 0 1 AGAF CC(=O)CC(C)=CCC=C(C)C 2356736738 LLPHCJKTUJMQEQ-UHFFFAOYSA-N 166.264 3.268 0 1 AGAF CC(C)=CCCC(C)=C[C@H](C)O 2356392077 NYPOJSCNHYUZRG-NSHDSACASA-N 168.280 3.060 0 1 AGAF C=C/C(C)=C/C=C/C(C)(C)OC 38363078 GGFBSJIELNEVTR-FIFLTTCUSA-N 166.264 3.100 0 1 AGAF CO[C@H]1C=C(C)CC[C@@H]1C(C)C 40835001 BBVRHQWSUQMSQI-MNOVXSKESA-N 168.280 3.014 0 1 AGAF CC(C)=CCC[C@@H](C)[C@@H]1OC[C@@H](C)O1 100776193 UVCDCGGGCGCIRU-IJLUTSLNSA-N 198.306 3.130 0 1 AGAF endogenous,in-man C=C/C(C)=C/c1cc(C)co1 39147466 KEVUCOVVHJNLQA-VMPITWQZSA-N 148.205 3.177 0 1 AGAF C/C=C/C(C)=C/C=C(C)C 59295851 VMJZCRLJWCETEG-FTKIWFIZSA-N 136.238 3.475 0 1 AGAF biogenic,in-vitro CC=C[C@H](C)C(=O)OCCCCCC 2356284769 BSKRYZBCMPUFRS-NSHDSACASA-N 198.306 3.322 0 1 AGAF CCC/C=C/c1ccco1 5819419 LKSYSJTUBQSZBS-GQCTYLIASA-N 136.194 3.093 0 1 AGAF endogenous,in-man CCO[C@@H]1C=C(C)CC[C@@H]1C(C)C 96014357 IGDOLPGZDYSOBC-VXGBXAGGSA-N 182.307 3.404 0 1 AGAF CCN(CC)c1ccccc1SC 202121024 LXGKVRDHHJOHIC-UHFFFAOYSA-N 195.331 3.255 0 1 AGAF C[C@H]1CCCC(C)(C)[C@H]1C 115353167 BUOAKQCLRBVIOX-IUCAKERBSA-N 140.270 3.469 0 1 AGAF C[C@@H]1C[C@@H]2CCC[C@@H]3CCC[C@H](C1)N23 238770071 MOQNYBQLQBMEKL-CZWJUEIWSA-N 193.334 3.192 0 1 AGAF CCCCCC=Cc1cccc(=O)o1 2356403669 QWKPOUXRDIJRMG-UHFFFAOYSA-N 192.258 3.233 0 1 AGAF CC[C@@H](C)C[C@H]1CCCCN1CC 2356680850 WQWZANVZHLEAHB-VXGBXAGGSA-N 183.339 3.297 0 1 AGAF Cc1ccc2c(c1)nc(C)c1cccn12 169348652 CJWIPGQNHSIVSC-UHFFFAOYSA-N 196.253 3.104 0 1 AGAF CC1=CN(Cc2ccccc2C)[CH]C=C1 2356845726 IGKHFDXZJYHBNN-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF CCC[C@H]1SC(=O)c2ccccc21 95554655 VDRORVPUYRWDFT-SNVBAGLBSA-N 192.283 3.415 0 1 AGAF CCC=C(C)C(=O)O[C@H](C)CCC 2356495848 HPKANHQEOBMBEF-SNVBAGLBSA-N 184.279 3.075 0 1 AGAF CC[C@H](N=O)/C(C)=C/c1cccnc1 169723648 ZJNKUZQXZJOGMM-DJYGCBNOSA-N 190.246 3.030 0 1 AGAF CC(C)C[C@H]1OCCC=C[C@@H]1C 7992420 YVAJGXIPOARILZ-WDEREUQCSA-N 168.280 3.014 0 1 AGAF CCC=C(C)c1ccc(CC)c(=O)o1 2356493252 MHYXYBIZEFPTAE-UHFFFAOYSA-N 192.258 3.016 0 1 AGAF C/C=C/c1cc2c3c(cccc3n1)CC2 587214361 SPGCQDQPIVGWFQ-DUXPYHPUSA-N 195.265 3.367 0 1 AGAF CC=CC=CC=CC1=NCCCC1 2356573201 DHQABWCNLXWKMG-UHFFFAOYSA-N 175.275 3.300 0 1 AGAF c1ccc2c([C@H]3CCO3)cccc2c1 36387676 XBMPCXFKGZYROD-CYBMUJFWSA-N 184.238 3.301 0 3 AGAF C1=CC2=Nc3ccccc3S[C@@H]2C=C1 100076138 UTOHXUCINHSOMQ-LLVKDONJSA-N 199.278 3.359 0 1 AGAF in-vitro CC(C)[C@@H]1CC[C@H](C)[C@H]1C 85947594 MKEWIKKSNRXXFU-AEJSXWLSSA-N 140.270 3.325 0 1 AGAF endogenous,in-man CC[C@H](C)c1cc(C)c(C)cn1 238769387 NBZHGWVSBQLDMM-QMMMGPOBSA-N 163.264 3.212 0 1 AGAF C[C@H]1CCC[C@@]2(C[C@H](C)C[C@H](C)O2)O1 38866572 GQFXONDLLBLIDP-NOOOWODRSA-N 198.306 3.107 0 1 AGAF CCC=CC=CC1CC=CC1 2356607743 PHUGJEBBPPDHCQ-UHFFFAOYSA-N 148.249 3.475 0 1 AGAF C/C=C/CCC(=O)OCC/C=C\CC 14438725 WGKGNHCLNHFGQO-GUBXDBFYSA-N 196.290 3.242 0 1 AGAF endogenous,in-man CC(C)=CCC[C@@H](C)[C@H]1OC[C@@H](C)O1 100776194 UVCDCGGGCGCIRU-UTUOFQBUSA-N 198.306 3.130 0 1 AGAF endogenous,in-man CC=CCC1=CC=CCC1 2356416179 KRIFSZAXQKBLQM-UHFFFAOYSA-N 134.222 3.229 0 1 AGAF CC[C@@H](C)C[C@@H](C)C=CC=CC(=O)O 2356800478 RAHILNFIGFMRFR-MNOVXSKESA-N 196.290 3.256 0 1 AGAF C=CC1=C2CC[C@@H]2CCC1 238771736 CCJGZHPMTLFOLZ-VIFPVBQESA-N 134.222 3.063 0 1 AGAF CC(C)=CCC[C@H](C)Cc1ncc[nH]1 87722352 VFNXTSLJXQNZHO-NSHDSACASA-N 192.306 3.335 0 1 AGAF CCc1cssc1=S 28136422 VCVVZOWIDGXEQT-UHFFFAOYSA-N 162.304 3.101 0 1 AGAF CC(C)=CCC[C@@H](C)Cc1ncc[nH]1 87722355 VFNXTSLJXQNZHO-LLVKDONJSA-N 192.306 3.335 0 1 AGAF CC=C[C@@H]1CC=C(C)CC1 2356571683 YTTNUNRNRDQUKQ-SNVBAGLBSA-N 136.238 3.309 0 1 AGAF CC[C@H]1CC=C(C)CC1 139810307 OAQAQVGBDFLLCM-VIFPVBQESA-N 124.227 3.143 0 1 AGAF CC=C[C@H]1O[C@H]2CC[C@H](C)[C@H]1C2(C)C 2356706902 WWNGLGYTNIOAPZ-WHOHXGKFSA-N 194.318 3.402 0 1 AGAF O=C1C/C=C/CCCCCCCCO1 14449158 IWDWUDBQBAHLLF-SOFGYWHQSA-N 196.290 3.220 0 1 AGAF CC=CC=CCC[C@@H]1CCCCN1 2356802434 SFVAQDFSJKXPAC-GFCCVEGCSA-N 179.307 3.041 0 1 AGAF CC=C1CCCC1(C)C 2356689997 IJDNXMNCGKAWHQ-UHFFFAOYSA-N 124.227 3.143 0 1 AGAF C/C=C\c1ccc(OC)c(OCC)c1 14589814 MEZOHEWMHLQBII-XQRVVYSFSA-N 192.258 3.127 0 1 AGAF endogenous,in-man C/C=C(/O)CCCCC 100289828 UIRVMCAAPSEQTC-XBXARRHUSA-N 128.215 3.029 0 1 AGAF CC=C[C@H]1C=CCC=CC1 2356687919 FVIYYLINVHAYEL-SNVBAGLBSA-N 134.222 3.085 0 1 AGAF CC(=O)O/C=C(\C)CCC=C(C)C 95868820 FMFCRRDJQXJLBD-CSKARUKUSA-N 182.263 3.200 0 1 AGAF C[C]1C=CN(Cc2ccccc2C)C=C1 2356817630 PJWUEMDYNRZGMV-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF CC/C=C/c1ccc(OC)cc1 1621134 XDQBFRZHMLRPGN-SNAWJCMRSA-N 162.232 3.118 0 1 AGAF CCCCC[C@H](C)C[C@@H](C)C(=O)O 15120217 VZGBLQCTTKLZKX-VHSXEESVSA-N 186.295 3.314 0 1 AGAF C[C@@H]1CCCCC=CCCCC(=O)O1 2356655807 LDWZVYJMOWTMFA-LLVKDONJSA-N 196.290 3.219 0 1 AGAF CC[C@@H](C)C[C@H](C)C=C(C)C(=O)O 2356719834 JFYAXXZUKVGZAG-BDAKNGLRSA-N 184.279 3.090 0 1 AGAF CC=CCCCCCCCCO 2356388235 XWGRSDLPOHMWEO-UHFFFAOYSA-N 170.296 3.286 0 1 AGAF CC[C@@H]1CCC[C@@H](C)[C@@H]1C 81139332 VJIJHYHFBLLMQS-KXUCPTDWSA-N 140.270 3.469 0 1 AGAF CCC1=CCCc2cc(OC)ccc21 34999429 DMSOFGPGHKQYMB-UHFFFAOYSA-N 188.270 3.435 0 1 AGAF CCC[C@@H]1SC(=O)c2ccccc21 95554656 VDRORVPUYRWDFT-JTQLQIEISA-N 192.283 3.415 0 1 AGAF O=N[C@@H]1CCCSc2ccccc21 169688520 AZPISSVXGKVCNT-SECBINFHSA-N 193.271 3.380 0 1 AGAF CCC=CCC[C@@H]1CCCC1=O 2356329047 RCJIQNYPBKOVOC-SNVBAGLBSA-N 166.264 3.102 0 1 AGAF Fc1ccccc1Oc1cccnc1 27103024 RAWJVKJJJPYTHC-UHFFFAOYSA-N 189.189 3.013 0 1 AGAF CC[C@H](N=O)/C(C)=C/c1ccncc1 169723650 GOJJWAOCMJUGEU-FBOQAHMBSA-N 190.246 3.030 0 1 AGAF CO[C@@H]1CC(C)=C(C)C(C)(C)C1 2356782308 DPGTYCCAXUKDIQ-SNVBAGLBSA-N 168.280 3.158 0 1 AGAF C[C@@H]1Cc2ssc(=S)c2C1 53312804 FMOJKTNJTYDXLK-BYPYZUCNSA-N 188.342 3.274 0 1 AGAF CC[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C 85735195 VXGVKPGULBZBOZ-HBNTYKKESA-N 182.307 3.284 0 1 AGAF CC1=C/C=C/[C@H](C)CCC1 194956719 VMXWYKXQWHKSHB-NOLBVEODSA-N 136.238 3.309 0 1 AGAF CC/C=C/CCCc1ccccn1 238753541 RJUAYLNQUWVPTC-ONEGZZNKSA-N 175.275 3.371 0 1 AGAF CCc1cccc2cc(C)c(C)nc12 149479250 KOHJXAOVHZZTQJ-UHFFFAOYSA-N 185.270 3.414 0 1 AGAF C/C=C/C1=C(C)C=CCC1 163405185 JYXMWRFAAXNIPT-ZZXKWVIFSA-N 134.222 3.229 0 1 AGAF CC=Cc1ccc(OC)c(OCC)c1 2356285451 MEZOHEWMHLQBII-UHFFFAOYSA-N 192.258 3.127 0 1 AGAF CC(C)=CCCC(C)=CC(C)(C)O 2356623133 BPIALUCKEZWHIF-UHFFFAOYSA-N 182.307 3.450 0 1 AGAF CCCCC[C@H](C)C=C(C)C(=O)O 2356723295 DGIYLPWYXMMVDH-VIFPVBQESA-N 184.279 3.234 0 1 AGAF C[C@@H]1CC[C@H]2[C@@H](CCCC2(C)C)C1=O 2356397040 DZNFFXWKJFMPIS-MXWKQRLJSA-N 194.318 3.428 0 1 AGAF CCCCCC=CCOC(=O)CCC 2356315697 GPINUUWEKPNDBB-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF CC(=O)C(F)(F)CCC(C)(C)C 198951530 VSNJJLPUDBPXPY-UHFFFAOYSA-N 178.222 3.037 0 1 AGAF CC=CC1CCC(C)CC1 2356483796 YDFSNGYYRPSYIJ-UHFFFAOYSA-N 138.254 3.389 0 1 AGAF CC1(C)Cc2cc3ccncc3cc2C1 621485796 LPJMQHYUQNDULX-UHFFFAOYSA-N 197.281 3.360 0 1 AGAF CN(C)c1cccc(-c2ccccc2)c1 39331367 OJDQXDNHWPIWAK-UHFFFAOYSA-N 197.281 3.420 0 1 AGAF CCCC=CCCCC(C)=O 2356650471 HGEIKNKKGMVLQZ-UHFFFAOYSA-N 154.253 3.102 0 1 AGAF Fc1sc2c(c1F)[C@@H]1CC[C@H]2C1 1639476 AZGCQKXBHQVHFX-UHNVWZDZSA-N 186.226 3.391 0 1 AGAF CCC[C@H]1CCC[C@]2(CCCCO2)O1 14680426 YXQHYQQMZIVOTI-RYUDHWBXSA-N 198.306 3.252 0 1 AGAF CCCCc1nc(CC)c(CC)o1 32163571 LVIUUUNWXOKYDD-UHFFFAOYSA-N 181.279 3.142 0 1 AGAF endogenous,in-man CCn1c2ccccc2c2cnccc21 29062240 KHJVXHPPMMSRIE-UHFFFAOYSA-N 196.253 3.209 0 1 AGAF CC=C[C@@H]1OC[C@H](CC)[C@H](CCC)O1 1857621867 ZBUDOBDQRRGWFF-SDDRHHMPSA-N 198.306 3.130 0 1 AGAF CC[C@@H](C)/C=C/CC[C@H](C)C(=O)O 33820254 UNJOGCWDIKMFQI-NVETZNIKSA-N 184.279 3.090 0 1 AGAF C=C/C=C/CCCCCC(=O)OCC 169622376 SLYLYHJYVPCWAP-AATRIKPKSA-N 196.290 3.242 0 1 AGAF CCCC=CCCCCC(C)=O 2356436308 HYXDYEZFMOPZOM-UHFFFAOYSA-N 168.280 3.492 0 1 AGAF CCCC=CC(=O)OCCCCCC 2356731943 NGQTTWDHJIMWOI-UHFFFAOYSA-N 198.306 3.466 0 1 AGAF CC(=O)OC[C@H](C)[C@H]1CC[C@H](C)CC1 238779630 BWLYPYVFUBNCOM-JBLDHEPKSA-N 198.306 3.012 0 1 AGAF C[C@H]1CCCCC=CCCCC(=O)O1 2356655808 LDWZVYJMOWTMFA-NSHDSACASA-N 196.290 3.219 0 1 AGAF CCCCC[C@H]1CC[C@@H](OCC)O1 221017435 KDJQBQSGBIXHLV-QWRGUYRKSA-N 186.295 3.108 0 1 AGAF CCC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356532554 ORUJVSLPJOWGCM-QJPTWQEYSA-N 196.334 3.386 0 1 AGAF CC[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C 15205100 VXGVKPGULBZBOZ-AXFHLTTASA-N 182.307 3.284 0 1 AGAF O=C1CCCCCCC/C=C\CCO1 135891524 FZKPUQQWULXMCD-ALCCZGGFSA-N 196.290 3.220 0 1 AGAF N=Cc1c2ccc[nH]c-2c2ccccc12 6112588 LQJNQNGNLFTFEF-UHFFFAOYSA-N 194.237 3.270 0 1 AGAF C[C@@H]1C[C@H]2CC[C@H]1SC2(C)C 2356738052 TVPJGSSHSKSSQV-IWSPIJDZSA-N 170.321 3.317 0 1 AGAF CCCCCC=CCC=CCCO 2356630584 WVTVMLXNKUWGBH-UHFFFAOYSA-N 182.307 3.452 0 1 AGAF C/C=C\[C@H]1OC[C@H](CC)[C@@H](CCC)O1 16892629 ZBUDOBDQRRGWFF-BRPIDBKMSA-N 198.306 3.130 0 1 AGAF Cc1cccc(-c2ccn(C)c2)c1 29130959 PCXIPRGEKJXOBL-UHFFFAOYSA-N 171.243 3.001 0 1 AGAF O=Nc1ccc(NO)c2ccccc12 18166609 NSDRTYGINCDIEJ-UHFFFAOYSA-N 188.186 3.039 0 3 AGAF CC(=N)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 169300895 UHGUHJJJPBJMMZ-JFGNBEQYSA-N 195.306 3.215 0 1 AGAF C/C=C(\F)P(=O)(OCC)OCC 1648121 STGVFUAXZNHPQW-QPJJXVBHSA-N 196.158 3.083 0 1 AGAF COC(C)(C)C1=CC[C@@H](C)CC1 5853669 RSCHNGIUSXNPNV-SECBINFHSA-N 168.280 3.158 0 1 AGAF CC(C)C1=CC[C@H](C)C=C1 86034091 AAIXZDBTEWDLSG-SECBINFHSA-N 136.238 3.165 0 1 AGAF endogenous,in-man CC(C)=C/C=C\C(C)C 78954729 HQTKNGJJNNTBLG-WAYWQWQTSA-N 124.227 3.165 0 1 AGAF endogenous,in-man CC1(C)C=C[C@@](C)(c2ccccc2)O1 169344278 UQWWUPKHKVGJSN-ZDUSSCGKSA-N 188.270 3.267 0 1 AGAF C[C@@H]1C=CCCO[C@H]1c1ccccc1 7992305 QXNOPRHAWQNIHM-DGCLKSJQSA-N 188.270 3.340 0 1 AGAF C/C=C/[C@@H]1OC[C@H](CC)[C@@H](CCC)O1 253783566 ZBUDOBDQRRGWFF-NMKAKRQMSA-N 198.306 3.130 0 3 AGAF CCC[C@@H]1CCC[C@@]2(CCCCO2)O1 14680420 YXQHYQQMZIVOTI-VXGBXAGGSA-N 198.306 3.252 0 1 AGAF CC1=CN(Cc2cccc(C)c2)[CH]C=C1 2356821049 ULTLVUCCBWULRD-UHFFFAOYSA-N 198.289 3.432 0 1 AGAF C/C=C\C1=C(C)C=CCC1 238778959 JYXMWRFAAXNIPT-UTCJRWHESA-N 134.222 3.229 0 1 AGAF C/C=C/C1CC=CCC=CC1 85809376 QCOUZYUELREXQU-BYYBACCQSA-N 148.249 3.475 0 1 AGAF Fc1sc2c(c1F)[C@H]1CC[C@H]2C1 101159595 AZGCQKXBHQVHFX-WHFBIAKZSA-N 186.226 3.391 0 1 AGAF CC=C[C@H]1CC=C(C)CC1 2356571682 YTTNUNRNRDQUKQ-JTQLQIEISA-N 136.238 3.309 0 1 AGAF CC(C)CCC[C@H](C)CCOC=O 5759000 AGARWNGUJKCDII-NSHDSACASA-N 186.295 3.012 0 1 AGAF CC[C@@H]1SC(CC(C)C)=N[C@@H]1C 95618193 VRMJLCZXVASWQJ-BDAKNGLRSA-N 185.336 3.345 0 1 AGAF endogenous,in-man C/C=C(\O)CCCCC 100289831 UIRVMCAAPSEQTC-YWEYNIOJSA-N 128.215 3.029 0 1 AGAF CC1=CCCC(C)(C)[C@H]1C=C[C@H](C)O 2356461685 PWDOJWCZWKWKSE-RYUDHWBXSA-N 194.318 3.306 0 1 AGAF C[C@@H]1CCCCCCCCCC(=O)O1 14449131 IBLSRZGJYAOPLB-LLVKDONJSA-N 198.306 3.443 0 1 AGAF C[C@@]12CCC[C@@](O)(C1)[C@H]1CC[C@H]1CC2 2356359568 NRLHQCOMKSHDHB-ZDEQEGDKSA-N 194.318 3.118 0 1 AGAF C[C@@H]1CC[C@@H]2[C@H](CCCC2(C)C)C1=O 238743141 DZNFFXWKJFMPIS-OUAUKWLOSA-N 194.318 3.428 0 1 AGAF C[C@H]1C=CCCO[C@H]1c1ccccc1 7992306 QXNOPRHAWQNIHM-WCQYABFASA-N 188.270 3.340 0 1 AGAF C/C=C/[C@@H]1OC[C@H](CC)[C@H](CCC)O1 253783561 ZBUDOBDQRRGWFF-LBYHSRGNSA-N 198.306 3.130 0 3 AGAF CCO[C@@]1(C)CC[C@]2(C(C)C)C[C@H]12 90471569 NOQJZZYQMRJNHB-GRYCIOLGSA-N 182.307 3.238 0 1 AGAF C=C(c1ccccc1)c1cccnc1 5137896 AAEOSEDYHVWUIF-UHFFFAOYSA-N 181.238 3.143 0 1 AGAF CC/C=C\C=C\C1CC=CC1 138209751 PHUGJEBBPPDHCQ-HMRFFJRGSA-N 148.249 3.475 0 1 AGAF CCC=CCC=CCC=CCC(=O)O 2356599530 CTFJSBPSFUSONR-UHFFFAOYSA-N 194.274 3.320 0 1 AGAF CC(C)C[C@@H]1OCCC=C[C@@H]1C 7992422 YVAJGXIPOARILZ-QWRGUYRKSA-N 168.280 3.014 0 1 AGAF CCC(CC)[C@H](C)CCOC(C)=O 145508187 NCHJIJCRXQRDGU-SECBINFHSA-N 186.295 3.012 0 1 AGAF CC1=CC[C@H](C)[C@@H](C)[C@]12C=C[C@H](C)O2 6037416 WYTVJTNOJJKEEQ-SYEHKZFSSA-N 192.302 3.322 0 1 AGAF in-man CC=C[C@H]1O[C@H]2CC=C(C)[C@H]1C2(C)C 2356457895 DUQZZCOYQGZPEG-GRYCIOLGSA-N 192.302 3.322 0 1 AGAF CC=CC(C)=CC=C(C)C 2356779646 VMJZCRLJWCETEG-UHFFFAOYSA-N 136.238 3.475 0 1 AGAF CCCc1ccc(C)c(C)c1 88248082 FZJVYOOQGFZCSY-UHFFFAOYSA-N 148.249 3.256 0 1 AGAF CCCCCC=CC[C@@H]1CCC(=O)O1 2356521277 QFXOXDSHNXAFEY-LLVKDONJSA-N 196.290 3.219 0 1 AGAF C[C@@H]1CC[C@H]2C[C@@H]1SC2(C)C 6031128 FAXNZPOZWCWYBD-VGMNWLOBSA-N 170.321 3.317 0 1 AGAF endogenous,in-man CC1(C)C[C@]2(C)CC[C@@H]1C2 100075610 HINAOCRDJFBYGD-PSASIEDQSA-N 138.254 3.223 0 1 AGAF in-vitro CC=CC=CCC[C@H]1CCCCN1 2356802435 SFVAQDFSJKXPAC-LBPRGKRZSA-N 179.307 3.041 0 1 AGAF FC/C=C/c1ccc2ccccc2n1 96937472 GBWXSEYJEGYXFX-HWKANZROSA-N 187.217 3.218 0 1 AGAF C/C1=C\C=C[C@@H](C)CCC1 169304297 VMXWYKXQWHKSHB-KHUMXGHVSA-N 136.238 3.309 0 1 AGAF C/C=C/C=C\C=C\CC/C=C/C(=O)O 33822111 ASTBWPMXGJCVAM-AKFQTPIDSA-N 192.258 3.096 0 1 AGAF CC=CC1=C(C)C=CCC1 2356603530 JYXMWRFAAXNIPT-UHFFFAOYSA-N 134.222 3.229 0 1 AGAF C[C@H]1C[C@@H](C)O[C@]2(CCC[C@H](C)O2)C1 36459500 GQFXONDLLBLIDP-NNYUYHANSA-N 198.306 3.107 0 1 AGAF CCO[C@]1(C)C=C[C@@H](C(C)C)CC1 96014354 VVTMUJNOAJKUIU-VXGBXAGGSA-N 182.307 3.404 0 1 AGAF CC=CC1CC=CCC=CC1 2356534749 QCOUZYUELREXQU-UHFFFAOYSA-N 148.249 3.475 0 1 AGAF