smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H]1O[C@H](c2ccccc2)[C@@H](C)N1C 85541313 HHPJDYZRNRHFBT-SCVCMEIPSA-N 191.274 2.424 0 1 AEAF biogenic,in-vitro Fc1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1 101025810 PSHDKMKDEJGTHJ-WPRPVWTQSA-N 191.249 2.075 0 1 AEAF Cc1coc([C@@H]2CN3CCC2CC3)c1 40641411 HHWRQCNSERZEPM-LLVKDONJSA-N 191.274 2.397 0 1 AEAF CC=CC=Cc1cccc(O)c1CO 2356596906 VPMJARGRZMWLRX-UHFFFAOYSA-N 190.242 2.474 0 1 AEAF Fc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1 4634319 GXRHSMGIBFOLIQ-WOPDTQHZSA-N 191.249 2.434 0 1 AEAF c1ccc(-c2cccc3ncnn23)cc1 1239467955 WHTWBGXMEWFUBM-UHFFFAOYSA-N 195.225 2.396 0 1 AEAF C=CC=CC=C[C@@H]1O[C@@H](C)CC1=O 2356580147 MBCSRDMQLSGMFC-ONGXEEELSA-N 178.231 2.031 0 1 AEAF C[C@@H]1CC[C@]2(CCCCO2)O1 14591110 JQEFEBJVAHPKHX-BDAKNGLRSA-N 156.225 2.082 0 1 AEAF CC(C)CN(N)CCc1ccccc1 64479843 YUUZCFKPFROPGT-UHFFFAOYSA-N 192.306 2.061 0 1 AEAF CC1(C)[C@@H]2CC=C(C(=O)O)[C@@H]1C2 100085338 XPHVDOXZJRTIMV-SVRRBLITSA-N 166.220 2.063 0 1 AEAF in-vitro CCC/C=C/C=C1/C=CC(=O)O1 95099515 VNNLRKGKDJAIBF-WEHQGULRSA-N 164.204 2.340 0 1 AEAF biogenic,in-vitro O=C1CCC[C@@]2(O)CCCCCC[C@H]12 15146101 YFAOACLUQMAESS-PWSUYJOCSA-N 196.290 2.441 0 1 AEAF CC/C=C\C=C/CCOC(C)=O 200235330 YUHQFCYVLUYKFO-RZSVFLSASA-N 168.236 2.462 0 1 AEAF CC(C)(C)[C@H]1CCc2nncnc2C1 169318572 MVCRKXYDLLJXRK-QMMMGPOBSA-N 191.278 2.023 0 1 AEAF C[n+]1ccc([C@@H]2CC=CCC2)cc1 26276240 XITSEABYQFPLHD-LLVKDONJSA-N 174.267 2.335 0 1 AEAF CCCCCc1cnco1 95620001 RZCKQDLMEGXPFA-UHFFFAOYSA-N 139.198 2.407 0 1 AEAF endogenous,in-man C[C@@H]1O[C@H]1c1nc2ccccc2[nH]1 586916806 FBHCIEHNAUILPT-IMTBSYHQSA-N 174.203 2.023 0 1 AEAF c1cc(-c2cnc3[nH]ccc3n2)ccn1 224517285 LFONGVZCHQOLMD-UHFFFAOYSA-N 196.213 2.020 0 1 AEAF CC=Cc1cccnc1 1857742473 SJLQYVZDSRERTN-UHFFFAOYSA-N 119.167 2.115 0 1 AEAF Cc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28526239 LPKHNHHBGJUJHL-VHSXEESVSA-N 173.259 2.169 0 1 AEAF CC(C)[C@@H]1CC=CC[C@@]1(C)O 70455156 BJINLEDJBRBSFK-VHSXEESVSA-N 154.253 2.360 0 1 AEAF biogenic,in-vitro CN1CCc2cccc3c2[C@H](CC3)C1 27719175 CJNLAKOJXROQCF-GFCCVEGCSA-N 187.286 2.204 0 1 AEAF CCCCCN1CCCN=C1CN=O 169726213 HTCQFHLLVWOJPL-UHFFFAOYSA-N 197.282 2.047 0 1 AEAF CCCCCN1C=CN(C)/C1=C/N=O 211519976 HDDTYXISEOQJOY-KTKRTIGZSA-N 195.266 2.461 0 1 AEAF CC(C)(Cl)c1nc2cnccc2[nH]1 587008253 MREVGFMIUYSUNJ-UHFFFAOYSA-N 195.653 2.432 0 1 AEAF c1cncc(-c2cnc3[nH]ccc3n2)c1 473151282 PBKNGUUBVZKZNQ-UHFFFAOYSA-N 196.213 2.020 0 1 AEAF CC1=CC[C@@](O)(C2CC2)CC1 13429402 FTEUSHRMTWTVTP-JTQLQIEISA-N 152.237 2.258 0 1 AEAF endogenous,in-man CC[C@H]1C[C@]12OC(=O)C1=C2CCC=C1 14613023 UNSYYNCAOZOYOA-UFBFGSQYSA-N 190.242 2.359 0 1 AEAF biogenic,in-vitro CC1=C(C)[C@]2(CCC[C@H](C)O2)OC1=O 14714090 DDVFHERXRGWVAP-CPCISQLKSA-N 196.246 2.165 0 1 AEAF N[C@@H]1[C@H]2CC[C@@H]1c1ccccc1C2 26289446 GDDWBLFOFAOCHQ-MVWJERBFSA-N 173.259 2.064 0 1 AEAF C1C2C[C@H]3C[C@@H]1CC1(CNC[C@H]21)C3 40380340 RUOQMXLPXAWPBS-TZMBILIQSA-N 177.291 2.032 0 1 AEAF CC/C=C\CC/C=C/C(=O)OC 166278721 BJFFLSLBNIGPIV-FTGFODROSA-N 168.236 2.462 0 1 AEAF OCc1cccc(C2=NCCCC2)c1 653701042 HDEHBUBBSWDVRP-UHFFFAOYSA-N 189.258 2.152 0 1 AEAF O=C1CCC[C@@H]2Cc3ccccc3N12 1857652012 BNOXQPOBIUDEDE-SNVBAGLBSA-N 187.242 2.128 0 1 AEAF Cc1cccc2[nH]cc([C@@H](N)N=O)c12 957946640 MFJKSKAJUDRWRT-JTQLQIEISA-N 189.218 2.200 0 1 AEAF Cc1cc(CC(C)C)oc(=O)c1 33951488 UGRSXCWBFBZVEP-UHFFFAOYSA-N 166.220 2.147 0 1 AEAF Cc1nssc1=S 40874797 OGBCPCPGYQRLSP-UHFFFAOYSA-N 149.265 2.243 0 1 AEAF CNC1[C@H]2CC[C@H]1c1ccccc12 100800172 FYUWMMCEVGCUDS-QWRGUYRKSA-N 173.259 2.249 0 1 AEAF CC1=CC[C@@]2(C=C(C)C(=O)O2)CC1 2356784691 PRKLKBJDYKRTAY-NSHDSACASA-N 178.231 2.359 0 1 AEAF CCCc1nc(C)c(C)nc1C 32174383 GEPYSCIASYXPCY-UHFFFAOYSA-N 164.252 2.354 0 1 AEAF endogenous,in-man COc1nc(C)c(C)nc1CC(C)C 26716875 WSGXWRUAJGSBBC-UHFFFAOYSA-N 194.278 2.301 0 1 AEAF CCCC=C[C@H]1OC[C@@H](C)O1 2356285883 WMWBRDXHCMVBJG-BDAKNGLRSA-N 156.225 2.104 0 1 AEAF COc1cc(O)cc2c1CC[C@@H](C)O2 85529970 YVPPYQPXNQKDPJ-SSDOTTSWSA-N 194.230 2.114 0 1 AEAF biogenic,in-vitro CN(C)c1cnc2c(O)cccc2c1 64512152 FDYYROGZNPLBSL-UHFFFAOYSA-N 188.230 2.006 0 1 AEAF CC(=O)c1coc2c(O)cc(O)cc12 95592516 QCWZHYPAEJVXCJ-UHFFFAOYSA-N 192.170 2.047 0 1 AEAF Cc1ccc(/C=C/P(=O)(O)O)cc1 118356075 UDIYRMJPJNKUHQ-VOTSOKGWSA-N 198.158 2.143 0 1 AEAF O=C1OCCC[C@@H]1Cc1ccccc1 26576060 DXIRQOVFAJNOLL-LLVKDONJSA-N 190.242 2.182 0 1 AEAF Oc1cccc2nc(CC3CC3)[nH]c12 587958898 GSMQLYWZZXYFDT-UHFFFAOYSA-N 188.230 2.221 0 1 AEAF CCCc1ccc(C2=NCCO2)cc1 117874682 IJXFZPYQUWPASF-UHFFFAOYSA-N 189.258 2.416 0 1 AEAF O=Cc1cc2c3ccccc3nc-2c[nH]1 100705578 ZHYRSYBXTGPAOP-UHFFFAOYSA-N 196.209 2.480 0 1 AEAF c1cncc(Oc2cccnc2)c1 27103204 VZUJTDYSGISPLP-UHFFFAOYSA-N 172.187 2.269 0 1 AEAF in-vitro C1=NCC/C1=C/c1ccco1 95620530 UEGNEKZXKDRCHZ-VURMDHGXSA-N 147.177 2.138 0 1 AEAF endogenous,in-man COc1cc(/C=C/C2CC2)oc(=O)c1 1772616091 RPRXAZNIGPLSPR-SNAWJCMRSA-N 192.214 2.072 0 1 AEAF C1=C(c2cccs2)[C@@H]2CC[C@@H]1N2 102896526 ZGCURIIJLKXIIG-CBAPKCEASA-N 177.272 2.266 0 1 AEAF C[C@H]1CCO[C@]12CCC(C)(C)O2 14822453 QROBLGJXQXVLDI-WPRPVWTQSA-N 170.252 2.328 0 1 AEAF N[C@@H]1C[C@H]1/C=C\c1ccccc1 1911571547 TZMYYZQXSJIVJU-GYHQZXBOSA-N 159.232 2.047 0 1 AEAF CCCCCO[C@@H](C)OC 14589726 DSXZWFNXPOIWEO-QMMMGPOBSA-N 146.230 2.186 0 1 AEAF endogenous,in-man NC[C@@]12CCC[C@@H]1[C@@H]1CC[C@@H]2C1 135925790 ARWZOMADXPOLDP-GWOFURMSSA-N 165.280 2.162 0 1 AEAF Cc1cccc([C@H](N)N=O)c1C 958538212 VIZHKNSXGWHHJS-SECBINFHSA-N 164.208 2.027 0 1 AEAF C=CC=CC=C[C@H]1O[C@@H](C)CC1=O 2356580141 MBCSRDMQLSGMFC-GXSJLCMTSA-N 178.231 2.031 0 1 AEAF CCC1=C2C=C[C](C)N2C=CN1C 2356817575 FOFCNOUIQWOPKX-UHFFFAOYSA-N 175.255 2.448 0 1 AEAF C[C@@H]1CCO[C@]12CCC(C)(C)O2 14822451 QROBLGJXQXVLDI-SCZZXKLOSA-N 170.252 2.328 0 1 AEAF c1cnc2ccc(-n3ccnc3)cc2c1 72138634 OEYWGIGFOSFDFH-UHFFFAOYSA-N 195.225 2.421 0 3 AEAF CNCC12C[C@]3(C)CC1C[C@@]3(C)C2 101560102 LKBZOWBOPOULSR-YECOWLKZSA-N 179.307 2.422 0 1 AEAF C[C@@H]1CC[C@H](O)[C@]2(C)CCCC[C@@]12O 2356328510 WSPUQWIFSUZMQU-NOOOWODRSA-N 198.306 2.089 0 1 AEAF Cc1ccc(/C=C2\C=NCC2)o1 95620547 BCWSVRKZMCXABS-TWGQIWQCSA-N 161.204 2.446 0 1 AEAF endogenous,in-man CN1C[C@H]2C3C[C@@H]4C[C@@H](C3)CC2(C4)C1 101678296 LLPCALMYDFOSIQ-ZTXIBQBTSA-N 191.318 2.374 0 1 AEAF CC(C)=CC[C@H]1OC(=O)C[C@@H]1C 15149864 ARNPQYFYGKMXGD-DTWKUNHWSA-N 168.236 2.294 0 1 AEAF N[C@@H]1C[C@@H]2CC[C@@H]1c1ccccc12 100453557 KEDDYAZGOUYPKC-XXILOJSOSA-N 173.259 2.379 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CC(=O)O 104371122 LDSSHHGVKDZTIX-FRBCVPEDSA-N 180.247 2.143 0 1 AEAF in-man CN1[CH]c2ccccc2C=C1 2356811198 BWBVZCHYQZVEOJ-UHFFFAOYSA-N 144.197 2.113 0 1 AEAF CO[C@@]1(C)C=Cc2cc(O)ccc2O1 45336046 DLZKKUHAZDHCSL-LLVKDONJSA-N 192.214 2.160 0 1 AEAF in-vivo CCCCCc1cc(C)cc(=O)n1O 1857614909 RRHBHRJHPYBGAR-UHFFFAOYSA-N 195.262 2.127 0 1 AEAF CCCC=C[C@@H]1OC[C@H](C)O1 2356285884 WMWBRDXHCMVBJG-DTWKUNHWSA-N 156.225 2.104 0 1 AEAF CC(C)=CCCC(C)=CCNC(=N)N 2356463286 WDTUVHUDPPUQMN-UHFFFAOYSA-N 195.310 2.162 0 1 AEAF C[C@H]1S[C@@H](C)N(C)[C@@H](C)S1 238739366 AZHPCHPZVNDJKI-KVSKUHBBSA-N 177.338 2.436 0 1 AEAF CC1=COC(=O)[C@@H]2C(C)=CC[C@H]12 14613373 LWGQRLJHRLKQNN-RKDXNWHRSA-N 164.204 2.029 0 1 AEAF C[C@H]1CCO[C@]12C=CC(C)(C)O2 14822442 TUULQRCVCSSYFQ-WPRPVWTQSA-N 168.236 2.104 0 1 AEAF NC12CC3C[C@H](CC[C@H](C3)C1)C2 84652422 SINUXCPIEIBUPX-IXBNRNDTSA-N 165.280 2.304 0 1 AEAF CC(=O)OC[C@@H]1C=C[C@@H](C)C1(C)C 238771814 RZWHVGIJRINFNR-SCZZXKLOSA-N 182.263 2.398 0 1 AEAF CC1=CC[C@@H]2C1=COC(=O)[C@H]2C 14659236 PTVNMTAUAGZCGN-YUMQZZPRSA-N 164.204 2.029 0 1 AEAF CCC/C=C/C=C/COC(C)=O 33839901 YAXSGIATFVJGNN-BSWSSELBSA-N 168.236 2.462 0 1 AEAF C[C@H]1C(=O)S[C@](C)(CC2CC2)C1=O 169719311 LEEBDVQLFGPRIP-LHLIQPBNSA-N 198.287 2.024 0 1 AEAF CC=C(C)c1cc(OC)c(C)c(=O)o1 2356424008 NRLCQITWKJENAT-UHFFFAOYSA-N 194.230 2.380 0 1 AEAF CC1=COC(=O)[C@H]2[C@@H](C)CC[C@@H]12 33952695 ZDKZHVNKFOXMND-XVYDVKMFSA-N 166.220 2.109 0 1 AEAF C[C@H](O)c1cc2c3c(cccc3n1)CC2 587216107 ZMJHVXBNNXIOJQ-QMMMGPOBSA-N 199.253 2.387 0 1 AEAF CC[C@@H](C)c1ccc(C)c(=O)o1 1772587638 MGLYOXCODWYDGM-SSDOTTSWSA-N 166.220 2.462 0 1 AEAF CC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@H]12 2356658177 IUFQXXXVUIYVOZ-FXBDTBDDSA-N 180.247 2.499 0 1 AEAF CC(=N)Oc1ccccc1 16978057 GQAOAEZHNFTLFF-UHFFFAOYSA-N 135.166 2.063 0 1 AEAF in-vitro Cc1coc([C@H]2CN3CCC2CC3)c1 40641414 HHWRQCNSERZEPM-NSHDSACASA-N 191.274 2.397 0 1 AEAF CC[C@H](C)c1nc2c(N)ccnc2[nH]1 587957046 YSGABYWYOFYRSZ-LURJTMIESA-N 190.250 2.054 0 1 AEAF CC[C@@H](C)c1nc2c(N)ccnc2[nH]1 587957047 YSGABYWYOFYRSZ-ZCFIWIBFSA-N 190.250 2.054 0 1 AEAF CC(=O)CC[C@H]1[C@@H]2CC(=O)CC[C@]12C 95913682 LGEKQNSNNQGALI-SDDRHHMPSA-N 194.274 2.361 0 1 AEAF biogenic,in-vitro N[C@@H](N=O)c1ccc(F)c(Cl)c1 957636638 QUAPFGMHIDDIML-ZETCQYMHSA-N 188.589 2.203 0 1 AEAF Cc1cc(C=C2C=CC(=O)O2)oc1C 2356320954 AWXKFNPXAGLHMQ-UHFFFAOYSA-N 190.198 2.350 0 1 AEAF CC=CC(=C[C@H]1CC[C@@H](C)O1)CO 2356718917 KGMSVLHLHNQUSI-MWLCHTKSSA-N 182.263 2.049 0 1 AEAF CC/C=C\C=C/C=C\C[C@H](O)[C@H](C)N 238783660 NFAYIQFRHQAKNI-WDWASPSDSA-N 195.306 2.163 0 1 AEAF C[C@@H]1[C@@H](N=O)CC[C@H](C(=O)O)C1(C)C 957671193 UWTOQGJAPRFACB-PRJMDXOYSA-N 199.250 2.278 0 1 AEAF CCC=CC=CC=CC[C@H](O)[C@H](C)N 2356424311 NFAYIQFRHQAKNI-RYUDHWBXSA-N 195.306 2.163 0 1 AEAF CC(=O)N(C)/C=C/c1ccccc1F 28705441 GSHPXQTVJRVXSS-BQYQJAHWSA-N 193.221 2.275 0 1 AEAF CCC12C[C@@H]3C[C@@H](C1)CC(NC)(C3)O2 101580424 CAQWKXAXKGRGEU-JYBOHDQNSA-N 195.306 2.291 0 1 AEAF NC[C@]12CC[C@@H]3C[C@@H](C[C@@H]3C1)C2 147637452 RJIRTFWCWLPHDK-ZDCRXTMVSA-N 165.280 2.162 0 1 AEAF C[C@@H](O)c1cc2c3c(cccc3n1)CC2 587216106 ZMJHVXBNNXIOJQ-MRVPVSSYSA-N 199.253 2.387 0 1 AEAF CC1(C)[C@@H]2CC[C@@](C)(O)C[C@H]21 100779447 ZOKKRMIFZVQTTP-NQMVMOMDSA-N 154.253 2.194 0 1 AEAF endogenous,in-man C[C@H](N=O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C 957671174 JWHVSCFOWIBPSR-FXQIFTODSA-N 199.250 2.278 0 1 AEAF N[C@@H](N=O)[C@H]1CCCc2ccccc21 957756874 WSZMWCRLDQDQFF-QWRGUYRKSA-N 190.246 2.158 0 1 AEAF c1ccc2c3n(nc2c1)CCCCO3 36387819 DEVVCFCDSLYRJG-UHFFFAOYSA-N 188.230 2.209 0 3 AEAF Oc1ccc(C=Cc2cnccn2)cc1 2356608283 KDLWVYJOFARPRV-UHFFFAOYSA-N 198.225 2.353 0 1 AEAF C[C@@H]1[C@H](N=O)CC[C@H](C(=O)O)C1(C)C 957671190 UWTOQGJAPRFACB-BWZBUEFSSA-N 199.250 2.278 0 1 AEAF C[C@H]1C[C@H]2CCC[C@@](C)(O1)O2 15119700 HNESZEUAUXADTQ-YIZRAAEISA-N 156.225 2.081 0 1 AEAF Cc1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1 586917055 KIUWUEDBVKROSF-OIBJUYFYSA-N 188.230 2.331 0 1 AEAF C/C=C(/C)c1cc(OC)cc(=O)o1 14650036 HOXZLCMLRLXRIN-DAXSKMNVSA-N 180.203 2.072 0 1 AEAF Cc1cccc2c([C@H](N)N=O)c[nH]c12 957946639 LZAYTNUQYXZRHM-SNVBAGLBSA-N 189.218 2.200 0 1 AEAF O=C(CN1[CH]C=CC=C1)c1ccccc1 2356864179 SGHJNRBRSLZJSX-UHFFFAOYSA-N 198.245 2.417 0 1 AEAF CC1S[C@@H](C)N(N=O)[C@@H](C)S1 15045392 HAKZNKDZKQNRNW-XEAPYIEGSA-N 192.309 2.488 0 1 AEAF endogenous,in-man NO[C@H](c1ccccc1)C1CC1 653701733 YEBSYDBWVDXKCX-SNVBAGLBSA-N 163.220 2.028 0 1 AEAF C=C1NC(=O)C=C1c1ccc(CC)cc1 1857590438 NTDVXBNJZQWYQL-UHFFFAOYSA-N 199.253 2.276 0 1 AEAF S=C(S)Nc1cccs1 95591174 QRCMYKAOTKGRED-UHFFFAOYSA-N 175.303 2.375 0 1 AEAF CC1=[N+]2CCCC[C@H]2C[C@H](C)C1 14695847 KLLZPXJSGZTYCM-KOLCDFICSA-N 166.288 2.442 0 1 AEAF CC1(C)Cc2cc(F)ccc2C=[N+]1[O-] 40465161 WPNKCNQZYPYEBC-UHFFFAOYSA-N 193.221 2.090 0 1 AEAF Cc1[nH]c2ccccc2c1[C@H](N)N=O 957950256 YZKCETKLQLHZSV-SNVBAGLBSA-N 189.218 2.200 0 1 AEAF C/C=C/N(C)Cc1ccco1 584905538 DBDADMSUVDNQKI-ZZXKWVIFSA-N 151.209 2.245 0 1 AEAF in-vitro C[C@H](N)C12C[C@@H]3CC1C[C@@H](C3)C2 71329787 FXHSVMUTRZPZBF-OFFIBQFASA-N 165.280 2.160 0 1 AEAF CC(=CCO)CCC=C(C)CCCO 2356575324 IQBYHYQMBCWCQE-UHFFFAOYSA-N 198.306 2.424 0 1 AEAF CC1=C[C@H]2OCC(C)=C2CC1 15169321 NDGVBBGSPLJJRM-SNVBAGLBSA-N 150.221 2.442 0 1 AEAF endogenous,in-man CN1c2ccccc2CN2CCC[C@H]21 195456068 DWBAFMVPHMOVBS-LBPRGKRZSA-N 188.274 2.058 0 1 AEAF Cc1cc(Cl)ccc1[C@H](N)N=O 957595805 JDOFKHZWMHRBPA-MRVPVSSYSA-N 184.626 2.372 0 1 AEAF O=NCCc1c[nH]c2ccccc12 2356559073 WLIMPVVYNRRLOD-UHFFFAOYSA-N 174.203 2.477 0 1 AEAF CC=CCCCOC(=O)C(F)(F)F 2356699478 VGZQUSPVQQXMSU-UHFFFAOYSA-N 196.168 2.448 0 1 AEAF C[C@@H]1CCc2cc3n(c2C1=O)CCC3 205382223 CIQUTTWGULYLSQ-MRVPVSSYSA-N 189.258 2.199 0 3 AEAF CCCCCC=CC=CC(N)=O 2356619370 DYUCHOKALYJDDA-UHFFFAOYSA-N 167.252 2.164 0 1 AEAF Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O 13460856 UUVVPOMHZJKZSI-GFCCVEGCSA-N 190.242 2.179 0 1 AEAF CCC[n+]1ccc(-c2ccncc2)cc1 49034868 NJRJILKFJZQFHG-UHFFFAOYSA-N 199.277 2.446 0 1 AEAF CSCC[C@@H](CN(C)C)SC 103291210 QVBDUGBNDYTGJB-QMMMGPOBSA-N 193.381 2.033 0 1 AEAF C[C@@H]1C(=O)S[C@@](C)(CC2CC2)C1=O 169719308 LEEBDVQLFGPRIP-WKEGUHRASA-N 198.287 2.024 0 1 AEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](CN)C2 653757795 AJLLLPJSAIEHDR-KKZNHRDASA-N 167.296 2.408 0 1 AEAF C[C@H]1CCC[N+]2=C1CCCC2 196496906 LYSALCPIPAJBLR-VIFPVBQESA-N 152.261 2.054 0 1 AEAF CN(C)C12C[C@H]3C[C@@H](CC(C)(C3)O1)C2 101615562 BMEIEAUOSPYIEN-JYBOHDQNSA-N 195.306 2.243 0 1 AEAF OC12CC[C@H]3CC1C[C@H](CC2)C3 104066084 ZVLOIKMKZOQCIR-NKVNRFPTSA-N 166.264 2.338 0 1 AEAF C[C@@H]1C=C(c2ccccc2)C(=O)O1 3654518 GVGXBYFGDYETKS-MRVPVSSYSA-N 174.199 2.015 0 1 AEAF Cc1nccc2c1[C@H]1CC[C@H](CC2)N1 100692847 LCYJRWZUNGLGJL-WDEREUQCSA-N 188.274 2.129 0 1 AEAF c1c2c(cc3c1OCO3)[C@@H]1C[C@H]1C2 100986014 DNTUIMWLTRJFIJ-HTRCEHHLSA-N 174.199 2.075 0 1 AEAF Cc1cncc2nc(CC3CC3)[nH]c12 587961308 DWBTVGBVHZVECT-UHFFFAOYSA-N 187.246 2.219 0 1 AEAF CCCC=CC=CC[C@@H](N)CC(=O)O 2356810120 AWPUXFFZVPUMIG-SNVBAGLBSA-N 197.278 2.091 0 1 AEAF CC(C)=C1C=CC(C)(O)C=C1 14588729 CZKOOGQAGSEEDJ-UHFFFAOYSA-N 150.221 2.200 0 1 AEAF CCc1c(C)c(O)c(C)c(O)c1C=O 535386645 UVMVOFJDJJPWBT-UHFFFAOYSA-N 194.230 2.090 0 1 AEAF in-vitro CC=CC(=C[C@@H]1CC[C@@H](C)O1)CO 2356718916 KGMSVLHLHNQUSI-KOLCDFICSA-N 182.263 2.049 0 1 AEAF CCC=Cc1c(OC)cc(=O)oc1C 2356350261 YKTRFCJDTCAPSG-UHFFFAOYSA-N 194.230 2.380 0 1 AEAF Fc1ccc2[nH]c3c[nH]nc3c2c1 653844276 IIJFTAYSJAHBBL-UHFFFAOYSA-N 175.166 2.183 0 1 AEAF C[C@@H]1CCCO[C@@]12CCCCO2 29570356 SAGPTRBOAZBCFQ-ZJUUUORDSA-N 170.252 2.330 0 1 AEAF NC[C@@]12CC[C@@H]3C[C@@H](C[C@@H]3C1)C2 147637238 RJIRTFWCWLPHDK-LNFKQOIKSA-N 165.280 2.162 0 1 AEAF CCCC(=O)c1ccc2n1CCC2 95620534 UDBBNHVKMDHCPL-UHFFFAOYSA-N 177.247 2.417 0 1 AEAF endogenous,in-man C1C[C@H]2C3C[C@@H]4C[C@@H](C3)CC2(CN1)C4 101682491 LVTFNPAJCPWQAA-ZTXIBQBTSA-N 191.318 2.422 0 1 AEAF CC(C)=CCC=C(C)C(=O)O 2356672401 IGQGIACCENRGLM-UHFFFAOYSA-N 154.209 2.374 0 1 AEAF CC(C)=CCC[C@H]1COC(=O)C1 2356398431 ZIQZDGDHWVRXKV-SECBINFHSA-N 168.236 2.296 0 1 AEAF COC(=O)c1cssc1=S 53294052 DEEICCWUIHVZOD-UHFFFAOYSA-N 192.286 2.326 0 1 AEAF CC1(C)[C@H]2CC[C@]1(C)C1=NN=C[C@@H]12 169313790 FCCSMIOXGMZIRE-VHSKPIJISA-N 176.263 2.499 0 1 AEAF CCOCC1=CC(C)(C)N(O)C1(C)C 27100773 QVTDGNYVPQEYPV-UHFFFAOYSA-N 199.294 2.211 0 1 AEAF CN1CC[C@@]2(c3ccccc3)C[C@H]2C1 29123316 ZXAUMPXSWZIVAQ-STQMWFEESA-N 187.286 2.280 0 1 AEAF CC1(C)C(Cl)(Cl)[C@@]1(C)C(=O)O 34223001 QUUCYNZLESHPON-LURJTMIESA-N 197.061 2.291 0 1 AEAF C[C@@H]1CC[C@@H]2[C@H]1CN(C)C[C@@H]2C 14710297 HGTMGCDIPYGVKA-RCWTZXSCSA-N 167.296 2.230 0 1 AEAF C[C@H]1CC[C@H]2[C@@H](C)COC[C@H]12 39111670 BSOMMQKXQBBLDD-AATLWQCWSA-N 154.253 2.315 0 1 AEAF COC=Cc1ccc(OC)cc1 2356340412 OGUXYWOIPQQGKA-UHFFFAOYSA-N 164.204 2.312 0 1 AEAF Cc1ccc2c(c1)[C@H]1CNC[C@H]1[C@@H]2C 36270573 FXFVLTAAVCUFQB-JIMOISOXSA-N 187.286 2.415 0 1 AEAF CCP(=O)(CC)c1ccncc1 1911584480 XYYWQGJVGYUVFB-UHFFFAOYSA-N 183.191 2.110 0 1 AEAF CC(C)[C@H]1[C@@H](N)[C@H]2CC[C@@H]1C2 3871453 SHXVJSFOJHMEEQ-RGOKHQFPSA-N 153.269 2.016 0 3 AEAF in-vitro CC1(C)C=CC2(C=CC(C)(C)O2)O1 14764735 XBYJEPZKXGPIKK-UHFFFAOYSA-N 180.247 2.413 0 1 AEAF endogenous,in-man Cc1c(CC(C)C)oc(=O)c(C)c1O 2356839244 LSBCADQFYXWHRW-UHFFFAOYSA-N 196.246 2.161 0 1 AEAF C[C@@H]1N=CN(Nc2ccccc2)[C@@H]1C 29323582 IAHMZHOYSDKXIN-VHSXEESVSA-N 189.262 2.134 0 1 AEAF CCN1C=C(CO)[C]2CC[C@H](C)C2=C1 2356856418 FBMJCTMSTCOMFR-VIFPVBQESA-N 192.282 2.086 0 1 AEAF Cc1cc2c(nc1C)CCCN2C 199726386 YDIHVTSQFRMJTH-UHFFFAOYSA-N 176.263 2.081 0 3 AEAF Cc1conc1CCc1cccnc1 584905064 ZUKCCHMCKBWNOY-UHFFFAOYSA-N 188.230 2.163 0 1 AEAF in-vitro Cc1cc(Cl)ccc1[C@@H](N)N=O 957595806 JDOFKHZWMHRBPA-QMMMGPOBSA-N 184.626 2.372 0 1 AEAF C[C@H]1C=CC(=O)O[C@H]1c1ccccc1 13108131 BDILTGVTEOHPIK-JOYOIKCWSA-N 188.226 2.477 0 3 AEAF C=C/C=C/C=C/S(=O)(=O)/C=C/C 28109152 NFJZZNPBOUMTRQ-IFXXIHSDSA-N 184.260 2.191 0 1 AEAF C1=CC2=CCC=CC2=C1 64622635 QPRAQLAXVQPPKA-UHFFFAOYSA-N 116.163 2.369 0 1 AEAF in-vitro CCC(=O)c1c[nH]c2ccc(N)cc12 2489370 PTPNDNDFMYGNOX-UHFFFAOYSA-N 188.230 2.343 0 1 AEAF CC1=CN(Cc2ccccc2)[C](N)C=C1 2356842417 RTWIMVACHHJVMG-UHFFFAOYSA-N 199.277 2.410 0 1 AEAF CC(C)C1=NC(=O)N[C@H]2CCCC[C@H]12 169693080 WCZITTKFVDXOOS-IUCAKERBSA-N 194.278 2.365 0 1 AEAF C[C@H](N=O)c1ccccc1C(=O)O 169700600 LGKPGWRVSCKJDL-LURJTMIESA-N 179.175 2.212 0 1 AEAF CC[C@H](C)c1nc2ccnc(O)c2[nH]1 587955591 JNYAYGZMIUKIDZ-LURJTMIESA-N 191.234 2.177 0 1 AEAF C[C@H]1CC[C@@H]2[C@@H](C)CN(C)C[C@H]12 85886565 HGTMGCDIPYGVKA-UKKRHICBSA-N 167.296 2.230 0 1 AEAF N#CN1Cc2cc3ccccc3nc2C1 27294 KLQYVOXLSMHROZ-UHFFFAOYSA-N 195.225 2.031 0 1 AEAF C[C@@H]1CC[C@@H](O)C=C2[C@@]3(C)CC[C@]21O3 2356795118 IIHXQQVPPNGOQW-CNVPUSNMSA-N 194.274 2.025 0 1 AEAF Cc1cc(C2CCCC2)n(O)c(=O)c1 196124804 PQBCGCCYTUSORD-UHFFFAOYSA-N 193.246 2.052 0 1 AEAF C/C=C\C1=C(/C=C/CC)COC1=O 238787136 LUTAEYHZVSOFCK-XGXWUAJZSA-N 178.231 2.382 0 1 AEAF CC(=O)c1ccc2[nH]c(O)cc2c1 101090753 UVQVQCSRXGTJKI-UHFFFAOYSA-N 175.187 2.076 0 1 AEAF C[C@@H]1CC[C@H](O)[C@@]2(C)CCCC[C@]12O 2356328509 WSPUQWIFSUZMQU-KXNHARMFSA-N 198.306 2.089 0 1 AEAF CC1(C)O[C@]2(C)CC[C@H]1[C@H](CCO)C2 2356421496 LWOIMJNXGZXQDY-JFGNBEQYSA-N 198.306 2.353 0 1 AEAF C[C@H]1C=C(c2ccc(F)cc2)C(=O)O1 3654477 MSEYJNVWLXFZPU-ZETCQYMHSA-N 192.189 2.154 0 1 AEAF CC1=C(C)[C@@]2(C)CC(=O)O[C@]2(C)C1 2356323283 BIEVSDRFKYVZRE-GHMZBOCLSA-N 180.247 2.438 0 1 AEAF CCCCCC[P@@](=O)(O)OC 58649702 FOQQOPHBXMFLMD-UHFFFAOYSA-N 180.184 2.399 0 1 AEAF in-vitro CCS[C@H](C)SC 32163169 RLVVEDPRNSYGPR-RXMQYKEDSA-N 136.285 2.449 0 1 AEAF in-vitro CC1=C2CCCCC[C@@H]2OC1=O 40981289 UUCKKNURKAQCOB-VIFPVBQESA-N 166.220 2.192 0 1 AEAF Cc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28526240 LPKHNHHBGJUJHL-ZJUUUORDSA-N 173.259 2.169 0 1 AEAF CC1=C[C@@H]2OCC(C)=C2CC1 15169319 NDGVBBGSPLJJRM-JTQLQIEISA-N 150.221 2.442 0 1 AEAF endogenous,in-man CCC[C@@H]1OC(=O)[C@H](C)C[C@H]1C 238731459 SOZFRQIZJUYBNP-HLTSFMKQSA-N 170.252 2.374 0 1 AEAF CC1(C)O[C@]2(C)CC[C@H]1[C@@H](CCO)C2 2356421495 LWOIMJNXGZXQDY-JBLDHEPKSA-N 198.306 2.353 0 1 AEAF C[C@H]1C=C(c2ccccc2)C(=O)O1 3654517 GVGXBYFGDYETKS-QMMMGPOBSA-N 174.199 2.015 0 1 AEAF CC=C[C@H]1CCC[C@@H](C)N1C 2356517798 UVKUWGGXJQCLHT-ZJUUUORDSA-N 153.269 2.435 0 1 AEAF CC[C@@](C)(O)CCOP=P 78937693 QGZAHEYJZLWZDX-ZCFIWIBFSA-N 180.124 2.473 0 1 AEAF in-vitro CC(=N)Nc1ccc([C@@H](C)O)cc1 26720431 ALZFRPQSFHKXEC-SSDOTTSWSA-N 178.235 2.149 0 1 AEAF NC[C@]12CC[C@H]3C[C@@H](C[C@@H]3C1)C2 147637902 RJIRTFWCWLPHDK-MMWGEVLESA-N 165.280 2.162 0 1 AEAF C/C=C/c1nc(C)cnc1C 33844977 UPGLIDCBHZSEJE-SNAWJCMRSA-N 148.209 2.127 0 1 AEAF endogenous,in-man CC1(C)[C@@H]2CC=C(COC=O)[C@@H]1C2 100780355 QHPJGDWWLWJMPM-ZJUUUORDSA-N 180.247 2.152 0 1 AEAF endogenous,in-man C[C@H]1[C@@H]2C[C@@H](C[C@@H]2O)C1(C)C 17221092 ZNJAOWQZASKQNE-JBDRJPRFSA-N 154.253 2.049 0 1 AEAF COc1cccc(CN=O)c1C 169694426 NYVMEAOPKBUHPE-UHFFFAOYSA-N 165.192 2.270 0 1 AEAF C[C@@H]1C(=O)S[C@](C)(CC2CC2)C1=O 169719310 LEEBDVQLFGPRIP-QUBYGPBYSA-N 198.287 2.024 0 1 AEAF CC(=O)[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C 238733157 OTAKYGLQNSNZRX-HPENLJRUSA-N 164.248 2.258 0 1 AEAF Cc1c2c(cn1C)CCc1cnoc1-2 1772603148 XYXIMXJCSZZAPS-UHFFFAOYSA-N 188.230 2.087 0 1 AEAF Cc1cc([C@@H]2CCCN2C)sn1 13739968 VDBARBSIVWSJSV-QMMMGPOBSA-N 182.292 2.218 0 1 AEAF c1cc2c3c(ccc2o1)CCNCC3 29060487 BGHAWUGGSCZWBN-UHFFFAOYSA-N 187.242 2.121 0 1 AEAF in-vivo C1CCC2(CC1)CCC1=NCCN12 140202747 JGZPUURMFQBFGJ-UHFFFAOYSA-N 178.279 2.197 0 1 AEAF CC=COc1ccc2c(c1)OCO2 2356348031 WJLNNOBWGNFQCH-UHFFFAOYSA-N 178.187 2.328 0 1 AEAF CC1=C[C@H]2OC[C@@H](C)[C@@H]2CC1 15169524 KBPPPUZMFQKLNP-KXUCPTDWSA-N 152.237 2.378 0 1 AEAF CCCCCCC1=CCOC1=O 103299626 JWFHNCFACDUHKP-UHFFFAOYSA-N 168.236 2.440 0 1 AEAF Cc1n[nH]c(C)c2c(C)nc(C)c1-2 104089946 GKVVBXOIEGGMQI-UHFFFAOYSA-N 175.235 2.143 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CCO 104371107 KIIXOVVGHFZKMM-JNUOMVRZSA-N 166.264 2.051 0 1 AEAF in-man CC(C)[C@H]1[C@@H](N)[C@@H]2CC[C@@H]1C2 117037696 SHXVJSFOJHMEEQ-KYXWUPHJSA-N 153.269 2.016 0 1 AEAF CN1C[C@@H]2C3C[C@@H]4C[C@@H](C3)CC2(C4)C1 101678292 LLPCALMYDFOSIQ-QTGKYELZSA-N 191.318 2.374 0 1 AEAF C[C@H]1C=CC=CS1 32164883 OYDIECGUBNPZFY-LURJTMIESA-N 112.197 2.192 0 1 AEAF biogenic,in-vitro CC[C@@H](C)c1ncc(C(C)C)[nH]c1=O 2356714830 KZTSFJGGBVHWIB-MRVPVSSYSA-N 194.278 2.407 0 1 AEAF O=C(O)[C@@H]1C=CC(C(F)(F)F)=CC1 26261263 DOHMWHZJQPFIJP-RXMQYKEDSA-N 192.136 2.136 0 1 AEAF C1C[C@@H]2C3C[C@@H]4C[C@@H](C3)CC2(CN1)C4 101682495 LVTFNPAJCPWQAA-QTGKYELZSA-N 191.318 2.422 0 1 AEAF CC1C[C@H]2CC(=O)C[C@H](C1)C2 100477955 MMLOOGBEEZQKPO-RKDXNWHRSA-N 152.237 2.402 0 1 AEAF C[C@H]1[C@@H]2C[C@@H](C[C@@]2(C)O)C1(C)C 16034541 WBRVSUFURREMCX-FTYOSLGDSA-N 168.280 2.440 0 1 AEAF Cc1ccc(CC2=CCOC2=O)cc1 103297129 BAHZXDJSUGKOLN-UHFFFAOYSA-N 188.226 2.021 0 1 AEAF C1=NCCC1=Cc1ccco1 2356285532 UEGNEKZXKDRCHZ-UHFFFAOYSA-N 147.177 2.138 0 1 AEAF CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CC(=O)O 100781124 LDSSHHGVKDZTIX-VNNLOWGHSA-N 180.247 2.143 0 1 AEAF endogenous,in-man C=C=CCN(C)Cc1ccccc1 2018321 PQOJGRQWTLRKFM-UHFFFAOYSA-N 173.259 2.460 0 1 AEAF CCC/C=C\C=C\COC(C)=O 115798475 YAXSGIATFVJGNN-IGTJQSIKSA-N 168.236 2.462 0 1 AEAF Cc1cc(=O)oc2c(C)cccc12 29131797 QECFPFZIFALPKP-UHFFFAOYSA-N 174.199 2.410 0 1 AEAF CCC(CC)n1cc(C(=O)CF)cn1 473114584 NWHBKNONEOGQEO-UHFFFAOYSA-N 198.241 2.396 0 1 AEAF O=[N+]([O-])OCCCCc1ccccc1 40954867 RIENQZNVXGBCRD-UHFFFAOYSA-N 195.218 2.218 0 1 AEAF C[C@@H]1CC[C@H](O)[C@@]2(C)CCCC[C@@]12O 2356328512 WSPUQWIFSUZMQU-WRWGMCAJSA-N 198.306 2.089 0 1 AEAF CCCC(=CC=CC[C@@H](C)O)CO 2356797616 OEBABHXHOWUJNZ-SNVBAGLBSA-N 184.279 2.032 0 1 AEAF C[N@]1CC12C1CC3CC(C1)CC2C3 1857555613 UDPMPUCFFSBXKS-KLXKCYDASA-N 177.291 2.127 0 1 AEAF C[n+]1cccc2[nH]c3ccccc3c21 28086508 VFAJYYGKZZDBFN-UHFFFAOYSA-O 183.234 2.146 0 1 AEAF C[C@@H]1CCO[C@]12C=CC(C)(C)O2 14822441 TUULQRCVCSSYFQ-SCZZXKLOSA-N 168.236 2.104 0 1 AEAF C[N@@]1CC12C1CC3CC(C1)CC2C3 1857555614 UDPMPUCFFSBXKS-RPEQISJESA-N 177.291 2.127 0 1 AEAF Fc1ccc(F)c2c1CC=N2 100012672 UXCZFEKUSPIACC-UHFFFAOYSA-N 153.131 2.223 0 1 AEAF COc1ccc2[nH]c(O)c(N=O)c2c1 101851170 QFJMAJZTMLXACD-UHFFFAOYSA-N 192.174 2.280 0 1 AEAF CCc1nc(CC)c(CC)nc1C 198434577 ICSINJKWHMSKAK-UHFFFAOYSA-N 178.279 2.472 0 1 AEAF C1=CC[C@]23CCC[C@@]2(C1)CNC3 299827836 IHIQDPZMFPXCTF-PHIMTYICSA-N 163.264 2.096 0 1 AEAF CC(=O)O[C@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@H]12 100046000 RGVQNSFGUOIKFF-DGORSVRFSA-N 192.258 2.150 0 1 AEAF CCCc1cc2ccnc(N)c2o1 96283070 BWFQKVVXQBUMPK-UHFFFAOYSA-N 176.219 2.363 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CCCO 100783047 PICWCIWTSQRPHV-XAASYNGXSA-N 180.291 2.441 0 1 AEAF endogenous,in-man CCC(=O)OCCCc1cocc1C 103219610 HCZHNCQPCBZBBR-UHFFFAOYSA-N 196.246 2.474 0 1 AEAF O=C(O)c1cc2c3c(cccc3n1)CC2 587215707 SINIZNWISUGRRE-UHFFFAOYSA-N 199.209 2.032 0 1 AEAF Cc1ccc(/C=C(\O)C(=O)O)cc1C 138538989 GVBTUKGZZHRSKX-POHAHGRESA-N 192.214 2.287 0 1 AEAF COc1ccc2c(c1)[C@@H]1C[C@@H]1C2 28012934 MJOXDKLZMFGMDU-WCBMZHEXSA-N 160.216 2.355 0 1 AEAF C1=CCC=CCC=C1 2011432 LHNSMWDERKGLJK-UHFFFAOYSA-N 106.168 2.449 0 1 AEAF in-vitro CC1=CC[C@@H]2C(=O)[C@@H]1C2(C)C 100899734 IECBDTGWSQNQID-HTQZYQBOSA-N 150.221 2.178 0 1 AEAF in-vitro CO[C@@]12CC[C@@H](C=C1C)OC2(C)C 2356738998 RIUZOJVLINAWTK-ONGXEEELSA-N 182.263 2.289 0 1 AEAF Oc1ccc(O)c(N2[CH]C=CC=C2)c1 2356809476 LCXFVGXRCOQQPE-UHFFFAOYSA-N 188.206 2.149 0 1 AEAF CCCCC1=C(C)COC1=O 40834512 DWBLGIXUYIBEEX-UHFFFAOYSA-N 154.209 2.050 0 1 AEAF C[S@@](=O)CCCCCCCC=N 15122115 GDIJBMMTVNJSNS-LBPRGKRZSA-N 189.324 2.355 0 1 AEAF COc1ccc2c(c1)[C@H]1C[C@@H]1C2 101258633 MJOXDKLZMFGMDU-WPRPVWTQSA-N 160.216 2.355 0 1 AEAF CC=C[C@H]1CC=C(O)[C@@H](OC)C1 2356332248 BJPPNLTVMMVDBB-WPRPVWTQSA-N 168.236 2.429 0 1 AEAF C[Si](C)(CN)CCc1ccccc1 170113332 WLMQSPARGPHKTJ-UHFFFAOYSA-N 193.366 2.435 0 1 AEAF Cc1ccc([C@H](N)N=O)cc1Cl 958517553 LLELKBIDZSLRHW-MRVPVSSYSA-N 184.626 2.372 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CCO 100781106 KIIXOVVGHFZKMM-MOUVCFIVSA-N 166.264 2.051 0 1 AEAF endogenous,in-man OCc1cnc2[nH]c3ccccc3c2c1 653692050 QQRGCTHCBOUQJU-UHFFFAOYSA-N 198.225 2.208 0 1 AEAF CC(C)(O)C=CCc1ccoc1 2356617911 XAZOEZDWXXKFEO-UHFFFAOYSA-N 166.220 2.149 0 1 AEAF CCCC=Cc1cccc(=O)o1 2356679113 GVUAFSNSBZBVES-UHFFFAOYSA-N 164.204 2.453 0 1 AEAF N[C@@H](N=O)C12CC3CC(CC(C3)C1)C2 957756843 UNMPGYDXHYYRBZ-UIVJTFTRSA-N 194.278 2.254 0 1 AEAF CN(C)c1ccc(-c2ncccn2)cc1 96922227 RJJJWZAJSLSBKC-UHFFFAOYSA-N 199.257 2.210 0 1 AEAF CC1(C)[C@H]2CC[C@@]1(C)C1=NN=C[C@@H]12 169313786 FCCSMIOXGMZIRE-FYBVGQRMSA-N 176.263 2.499 0 1 AEAF CCCN1C=CC=CC1=CN=O 1857581299 JFVIQMYPSWFHIT-UHFFFAOYSA-N 164.208 2.390 0 1 AEAF CCCOc1ccc([C@H](N)N=O)cc1 958538205 ISAXJMZFDUOROH-SNVBAGLBSA-N 194.234 2.199 0 1 AEAF FC(F)(F)C1(Br)N=N1 29559212 SBTCLUTTYIKSTD-UHFFFAOYSA-N 188.934 2.063 0 1 AEAF C[C@H]1CC[C@@H]2[C@@H](C)COC[C@H]12 39111672 BSOMMQKXQBBLDD-AXTSPUMRSA-N 154.253 2.315 0 1 AEAF CC(C)N(C(=O)C1(C)CC1)C(C)C 1626466 JJVRMEYNAUPAHC-UHFFFAOYSA-N 183.295 2.432 0 1 AEAF O=c1oc2cccn2c2ccccc12 1772582637 ZROMDOBGMOKQHD-UHFFFAOYSA-N 185.182 2.046 0 1 AEAF CC1=CC=C[C@@H](C(C)(C)O)C1 34294740 QLAFROZJSPDEIM-SECBINFHSA-N 152.237 2.280 0 1 AEAF biogenic,in-vitro CC(C)C1=NC(=O)N[C@H]2CCCC[C@@H]12 169693078 WCZITTKFVDXOOS-BDAKNGLRSA-N 194.278 2.365 0 1 AEAF CC[C@H]1C(=O)N=NN1CCC(C)C 1772652521 VOUSRKMRHBIYIX-QMMMGPOBSA-N 183.255 2.021 0 1 AEAF CC1=NC=C(O)c2ccccc2O1 1630150 BRJXQLDKTUBNFR-UHFFFAOYSA-N 175.187 2.354 0 1 AEAF CC(C)=CC/C=C1\CCOC1=O 13463090 CPLJYHROMJLAPW-WEVVVXLNSA-N 166.220 2.216 0 1 AEAF OC1=CC2=NC[C@@H]3C[C@@]23c2ccccc21 100811920 PSIWQWUXBOOKGW-ISVAXAHUSA-N 197.237 2.311 0 1 AEAF C1=Cc2c([nH]c3ccccc23)CN1 100705615 BIAPMJDDPWPHOP-UHFFFAOYSA-N 170.215 2.242 0 1 AEAF CC(C)(C)N([O])[C@@H](O)c1ccccc1 653913899 QFLQLTXZTABYGD-JTQLQIEISA-N 194.254 2.124 0 1 AEAF C[C@@H]1C[C@H](O)C[C@]2(C)CCCC[C@@]12O 2356797944 OQIGNCVFNGJBAL-NOOOWODRSA-N 198.306 2.089 0 1 AEAF CC(=N)Nc1ccc(C(C)=O)cc1 26720793 MVPCLNMSMGXTLU-UHFFFAOYSA-N 176.219 2.298 0 1 AEAF C[C@]1(O)CCC[C@]2(C)CCCC[C@@]12O 2356797281 NTOBCKPDGBVEEI-SRVKXCTJSA-N 198.306 2.233 0 1 AEAF CC1(C)[C@H]2CC[C@]1(C)C1=NN=C[C@H]12 45347964 FCCSMIOXGMZIRE-DKCNOQQISA-N 176.263 2.499 0 1 AEAF O=c1cc(-c2ccccc2)cccc1O 96913635 MAAPIYPCXMEMAV-UHFFFAOYSA-N 198.221 2.419 0 1 AEAF CCc1cc(C)nc(C)c1 13232914 YFCLFEIWFHJNFU-UHFFFAOYSA-N 135.210 2.261 0 1 AEAF C=C/C(C)=C/[C@@]1(C)SC(=O)CC1=O 38301877 PQQVKJDXGRPECL-VQCYPWCPSA-N 196.271 2.110 0 1 AEAF CN1C[C@@H]2C3C[C@@H]4C[C@H](C3)CC2(C4)C1 58557000 LLPCALMYDFOSIQ-IJLVLRJLSA-N 191.318 2.374 0 1 AEAF CC1(C)[C@@H]2C=C[C@H]1C(=O)CC2 1632130 MVYDKCGYCKAJTG-SFYZADRCSA-N 150.221 2.178 0 1 AEAF CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)O 5765366 PXRCIOIWVGAZEP-KHQFGBGNSA-N 154.253 2.194 0 1 AEAF C[C@@H]1CC[C@]2(CCCCO2)OC1 26153340 WMWQAVRFQFXEQI-ZJUUUORDSA-N 170.252 2.330 0 1 AEAF NC(=O)C=CC=CC1CCCCC1 2356871216 XYOQVYFZXYAYOD-UHFFFAOYSA-N 179.263 2.164 0 1 AEAF C=C/C=C/[C@@H]1C=C(/C=C/C)C(=O)O1 13380383 QGERFWROLPOCAG-YZABNELQSA-N 176.215 2.157 0 1 AEAF CCCC=C=C/C=C1/C=CC(=O)O1 85491677 ZVGOINUWNXRXIM-YFHOEESVSA-N 176.215 2.495 0 1 AEAF biogenic,in-vitro C[C@H]1c2cc(F)ccc2[C@H]2CNC[C@H]21 40566898 WNMYWPKNFVTVMC-CQFDHEJISA-N 191.249 2.246 0 1 AEAF O=NCc1nc(-c2cccs2)no1 169713426 SPPVBDNDGOZXSE-UHFFFAOYSA-N 195.203 2.065 0 1 AEAF CO[C@]12CC[C@H](C=C1C)OC2(C)C 238770335 RIUZOJVLINAWTK-MWLCHTKSSA-N 182.263 2.289 0 1 AEAF COC(=O)C=CCCCCCC(C)=O 2356467218 HMAOBTJERLDAIN-UHFFFAOYSA-N 198.262 2.255 0 1 AEAF CC1(C)[C@H]2CC[C@](C)(O)C[C@H]21 5765464 ZOKKRMIFZVQTTP-XKSSXDPKSA-N 154.253 2.194 0 1 AEAF endogenous,in-man CCC12C[C@@H]3C[C@@H](CC(N)(C3)O1)C2 40394370 VSGIKXOKQZBWQY-IXBNRNDTSA-N 181.279 2.031 0 1 AEAF C[C@@H]1O[C@H]1c1nc2cccc(F)c2[nH]1 586917255 OMZFYQQKDAFFIM-SSDLBLMSSA-N 192.193 2.162 0 1 AEAF CC1=NC(C)(C)C[C@@H]2CC[C@H](O)[C@H]12 31637290 VYWRHLTWKXDAGS-LPEHRKFASA-N 181.279 2.017 0 3 AEAF OC1=CC2=NC[C@@H]3C[C@]23c2ccccc21 27642296 PSIWQWUXBOOKGW-SDBXPKJASA-N 197.237 2.311 0 1 AEAF CCCC=C=CC=C1C=CC(=O)O1 2356769262 ZVGOINUWNXRXIM-UHFFFAOYSA-N 176.215 2.495 0 1 AEAF C#[N+]C1CCCCC1 13544701 CUAGXVQIGHFUSI-UHFFFAOYSA-N 110.180 2.282 0 1 AEAF in-vitro C=C/C(=C\C)C(=O)N/C(C)=C/C 28101999 PYOBQVMQPGIBJZ-OCIXRKKMSA-N 165.236 2.159 0 1 AEAF C[C@]1(O)CCC[C@@]2(C)CCCC[C@@]12O 2356797282 NTOBCKPDGBVEEI-WOPDTQHZSA-N 198.306 2.233 0 1 AEAF C[C@H]1CCC/C=C\CCC(=O)O1 13434032 UEQXZLBVNLFTBE-MDHMXLOGSA-N 168.236 2.438 0 1 AEAF CC1=C(N)N(Cc2ccccc2)[CH]C=C1 2356859638 AVRJMJCSYRYWEW-UHFFFAOYSA-N 199.277 2.410 0 1 AEAF CCCc1coc2c1C(=O)CC[C@H]2O 13374762 YCTMFCQGOXUVDR-SECBINFHSA-N 194.230 2.242 0 1 AEAF in-vitro CC1=C[C@@H](c2cccs2)OC1=O 84687438 LOOUBTVRWGRBJI-ZETCQYMHSA-N 180.228 2.292 0 1 AEAF C[C]1C=CC2=C(C)N(C)C(C)=CN12 2356864901 DQBBRAWBWFLEMU-UHFFFAOYSA-N 175.255 2.448 0 1 AEAF C[C@H]1[C@@H](C)N=CN1Nc1ccccc1 29323597 IAHMZHOYSDKXIN-ZJUUUORDSA-N 189.262 2.134 0 1 AEAF CC1C[C@@H]2CC(=O)C[C@@H](C1)C2 100477961 MMLOOGBEEZQKPO-IUCAKERBSA-N 152.237 2.402 0 1 AEAF CC(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21 1609761 BJLRAKFWOUAROE-UHFZAUJKSA-N 192.258 2.150 0 1 AEAF CC(C)(O)/C=C/Cc1ccoc1 33839959 XAZOEZDWXXKFEO-ZZXKWVIFSA-N 166.220 2.149 0 1 AEAF C[C@H]1CC(N)=N[C@H]2CCCC[C@@H]2S1 28455528 VVZAZUVZXGVDOI-CIUDSAMLSA-N 198.335 2.180 0 1 AEAF C1=C[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1 100059918 HECLRDQVFMWTQS-DOLQZWNJSA-N 132.206 2.385 0 1 AEAF Cc1ccc([C@H](N)N=O)cc1C 957756616 DITXBWBUBJEDHC-SECBINFHSA-N 164.208 2.027 0 1 AEAF CC=C[C@H]1CCC[C@H](C)N1C 2356517796 UVKUWGGXJQCLHT-UWVGGRQHSA-N 153.269 2.435 0 1 AEAF CC(C)[C@]12C[C@@H]1C[C@](C)(O)C2 2356768081 JVDTZLWHRXAYQA-LPEHRKFASA-N 154.253 2.194 0 1 AEAF COc1cc2oc(=O)ccc2cc1C 14488862 XROAZTOPXRDRAO-UHFFFAOYSA-N 190.198 2.110 0 1 AEAF endogenous,in-man CCCCN(C(C)=O)c1nc(C)co1 39246367 ROLGCTOOHVOEGR-UHFFFAOYSA-N 196.250 2.136 0 1 AEAF Cc1c(O)cc(CCC(C)C)oc1=O 2356794599 HZYHYBFBTTXYOG-UHFFFAOYSA-N 196.246 2.242 0 1 AEAF CCOCC1=CC(C)(C)N([O])C1(C)C 101976755 YVZZSUPDDCFUQQ-UHFFFAOYSA-N 198.286 2.168 0 1 AEAF CCCN1C=CC(=CN=O)C=C1 162811346 DPGVOQFHVPMHFE-UHFFFAOYSA-N 164.208 2.390 0 1 AEAF CCCN1C=CC=C/C1=C\N=O 143765330 JFVIQMYPSWFHIT-CMDGGOBGSA-N 164.208 2.390 0 1 AEAF C[C@]1(O)CCC[C@]2(C)CCCC[C@]12O 2356797280 NTOBCKPDGBVEEI-SDDRHHMPSA-N 198.306 2.233 0 1 AEAF Fc1cccc2c1C[C@@H]1CNC[C@@H]2C1 101025387 LUECZUZBDUKVMO-BDAKNGLRSA-N 191.249 2.075 0 1 AEAF CC[C@H](O)CCCC=COC(C)=O 2356373954 LAIQLGXTNQBRJD-JTQLQIEISA-N 186.251 2.004 0 1 AEAF Cc1cc(C)c2c(C)[nH]c(=O)cc2c1 8772783 YBPMQELHUMBDGW-UHFFFAOYSA-N 187.242 2.453 0 3 AEAF C[C@H]1C[C@@H](C)N2CCC[C@@H]2C1 14616405 UMRIPHXQBKNPEB-IVZWLZJFSA-N 153.269 2.269 0 1 AEAF N#[N+]c1ccc(NC(=N)S)cc1 26576991 FVWQWAVILLWHSC-UHFFFAOYSA-O 179.228 2.448 0 1 AEAF CCC[C@H]1CCCCCC(N)=N1 26984896 BZENTSGGWFZIDS-VIFPVBQESA-N 168.284 2.476 0 1 AEAF Cn1cccc1/C=C\c1cc[n+](C)cc1 90733870 XIMSKZCKWIRUSI-UHFFFAOYSA-N 199.277 2.020 0 1 AEAF CC1=COC(=O)C2=C(C)CC[C@@H]12 2356433349 HOEVDNBLHKNVMQ-QMMMGPOBSA-N 164.204 2.174 0 1 AEAF OC[C@H]1CC[C@@H]2[C@@H]1[C@H]1CC[C@@H]2C1 100050398 YAQCYZLLBMLGOB-NZHYYXIDSA-N 166.264 2.051 0 1 AEAF CC=Cc1n(C)c2ccccc2[n+]1C 1857593394 JOKHYKWKXXSNSX-UHFFFAOYSA-N 187.266 2.036 0 1 AEAF S=C(S)OC1CCCC1 34495610 FLCPQCUGYFWBCJ-UHFFFAOYSA-N 162.279 2.160 0 1 AEAF CC[C@@H](C)c1cccc(O)c(=O)c1 96913638 QSELYFLDJMFIRZ-MRVPVSSYSA-N 178.231 2.266 0 1 AEAF CNC12C[C@]3(C)CC1C[C@@]3(C)C2 101672286 ARNYFQFSZXOQHL-SEQHWMEXSA-N 165.280 2.175 0 1 AEAF C1=C\CCCCNCCCC/1 13375139 WJQHEQOBNCAXOE-UPHRSURJSA-N 153.269 2.486 0 1 AEAF CC[C@@]1(C)CC(C)(C)OC1=O 13821460 UVAMXWZRQMXPLC-VIFPVBQESA-N 156.225 2.128 0 1 AEAF COC[C@@]1(O)C[C@@H]2CC[C@@]1(C)C2(C)C 85545655 PYFGYSJIGYOAHZ-DLOVCJGASA-N 198.306 2.210 0 1 AEAF biogenic,in-vitro C[C@H]1CC[C@]2(CCCCO2)OC1 26153347 WMWQAVRFQFXEQI-UWVGGRQHSA-N 170.252 2.330 0 1 AEAF Cc1cc([C@H]2CC[C@H](C)N2C)on1 36079907 QLYVMMPGJQIKAB-DTWKUNHWSA-N 180.251 2.138 0 1 AEAF CCC=CC=CC=CC[C@H](O)[C@@H](C)N 2356424309 NFAYIQFRHQAKNI-NEPJUHHUSA-N 195.306 2.163 0 1 AEAF CCCCc1coc(C)n1 32163579 WLQJVRMHBOMLBM-UHFFFAOYSA-N 139.198 2.326 0 1 AEAF endogenous,in-man C[C@]12C[C@@H](O)[C@H]3[C@H](CCC[C@@]3(C)O1)C2 85543406 DONNIARQHDCULT-PZWNZHSQSA-N 196.290 2.105 0 1 AEAF biogenic,in-vitro CN(C)C12C[C@H]3CC1C[C@@H](C3)C2 101558288 POBDSMIPPBGGAG-NKVNRFPTSA-N 165.280 2.127 0 1 AEAF COc1cccc2c(C)cc(=O)oc12 113869943 SXAMMNAZZPVDBS-UHFFFAOYSA-N 190.198 2.110 0 1 AEAF CCCC(=CC=CC[C@H](C)O)CO 2356797615 OEBABHXHOWUJNZ-JTQLQIEISA-N 184.279 2.032 0 1 AEAF CC1(C)[C@H]2C[C@@](C)(O)CC[C@H]21 5765849 ZOKKRMIFZVQTTP-WEDXCCLWSA-N 154.253 2.194 0 1 AEAF endogenous,in-man OC[C@@H]1CC[C@@H]2[C@@H]1[C@H]1CC[C@@H]2C1 100050395 YAQCYZLLBMLGOB-ORMBPQIASA-N 166.264 2.051 0 1 AEAF Cc1ccc(OC(=O)N(C)C)cc1C 103181890 AWBRWFRAYLPDCY-UHFFFAOYSA-N 193.246 2.364 0 1 AEAF C=C/C=C/C=C\S(=O)(=O)/C=C/C 169343701 NFJZZNPBOUMTRQ-PQWSSRPBSA-N 184.260 2.191 0 1 AEAF CC(=O)NC[C@]1(C)[C@H]2C=C(C)CC[C@H]21 2356324461 JAGDLCPTTCENAK-WOPDTQHZSA-N 193.290 2.115 0 1 AEAF CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2N=O 169686981 OHTBPIVOBIZLPC-MATHAZKKSA-N 181.235 2.147 0 1 AEAF CC=C[C@H]1CCC[C@H](C)N1 2356695963 CXQRNYIKPJXYLU-IUCAKERBSA-N 139.242 2.093 0 1 AEAF CN1C(=S)CC[C@H]1c1cccnc1 103269056 WBFMNXBKAMVGAB-VIFPVBQESA-N 192.287 2.176 0 1 AEAF C[C@H]1c2ccc(F)cc2[C@H]2CNC[C@H]21 36270567 GQXLGZHFSNXXBN-CQFDHEJISA-N 191.249 2.246 0 1 AEAF CC=C(C)c1oc(=O)c(C)c(O)c1C 2356819324 FBHONFXHWOMMPP-UHFFFAOYSA-N 194.230 2.385 0 1 AEAF c1ccc(C2[C@@H]3CC[C@@H]2CNC3)cc1 100788407 BGCULJQWALNKFG-VXGBXAGGSA-N 187.286 2.400 0 1 AEAF Cc1cccc2nc([C@@H]3O[C@H]3C)[nH]c12 586916706 CBTDRGPMKKQWJY-OIBJUYFYSA-N 188.230 2.331 0 1 AEAF CN1CC=CC[C@H]1c1cccnc1 14722831 ATWWUVUOWMJMTM-NSHDSACASA-N 174.247 2.014 0 1 AEAF Fc1cc2c(cc1F)[C@@H]1CNC[C@H]2C1 24032 KMIROODCYQMZLK-KNVOCYPGSA-N 195.212 2.139 0 1 AEAF c1ccc2c(c1)[C@H]1CCN[C@@H]2C1 27441036 ODNBLSHUQMAKDZ-GZMMTYOYSA-N 159.232 2.208 0 1 AEAF c1ccc(C2[C@@H]3CC[C@H]2CNC3)cc1 13494193 BGCULJQWALNKFG-FUNVUKJBSA-N 187.286 2.400 0 1 AEAF CN[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 25964585 CQCDYXIFOXRWDK-VGMNWLOBSA-N 153.269 2.031 0 1 AEAF CCCC/C=C\C=C\[C@@H](O)CCO 27078306 HVIPQMNQAGQACH-AORJDMECSA-N 184.279 2.032 0 1 AEAF C[C@@H]1CN(C)C[C@@H]2[C@H]1CC[C@H]2C 138793343 HGTMGCDIPYGVKA-ZNSHCXBVSA-N 167.296 2.230 0 1 AEAF C=C1OC(=O)c2cc(C)ccc21 96284718 KVHRKRHSVKQZIJ-UHFFFAOYSA-N 160.172 2.136 0 1 AEAF C/C=C/c1cnc(C)c(C)n1 12153149 BNYRAFHQRSHWGQ-SNAWJCMRSA-N 148.209 2.127 0 1 AEAF endogenous,in-man Cc1cc([C@@H]2CC[C@H](C)N2C)on1 26474067 QLYVMMPGJQIKAB-IUCAKERBSA-N 180.251 2.138 0 1 AEAF CO/C=C/c1ccc(OC)c(OC)c1 13340521 ZRQLVVDHVBUPEZ-VOTSOKGWSA-N 194.230 2.321 0 1 AEAF CC1=CC[C@]2(CC1)OC(=O)C=C2C 13359470 BDJHZBSSFOFAQX-LLVKDONJSA-N 178.231 2.359 0 1 AEAF CCCCCC[C@](C)(O)CN(C)C 40567569 PYKFBRVXPZDKSS-NSHDSACASA-N 187.327 2.269 0 1 AEAF C[C@@H]1SC(=O)S[C@H]1C 1634503 CQUCRFYNCROOIS-IMJSIDKUSA-N 148.252 2.363 0 1 AEAF CN1C(=CN=O)N(C)c2ccccc21 136938910 JIINTMCQTYJJQW-UHFFFAOYSA-N 189.218 2.138 0 1 AEAF O=Cc1cc2c3c(cccc3n1)CC2 587214058 NSBCPCZNBSBQFX-UHFFFAOYSA-N 183.210 2.146 0 1 AEAF CCCc1oc(C)nc1C 32163564 PSGAPKDEFJWSNU-UHFFFAOYSA-N 139.198 2.244 0 1 AEAF endogenous,in-man C[C@@H]1CCC/C=C\CCC(=O)O1 13434030 UEQXZLBVNLFTBE-FIFYQCSRSA-N 168.236 2.438 0 1 AEAF CCO/C(O)=C1\CC(C)=NN=C1C 103914569 QVICMUPZRGOBMA-CMDGGOBGSA-N 182.223 2.033 0 1 AEAF CCC=CC=CCCOC(C)=O 2356497783 YUHQFCYVLUYKFO-UHFFFAOYSA-N 168.236 2.462 0 1 AEAF CC=C[C@@H]1CCC[C@@H](C)N1 2356695964 CXQRNYIKPJXYLU-RKDXNWHRSA-N 139.242 2.093 0 1 AEAF C/C=C\CC/C=C/COC(C)=O 38643021 SEUIMDDDOLIIGD-ODYTWBPASA-N 168.236 2.462 0 1 AEAF CC1=C(C)[C@]2(C)CC(=O)O[C@@]2(C)C1 2356323286 BIEVSDRFKYVZRE-QWRGUYRKSA-N 180.247 2.438 0 1 AEAF c1ccc2c(c1)[C@@H]1CCN[C@@H]2C1 100692763 ODNBLSHUQMAKDZ-LDYMZIIASA-N 159.232 2.208 0 1 AEAF C1=CCC2=CC=CC2=C1 64622634 PZTNHPMKPSZDSI-UHFFFAOYSA-N 116.163 2.369 0 1 AEAF in-vitro CCC=C[C@@H]1CO[C@@H](O)[C@@H]1C=CCC 2356488080 YQCIQLSDZYWMKI-IJLUTSLNSA-N 196.290 2.500 0 1 AEAF c1ccc2c(c1)C[C@@H]1CC[C@H]2N1 27518060 SRHPEGNNGBCZMB-GXSJLCMTSA-N 159.232 2.036 0 1 AEAF Fc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1 101311593 GXRHSMGIBFOLIQ-TUAOUCFPSA-N 191.249 2.434 0 1 AEAF O=C(O)[C@]12C=C[C@@H](C1)c1ccccc12 100759911 MDCSRCMVAGQWEU-QPUJVOFHSA-N 186.210 2.066 0 1 AEAF CC(C)N(O)C(=N)c1ccccc1 1617803 WLZGTUDCRXBHHB-UHFFFAOYSA-N 178.235 2.112 0 1 AEAF O=C(O)/C(O)=C\C=C\c1ccccc1 100661418 GLWRMTREQIBSCI-DAAQNPAKSA-N 190.198 2.226 0 1 AEAF C[C@H]1CC[C@@H]2[C@@H]([C@@H]1O)C2(C)C 100779455 RPPLFPVIBFQGJC-UYXSQOIJSA-N 154.253 2.049 0 1 AEAF endogenous,in-man C=C(Br)N(CC)CC 1630447 SSWZZOWQPMCHBZ-UHFFFAOYSA-N 178.073 2.194 0 1 AEAF Nc1c(O)[nH]c2ccc(Cl)cc12 957601958 FUKOJHANQAFAAQ-UHFFFAOYSA-N 182.610 2.109 0 1 AEAF Cc1ccc([C@@H](N)N=O)cc1Cl 958517554 LLELKBIDZSLRHW-QMMMGPOBSA-N 184.626 2.372 0 1 AEAF Cc1ccc([C@@H](N)N=O)cc1C 957756617 DITXBWBUBJEDHC-VIFPVBQESA-N 164.208 2.027 0 1 AEAF CCC(C)=CS 2356307655 JNZXLHOIKNISCY-UHFFFAOYSA-N 102.202 2.230 0 1 AEAF CC/C=C\C=C\C=C/C[C@H](O)[C@H](C)N 238783667 NFAYIQFRHQAKNI-JUWLRCGASA-N 195.306 2.163 0 1 AEAF CC(C)CCC1=C[C@@H](C)OC1=O 14592228 KQPBMHCJEFMCSN-MRVPVSSYSA-N 168.236 2.294 0 1 AEAF C[C@@H]1N=CN(Nc2ccccc2)[C@H]1C 29323592 IAHMZHOYSDKXIN-UWVGGRQHSA-N 189.262 2.134 0 1 AEAF CC1(C)[C@@H]2CCC(=O)[C@H]1CC2 1636254 ZTPJXJZOJZGKFX-JGVFFNPUSA-N 152.237 2.402 0 1 AEAF CC1=NC(C)(C)C[C@H]2CC[C@H](O)[C@@H]12 105065459 VYWRHLTWKXDAGS-UTLUCORTSA-N 181.279 2.017 0 1 AEAF C[C@H]1CCc2cc3n(c2C1=O)CCC3 205382240 CIQUTTWGULYLSQ-QMMMGPOBSA-N 189.258 2.199 0 3 AEAF C=C1OC(=O)c2c(C)cc(C)cc21 96284716 WRSCLRSMKVXXCB-UHFFFAOYSA-N 174.199 2.445 0 1 AEAF O=[S@@]1CCCC[C@@H]1c1cccnc1 13651002 BLDMOUQFFADLJS-MFKMUULPSA-N 195.287 2.055 0 1 AEAF Fc1cccc2c1C[C@@H]1CNC[C@H]2C1 28476120 LUECZUZBDUKVMO-RKDXNWHRSA-N 191.249 2.075 0 1 AEAF C/C=C/CC1=C(/C=C/C)C(=O)OC1 238788979 NPBJHCVHBJXIDJ-GGWOSOGESA-N 178.231 2.382 0 1 AEAF CCC=CCCC=CC(=O)O 2356392956 VCXVRGHERCHZLW-UHFFFAOYSA-N 154.209 2.374 0 1 AEAF C[C@H]1CCC/C=C/C=C\C(=O)O1 36448042 LJEYGIUEZKHQIW-YTPBJJJYSA-N 166.220 2.214 0 1 AEAF C[C@H]1COC[C@@H]2[C@H](C)CC[C@H]12 39111671 BSOMMQKXQBBLDD-UTINFBMNSA-N 154.253 2.315 0 1 AEAF C=C1C=CC(=O)[N+](c2ccccc2)=C1 167238558 GYVOSFOANWXOAL-UHFFFAOYSA-N 184.218 2.054 0 1 AEAF CNC1=NCCC2(CCCCC2)S1 82052247 RKLUBABYJUJVIG-UHFFFAOYSA-N 198.335 2.402 0 1 AEAF C[C@@H](CN(C)N=O)c1ccccc1 27868011 UJFBWVNAXRDVQS-VIFPVBQESA-N 178.235 2.403 0 1 AEAF CN(C)C12C[C@@H]3C[C@H](CC(C)(C3)O1)C2 101615570 BMEIEAUOSPYIEN-QYNFOATHSA-N 195.306 2.243 0 1 AEAF CC=C(C)c1cc(OC)cc(=O)o1 2356488284 HOXZLCMLRLXRIN-UHFFFAOYSA-N 180.203 2.072 0 1 AEAF C[C@@H]1CCC[C@]2(C)[C@H](O)CCC[C@]12O 2356785476 AGBFNJYCRHEZHG-KKOKHZNYSA-N 198.306 2.089 0 1 AEAF C[C@H](N)[C@@H]1C[C@H]2CC[C@]1(C)C2 1772656233 LMMZVXZSHUWQPH-QCLAVDOMSA-N 153.269 2.160 0 1 AEAF C=CC=C[C@@H]1CC(=CCC)C(=O)O1 2356572559 FLPXJQDIMZROKJ-SNVBAGLBSA-N 178.231 2.381 0 1 AEAF c1cc2c3c(cc([C@H]4CO4)nc3c1)CC2 587215806 NOECJNKADBOYSZ-GFCCVEGCSA-N 197.237 2.405 0 1 AEAF C=CC(C)=CC=CC(C)(C)O 2356355723 HYBLHNGOEIJQDA-UHFFFAOYSA-N 152.237 2.446 0 1 AEAF CN(C)[C@@H]1CCCc2ncccc21 43078740 MWCGLQVTRULHIL-LLVKDONJSA-N 176.263 2.021 0 1 AEAF CC[C@@H](C)n1cc(C(=O)CF)cn1 473114273 MKFBTCMZCVVDQG-SSDOTTSWSA-N 184.214 2.006 0 1 AEAF CC=C[C@@H]1CCC[C@H](C)N1C 2356517797 UVKUWGGXJQCLHT-VHSXEESVSA-N 153.269 2.435 0 1 AEAF CCCC=C[C@@H]1OC[C@@H](C)O1 2356285886 WMWBRDXHCMVBJG-RKDXNWHRSA-N 156.225 2.104 0 1 AEAF CN(C)CC12C[C@H]3CC1C[C@@H](C3)C2 101541113 PFIZRXQWKPZEFT-QYNFOATHSA-N 179.307 2.374 0 1 AEAF CCN(C)[C@@H]1CCCc2ccncc21 27181116 GPCVUHGDQJVKPL-GFCCVEGCSA-N 190.290 2.411 0 1 AEAF OC[C@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1 100050392 YAQCYZLLBMLGOB-RCZSTQMZSA-N 166.264 2.051 0 1 AEAF N[C@@H]1C[C@@H]2CC[C@H]1c1ccccc12 5934911 KEDDYAZGOUYPKC-KPXOXKRLSA-N 173.259 2.379 0 1 AEAF CC1(C)[C@@H]2CC[C@]1(C)C1=NN=C[C@@H]12 169313788 FCCSMIOXGMZIRE-SOCHQFKDSA-N 176.263 2.499 0 1 AEAF CC(=O)NC[C@]1(C)[C@@H]2C=C(C)CC[C@@H]21 2356324459 JAGDLCPTTCENAK-TUAOUCFPSA-N 193.290 2.115 0 1 AEAF C[C@@H]1CCCC=CC=CC(=O)O1 2356752991 LJEYGIUEZKHQIW-SECBINFHSA-N 166.220 2.214 0 1 AEAF c1ccc([C@H]2CCc3[nH]ncc32)cc1 63539545 PGSUFHVQHTYLLT-SNVBAGLBSA-N 184.242 2.488 0 1 AEAF CC/C=C/C=C\CCOC(C)=O 206267152 YUHQFCYVLUYKFO-DEQVHDEQSA-N 168.236 2.462 0 1 AEAF CC[C@H](C)C=CC=CC(=O)OC 2356322650 VWDFIHITRVPXCX-VIFPVBQESA-N 168.236 2.318 0 1 AEAF N[C@@H]1C[C@H]1C1=Cc2ccccc2CC1 1911574040 JJFASEIFAJKUDF-QWHCGFSZSA-N 185.270 2.363 0 1 AEAF Cn1cccc1/C=C/c1cccc[n+]1C 73199796 WTTQVSVHWQANCQ-UHFFFAOYSA-N 199.277 2.020 0 1 AEAF OCc1cc2c3ccccc3nc-2c[nH]1 100688007 MRZIXPOFRWIKDR-UHFFFAOYSA-N 198.225 2.160 0 1 AEAF in-vivo Cc1cc2c(cn1)[C@@H]1CC[C@@H](CC2)N1 101030846 DKDFRCLRYPEFNF-PWSUYJOCSA-N 188.274 2.129 0 1 AEAF c1ccc2c(c1)N[C@H]1SCCCN21 26500776 FRHXRYOTUUAZHD-SNVBAGLBSA-N 192.287 2.339 0 1 AEAF C1=Cc2cccc3ncnc(c23)C1 38792125 UFZYWUYAXPKDBC-UHFFFAOYSA-N 168.199 2.199 0 1 AEAF in-vitro CC(C)c1ccc2c(c1O)[C@@](C)(O)C2 222123305 DAHZVIMAZZBPCN-LBPRGKRZSA-N 192.258 2.279 0 1 AEAF CCC[C@@H]1CCCCCC(N)=N1 26984887 BZENTSGGWFZIDS-SECBINFHSA-N 168.284 2.476 0 1 AEAF c1ccc([C@H]2Cc3cn[nH]c3C2)cc1 63539550 DPHSADMVBJRSKZ-JTQLQIEISA-N 184.242 2.292 0 1 AEAF O[C@H]1[C@H]2CC[C@H]3[C@@H](CCC[C@H]13)C2 169340662 HEWREJMSVKMYAQ-QHZLYTNSSA-N 166.264 2.194 0 1 AEAF CCc1ccc([C@H]2C=CNC=N2)s1 205577236 IACXSDOQNMDZGJ-SECBINFHSA-N 192.287 2.497 0 1 AEAF Cc1cccc(CN2[CH]C=CC=C2N)c1 2356862670 DVKWFYCIWWYFJV-UHFFFAOYSA-N 199.277 2.329 0 1 AEAF CNCC12C[C@@]3(C)CC1C[C@]3(C)C2 101560098 LKBZOWBOPOULSR-BFUDSRACSA-N 179.307 2.422 0 1 AEAF C[C@H]1COC[C@H]2[C@H]1CC[C@H]2C 39111669 BSOMMQKXQBBLDD-XFWSIPNHSA-N 154.253 2.315 0 1 AEAF C[C@@H]1CCN(C)[C@@H]1c1cccnc1 27106423 RDIIPHAJALUDTE-KOLCDFICSA-N 176.263 2.094 0 1 AEAF C[C@H]1CCC[C@@]2(CCCCO2)O1 169633681 SXANEOXSBPWLFG-VHSXEESVSA-N 170.252 2.472 0 1 AEAF C/C1=C/COC(=O)C/C=C\CC1 209099689 YUVPWZLAEQGNKX-WQUQGPQLSA-N 166.220 2.216 0 1 AEAF CC1=C[C@H](c2cccs2)OC1=O 84687437 LOOUBTVRWGRBJI-SSDOTTSWSA-N 180.228 2.292 0 1 AEAF CC(=O)O[C@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21 100049298 BJLRAKFWOUAROE-HTFCKZLJSA-N 192.258 2.150 0 1 AEAF CCC=Cc1ccc(=O)oc1C 2356770481 VSHHGEHQSPTVTP-UHFFFAOYSA-N 164.204 2.371 0 1 AEAF CN[C@@H]1C[C@H]2C[C@@H]1c1ccccc12 27656988 JZVYSKTUPPXVEN-GGZOMVNGSA-N 173.259 2.249 0 1 AEAF CCN1C=CN2[CH]C=CC2=C1C 2356850715 QJQOJKJYJRWTLM-UHFFFAOYSA-N 161.228 2.058 0 1 AEAF C[C@H]1CC[C@]2(CCCCO2)O1 14591111 JQEFEBJVAHPKHX-IUCAKERBSA-N 156.225 2.082 0 1 AEAF O=[S@]1CCCC[C@@H]1c1cccnc1 13651003 BLDMOUQFFADLJS-ZWNOBZJWSA-N 195.287 2.055 0 1 AEAF CN1CC[C@]2(c3ccccc3)C[C@@H]2C1 29123319 ZXAUMPXSWZIVAQ-CHWSQXEVSA-N 187.286 2.280 0 1 AEAF CC1=CC[C@H](N(C)C)CC1 5964439 LDFVYCXKPXXSNO-VIFPVBQESA-N 139.242 2.047 0 1 AEAF in-vivo C[C@@H]1CC[C@@]2(CCCCO2)O1 14591108 JQEFEBJVAHPKHX-RKDXNWHRSA-N 156.225 2.082 0 1 AEAF N[C@H](N=O)c1c[nH]c2ccc(F)cc12 957650931 JEIDMDKQFSQCTI-SECBINFHSA-N 193.181 2.031 0 1 AEAF CCCOc1ccc([C@@H](N)N=O)cc1 958538204 ISAXJMZFDUOROH-JTQLQIEISA-N 194.234 2.199 0 1 AEAF CC[C@@H](C)c1nc2ccnc(O)c2[nH]1 587955597 JNYAYGZMIUKIDZ-ZCFIWIBFSA-N 191.234 2.177 0 1 AEAF CC1(C)[C@@H]2CC[C@@]1(C)C1=NN=C[C@H]12 45347967 FCCSMIOXGMZIRE-RNSXUZJQSA-N 176.263 2.499 0 1 AEAF C1=NN(c2ccccc2)CCC1 28765664 XHHDXLXYOIDYAY-UHFFFAOYSA-N 160.220 2.273 0 1 AEAF Cc1ccc2c(c1)[C@@](C)(O)CCC2=O 221010196 QHKDIGSVHAUTGZ-LBPRGKRZSA-N 190.242 2.179 0 1 AEAF C[n+]1ccc2c(c1)Cc1ccccc1-2 26375910 UXNCORIRYSWBBF-UHFFFAOYSA-N 182.246 2.082 0 1 AEAF N[C@@H]1C[C@@H]1/C=C\c1ccccc1 1911571548 TZMYYZQXSJIVJU-QIAMSNJGSA-N 159.232 2.047 0 1 AEAF C[C@@H]1C=C[C@H]2C[C@@H]1OC2(C)C 15169530 OVUFWOJDFGZYRB-VGMNWLOBSA-N 152.237 2.376 0 1 AEAF endogenous,in-man N[C@@]12CC[C@H](C1)c1ccccc1C2 100681443 RJYNOKWEWYOLOX-ZYHUDNBSSA-N 173.259 2.208 0 1 AEAF CC(C)=CCC=C1CCOC1=O 2356636321 CPLJYHROMJLAPW-UHFFFAOYSA-N 166.220 2.216 0 1 AEAF CC[C@@H](C)c1cnc(C(C)C)c(=O)[nH]1 2356788934 CRRUIEGOEZLZAJ-MRVPVSSYSA-N 194.278 2.407 0 1 AEAF C[C@H]1CCN(C)[C@@H]1c1cccnc1 13738855 RDIIPHAJALUDTE-ONGXEEELSA-N 176.263 2.094 0 1 AEAF CC1(C)[C@H]2CC[C@](C)(O)C[C@@H]21 104368697 ZOKKRMIFZVQTTP-NRPADANISA-N 154.253 2.194 0 1 AEAF endogenous,in-man C[C@@H]1CCC[C@]2(C)[C@H](O)CCC[C@@]12O 2356785475 AGBFNJYCRHEZHG-DDHJBXDOSA-N 198.306 2.089 0 1 AEAF CN1c2ccccc2CN2CCC[C@@H]21 95574221 DWBAFMVPHMOVBS-GFCCVEGCSA-N 188.274 2.058 0 1 AEAF NCCC[C@@H](N=O)c1cccs1 958026451 CSQDENBPVKPEQI-SSDOTTSWSA-N 184.264 2.295 0 1 AEAF CC(C)=CCC[C@@H]1COC(=O)C1 2356398432 ZIQZDGDHWVRXKV-VIFPVBQESA-N 168.236 2.296 0 1 AEAF CCC=C[C@@H]1CO[C@@H](O)[C@H]1C=CCC 2356488079 YQCIQLSDZYWMKI-GRYCIOLGSA-N 196.290 2.500 0 1 AEAF COC(=O)C1=CC[C@@H]2CC[C@H]1[C@H]2C 69482454 WFDLOFBDXQOKAO-CIUDSAMLSA-N 180.247 2.152 0 1 AEAF biogenic,in-vitro C/C=C/C=C/[C@@H]1CCCCN1 85599758 NAOOUNZOTXOKLH-NCCIWJFPSA-N 151.253 2.261 0 1 AEAF CCC=C[C@@H]1CO[C@H](O)[C@H]1C=CCC 2356488082 YQCIQLSDZYWMKI-WOPDTQHZSA-N 196.290 2.500 0 1 AEAF CCC(=O)c1ccc2n1CCC2 33951136 WOCOJSXECLIQIX-UHFFFAOYSA-N 163.220 2.027 0 1 AEAF endogenous,in-man CCC/C=C(\C)O 111493874 HEEAIHKOVDRAIC-AATRIKPKSA-N 100.161 2.248 0 1 AEAF CC=C[C@H]1CCC[C@@H](C)N1 2356695962 CXQRNYIKPJXYLU-BDAKNGLRSA-N 139.242 2.093 0 1 AEAF CCc1cc(C(C)=O)c2n1CCC2 95620537 ZBWDGLUDPXAPPN-UHFFFAOYSA-N 177.247 2.199 0 1 AEAF endogenous,in-man C1CCO[C@@]2(CC1)CCCCO2 169633682 DSBZEBGTDAPRJV-SNVBAGLBSA-N 170.252 2.474 0 1 AEAF CCCC1=NN[C@H](CCC)N=N1 40505517 XYUWRWCXXJTBOO-ZETCQYMHSA-N 168.244 2.282 0 1 AEAF CN1[C@H]2CC[C@H]1CCc1ccncc12 100692857 AKIHOESVDZLTDO-PWSUYJOCSA-N 188.274 2.163 0 1 AEAF CC(C)[C@]12C[C@H](O)[C@H](C)[C@@H]1C2 100776461 DZVXRFMREAADPP-KATARQTJSA-N 154.253 2.049 0 1 AEAF endogenous,in-man CC=Cc1cnc(C)c(C)n1 2356285314 BNYRAFHQRSHWGQ-UHFFFAOYSA-N 148.209 2.127 0 1 AEAF CC(=O)NC[C@]1(C)[C@@H]2C=C(C)CC[C@H]21 2356324460 JAGDLCPTTCENAK-UTUOFQBUSA-N 193.290 2.115 0 1 AEAF O=NCc1nc(-c2ccccc2)no1 169713430 CEEMVOSGTIXXIS-UHFFFAOYSA-N 189.174 2.003 0 1 AEAF N[C@H](N=O)c1cccc(Cl)c1 957599317 SZDAJFZKWVYUSC-SSDOTTSWSA-N 170.599 2.064 0 1 AEAF C[C@]12C[C@@H]3CCC[C@@](C)(O1)[C@H]3[C@H](O)C2 2356367468 DONNIARQHDCULT-VSSNEEPJSA-N 196.290 2.105 0 1 AEAF CC1=Cc2c(cc(C)oc2=O)O[C@@H]1C 28820361 DKANRKDQMFEQTQ-MRVPVSSYSA-N 192.214 2.132 0 1 AEAF CCc1ccccc1Nc1cnn[nH]1 653808345 KOSGHVJDDDPIAI-UHFFFAOYSA-N 188.234 2.111 0 1 AEAF CC(C)[C@@]12C[C@@H]1C[C@](C)(O)C2 59588981 JVDTZLWHRXAYQA-GUBZILKMSA-N 154.253 2.194 0 1 AEAF biogenic,in-vitro CC(=O)OC[C@@H]1C=C[C@H](C)C1(C)C 2356573561 RZWHVGIJRINFNR-WPRPVWTQSA-N 182.263 2.398 0 1 AEAF CN(C)C12C[C@H]3C[C@H](CC(C)(C3)O1)C2 40898835 BMEIEAUOSPYIEN-ZYANWLCNSA-N 195.306 2.243 0 1 AEAF CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCCO 100783048 PICWCIWTSQRPHV-IVVZJRQNSA-N 180.291 2.441 0 1 AEAF endogenous,in-man Fc1cc(F)cc(-c2cncnc2)c1 653914344 CXPHSHHBEUCNLT-UHFFFAOYSA-N 192.168 2.422 0 1 AEAF C=C=CCN1CCc2ccccc2C1 25988571 RVALEHIOZKRMKW-UHFFFAOYSA-N 185.270 2.386 0 1 AEAF CN(C)C12C[C@@H]3CC1C[C@@H](C3)C2 40861263 POBDSMIPPBGGAG-IXBNRNDTSA-N 165.280 2.127 0 1 AEAF [18F]c1ccc(CC2CCNCC2)cc1 101910318 JLAKCHGEEBPDQI-HSGWXFLFSA-N 192.268 2.368 0 1 AEAF C[C@H]1C(O)=C(O)c2ccccc2N1O 6480659 IGXAUNSZMVQABP-LURJTMIESA-N 193.202 2.069 0 1 AEAF CCCC1=C[C@@H](CC(=O)CC)OC1=O 2356720122 QTIQVWDNPDEMAS-JTQLQIEISA-N 196.246 2.008 0 1 AEAF CCC=CC=CC=CC[C@@H](O)[C@H](C)N 2356424310 NFAYIQFRHQAKNI-NWDGAFQWSA-N 195.306 2.163 0 1 AEAF CC1=CC(C)=NC2=C(O)C=C[CH]N12 2356861800 ANHXZFBQNQJASZ-UHFFFAOYSA-N 175.211 2.125 0 1 AEAF C=CC=CC=C[C@H]1O[C@H](C)CC1=O 2356580145 MBCSRDMQLSGMFC-MWLCHTKSSA-N 178.231 2.031 0 1 AEAF C1=C(c2ccoc2)C2CCN1CC2 17162 WCFNSNXDLBZFFK-UHFFFAOYSA-N 175.231 2.346 0 1 AEAF CC(C)OC(C)OC(C)C 5760833 TWWSMHPNERSWRN-UHFFFAOYSA-N 146.230 2.182 0 1 AEAF COc1cccc2cc(O)nc(C)c12 82230737 ONGXVMRBYICLGP-UHFFFAOYSA-N 189.214 2.257 0 1 AEAF Fc1cccc2c1C[C@H]1CNC[C@@H]2C1 28476117 LUECZUZBDUKVMO-IUCAKERBSA-N 191.249 2.075 0 1 AEAF O=C1CCCC(c2ccccc2)=N1 28765662 FFANZYRSPAMPKE-UHFFFAOYSA-N 173.215 2.186 0 1 AEAF CCc1cc(O)c(CC(C)C)c(=O)o1 2356794799 LLSJXJAHLPCJOQ-UHFFFAOYSA-N 196.246 2.106 0 1 AEAF c1c2c(cc3c1OCO3)[C@@H]1C[C@@H]1C2 28006881 DNTUIMWLTRJFIJ-POYBYMJQSA-N 174.199 2.075 0 1 AEAF [C]1C=Cc2ccccc21 100074242 VRBHURBJIHILRI-UHFFFAOYSA-N 114.147 2.143 0 1 AEAF in-vitro CC(C)=CC=CC=C1CCOC1=O 2356335028 RXWBAFQGEKOTMU-UHFFFAOYSA-N 178.231 2.382 0 1 AEAF CC=CC(=C[C@H]1CC[C@H](C)O1)CO 2356718915 KGMSVLHLHNQUSI-GXSJLCMTSA-N 182.263 2.049 0 1 AEAF CCCC(=O)O[C@@H]1C[C@H]2C=CC[C@@H]21 199865839 WRRCQTJDYJDXBF-KXUCPTDWSA-N 180.247 2.294 0 1 AEAF CC(C)c1ccc2c(c1O)[C@@H](O)C2 222129269 DUIVVCYNDUSBLZ-VIFPVBQESA-N 178.231 2.105 0 1 AEAF C/C=C(/C)c1ccc(C)c(=O)o1 14592410 FEEGMVBAILJAQO-DAXSKMNVSA-N 164.204 2.371 0 1 AEAF CSc1nccnc1CC(C)C 26672730 OOTFKUCVDRBCAW-UHFFFAOYSA-N 182.292 2.397 0 1 AEAF N[C@H](CCc1ccc(Cl)cc1)N=O 957605553 BRZPKWXQQJVOJJ-VIFPVBQESA-N 198.653 2.324 0 1 AEAF C[C@@H]1C[C@H](O)C[C@]2(C)CCCC[C@]12O 2356797945 OQIGNCVFNGJBAL-RHYQMDGZSA-N 198.306 2.089 0 1 AEAF C/C=C/C1=C(/C=C/CC)COC1=O 238787138 LUTAEYHZVSOFCK-YDFGWWAZSA-N 178.231 2.382 0 1 AEAF CC1(C)[C@@H]2CC=C(COC=O)[C@H]1C2 14657479 QHPJGDWWLWJMPM-NXEZZACHSA-N 180.247 2.152 0 1 AEAF endogenous,in-man CNC1[C@H]2CC[C@@H]1c1ccccc12 29467183 FYUWMMCEVGCUDS-FOSCPWQOSA-N 173.259 2.249 0 1 AEAF N[C@]12CC[C@@H](C1)c1ccccc1C2 100681460 RJYNOKWEWYOLOX-JQWIXIFHSA-N 173.259 2.208 0 1 AEAF CC=CCC1=C(C=CC)C(=O)OC1 2356569548 NPBJHCVHBJXIDJ-UHFFFAOYSA-N 178.231 2.382 0 1 AEAF CC(=O)CC[C@@H]1[C@H]2CC(=O)CC[C@@]12C 238733850 LGEKQNSNNQGALI-UTUOFQBUSA-N 194.274 2.361 0 1 AEAF Cc1cc(C)c(C)c(C)n1 5419681 QBSVEFGWBSANTE-UHFFFAOYSA-N 135.210 2.315 0 1 AEAF C[C@H]1C=C(c2cccc(F)c2)C(=O)O1 3654474 AONASYICILLSIT-ZETCQYMHSA-N 192.189 2.154 0 1 AEAF CN1C[C@H]2C3C[C@@H]4C[C@H](C3)CC2(C4)C1 299808458 LLPCALMYDFOSIQ-SZQBSXBZSA-N 191.318 2.374 0 1 AEAF CC12CC34CNCC3(C1)CC2(C)C4 103281763 XLACVJVNKUCSGE-UHFFFAOYSA-N 177.291 2.176 0 1 AEAF CC(C)=CC[C@@H]1OC(=O)C[C@@H]1C 15149868 ARNPQYFYGKMXGD-IUCAKERBSA-N 168.236 2.294 0 1 AEAF CCCCN(C)Cc1ncccc1O 164193184 GTRIKVRGSOKKKJ-UHFFFAOYSA-N 194.278 2.019 0 1 AEAF C/C=C/C[C@@H]1CCCCC(N)=N1 26578968 JYALIDLLQJSBKD-GKQMSVHHSA-N 166.268 2.252 0 1 AEAF in-vivo CCCC/C=C/[C@@H]1CCC(=O)O1 34246981 PMHUBJASDAOHML-VUHVRTRXSA-N 168.236 2.438 0 1 AEAF C[C@H]1SC(=O)S[C@@H]1C 1634502 CQUCRFYNCROOIS-QWWZWVQMSA-N 148.252 2.363 0 1 AEAF CCCCCc1ncco1 95619738 TWTMHOPOBRKCKX-UHFFFAOYSA-N 139.198 2.407 0 1 AEAF endogenous,in-man Cn1ccc2c3cc(O)ccc3nc-2c1 377800495 FTXCPBMJKVPYRT-UHFFFAOYSA-N 198.225 2.384 0 1 AEAF in-vitro Cl/C=C1/NCCc2ccccc21 957584884 NBYBFACEKDTIBX-JXMROGBWSA-N 179.650 2.370 0 1 AEAF COP1OC[C@H]2CCC[C@@H]2O1 6403286 XBBUQNVWTGNDAI-ZBRSCZCWSA-N 176.152 2.075 0 1 AEAF N[C@H]1C[C@@H]1/C=C\c1ccccc1 1911571549 TZMYYZQXSJIVJU-TWHAFNCTSA-N 159.232 2.047 0 1 AEAF Cc1cc(C)n(O)c(=S)c1 34016800 OZNBIIYHOPDSLX-UHFFFAOYSA-N 155.222 2.072 0 1 AEAF in-vitro CC(C)[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1N 117037704 SHXVJSFOJHMEEQ-ZYUZMQFOSA-N 153.269 2.016 0 1 AEAF CCN(C)CCc1ccc(Cl)nc1 28526526 JKOQYYPZTNWHAE-UHFFFAOYSA-N 198.697 2.229 0 1 AEAF CCOCC[C@@H]1CC=C[C@@H]1OCC 103210152 GJQOUKFHZPNIAK-QWRGUYRKSA-N 184.279 2.394 0 1 AEAF CC[C@H]1C=Cc2c(cc(C)oc2=O)O1 28820367 VSXQDBOLYXJWKL-QMMMGPOBSA-N 192.214 2.132 0 1 AEAF Cc1cccc([C@]2(F)C[C@H]2CN)c1 1857545416 YSOJKBNCDZNLMA-WDEREUQCSA-N 179.238 2.138 0 1 AEAF CN1C=C[C]2C(=C1)N(C)c1ccccc12 2356856446 LSSPAQIZEXHGLW-UHFFFAOYSA-N 197.261 2.359 0 1 AEAF NC1=CC=C[CH]N1Cc1ccccc1 2356858689 KUPOVCMWPPFIFG-UHFFFAOYSA-N 185.250 2.020 0 1 AEAF N[C@@H]1[C@@H]2CC[C@@H]1c1ccccc1C2 100698555 GDDWBLFOFAOCHQ-YUSALJHKSA-N 173.259 2.064 0 1 AEAF C1CCO[C@]2(CC1)CCCCO2 169633683 DSBZEBGTDAPRJV-JTQLQIEISA-N 170.252 2.474 0 1 AEAF CCc1cc([C@@H]2CCCN2C)on1 3786106 PPTOVEPVLPTJKI-VIFPVBQESA-N 180.251 2.004 0 1 AEAF CC1=C2CN(C)C[C@H](C)[C@@H]2CC1 238759462 LYLJJPBJTDCXTN-UWVGGRQHSA-N 165.280 2.294 0 1 AEAF COCc1cc2c3c(cccc3n1)CC2 587211140 COTOGDLANIDVOV-UHFFFAOYSA-N 199.253 2.480 0 1 AEAF CCC=CC[C@@H]1CC=CC(=O)O1 2356656467 VYPONAGZHAJHGT-SECBINFHSA-N 166.220 2.214 0 1 AEAF C/C=C(\c1ccccc1)[N+](=O)[O-] 16955048 COMOEDSRBFJHCS-XNWCZRBMSA-N 163.176 2.324 0 1 AEAF CC1=C2CN(C)C[C@H](C)[C@H]2CC1 2356440696 LYLJJPBJTDCXTN-VHSXEESVSA-N 165.280 2.294 0 1 AEAF CC1=C(C)C(C)(C)O1 64624925 ZDZUJEFODBVQAU-UHFFFAOYSA-N 112.172 2.089 0 1 AEAF in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2N=O 169686977 OHTBPIVOBIZLPC-FWWHASMVSA-N 181.235 2.147 0 1 AEAF NC12C[C@H]3C[C@H](C1)CC(Cl)(C3)C2 100084091 SPJODTPXLKRPMD-DKEVHCRPSA-N 185.698 2.275 0 1 AEAF COC(=O)C[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C 238760574 XHLUAYAQQYWTRB-SRHMGVCXSA-N 194.274 2.232 0 1 AEAF C=CC=CC=C[C@@H]1O[C@H](C)CC1=O 2356580144 MBCSRDMQLSGMFC-KOLCDFICSA-N 178.231 2.031 0 1 AEAF O=C(OC(F)F)c1ccccc1 34283237 RIUMREWFYKELLS-UHFFFAOYSA-N 172.130 2.066 0 1 AEAF CCCC=CCOC(=O)CC 2356285770 LPWKTEHEFDVAQS-UHFFFAOYSA-N 156.225 2.296 0 1 AEAF CC1=CCO[C@]12C=CC(C)(C)O2 14822438 GZMRUYPUKPHWRG-JTQLQIEISA-N 166.220 2.024 0 1 AEAF C[C@H]1CC(=O)O[C@H]2CCCC[C@@H]12 29473556 PHDWRQDDGOBESM-CIUDSAMLSA-N 168.236 2.128 0 1 AEAF C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC[C@@]3(C)O1)C2 2356367467 DONNIARQHDCULT-PREPNJAASA-N 196.290 2.105 0 1 AEAF COc1ccc2c(c1)[C@H]1C[C@H]1C2 28012930 MJOXDKLZMFGMDU-SCZZXKLOSA-N 160.216 2.355 0 1 AEAF C1CC23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3N1 102172205 AJLVLCGTEKKIFS-GRGSRKJBSA-N 177.291 2.175 0 1 AEAF CCCOC(=O)C=Cc1ccco1 2356674723 RRFBKGHLBNBFGL-UHFFFAOYSA-N 180.203 2.246 0 1 AEAF Cc1ccc2c(c1)[C@H]1CNC[C@H]1[C@H]2C 36270575 FXFVLTAAVCUFQB-TVYUQYBPSA-N 187.286 2.415 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CC(=O)O 100781119 LDSSHHGVKDZTIX-KNJRGMJKSA-N 180.247 2.143 0 1 AEAF endogenous,in-man COc1ccc(Nn2cccc2)cc1 28758021 YQRSEYWXEWBLPU-UHFFFAOYSA-N 188.230 2.372 0 1 AEAF NC12CC3C[C@@H](CC[C@H](C3)C1)C2 102987762 SINUXCPIEIBUPX-NKVNRFPTSA-N 165.280 2.304 0 1 AEAF CC1=CC=C[C@](C)(O)CC=C1 2356433995 AQTPUXMQWKOGLL-JTQLQIEISA-N 150.221 2.200 0 1 AEAF FC1(F)CC[C@@]1(F)Br 3650365 CZTBGGOKBXSYED-VKHMYHEASA-N 188.974 2.476 0 1 AEAF C=C/C(C)=C/C=C/C(C)(C)O 33840108 HYBLHNGOEIJQDA-CDJQDVQCSA-N 152.237 2.446 0 1 AEAF biogenic,in-vitro C[C@@H]1CCC[C@@]2(CCCCO2)O1 169633680 SXANEOXSBPWLFG-NXEZZACHSA-N 170.252 2.472 0 1 AEAF N[C]1SC=CN1Cc1ccccc1 2356870004 KHDLHGZXVOORSX-UHFFFAOYSA-N 191.279 2.112 0 1 AEAF C[C@H]1CC[C@H]2[C@H]1CN(C)C[C@@H]2C 14710294 HGTMGCDIPYGVKA-MMWGEVLESA-N 167.296 2.230 0 1 AEAF N[C@@H](N=O)[C@@H]1CCCc2ccccc21 957756873 WSZMWCRLDQDQFF-MNOVXSKESA-N 190.246 2.158 0 1 AEAF CC1=CC[C@](O)(C2CC2)CC1 13429400 FTEUSHRMTWTVTP-SNVBAGLBSA-N 152.237 2.258 0 1 AEAF endogenous,in-man CCN(C)CCc1cncc(Cl)c1 28524726 XOZJOBNIXYZTMA-UHFFFAOYSA-N 198.697 2.229 0 1 AEAF CC(C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C 14724170 HTAYHYIXWTXAKV-DJLDLDEBSA-N 170.252 2.230 0 1 AEAF CN1CCC2=C(Cc3ccccc32)C1 26292980 BPGPBEYOYLIMCC-UHFFFAOYSA-N 185.270 2.332 0 1 AEAF biogenic,in-vitro CCN(C)[C@H]1CCCc2ccncc21 27181122 GPCVUHGDQJVKPL-LBPRGKRZSA-N 190.290 2.411 0 1 AEAF CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2N=O 169686979 OHTBPIVOBIZLPC-BRDIYROLSA-N 181.235 2.147 0 1 AEAF Fc1cccnc1-c1ncccc1F 222588463 VDBDVWGBFHUTQX-UHFFFAOYSA-N 192.168 2.422 0 1 AEAF CC1=C2CN(C)C[C@@H](C)[C@@H]2CC1 2356440697 LYLJJPBJTDCXTN-ZJUUUORDSA-N 165.280 2.294 0 1 AEAF Cl/C=C1\NCCc2ccccc21 957584885 NBYBFACEKDTIBX-YFHOEESVSA-N 179.650 2.370 0 1 AEAF C[C@@H]1C(O)=C(O)c2ccccc2N1O 5890404 IGXAUNSZMVQABP-ZCFIWIBFSA-N 193.202 2.069 0 1 AEAF CCC=CC[C@H]1CC=CC(=O)O1 2356656468 VYPONAGZHAJHGT-VIFPVBQESA-N 166.220 2.214 0 1 AEAF CC=C(C)c1cc(O)c(C)c(=O)o1 2356424334 OBAWNXJOHPSFMJ-UHFFFAOYSA-N 180.203 2.077 0 1 AEAF C[C@H](CN(C)N=O)c1ccccc1 27868018 UJFBWVNAXRDVQS-SECBINFHSA-N 178.235 2.403 0 1 AEAF CC1(C)Oc2ccc(O)cc2C=C1O 2356795525 MDSPTOPRUZBQMT-UHFFFAOYSA-N 192.214 2.462 0 1 AEAF OC12CC[C@@H]3CC1C[C@H](CC2)C3 12409439 ZVLOIKMKZOQCIR-IXBNRNDTSA-N 166.264 2.338 0 1 AEAF Cc1cccnc1C1=CCN(C)CC1 36237986 PBTQEIWIXICWQO-UHFFFAOYSA-N 188.274 2.109 0 1 AEAF CCCCCN1C=CN(C)C1=CN=O 1857742582 HDDTYXISEOQJOY-UHFFFAOYSA-N 195.266 2.461 0 1 AEAF C/C(=C\[C@H]1C[C@@H]1N)c1ccccc1 1911581291 PSRWGFCUKGCJPM-JONLBCGYSA-N 173.259 2.437 0 1 AEAF CC1(C)Cc2ccc(F)cc2C=[N+]1[O-] 34502798 GNXTXAMJORBROM-UHFFFAOYSA-N 193.221 2.090 0 1 AEAF CC[n+]1ccc(-c2ccncc2)cc1 49036585 UUEAPRWEWBZAJQ-UHFFFAOYSA-N 185.250 2.056 0 1 AEAF On1c(C(F)(F)F)cccc1=S 299836025 XWQCBTALIGDQAJ-UHFFFAOYSA-N 195.165 2.474 0 1 AEAF CCCc1nc(CC)c(C)o1 32151477 NUKWARDPXKRLRG-UHFFFAOYSA-N 153.225 2.498 0 1 AEAF endogenous,in-man O=N[C@H](C(=O)O)c1ccc(Cl)cc1 957605609 IMYGKBXQSKXHEA-ZETCQYMHSA-N 199.593 2.232 0 1 AEAF NC[C@@]12CC[C@H]3C[C@@H](C[C@@H]3C1)C2 147637690 RJIRTFWCWLPHDK-UKKRHICBSA-N 165.280 2.162 0 1 AEAF CCOCC=CC(C)C 2356331388 XLTXOKDODGBUDF-UHFFFAOYSA-N 128.215 2.235 0 1 AEAF CCC=CCCCC(=O)OC 2356753968 TUHAYWWWVLJJJM-UHFFFAOYSA-N 156.225 2.296 0 1 AEAF C[C@H]1C=C[C@H]2C[C@@H]1OC2(C)C 15169532 OVUFWOJDFGZYRB-CIUDSAMLSA-N 152.237 2.376 0 1 AEAF endogenous,in-man O=C(O)[C@H]1C=CC(C(F)(F)F)=CC1 26261257 DOHMWHZJQPFIJP-YFKPBYRVSA-N 192.136 2.136 0 1 AEAF CNC/C=C/[C@@H](CC(C)C)C(C)=O 96178206 QFGHTVISITVCAI-QRGHLMKCSA-N 183.295 2.013 0 1 AEAF CC=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356798453 PHPFGBLSTXDZQH-WDEREUQCSA-N 196.290 2.031 0 1 AEAF C[C@@]12C[C@H](N)[C@H]3[C@@H](CCC[C@@]3(C)O1)C2 2356778500 WTLHEICQNIZLIE-PREPNJAASA-N 195.306 2.071 0 1 AEAF CC/C=C/C=C/[C@@H]1CCC(=O)O1 26670899 XAUCNYCXHYKSAB-UVFZJDOJSA-N 166.220 2.214 0 1 AEAF CN1[C@H]2CCc3ccncc3[C@H]1CC2 169365613 AKIHOESVDZLTDO-CMPLNLGQSA-N 188.274 2.163 0 1 AEAF C/C=C(\C)c1cc(O)c(C)c(=O)o1 199252326 OBAWNXJOHPSFMJ-GQCTYLIASA-N 180.203 2.077 0 1 AEAF C1=CC2=CC=CC3=NC=NC(=C1)C23 38792124 PQHUBOXHFILTPO-UHFFFAOYSA-N 168.199 2.035 0 1 AEAF in-vitro CC(C)[C@@H]1C=C[C@H](C)[C@H](O)C1 2356654699 HHDDWVZSUIVNQG-IVZWLZJFSA-N 154.253 2.216 0 1 AEAF C/C=C1\OC(=O)c2ccc(OC)cc21 96284713 OYYFKLSXFXNCHG-KMKOMSMNSA-N 190.198 2.226 0 1 AEAF CC=CC=Cc1cc(O)c(C)c(=O)o1 2356546220 DKFDHEIJBWLTAO-UHFFFAOYSA-N 192.214 2.243 0 1 AEAF C1=C(c2ccco2)CC[N+](C2CC2)=C1 27198209 FJJZNWYXYKVNDA-UHFFFAOYSA-N 188.250 2.312 0 1 AEAF On1ccc(C(F)(F)F)cc1=S 139648072 LFJNCYOAHJYDNR-UHFFFAOYSA-N 195.165 2.474 0 1 AEAF in-vitro CO[C@@H]1C=CN(C)c2ccccc21 238781289 QQMBFGYBYKOTIG-LLVKDONJSA-N 175.231 2.338 0 1 AEAF NC12C[C@@H]3C[C@@H](C1)CC(Cl)(C3)C2 100084096 SPJODTPXLKRPMD-LGUIWLBCSA-N 185.698 2.275 0 1 AEAF CC1=C(O)C[C@@H](CC(=O)O)C1(C)C 100087640 URJCZGFYOSRITQ-ZETCQYMHSA-N 184.235 2.339 0 1 AEAF in-vitro C[C@H]1[C@@H]2C[C@@H](C[C@@H]2N)C1(C)C 17221099 CICOIBJGJSLCEM-JBDRJPRFSA-N 153.269 2.016 0 1 AEAF C[C]1C=CC2=C(C)N(C)C=CN12 2356831942 CTERLVGXZNSWDG-UHFFFAOYSA-N 161.228 2.058 0 1 AEAF CC(=O)CCC(=CC(=O)O)C(C)C 2356478147 USIRNZCLLFKXAN-UHFFFAOYSA-N 184.235 2.023 0 1 AEAF CCC1=C2C=C[CH]N2C=CN1C 2356867198 AXXWWQYDXBGRBW-UHFFFAOYSA-N 161.228 2.058 0 1 AEAF CN(C)C12C[C@@H]3CC1C[C@H](C3)C2 101558302 POBDSMIPPBGGAG-SAAXCQNUSA-N 165.280 2.127 0 1 AEAF Oc1oc2ccccc2c2nncc1-2 104109613 QUUNOQZDONUSDA-UHFFFAOYSA-N 186.170 2.033 0 1 AEAF C/C=C/C[C@H]1CCCCC(N)=N1 26578969 JYALIDLLQJSBKD-HPOULIHZSA-N 166.268 2.252 0 1 AEAF in-vivo CC(C)=CCCC(C)=CCNCCN 1911586839 JCIITWXLJRJGNM-UHFFFAOYSA-N 196.338 2.227 0 1 AEAF Cc1nccc2c1[C@@H]1CC[C@H](CC2)N1 27560000 LCYJRWZUNGLGJL-QWRGUYRKSA-N 188.274 2.129 0 1 AEAF Cc1nccc2[nH]c(CC3CC3)nc12 587959008 KJEJFABAZQCCLA-UHFFFAOYSA-N 187.246 2.219 0 1 AEAF Cc1cc2c(cn1)[C@@H]1CC[C@H](CC2)N1 28137222 DKDFRCLRYPEFNF-JQWIXIFHSA-N 188.274 2.129 0 1 AEAF CCn1c(O)cc2ccccc21 153771345 DNEAIJBQFZFHAA-UHFFFAOYSA-N 161.204 2.367 0 1 AEAF OC1=CN[CH]C(Cc2ccccc2)=C1 2356862778 OVQANYXSLDBHHF-UHFFFAOYSA-N 186.234 2.320 0 1 AEAF C[C@@]12C=C[C@H](O1)[C@H]1CCCC[C@H]2C1=O 103173573 HKISZZKQTZESIV-WDCWCFNPSA-N 192.258 2.089 0 1 AEAF CC/[O+]=c1\cccc2ssnc1-2 17188027 BINQOSAUNRDBGL-UHFFFAOYSA-N 198.292 2.225 0 1 AEAF CNCC12C[C@@H]3CC1C[C@@H](C3)C2 40393553 AUQHHONRNXPYQM-IXBNRNDTSA-N 165.280 2.032 0 1 AEAF C[C@]12C[C@@H]3CCC[C@@](C)(O1)[C@H]3[C@H](N)C2 2356778501 WTLHEICQNIZLIE-VSSNEEPJSA-N 195.306 2.071 0 1 AEAF O[C@@]12CCC[C@H]3C[C@@H](CC[C@H]31)C2 257157581 SVEULPCBDTWNMG-LMLFDSFASA-N 166.264 2.338 0 1 AEAF c1ccc(-n2cc3cnccc3n2)cc1 1857650492 TXHQFDZTZQTWIY-UHFFFAOYSA-N 195.225 2.421 0 1 AEAF C[C@]1(O)CCC[C@@]2(C)CCCC[C@]12O 2356797279 NTOBCKPDGBVEEI-GRYCIOLGSA-N 198.306 2.233 0 1 AEAF CCCC/C=C\[C@@H]1CCC(=O)O1 14438752 PMHUBJASDAOHML-SSJHQANKSA-N 168.236 2.438 0 1 AEAF Oc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1 146200200 YBSIIWUTXMMWKC-MVWJERBFSA-N 189.258 2.000 0 1 AEAF C=CC=C[C@H]1CC(=CCC)C(=O)O1 2356572558 FLPXJQDIMZROKJ-JTQLQIEISA-N 178.231 2.381 0 1 AEAF CC1=C[C@H]2CO[C@@H](C)[C@@H]2CC1 100829374 DBDSRLQPJKTGQF-GUBZILKMSA-N 152.237 2.378 0 1 AEAF endogenous,in-man CC(C)C1=NC(=O)N[C@@H]2CCCC[C@@H]12 169693077 WCZITTKFVDXOOS-RKDXNWHRSA-N 194.278 2.365 0 1 AEAF O=C(CF)c1cnn(C2CCCC2)c1 473113327 IUCANLAVDXMGCM-UHFFFAOYSA-N 196.225 2.150 0 1 AEAF O=C1C=CC[C@H](c2ccsc2)O1 72122753 AIMSGHNYZJZZIV-MRVPVSSYSA-N 180.228 2.292 0 1 AEAF C/C1=C\COC(=O)C/C=C/CC1 169622438 YUVPWZLAEQGNKX-HBTKVFPESA-N 166.220 2.216 0 1 AEAF O=C(OC1=CCCCC1)C1CC1 13836339 CWVLZBMJRVSYDH-UHFFFAOYSA-N 166.220 2.398 0 1 AEAF CCCCCn1sccc1=O 39372257 LVKLRHZXNQDZQP-UHFFFAOYSA-N 171.265 2.100 0 1 AEAF O=C1CCCCCCCCO1 5133751 FTXUQEKXCJSWMO-UHFFFAOYSA-N 156.225 2.274 0 1 AEAF N[C@H]1C[C@@H]1C1=Cc2ccccc2CC1 1911574038 JJFASEIFAJKUDF-OLZOCXBDSA-N 185.270 2.363 0 1 AEAF N[C@@H](N=O)c1c[nH]c2ccc(F)cc12 957650932 JEIDMDKQFSQCTI-VIFPVBQESA-N 193.181 2.031 0 1 AEAF COC(=O)C[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C 2356499191 XHLUAYAQQYWTRB-OZISPCTCSA-N 194.274 2.232 0 1 AEAF CCC=CSC 2356322043 QOKMHYUWJKXWOV-UHFFFAOYSA-N 102.202 2.273 0 1 AEAF CC(C)(C)C1=C(O)C=C[CH]N1 2356850787 GGQMOEMLGDMLAU-UHFFFAOYSA-N 152.217 2.123 0 1 AEAF C=C/C(C)=C/[C@]1(C)SC(=O)CC1=O 169728220 PQQVKJDXGRPECL-FGEFZZPRSA-N 196.271 2.110 0 1 AEAF C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N 1911583746 RQFOXSGEDMXTCU-MJEUXHFXSA-N 173.259 2.437 0 1 AEAF Cc1ccc(C2=C[C@@H](C)OC2=O)cc1 3654513 CFKFIQRGLCDNGV-SECBINFHSA-N 188.226 2.324 0 1 AEAF CCc1c(O)[nH]c2cc(N)ccc12 957950258 ZUDDJRSRPUJKDT-UHFFFAOYSA-N 176.219 2.018 0 1 AEAF CCC=C[C@@H]1CO[C@H](O)[C@@H]1C=CCC 2356488081 YQCIQLSDZYWMKI-UTUOFQBUSA-N 196.290 2.500 0 1 AEAF O=C(O)[C@]12C=C[C@H](C1)c1ccccc12 1630594 MDCSRCMVAGQWEU-PRHODGIISA-N 186.210 2.066 0 1 AEAF CC(C)CCN1N=NC(=O)[C@H]1C(C)C 1772628946 PKFYWYNLTWGPDH-SECBINFHSA-N 197.282 2.267 0 1 AEAF CC=C[C@@H]1CC=C(O)[C@H](OC)C1 2356332245 BJPPNLTVMMVDBB-PSASIEDQSA-N 168.236 2.429 0 1 AEAF CC(C)[C@H]1[C@@H]2CC[C@H](C2)[C@H]1N 117037698 SHXVJSFOJHMEEQ-DOLQZWNJSA-N 153.269 2.016 0 1 AEAF CC/C=C/C=C\C=C/C[C@H](O)[C@H](C)N 238783662 NFAYIQFRHQAKNI-PLHXWCHNSA-N 195.306 2.163 0 1 AEAF N[C@]12CC[C@H](C1)c1ccccc1C2 27548526 RJYNOKWEWYOLOX-PWSUYJOCSA-N 173.259 2.208 0 1 AEAF Fc1ccc2c(c1)C[C@@H]1CNC[C@H]2C1 28477095 PSHDKMKDEJGTHJ-WCBMZHEXSA-N 191.249 2.075 0 1 AEAF C1C2C[C@H]3C[C@H]1CC1(CNC[C@H]21)C3 102174283 RUOQMXLPXAWPBS-HBUVQDDESA-N 177.291 2.032 0 1 AEAF COc1c(C)c(C(C)C)oc(=O)c1C 238759170 YVMJSXQLTLADGF-UHFFFAOYSA-N 196.246 2.389 0 1 AEAF N[C@@H]1C[C@@H]1C1=Cc2ccccc2CC1 1911574036 JJFASEIFAJKUDF-CHWSQXEVSA-N 185.270 2.363 0 1 AEAF CC(C)[C@@H]1[C@@H](N)[C@@H]2CC[C@@H]1C2 117037693 SHXVJSFOJHMEEQ-IMSYWVGJSA-N 153.269 2.016 0 1 AEAF O=N/C=C1/C=Cc2cccc(O)c2N1 100475061 LSIFMRZVDIHAFE-VURMDHGXSA-N 188.186 2.439 0 3 AEAF CC1(C)[C@H]2CCC(=O)[C@@H]1CC2 1636253 ZTPJXJZOJZGKFX-SFYZADRCSA-N 152.237 2.402 0 1 AEAF CC(=N)Nc1ccc([C@H](C)O)cc1 26720436 ALZFRPQSFHKXEC-ZETCQYMHSA-N 178.235 2.149 0 1 AEAF CC(C)=CC[C@@]1(O)OCC=C1C 13461807 MTDYTTVKGSRFCY-SNVBAGLBSA-N 168.236 2.008 0 1 AEAF CC1=CCC[C@@H](C)O1 220669259 AABFYPPWZWUMPE-SSDOTTSWSA-N 112.172 2.089 0 1 AEAF Cc1cccc2[nH]cc([C@H](N)N=O)c12 957946641 MFJKSKAJUDRWRT-SNVBAGLBSA-N 189.218 2.200 0 1 AEAF CC[C@@H]1O[C@@](C)(CC)O[C@@H]1C 2356345917 DYKULMLBPARQTH-VGMNWLOBSA-N 158.241 2.327 0 1 AEAF CCCCc1ccc(C(=O)OC)nc1 13380578 QHFSYCQAXCWCQO-UHFFFAOYSA-N 193.246 2.211 0 1 AEAF CC(C)Cc1ccc2c(c1)OC(=O)C2 29248684 YFGWBKSLEUGFCY-UHFFFAOYSA-N 190.242 2.347 0 1 AEAF CC1(C)[C@@H]2C=C[C@@H]1C(=O)CC2 102922580 MVYDKCGYCKAJTG-HTQZYQBOSA-N 150.221 2.178 0 1 AEAF O=C1CN(c2ccccc2Cl)N=N1 1772619805 FAFRWWUCOHKTLH-UHFFFAOYSA-N 195.609 2.054 0 1 AEAF C[C@@H]1C[C@H](O)C[C@@]2(C)CCCC[C@@]12O 2356797946 OQIGNCVFNGJBAL-WRWGMCAJSA-N 198.306 2.089 0 1 AEAF CC[C@]1(C)CC(C)(C)OC1=O 13821462 UVAMXWZRQMXPLC-SECBINFHSA-N 156.225 2.128 0 1 AEAF CCCCC=CCOC(C)=O 2356454911 AWCPMVVOGVEPRC-UHFFFAOYSA-N 156.225 2.296 0 1 AEAF O=C1OCCC[C@H]1Cc1ccccc1 26576061 DXIRQOVFAJNOLL-NSHDSACASA-N 190.242 2.182 0 1 AEAF CC1=[N+](C)CCc2c1[nH]c1ccccc21 29413686 YENZKWVJZZSALP-UHFFFAOYSA-O 199.277 2.175 0 1 AEAF CCOC=C1C(=O)Nc2ccccc21 2356539597 STEUNSPXNLJHFU-UHFFFAOYSA-N 189.214 2.016 0 1 AEAF C[n+]1ccc(-c2ccc(F)cc2)cc1 6068507 KIQHQCLNLPKANC-UHFFFAOYSA-N 188.225 2.317 0 1 AEAF CN(C)CC12C[C@@H]3CC1C[C@@H](C3)C2 40862463 PFIZRXQWKPZEFT-ZYANWLCNSA-N 179.307 2.374 0 1 AEAF O=C1CCC(=O)n2ccc3cccc1c32 1857650712 GHNSZXHEYCDZEF-UHFFFAOYSA-N 199.209 2.258 0 1 AEAF OC12CC[C@@H]3CC1C[C@@H](CC2)C3 104066090 ZVLOIKMKZOQCIR-SAAXCQNUSA-N 166.264 2.338 0 1 AEAF CC=CC=CC=CC(=O)OCC 2356764668 ASAFWGADVGGPDB-UHFFFAOYSA-N 166.220 2.238 0 1 AEAF CCCC(=O)O[C@@H]1C[C@@H]2C=CC[C@@H]21 27106358 WRRCQTJDYJDXBF-LPEHRKFASA-N 180.247 2.294 0 1 AEAF CC(C)(C)[C@@H]1CCc2nncnc2C1 169318570 MVCRKXYDLLJXRK-MRVPVSSYSA-N 191.278 2.023 0 1 AEAF CC(=CCO)CCC1=NCCCC1 2356732577 JGRYDXIBHZEILU-UHFFFAOYSA-N 181.279 2.330 0 1 AEAF O=C1Cc2ccccc2CS1 39407719 LVTCUEJYCFOIFM-UHFFFAOYSA-N 164.229 2.003 0 1 AEAF CC1=CCC2CC1C2 95914404 QCUHBQNMDIALCC-UHFFFAOYSA-N 108.184 2.363 0 1 AEAF biogenic,in-vitro N[C@H]1C[C@@H]2CC[C@@H]1c1ccccc12 100692736 KEDDYAZGOUYPKC-AXTRIDKLSA-N 173.259 2.379 0 1 AEAF C(=C/c1ccccc1)\C1=NCCO1 113536972 NDAJRGYVXNVVNP-VOTSOKGWSA-N 173.215 2.129 0 1 AEAF COCC=Cc1ccc2c(c1)OCO2 2356652667 LQMIARGWLNDOPD-UHFFFAOYSA-N 192.214 2.075 0 1 AEAF CC1=NC(C)(C)C[C@@H]2CC[C@H](O)[C@@H]12 105065461 VYWRHLTWKXDAGS-GUBZILKMSA-N 181.279 2.017 0 3 AEAF C/C=C\c1ccc(OC=O)c(OC)c1 14589768 QUUXIMKMPYPPDM-ARJAWSKDSA-N 192.214 2.264 0 1 AEAF endogenous,in-man CC[C@@H](O)CCCC=COC(C)=O 2356373955 LAIQLGXTNQBRJD-SNVBAGLBSA-N 186.251 2.004 0 1 AEAF CC(C)[C@]12C[C@H]1C[C@@](C)(O)C2 2356768082 JVDTZLWHRXAYQA-OPRDCNLKSA-N 154.253 2.194 0 1 AEAF C[C@@H]1C=C(c2cccc(F)c2)C(=O)O1 3654476 AONASYICILLSIT-SSDOTTSWSA-N 192.189 2.154 0 1 AEAF CC(C)=C/C=C1/CS(=O)(=O)C=C1C 5847118 JIIDWIDUTXVHBY-YHYXMXQVSA-N 198.287 2.211 0 1 AEAF NC[C@@]12CCC[C@H]1[C@H]1CC[C@@H]2C1 4811536 ARWZOMADXPOLDP-ZRUFSTJUSA-N 165.280 2.162 0 1 AEAF C[C@@H]1CC(=O)O[C@H]2CCCC[C@H]21 29473551 PHDWRQDDGOBESM-VGMNWLOBSA-N 168.236 2.128 0 1 AEAF N[C@H]1[C@@H]2CC[C@@H]1c1ccccc1C2 100698596 GDDWBLFOFAOCHQ-JLLWLGSASA-N 173.259 2.064 0 1 AEAF FC(F)OCCc1ccccc1 203989349 OBKHGLDNQOBLEA-UHFFFAOYSA-N 172.174 2.468 0 1 AEAF CC1=COC(=O)C2=C(C)CC[C@H]12 238779425 HOEVDNBLHKNVMQ-MRVPVSSYSA-N 164.204 2.174 0 1 AEAF N[C@@H](N=O)c1cccc(Cl)c1 957599318 SZDAJFZKWVYUSC-ZETCQYMHSA-N 170.599 2.064 0 1 AEAF O=C1C[C@@H](C2CC2)Nc2ccccc21 1857764281 CRSFEPBKIFNTSJ-NSHDSACASA-N 187.242 2.464 0 1 AEAF OCc1ccc(C=C2C=NCCC2)o1 2356285687 HKIPZBSQJPFABU-UHFFFAOYSA-N 191.230 2.020 0 1 AEAF CC=CC1=NCCCC1 2356522781 SOEACRLLVZHBKW-UHFFFAOYSA-N 123.199 2.187 0 1 AEAF CCC[C@@H](C)n1cc(C(=O)CF)cn1 473112820 GKQNVTASUWRGSK-MRVPVSSYSA-N 198.241 2.396 0 1 AEAF COC=Cc1ccc(OC)c(OC)c1 2356539771 ZRQLVVDHVBUPEZ-UHFFFAOYSA-N 194.230 2.321 0 1 AEAF CC1=CC=C[C@H](C(C)(C)O)C1 34294738 QLAFROZJSPDEIM-VIFPVBQESA-N 152.237 2.280 0 1 AEAF biogenic,in-vitro CC[C@H](C)Cc1cncc(C)n1 205319110 FWJJZVQIPKYWFG-QMMMGPOBSA-N 164.252 2.374 0 1 AEAF Cc1c2[nH]c3ccccc3c2cc[n+]1C 2509993 WURQJRLLMSPUST-UHFFFAOYSA-O 197.261 2.454 0 1 AEAF Cc1cc(C)cc(OC(=O)N(C)C)c1 103181894 FWDSPHYPDFOEMZ-UHFFFAOYSA-N 193.246 2.364 0 1 AEAF COc1ccc(C(C)=O)cc1C(C)=O 13437423 LVKSLMSXJWGOIO-UHFFFAOYSA-N 192.214 2.100 0 1 AEAF N[C@H]1[C@H]2CC[C@@H]1c1ccccc1C2 26285067 GDDWBLFOFAOCHQ-WCQGTBRESA-N 173.259 2.064 0 1 AEAF O=C1C=CC[C@@H](c2ccsc2)O1 72122752 AIMSGHNYZJZZIV-QMMMGPOBSA-N 180.228 2.292 0 1 AEAF NC[C@@H]1C[C@@]1(F)c1cccc(Cl)c1 1857596750 KDTSRVRXBUKNBY-WCBMZHEXSA-N 199.656 2.483 0 1 AEAF C[C@H]1CC[C@@]2(CCCCO2)O1 14591109 JQEFEBJVAHPKHX-DTWKUNHWSA-N 156.225 2.082 0 1 AEAF C/C=C/c1ccc(O)cc1O 14680011 YUNQCBQEPWAQCZ-NSCUHMNNSA-N 150.177 2.131 0 1 AEAF C[C@@]12CC[C@@H]3C[C@@H]1OC(=O)C[C@]32C 473119364 AUUSIDBKHIJKHS-JZSSXWJLSA-N 180.247 2.128 0 1 AEAF Cc1nnc(C2CC2)n1-c1ccccc1 584905100 NNSGFXSZQIRXDG-UHFFFAOYSA-N 199.257 2.453 0 1 AEAF in-vitro Nc1cc2c(cn1)Cc1ccccc1-2 40379063 GYYPVLDBDUUKBB-UHFFFAOYSA-N 182.226 2.235 0 1 AEAF c1ccc2c(c1)CCCc1ncnnc1-2 169318589 ISPYYORSZWFFHP-UHFFFAOYSA-N 197.241 2.027 0 1 AEAF CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2N=O 169686975 OHTBPIVOBIZLPC-XSSZXYGBSA-N 181.235 2.147 0 1 AEAF Cc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1 101027919 LPKHNHHBGJUJHL-UWVGGRQHSA-N 173.259 2.169 0 1 AEAF CCC[C@H](C)n1cc(C(=O)CF)cn1 473112837 GKQNVTASUWRGSK-QMMMGPOBSA-N 198.241 2.396 0 1 AEAF CC[C@@H]1C(=O)N=NN1CCC(C)C 1772652520 VOUSRKMRHBIYIX-MRVPVSSYSA-N 183.255 2.021 0 1 AEAF CC=CC=CCCC(C)=O 2356788207 WNYUTPYDOXWTEC-UHFFFAOYSA-N 138.210 2.488 0 1 AEAF N[C@H](N=O)C12CC3CC(CC(C3)C1)C2 957756842 UNMPGYDXHYYRBZ-IYGUQASQSA-N 194.278 2.254 0 1 AEAF Cc1ccc2c(c1O)CO[C@H](C)C2 2356334345 DUCHRZYTOZUUJA-MRVPVSSYSA-N 178.231 2.162 0 1 AEAF c1ccc(-c2cnn3ncccc23)cc1 1857592102 HIGDCJICHOIKNF-UHFFFAOYSA-N 195.225 2.396 0 1 AEAF CO[C@H]1C=CN(C)c2ccccc21 2356677473 QQMBFGYBYKOTIG-NSHDSACASA-N 175.231 2.338 0 1 AEAF O=C(O)/C(O)=C\C=C/c1ccccc1 100661416 GLWRMTREQIBSCI-WIXOJMCHSA-N 190.198 2.226 0 1 AEAF Cc1cccc([C@@]2(F)C[C@@H]2CN)c1 1857612947 YSOJKBNCDZNLMA-MNOVXSKESA-N 179.238 2.138 0 1 AEAF Cc1ccc(C2=NCCC2)o1 95620548 FCHSRBDFHOMGQE-UHFFFAOYSA-N 149.193 2.171 0 1 AEAF endogenous,in-man Fc1cnc2[nH]c(CC3CC3)nc2c1 587958964 IWNSYELKBMSTSP-UHFFFAOYSA-N 191.209 2.050 0 1 AEAF CC=C[C@@H]1CC=C(O)[C@@H](OC)C1 2356332246 BJPPNLTVMMVDBB-SCZZXKLOSA-N 168.236 2.429 0 1 AEAF CC(C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C 34075788 HTAYHYIXWTXAKV-VGMNWLOBSA-N 170.252 2.230 0 1 AEAF CCC1=C(C)NC2=C(CCC2)[C]1N 2356825168 XOUDLHZVIZXXHX-UHFFFAOYSA-N 177.271 2.202 0 1 AEAF CCC=CSO 2356841280 NGMITSIERXESJI-UHFFFAOYSA-N 104.174 2.116 0 1 AEAF C[C@@H]1C=CC=CS1 32164885 OYDIECGUBNPZFY-ZCFIWIBFSA-N 112.197 2.192 0 1 AEAF CCCc1nc(C)oc1CC 32166951 UXLXRNTXKGMQEG-UHFFFAOYSA-N 153.225 2.498 0 1 AEAF endogenous,in-man CC=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356798452 PHPFGBLSTXDZQH-QWRGUYRKSA-N 196.290 2.031 0 1 AEAF C1=Cc2ncnc3cccc(c23)C1 38792126 NDDROGCLHGDYSN-UHFFFAOYSA-N 168.199 2.199 0 1 AEAF in-vitro CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCO 100781108 KIIXOVVGHFZKMM-PETCMJGMSA-N 166.264 2.051 0 1 AEAF endogenous,in-man CC(=O)[C@@H](CC(=O)O)CC(C)(C)C 26964733 ZYZCRFLNOUQASU-QMMMGPOBSA-N 186.251 2.103 0 1 AEAF C/C=C\C1=C(C/C=C/C)COC1=O 238788977 NPBJHCVHBJXIDJ-UZNMPDEFSA-N 178.231 2.382 0 1 AEAF CC1=C[C@@]2(C[C@H](C)CCO2)OC1 38995854 RJWXIIKENXFEDG-PSASIEDQSA-N 168.236 2.106 0 1 AEAF CC=Cc1cc2c(cc1OC)OCO2 2356425584 OTRFVHWXENKCEG-UHFFFAOYSA-N 192.214 2.457 0 1 AEAF CCc1ccc2c(ccc3nccn32)n1 40979481 XVPQJLLIVJYKNB-UHFFFAOYSA-N 197.241 2.445 0 1 AEAF Cc1ccc2c([C@@H](N)N=O)c[nH]c2c1 957946646 SMRFHISIRWFHBT-JTQLQIEISA-N 189.218 2.200 0 1 AEAF CC(=O)c1c(C)c(C)n2c1CCC2 95620539 BJTRWJSVQKOMJY-UHFFFAOYSA-N 177.247 2.254 0 1 AEAF endogenous,in-man N[C@H]1C[C@H]1/C=C\c1ccccc1 1911571550 TZMYYZQXSJIVJU-UQRGBAIESA-N 159.232 2.047 0 1 AEAF C[C@H]1CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]12 28824370 LQFVMWPLGXYRDG-XFWSIPNHSA-N 182.263 2.374 0 1 AEAF c1ccc(-c2cc3n(n2)CCCC3)nc1 96911181 VZUWVCBPCUTREK-UHFFFAOYSA-N 199.257 2.281 0 1 AEAF CC=CC1=C(C=CCC)COC1=O 2356604954 LUTAEYHZVSOFCK-UHFFFAOYSA-N 178.231 2.382 0 1 AEAF CC[C@H](C)c1cccc(O)c(=O)c1 96913639 QSELYFLDJMFIRZ-QMMMGPOBSA-N 178.231 2.266 0 1 AEAF CCC=CC[C@@H]1CCC(=O)O1 2356625921 FPWNJNJVLBJJSN-MRVPVSSYSA-N 154.209 2.048 0 1 AEAF CC(=O)c1cc2cc(CO)ccc2o1 72284355 PWKOAVVRTWJUOY-UHFFFAOYSA-N 190.198 2.128 0 1 AEAF CC[C@](C)(O)CCOP=P 78937687 QGZAHEYJZLWZDX-LURJTMIESA-N 180.124 2.473 0 1 AEAF in-vitro Fc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cc1 3812164 GXRHSMGIBFOLIQ-UTUOFQBUSA-N 191.249 2.434 0 1 AEAF Cc1[nH]c2ccccc2c1[C@@H](N)N=O 957950255 YZKCETKLQLHZSV-JTQLQIEISA-N 189.218 2.200 0 1 AEAF CC/C=C(\O)CC 100225431 ZDBZGZFXYIWLTQ-WAYWQWQTSA-N 100.161 2.248 0 1 AEAF C[C@@H](N)C12C[C@H]3CC1C[C@@H](C3)C2 101414908 FXHSVMUTRZPZBF-BEKAPZJXSA-N 165.280 2.160 0 1 AEAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@@H]21 100049303 BJLRAKFWOUAROE-KKJSVHSVSA-N 192.258 2.150 0 1 AEAF Cc1c(C(C)C)oc(=O)c(C)c1O 14485620 GMJLJXNLVMISOW-UHFFFAOYSA-N 182.219 2.086 0 1 AEAF C[C@H]1C=C[C@H]2C[C@H]1OC2(C)C 257507465 OVUFWOJDFGZYRB-XHNCKOQMSA-N 152.237 2.376 0 1 AEAF endogenous,in-man CCc1ccc(C2=NCCO2)cc1 114351038 KMWZCMUULSFFBR-UHFFFAOYSA-N 175.231 2.026 0 1 AEAF CC1=C[C@@H]2CO[C@H](C)[C@@H]2CC1 95620678 DBDSRLQPJKTGQF-BBBLOLIVSA-N 152.237 2.378 0 1 AEAF endogenous,in-man C[C@@]12CC3C[C@]1(C)CC3(CN)C2 40380226 WEPGXLBMDZKVHV-GGWWSXTCSA-N 165.280 2.162 0 1 AEAF C[C@@H]1C[C@H](O)C[C@@]2(C)CCCC[C@]12O 2356797943 OQIGNCVFNGJBAL-KXNHARMFSA-N 198.306 2.089 0 1 AEAF CCSc1nccnc1CC 26719694 FDIFCVWENOSOQZ-UHFFFAOYSA-N 168.265 2.151 0 1 AEAF C1=C2CCCCN2[C]2CCCCN12 2356314380 FSHVXXSVYVEBPI-UHFFFAOYSA-N 177.271 2.303 0 1 AEAF C[n+]1cccc(Nc2ccccc2)c1 66156448 GGLQLZWZNOCWDD-UHFFFAOYSA-N 185.250 2.255 0 1 AEAF CC(=O)NC[C@@]1(C)[C@H]2CCC(C)=C[C@@H]21 2356324458 JAGDLCPTTCENAK-SRVKXCTJSA-N 193.290 2.115 0 1 AEAF CN(C)C(=O)Oc1ccccc1Cl 103183528 PEMYZVIYPUNFSM-UHFFFAOYSA-N 199.637 2.400 0 1 AEAF C[C@H]1CC(N)=N[C@@H]2CCCC[C@@H]2S1 28455521 VVZAZUVZXGVDOI-YIZRAAEISA-N 198.335 2.180 0 1 AEAF CO[C@]1(C)C=Cc2cc(O)ccc2O1 45336047 DLZKKUHAZDHCSL-NSHDSACASA-N 192.214 2.160 0 1 AEAF in-vivo COC[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C 2356353524 PYFGYSJIGYOAHZ-ADEWGFFLSA-N 198.306 2.210 0 1 AEAF CCCC1=NN[C@@H](CCC)N=N1 40505514 XYUWRWCXXJTBOO-SSDOTTSWSA-N 168.244 2.282 0 1 AEAF CC(=O)NC1=CCC2=C(CC=C2)C1 95920953 KSMIDXVYBNGOED-UHFFFAOYSA-N 175.231 2.057 0 1 AEAF in-vitro CC1(C)[C@@H]2C=C[C@H]1CCC2=O 1632131 MVYDKCGYCKAJTG-JGVFFNPUSA-N 150.221 2.178 0 1 AEAF C[C@]12C[C@H](N)[C@H]3[C@H](CCC[C@@]3(C)O1)C2 85543362 WTLHEICQNIZLIE-CSYMLDBXSA-N 195.306 2.071 0 1 AEAF biogenic,in-vitro CCc1cc(C)cc2[n+]1CC=C2C 1616888 SXFWSMUNLXAAGR-UHFFFAOYSA-N 174.267 2.262 0 1 AEAF C/C=C/c1ncc(C)nc1C 33844979 NDDMVJXHROIJBV-SNAWJCMRSA-N 148.209 2.127 0 1 AEAF endogenous,in-man COc1cccc2c(=O)cc(C)oc12 196284137 RVXGAXDFQGTRMH-UHFFFAOYSA-N 190.198 2.110 0 1 AEAF CC1(C)N(O)c2ccc(F)cc2[N+]1=O 1857590645 NWZFRJAZOBJKNV-UHFFFAOYSA-N 197.189 2.181 0 1 AEAF CCP(C)(=O)CC 1613082 TWQSQPQSQXIKOD-UHFFFAOYSA-N 120.132 2.019 0 1 AEAF N=C=C1CCCCC1 238774466 NRUVPVUEUSQUQD-UHFFFAOYSA-N 109.172 2.125 0 1 AEAF C/C(=C\[C@H]1C[C@H]1N)c1ccccc1 1911581293 PSRWGFCUKGCJPM-MJEUXHFXSA-N 173.259 2.437 0 1 AEAF CCC1=C(C)[C](N)C2=C(CCC2)N1 2356825160 VDJQYTIYAASTQG-UHFFFAOYSA-N 177.271 2.202 0 1 AEAF N[C@H](N=O)[C@@H]1CCCc2ccccc21 957756872 WSZMWCRLDQDQFF-GHMZBOCLSA-N 190.246 2.158 0 1 AEAF CC1=CN2[CH]C=CC2=C(C)N1C 2356850795 OHCCPKCXKMEQEM-UHFFFAOYSA-N 161.228 2.058 0 1 AEAF CC/C(C)=C/S 100828987 JNZXLHOIKNISCY-SNAWJCMRSA-N 102.202 2.230 0 1 AEAF endogenous,in-man N[C]1C2=C(CCC2)Nc2ccccc21 2356874787 JUUBJHAGCOZAPU-UHFFFAOYSA-N 185.250 2.389 0 1 AEAF CCC=CCc1cccc(=O)o1 2356728309 FXNSMEZDQVVCOD-UHFFFAOYSA-N 164.204 2.149 0 1 AEAF C1=NN2CCC[C@@H]2[C@H]1c1ccccc1 14613522 XJHPTHQMBVNRGO-VXGBXAGGSA-N 186.258 2.234 0 1 AEAF CNC12C[C@@]3(C)CC1C[C@]3(C)C2 101672283 ARNYFQFSZXOQHL-WYNUPADASA-N 165.280 2.175 0 1 AEAF Fc1cc2c(cc1F)[C@@H]1CNC[C@@H]2C1 100428043 KMIROODCYQMZLK-BQBZGAKWSA-N 195.212 2.139 0 1 AEAF CC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12 238778340 IUFQXXXVUIYVOZ-UJNFCWOMSA-N 180.247 2.499 0 1 AEAF CC1=COC(=O)[C@@H]2[C@H](C)CCC[C@@H]12 2356658176 IUFQXXXVUIYVOZ-FKTZTGRPSA-N 180.247 2.499 0 1 AEAF C=C1C=Nc2ccccc21 5157392 BCNUXXXHEIUHJB-UHFFFAOYSA-N 129.162 2.416 0 1 AEAF endogenous,in-man C[C@@H]1[C@H](N=O)CC[C@@H](C(=O)O)C1(C)C 957671192 UWTOQGJAPRFACB-GJMOJQLCSA-N 199.250 2.278 0 1 AEAF O=C1CN(c2ccc(Cl)cc2)N=N1 1857628323 LHWNPIKCOTWVRA-UHFFFAOYSA-N 195.609 2.054 0 1 AEAF CCC=CCC[C@H]1CCC(=O)O1 2356449470 NKNGVPNCSFZRSM-VIFPVBQESA-N 168.236 2.438 0 1 AEAF CCN1C=C(CO)[C]2CC[C@@H](C)C2=C1 2356856417 FBMJCTMSTCOMFR-SECBINFHSA-N 192.282 2.086 0 1 AEAF CC1=NC(C)(C)C[C@H]2CC[C@H](O)[C@H]12 17314005 VYWRHLTWKXDAGS-KXUCPTDWSA-N 181.279 2.017 0 1 AEAF O=c1c(Cl)cccc(Cl)c1O 38350622 XLBHEAVQEWJZAG-UHFFFAOYSA-N 191.013 2.059 0 1 AEAF CC1C=CC(C)(CC(=O)O)C=C1 69482433 AGLIYSRVXJXBPD-UHFFFAOYSA-N 166.220 2.230 0 1 AEAF biogenic,in-vitro c1ccc2c(c1)SN1CCCN=C21 299860392 GOODELVXTBGKNR-UHFFFAOYSA-N 190.271 2.160 0 1 AEAF CCCn1c(O)c(N)c2ccccc21 957968167 FRDPDEUEBULRKT-UHFFFAOYSA-N 190.246 2.339 0 1 AEAF C[C@@H]1C=C(c2ccc(F)cc2)C(=O)O1 3654478 MSEYJNVWLXFZPU-SSDOTTSWSA-N 192.189 2.154 0 1 AEAF C=C1NC(=O)C=C1c1ccc(C)cc1 219022990 YSZWLEFVAJQHJS-UHFFFAOYSA-N 185.226 2.022 0 1 AEAF C[C@H](N=O)[C@H]1C[C@H](CC(=O)O)C1(C)C 957671176 JWHVSCFOWIBPSR-XLPZGREQSA-N 199.250 2.278 0 1 AEAF CCCc1coc2c1C(=O)CC[C@@H]2O 13374761 YCTMFCQGOXUVDR-VIFPVBQESA-N 194.230 2.242 0 1 AEAF in-vitro N[C@@H](CCc1ccc(Cl)cc1)N=O 957605546 BRZPKWXQQJVOJJ-SECBINFHSA-N 198.653 2.324 0 1 AEAF C[C@@H]1SC(=O)S[C@@H]1C 17220003 CQUCRFYNCROOIS-ZXZARUISSA-N 148.252 2.363 0 1 AEAF O=c1cc(C2CCCC2)cccc1O 96913640 GWRCCABSMRGDID-UHFFFAOYSA-N 190.242 2.410 0 1 AEAF Cc1ccc([C@@H](N)N=O)c(C)c1 957756810 RCGRRVWVBLCWBM-VIFPVBQESA-N 164.208 2.027 0 1 AEAF NCCC[C@H](N=O)c1cccs1 958026452 CSQDENBPVKPEQI-ZETCQYMHSA-N 184.264 2.295 0 1 AEAF CN1CC12C1CC3CC(C1)CC2C3 28900959 UDPMPUCFFSBXKS-UHFFFAOYSA-N 177.291 2.127 0 1 AEAF C/C=C/Cc1c(OC)cc(=O)oc1C 14615708 VAYLEZJOSRUKOK-SNAWJCMRSA-N 194.230 2.075 0 1 AEAF Cc1csn(-c2ccccc2)c1=O 44418852 JBRHASWPOSQUHS-UHFFFAOYSA-N 191.255 2.207 0 1 AEAF COc1cc(O)c2ccccc2c1N 1857747685 JIUMVMXXQIQAKP-UHFFFAOYSA-N 189.214 2.136 0 1 AEAF CC1=C[N+](=O)c2ccccc2[N+]1=O 5977676 AGQSEIGTBQIVBF-UHFFFAOYSA-N 176.175 2.382 0 1 AEAF CCc1nc(C)oc1CC 95619760 DIGAWDVOQLWBOS-UHFFFAOYSA-N 139.198 2.108 0 1 AEAF endogenous,in-man CCC12C[C@H]3C[C@H](C1)CC(NC)(C3)O2 101580438 CAQWKXAXKGRGEU-QYNFOATHSA-N 195.306 2.291 0 1 AEAF C[C@]12CC3C[C@]1(C)CC3(CN)C2 101414929 WEPGXLBMDZKVHV-WYNUPADASA-N 165.280 2.162 0 1 AEAF CC(C)[C@]12C[C@@H]1C[C@@](C)(O)C2 2356768079 JVDTZLWHRXAYQA-IVZWLZJFSA-N 154.253 2.194 0 1 AEAF C[C@H]1CC[C@@H](O)C=C2[C@@]3(C)CC[C@]21O3 2356795120 IIHXQQVPPNGOQW-LUTQBAROSA-N 194.274 2.025 0 1 AEAF NC[C@H]1C[C@]1(F)c1cccc(Cl)c1 1857577966 KDTSRVRXBUKNBY-SCZZXKLOSA-N 199.656 2.483 0 1 AEAF CC1=C2CC[C@@H](C)[C@@H]2CN(C)C1 14710304 SJWXHFYQZONOKW-KCJUWKMLSA-N 165.280 2.294 0 1 AEAF CC(C)(Cl)c1nc2cccnc2[nH]1 587007567 FZICSGIKKHXUPM-UHFFFAOYSA-N 195.653 2.432 0 1 AEAF O=NN(O)Cc1ccc(Cl)cc1 87722616 UTVBZKFPGIYJFD-UHFFFAOYSA-N 186.598 2.213 0 1 AEAF c1cncc(-c2c[nH]nc2C2CC2)c1 103300098 YRTOMWREGRMOBU-UHFFFAOYSA-N 185.230 2.349 0 1 AEAF COc1ccc(C=CO)cc1OC 2356331643 MBPGDDYEFPQJLT-UHFFFAOYSA-N 180.203 2.233 0 1 AEAF CN(C)[C@H]1CCCc2ncccc21 43078742 MWCGLQVTRULHIL-NSHDSACASA-N 176.263 2.021 0 1 AEAF COC(=O)/C=C/CCCCCC(C)=O 14619235 HMAOBTJERLDAIN-VQHVLOKHSA-N 198.262 2.255 0 1 AEAF CC(C)CCN1N=NC(=O)[C@@H]1C(C)C 1772628949 PKFYWYNLTWGPDH-VIFPVBQESA-N 197.282 2.267 0 1 AEAF C[C@@H]1C=C[C@@H]2C[C@@H]1OC2(C)C 100781726 OVUFWOJDFGZYRB-HLTSFMKQSA-N 152.237 2.376 0 1 AEAF endogenous,in-man C/C(=C\[C@@H]1C[C@H]1N)c1ccccc1 1911581287 PSRWGFCUKGCJPM-FUDMEFDJSA-N 173.259 2.437 0 1 AEAF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2N=O 169686980 OHTBPIVOBIZLPC-NYNCVSEMSA-N 181.235 2.147 0 1 AEAF C=CC=C(C)C=C 2356328961 NEVFABBVOIJXHE-UHFFFAOYSA-N 94.157 2.305 0 1 AEAF CC(=O)[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100781102 OTAKYGLQNSNZRX-MOUVCFIVSA-N 164.248 2.258 0 1 AEAF endogenous,in-man N[C@H](N=O)[C@H]1CCCc2ccccc21 957756875 WSZMWCRLDQDQFF-WDEREUQCSA-N 190.246 2.158 0 1 AEAF CC=Cc1nc(C)cnc1C 2356285533 UPGLIDCBHZSEJE-UHFFFAOYSA-N 148.209 2.127 0 1 AEAF CC[C@H](C)n1cc(C(=O)CF)cn1 473114275 MKFBTCMZCVVDQG-ZETCQYMHSA-N 184.214 2.006 0 1 AEAF Cc1nccc2c1[C@@H]1CC[C@@H](CC2)N1 100692835 LCYJRWZUNGLGJL-MNOVXSKESA-N 188.274 2.129 0 1 AEAF CCCC/C=C\C=C/CO 14614330 NCPWFIVLKCFWSP-ISTTXYCBSA-N 140.226 2.281 0 1 AEAF endogenous,in-man Cc1ccc(O)c(C=CC(C)(C)O)c1 2356284185 RINWORAGXZOSHF-UHFFFAOYSA-N 192.258 2.485 0 1 AEAF CC(=O)OC[C@H]1C=C[C@H](C)C1(C)C 2356573560 RZWHVGIJRINFNR-WCBMZHEXSA-N 182.263 2.398 0 1 AEAF CCC/C=C/c1cccc(=O)o1 38301552 GVUAFSNSBZBVES-GQCTYLIASA-N 164.204 2.453 0 1 AEAF CCCC1=C[C@H](CC(=O)CC)OC1=O 2356720123 QTIQVWDNPDEMAS-SNVBAGLBSA-N 196.246 2.008 0 1 AEAF C1=CCN(c2ccccc2)N=C1 64624399 FUKIGZSYYBJVGP-UHFFFAOYSA-N 158.204 2.049 0 1 AEAF in-vitro c1ccc([C@@H]2CCc3[nH]ncc32)cc1 63539544 PGSUFHVQHTYLLT-JTQLQIEISA-N 184.242 2.488 0 1 AEAF O=C1c2cscc2-n2cccc21 89456661 FAFFNPCTARTILR-UHFFFAOYSA-N 175.212 2.083 0 1 AEAF C[C@@H]1CC[C@H]2[C@H](C)CC(=O)O[C@@H]2C1 28824369 LQFVMWPLGXYRDG-DOLQZWNJSA-N 182.263 2.374 0 1 AEAF CCCC1=NN=C2CCCC(NO)=C12 104026645 GXXDQLTVJKPQLX-UHFFFAOYSA-N 193.250 2.014 0 3 AEAF CC(C)=CCc1c(O)cc(C)oc1=O 3978526 COFJZDUAVQUGRU-UHFFFAOYSA-N 194.230 2.163 0 1 AEAF in-vitro C1=C(c2nc3ccccc3[nH]2)CCO1 586914128 ZTOSEAHOLAMWBM-UHFFFAOYSA-N 186.214 2.324 0 1 AEAF CN1CCc2cccc3c2[C@@H](CC3)C1 27719169 CJNLAKOJXROQCF-LBPRGKRZSA-N 187.286 2.204 0 1 AEAF CC=CCc1c(OC)cc(=O)oc1C 2356488645 VAYLEZJOSRUKOK-UHFFFAOYSA-N 194.230 2.075 0 1 AEAF CC=C1C=C(C)C(=O)OC1(C)C 2356564428 OFOTZVNSRRCRCX-UHFFFAOYSA-N 166.220 2.214 0 1 AEAF Cc1cc2c(ccc3[nH]onc32)n1 4338205 BJUUKJHPZDDGEF-UHFFFAOYSA-N 173.175 2.013 0 3 AEAF CCSC(=N)Nc1ccccn1 13762705 RWIMHUMRXXTFHB-UHFFFAOYSA-N 181.264 2.181 0 1 AEAF CC=C1C(=O)Nc2ccccc21 2356392774 OXFIOEDMLFSOAN-UHFFFAOYSA-N 159.188 2.042 0 1 AEAF CCC=CCCC(=O)OCC 2356412041 GITGIBUELGTBSG-UHFFFAOYSA-N 156.225 2.296 0 1 AEAF O[C@H]1[C@H]2CCC[C@H]3C[C@H]1CC[C@H]32 169340646 HEWREJMSVKMYAQ-UNQZSWDGSA-N 166.264 2.194 0 1 AEAF CCCc1cn(CC=C(C)C)nn1 1857653863 MYWHKUSYUPKYNK-UHFFFAOYSA-N 179.267 2.197 0 1 AEAF COc1ccc(-c2cnoc2O)cc1 28382608 HAPCSJBUGIVDFA-UHFFFAOYSA-N 191.186 2.056 0 1 AEAF C/C(=C\[C@@H]1C[C@@H]1N)c1ccccc1 1911581289 PSRWGFCUKGCJPM-JBSRMNHVSA-N 173.259 2.437 0 1 AEAF c1ccc2c(c1)OCCc1cn[nH]c1-2 5545596 QECJKEMWJRWQBL-UHFFFAOYSA-N 186.214 2.012 0 1 AEAF C[C@@H]1CC[C@H](O)[C@]2(C)CCCC[C@]12O 2356328511 WSPUQWIFSUZMQU-RHYQMDGZSA-N 198.306 2.089 0 1 AEAF CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2N=O 169686976 OHTBPIVOBIZLPC-PJKMHFRUSA-N 181.235 2.147 0 1 AEAF C=Cc1c(O)ccc(O)c1C 199791399 BUVQAVHZKJNWBR-UHFFFAOYSA-N 150.177 2.049 0 1 AEAF Cc1ccc(C2=C[C@H](C)OC2=O)cc1 3654515 CFKFIQRGLCDNGV-VIFPVBQESA-N 188.226 2.324 0 1 AEAF C[C@]12CCCC(=O)[C@@]1(C)CCC2=O 6482435 VUDORAKYVLDCOV-GHMZBOCLSA-N 180.247 2.115 0 1 AEAF CC[C@@H]1O[C@H](C(C)C)O[C@@H]1C 2356519611 JCMYCHKAJWEBQB-HRDYMLBCSA-N 158.241 2.182 0 1 AEAF Cc1ccccc1C=CC1=NCCN1 2356709474 GFIPROCAVXFHHK-UHFFFAOYSA-N 186.258 2.010 0 1 AEAF C[C@@H]1O[C@@H](c2ccccc2)[C@H](C)N1C 238780362 HHPJDYZRNRHFBT-JBLDHEPKSA-N 191.274 2.424 0 1 AEAF N[C]1C2=C(CCCC2)NC2=C1CCC2 2356829831 YCCRXFRHCQNZAP-UHFFFAOYSA-N 189.282 2.346 0 1 AEAF C[C@H]1N=CN(Nc2ccccc2)[C@@H]1C 29323587 IAHMZHOYSDKXIN-NXEZZACHSA-N 189.262 2.134 0 1 AEAF CC1(C)COc2c3ccccc3nn21 138239498 KHLJODQXWMSHJL-UHFFFAOYSA-N 188.230 2.164 0 1 AEAF CCc1ccc([C@@H]2C=CNC=N2)s1 205577221 IACXSDOQNMDZGJ-VIFPVBQESA-N 192.287 2.497 0 1 AEAF c1ccc([C@@H]2Cc3nccn3C2)cc1 39281876 SQVDOAJVRQASHO-LLVKDONJSA-N 184.242 2.223 0 1 AEAF CC=Cc1cc(O)c(OC)c(OC)c1 2356398973 JBHSIYWHUIBYPL-UHFFFAOYSA-N 194.230 2.443 0 1 AEAF O=C(O)NC=C1C[C@@H]2C=CC=C[C@@H]2C1 238741816 RPZKAJSERPDBAA-AOOOYVTPSA-N 191.230 2.290 0 1 AEAF Cc1ccc([C@H](N)N=O)c(C)c1 957756809 RCGRRVWVBLCWBM-SECBINFHSA-N 164.208 2.027 0 1 AEAF CCC(C=C(C)C(=O)O)=C(C)O 2356705331 FWUXRYRIVHOTGH-UHFFFAOYSA-N 170.208 2.259 0 1 AEAF CCCc1occc(=O)c1C=CO 2356774845 DNXWUWRYEBKICC-UHFFFAOYSA-N 180.203 2.121 0 1 AEAF c1coc(-c2cc3[nH]ccnc-3n2)c1 101241236 CUTHTFBDPMZKPH-UHFFFAOYSA-N 185.186 2.170 0 1 AEAF c1cnc2c(c1)CCN1CCCC[C@H]21 27728117 JWBLYAGFFUSJCB-LLVKDONJSA-N 188.274 2.165 0 1 AEAF COC(=O)C[C@]1(C)C2C[C@H]3[C@@H](C2)C31C 2356499190 XHLUAYAQQYWTRB-GMVDCZEZSA-N 194.274 2.232 0 1 AEAF CCCC=C(C)O 2356606192 HEEAIHKOVDRAIC-UHFFFAOYSA-N 100.161 2.248 0 1 AEAF Cc1cc([C@H]2CCCN2C)sn1 13739969 VDBARBSIVWSJSV-MRVPVSSYSA-N 182.292 2.218 0 1 AEAF CC(C)NCCCCCC1=NC=NC1 100577103 VOTKBMKZVAJANK-UHFFFAOYSA-N 195.310 2.028 0 1 AEAF CC/C=C\c1ccc(=O)oc1C 38973144 VSHHGEHQSPTVTP-PLNGDYQASA-N 164.204 2.371 0 1 AEAF C=C1OC(=O)c2ccc(C)cc21 96284717 XILMHOQHLRSOBS-UHFFFAOYSA-N 160.172 2.136 0 1 AEAF CCCC=CC=C1C=CC(=O)O1 2356768769 VNNLRKGKDJAIBF-UHFFFAOYSA-N 164.204 2.340 0 1 AEAF C[C@H]1CCCC=CC=CC(=O)O1 2356752992 LJEYGIUEZKHQIW-VIFPVBQESA-N 166.220 2.214 0 1 AEAF C[C@@H]1CCC[C@]2(C)[C@@H](O)CCC[C@@]12O 2356785478 AGBFNJYCRHEZHG-WRWGMCAJSA-N 198.306 2.089 0 1 AEAF CN1CC=C(c2ccc(F)cc2)C1 40421660 PYIRSTZYFTYOPL-UHFFFAOYSA-N 177.222 2.155 0 1 AEAF CCCc1occc(=O)c1/C=C/O 100068004 DNXWUWRYEBKICC-GQCTYLIASA-N 180.203 2.121 0 1 AEAF in-vitro CC(C)(C)N([O])[C@H](O)c1ccccc1 653913900 QFLQLTXZTABYGD-SNVBAGLBSA-N 194.254 2.124 0 1 AEAF Cc1cccc2c([C@@H](N)N=O)c[nH]c12 957946638 LZAYTNUQYXZRHM-JTQLQIEISA-N 189.218 2.200 0 1 AEAF CN1C[C@@H](CF)C[C@H]1c1cccnc1 18041 WLJBRUSYZNICNA-KOLCDFICSA-N 194.253 2.044 0 1 AEAF CC=C[C@@H]1CCC[C@@H](C)N1C 2356517795 UVKUWGGXJQCLHT-NXEZZACHSA-N 153.269 2.435 0 1 AEAF CC=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356798451 PHPFGBLSTXDZQH-MNOVXSKESA-N 196.290 2.031 0 1 AEAF CC1=COC(=O)[C@@H]2[C@@H]1CC[C@H]2C 899404 ZDKZHVNKFOXMND-VDAHYXPESA-N 166.220 2.109 0 1 AEAF O=C1Cn2cccc2-c2ccccc2N1 6582896 ORZOUTCISHAGJL-UHFFFAOYSA-N 198.225 2.107 0 1 AEAF C[C@@H](N)[C@@H]1C[C@H]2CC[C@]1(C)C2 1772656232 LMMZVXZSHUWQPH-DOLQZWNJSA-N 153.269 2.160 0 1 AEAF CCCc1oc(CC)nc1C 32163574 FDMDJAGBUGUESB-UHFFFAOYSA-N 153.225 2.498 0 1 AEAF endogenous,in-man COC1=CCN(C)c2ccccc21 2356819074 DYSNPWUORNTDNP-UHFFFAOYSA-N 175.231 2.124 0 1 AEAF CC1(C)O[C@@]2(C)CC[C@@H]1[C@H](CCO)C2 85543393 LWOIMJNXGZXQDY-FOGDFJRCSA-N 198.306 2.353 0 1 AEAF biogenic,in-vitro NC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]2C1 145631262 ARWZOMADXPOLDP-CHWFTXMASA-N 165.280 2.162 0 1 AEAF CN[C@@H]1CCc2c(O)cccc2[C@@H]1C 27656831 ZCGQFCHYWJMQGC-GZMMTYOYSA-N 191.274 2.030 0 1 AEAF c1ccc([C@H]2NCC[35S]2)cc1 101465027 NXOMVTLTYYYYPC-VTXAYAOBSA-N 168.163 2.022 0 1 AEAF CC(=CC(C)(C)CO)COC1CC1 2356330515 SGDDECGUEYRFHW-UHFFFAOYSA-N 184.279 2.130 0 1 AEAF C#[N+]Cc1ccccc1 9694735 XHXRKVAUTBKFQT-UHFFFAOYSA-N 118.159 2.149 0 1 AEAF in-vitro CC1=C(C)[C@]2(C)CC(=O)O[C@]2(C)C1 2356323288 BIEVSDRFKYVZRE-WDEREUQCSA-N 180.247 2.438 0 1 AEAF C[C@H]1CC[C@@H](O)[C@@]2(C)CCCC[C@]12O 1857572270 WSPUQWIFSUZMQU-QCNOEVLYSA-N 198.306 2.089 0 1 AEAF CCCN1C=CC=C/C1=C/N=O 206362661 JFVIQMYPSWFHIT-HJWRWDBZSA-N 164.208 2.390 0 1 AEAF C[C@@H]1CCC[C@]2(CCCCO2)O1 38251250 SXANEOXSBPWLFG-ZJUUUORDSA-N 170.252 2.472 0 1 AEAF CCN(CC)C1Cc2ccccc2C1 27867770 IPKWICPQIRRGCU-UHFFFAOYSA-N 189.302 2.496 0 1 AEAF C/C1=C/COC(=O)C/C=C/CC1 209099725 YUVPWZLAEQGNKX-CPAMJYOFSA-N 166.220 2.216 0 1 AEAF CO[C]1C=CN(C)c2ccccc21 2356823546 TWBLBCGFUCRMHB-UHFFFAOYSA-N 174.223 2.177 0 1 AEAF CCc1cnc(CC)c(CC)n1 5956838 NJTOKKIKQVURSF-UHFFFAOYSA-N 164.252 2.164 0 1 AEAF c1ccc(C2=NCCCCO2)cc1 59101430 NPOKCMCYEADRJN-UHFFFAOYSA-N 175.231 2.244 0 1 AEAF COC(C=Cc1ccccc1)OC 2356578962 MBAOABFNWSOOLU-UHFFFAOYSA-N 178.231 2.319 0 1 AEAF c1ccc([C@@H]2NCC[35S]2)cc1 101465026 NXOMVTLTYYYYPC-SGACFBJTSA-N 168.163 2.022 0 1 AEAF CC[C@H](O)CCC/C=C/OC(C)=O 85486922 LAIQLGXTNQBRJD-PCGIRMHASA-N 186.251 2.004 0 1 AEAF biogenic,in-vitro CNC[C@H]1C[C@]1(F)c1ccccc1 1857590137 XFSNLMROYHDNRU-MNOVXSKESA-N 179.238 2.091 0 1 AEAF O=C1CN(c2cccc(Cl)c2)N=N1 1772577522 FMAXSAPGAASVLG-UHFFFAOYSA-N 195.609 2.054 0 1 AEAF CNCC12C[C@H]3CC1C[C@@H](C3)C2 101414890 AUQHHONRNXPYQM-NKVNRFPTSA-N 165.280 2.032 0 1 AEAF Cc1cc2c(C)ccc(O)c2oc1=O 238751081 CENOTKIELQOHCK-UHFFFAOYSA-N 190.198 2.115 0 1 AEAF CC1=Cc2c(cc(C)oc2=O)O[C@H]1C 28820359 DKANRKDQMFEQTQ-QMMMGPOBSA-N 192.214 2.132 0 1 AEAF O=Nc1c(O)[nH]c2ccc(F)cc12 101450306 ZGKIRHDGQBKXKT-UHFFFAOYSA-N 180.138 2.411 0 1 AEAF C=CC=C[C@@H]1C=C(C=CC)C(=O)O1 2356559966 QGERFWROLPOCAG-SNVBAGLBSA-N 176.215 2.157 0 1 AEAF CCCC=C=C=C1C=CC(=O)O1 38321673 KCADUUDDTBWILK-UHFFFAOYSA-N 162.188 2.094 0 1 AEAF Cc1ccc2c(C)[nH]c(=O)cc2c1 8578821 VXLDPSCBRSUMIO-UHFFFAOYSA-N 173.215 2.145 0 3 AEAF C=C=C(CNC)Cc1ccccc1 25990747 ICYCCDCKMJABTK-UHFFFAOYSA-N 173.259 2.160 0 1 AEAF CC(=O)O[C@@H]1C[C@@H]2CC[C@H]1C2(C)C 68590642 GXLKZPVUUQJBKR-IVZWLZJFSA-N 182.263 2.374 0 1 AEAF CCc1ccc2ccn3ccnc3c2n1 40836338 RVGJFLYMFOUMQQ-UHFFFAOYSA-N 197.241 2.445 0 1 AEAF CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@H]2N=O 169686978 OHTBPIVOBIZLPC-BYULHYEWSA-N 181.235 2.147 0 1 AEAF CCCC(=O)C[C@H]1CCCCN1C 15266856 YDJRZUXHPAFOLD-SNVBAGLBSA-N 183.295 2.230 0 1 AEAF CC[C@H](C)c1ccc(C)c(=O)o1 2356795581 MGLYOXCODWYDGM-ZETCQYMHSA-N 166.220 2.462 0 1 AEAF O=C(O)[C@@]12C=C[C@H](C1)c1ccccc12 100759914 MDCSRCMVAGQWEU-PELKAZGASA-N 186.210 2.066 0 1 AEAF CC1=CC=C[C@@](C)(O)CC=C1 2356433996 AQTPUXMQWKOGLL-SNVBAGLBSA-N 150.221 2.200 0 1 AEAF Cc1cccnc1CCC(C)(C)O 169332519 GHDZTNYGGFJRLE-UHFFFAOYSA-N 179.263 2.094 0 1 AEAF c1ccc2c3n(nc2c1)CCS3 299837410 QSKICCHAGXIDGF-UHFFFAOYSA-N 176.244 2.142 0 1 AEAF CN1CC[C@H]2CCc3ncccc3[C@H]21 3457 IWIBAQWOZHPVCE-SKDRFNHKSA-N 188.274 2.021 0 1 AEAF CC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1C=CC[C@@H]21 100049302 BJLRAKFWOUAROE-NGDQXYMTSA-N 192.258 2.150 0 1 AEAF CCc1c(O)oc2nnc(C)c-2c1C 100641546 DLCPLJZZQRKYBF-UHFFFAOYSA-N 192.218 2.059 0 1 AEAF CC1=Nc2ccccc2/C1=C/NO 104030152 OKPVDPCVIAJSAF-RMKNXTFCSA-N 174.203 2.112 0 3 AEAF C[C@H]1C=C[C@@H]2C[C@@H]1OC2(C)C 100781729 OVUFWOJDFGZYRB-YIZRAAEISA-N 152.237 2.376 0 1 AEAF endogenous,in-man CCCCCC(=O)CC(=O)SC 56871187 HWYTWNWYUCANLE-UHFFFAOYSA-N 188.292 2.416 0 1 AEAF NC12C[C@@H]3C[C@@H](C1)CC(F)(C3)C2 102142187 USUQQGKBGPIRRT-LGUIWLBCSA-N 169.243 2.006 0 1 AEAF CC1=C[C@@H]2CO[C@H](C)[C@H]2CC1 95620680 DBDSRLQPJKTGQF-OPRDCNLKSA-N 152.237 2.378 0 1 AEAF endogenous,in-man Cc1cccc2ccc(C)[n+](C)c12 1772618288 COAFKDAJQBFZNF-UHFFFAOYSA-N 172.251 2.281 0 1 AEAF C/C=C1\C=C(C)C(=O)OC1(C)C 15205057 OFOTZVNSRRCRCX-VMPITWQZSA-N 166.220 2.214 0 1 AEAF Cc1cccc2c1[C@@H](C)[C@@H]1CNC[C@H]21 36270559 QXWBUZGTHPJGMR-ZMLRMANQSA-N 187.286 2.415 0 1 AEAF C=C[n+]1ccc(-c2ccncc2)cc1 49112338 FXHLPGFAUJUGLH-UHFFFAOYSA-N 183.234 2.137 0 1 AEAF CC1(C)[C@@H]2CC[C@@]1(C)C1=NN=C[C@@H]12 169313784 FCCSMIOXGMZIRE-XLDPMVHQSA-N 176.263 2.499 0 1 AEAF CCC=CC=CC=CC[C@@H](O)[C@@H](C)N 2356424312 NFAYIQFRHQAKNI-VXGBXAGGSA-N 195.306 2.163 0 1 AEAF COP1OC[C@@H]2CCC[C@@H]2O1 6403285 XBBUQNVWTGNDAI-YKFGJVJNSA-N 176.152 2.075 0 1 AEAF N#Cc1cccc(-c2ccco2)n1 147724538 MTBMTHKCMXNOMK-UHFFFAOYSA-N 170.171 2.213 0 1 AEAF Fc1ccc2c(c1)C[C@H]1CNC[C@@H]2C1 28477092 PSHDKMKDEJGTHJ-SCZZXKLOSA-N 191.249 2.075 0 1 AEAF Oc1cc2c3ccccc3nc-2c[nH]1 100673843 USLISYVBLXFGIE-UHFFFAOYSA-N 184.198 2.373 0 1 AEAF in-vivo C[C@H]1CC[C@H](O)C=C2[C@@]3(C)CC[C@]21O3 2356795119 IIHXQQVPPNGOQW-GAIPPQHRSA-N 194.274 2.025 0 1 AEAF C1CC23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3CN1 40424582 ZKLVWYDBXRUGSD-SZQBSXBZSA-N 191.318 2.422 0 1 AEAF CC=C(C)CCC(C)=O 2356444385 UBAUYTYZPNZXIM-UHFFFAOYSA-N 126.199 2.322 0 1 AEAF c1ccc2c(c1)N[C@@H]1SCCCN21 26500779 FRHXRYOTUUAZHD-JTQLQIEISA-N 192.287 2.339 0 1 AEAF CCCCc1cc(C)oc(=O)c1 27101167 XAIOSHMAFVBBLH-UHFFFAOYSA-N 166.220 2.291 0 1 AEAF c1cncc(N2C3CCC2CC3)c1 13474760 MWCKJZBFGZWNKO-UHFFFAOYSA-N 174.247 2.213 0 1 AEAF CC1=C[C](N)N(Cc2ccccc2)C=C1 2356840879 ABPRWMNQLJDNQV-UHFFFAOYSA-N 199.277 2.410 0 1 AEAF CCc1cc([C@H]2CCCN2C)on1 13739953 PPTOVEPVLPTJKI-SECBINFHSA-N 180.251 2.004 0 1 AEAF Cc1ccc2c(c1)[C@@H](C)[C@@H]1CNC[C@H]21 36270579 VPRCZXUCLMGRFJ-JIMOISOXSA-N 187.286 2.415 0 1 AEAF COCc1cncc2c1CC[C@H]2C 5141599 ZRJLCVQCZVXUFB-MRVPVSSYSA-N 177.247 2.278 0 1 AEAF endogenous,in-man CCCCN(CC)C(=S)S 5973400 WNFPFXIAVMZVSR-UHFFFAOYSA-N 177.338 2.323 0 1 AEAF COC(=O)C1=CC=CC(C)(C)C=C1 15119639 QZYLIXQVHZRYQQ-UHFFFAOYSA-N 178.231 2.238 0 1 AEAF CCCCc1ccc(=O)oc1C 13380409 IJJFSGHIHZCQGI-UHFFFAOYSA-N 166.220 2.291 0 1 AEAF C[C@@H]1O[C@H]1c1nc2ccc(F)cc2[nH]1 586917729 VTGNXPZVAWPAOI-SSDLBLMSSA-N 192.193 2.162 0 1 AEAF C=C/C=C/[C@H]1C=C(/C=C/C)C(=O)O1 13380382 QGERFWROLPOCAG-RFPIMEFYSA-N 176.215 2.157 0 1 AEAF CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CCCO 104378077 PICWCIWTSQRPHV-GJIXENTOSA-N 180.291 2.441 0 1 AEAF in-man Oc1ccccc1N/C=C1/C=CC=N1 104030700 SWBUHTIRDJAISW-HJWRWDBZSA-N 186.214 2.286 0 3 AEAF Cc1cc(-c2ccccc2)cc[n+]1C 26284867 RBNGYXPSFDJDDX-UHFFFAOYSA-N 184.262 2.487 0 1 AEAF CCOn1c(C)nc2ccc(C)cc21 27330218 LVDQSIHJRSIBSK-UHFFFAOYSA-N 190.246 2.102 0 1 AEAF C[n+]1ccc([C@H]2CC=CCC2)cc1 26276235 XITSEABYQFPLHD-NSHDSACASA-N 174.267 2.335 0 1 AEAF C[C@H]1CN(C)C[C@H]2[C@H]1CC[C@H]2C 85886558 HGTMGCDIPYGVKA-VPOLOUISSA-N 167.296 2.230 0 1 AEAF CN(C)Cc1cc2cnccc2s1 299829755 HZFBTQKLAMCOQG-UHFFFAOYSA-N 192.287 2.358 0 1 AEAF C[C@@H]1[C@@H]2C[C@@H](C[C@@]2(C)O)C1(C)C 16034540 WBRVSUFURREMCX-UYAYMFIHSA-N 168.280 2.440 0 1 AEAF CC=CC=C1C=Cc2[nH]ccc(=O)c21 2356716488 NSVDPFZTGJHYDM-UHFFFAOYSA-N 185.226 2.361 0 1 AEAF CC1=C[C@@H]2CO[C@@H](C)[C@@H]2CC1 95620679 DBDSRLQPJKTGQF-AEJSXWLSSA-N 152.237 2.378 0 1 AEAF endogenous,in-man CSCC[C@H](CN(C)C)SC 103291207 QVBDUGBNDYTGJB-MRVPVSSYSA-N 193.381 2.033 0 1 AEAF CCC=C(C)C=C(C)CO 2356383937 FOGJPHRWJKZCAO-UHFFFAOYSA-N 140.226 2.281 0 1 AEAF CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 27093380 JJMGBWAIOPKTCD-JQWIXIFHSA-N 190.290 2.484 0 1 AEAF Cc1cc2c(cn1)[C@H]1CC[C@H](CC2)N1 101030842 DKDFRCLRYPEFNF-CMPLNLGQSA-N 188.274 2.129 0 1 AEAF CC(C)CCCC1=CC(=O)OC1 14592848 VXRVSZBTULKIDG-UHFFFAOYSA-N 168.236 2.296 0 1 AEAF OC1=CC2=NC[C@H]3C[C@]23c2ccccc21 100941544 PSIWQWUXBOOKGW-OQPBUACISA-N 197.237 2.311 0 1 AEAF COC(=O)/C=C(/CCC(C)=O)C(C)C 204995351 XUHLHNHLTDLDCL-YFHOEESVSA-N 198.262 2.111 0 1 AEAF COC(=O)C=C(CCC(C)=O)C(C)C 2356381750 XUHLHNHLTDLDCL-UHFFFAOYSA-N 198.262 2.111 0 1 AEAF CN(C)CC12C[C@@H]3CC1C[C@H](C3)C2 101541128 PFIZRXQWKPZEFT-JYBOHDQNSA-N 179.307 2.374 0 1 AEAF CCC12C[C@@H]3C[C@H](CC(N)(C3)O1)C2 101586718 VSGIKXOKQZBWQY-SAAXCQNUSA-N 181.279 2.031 0 1 AEAF C[C@H]1C(=O)S[C@@](C)(CC2CC2)C1=O 169719309 LEEBDVQLFGPRIP-LDWIPMOCSA-N 198.287 2.024 0 1 AEAF Cc1nn(C)c2nc3ccccc3cc12 39433746 JZDPNYXRLMYHLU-UHFFFAOYSA-N 197.241 2.430 0 1 AEAF CC[C@@H](C)C=CC=CC(=O)OC 2356322649 VWDFIHITRVPXCX-SECBINFHSA-N 168.236 2.318 0 1 AEAF CC[C@H](C)c1ncc(C(C)C)[nH]c1=O 2356714831 KZTSFJGGBVHWIB-QMMMGPOBSA-N 194.278 2.407 0 1 AEAF O=C(O)NC=C1C[C@H]2C=CC=C[C@@H]2C1 2356425768 RPZKAJSERPDBAA-NXEZZACHSA-N 191.230 2.290 0 1 AEAF C=CC=C[C@H]1C=C(C=CC)C(=O)O1 2356559964 QGERFWROLPOCAG-JTQLQIEISA-N 176.215 2.157 0 1 AEAF CC=CC(=C[C@@H]1CC[C@H](C)O1)CO 2356718918 KGMSVLHLHNQUSI-ONGXEEELSA-N 182.263 2.049 0 1 AEAF On1cccc(C(F)(F)F)c1=S 231424742 IILCCFILLZAKJZ-UHFFFAOYSA-N 195.165 2.474 0 1 AEAF in-vitro FC1(F)CC[C@]1(F)Br 3650363 CZTBGGOKBXSYED-GSVOUGTGSA-N 188.974 2.476 0 1 AEAF OC1=CC2=NC[C@H]3C[C@@]23c2ccccc21 27642302 PSIWQWUXBOOKGW-AMIZOPFISA-N 197.237 2.311 0 1 AEAF Nc1nc2ccccc2c2c1CC=CC2 169350063 XMJGAPFTIIYCHB-UHFFFAOYSA-N 196.253 2.472 0 1 AEAF CC[C@@H]1C=Cc2c(cc(C)oc2=O)O1 28820369 VSXQDBOLYXJWKL-MRVPVSSYSA-N 192.214 2.132 0 1 AEAF C[C@@H]1[C@@H](N=O)CC[C@@H](C(=O)O)C1(C)C 957671191 UWTOQGJAPRFACB-CSMHCCOUSA-N 199.250 2.278 0 1 AEAF CC1(C)[C@H]2CC[C@@](C)(O)C[C@H]21 14919958 ZOKKRMIFZVQTTP-QXFUBDJGSA-N 154.253 2.194 0 1 AEAF endogenous,in-man Cc1[nH]nc2ccc(-c3cn[nH]c3)cc12 473155151 PLIREJBVFKOWNR-UHFFFAOYSA-N 198.229 2.261 0 1 AEAF Cc1ccc2c([C@H](N)N=O)c[nH]c2c1 957946647 SMRFHISIRWFHBT-SNVBAGLBSA-N 189.218 2.200 0 1 AEAF COC[C@@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C 2356353525 PYFGYSJIGYOAHZ-USWWRNFRSA-N 198.306 2.210 0 1 AEAF CC[C@H](C)c1cnc(C(C)C)c(=O)[nH]1 2356788935 CRRUIEGOEZLZAJ-QMMMGPOBSA-N 194.278 2.407 0 1 AEAF CC=C[C@H]1CC=C(O)[C@H](OC)C1 2356332247 BJPPNLTVMMVDBB-WCBMZHEXSA-N 168.236 2.429 0 1 AEAF CN1[C@@H]2CCc3ccncc3[C@H]1CC2 27560002 AKIHOESVDZLTDO-ZYHUDNBSSA-N 188.274 2.163 0 1 AEAF CSCCCCCC(=S)NO 62238416 HZGWSMQRHPTXFL-UHFFFAOYSA-N 193.337 2.216 0 1 AEAF in-vitro CC(C)c1ccc2c(c1O)[C@](C)(O)C2 222123350 DAHZVIMAZZBPCN-GFCCVEGCSA-N 192.258 2.279 0 1 AEAF CC1=C(C)[C@@]2(C)CC(=O)O[C@@]2(C)C1 2356323285 BIEVSDRFKYVZRE-MNOVXSKESA-N 180.247 2.438 0 1 AEAF c1ccc([C@H]2Cc3nccn3C2)cc1 39281877 SQVDOAJVRQASHO-NSHDSACASA-N 184.242 2.223 0 1 AEAF Cn1nc2cc1Oc1ccc(F)cc1-2 587874510 DQWYSJQSXCRGPN-UHFFFAOYSA-N 190.177 2.332 0 1 AEAF CC1=CC(C)=NC2=CC=C[CH]N12 2356854876 QCQAGKCBVRWRSE-UHFFFAOYSA-N 159.212 2.240 0 1 AEAF CCc1ccc2c(c1O)[C@@](C)(OC)C2 222123431 WLLWYNKCVHSTOT-LBPRGKRZSA-N 192.258 2.372 0 1 AEAF CC1=COC(=O)[C@H]2[C@@H]1CCC[C@H]2C 2356658178 IUFQXXXVUIYVOZ-SZEHBUNVSA-N 180.247 2.499 0 1 AEAF On1cc(C(F)(F)F)ccc1=S 34049831 CWWMSAVJLUCBNA-UHFFFAOYSA-N 195.165 2.474 0 1 AEAF in-vitro C[C@H](N)C12C[C@H]3CC1C[C@@H](C3)C2 101414905 FXHSVMUTRZPZBF-BYRHWCKOSA-N 165.280 2.160 0 1 AEAF C1=C(c2cccs2)[C@H]2CC[C@@H]1N2 73164515 ZGCURIIJLKXIIG-IONNQARKSA-N 177.272 2.266 0 1 AEAF CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]12 100046004 RGVQNSFGUOIKFF-IIRVCBMXSA-N 192.258 2.150 0 1 AEAF CCCC=CC=CCOC(C)=O 2356665203 YAXSGIATFVJGNN-UHFFFAOYSA-N 168.236 2.462 0 1 AEAF CC1(C)[C@@H]2CC[C@](C)(O)C[C@H]21 100779451 ZOKKRMIFZVQTTP-MRTMQBJTSA-N 154.253 2.194 0 1 AEAF endogenous,in-man Fc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cc1 101311591 GXRHSMGIBFOLIQ-SRVKXCTJSA-N 191.249 2.434 0 1 AEAF CCc1ccc2c(c1O)[C@](C)(OC)C2 222123499 WLLWYNKCVHSTOT-GFCCVEGCSA-N 192.258 2.372 0 1 AEAF CCCC(=O)O[C@H]1C[C@@H]2C=CC[C@H]12 27106361 WRRCQTJDYJDXBF-GUBZILKMSA-N 180.247 2.294 0 1 AEAF C/C1=C\COC(=O)C/C=C\CC1 209099658 YUVPWZLAEQGNKX-OPFOWNOESA-N 166.220 2.216 0 1 AEAF Cc1cc2ccn3ccnc3c2nc1C 40848440 ADXQQDPLJXFCHD-UHFFFAOYSA-N 197.241 2.499 0 1 AEAF O=C1C[C@H](C2CC2)Nc2ccccc21 1857764280 CRSFEPBKIFNTSJ-LLVKDONJSA-N 187.242 2.464 0 1 AEAF CCCC=CC=CC[C@H](N)CC(=O)O 2356810119 AWPUXFFZVPUMIG-JTQLQIEISA-N 197.278 2.091 0 1 AEAF CC(C)C1=NC(=O)N[C@@H]2CCCC[C@H]12 169693079 WCZITTKFVDXOOS-DTWKUNHWSA-N 194.278 2.365 0 1 AEAF C[C@H]1CCC[C@]2(CCCCO2)O1 169633679 SXANEOXSBPWLFG-UWVGGRQHSA-N 170.252 2.472 0 1 AEAF O=N[C@@H](C(=O)O)c1ccc(Cl)cc1 957605604 IMYGKBXQSKXHEA-SSDOTTSWSA-N 199.593 2.232 0 1 AEAF c1ccc2c3c([nH]c2c1)-c1n[nH]cc1C3 96922157 NDMWWUUFGUNZRU-UHFFFAOYSA-N 195.225 2.462 0 1 AEAF CCCCCC[C@@](C)(O)CN(C)C 40567571 PYKFBRVXPZDKSS-LLVKDONJSA-N 187.327 2.269 0 1 AEAF OC(Nc1ccccn1)=C1N=NN=N1 377794999 GHAUMHVSVYXVHS-UHFFFAOYSA-N 190.166 2.011 0 1 AEAF CC1(C)[C@H]2CC[C@@]1(C)C1=NN=C[C@H]12 101950834 FCCSMIOXGMZIRE-LAEOZQHASA-N 176.263 2.499 0 1 AEAF C[C@H](N=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C 957671173 JWHVSCFOWIBPSR-BIIVOSGPSA-N 199.250 2.278 0 1 AEAF CCCc1oc(C)nc1CC 32163581 OJFZPFCEFJXLIK-UHFFFAOYSA-N 153.225 2.498 0 1 AEAF endogenous,in-man CN(C)CCc1cccc(Cl)c1 5957990 BKRCVTMYFIKQPN-UHFFFAOYSA-N 183.682 2.444 0 1 AEAF CCC(=O)c1cc(O)c(C)c(OC)c1 2356340878 ZVDOOQXFMFRNTC-UHFFFAOYSA-N 194.230 2.302 0 1 AEAF CCCCC1=C[C@@H](C)OC1=O 13380556 RCSATRMLXFVWIJ-SSDOTTSWSA-N 154.209 2.048 0 1 AEAF C1CC23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3N1 40833839 AJLVLCGTEKKIFS-UXGOBAPMSA-N 177.291 2.175 0 1 AEAF C[C@@H]1CC[C@H](O)C=C2[C@@]3(C)CC[C@]21O3 2356795121 IIHXQQVPPNGOQW-RBLKWDMZSA-N 194.274 2.025 0 1 AEAF O=NCc1ccc2cccc(O)c2n1 169688187 NKRKBHZORQYYNV-UHFFFAOYSA-N 188.186 2.207 0 1 AEAF CC1(C)[C@@H]2CC[C@]1(C)C1=NN=C[C@H]12 101950823 FCCSMIOXGMZIRE-VAOFZXAKSA-N 176.263 2.499 0 1 AEAF C[C@H]1CC(=N)N[C@@H]1Cc1ccccc1 3928436 QAMVVXGBLGQJGJ-GXSJLCMTSA-N 188.274 2.204 0 1 AEAF C1=C[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1 100059913 HECLRDQVFMWTQS-ZYUZMQFOSA-N 132.206 2.385 0 1 AEAF CC(C)[C@@H]1C=C[C@@H](C)[C@H](O)C1 2356654700 HHDDWVZSUIVNQG-OPRDCNLKSA-N 154.253 2.216 0 1 AEAF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2N=O 169686982 OHTBPIVOBIZLPC-MHYGZLNHSA-N 181.235 2.147 0 1 AEAF Cc1ccc(-c2cc[n+](C)cc2)cc1 3182864 VRWIYWZRZYMXGZ-UHFFFAOYSA-N 184.262 2.487 0 1 AEAF CCO/C(O)=C/C1=NCCCCC1 103542207 NLMMDNULLBQFNS-CSKARUKUSA-N 183.251 2.437 0 1 AEAF C/C=C/[C@H]1CCC[C@@H](C)N1C 85531564 UVKUWGGXJQCLHT-HANDCERCSA-N 153.269 2.435 0 1 AEAF biogenic,in-vitro CC1=CC[C@]2(C=C(C)C(=O)O2)CC1 2356784690 PRKLKBJDYKRTAY-LLVKDONJSA-N 178.231 2.359 0 1 AEAF CC[C@H](C)c1[nH]c(O)c(C(C)=O)c1O 101116985 BBSRHOHIYMGKJH-YFKPBYRVSA-N 197.234 2.142 0 1 AEAF CCC=CC[C@H]1CCC(=O)O1 2356625922 FPWNJNJVLBJJSN-QMMMGPOBSA-N 154.209 2.048 0 1 AEAF Cc1cccc2c1[C@H]1CNC[C@H]1[C@H]2C 36270571 ZNWTVKSPGXOFTC-DLOVCJGASA-N 187.286 2.415 0 1 AEAF CC1=C[C@H]2OC[C@H](C)[C@H]2CC1 85701274 KBPPPUZMFQKLNP-IVZWLZJFSA-N 152.237 2.378 0 1 AEAF O=C(OC1CCCCC1)n1ccnc1 34501101 VGSOYPVNPXQBSH-UHFFFAOYSA-N 194.234 2.201 0 1 AEAF COC(=O)C1=CC[C@H]2CC[C@H]1[C@H]2C 2356330910 WFDLOFBDXQOKAO-YIZRAAEISA-N 180.247 2.152 0 1 AEAF CC(C)=C/C=C/C=C1\CCOC1=O 1772580904 RXWBAFQGEKOTMU-SWACZAGFSA-N 178.231 2.382 0 1 AEAF CC1CC23CNCC2(C1)CC(C)C3 299826203 UGAVGLPULRTEGW-UHFFFAOYSA-N 179.307 2.422 0 1 AEAF CC1=C[C@@H]2CO[C@@H](C)[C@H]2CC1 95620681 DBDSRLQPJKTGQF-IVZWLZJFSA-N 152.237 2.378 0 1 AEAF endogenous,in-man C[C@@H](N=O)c1ccccc1C(=O)O 169700599 LGKPGWRVSCKJDL-ZCFIWIBFSA-N 179.175 2.212 0 1 AEAF Cc1ccccc1C1=NC(=S)N=N1 39702778 DEADBTNDSDWXDC-UHFFFAOYSA-N 189.243 2.492 0 1 AEAF in-vitro O=c1cccc(C2CCCCC2)n1O 149696894 OYZLMVBYFKSVMX-UHFFFAOYSA-N 193.246 2.133 0 1 AEAF Cc1ccc(C=C2C=NCC2)o1 2356479059 BCWSVRKZMCXABS-UHFFFAOYSA-N 161.204 2.446 0 1 AEAF Cc1c[nH]n2c(=O)c3ccccc3cc12 105577013 LHQKZRJESIWELY-UHFFFAOYSA-N 198.225 2.089 0 1 AEAF C[C@@H]1C=C[C@H]2C[C@H]1OC2(C)C 257507464 OVUFWOJDFGZYRB-HRDYMLBCSA-N 152.237 2.376 0 1 AEAF endogenous,in-man C[C@H]1CN(C)C[C@@H]2[C@H](C)CC[C@H]12 85886563 HGTMGCDIPYGVKA-LMLFDSFASA-N 167.296 2.230 0 1 AEAF COC(=O)C1=CC[C@H]2CC[C@H]1[C@@H]2C 2356330909 WFDLOFBDXQOKAO-HLTSFMKQSA-N 180.247 2.152 0 1 AEAF C[C@H]1CC[C@@H](CC(=O)O)[C@@H]1C 238482303 JFJSBPDGHKDGAE-RNJXMRFFSA-N 156.225 2.143 0 1 AEAF CC(=O)[C@H](CC(=O)O)CC(C)(C)C 26964746 ZYZCRFLNOUQASU-MRVPVSSYSA-N 186.251 2.103 0 1 AEAF C[C@@H](N)C12C[C@@H]3CC1C[C@@H](C3)C2 71329788 FXHSVMUTRZPZBF-GLAPFTFBSA-N 165.280 2.160 0 1 AEAF COc1ccc2c(c1)[C@@H]1C[C@H]1C2 101258636 MJOXDKLZMFGMDU-PSASIEDQSA-N 160.216 2.355 0 1 AEAF CC(=O)c1ccc2c(c1)cc(O)n2C 957968168 GDBCVAYHKBHDLA-UHFFFAOYSA-N 189.214 2.087 0 1 AEAF C[n+]1ccc(CCc2ccccc2)cc1 96142445 QHVMVOKFNGSYMR-UHFFFAOYSA-N 198.289 2.296 0 1 AEAF Cc1cc(Cl)c(Cl)[n+](C)c1 29405909 WWBQSMHTKLYPMD-UHFFFAOYSA-N 177.054 2.126 0 1 AEAF [CH2]c1c[nH]c2ccccc12 113277509 AVCOFCNUGPPYGH-UHFFFAOYSA-N 130.170 2.350 0 1 AEAF CC=Cc1cncc2c1C(=O)CC2 2356501586 GPTPGVAFNHJJTP-UHFFFAOYSA-N 173.215 2.244 0 1 AEAF CCC1=C(O)C(=N)CC1 95620432 QWYZDNYETGLKEE-UHFFFAOYSA-N 125.171 2.022 0 1 AEAF endogenous,in-man CC=Cc1ccc(O)cc1O 2356632273 YUNQCBQEPWAQCZ-UHFFFAOYSA-N 150.177 2.131 0 1 AEAF CCCCCN1C=CN(C)/C1=C\N=O 377848920 HDDTYXISEOQJOY-MDZDMXLPSA-N 195.266 2.461 0 1 AEAF O=C(O)NC=C1C[C@@H]2C=CC=C[C@H]2C1 2356425769 RPZKAJSERPDBAA-UWVGGRQHSA-N 191.230 2.290 0 1 AEAF C[C@@H]([C@@H]1CCCC1=O)[C@H]1CCCC1=O 254194430 YUCLXLUEJODABX-OWUUHHOZSA-N 194.274 2.361 0 1 AEAF O=NCc1c[nH]c2ccccc12 169687371 RHSVEPLCFZUEGW-UHFFFAOYSA-N 160.176 2.434 0 1 AEAF CC(=O)OC[C@H]1C=C[C@@H](C)C1(C)C 2356573559 RZWHVGIJRINFNR-PSASIEDQSA-N 182.263 2.398 0 1 AEAF COc1cc(O)cc2c1CC[C@H](C)O2 2356629293 YVPPYQPXNQKDPJ-ZETCQYMHSA-N 194.230 2.114 0 1 AEAF CC(=O)O[C@H]1C[C@H]2CC[C@H]1C2(C)C 2356679783 GXLKZPVUUQJBKR-BBBLOLIVSA-N 182.263 2.374 0 1 AEAF CC=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356798450 PHPFGBLSTXDZQH-GHMZBOCLSA-N 196.290 2.031 0 1 AEAF Cc1ccc2c(c1O)CO[C@@H](C)C2 2356334346 DUCHRZYTOZUUJA-QMMMGPOBSA-N 178.231 2.162 0 1 AEAF C[C@@H]1CCC[C@]2(C)[C@@H](O)CCC[C@]12O 2356785477 AGBFNJYCRHEZHG-KXNHARMFSA-N 198.306 2.089 0 1 AEAF C=Cc1ccc(OC(C)=O)c(OC)c1 32190454 FTBUUBIPWKNBRF-UHFFFAOYSA-N 192.214 2.264 0 1 AEAF CC(=O)[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C 100781100 OTAKYGLQNSNZRX-JNUOMVRZSA-N 164.248 2.258 0 1 AEAF endogenous,in-man CCCC1=C(CCC(C)=O)COC1=O 2356740453 KWQXZFPKWWRJGW-UHFFFAOYSA-N 196.246 2.009 0 1 AEAF CC(C)[C@]12C[C@H]1C[C@](C)(O)C2 2356768080 JVDTZLWHRXAYQA-KXUCPTDWSA-N 154.253 2.194 0 1 AEAF N[C@H](N=O)c1ccc(F)c(Cl)c1 957636637 QUAPFGMHIDDIML-SSDOTTSWSA-N 188.589 2.203 0 1 AEAF CC1(C)C(Cl)(Cl)[C@]1(C)C(=O)O 34223000 QUUCYNZLESHPON-ZCFIWIBFSA-N 197.061 2.291 0 1 AEAF CC1(C)[C@@H]2CCC(=O)[C@@H]1CC2 102939004 ZTPJXJZOJZGKFX-YUMQZZPRSA-N 152.237 2.402 0 1 AEAF O=P(O)(O)C=C=C1CCCCC1 1642304 IEOUMQUBYNVDCH-UHFFFAOYSA-N 188.163 2.167 0 1 AEAF C=C=CCOc1ccc(OC)cc1 13385595 TXYGRQWMWFCIEC-UHFFFAOYSA-N 176.215 2.415 0 1 AEAF CCCC(CCC)[P@@H](=O)O 26507654 RHOJPXASYKHDLH-UHFFFAOYSA-N 164.185 2.422 0 1 AEAF c1ccc([C@@H]2Cc3cn[nH]c3C2)cc1 63539547 DPHSADMVBJRSKZ-SNVBAGLBSA-N 184.242 2.292 0 1 AEAF CC(C)[C@@H]1[C@@H](C)C[C@@H]2C=CC(=O)O[C@@H]21 13373080 BUPFPLYCEQLRBG-XPXLGCRWSA-N 194.274 2.396 0 1 AEAF CN1[C@H]2CCc3ccncc3[C@@H]1CC2 36079936 AKIHOESVDZLTDO-JQWIXIFHSA-N 188.274 2.163 0 1 AEAF Nc1csc(Nc2ccccc2)n1 39270893 RPJQRYMIWCLJNZ-UHFFFAOYSA-N 191.259 2.469 0 1 AEAF CNCCC[C@@H](CC(C)C)C(C)=O 96178207 HAAANLTULMUPLR-NSHDSACASA-N 185.311 2.237 0 1 AEAF Oc1cccc(C2=NCCCC2)c1 653708654 HBTBOBQHKUZUGU-UHFFFAOYSA-N 175.231 2.365 0 1 AEAF C1CC23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3CN1 101716082 ZKLVWYDBXRUGSD-SRMYXAEUSA-N 191.318 2.422 0 1 AEAF OC[C@@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1 100050388 YAQCYZLLBMLGOB-ZKKRXERASA-N 166.264 2.051 0 1 AEAF Cc1cc(C)c2[nH]ccc2c1CCN 1911575725 KUZXQMREZJXXBW-UHFFFAOYSA-N 188.274 2.286 0 1 AEAF CC1=C2CN(C)C[C@@H](C)[C@H]2CC1 2356440695 LYLJJPBJTDCXTN-NXEZZACHSA-N 165.280 2.294 0 1 AEAF CCCC=C[C@H]1OC[C@H](C)O1 2356285885 WMWBRDXHCMVBJG-IUCAKERBSA-N 156.225 2.104 0 1 AEAF N[C@H]1C[C@H]1C1=Cc2ccccc2CC1 1911574043 JJFASEIFAJKUDF-STQMWFEESA-N 185.270 2.363 0 1 AEAF C[C@@H]1CC[C@H]2[C@H]1CN(C)C[C@@H]2C 14710290 HGTMGCDIPYGVKA-YTWAJWBKSA-N 167.296 2.230 0 1 AEAF CCC=CCCC=CC(=O)OC 2356664594 BJFFLSLBNIGPIV-UHFFFAOYSA-N 168.236 2.462 0 1 AEAF CP1(=O)CCCCC1 1613083 QJHFNIXWDWGHAR-UHFFFAOYSA-N 132.143 2.163 0 1 AEAF CCC=CCC[C@@H]1CCC(=O)O1 2356449469 NKNGVPNCSFZRSM-SECBINFHSA-N 168.236 2.438 0 1 AEAF CCC=CCCC=CC(=O)NCC 2356494337 ARSJQOAYGVNWEK-UHFFFAOYSA-N 181.279 2.425 0 1 AEAF Cc1cccc2c1[C@H]1CNC[C@H]1[C@@H]2C 36270569 ZNWTVKSPGXOFTC-USWWRNFRSA-N 187.286 2.415 0 1 AEAF CCCCCO[C@H](C)OC 14589727 DSXZWFNXPOIWEO-MRVPVSSYSA-N 146.230 2.186 0 1 AEAF endogenous,in-man CC/C=C\C=C\CCOC(C)=O 206267180 YUHQFCYVLUYKFO-SCFJQAPRSA-N 168.236 2.462 0 1 AEAF O=C1CCC(=O)n2c1cc1ccccc12 1857769063 FTRSCUJYEAMNJY-UHFFFAOYSA-N 199.209 2.258 0 1 AEAF Cc1cc([C@@H]2CC[C@@H](C)N2C)on1 26404561 QLYVMMPGJQIKAB-BDAKNGLRSA-N 180.251 2.138 0 1 AEAF N=CCc1c[nH]c2ccccc12 58638759 DCXUMIPCJIGNQW-UHFFFAOYSA-N 158.204 2.360 0 1 AEAF in-vitro C/C=C/CC/C=C/COC(C)=O 59725010 SEUIMDDDOLIIGD-DYWGDJMRSA-N 168.236 2.462 0 1 AEAF c1cc2c3c(cc([C@@H]4CO4)nc3c1)CC2 587215807 NOECJNKADBOYSZ-LBPRGKRZSA-N 197.237 2.405 0 1 AEAF CCCc1cc([C@H]2CCCN2C)on1 8088 UBZWBZVKCYZDPE-SNVBAGLBSA-N 194.278 2.394 0 1 AEAF c1cc2c3c(c4c(nc3c1)CC4)CC2 587215738 UJMSRUPJRYHOKU-UHFFFAOYSA-N 181.238 2.432 0 1 AEAF CC=C(C)c1ccc(C)c(=O)o1 2356522357 FEEGMVBAILJAQO-UHFFFAOYSA-N 164.204 2.371 0 1 AEAF Cc1cccc(OC(=O)N(C)C)c1 5942947 BSFCOZXUSUSSAW-UHFFFAOYSA-N 179.219 2.055 0 1 AEAF c1cnc2c(c1)CCN1CCCC[C@@H]21 27728112 JWBLYAGFFUSJCB-NSHDSACASA-N 188.274 2.165 0 1 AEAF CC(C)(C)CC1=NC(=O)CC=C1 72170323 NETXSAIVFCLUIO-UHFFFAOYSA-N 165.236 2.350 0 1 AEAF C[Si](C)(C)c1cccc2n[nH]cc12 1857611749 AHZZVNNUYRLZRX-UHFFFAOYSA-N 190.322 2.108 0 1 AEAF CN1CCCC12Cc1ccccc1C2 169315954 GTJYQQSFBCJWKX-UHFFFAOYSA-N 187.286 2.250 0 1 AEAF CC[C@H](O)[C@H](C)C[C@H](C)[C@H](O)CC 15120208 IBZPFSMMYAGTBK-CKIJPRSSSA-N 188.311 2.191 0 1 AEAF CC1=C[C@H]2CO[C@H](C)[C@@H]2CC1 100829375 DBDSRLQPJKTGQF-UTLUCORTSA-N 152.237 2.378 0 1 AEAF endogenous,in-man NO[C@@H](c1ccccc1)C1CC1 653701732 YEBSYDBWVDXKCX-JTQLQIEISA-N 163.220 2.028 0 1 AEAF NC12C[C@H]3C[C@H](C1)CC(F)(C3)C2 102142178 USUQQGKBGPIRRT-DKEVHCRPSA-N 169.243 2.006 0 1 AEAF C=C/C=C/[C@@H]1C/C(=C\CC)C(=O)O1 200125999 FLPXJQDIMZROKJ-QAWGYZMXSA-N 178.231 2.381 0 1 AEAF c1c2c(cc3c1OCO3)[C@H]1C[C@H]1C2 28006877 DNTUIMWLTRJFIJ-SVRRBLITSA-N 174.199 2.075 0 1 AEAF Cc1ccc([C@@]2(C)CCC(=O)O2)o1 13460357 ZQHMVQITCFVJFA-SNVBAGLBSA-N 180.203 2.140 0 1 AEAF CC(C)c1ccc2c(c1O)[C@H](O)C2 222129219 DUIVVCYNDUSBLZ-SECBINFHSA-N 178.231 2.105 0 1 AEAF CC/C=C/c1ccc(=O)oc1C 13380404 VSHHGEHQSPTVTP-SNAWJCMRSA-N 164.204 2.371 0 1 AEAF Cc1ccc2c(c1)[N+](=O)C(C)(C)N2O 377795121 IJYRPXRGZGNRIW-UHFFFAOYSA-N 193.226 2.351 0 1 AEAF C[C@H](N=O)[C@@H]1C[C@H](CC(=O)O)C1(C)C 957671175 JWHVSCFOWIBPSR-RNJXMRFFSA-N 199.250 2.278 0 1 AEAF Cc1cc2c(ccc3nccn32)nc1C 40848635 ICGSNEANUCVVDK-UHFFFAOYSA-N 197.241 2.499 0 1 AEAF Cc1cccc([C@@H](N)N=O)c1C 958538213 VIZHKNSXGWHHJS-VIFPVBQESA-N 164.208 2.027 0 1 AEAF c1c2c(cc3c1OCO3)[C@H]1C[C@@H]1C2 100986013 DNTUIMWLTRJFIJ-XPUUQOCRSA-N 174.199 2.075 0 1 AEAF CC(=O)O[C@@H]1CCCC=C1C 14591030 JTMQTZAUJUNVBD-SECBINFHSA-N 154.209 2.048 0 1 AEAF CC(=O)N(C)/C=C/c1ccccc1C 28705454 BUXWOAHEVDUYRN-CMDGGOBGSA-N 189.258 2.444 0 1 AEAF O=C1CCC[C@H]2Cc3ccccc3N12 1857652011 BNOXQPOBIUDEDE-JTQLQIEISA-N 187.242 2.128 0 1 AEAF