smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)C1=C[C@@]2(C)[C@H](C)[C@H](O)CC[C@@H]2C1 15200416 GBUDXEBRIWMUIF-STRQVWJDSA-N 208.301 2.319 30 1 BEEF endogenous,in-man N=C(N)N/N=C/c1ccccc1-c1ccccc1 95598695 PHGFZVHWQGRFHO-LICLKQGHSA-N 238.294 2.171 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@]21C 169355825 IFXGCKRDLITNAU-OXDNQEBSSA-N 246.306 2.276 30 1 BEEF CCCC[C@H]1NC(=O)NC(C)=C1C(=O)CC 1772602738 WSOCKGUXHPSMOT-SECBINFHSA-N 224.304 2.111 30 1 BEEF CC#CC#CC=C1C=C[C@@]2(CCCCO2)O1 2356535257 RNEORCMLRJNFGE-CQSZACIVSA-N 214.264 2.380 30 1 BEEF C/C(=N\NCCCCc1ccccc1)C(=O)O 29226357 QFLQMBFPOXNTPX-RVDMUPIBSA-N 234.299 2.059 30 1 BEEF C=C1[C@H]2CC3=C(C)C(=O)O[C@@H]3C[C@@]2(C)C=C[C@H]1O 2356401618 KILGDXCTXYDZIZ-RGCMKSIDSA-N 246.306 2.132 30 1 BEEF CC1(C)[C@H]2CC=C(/C=N\n3cnnc3)[C@@H]1C2 33410082 XXGDBFBBQLDWKK-RVCWJPEXSA-N 216.288 2.104 30 1 BEEF C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O 169350639 GCACTZWWPFKQPJ-UHFFFAOYSA-N 228.247 2.446 30 1 BEEF C=C1C(=O)O[C@@H]2CC3=CC[C@H](O)[C@H](C)[C@@]3(C)C[C@H]12 238743486 BORFRTQGUUOAMV-PLNRXTSHSA-N 248.322 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2CC3=C[C@@H](O)C[C@H](C)[C@@]3(C)C[C@H]12 238753305 JQRIARDKEQLWOF-NOHWDTOCSA-N 248.322 2.211 30 1 BEEF CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(O)=CC1=O 2356496850 PNXMEBIHNJQEAZ-XPUUQOCRSA-N 206.241 2.266 30 1 BEEF C=CC/N=c1\c([N+](=O)[O-])c(O)oc2ccccc12 104066372 HKFDPYMKWNZZFZ-RAXLEYEMSA-N 246.222 2.133 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587258053 WKPKKUYTWCCEFT-GFCCVEGCSA-N 246.270 2.221 30 1 BEEF N#Cc1ccc(C(=O)c2ccnc(Cl)n2)cc1 1772585686 KQNJIOIMBMUBPH-UHFFFAOYSA-N 243.653 2.233 30 1 BEEF O=C(CCNc1cc(Cl)ccc1Cl)NO 1857633581 MZSIXICMZYRDTL-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF COc1ccc([C@@H](O)C2=CCCC2=O)cc1 8689789 VUXSKTNXBJRYBH-CYBMUJFWSA-N 218.252 2.018 30 1 BEEF CO[C@H]1CCC2=C(O1)C(=O)c1ccccc1C2=O 26167397 AQKOHADXDYMDEN-LLVKDONJSA-N 244.246 2.103 30 1 BEEF CCCc1[nH]c(=O)c(C#N)cc1-c1ccncc1 27715320 KALBBNASERLKTK-UHFFFAOYSA-N 239.278 2.261 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12 105357129 AGIQIKMGJVLKMA-KDBYPZKRSA-N 248.322 2.500 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C[C@H]12 238734748 KUQPXODYYPYTSX-WCPYMQEGSA-N 246.306 2.276 30 1 BEEF COC1=CC(=O)C(C)=C2C[C@@H](C)OC=C12 13462739 OUKVSYNLCDYHEH-SSDOTTSWSA-N 206.241 2.109 30 1 BEEF biogenic N#Cc1cccc(-n2cc(C(F)F)nn2)c1 28962859 KYLNOZXQNBKYGK-UHFFFAOYSA-N 220.182 2.077 30 1 BEEF C[C@@H]1CC/C(=N/Nc2nc(C(=O)O)cs2)C1 42966392 DPTVXTBYPWFRBX-CVUAEOEKSA-N 239.300 2.429 30 1 BEEF C=C/C=C\C=C\C#CC#C/C=C\COC(C)=O 238763014 USLMUFBQLLBZGE-DUXBEHHMSA-N 226.275 2.411 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)C[C@@H]3OCC(CO)=C3C[C@@H]12 2356684704 VCGAUTNMXOBELV-MFGQWXODSA-N 232.323 2.296 30 1 BEEF Oc1ccc(/C=N/Cc2cccnc2)cc1 98084341 RPJDUMWATYTIOM-OVCLIPMQSA-N 212.252 2.406 30 1 BEEF C[C@@H]1[C@H]2C=C(O)C(=O)[C@@H](C2=O)[C@H]1c1ccccc1 299815362 DVPJMMIMWMZLBX-PIEOMLNGSA-N 242.274 2.246 30 1 BEEF C[C@@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO 2356798523 SPWVRCPZVAYVRO-NRLMIDHWSA-N 234.339 2.422 30 1 BEEF CCCCCCCN1CCN=C1N(C)C 38144591 GXVVMIDTTWQZHB-UHFFFAOYSA-N 211.353 2.190 30 3 BEEF Cc1ccc(/C=N/Nc2cnccn2)s1 31871395 SUGRSOCDWSQXTJ-AWNIVKPZSA-N 218.285 2.293 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(O)CC=C(C)[C@H]21 238782389 KAMPINJSJRYFGQ-SFDCQRBFSA-N 246.306 2.132 30 1 BEEF CC[C@H](C)C1=C(OC)[C@@H](O)[C@@](C)(CC)C1=O 2356399390 UOZDDNRMIPAGFH-CKLFPEKLSA-N 226.316 2.293 30 1 BEEF C=C1C=C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12 2356515281 JCYJAIZLQCIHBH-LVKGZHTPSA-N 246.306 2.131 30 1 BEEF CCC=CC[C@@H]1C(=O)C=C[C@@H]1CC(=O)OC 2356573552 RRZQRPDFHNQSJD-MNOVXSKESA-N 222.284 2.277 30 1 BEEF OCCCC#CC#C/C=C/c1ccco1 33833571 GIDLUUBFEBRYSA-RMKNXTFCSA-N 200.237 2.072 30 1 BEEF biogenic,in-vitro O=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2C(=O)O 653803673 NITARRHHXRUUTN-UKRRQHHQSA-N 242.274 2.100 30 1 BEEF C=C(C#Cc1cc(Cl)ccc1OC)CO 587898628 JXXAHCSBESJEFD-UHFFFAOYSA-N 222.671 2.249 30 1 BEEF CC(/C=C/C(=O)NO)=C\c1ccc(N(C)C)cc1 26498433 QVAIQTXMOLILPY-XNCKMFOHSA-N 246.310 2.218 30 1 BEEF C/C=C(\NC(=O)CCCCCCC)C(=O)O 43322330 OOXHCIOTUVKGOX-WMZJFQQLSA-N 227.304 2.452 30 1 BEEF CC#CC(C)(C)OCN1C=CN(C)C1=CN=O 1857573572 OMARGPSQBCCDAP-UHFFFAOYSA-N 235.287 2.046 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@@](C)(O)C3=C[C@H]12 238743143 KNNACVQOIVOHPG-MELAJVIPSA-N 248.322 2.211 30 1 BEEF CC1=C2C=C(C(C)(C)O)C(=O)C[C@]2(C)CCC1=O 2356390894 MJSMRMKXUGPFBQ-HNNXBMFYSA-N 248.322 2.342 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@@H]12 6199943 FZSKLHDEGWSLTB-JHSUYXJUSA-N 248.322 2.211 30 1 BEEF in-man C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12 206404057 OSSDUQKWVVZIGP-GCJOFGIHSA-N 246.306 2.276 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@](C)(O)CC[C@@H]12 2356417496 CHVGBCCDTOGAFF-TZQJONAQSA-N 248.322 2.356 30 1 BEEF COc1ccc(Nc2nc(C#N)c(N)s2)cc1 1625489 OQUNZTFZBABXOM-UHFFFAOYSA-N 246.295 2.349 30 1 BEEF N#Cc1cccc(-c2cc(-n3ccnc3)ncn2)c1 4239474 KEKUABVFRALINE-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF CC(=O)C1=CC(=O)[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1 13335677 PWULEKRDNJYHCH-MRVWCRGKSA-N 236.311 2.032 30 1 BEEF biogenic O=C(O)C[n+]1cc2ccccc2c2ccccc21 169337953 DRTAWFZWPJFFFR-UHFFFAOYSA-O 238.266 2.365 30 1 BEEF CC1(C)CCC[C@@]12CCN1CCC(=NO)[C@H]12 2356612004 RFLXLPICOKHCNW-AAEUAGOBSA-N 222.332 2.491 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@@H]1CC[C@]2(C)O 2356742573 IBAQGJZDRXBUAW-PBOSXPJTSA-N 248.322 2.356 30 1 BEEF C=CCn1c(O)cc(=O)nc1S[C@H](C)CC 100490390 PXJPWNJSJXLYGY-MRVPVSSYSA-N 240.328 2.026 30 3 BEEF CCCC[C@@]1(C(=O)OCC)[C@H](C)CC=[N+]1[O-] 28958411 WNNFLVKKZAWUGI-PWSUYJOCSA-N 227.304 2.099 30 1 BEEF Cc1cccc(C#CCOc2cccnc2)n1 40567317 HVULWAKNHNMTTA-UHFFFAOYSA-N 224.263 2.216 30 1 BEEF CC1=C2C[C@H](C(=O)O)CC[C@H](C)[C@@H]2CC1=O 299828385 IFSIJANEHQYGIW-SFGNSQDASA-N 222.284 2.413 30 1 BEEF CC1=CC(=O)c2cc(O)c(C)cc2C1=O 2356804225 XSRVFUOQWQNTOZ-UHFFFAOYSA-N 202.209 2.026 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@]23C=CC(=O)[C@]13C 101830940 DAGAGXCQQYCLAE-GTJDOWJMSA-N 246.306 2.109 30 3 BEEF C(=N/Nc1cnc2ccccc2n1)\c1ccccn1 220282744 JXPKKVRUTJZIMP-RQZCQDPDSA-N 249.277 2.471 30 1 BEEF C=C(C)[C@H](O)COc1ccc(C/C=N\O)cc1 102822962 RYDLTTLOGVZOMQ-HRYODUOUSA-N 235.283 2.005 30 1 BEEF CN1C=CC=CC1=C1C(=O)c2ccccc2N1[O] 2356840131 MBZCUTBTSNQEQR-UHFFFAOYSA-N 239.254 2.262 30 1 BEEF C=CCN(C)[C@H](c1ccccc1)C1COCOC1 39215611 DMQAFVTVTOQICO-OAHLLOKOSA-N 247.338 2.466 30 1 BEEF C=CC(C)(C)OCN1C=CN(C)/C1=C/N=O 140605766 LEZVMXKSLIEBSX-NTMALXAHSA-N 223.276 2.209 30 1 BEEF CC(=O)OCC(=O)c1coc2cc(C#N)ccc12 587277914 AUFCYDIDGJBWHL-UHFFFAOYSA-N 243.218 2.050 30 1 BEEF CN1CC=C(C(=O)c2ccccc2)CC1 27653054 QWQLWKMZSOSBBK-UHFFFAOYSA-N 201.269 2.131 30 1 BEEF C#CCCCCN1C=CN(C)/C1=C\N=O 221051854 VRSUPYLJJFTWLE-ZHACJKMWSA-N 205.261 2.074 30 1 BEEF C#Cc1cccc(-c2nc3cc(=N)[nH]cc3[nH]2)c1 586879028 CKYJJEWLEPUFQV-UHFFFAOYSA-N 234.262 2.019 30 1 BEEF CC(C)OP(=O)(OC(C)C)[C@@H]1N[C@@]1(C)C#N 1857619307 IBUKREUGTUVHQG-UWVGGRQHSA-N 246.247 2.241 30 1 BEEF COc1ccc2c(c1C=CC(C)=O)OC(=O)CC2 2356453687 HPUXDMUGCAWDFW-UHFFFAOYSA-N 246.262 2.149 30 1 BEEF C=C[C@@H]([C@H](O)C(=C)C)C(C)(C)OC(C)=O 15121251 NONPMXXPXAQDJV-WDEREUQCSA-N 212.289 2.067 30 1 BEEF endogenous,in-man C=C1CCC(=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 39020933 QENSSLHXJBTFPU-KKQCIPQASA-N 248.322 2.500 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C[C@@H](C)C3=C[C@@H]12 85850060 DSTJGYCTYZXZNH-QZSOFHCFSA-N 246.306 2.420 30 1 BEEF in-man C/C=C/C#CC#C/C=C/C=C/CCCO 238743807 GSSKPCSIHXCRCA-MMOYHAHMSA-N 200.281 2.454 30 1 BEEF C[C@H]1C[C@H](O[C@@H]2C=CC(=O)[C@H](C)C2)C=CC1=O 238754300 AJRXCMFONRLPJH-WRWGMCAJSA-N 234.295 2.070 30 1 BEEF CCCC(=O)C1=C(O)C(C)(C)C(O)=CC1=O 238772723 QTASNIXUBFLXQO-UHFFFAOYSA-N 224.256 2.219 30 1 BEEF C/C(=N/N=C1\NC(=O)CS1)C1CCCCC1 299818829 AUDQMTZYFIQVAJ-JYRVWZFOSA-N 239.344 2.162 30 1 BEEF C=C(C)C[C@H](O)c1cc(C(=O)O)ccc1O 2356845513 OFPYYGDXSALPBI-NSHDSACASA-N 222.240 2.090 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]12C 14620097 IFXGCKRDLITNAU-QTRGNSQVSA-N 246.306 2.276 30 1 BEEF C#CCCCC[n+]1ccccc1CN=O 169713037 HPFNZVJFHHQLFW-UHFFFAOYSA-N 203.265 2.044 30 1 BEEF COC[C@H]1CCC[C@H]1c1ccc(C(=O)NO)cc1 1772575579 FSLVYYNKYSIGHI-OLZOCXBDSA-N 249.310 2.336 30 1 BEEF O/N=C1/c2ccccc2-c2nc3ccncc3nc21 1857576294 DGYKSZOQVJDTRZ-AQTBWJFISA-N 248.245 2.232 30 1 BEEF CC(O)=CC(=O)c1ccc([N+](=O)[O-])cc1 2356856371 SEYZPLYXAXMMKG-UHFFFAOYSA-N 207.185 2.239 30 1 BEEF Cc1ccc(/C(=N/NC(N)=S)C(C)C)cc1 1857745972 CXOOACDLEDZUJW-SDNWHVSQSA-N 235.356 2.188 30 1 BEEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@@]2(C)C=CC1=O 2356672818 ZEGCVEWSCPBQRU-RERXCJRKSA-N 244.290 2.196 30 1 BEEF CC(=CCc1cc2c(cc1O)CC(=O)C=C2)CO 2356353686 BNKPLHIVTXAWFZ-UHFFFAOYSA-N 244.290 2.012 30 1 BEEF CC(=O)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C 14587637 FDSNVAKZRJLMJN-CYLBZQBVSA-N 208.301 2.485 30 1 BEEF in-vitro CC(C)[C@H]1CCC(=O)C2=C1C(=O)[C@](C)(O)CC2 2356735465 BAUKKDGLVWSLSP-YMTOWFKASA-N 236.311 2.032 30 1 BEEF N#CCCOC(=O)C(C(F)(F)F)C(F)(F)F 3100050 WABLBISFYYMTLZ-UHFFFAOYSA-N 249.110 2.184 30 1 BEEF biogenic CN(C)C[C@H]1C[C@@H]1c1n[nH]c2ccc(C#N)cc12 28960001 LJOGQAFQXBMQQW-MNOVXSKESA-N 240.310 2.100 30 1 BEEF COc1cc(OC)c2c(C)c(C=O)oc2c1C#N 96933630 XTSDXXBJAMILJR-UHFFFAOYSA-N 245.234 2.443 30 1 BEEF C#CCN1CCC[C@@H](c2cccc(C#N)c2)C1 13738276 WIXVSIWFYYDDMJ-OAHLLOKOSA-N 224.307 2.371 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@]4(C)CC[C@@H]3[C@H]4C[C@H]12 238738891 ZXDUKNNJBHKCBX-ACBLYQCWSA-N 248.322 2.452 30 1 BEEF CC(=O)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356491271 FDSNVAKZRJLMJN-NWDGAFQWSA-N 208.301 2.485 30 1 BEEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1=O 2356690758 JCTYUEGJVULBEI-HKDSHFDBSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)CC=C(C)[C@H]3C[C@@H]12 85849757 SGRJYGRCAPBLSW-IHWVXMPCSA-N 248.322 2.211 30 1 BEEF in-man C=C(CN(C)C)c1nc2cccc([N+](=O)[O-])c2[nH]1 587189925 FAMNZEWZOVVRCS-UHFFFAOYSA-N 246.270 2.046 30 1 BEEF C=C(C)C(=O)CCC(C)=C[C@H]1C(=O)C(C)=C[C@H]1O 2356669948 TZSBAFUMFLJLRE-TZMCWYRMSA-N 248.322 2.364 30 1 BEEF CC1=CC(=O)[C@]2(C(=O)C1=O)[C@H](C)CC[C@@H]2C(C)C 2356806259 AFVDYMFHZHCPNX-HFAKWTLXSA-N 248.322 2.342 30 1 BEEF C[C@@H](C(=O)O)[C@H]1CCCC[C@@H](CS)C1=O 13599960 WGECAUDWTONXKZ-HRDYMLBCSA-N 230.329 2.012 30 1 BEEF C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 14453860 APMKESKZWHNIDJ-XLFUENPSSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C[C@@H](/N=C/c1cc(F)cc(Cl)c1O)C(=O)O 103197311 XMJJWRCFEBYEEI-PPFPWSOCSA-N 245.637 2.077 30 1 BEEF CC#CC#CC#C/C=C/C=C\CCCCO 221225506 PJFQPJRXYFAJFZ-OCBXPSTGSA-N 212.292 2.292 30 1 BEEF N#Cc1ccc2c(C(=O)c3cnccn3)coc2c1 587278614 UDGWSJUNJGAKOJ-UHFFFAOYSA-N 249.229 2.325 30 1 BEEF O=C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524283 LLONYYDAYUAQHE-SNVBAGLBSA-N 230.263 2.098 30 1 BEEF C=C(C)[C@@H]1Oc2ccc([C@@H](C)O)cc2[C@@H]1O 2356446275 DGYNFTPATSGSKV-JCOFBHIZSA-N 220.268 2.110 30 1 BEEF C=CCOn1c(C=C)nc2ccc(OC)cc21 5889604 PQWNYRZUJCWSBW-UHFFFAOYSA-N 230.267 2.303 30 1 BEEF O=C1CCCC(=O)C1=C(O)c1ccccc1 101605760 WUYUXKITFJSTFR-UHFFFAOYSA-N 216.236 2.278 30 1 BEEF C=C(C)[C@H]1Oc2ccc([C@H](C)O)cc2[C@@H]1O 238757637 DGYNFTPATSGSKV-AQUOVQTQSA-N 220.268 2.110 30 1 BEEF C[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 238771274 QKFUYQHESIDKSK-HIEKWVOZSA-N 248.322 2.355 30 1 BEEF C=C1C(=O)Oc2cc(OC)cc(OC)c2[C@H]1C 84704926 QWOOQKARHSUWED-ZETCQYMHSA-N 234.251 2.283 30 1 BEEF CC#Cc1nc2cc(F)c(F)c(F)c2[nH]1 587952785 BHPKCMWDTYOGLE-UHFFFAOYSA-N 210.158 2.352 30 1 BEEF C=C1[C@@H]2CC3=C(CO)COC3=C[C@]2(C)[C@H]2C[C@@H]12 2356518595 VUHYTYNZEJZNPT-NHULGOKLSA-N 230.307 2.422 30 1 BEEF OCC#Cc1ccccc1C#Cc1ccccc1 28648726 NTKGZWHBHPSDFW-UHFFFAOYSA-N 232.282 2.430 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@H]1C(=O)C=C[C@@]21C 238752536 BBHFOPJJLWLAGO-STPSCQJSSA-N 248.322 2.355 30 1 BEEF CC1(C)CCC[C@@]12CCN1CCC(=NO)[C@@H]12 2356612006 RFLXLPICOKHCNW-YPMHNXCESA-N 222.332 2.491 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12C[C@H]1C(C)=CC[C@@H]13 2356449191 DNIJEKGQVSVEIX-OBORUHMCSA-N 246.306 2.372 30 1 BEEF C#CCN(C)[C@H](C[18F])Cc1ccccc1 102905469 FPPVPPCQNSSPGJ-OBTQWQRRSA-N 204.279 2.132 30 1 BEEF CC1=CC(=O)C2=C(C)C=C[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 238731197 ZCQUVYYTTJUIOH-DMTCVQMQSA-N 244.290 2.196 30 1 BEEF CC=CC#CC#CC=CC=C[C@@H]1CC[C@H](O)O1 2356739134 CPWFLNIZUVXIDE-HUUCEWRRSA-N 228.291 2.179 30 1 BEEF N#Cc1ccc(-n2nc3c(c2O)SCC3)cc1 13536694 UCUQCVBJVHIQOV-UHFFFAOYSA-N 243.291 2.098 30 1 BEEF C/C(=N\OC[C@@H](C)O)c1ccc(Cl)cc1 169332863 NOJPBAWBQAIAEH-AHWGFSDVSA-N 227.691 2.461 30 1 BEEF C=C(CN(C)C)c1nc2cc(OC)c(C)cc2[nH]1 587191173 RBALXFNIWVKDES-UHFFFAOYSA-N 245.326 2.455 30 1 BEEF C=C(CN(C)C)c1nc2cc(OC)c(F)cc2[nH]1 587191638 WHCDTOKEAXGSQK-UHFFFAOYSA-N 249.289 2.285 30 1 BEEF CC(C)=C1CC[C@H](CN2CCCC2)C1=O 1626183 LAFVVTQGVJTXHL-LLVKDONJSA-N 207.317 2.398 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@]3(CO3)[C@H]21 5851803 OLYXVBVJXDUYAQ-CXOVXGEYSA-N 246.306 2.229 30 1 BEEF C/C=C\C#CC#C/C=C/C(=O)NCCC(C)C 13433370 BEAQKKODETVWOS-JWPKELMXSA-N 229.323 2.288 30 1 BEEF O=C1C=CO[C@H](/C=C/c2ccc3c(c2)OCO3)C1 84652440 GBASMZXXMVVEFQ-DPXBUVRWSA-N 244.246 2.300 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)[C@]23C=CC(=O)[C@]13C 256410985 DAGAGXCQQYCLAE-ARTPZAEPSA-N 246.306 2.109 30 3 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC(=O)C(=C)[C@@H]12 14454175 KNQLJJDOGQIMMT-XCCSTKFXSA-N 244.290 2.196 30 1 BEEF C=C1CCC[C@]2(C)C=C3OC(=O)C(C)=C3[C@H](O)[C@@H]12 219187058 XDZABWPBMGZKKO-VNHYZAJKSA-N 246.306 2.481 30 1 BEEF C=C1[C@H]2C[C@@H](C[C@@H]2CO)[C@@]1(C)CCC=O 2356611921 NWUPGTXURLYYPJ-LPWJVIDDSA-N 208.301 2.176 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)C1=CC=C(C)[C@@H]12 238760230 KIZFTYZOGYUOIN-GZCFXPHUSA-N 246.306 2.132 30 1 BEEF COc1cc(O)cc2c1C1(C=CC(=O)C=C1)CC2 238778113 YDQGBHYBGYGBPF-UHFFFAOYSA-N 242.274 2.280 30 1 BEEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@H]3[C@]2(O)OC 2356363223 KVDNDRKELNLBLO-OBPIAQAESA-N 208.301 2.334 30 1 BEEF C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@]2(C[C@H](C)C(=O)N2)C1 2356792692 KBKITRJCGPHIPB-ZZVJUGKHSA-N 247.338 2.232 30 1 BEEF C=CCN(C)CC#Cc1ccc(OC)cc1 203471508 ULMFBNNSOZJPGN-UHFFFAOYSA-N 215.296 2.165 30 3 BEEF CC1=NC2=CC=C3CC=CC(=O)[C@@H]3N2S1 101977847 UGZGIWMUTJSDMP-LLVKDONJSA-N 218.281 2.048 30 1 BEEF N#Cc1cnc(C#N)c(NC2CCCCCC2)n1 84567168 IXNRKWKFXURLKN-UHFFFAOYSA-N 241.298 2.355 30 1 BEEF C=C1[C@H](O)C[C@@H]2C[C@]3(C)CC[C@](C)(CO)[C@H]3[C@H]12 2356649463 NAKBMNLPWOICPI-PMXAPFLYSA-N 236.355 2.358 30 1 BEEF C[C@@H]1[C@@H]2O[C@@H]2[C@]23[C@H](C)C(C(=O)O)=C[C@@]2(C)CC[C@@H]13 2356799999 POHABXCDDHNVBF-NKUWNFEESA-N 248.322 2.467 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)CC[C@@H](C)[C@@H]3C[C@H]12 238788130 NDQHUIYPUSKCIU-RZJSXJPMSA-N 248.322 2.500 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(CO)=CC[C@H]12 257516313 PTSCCEBQBSUFRX-RBQFQAMWSA-N 248.322 2.069 30 1 BEEF endogenous,in-man C[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C=C1CO 2356729159 KKYSJNBNBZZINV-YGRLFVJLSA-N 218.296 2.407 30 1 BEEF CC(=O)OC/C=C/C#CC#Cc1ccccc1 5437750 JEAKICNMCJBNSA-RUDMXATFSA-N 224.259 2.161 30 1 BEEF CCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356808372 YSLKZSXJKBKPMF-UHFFFAOYSA-N 248.278 2.352 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@H]3C[C@H]12 101359129 WFHQPKSRGIPWQY-VUSVDTMBSA-N 246.306 2.276 30 1 BEEF CC1=Cc2c(cc(C)c(CCO)c2C)C1=O 238734757 KECWXIOSHQVURW-UHFFFAOYSA-N 216.280 2.438 30 1 BEEF Cc1cc2c(cc1C)C(=O)[C@H](C#N)CO2 29413743 XZNBMWWHJRQMSA-SECBINFHSA-N 201.225 2.018 30 1 BEEF C=C1C[C@@H](c2ccc(OC)cc2)N(C)C1=O 40918937 VPABOJRORKZEPO-LBPRGKRZSA-N 217.268 2.155 30 1 BEEF CCCN1CCO[C@@H](c2cc(O)cc(C#N)c2)C1 28957427 JQYNCOPZIHLBIW-CQSZACIVSA-N 246.310 2.047 30 1 BEEF O=C1C=C(O)C(=O)C(CCc2ccccc2)=C1O 14951891 OZTFBKUNJGXBOF-UHFFFAOYSA-N 244.246 2.025 30 1 BEEF CC1=CC(=O)C([C@@]2(C)CC(=O)CC2(C)C)=CC1=O 85636619 ZDVNWZXSNSTHPK-OAHLLOKOSA-N 246.306 2.406 30 1 BEEF endogenous,in-man O=C1Nc2ccccc2/C1=[N+](\[O-])c1ccccc1 1857655228 KNYZWNFXXATYAZ-DTQAZKPQSA-N 238.246 2.270 30 1 BEEF CC[C@H]1Oc2c(Cl)cccc2N(O)C1=O 33494418 RNCNJTOEZJHMGO-MRVPVSSYSA-N 227.647 2.233 30 1 BEEF O[C@@H]1CC[C@@H](/C=C/C#Cc2cccs2)OC1 263638007 QYGKLTYSOQEEBP-IYODYBDTSA-N 234.320 2.196 30 1 BEEF C=CC/N=C/C1=C(O)CC(C)(C)CC1=O 4094953 LCEGCCDAZKUHEY-MDWZMJQESA-N 207.273 2.444 30 1 BEEF Cc1c(C(=O)/C(C#N)=N/O)oc2ccccc12 49053533 FDLVSZCSDARVPZ-NTEUORMPSA-N 228.207 2.278 30 1 BEEF CC1=CC(=O)/C(=C(\O)c2ccccc2)C1=O 100487050 WJVJLHODFNMPPO-ACCUITESSA-N 214.220 2.054 30 1 BEEF CCC/C=C1\NC(=O)[C@H](c2ccccc2)C1=O 101502139 VVUJUFPWIRXLQG-UCQJPZFISA-N 229.279 2.153 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@H]3C[C@@H]12 898597 OVIILQQKQPCQTF-OKWIKPQFSA-N 248.322 2.211 30 1 BEEF biogenic CC1(C)CC(=O)C=C(OC(=O)C2CC2)C1 13836340 URYMCUXVCZBWKR-UHFFFAOYSA-N 208.257 2.213 30 1 BEEF N#Cc1cc(C#N)c(N2CCCC2)nc1Cl 58576310 WMQKQIANCLIHOB-UHFFFAOYSA-N 232.674 2.079 30 1 BEEF C=CCCc1nc2nc(O)nc(O)c2cc1CC 587562103 YHYDBSVEGLCIHZ-UHFFFAOYSA-N 245.282 2.117 30 1 BEEF O=C1C(C2=CC=C[CH]N2)=C(O)c2ccccc21 2356856391 UWAGOQFLMLMJRP-UHFFFAOYSA-N 224.239 2.357 30 1 BEEF C=C1C(=O)O[C@H](C)C[C@@H]1c1ccc2c(c1)OCO2 45284766 OUSHYAOFOQSCAT-KCJUWKMLSA-N 246.262 2.391 30 1 BEEF CC(C)(C)NC(=O)[C@@]1(/C=C/c2ccccc2)CO1 72172336 WGSHTUPXXLCYMB-BOLDSZDNSA-N 245.322 2.384 30 1 BEEF Cn1c(C#N)ccc1-c1ccc(O)cc1C#N 1772644422 QUCZEJFPUIVCKW-UHFFFAOYSA-N 223.235 2.141 30 1 BEEF CC1(C)C[C@@H]2C(=O)C(CO)=C3C=C[C@]3(C)[C@@H]2C1 2356701247 ZGTZSGIXXBGDHD-UAKXVISKSA-N 232.323 2.487 30 1 BEEF CC(C)[C@H](C)NC(=O)[C@@H](C#N)C(C)(C)C 103179560 FYPOEIMSSSIZFZ-VHSXEESVSA-N 210.321 2.333 30 1 BEEF C=C1CC[C@H](C(C)C)C(=O)C[C@H](O)CC[C@H]1O 2356794099 HSTUJTMDFYTISV-JHJVBQTASA-N 240.343 2.070 30 1 BEEF C=C1[C@H](C)CC[C@@H]2O[C@@H]3COC(=O)C3=CC[C@H]12 2356797847 ONMNYYBTYYSWNB-HMHPOGMRSA-N 234.295 2.229 30 1 BEEF C[C@@H]1[C@@H]2O[C@@H]2[C@]23[C@H](C)C(C(=O)O)=C[C@@]2(C)CC[C@H]13 2356800001 POHABXCDDHNVBF-XRAMBDFMSA-N 248.322 2.467 30 1 BEEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1 2356811123 BEIBMEWWUFQYTQ-RDBSUJKOSA-N 246.354 2.266 30 1 BEEF C=C1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 85855379 NMUKFBVCUMTQOB-LQSBQDLSSA-N 248.322 2.067 30 1 BEEF in-man C=C1C(=O)O[C@@H](C)C[C@H]1c1ccc2c(c1)OCO2 45284772 OUSHYAOFOQSCAT-GZMMTYOYSA-N 246.262 2.391 30 1 BEEF C=C1CC[C@H]2[C@H]1CC1=C(C)C(=O)OC1=C[C@@]2(C)O 238768213 JMOYGQYPTBDGQO-ITDIGPHOSA-N 246.306 2.481 30 1 BEEF C=C(C)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 14586295 XZCVMNQLRNHDOD-JTQLQIEISA-N 246.306 2.447 30 1 BEEF in-vitro CCCC/N=C(\N)NC(=O)OCc1ccccc1 199560515 OXAVAYBHYWQUDR-UHFFFAOYSA-N 249.314 2.028 30 3 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@H]12 1752350 OVIILQQKQPCQTF-WHRXGGIHSA-N 248.322 2.211 30 1 BEEF C#CCN(C)[C@@H]1CCC2=C(CCCC2=O)C1 27653885 VSENRWBXNRWCMN-GFCCVEGCSA-N 217.312 2.154 30 1 BEEF CC1=C2C[C@H]3O[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 238742099 LFNWHSXPVWSOHN-AEICYEGWSA-N 234.295 2.062 30 1 BEEF C[C@@H]1C[C@H](O)[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)C2(C)C 2356801614 QSFFRZSIPNECKW-NOECQUDJSA-N 234.339 2.421 30 1 BEEF CCCN1CCO[C@@H](c2ccc(O)c(C#N)c2)C1 28957458 ZNLXXODVWATRGR-CQSZACIVSA-N 246.310 2.047 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1cccc2nccnc12 84652007 WELYTQPQVYNICP-SXGWCWSVSA-N 229.283 2.358 30 1 BEEF C=C1C[C@@H](O)C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12 33830284 VPOHGVWBUPKXAL-IKVITTDRSA-N 248.322 2.356 30 1 BEEF biogenic,in-vitro C=CCN1C(=O)CS/C1=N/c1cccc(O)c1 61688163 MPWPVTZWXNZDSQ-OUKQBFOZSA-N 248.307 2.141 30 1 BEEF CCCCCCCCCC(=O)OC(CO)CO 85809181 IYVVKFYDGRJWTR-UHFFFAOYSA-N 246.347 2.024 30 1 BEEF in-vitro CC(C)=CCCC(=O)[C@H]1CC(=O)C(C)=C[C@@H]1O 238769968 JNUNRBYCGBPDEZ-RISCZKNCSA-N 236.311 2.198 30 1 BEEF Cc1c(C#N)cn(-c2ccccc2)c1C(=O)O 9023 KIRMQIIBKJIVDU-UHFFFAOYSA-N 226.235 2.356 30 1 BEEF C[C@]12CC[C@H](O)C[C@]1(C=O)CC=C1CC[C@H]12 27560596 OXLGUMPVPZLFKY-DGAVXFQQSA-N 220.312 2.463 30 1 BEEF C#CCN(C)CC(=C)c1ccccc1F 299853399 KAAVQLSXOAYTST-UHFFFAOYSA-N 203.260 2.404 30 1 BEEF C=C1C(=O)O[C@H]2CC[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 238767956 VKYKPIJTOAOAIG-MPLKPFFPSA-N 236.311 2.045 30 1 BEEF C=CC[C@H](C)c1ccc2c(O)nc(O)nc2n1 587561138 LTYKHPDTSSNEBQ-ZETCQYMHSA-N 231.255 2.116 30 1 BEEF C=C1CCC[C@]2(C)C[C@]3(O)NC(=O)C(C)=C3C[C@@H]12 2356575506 PTGZLHORGUHTGU-NILFDRSVSA-N 247.338 2.278 30 1 BEEF CO/N=C(/C[n+]1ccccc1)c1ccc(C)cc1 28343322 XSOZHYIEKMWPRS-NXVVXOECSA-N 241.314 2.333 30 1 BEEF CC(=O)OCC1=CC(=O)[C@H](C(C)C)CC1 14488048 HJZUEQSIDSRXFD-NSHDSACASA-N 210.273 2.111 30 1 BEEF C=C(CN(C)NC)c1ccc(Cl)cc1 19172488 MJLHLNBIDUMCSG-UHFFFAOYSA-N 210.708 2.419 30 1 BEEF CC1=COC2=CC(=O)C(=O)c3cccc1c32 28565057 PQHBLQGHEOADHW-UHFFFAOYSA-N 212.204 2.184 30 1 BEEF CC1(C)CC2=C(O1)c1ccccc1C(=O)C2=O 28870999 DMSVAEFGRLMACV-UHFFFAOYSA-N 228.247 2.362 30 1 BEEF N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1 95590111 IQZVDELBKPBSMX-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF O=C(O)/C(O)=C/C(=O)c1ccc(Cl)s1 3595906 HANSFLGHGGJHHO-HYXAFXHYSA-N 232.644 2.111 30 1 BEEF CC(=O)C1=C[C@]2(C)[C@H](CC[C@H](O)[C@@H]2C)C1 15200414 GBUDXEBRIWMUIF-MHNYQROPSA-N 208.301 2.319 30 1 BEEF endogenous,in-man C=CCOC1=C(C)C(=O)C(=O)c2ccccc21 72105924 ZUJLGSXNLUTARO-UHFFFAOYSA-N 228.247 2.386 30 1 BEEF C=CC[C@H]1C(=O)C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2CC=C 169352493 UPLVKAIEEBRSIP-SYLRKERUSA-N 220.312 2.341 30 1 BEEF C=CC[C@@](C)(N)c1nc2cccc(O)c2[nH]1 587258067 XDQWYZVSQZXVRE-GFCCVEGCSA-N 217.272 2.019 30 1 BEEF CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650154 GBVJXFWTQJGTHU-UHFFFAOYSA-N 248.307 2.005 30 1 BEEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 31166104 APMKESKZWHNIDJ-KMCWBVRRSA-N 248.322 2.211 30 1 BEEF CC1(C)CC2=CC(=O)C[C@]3(C)C[C@H](O)O[C@]23C1 38675119 QBGYJNKKYZQCQG-MRVWCRGKSA-N 236.311 2.189 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C(=C[C@@H]12)[C@@H](C)CC[C@H]3O 14452583 FRNIMDDQCZHAFA-FJKOOJNLSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C#CCC#CCN/N=C/Cc1ccc(Cl)cc1 40836458 SYASFDVJJMXELR-SFQUDFHCSA-N 244.725 2.485 30 1 BEEF C#CCN(C(C)=O)[C@H](C)Cc1ccccc1 2356830546 JJOSIKPABYYKOP-GFCCVEGCSA-N 215.296 2.099 30 1 BEEF O/N=C/c1ccc[n+](CCCc2ccccc2)c1 40865044 XJKTYZWDJRWVBE-FOWTUZBSSA-O 241.314 2.415 30 1 BEEF N#Cc1cccc(-c2ncn(-c3cccnc3)n2)c1 103224484 ATFDJCYIQAIDAA-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF N#C[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccccc12 653915604 CEYYUSRMTXYKIV-GOMXZESMSA-N 236.274 2.222 30 1 BEEF CCCCCCCCCC=C[C@@H](O)[C@H](N)CO 2356720264 VDRZDTXJMRRVMF-ZIAGYGMSSA-N 243.391 2.364 30 1 BEEF CC1=C2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)C=CC1=O 238732348 IAFLATQAKKHUAC-IKECWLCDSA-N 246.306 2.420 30 1 BEEF C=C/C=C\C=C/C#CC#C/C=C\COC(C)=O 238762991 USLMUFBQLLBZGE-GTKJMRJBSA-N 226.275 2.411 30 1 BEEF C=CCCCC=CCC#CC#CC(=O)CCO 2356487011 LNMMPXVGEQNEFP-UHFFFAOYSA-N 230.307 2.247 30 1 BEEF O[C@H]1CC[C@H](C=CC#Cc2cccs2)OC1 2356489283 QYGKLTYSOQEEBP-RYUDHWBXSA-N 234.320 2.196 30 1 BEEF CC(C)[C@@H]1CC[C@H](O)[C@@H]2CC[C@H](C=O)[C@@H]12 2356727546 PLLSZDUGGPZQOO-MOLYVOAJSA-N 210.317 2.255 30 1 BEEF N#Cc1cccc(-n2nc3c(c2O)SCC3)c1 13536711 FSVRZNNRTWZXNC-UHFFFAOYSA-N 243.291 2.098 30 1 BEEF C=C[C@H](OC(C)=O)c1ccccc1OC(C)=O 28137994 VHPQXBWVICRDHD-LBPRGKRZSA-N 234.251 2.402 30 1 BEEF O=C(CCCCCc1nc2ccccc2[nH]1)NO 96914750 INFUIHJYLUIGRL-UHFFFAOYSA-N 247.298 2.171 30 1 BEEF CCCC=C1OC(=O)[C@@]23C=CCC[C@]12O3 2356374227 QNHJCUSLWGNCOQ-RYUDHWBXSA-N 206.241 2.085 30 1 BEEF C/C=C/C(=O)OCC1=CCC(C)(C)CC1=O 27657397 SBILYBYVAZOKLZ-SNAWJCMRSA-N 222.284 2.421 30 1 BEEF CC[C@@H]1Oc2c(Cl)cccc2N(O)C1=O 33494416 RNCNJTOEZJHMGO-QMMMGPOBSA-N 227.647 2.233 30 1 BEEF CCCCCCCCNC[P@](=O)(O)CN 225352506 UFSDACCZRUHTFK-UHFFFAOYSA-N 236.296 2.081 30 1 BEEF C=CC(=C)CC[C@@H](OC(C)=O)C(C)(C)O 238766739 HQHGKHXLFLLQCM-LLVKDONJSA-N 212.289 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)CC[C@H]12 238780368 PLSSEPIRACGCBO-NTASLKFISA-N 248.322 2.211 30 1 BEEF CC#Cc1nc2cc(Br)ncc2[nH]1 587953521 MSLHLMPASJFMMB-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213 205701343 DAGAGXCQQYCLAE-ZGUIWYIASA-N 246.306 2.109 30 3 BEEF O=C(/C=C/c1ccccn1)c1occc1O 103176783 TUHHUDQZNIVEOZ-SNAWJCMRSA-N 215.208 2.276 30 1 BEEF C/C(=N\OCCO)c1ccc(Cl)s1 169332829 ZSEKLOFYKRNOPS-UXBLZVDNSA-N 219.693 2.134 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)C(=O)C[C@@H]12 207413314 HFEIGOVBMFYQTI-WUGNMRFOSA-N 246.306 2.276 30 1 BEEF C=C(CN(C)C)c1nc2ccc(F)c(F)c2[nH]1 587190190 HRXWZJSRXYBSHW-UHFFFAOYSA-N 237.253 2.416 30 1 BEEF CC1(C)C2=C(C[C@@H]1O)C(=O)c1ccccc1C2=O 2356512302 XSEDQXODSZOFLR-NSHDSACASA-N 242.274 2.153 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C[C@H](C)C3=C[C@@H]12 85850063 DSTJGYCTYZXZNH-JPRMETQZSA-N 246.306 2.420 30 1 BEEF in-man C=CC[C@@H]1N=C[C@@H]2C[C@H]1CN1C(=O)CCC[C@H]21 238753626 FDUAWCHYWSUMPC-ZDEQEGDKSA-N 232.327 2.033 30 1 BEEF N#Cc1cc(-c2cccc3ncnn23)cs1 1772611998 HLUVSVVHKNYNGT-UHFFFAOYSA-N 226.264 2.329 30 1 BEEF CC1=C2C[C@@H]3O[C@@H]3[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1 2356442014 LFNWHSXPVWSOHN-RVHRJHATSA-N 234.295 2.062 30 1 BEEF C[C@H]1CCC/C(=C/[C@@H]2CCCN2C)C1=O 13554137 DTYUINVVIMERIJ-JHSTVQJJSA-N 207.317 2.396 30 1 BEEF CC(=CC#CC#Cc1ccccc1)[S@@](C)=O 2356573242 GIOOPHSBVDOKNU-MRXNPFEDSA-N 228.316 2.324 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213 101830944 DAGAGXCQQYCLAE-KHEJCETJSA-N 246.306 2.109 30 1 BEEF C[C@@H]1CC=C2[C@@H]3C1=C[C@H](O)[C@@]3(C=O)CC2(C)C 238761639 XDBPRDMNIFDILA-IRIUXVKKSA-N 232.323 2.485 30 1 BEEF CC#Cc1nc(Nc2ccccc2)[nH]c2ncnc1-2 1772627613 CHJMRXSMMTXVCJ-UHFFFAOYSA-N 249.277 2.420 30 1 BEEF CCCCCCCSC(=S)NN 140955644 WJKDMCVRSZPHOA-UHFFFAOYSA-N 206.380 2.438 30 1 BEEF O=C1C=C(OC(=O)c2ccccc2)CCC1 391471 OBDRHMVLOOMVQK-UHFFFAOYSA-N 216.236 2.480 30 1 BEEF C=CCn1ncc2c(CC)ncn2c1=S 29413312 TVQQBVKWDOOAMT-UHFFFAOYSA-N 220.301 2.009 30 1 BEEF CCc1cccc([C@]2(C)OC(C(=O)O)=CC2=O)c1 38151399 HUOYXUKHQBGESB-AWEZNQCLSA-N 246.262 2.032 30 1 BEEF C#CC[C@@H](CCC)OCN1C=CN(C)C1=CN=O 1857539796 WXAQWLKLTGJRKY-LBPRGKRZSA-N 249.314 2.436 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C[C@@H]12)[C@H](C)CC[C@@H]3O 85851473 FRNIMDDQCZHAFA-WHOUDRSTSA-N 248.322 2.211 30 1 BEEF in-man NC(=S)N/N=C/c1ccc(F)c2ccccc12 1772635925 MLZZUCDETBFSRU-VIZOYTHASA-N 247.298 2.146 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@H]3C[C@H]12 2356510077 NDQHUIYPUSKCIU-GTLXJZANSA-N 248.322 2.500 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C 13372909 FBOYWVLRAOXKAS-QBOXMOKDSA-N 236.355 2.357 30 1 BEEF biogenic CC(=O)OC/C=C(\C)C(=O)CC=C(C)C 14448141 UBGDUCGBGYILTH-JXMROGBWSA-N 210.273 2.421 30 1 BEEF C=CC[C@]1(C)C(=O)O[C@H](C(C)(C)C)C[C@H]1O 2356573152 BGMGGJVWSQUKQA-NRUUGDAUSA-N 226.316 2.291 30 1 BEEF C#CCN(C)Cc1cc2cc(OC)ccc2n1C 29414051 VIQUFMLYRNORQX-UHFFFAOYSA-N 242.322 2.252 30 1 BEEF O=C1C=CO[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 84652441 GBASMZXXMVVEFQ-JWPFQLSCSA-N 244.246 2.300 30 1 BEEF C#CCn1ccc(=O)c2ccc(Cl)cc21 2178320222 QRUGPXXMGJHCTC-UHFFFAOYSA-N 217.655 2.288 30 1 BEEF CC#CC#CC#CCC=CCCCOC(C)=O 2356750839 HLXDBUZUGXAMOV-UHFFFAOYSA-N 228.291 2.306 30 1 BEEF CCCCCCC/C(O)=C1/C(=O)CN(C)C1=O 101829159 IYZIXWVFFPDZNA-ZRDIBKRKSA-N 239.315 2.200 30 1 BEEF CCCCCC[C@H]1OC(=O)C(C(C)=O)=C1O 105578856 AVSUKYLMADAHPX-SECBINFHSA-N 226.272 2.283 30 1 BEEF CC1=CC(=O)CC(C)(C)[C@]12CC[C@@](C)(O)O2 218565637 YAZKQQFIRYUXBI-STQMWFEESA-N 224.300 2.189 30 1 BEEF C#CCN(CC=C)Cc1ccc(OC)cc1OC 203471159 YJXLCZXKFDOAHH-UHFFFAOYSA-N 245.322 2.325 30 3 BEEF CC1=CC2=C(OC1)C(=O)c1ccccc1C2=O 14592463 SKIXTXITBPZXAD-UHFFFAOYSA-N 226.231 2.296 30 1 BEEF CC1=CC(=O)C([C@]2(C)CC(=O)CC2(C)C)=CC1=O 95619391 ZDVNWZXSNSTHPK-HNNXBMFYSA-N 246.306 2.406 30 1 BEEF endogenous,in-man COC1=C(C)C(=O)c2[nH]c3ccccc3c2C1=O 103288354 CPWQXXPTIQPYTN-UHFFFAOYSA-N 241.246 2.467 30 1 BEEF C=CC#CC#CC(=S)/C=C\C(=S)C#CC 238783521 LCXNYGDEHZJSJZ-KHPPLWFESA-N 228.341 2.499 30 1 BEEF C1=C/C(=C2/C=CN(C3CC3)CC2)[S+]=C1 377500287 STQAFLQFDFMZMO-ZRDIBKRKSA-N 204.318 2.077 30 1 BEEF CC(C)CC(=O)O/N=C/c1ccc(O)cc1 34633619 BJCRWQIVPYXUIB-MDWZMJQESA-N 221.256 2.315 30 1 BEEF C[C@H]1CC/C(=N/Nc2nc(C(=O)O)cs2)C1 42966394 DPTVXTBYPWFRBX-RXJHUVBLSA-N 239.300 2.429 30 1 BEEF C[C@@H](/N=C/C=C/c1ccccc1)C(=O)O 653702464 ZJPIUTUSHYGHCZ-ARMVSEAESA-N 203.241 2.244 30 1 BEEF Cc1cc([C@H](C#N)c2ccccc2)n2ncnc2n1 1350916 XAIXXRRMUITDRQ-GFCCVEGCSA-N 249.277 2.088 30 3 BEEF COc1ccc(C2=NO[C@@H](C#N)CC2)cc1OC 40913891 AUISFCIZRVTIDY-SNVBAGLBSA-N 246.266 2.110 30 1 BEEF CC#Cc1nc2c(C)cnc(Cl)c2[nH]1 587953209 HKTWKGFMZLOHLL-UHFFFAOYSA-N 205.648 2.291 30 1 BEEF C=C(C)[C@]1(OC(C)=O)CC=C(C)C(=O)C1 2356770715 GEACSAQGZQDKCB-LBPRGKRZSA-N 208.257 2.174 30 1 BEEF CCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C 13816517 QRTHXPXYLROHJW-LBPRGKRZSA-N 248.282 2.229 30 3 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC=C(C)[C@]1(O)CC=C(C)[C@H]21 14454073 KAMPINJSJRYFGQ-KYEXWDHISA-N 246.306 2.132 30 1 BEEF C(#Cc1n[nH]c2ccccc12)c1cccnc1 66263425 GZOXBNAYOLYVTR-UHFFFAOYSA-N 219.247 2.358 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(C)=C[C@@H](O)[C@@H]12 238759926 PJSJOBWZHSICRC-FDFVQJQPSA-N 248.322 2.067 30 1 BEEF CC#Cc1ccc(C#CC2=C[C@H](O)CS2)s1 13480228 JRYKFGOXDZYEJZ-JTQLQIEISA-N 246.356 2.463 30 1 BEEF biogenic C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 14619587 VKILWIKFZQHLPU-BDWDCIJZSA-N 246.306 2.276 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC[C@H]12 207194497 QRVGCXGOIPXKQE-WHRXGGIHSA-N 248.322 2.211 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc(Cl)ncc2[nH]1 587257487 BOSVLQSUAAJBQV-LLVKDONJSA-N 236.706 2.361 30 1 BEEF CCS/C(N)=N/c1ccc([N+](=O)[O-])cc1 13762701 CMJTUOKYBWPKPX-UHFFFAOYSA-N 225.273 2.294 30 1 BEEF CCO/C(O)=C(/C=N/c1ccccc1)[N+](=O)[O-] 101693798 PKBPJRVNRABPBT-WROCRQLKSA-N 236.227 2.429 30 1 BEEF C=C1C(=O)O[C@@H]2C=C3CC[C@H](O)[C@H](C)[C@@]3(C)C[C@H]12 238780059 NIJNHMAXAKFJNG-PLNRXTSHSA-N 248.322 2.211 30 1 BEEF C=CCC(C)(C)c1nc2cc[nH]c(=N)c2[nH]1 587954098 CEXAUSSNJNACAO-UHFFFAOYSA-N 216.288 2.224 30 1 BEEF CC1(C)CC2=NOC(=O)C2=C(c2ccco2)O1 1772637287 LBBPSNXUDFQOPL-UHFFFAOYSA-N 233.223 2.102 30 1 BEEF COc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1 1857579739 JHGFDXDRIKTXIY-CMDGGOBGSA-N 248.278 2.386 30 1 BEEF CC(C)(C)/N=C(\NC#N)Nc1ccc(C#N)cc1 3935235 VUTFALFOMNJMQI-UHFFFAOYSA-N 241.298 2.195 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@H]3[C@]3(C)C[C@@H]3[C@@H]12 40421191 KTTIHIGGDOOVBX-UVBAXCRRSA-N 244.290 2.030 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12C 238769750 IFXGCKRDLITNAU-ZVSUEUGTSA-N 246.306 2.276 30 1 BEEF CCCCC[C@H](O)C#CC#C[C@H](O)CC(C)C 473129019 DRSKNUKUKIBZIL-GJZGRUSLSA-N 236.355 2.341 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cc[nH]n1 587912501 QKUCDUBHQZOGNI-UHFFFAOYSA-N 232.670 2.472 30 1 BEEF COc1ccc2nc(C#Cc3ccccc3)[nH]c2n1 587953609 NKFUCELGHQIMPI-UHFFFAOYSA-N 249.273 2.366 30 1 BEEF C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1O 13385114 RTRVCYIIGONVTB-QWHCGFSZSA-N 248.278 2.268 30 1 BEEF biogenic Cc1nc(C#Cc2ccccn2)cs1 13492927 BQDSXKBRSCMFRW-UHFFFAOYSA-N 200.266 2.246 30 1 BEEF in-vivo Cc1cccc(C#Cc2cncc(C#N)c2)n1 49784837 ZWOWJRDKGWIZDL-UHFFFAOYSA-N 219.247 2.057 30 1 BEEF in-vivo CCC#CCOC(=O)c1csc(CC)n1 82075061 UQKZSWYURBSGFV-UHFFFAOYSA-N 223.297 2.276 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3[C@@H](C[C@H](O)[C@@H]3C)C(=C)CC[C@H]12 2356730408 DNYGRDBARHAWAJ-XNBXPENISA-N 248.322 2.067 30 1 BEEF C=C1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O 2356390410 BEIMNMGGOHUFML-ILOGHGLZSA-N 236.311 2.045 30 1 BEEF C=C[C@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@H](C)C2 2356406280 SBVXFBLZBDSLKP-YYHMBLRTSA-N 244.338 2.346 30 1 BEEF C[C@@H]1CCC/C(=C\[C@@H]2CCCN2C)C1=O 13554132 DTYUINVVIMERIJ-ZYHQFBDJSA-N 207.317 2.396 30 1 BEEF CN1CCC2(CC1)OC(c1ccccc1)=CC2=O 26274181 XFXRVZLQXHZEKV-UHFFFAOYSA-N 243.306 2.091 30 1 BEEF C=C(CO)c1cc2cc(C(C)=O)c(O)cc2o1 238745076 KXEPUFZZWDWJHJ-UHFFFAOYSA-N 232.235 2.347 30 1 BEEF biogenic CCCCC[C@@H](O)/C=C/C#CC#C/C=C\CO 238771328 TXEUXMADTKQADQ-QNIVMTLBSA-N 232.323 2.039 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cn[nH]c1 587910137 LQABRSPQKFXOKP-UHFFFAOYSA-N 232.670 2.472 30 1 BEEF CC1=CC(=O)C=C(O)/C1=C/NCc1ccco1 100572820 YUMSJPADRBWFTJ-XYOKQWHBSA-N 231.251 2.224 30 3 BEEF CC(=O)CCC1=C(C)C[C@@H](O)C[C@@]1(C)C=O 13333956 MNRULFGPFIQZKT-YPMHNXCESA-N 224.300 2.032 30 1 BEEF biogenic CC(C)C1=Cc2cccc(C(=O)O)c2C(=O)C1=O 13821909 CZDJBNCJQZZDEM-UHFFFAOYSA-N 244.246 2.190 30 1 BEEF N#Cc1ccc2ccn(-c3ccncn3)c2c1 95601844 UEFHTYPBBKKXNA-UHFFFAOYSA-N 220.235 2.292 30 1 BEEF CC/N=C/c1[nH]c(-c2ccc[nH]2)cc1OC 103625315 WUQYWAZRDRWKFZ-MDWZMJQESA-N 217.272 2.457 30 1 BEEF CC=CC=Cc1ccc(C#C[C@H](O)CO)s1 2356331996 YETNYUICODKDQJ-NSHDSACASA-N 234.320 2.042 30 1 BEEF C=C(C)[C@H]1Cc2cc(C(=O)[C@@H](C)O)ccc2O1 2356427685 JNSXRUWGNZDKRT-NOZJJQNGSA-N 232.279 2.130 30 1 BEEF CC#CC#CC/C=C/C=C/C(=O)NCC(C)C 14825586 LFYBJVLJNNOYNG-HULFFUFUSA-N 229.323 2.288 30 1 BEEF endogenous,in-man N#Cc1ccc(Nc2ccccc2C(N)=O)cc1 95580017 ZKBXRAZMGYCNSL-UHFFFAOYSA-N 237.262 2.401 30 1 BEEF ON=CCc1cc(-c2ccccc2)no1 2356467728 BGOQGLQNKKGHSE-UHFFFAOYSA-N 202.213 2.344 30 1 BEEF O=C1C=CC(=CNC2CCCCC2)C=C1 104031903 RLTBANDQOALJBW-UHFFFAOYSA-N 203.285 2.488 30 3 BEEF C/N=C(/NC)N1Cc2cccc3cccc(c23)C1 27768352 NDDWQZYCAZDNEH-UHFFFAOYSA-N 239.322 2.361 30 1 BEEF CC(=O)CCC1=C(O)C(=O)c2ccccc2C1=O 29124359 GKCMTPPTMYVLHO-UHFFFAOYSA-N 244.246 2.247 30 1 BEEF CC(C)(C)NC(=O)[C@]1(/C=C/c2ccccc2)CO1 72172335 WGSHTUPXXLCYMB-FEAKQIBJSA-N 245.322 2.384 30 1 BEEF C[C@H]1[C@@H]2C[C@H]([C@H](CN(C)C)/C2=N\O)C1(C)C 100554154 RBUXPEMEPZKZHZ-BUDOCHIOSA-N 224.348 2.306 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@@]12C 169355824 IFXGCKRDLITNAU-BGDVKMHASA-N 246.306 2.276 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@H]3OCC(CO)=C3C[C@@H]12 238732946 VCGAUTNMXOBELV-COWZWYNKSA-N 232.323 2.296 30 1 BEEF C=C(CN(C)C)c1nc2cncc(Cl)c2[nH]1 587189687 COTADBRIJBIRBK-UHFFFAOYSA-N 236.706 2.186 30 1 BEEF CC#Cc1nc2cc(Br)cnc2[nH]1 587953180 HEVAUBYWUHBUQK-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF O[C@@H]1CC[C@H](C=CC#Cc2cccs2)OC1 2356489281 QYGKLTYSOQEEBP-NEPJUHHUSA-N 234.320 2.196 30 1 BEEF COc1cc(C=C(C)C(C)=O)cc(OC)c1O 2356727536 KLZSQLOZYREJNN-UHFFFAOYSA-N 236.267 2.402 30 1 BEEF CC#CC#CC#C/C=C/COC(=O)CC(C)C 13434011 HOEIICCTJPXURG-ZHACJKMWSA-N 228.291 2.162 30 1 BEEF C[C@H]1CCC/C1=N/Nc1nc(C(=O)O)cs1 101872596 POKCKRVDAQHLEN-RXJHUVBLSA-N 239.300 2.429 30 1 BEEF CC(C)(C)C1=CC(=O)[C@H](C(C)(C)C)C(=O)C1=O 199872020 JAAHDOGQEHIZGY-JTQLQIEISA-N 236.311 2.342 30 1 BEEF C=C(C)C(=O)CC/C(C)=C/COC(C)=O 218465727 BKMQRRNEIDLVIL-JXMROGBWSA-N 210.273 2.421 30 1 BEEF N#Cc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587969457 TUGGKVHXBPDMCS-ZPUQHVIOSA-N 239.234 2.089 30 1 BEEF CC1=C2C[C@@H]3O[C@@H]3[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1 2356442013 LFNWHSXPVWSOHN-OIRDMMCXSA-N 234.295 2.062 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccoc2)n1 26276419 VAACOMXAXCIYGY-CHHVJCJISA-N 233.271 2.397 30 1 BEEF CCCCCCCCNC(=O)[C@@H]1CCOC1=O 73141514 CTLKKABCMYKWTH-NSHDSACASA-N 241.331 2.026 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12 238733920 DCKYPAZZUYXYTC-BPKGBABQSA-N 248.322 2.500 30 1 BEEF N#Cc1cc(Cl)c2[nH]c([C@H]3CC[C@@H]3N)nc2c1 587247074 UNGHIAKMBALTIA-CBAPKCEASA-N 246.701 2.293 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@]3(C)C[C@@H]2OC1=O 2356306241 IPLQXJVVFIYNPN-NURSFMCSSA-N 232.279 2.174 30 1 BEEF CC1=C2C[C@H](C(=O)O)CC[C@H](C)[C@H]2CC1=O 2356747301 IFSIJANEHQYGIW-FXBDTBDDSA-N 222.284 2.413 30 1 BEEF C[S+](C)c1ccc2cc(O)c(O)cc2c1 27734138 YOTQTVVLDUCMDN-UHFFFAOYSA-O 221.301 2.488 30 1 BEEF O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)CCCC2 1857636147 VYSVNBRAGAXBGS-JYRVWZFOSA-N 246.262 2.275 30 1 BEEF CC#CC#CC#CC=CC=CCCCCO 2356607084 PJFQPJRXYFAJFZ-UHFFFAOYSA-N 212.292 2.292 30 1 BEEF C=CCn1c(C2=NCCN2)cc2ccccc21 16283 CUOQKQBYZYMBSP-UHFFFAOYSA-N 225.295 2.177 30 1 BEEF N#CC1(C#N)[C@@H]2C=C[C@@H]([C@@H]3C=CC[C@@H]32)C1(C#N)C#N 16999494 CYSTZUCLHDKJNU-MROQNXINSA-N 246.273 2.062 30 1 BEEF COc1cc2cc(C(=O)NO)sc2cc1C 96924292 WRLSRVMAOIUZCS-UHFFFAOYSA-N 237.280 2.337 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)CC[C@@H]3O)C[C@H]12 238768289 BGEGQRAHHFWWJT-PBOSXPJTSA-N 248.322 2.356 30 1 BEEF N/C(=N\Nc1cccc(Cl)c1)c1cccnc1 6018076 VXDGEEJMQLWOHB-UHFFFAOYSA-N 246.701 2.467 30 1 BEEF CC1=C2C=C([C@@H](C)CO)C(=O)C[C@@]2(C)CCC1=O 14451416 UBQKBHXTSDYLCX-BJOHPYRUSA-N 248.322 2.200 30 1 BEEF CC(=O)/C=C\[C@@H]1C(C)=C[C@H](O)CC1(C)C 62234739 FDSNVAKZRJLMJN-ABZJQCSKSA-N 208.301 2.485 30 1 BEEF N#Cc1cc(Sc2ccc(N)cc2)cnc1O 95595068 RGGRIUTUDQNGSD-UHFFFAOYSA-N 243.291 2.392 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)[C@H]12 238732053 GNSCRYBGTWIJGO-GZNYCCQBSA-N 246.306 2.276 30 1 BEEF CC#CC#C/C=C\C=C/C=C/[C@H](O)CC 238787657 QWNVJEWONPARKL-CZMRALIFSA-N 200.281 2.453 30 1 BEEF O=C(CCS/C=C/c1ccccc1)NO 653711463 KAZNFVCRKFNLPK-SOFGYWHQSA-N 223.297 2.286 30 1 BEEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@H]3[C@@]2(O)OC 2356363225 KVDNDRKELNLBLO-PPCPHDFISA-N 208.301 2.334 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)[C@H]3C[C@@H]12 25987071 FUJHTQQGDLWDFW-SVBLFDIKSA-N 234.295 2.254 30 1 BEEF CC1=CC(=O)C([C@@H]2C=CCCC2)=CC1=O 52956457 ZZAHBAFDZZNNJA-SNVBAGLBSA-N 202.253 2.367 30 1 BEEF C=C(C)[C@@H](C=CC(C)(C)O)COC(C)=O 2356550903 VJCYZSSRCAPSRC-NSHDSACASA-N 212.289 2.069 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(C)[C@]3(O)C[C@@H]12 2356779555 AJJJWHWLQMMCLC-MYZSUADSSA-N 248.322 2.356 30 1 BEEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@]2(C)O 2356785147 RSIQTXGNWBKCNL-MQYQWHSLSA-N 222.328 2.421 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@H]3C[C@@H]12 4900008 OVIILQQKQPCQTF-JYKNGBAOSA-N 248.322 2.211 30 1 BEEF O=C1C=Cc2cccc3ccc(NCCO)c1c23 1857750213 QFXLIZMADLKYID-UHFFFAOYSA-N 239.274 2.454 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@](C)(O)CC[C@H]12 2356417495 CHVGBCCDTOGAFF-REJLFOLJSA-N 248.322 2.356 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@@H]1C=CC=CC 2356582788 XMBYWWHLSMXSPA-GFCCVEGCSA-N 248.278 2.392 30 1 BEEF C=C[C@@H](OC)c1cc(OC)c2c(c1)OCO2 22671 BRDOXYZXXDKBND-SECBINFHSA-N 222.240 2.297 30 1 BEEF biogenic CC(=O)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 14587638 FDSNVAKZRJLMJN-WTIVYXKASA-N 208.301 2.485 30 1 BEEF biogenic,in-vitro N#CC1(C#N)[C@H]2C=C[C@H](C3=CCC[C@H]32)C1(C#N)C#N 16999499 NMDYXEJUQZVVHX-UPJWGTAASA-N 246.273 2.206 30 1 BEEF C/C(=N/Cc1ccccc1)C1=C(O)O[C@@H](C)C1=O 102489542 GADSISTZCRABPM-QNKACBJSSA-N 245.278 2.405 30 1 BEEF C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 201062917 RTCBEIZCBZSCEH-FMVNMVDZSA-N 246.306 2.132 30 1 BEEF C#CC#CC=C[C@H](O)CCCCCC(C)=O 2356461089 VOJIMVBNCSNSBJ-AWEZNQCLSA-N 218.296 2.080 30 1 BEEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3C=C[C@]2(C)C=CC1=O 2356672820 ZEGCVEWSCPBQRU-YWGZHDIYSA-N 244.290 2.196 30 1 BEEF C[C@@H]1C[C@H]2C(=O)C(O)=C3CCN4CCC[C@H]2[C@@]34C1 2356827361 HPZCLLYTIBASOV-CZFOOCMKSA-N 247.338 2.282 30 1 BEEF CC(=O)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356491272 FDSNVAKZRJLMJN-RYUDHWBXSA-N 208.301 2.485 30 1 BEEF CC#Cc1ccc(C#CC=C[C@@H]2CO2)s1 2356692552 BMYNFCKHFHZWMF-LLVKDONJSA-N 214.289 2.426 30 1 BEEF CC#CC#CC#CCC=CCCCCO 2356542714 BUJXCSYYYRTUDX-UHFFFAOYSA-N 200.281 2.125 30 1 BEEF Cc1ccc([C@H](O)C2=CCCC2=O)cc1 8689860 PBASHVZTIGPMSM-ZDUSSCGKSA-N 202.253 2.318 30 1 BEEF CSCCCCCC[C@H](C(=O)O)[N+](=O)[O-] 64624904 OYVQDVFETKTZRR-MRVPVSSYSA-N 235.305 2.030 30 1 BEEF in-vitro CCCCCCC/C=C/C=C/[C@@H](O)[C@@H](N)CO 85895866 UWJZVNRNKDOZCA-LNFMSFKKSA-N 241.375 2.140 30 1 BEEF COc1cccc2sc(C(=O)NO)cc12 96924291 HDSAWWRRSVJRDY-UHFFFAOYSA-N 223.253 2.029 30 1 BEEF C/C=C/C(=O)c1ccc2c(c1CN=O)OCO2 169694430 DBTRQEITDOJEFK-NSCUHMNNSA-N 233.223 2.441 30 1 BEEF COc1c(C(C)=O)c(C)cc2c1C(=O)C=CC2=O 13306566 YDNJQENSYGKNJX-UHFFFAOYSA-N 244.246 2.141 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)CC[C@]3(C)CC[C@@H]12 14452152 WLJQSNNKIQSGBT-UHXUCMFUSA-N 248.322 2.356 30 1 BEEF CC(C)(C)C(=O)C(C#N)C(=O)C(C)(C)C 102951489 ZYZNSVWOHMGKJP-UHFFFAOYSA-N 209.289 2.357 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)C(C)=C3C[C@H]12 238780936 SOMYKWKWRPHTMC-BPGGGUHBSA-N 248.322 2.356 30 1 BEEF C=C1[C@@H](O)C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 85855387 NMUKFBVCUMTQOB-KYTCRMMBSA-N 248.322 2.067 30 1 BEEF in-man Cn1c(=O)c([N+](=O)[O-])c(N=[N+]=[N-])c2ccccc21 22130430 PVHDZPYQHVOXSW-UHFFFAOYSA-N 245.198 2.389 30 1 BEEF C1#CCOc2cccc(c2)OCC#C/C=C\1 28901193 WTPBSYUHOQTKEZ-UPHRSURJSA-N 210.232 2.021 30 1 BEEF CCc1ccc(C#Cc2nnn3c2CCC3)cc1 96908061 DBULASGZALEFPR-UHFFFAOYSA-N 237.306 2.187 30 1 BEEF C=CC[C@]1(C)C(=O)O[C@H](C(C)(C)C)C[C@@H]1O 2356573151 BGMGGJVWSQUKQA-KWBADKCTSA-N 226.316 2.291 30 1 BEEF CC=CC#CC#CC=CC=CC=CC(=O)OC 2356737837 VTWQBDRIAQOYJJ-UHFFFAOYSA-N 226.275 2.411 30 1 BEEF CSCCCCCCC[C@H](C(=O)O)[N+](=O)[O-] 64624907 JFYMMTMXRYYSHE-SECBINFHSA-N 249.332 2.420 30 1 BEEF in-vitro C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)C3=C[C@@H]12 2356384611 MVUOIVFSPUITKN-BHYNMZESSA-N 232.279 2.174 30 1 BEEF C=C/C=C1\C=C(C)C2(CC2)[C@@](C)(O)C1=O 25980742 AVNTUXBWVZOFGI-DJTWPOEFSA-N 204.269 2.159 30 1 BEEF C=CCCCNC(=O)OCCCc1c[nH]cn1 39008441 ULVWQSSQQHJQPK-UHFFFAOYSA-N 237.303 2.035 30 1 BEEF CC(C)OC(=O)/C=C/C(=O)c1ccccc1 143564686 RWNXINRAGFOTRP-CMDGGOBGSA-N 218.252 2.377 30 1 BEEF CC1=CC(=O)C2=C(C)CCC3=C(C)C(=O)O[C@H]3[C@H]12 155128501 XWPUMNNQRVKEPX-ZIAGYGMSSA-N 244.290 2.484 30 1 BEEF CC1=C2C[C@H]3[C@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@H]3C 238737887 DUMCJGUZARULAI-JTDNGTEGSA-N 248.322 2.500 30 1 BEEF CCCCNC1=CC(=O)C(C(C)(C)C)=CC1=O 653861813 PLFWURCNLBGUPS-UHFFFAOYSA-N 235.327 2.384 30 1 BEEF Oc1c(/C=N\n2cnnc2)sc2ccccc12 296806 FGLONFQFDYKCOW-RZNTYIFUSA-N 244.279 2.081 30 1 BEEF N#Cc1nc(/C=C/c2cccs2)oc1N 5844414 NTHGIGOBUZDYAA-ONEGZZNKSA-N 217.253 2.360 30 1 BEEF CC1=CC[C@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]13 100017301 CBRKCJOSZHRKFH-IDMWBNCISA-N 248.322 2.452 30 1 BEEF in-vitro C=C[C@@H]1C[C@H]2C=C(C)CO[P@](=O)(O1)O2 195480512 IHPBTAQLESIOSF-RFXMVYNHSA-N 216.173 2.431 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@]12O 2356524181 TYZIQKYZNZGAFY-YDHLFZDLSA-N 246.306 2.276 30 1 BEEF CCC=CC=C[C@@]1(C)OC(=O)C(C(C)=O)=C1O 2356868519 XCTBCLBVWJNOBK-CYBMUJFWSA-N 236.267 2.225 30 1 BEEF C=C[C@@](O)(C#CCN(CC)CC)c1ccccc1 2481761 UTWPFXQZUJKXKV-MRXNPFEDSA-N 243.350 2.405 30 3 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3C[C@H]12 13585426 WFHQPKSRGIPWQY-JXBDRUCJSA-N 246.306 2.276 30 1 BEEF biogenic CC1=CC2=C(COC2=O)C(=O)[C@@H]2CC(C)(C)C=C12 14619774 JEUTXODKWSFEIV-LLVKDONJSA-N 244.290 2.341 30 1 BEEF CCCC[C@@]1(C(=O)OCC)C[C@H](C)C=[N+]1[O-] 28958383 ZEHGPGQXMWHBFU-JQWIXIFHSA-N 227.304 2.099 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(CC[C@@H]12)C(C)(C)C(=O)C=C3 66252737 DWANJGCBTZNTTC-ZANVPECISA-N 244.290 2.340 30 1 BEEF O=C1C=CC/C1=C\COC(=O)c1ccccc1 169574660 IPISPJFKLRUAPY-PKNBQFBNSA-N 228.247 2.299 30 1 BEEF C=C1C(=O)Oc2ccccc2[C@H]1CC(C)=O 1772633813 DPMASLJIZRDMMP-NSHDSACASA-N 216.236 2.225 30 1 BEEF CC(=O)OC=C(C)[C@@H]1CC[C@@H](C)[C@H]1C=O 2356483705 UEUJPLMGCWARDU-JFUSQASVSA-N 210.273 2.315 30 1 BEEF C=C(C)[C@@H]1CC[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)[C@@H]2C1 2356624086 QTFZRUASAXCHRP-ZSOGLFGHSA-N 224.344 2.357 30 1 BEEF C/N=C(\NC)N1Cc2cccc3c2[C@@H](CCC3)C1 27768358 YDIRDOUTVDWEIH-ZDUSSCGKSA-N 243.354 2.127 30 1 BEEF CC1(C)C(CS)=C(CS)C(C)(C)N1[O] 103556010 UYNLBNRWJPDLHE-UHFFFAOYSA-N 232.394 2.361 30 1 BEEF in-vitro CC#Cc1nc2ccc(Br)nc2[nH]1 587953625 OZSJXDKBYOKMCE-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF CC#CC#CCC=CC=CC(=O)NCC(C)C 2356472101 LFYBJVLJNNOYNG-UHFFFAOYSA-N 229.323 2.288 30 1 BEEF C=CC(C)(C)c1nc2ccc(OC)nc2[nH]1 587955128 KQACDUIOQWNXEL-UHFFFAOYSA-N 217.272 2.430 30 1 BEEF C#CC1(OCN2C=CN(C)C2=CN=O)CCCC1 1857539259 BVMNXTGNIRWBDK-UHFFFAOYSA-N 247.298 2.190 30 1 BEEF N[C@H](CS)CSCc1ccccc1 28255043 QSHJKYLNKRANSL-SNVBAGLBSA-N 213.371 2.177 30 1 BEEF C=CCOc1cc(N)cc2[nH]c(C(=O)OC)cc12 169349105 CKNOXODTVVCMGD-UHFFFAOYSA-N 246.266 2.102 30 1 BEEF C#COc1ccc2nc3ccc(=O)cc-3oc2c1 1772654664 HFKUUXRENJLWLQ-UHFFFAOYSA-N 237.214 2.262 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)CC(=O)C3=C(C)C(=O)O[C@@H]3[C@@H]12 2356337544 WQYDDKKOUFICFB-AOJZFLCDSA-N 244.290 2.030 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1CC[C@@]3(C)O[C@@]213 238781935 WWMHAOLPXZUACG-YOTPDPIFSA-N 248.322 2.452 30 1 BEEF COc1cccc(C(=O)/C=C/C(=O)OC(C)C)c1 1857569488 NCQWAJVKBLBHKQ-BQYQJAHWSA-N 248.278 2.386 30 1 BEEF C/C(=N\Cc1ccccc1)C1=C(O)COC1=O 1779849833 OBYJAIXLAZKGPN-NTEUORMPSA-N 231.251 2.016 30 1 BEEF C=C[C@H](F)[C@H](Cc1ccccc1)NC(C)=O 29544996 QHQWAOMVHWXWLR-STQMWFEESA-N 221.275 2.258 30 1 BEEF C=C1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 32302852 POALEKYBFVPYJR-OLNSGIQNSA-N 246.306 2.276 30 1 BEEF CC1(C)CCC[C@]12CCN1CC/C(=N/O)[C@H]12 143990353 RFLXLPICOKHCNW-LCZUYKTBSA-N 222.332 2.491 30 1 BEEF C#CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN 299853965 SAZXRARFDHLWGV-KOLCDFICSA-N 235.714 2.414 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(Cl)nc2[nH]1 587257568 GPPCZFKAXFIPJX-LLVKDONJSA-N 236.706 2.361 30 1 BEEF CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@@H]2[C@H](C1)OC(=O)[C@@H]2C 2356488361 JNXOQTZXOHWPCJ-NTGGNFCOSA-N 248.322 2.500 30 1 BEEF CC[C@H](C)[C@H](C)/N=C(\NC#N)Nc1ccncc1 26576314 XQFFURSERZYVPP-QWRGUYRKSA-N 245.330 2.355 30 1 BEEF CC1=C2C[C@@]3(C)[C@@H](C=CC(=O)[C@@H]3C)C[C@H]2OC1=O 155121253 XXZSXQIBOIXLKI-UOJCWERNSA-N 246.306 2.420 30 1 BEEF CC(=O)OC/C=C/C#CC#C/C=C\c1ccco1 218326600 KQELYEKOTPXIHM-ZPNWEIAESA-N 240.258 2.419 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C(=C)CCC[C@]3(O)C[C@@H]12 238786642 LRRAPLGHLCOGIZ-JURCDPSOSA-N 248.322 2.356 30 1 BEEF CCC=CC[C@@H]1C(=O)C=C[C@H]1CC(=O)O 2356586050 KJWUKJXAYNQYSS-UWVGGRQHSA-N 208.257 2.189 30 1 BEEF N#Cc1cccc(-c2cn(-c3ccccn3)nn2)c1 13582332 PGPZJLCKPQQOJR-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21 14452144 FMWJLZZXAZJJIY-SHGFOSJLSA-N 246.306 2.276 30 1 BEEF C=C[C@H]1CCC[C@@H]([C@H]2COC(C)(C)O2)O1 28886063 PMLXWXDVCRDUOD-GARJFASQSA-N 212.289 2.262 30 1 BEEF CC(C)[C@@H](C)NC(=O)[C@H](C#N)C(C)(C)C 103179562 FYPOEIMSSSIZFZ-ZJUUUORDSA-N 210.321 2.333 30 1 BEEF [N-]=[N+]=Nc1cncc(Cn2ccsc2=N)c1 13474373 ZNHJMICMGHZBIZ-UHFFFAOYSA-N 232.272 2.414 30 1 BEEF C=CCCC[C@@H]1CN(C(=O)CCC=C)C1=O 44362292 LKULZFCDUWZHGR-LLVKDONJSA-N 221.300 2.294 30 1 BEEF C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@H]3CO)[C@H]12 103277691 JACOXIUOTHSYLC-YHQUGGNUSA-N 248.322 2.069 30 1 BEEF C=C1[C@H](O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 14453938 NMUKFBVCUMTQOB-GUDWOMEESA-N 248.322 2.067 30 1 BEEF endogenous,in-man N/C(=N\[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2 168038204 BUMBJLLNFQQQKG-FAYOZSNISA-N 247.386 2.268 30 1 BEEF O[C@H]1CC[C@@H](C=CC#Cc2cccs2)OC1 2356489282 QYGKLTYSOQEEBP-NWDGAFQWSA-N 234.320 2.196 30 1 BEEF Cc1cccc(C[C@H](CS)C(=O)O)c1 26962414 MDDDMCWXIPTCBM-SNVBAGLBSA-N 210.298 2.168 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@@H](C)[C@@H]3C[C@@H]12 169530332 WFHQPKSRGIPWQY-SOKPQWBDSA-N 246.306 2.276 30 1 BEEF C=CCc1cccc2nc(C(=C)NC(C)=O)[nH]c12 587202873 HZLQLKASGUZNOI-UHFFFAOYSA-N 241.294 2.398 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(CO)[C@H]3C[C@@H]12 14452317 XTXMCNZHWZDAGN-JLNYLFASSA-N 248.322 2.213 30 1 BEEF C[C@H](C=O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C 28973290 VPFADTWMSCOYGD-YJKIEOBBSA-N 248.322 2.054 30 1 BEEF C=C(C)[C@H]1CC[C@@]2(C)C(=C)[C@H](CO)[C@@H]1[C@H]2CO 238744999 GDBDPEOKHHMPFY-KHMAMNHCSA-N 236.355 2.382 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@H]12 238756218 FZSKLHDEGWSLTB-DBIGVJDZSA-N 248.322 2.211 30 1 BEEF CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@H]1COC 2356815627 CTUIHSUUROVKIG-OCCSQVGLSA-N 240.343 2.480 30 1 BEEF C=C1CCC[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@H]1[C@H]2O 5766656 RVRGUBAZBPVMKB-JLNYLFASSA-N 248.322 2.356 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H](O)CC=C(C)[C@@H]3C[C@@H]12 14451972 SGRJYGRCAPBLSW-MJDBTJCESA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C[C@@](C)(CC[C@@H](O)C(=C)C)OC(C)=O 238749978 YZHZKUMHYISQDP-NEPJUHHUSA-N 212.289 2.211 30 1 BEEF C=C1C(=O)O[C@@]23C[C@H]1CC[C@H](C)[C@]2(O)CCC3=C 2356614721 FSUGOZDBUAUDRL-ZEQHWRKHSA-N 248.322 2.356 30 1 BEEF CC(=O)N[C@H]1CC(C)(C)Oc2ccc(C#N)cc21 26637269 RMOZAWHVULFTLB-LBPRGKRZSA-N 244.294 2.297 30 1 BEEF CC(=O)C1=C[C@]23OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@H]3C1 95099164 VFLOLBPOQXTIRV-GQWGITQZSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro C/C=C\C#CC#C/C=C/C=C/[C@H]1CC[C@H](O)O1 238759089 CPWFLNIZUVXIDE-VXHKBLKKSA-N 228.291 2.179 30 1 BEEF C=C1C(=O)C=C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12 238772853 PCTOUSAHXOXMBC-WGGGYHPKSA-N 246.306 2.276 30 1 BEEF CNC(=S)Nc1nc2cc(N=[N+]=[N-])ccc2[nH]1 26576992 QFJOJGCJFUPQGK-UHFFFAOYSA-N 247.287 2.421 30 1 BEEF CC(=O)N[C@@H]1CC(C)(C)Oc2ccc(C#N)cc21 26637263 RMOZAWHVULFTLB-GFCCVEGCSA-N 244.294 2.297 30 1 BEEF C=C(CO)[C@@H]1CCC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]1O 39120962 WKISBWAEMCVJQO-AJNGGQMLSA-N 234.339 2.444 30 1 BEEF N#Cc1cccc(-c2nnc(-c3cccnc3)[nH]2)c1 103224489 GJKABWUXIYSTTM-UHFFFAOYSA-N 247.261 2.405 30 1 BEEF N#Cc1cc(F)ccc1-c1nc2cnncc2[nH]1 587158881 RQEQAKOAKSCOMU-UHFFFAOYSA-N 239.213 2.031 30 1 BEEF C=CC[C@@](C)(N)c1nc2cccc(OC)c2[nH]1 587257434 AGZVCUJDOHGSLC-CYBMUJFWSA-N 231.299 2.322 30 1 BEEF O=C(CCNc1cc(Cl)cc(Cl)c1)NO 1857634111 KRPIERJODNQEGY-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF CC(=O)/C=C/c1cccc2c1CCOC2=O 72114591 RINHRISDQZMBAU-AATRIKPKSA-N 216.236 2.002 30 1 BEEF C=CCc1ccc(O)c(-c2cc(CO)on2)c1 84618322 YAZCFLYPOOBQPX-UHFFFAOYSA-N 231.251 2.268 30 1 BEEF C#CCCCCN1C=CN(COC)/C1=C\N=O 221051914 VXWRUANJHHFGGY-BENRWUELSA-N 235.287 2.048 30 1 BEEF C[C@H]1[C@H]2C=C(O)C(=O)[C@@H](C2=O)[C@H]1c1ccccc1 299815363 DVPJMMIMWMZLBX-VVUYAAESSA-N 242.274 2.246 30 1 BEEF CC1(C)CCC[C@]12CCN1CCC(=NO)[C@@H]12 2356612005 RFLXLPICOKHCNW-DGCLKSJQSA-N 222.332 2.491 30 1 BEEF Cc1ccc2c(c1)O[C@]1(C)CC(=O)C(N)=CC1=N2 4626856 FLVFSJQMLPZSNG-CQSZACIVSA-N 242.278 2.034 30 1 BEEF CC(=O)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 238787080 OQDPINWRWLARPI-YUTCNCBUSA-N 236.311 2.032 30 1 BEEF CCCC#CC#CC=CC=C[C@H]1CC[C@H](O)O1 2356656947 PODMJNCXODSZED-LSDHHAIUSA-N 230.307 2.403 30 1 BEEF Cc1n[nH]c(O)c1/C=N/Cc1cccs1 11535974 PMAXZDUTISZBKH-IZZDOVSWSA-N 221.285 2.104 30 1 BEEF C#CC#CCC/C=C/C=C\C(=O)NCC(C)C 40874052 PSAKYIJFKFCZFO-PVHUKWJHSA-N 229.323 2.288 30 1 BEEF C/C(=C\C1=CC(=O)c2ccccc2C1=O)C(=O)O 45285729 RHWRWEWZESPYTH-SOFGYWHQSA-N 242.230 2.023 30 1 BEEF C[C@@H]1CC2=C(CO1)C(=O)c1ccccc1C2=O 209707782 SETVXHJJICHNOS-MRVPVSSYSA-N 228.247 2.171 30 1 BEEF CN(O)C(=O)/C=C/C=C/c1ccccc1 27753274 CEWYZSMNQDQYKV-NXZHAISVSA-N 203.241 2.104 30 1 BEEF N#Cc1cccc(-c2cccc3ncnn23)c1 1772643428 UZCONAIUOWNQGV-UHFFFAOYSA-N 220.235 2.268 30 1 BEEF FC(F)(F)c1ccc(/N=C2/NCCO2)cc1 103195131 MWVQNDBNMCFZKW-UHFFFAOYSA-N 230.189 2.313 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C=C(C)[C@@H]3C[C@H]12 238754591 BOMGUSAOZFPKAI-GGAZOKNXSA-N 248.322 2.211 30 1 BEEF N#Cc1cccc(/C=C/c2ccnc(N)n2)c1 58591485 AOAOBNWIOKLMKL-SNAWJCMRSA-N 222.251 2.101 30 1 BEEF Cc1ccc(-c2nc3c(N)ccnc3[nH]2)cc1C#N 587187579 GWAQSYKEAYVFLV-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF N#Cc1ccc2c(C(=O)c3cn[nH]c3)coc2c1 587277730 DTMJCERDBFPVKF-UHFFFAOYSA-N 237.218 2.259 30 1 BEEF O=[N+]([O-])c1cc(/C=N\O)ccc1N1CCCC1 100237452 MNAFCQXXESLFJC-WQLSENKSSA-N 235.243 2.003 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C[C@]4(C)O[C@@H]4C3=C(C)CC[C@H]12 2356780774 GLZFOYILRIEKJC-SHGFOSJLSA-N 246.306 2.372 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@@H](O)C(C)=C3C[C@H]12 238758872 QVHUJSOXRFYJFA-GZNYCCQBSA-N 248.322 2.211 30 1 BEEF COc1nc(C)nc(/N=C/c2ccc(C)cc2)n1 96932890 UOQCSGVKZCBRNF-RIYZIHGNSA-N 242.282 2.248 30 1 BEEF COc1ccc(/C=C/C=N/[C@@H](C)C(=O)O)cc1 653702402 FMRCRXFJEFKJCC-IBKJDOTASA-N 233.267 2.252 30 1 BEEF Cc1cncc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587249546 NZOMDYLCVIIHTI-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF N#Cc1cc2nc(CC3CC3)[nH]c2cc1C#N 587959986 UCMCDKYYLMWBST-UHFFFAOYSA-N 222.251 2.259 30 1 BEEF C=CCn1cnc2c(-c3ccco3)ncnc21 5852988 HUNACELOTSWDKT-UHFFFAOYSA-N 226.239 2.272 30 1 BEEF N=C(CS)NC12CC3CC(CC(C3)C1)C2 2020591 JCAPKVLAOOSGIP-UHFFFAOYSA-N 224.373 2.452 30 1 BEEF CC#Cc1nc2ccc3ncccc3c2[nH]1 587953992 XZOLQONPLXWCKW-UHFFFAOYSA-N 207.236 2.483 30 1 BEEF C=C(C)[C@H]1Cc2c(C=O)cccc2C[C@H]1O 2356380161 TVHWZFSMYZPWDT-TZMCWYRMSA-N 216.280 2.151 30 1 BEEF CCC(=O)CCC(=O)C(=C[C@@H](O)CC)CC 2356405199 KLMVGMFEHSXUMU-LBPRGKRZSA-N 226.316 2.422 30 1 BEEF C=CCN1CC2CN(CC=C)CC(C1)C2(C)C 26984392 JIXWFVDDQFNOIV-UHFFFAOYSA-N 234.387 2.248 30 1 BEEF CC(C)=C1CC[C@H](C)CC1=NNC(N)=S 254019142 UPAABZKHOOKUFQ-QMMMGPOBSA-N 225.361 2.332 30 3 BEEF Oc1c(/C=N/c2nnc[nH]2)ccc2ccccc12 13130610 KMKDBJRZLMJMIR-VGOFMYFVSA-N 238.250 2.414 30 1 BEEF CC1=CC(=O)[C@H]2C1=C[C@H]1[C@@H](C[C@H]2C)OC(=O)[C@@H]1C 238776884 YOPJHDKQQYELDA-QELSEJFDSA-N 246.306 2.276 30 1 BEEF CC(C)[C@](C)(O)c1nc2cccc(C#N)c2[nH]1 586892366 WTROSXRRJFJTCS-ZDUSSCGKSA-N 229.283 2.298 30 1 BEEF Cc1nccc2[nH]c(-c3cnc(C#N)s3)nc12 587022661 UNGPSQBISJVLRD-UHFFFAOYSA-N 241.279 2.262 30 1 BEEF CC=CC#CC#CC=CC(=O)NCCC(C)C 2356437672 BEAQKKODETVWOS-UHFFFAOYSA-N 229.323 2.288 30 1 BEEF C#CC#C/C=C/[C@H](O)CCCCCC(C)=O 14510438 VOJIMVBNCSNSBJ-ZHZWZMEUSA-N 218.296 2.080 30 1 BEEF CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CC(=O)C=C12 40979199 LSRLIQNNCDCOJG-SUZMYJTESA-N 208.301 2.319 30 1 BEEF CC1=CC(=O)C2=C(C)C[C@H]3OC(=O)C(C)=C3C=C12 14619520 BAHMQESJBKGPTE-CYBMUJFWSA-N 242.274 2.404 30 1 BEEF biogenic CC[C@H](C)[C@@H](C)/N=C(\NC#N)Nc1ccncc1 26576312 XQFFURSERZYVPP-WDEREUQCSA-N 245.330 2.355 30 1 BEEF C#CCCCCN1C=CN(C)/C1=C/N=O 135881156 VRSUPYLJJFTWLE-KHPPLWFESA-N 205.261 2.074 30 1 BEEF COc1ccc2c(c1/C=C/C(C)=O)OC(=O)CC2 238734144 HPUXDMUGCAWDFW-ZZXKWVIFSA-N 246.262 2.149 30 1 BEEF C=C1CC[C@@H]2C[C@H]2C=C(C(=O)O)CC[C@H]1O 2356589634 MCHOUIJOPUPQRU-ADEWGFFLSA-N 222.284 2.125 30 1 BEEF Cc1cc2c(cc1O)[C@](C)(O)[C@@H]1O[C@@H]1[C@H]2C(C)C 2356736978 GGTIEBALGLTQQF-YJNKXOJESA-N 248.322 2.429 30 1 BEEF CC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O 13861894 XDYLYDATVANZFF-UHFFFAOYSA-N 244.246 2.247 30 1 BEEF COc1cc(/N=C\N(C)C)c2ncccc2c1 100330798 BUXTWLVXBUNDQZ-DHDCSXOGSA-N 229.283 2.465 30 1 BEEF C/C=C/C#CC#C/C=C/C=C\CCCO 205327994 GSSKPCSIHXCRCA-MRKYAXMKSA-N 200.281 2.454 30 1 BEEF COC(=O)/C=C/C#Cc1ccc(C)s1 14593523 OZOCRDZZSOSJCJ-GQCTYLIASA-N 206.266 2.137 30 1 BEEF endogenous,in-man CC(C)(CO)/N=C/c1c(O)[nH]c2ccccc12 101474645 HFMMPSUPIZPKFV-VGOFMYFVSA-N 232.283 2.063 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)[C@H]3C[C@@]3(C)[C@H]21 169666793 FBZJFOKYYYQGEB-BNLFXNIWSA-N 246.306 2.109 30 1 BEEF biogenic Oc1ccc(Cl)cc1/N=C/c1c[nH]nc1O 101758846 OFHRJTPTTRSISE-UUILKARUSA-N 237.646 2.225 30 1 BEEF C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@@]2(C[C@H](C)C(=O)N2)C1 2356792691 KBKITRJCGPHIPB-QIRZIZBZSA-N 247.338 2.232 30 1 BEEF CC1=CC(=O)[C@]2(C(=O)C1=O)[C@@H](C)CC[C@H]2C(C)C 2356806304 AFVDYMFHZHCPNX-PGUXBMHVSA-N 248.322 2.342 30 1 BEEF O=C1C=CN(C(=O)/C=C/c2ccccc2)CC1 1857771369 WJIVZWREBOCUDJ-VOTSOKGWSA-N 227.263 2.015 30 1 BEEF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C=O 13603402 LJTURPRUPLQPRC-DZGCQCFKSA-N 245.322 2.012 30 1 BEEF C=CN1C(C)=C(C(C)=O)NN1c1ccccc1 103297150 GJBKCYLYOSKYDN-UHFFFAOYSA-N 229.283 2.192 30 1 BEEF C[C@@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@@]2(C)CO 2356798525 SPWVRCPZVAYVRO-ZLKUGOQSSA-N 234.339 2.422 30 1 BEEF O=C1c2ccccc2/C(=N/O)c2ccoc21 53293421 SVLZJHRNJSLJRC-RAXLEYEMSA-N 213.192 2.051 30 1 BEEF C#Cc1ccc(C#CC2=CC(=O)CS2)s1 15205813 QDMLSIHDJSKIOK-UHFFFAOYSA-N 230.313 2.281 30 1 BEEF Cc1nn(-c2ccccc2)c2c1NOC(=O)N2 89456382 AYLWMOAWKCNOFN-UHFFFAOYSA-N 230.227 2.070 30 1 BEEF C=CC(C)(C)c1nc2ccnc(OC)c2[nH]1 587955108 KJGNVMYHGLJWRU-UHFFFAOYSA-N 217.272 2.430 30 1 BEEF N/C(S)=N/[C@@H](c1ccccc1)c1ccncc1 971568 IUCDFFIOUGAUCW-LBPRGKRZSA-N 243.335 2.416 30 3 BEEF CN(O)/C=C\C(=O)c1ccc(Cl)cc1 27325622 SSSLQRZRFZBYPW-SREVYHEPSA-N 211.648 2.357 30 1 BEEF CCCc1cn(Cc2ccc(C#N)cc2)nn1 72155595 PJDGMQGZYBXJFC-UHFFFAOYSA-N 226.283 2.151 30 1 BEEF C=C1CCC[C@]2(C)C[C@@]3(O)NC(=O)C(C)=C3C[C@H]12 2356575503 PTGZLHORGUHTGU-DFBGVHRSSA-N 247.338 2.278 30 1 BEEF C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@]3(C)[C@@H](O)[C@@H]12 504550793 YCGJWERFZRIVQQ-CPTZKKPQSA-N 248.322 2.211 30 1 BEEF biogenic CC#CC#CC#C/C=C/C=C\CCOC(C)=O 238765083 CDAZLSKIZQPQBT-PVHUKWJHSA-N 226.275 2.082 30 1 BEEF C#CC#C[C@H](O)/C=C/CCCCCCCCO 14639195 KIIGQXVIHZSFAX-VOMSXAGXSA-N 234.339 2.263 30 1 BEEF endogenous,in-man CC#CC#CC#C/C=C/CC[C@@H](O)CC 14722559 FQCGENNZXNYXIL-VNDWYCCKSA-N 200.281 2.124 30 1 BEEF Oc1ccc(/C=N\c2ccncc2)c(O)c1 103275593 OLDTVDSYDKCYLF-ZSOIEALJSA-N 214.224 2.243 30 1 BEEF CCCCOc1ccc([C@@H](C)C(=O)NO)cc1 169304746 LSBPVXOUGZCVRQ-SNVBAGLBSA-N 237.299 2.474 30 1 BEEF C/C=C\C=C/C#CC#C/C=C\CCCO 238780344 XTBBWZQOIGINMP-BKCKDFGRSA-N 200.281 2.454 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@@](C)(O)CC[C@H]12 2356417494 CHVGBCCDTOGAFF-MPXAEWJHSA-N 248.322 2.356 30 1 BEEF C=C[C@@]1(C)CC[C@@H](O)[C@H]2C(=O)CCC[C@@H]21 66124101 JAIWPWXWIFEPPE-SQNXGDPESA-N 208.301 2.319 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(CO)[C@H]3C[C@@H]12 14452318 XTXMCNZHWZDAGN-KYEXWDHISA-N 248.322 2.213 30 1 BEEF C=C1C(=O)O[C@@H](C)[C@@H]1c1ccc2c(c1)OCO2 45302241 BAUKZMAKJLISOK-QPUJVOFHSA-N 232.235 2.000 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1cccnc1Cl 66259457 RSXJAASPNZUKFJ-QPEQYQDCSA-N 212.680 2.463 30 1 BEEF CC(C)c1ccc2c(c1)[C@](C)(O)C(=O)C=C2O 154240156 MZPODKAIKHQLAV-AWEZNQCLSA-N 232.279 2.499 30 1 BEEF CCc1cc2c(cc1CC)C(=O)[C-](C#N)C2=O 169319908 ULDURQNSZYVKRP-UHFFFAOYSA-N 226.255 2.288 30 1 BEEF CCCCCN1CC(C)(C)CN=C1/C=N/O 73280086 FAFOJSDIPNFWOO-RIYZIHGNSA-N 225.336 2.377 30 1 BEEF Cc1cc(/C=N/O)c(C)n1-c1ccncc1 101475687 GKDAFYOBVMSVCO-RIYZIHGNSA-N 215.256 2.297 30 1 BEEF CSC(C)=CC#Cc1cccc(=O)o1 2356602826 MTGSJCONXJVREB-UHFFFAOYSA-N 206.266 2.258 30 1 BEEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@@]2(C)O 2356785149 RSIQTXGNWBKCNL-YIYPIFLZSA-N 222.328 2.421 30 1 BEEF O=C(ON1C(=O)OC[C@@H]1c1ccccc1)C1CC1 4293694 YMPYDWCZTGPMNJ-LLVKDONJSA-N 247.250 2.048 30 1 BEEF biogenic C=C(C)[C@H](O)C[C@@H](COC(C)=O)C(=C)C 33951501 WZDDZSJLPOFSIZ-NWDGAFQWSA-N 212.289 2.069 30 1 BEEF C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@H]1CC[C@@H]2O 299809868 RXGAHAWBVXILPO-CRWXNKLISA-N 218.296 2.239 30 1 BEEF C=CCc1cc2c(O)nc(O)nc2nc1CCC 587561916 WORHZOVDGZZIJW-UHFFFAOYSA-N 245.282 2.117 30 1 BEEF COC(=O)C=CC#CC=C=C=C(C)SC 2356395343 PPIGBNGNZIHMKM-UHFFFAOYSA-N 220.293 2.296 30 1 BEEF C=C1[C@H]2C[C@@H](C[C@H]2CO)[C@]1(C)CCC=O 2356611922 NWUPGTXURLYYPJ-UMSGYPCISA-N 208.301 2.176 30 1 BEEF C=C[C@](O)(C#CCN(CC)CC)c1ccccc1 2481760 UTWPFXQZUJKXKV-INIZCTEOSA-N 243.350 2.405 30 3 BEEF NC1=C/C(=C2\Nc3ccccc3S2)C(=O)C=C1 103917845 NJZJEVHKQVWCMW-LCYFTJDESA-N 242.303 2.397 30 3 BEEF O=C(CC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)NO 101666228 XCEXDHZVHYDBFQ-WWAQEKKBSA-N 243.734 2.460 30 1 BEEF CCCCCCC1=C(O)C(=O)C=C(OC)C1=O 299856614 CWJOZEZFYYHTMZ-UHFFFAOYSA-N 238.283 2.451 30 1 BEEF CC=CCCC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O 2356351598 AXEZOCXIWCSNHL-UHFFFAOYSA-N 248.278 2.212 30 1 BEEF C=C(C)C(=O)CCC(C)=C[C@@H]1C(=O)C(C)=C[C@H]1O 2356669945 TZSBAFUMFLJLRE-GXTWGEPZSA-N 248.322 2.364 30 1 BEEF C=C1CC[C@H]2[C@H]1CC1=C(C)C(=O)OC1=C[C@]2(C)O 14454420 JMOYGQYPTBDGQO-WBIUFABUSA-N 246.306 2.481 30 1 BEEF N#Cc1ccc2c(C(=O)c3cncnc3)coc2c1 587278609 UAXWMDGUGIQYMP-UHFFFAOYSA-N 249.229 2.325 30 1 BEEF O=C(NO)c1ccc(Cc2ccccc2)cc1O 1772652510 VCJUFZNSADDPDF-UHFFFAOYSA-N 243.262 2.102 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=CC[C@H]1O 14451936 PLSSEPIRACGCBO-BGPZULBFSA-N 248.322 2.211 30 1 BEEF C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1CO 28381433 SBLYYHZLEQXVEB-TYDXBBDOSA-N 229.279 2.044 30 1 BEEF C=C1C(=O)C=C[C@@]2(C)C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@H]12 2356332832 KEHIFYUJRAWIOZ-CVMIBZJCSA-N 244.290 2.196 30 1 BEEF COc1ccc(C2=NO[C@H](C#N)CC2)cc1OC 40913889 AUISFCIZRVTIDY-JTQLQIEISA-N 246.266 2.110 30 1 BEEF C=C(C)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 13370752 VIUKEEZPYOJNOJ-SNVBAGLBSA-N 244.246 2.378 30 1 BEEF endogenous,in-man CC/C(=C/C#Cc1ccccc1)S(C)(=O)=O 238743806 XJGLGCRZXFLLJD-QBFSEMIESA-N 234.320 2.377 30 1 BEEF C=C(C(=O)OC)[C@@H](C1CCCCC1)[C@@H](C)O 473097954 DSZWZFBXCJGVSX-ZYHUDNBSSA-N 226.316 2.293 30 1 BEEF Cc1cc([C@@H](C#N)c2ccccc2)n2ncnc2n1 1350911 XAIXXRRMUITDRQ-LBPRGKRZSA-N 249.277 2.088 30 3 BEEF CN(C)C[C@@H]1CCC(=C2CCCC2)C1=O 1626158 IDAOINVXJKIMPD-NSHDSACASA-N 207.317 2.398 30 1 BEEF CC=CC#CC#CC=CC=C[C@H]1CC[C@@H](O)O1 2356739133 CPWFLNIZUVXIDE-GJZGRUSLSA-N 228.291 2.179 30 1 BEEF C=C[C@@H]1C(=C)C(=O)Oc2cc3c(cc21)OCO3 84671650 BBAAGXJXKJRUPQ-MRVPVSSYSA-N 230.219 2.160 30 1 BEEF COc1nc(C)nc(/N=C(\C)c2ccccc2)n1 96932905 WWFFBNLGARHWJQ-NTEUORMPSA-N 242.282 2.329 30 1 BEEF CC(=O)/C(Br)=C/Br 13449815 FHRKNQJXHSDMGJ-RQOWECAXSA-N 227.883 2.207 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CC[C@@H](O)[C@]3(C)CC[C@@H]12 33832389 STUGAIDUQVESQE-MDHDOXDCSA-N 248.322 2.356 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccccn2)n1 26270938 CMMFZLZYWWTKBU-MFOYZWKCSA-N 244.298 2.199 30 1 BEEF C=C(C)[C@@H]1CC[C@@]2(C)C(=C)[C@@H](CO)[C@H]1[C@@H]2CO 2356679097 GDBDPEOKHHMPFY-AICCOOGYSA-N 236.355 2.382 30 1 BEEF C[C@@H]1NOC(=O)[C@@H]1/N=N/c1cccc(Cl)c1 73292322 IHDMFEMOJNFNTD-LSHKKFNOSA-N 239.662 2.242 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(F)cc2[nH]1 587258019 UCADRUFTJUOBLY-GFCCVEGCSA-N 219.263 2.452 30 1 BEEF CC1(C)O[C@](C)(c2ccccc2)[C@H]2O[C@@H]21 169344292 WTZYTXUYRNYYGF-GMXVVIOVSA-N 204.269 2.478 30 1 BEEF CC1=CC(=O)/C(=C/NCc2ccncc2)C=C1 104019232 LUHCWQYLAOCUKG-JLHYYAGUSA-N 226.279 2.140 30 3 BEEF N#C/N=C(\Nc1ccccn1)NC1CCCCC1 26577557 MMCGITJJLOOFFU-UHFFFAOYSA-N 243.314 2.253 30 1 BEEF C=CCNC(=O)C(C)(C)[C@H](O)c1ccccc1 40896610 WQYNORCOKOITJE-GFCCVEGCSA-N 233.311 2.048 30 1 BEEF C=C1[C@H]2CC3=C(CO)CO[C@@H]3C[C@@]2(C)[C@H]2C[C@@H]12 2356684707 VCGAUTNMXOBELV-XFZHLKPQSA-N 232.323 2.296 30 1 BEEF C=CC[N+](C)(C)c1ccc(OC(C)=O)cc1 13586873 KKQISQYDSDXJFV-UHFFFAOYSA-N 220.292 2.365 30 1 BEEF C=C(C)[C@@H](COC(C)=O)C[C@@H]1OC1(C)C 2356448037 NEEHMGDLBSFXCX-MNOVXSKESA-N 212.289 2.309 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)C(=C)[C@H]21 6041758 GYBDKJQMRUKMGE-QJZXMWHDSA-N 244.290 2.196 30 1 BEEF biogenic C[C@@H](C=O)C1=C[C@@]2(C)C(=CCC[C@@]2(C)O)CC1=O 14497461 AOUGHPNOOIVSET-NZVBXONLSA-N 248.322 2.198 30 1 BEEF C=C(Cn1cncn1)C(=O)c1ccc(Cl)cc1 29311259 YFCUEDBAIIKNIQ-UHFFFAOYSA-N 247.685 2.371 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CC[C@@]4(C)O[C@@]34C[C@H]12 35459264 AIHKZOVNPAYCEL-HKKVUVRFSA-N 248.322 2.452 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=C[C@@H](O)[C@@H](C)[C@H]21 40410721 FHCQFAUWWAMRPG-XBDPKTDKSA-N 248.322 2.067 30 1 BEEF CC1=CC[C@@H]2[C@H](C)CC(=O)C3=C(C)C(=O)O[C@@H]1[C@@H]32 2356736669 GSNXYVKGBWUYDH-NKBRHBOISA-N 246.306 2.420 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@]3(C)C[C@H]2OC1=O 2356306240 IPLQXJVVFIYNPN-DRCTWCGVSA-N 232.279 2.174 30 1 BEEF CC1=CC(=O)C2=C(C)C=C[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 20805319 ZCQUVYYTTJUIOH-TXFQPVFDSA-N 244.290 2.196 30 1 BEEF C[C@@H]1NOC(=O)[C@@H]1/N=N/c1ccccc1Cl 73242754 CLSANRCUPZHXGH-LSHKKFNOSA-N 239.662 2.242 30 1 BEEF C[C@]1(CCCC#N)NCCc2ccc(O)cc21 963340873 JPPYZOYIKFIQQA-CQSZACIVSA-N 230.311 2.447 30 1 BEEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\NC(N)=S)C2 1055333 HFTWOMIQZXSECJ-OHLIMIBESA-N 225.361 2.022 30 1 BEEF COC1=CC(=O)C(C)=C2C[C@H](C)OC=C12 13462741 OUKVSYNLCDYHEH-ZETCQYMHSA-N 206.241 2.109 30 1 BEEF biogenic C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)[C@@H](C)C1 100751741 OCSIKSHIPBGUCN-JTQLQIEISA-N 243.310 2.240 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@](C)(C=O)[C@H]21 238765569 OOHSZMHOXQXINH-ZZVJUGKHSA-N 248.322 2.500 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)C#N)O2 587386748 LZURTVKRHZAYCN-LKFCYVNXSA-N 244.294 2.461 30 1 BEEF CC=CC#CC#CC=CC=CCCCO 2356574625 GSSKPCSIHXCRCA-UHFFFAOYSA-N 200.281 2.454 30 1 BEEF C=C(CCC(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]1C 2356696764 PLTWWOSCVCHERF-NTZNESFSSA-N 226.316 2.293 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)C3=C[C@H]12 2356384612 MVUOIVFSPUITKN-IUPBHXKESA-N 232.279 2.174 30 1 BEEF CCCCCCOC[n+]1ccc(/C=N/O)cc1 103180449 BFSFXCFFVXRORM-UHFFFAOYSA-O 237.323 2.337 30 1 BEEF CC(C)(OCC(=O)O)[C@@H]1CC=C(/C=N/O)CC1 26842131 XLMQLNXUIKWDIK-SRMXYGTFSA-N 241.287 2.053 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12C[C@@H]1C(C)=CC[C@H]13 2356449190 DNIJEKGQVSVEIX-FWZIUSJTSA-N 246.306 2.372 30 1 BEEF O=C1C=CC(=CNc2ccc(C(=O)O)cc2)C=C1 38163510 KYRRDQMDYDXBRI-UHFFFAOYSA-N 241.246 2.376 30 1 BEEF in-vivo C#CC[C@@H](CCC)OCN1C=CN(C)/C1=C\N=O 197049405 WXAQWLKLTGJRKY-CVCOIXHCSA-N 249.314 2.436 30 1 BEEF Cc1ccnc2c1CCN[C@@H]2c1ccc(C#N)cc1 963068402 KRBQJMDUJIUETN-OAHLLOKOSA-N 249.317 2.497 30 1 BEEF CC(=NCCN(C)C)C1=C(O)C[C@H]2[C@@H]1C2(C)C 2356321930 HIWOBNTVCLBOHO-GWCFXTLKSA-N 236.359 2.497 30 1 BEEF CCCCCCCCNC(=O)[C@H]1CCOC1=O 73141516 CTLKKABCMYKWTH-LLVKDONJSA-N 241.331 2.026 30 1 BEEF O=C1/C(=C/c2c[nH]cn2)COc2ccccc21 113631533 PLOBBAXWRFDYNL-WEVVVXLNSA-N 226.235 2.068 30 1 BEEF C#CC#CCC=CCC=CC(=O)NCC(C)C 2356284298 VROXAAHBNSJZHT-UHFFFAOYSA-N 229.323 2.288 30 1 BEEF COc1ccc(NN=C2C(C)=NN=C2C)cc1 102978602 SLRTZIBPHTUJGI-UHFFFAOYSA-N 230.271 2.314 30 3 BEEF O=C1/C(=C/c2cnc[nH]2)CCc2cc(O)ccc21 61989711 CONILYGZSHMHBL-BJMVGYQFSA-N 240.262 2.328 30 1 BEEF N#C[C-](C#N)/N=N/c1ccc([N+](=O)[O-])cc1 169689605 GGHZRVWZLQVYIY-OUKQBFOZSA-N 214.164 2.258 30 1 BEEF CC1=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C1O 205582773 JUZJNOPCRHZNSG-UHFFFAOYSA-N 238.283 2.465 30 1 BEEF COc1ccc(Cl)cc1C#C/C=C\C(=O)O 587900632 UHCFXHPUSKNPFT-HYXAFXHYSA-N 236.654 2.341 30 1 BEEF CCC=CC[C@H]1C(=O)C=C[C@H]1CC(=O)O 2356586051 KJWUKJXAYNQYSS-VHSXEESVSA-N 208.257 2.189 30 1 BEEF CSc1ss/c(=[S+]\C)c1O 6425354 AMSLVAGKYMPJGI-UHFFFAOYSA-O 211.378 2.481 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C(=O)C[C@@H]3C)[C@@H](C)CC[C@@H]12 13585420 YJULMAVVGYRZOH-MUPLNWSDSA-N 246.306 2.420 30 1 BEEF C=CC/C=C\C/C=C\CCOS(=O)(=O)O 38764219 QIMWCSPXMQZZSR-UTOQUPLUSA-N 232.301 2.275 30 1 BEEF C=C1[C@@H](O)C=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 199054041 KILGDXCTXYDZIZ-PWNZVWSESA-N 246.306 2.132 30 1 BEEF CC#CC(C)(C)OCN1C=CN(C)/C1=C\N=O 213285014 OMARGPSQBCCDAP-PKNBQFBNSA-N 235.287 2.046 30 1 BEEF CC=C(C)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@H]3C1=O 2356698750 MMWGCQZZWWLJIN-XEGUGMAKSA-N 246.306 2.215 30 1 BEEF O=C(CC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2)NO 95589011 NNJCACMKWINPTM-LRSDLPTKSA-N 227.279 2.190 30 1 BEEF C/C=C\C(=O)C[C@@H]1CC[C@H](C)[C@H](CCO)O1 102814714 SKIHOAMJMCTWBD-ILAHOBIOSA-N 226.316 2.088 30 1 BEEF C=CCNC(=O)C(C)(C)[C@@H](O)c1ccccc1 40896613 WQYNORCOKOITJE-LBPRGKRZSA-N 233.311 2.048 30 1 BEEF C=C1C(=O)[C@]2(C(=O)NCC(C)C)CC[C@@H]1C2(C)C 101374546 XYGFKZGGEVEJLS-NHYWBVRUSA-N 249.354 2.320 30 1 BEEF C=CCO[S@](=O)OC/C=C/SCC=C 70455097 LTVQYCROEGCVCY-VZUFXWRPSA-N 234.342 2.217 30 1 BEEF biogenic,in-vitro CC#Cc1ccc(CCC(=O)OC)s1 14680563 UOKDPAAQNNWFSY-UHFFFAOYSA-N 208.282 2.225 30 1 BEEF endogenous,in-man C=CCc1ccccc1[C@@H](C)OC1=NCCN1 45257642 MCAGSCISRRGDGQ-LLVKDONJSA-N 230.311 2.452 30 1 BEEF CCCCCCC#Cc1nc(N)c2nc[nH]c2n1 12405287 ABCGZUNPGHUFFH-UHFFFAOYSA-N 243.314 2.257 30 1 BEEF CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 80858499 VXRANFSOUCNARC-CQSZACIVSA-N 244.338 2.364 30 1 BEEF C[C@H]1CC[C@@]2(C)C=CC(=O)C=C2C=C1CO 1857754253 KKYSJNBNBZZINV-HZMBPMFUSA-N 218.296 2.407 30 1 BEEF CCCC#CC#C/C=C/C(=O)N(C)CC(C)C 13433930 BVKBYUSLZUSTGB-VAWYXSNFSA-N 231.339 2.464 30 1 BEEF C=C1CC[C@@]2(O)[C@@H](C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 238757154 HUKYBAIXLAUETQ-JZEMPJKHSA-N 248.322 2.211 30 1 BEEF biogenic C/C=C\C=C\C#CC#C/C=C\CCCO 238780359 XTBBWZQOIGINMP-GYBNYIEYSA-N 200.281 2.454 30 1 BEEF C=C(CN(C)C)c1nc2cccc(C)c2[nH]1 587191651 WRNCQLWTBLQRIX-UHFFFAOYSA-N 215.300 2.446 30 1 BEEF CC[C@H](C)C1=C(OC)[C@@H](O)[C@](C)(CC)C1=O 2356399392 UOZDDNRMIPAGFH-ZEGGKSINSA-N 226.316 2.293 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@@H]3C[C@H]12 2356510078 NDQHUIYPUSKCIU-HBKJAXODSA-N 248.322 2.500 30 1 BEEF C[C@@H]1OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1C 34062569 IPMPPKDUYIHUFS-YUMQZZPRSA-N 228.247 2.218 30 1 BEEF C=CCN(C)C(=N)C(Cl)(Cl)Cl 169323760 XQLZWUFNYPLIIZ-UHFFFAOYSA-N 215.511 2.452 30 1 BEEF OCCCC#CC#CC=Cc1ccco1 2356451436 GIDLUUBFEBRYSA-UHFFFAOYSA-N 200.237 2.072 30 1 BEEF CCC(=O)CCC(=O)C(=CC[C@@H](C)O)CC 2356491754 ORXJSCDQUTXZPA-SNVBAGLBSA-N 226.316 2.422 30 1 BEEF C=C1CC[C@H](C(C)C)C(=O)C[C@H](O)CC[C@@H]1O 2356794101 HSTUJTMDFYTISV-UPJWGTAASA-N 240.343 2.070 30 1 BEEF C[C@H]1CC[C@@H](O)C2=CC(=O)C([C@@H](C)C=O)=C[C@@]21C 28973286 VPFADTWMSCOYGD-UOJCWERNSA-N 248.322 2.054 30 1 BEEF C=C1C(=O)O[C@H](c2ccc(OC)cc2)[C@H]1C 40402482 JROMYRDSGVZCRC-UFBFGSQYSA-N 218.252 2.485 30 1 BEEF CN(C)c1ccnc(Nc2ccc(C#N)cc2)n1 1772599948 ADOQHUPTTUOVJT-UHFFFAOYSA-N 239.282 2.158 30 1 BEEF O/N=C1C(=N\O)\C2C[C@@H]3CC\1C[C@@H](C2)C3 1857772785 VIWVDBZJLXMIKO-OAGBKNQMSA-N 208.261 2.103 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213 256410987 DAGAGXCQQYCLAE-HWZQQVNJSA-N 246.306 2.109 30 3 BEEF C=CC(C)(C)[C@H](OC(C)=O)[C@@H]1OC1(C)C 2356311073 GZPUIKJCABFTKK-ZJUUUORDSA-N 212.289 2.308 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OCC(CO)=C3C[C@H]12 2356518596 VUHYTYNZEJZNPT-QJZXMWHDSA-N 230.307 2.422 30 1 BEEF N#Cc1cc(C#N)c(N2CCCCC2)nc1Cl 58575057 QJSPMUBXWAPFAZ-UHFFFAOYSA-N 246.701 2.469 30 1 BEEF C[C@@]1(CCCC#N)NCCc2ccc(O)cc21 963340872 JPPYZOYIKFIQQA-AWEZNQCLSA-N 230.311 2.447 30 1 BEEF CC(C)=C1CC[C@@H](C)CC1=NNC(N)=S 254019138 UPAABZKHOOKUFQ-MRVPVSSYSA-N 225.361 2.332 30 3 BEEF Cc1cc2c(c(C#N)c1C)NC(=O)CCC2=O 5811001 XLABEKGAUKJTCL-UHFFFAOYSA-N 228.251 2.090 30 1 BEEF CC(=O)C1=CC(=O)[C@]2(C)CCC[C@](C)(O)[C@@H]2C1 13335681 PWULEKRDNJYHCH-BNOWGMLFSA-N 236.311 2.032 30 1 BEEF biogenic C/C=C/C1=C(O)C(=O)c2ccccc2C1=O 18207417 SOHLFUWDNFUZAK-GORDUTHDSA-N 214.220 2.454 30 1 BEEF CC[C@H](C)C(=O)C1=CO[C@H](C)[C@@H](C)[C@H]1CO 2356323190 JWSNIEGSHCVGDM-LNFKQOIKSA-N 226.316 2.149 30 1 BEEF CC1=C[C@@H]2C3=C(C)CO[C@]3(O)C[C@H](C)[C@H]2CC1=O 2356787652 VJBQCSGCEZXSOB-XDYICZGBSA-N 248.322 2.213 30 1 BEEF Cc1ccc(Cc2cc(C#N)c(C)[nH]c2=O)cc1 84689961 LWVRELOQSFRHCL-UHFFFAOYSA-N 238.290 2.454 30 1 BEEF CN1C[C@@H]2C=C(c3cncc(C#N)c3)C[C@@H](C2)C1 169295003 SMBPQHQVCQWZFD-NWDGAFQWSA-N 239.322 2.308 30 1 BEEF N#Cc1cccc2nc(C3CCC(N)CC3)[nH]c12 587256941 WJTKTEYETBXAKI-UHFFFAOYSA-N 240.310 2.419 30 1 BEEF Cc1ccnc2c1CCN[C@]2(CC#N)C1(C)CC1 963065537 FGNINPBYIJTIJF-HNNXBMFYSA-N 241.338 2.445 30 1 BEEF C=C1[C@@H]2CC3=C(CO)COC3=C[C@@]2(C)[C@H]2C[C@@H]12 2356518594 VUHYTYNZEJZNPT-GZCFXPHUSA-N 230.307 2.422 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)C=C3OCC(CO)=C3C[C@H]12 2356518597 VUHYTYNZEJZNPT-QMPIGLIWSA-N 230.307 2.422 30 1 BEEF C[C@@H]1CCC2=C(O1)c1ccccc1C(=O)C2=O 29124265 WZCUAEHRIJLYOA-MRVPVSSYSA-N 228.247 2.362 30 1 BEEF C=CCC1=C[C@]2(O)C[C@H](C(=C)C)OC2=CC1=O 198351875 UMPBWJWDELDZCW-OCCSQVGLSA-N 232.279 2.052 30 1 BEEF O[C@@H]1CC[C@@H](/C=C\C#Cc2cccs2)OC1 13385278 QYGKLTYSOQEEBP-QBEVBOACSA-N 234.320 2.196 30 1 BEEF CCCC(C)(C)/N=C(\NC#N)Nc1cccnc1 26576279 UYUQONVPLCYBAX-UHFFFAOYSA-N 245.330 2.499 30 1 BEEF CCc1cccc([C@@]2(C)OC(C(=O)O)=CC2=O)c1 38151397 HUOYXUKHQBGESB-CQSZACIVSA-N 246.262 2.032 30 1 BEEF COc1cccc(C#Cc2cccc(C#N)c2)n1 84731090 SPSDUBTYNMELGC-UHFFFAOYSA-N 234.258 2.362 30 1 BEEF CC1=CC(=O)[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1CC[C@H]2C 257415785 FJKWKEZAHVWIOR-MKMDGCDGSA-N 248.322 2.355 30 1 BEEF endogenous,in-man CCC1=CO[C@H]2CCC(=N)CCC(=N)[C@H]2C1=O 2356634357 DZSCVALJWRMQLU-NWDGAFQWSA-N 234.299 2.478 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@@H]3C[C@H]12 1752347 VTEFIBXQBGMXNK-QVHKTLOISA-N 246.306 2.420 30 1 BEEF biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)C1=CC=C(C)[C@H]12 70454916 KIZFTYZOGYUOIN-QMPIGLIWSA-N 246.306 2.132 30 1 BEEF biogenic,in-vitro C#CCN(C)[C@H](CF)Cc1ccccc1 73138310 FPPVPPCQNSSPGJ-ZDUSSCGKSA-N 205.276 2.132 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)C[C@H](O)C[C@]3(C)CC[C@@H]12 14452085 IBYCSUBEDIAOOY-MEDZGJRSSA-N 248.322 2.356 30 1 BEEF CC(C)[C@](C)(O)c1nc2ccc(C#N)cc2[nH]1 586885426 BJXXDQFEPHRLCT-ZDUSSCGKSA-N 229.283 2.298 30 1 BEEF C=C1C=CC(=O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H]12 2356486011 ASFPMOXGMLWBGK-VNUHZKFNSA-N 246.306 2.276 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@H]12 1730286 SKNVIAFTENCNGB-SWHYSGLUSA-N 244.290 2.340 30 1 BEEF N#Cc1ncc(-c2nc3cc(F)cnc3[nH]2)s1 587021809 LEAGLEUIMFWFPK-UHFFFAOYSA-N 245.242 2.092 30 1 BEEF COc1cccc(C(=O)/C=C/N2CCCC2)c1O 653887808 IAWUCCRRZASVKA-JXMROGBWSA-N 247.294 2.193 30 1 BEEF CN(C)CCC/N=C/c1cc(Cl)ccc1O 49946926 ACCHLSUQPLJGNU-NTEUORMPSA-N 240.734 2.416 30 1 BEEF Cc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2n1 587249680 PTSNHRASRYXIMI-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF O=C1C=CC(O)(c2cnc3ccccc3c2)C=C1 5939975 OMFMDLBMXKVHFW-UHFFFAOYSA-N 237.258 2.118 30 1 BEEF O=C(O)C(=O)/C=C\c1sc2ccccc2c1O 38788636 CSURGFUIIZATMZ-WAYWQWQTSA-N 248.259 2.274 30 1 BEEF in-vitro CCC1=C(OC)C(=O)c2ccccc2C1=O 103249805 GUPAHNZTWAOTOG-UHFFFAOYSA-N 216.236 2.376 30 1 BEEF COc1ccc(C(=O)/C=C/c2cncn2C)cc1 169323650 VUABSULIBQWCMT-VMPITWQZSA-N 242.278 2.325 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(C)=C3C[C@H]12 14452096 ZGRRVGUCLIVGAJ-FMVNMVDZSA-N 248.322 2.356 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OCC(CO)=C3C[C@@H]12 238770855 VUHYTYNZEJZNPT-CQROYNQRSA-N 230.307 2.422 30 1 BEEF CC(=O)C=C(O)C=Cc1ccc(O)c(O)c1 2356466710 QDVIEIMMEUCFMW-UHFFFAOYSA-N 220.224 2.142 30 1 BEEF C=CC=CC=CC#CC#CC=CCOC(C)=O 2356671314 USLMUFBQLLBZGE-UHFFFAOYSA-N 226.275 2.411 30 1 BEEF C=C(C)CCOCN1C=CN(C)C1=CN=O 1857572047 AGVDOYWCKNTPHC-UHFFFAOYSA-N 223.276 2.211 30 1 BEEF O=[S@@]1CCCC[C@]1(CS)c1cccnc1 13651025 BZOVSACDTHKALK-NHYWBVRUSA-N 241.381 2.139 30 1 BEEF C#CCOC(=O)Nc1cc(Cl)ccc1O 27313754 MQXKZBWGIFOJQP-UHFFFAOYSA-N 225.631 2.227 30 1 BEEF C=CC(C)(C)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587955296 MTIODHCSLQGROT-UHFFFAOYSA-N 232.243 2.330 30 1 BEEF CC1=C[C@@H]2C(=C(C)CO)C(=O)C[C@@H](C)[C@@H]2CC1=O 2356392921 TYBMHGBQRJQXQU-ZHAHWJHGSA-N 248.322 2.056 30 1 BEEF C=C1C(=O)C=C[C@]2(C)C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@H]12 2356332835 KEHIFYUJRAWIOZ-NLRBGTRBSA-N 244.290 2.196 30 1 BEEF O=C(O)[C@@H](CS)Cc1ccc(F)c(F)c1 26949559 CNIZWIVYXHOTIG-SSDOTTSWSA-N 232.251 2.138 30 1 BEEF C=C1C(=O)C=C[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 34624785 LTMYABZZYAQAJL-VTTLNAODSA-N 246.306 2.276 30 1 BEEF CCCn1cc[n+](CC(=O)c2ccccc2)c1 26389392 PWYICRMVFQGJIC-UHFFFAOYSA-N 229.303 2.069 30 1 BEEF COc1cccc(/C=C/C(=O)CC[N+](C)(C)C)c1 27438612 HWEPPJUYAGILTN-CMDGGOBGSA-N 248.346 2.374 30 1 BEEF COC(=O)Cc1c(C)[nH]c2ccc(C#N)cc12 72187426 ZUGUDPBVSVYIMT-UHFFFAOYSA-N 228.251 2.064 30 1 BEEF Cc1nn2ccccc2c1C(=O)C1=CNCCC1 31430231 SLMUMPSLUWOXAO-UHFFFAOYSA-N 241.294 2.093 30 1 BEEF CC(=O)C1=C(O)C2=CO[C@H](C)[C@@H](C)C2=C(C)C1=O 98084782 GGTDJARUNRMSJZ-HZGVNTEJSA-N 248.278 2.225 30 1 BEEF C/C(=N\c1ccccc1)C1=C(O)OCC1=O 101938794 PREYBDRPZJNJIB-MDWZMJQESA-N 217.224 2.148 30 1 BEEF Cc1ccc([C@]2(CO)CO2)c(OCC(C)C)c1 207196496 ZKYVUFXMPSROAT-AWEZNQCLSA-N 236.311 2.248 30 1 BEEF C[C@@H](C(=O)O)[C@@H]1CCCC[C@@H](CS)C1=O 13599956 WGECAUDWTONXKZ-VGMNWLOBSA-N 230.329 2.012 30 1 BEEF O=c1[nH]c2ccccc2nc1NN=C1CCCC1 45369442 BMGLBSQNRROPTH-UHFFFAOYSA-N 242.282 2.265 30 1 BEEF O=C(C[N+](=O)[O-])c1ccccc1OC(F)(F)F 100084410 YATRFQSUJUXJHD-UHFFFAOYSA-N 249.144 2.045 30 1 BEEF in-vitro Oc1[nH]c2ccccc2c1/C=N\C[C@@H]1CCCO1 102912550 HVUMUHGVTMSUHS-QNKACBJSSA-N 244.294 2.471 30 1 BEEF C=C1CC2=C(COC2=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 238767169 DEOVNZHBRSTGRV-WZRBSPASSA-N 248.322 2.213 30 1 BEEF C=C[C@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1 2356523808 GFLHAPBHGYXEGQ-JLLWLGSASA-N 210.273 2.206 30 1 BEEF C=CCSc1ncccc1C(=O)NC(C)C 2499769 SBMBEJGUBLORQO-UHFFFAOYSA-N 236.340 2.498 30 1 BEEF CNc1c(C#N)c(Cl)c(C#N)c(NC)c1C#N 33855467 BBPSVUXNKWVJIH-UHFFFAOYSA-N 245.673 2.038 30 1 BEEF C=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)C=CC1=O 38302433 RTLQJCZEXLLNLE-MJBXVCDLSA-N 228.291 2.462 30 1 BEEF N#Cc1cc(-c2nc3cccnc3[nH]2)ccc1N 587250596 ZULIVHOODGVCQW-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF CC(=O)c1cc2c(cc1O)OC(=C(C)C)C2=O 13306487 OHWFUKAVYSSEQD-UHFFFAOYSA-N 232.235 2.464 30 1 BEEF biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@@]213 101850739 JQWAZWQLERJUJH-GLLLDNPPSA-N 244.290 2.030 30 1 BEEF CCOC1=CC(=O)c2c(O)cc(C)cc2C1=O 238737271 OAVJTPUADLLFAJ-UHFFFAOYSA-N 232.235 2.000 30 1 BEEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3C=C[C@@]2(C)C=CC1=O 2356672819 ZEGCVEWSCPBQRU-UZOMYAKVSA-N 244.290 2.196 30 1 BEEF CC1(C)[C@H]2CC[C@@]1(C)/C(=N\NC(N)=S)C2 100045198 HFTWOMIQZXSECJ-QRXJGSHGSA-N 225.361 2.022 30 1 BEEF CC1=CC(=O)[C@H]2C[C@H]1[C@]2(C)CCC(=O)O 2356324000 ONBITTFKDNJNTM-LNLATYFQSA-N 208.257 2.023 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 100781755 FJKWKEZAHVWIOR-YZSHRXGLSA-N 248.322 2.355 30 1 BEEF endogenous,in-man CCC1(CC)C(=O)N(c2ccc(C#N)cc2)C1=O 29134150 HMFRNLRWFDIHSV-UHFFFAOYSA-N 242.278 2.238 30 1 BEEF CC(=O)Nc1nc2ccc(C#N)cc2s1 584905485 JGSLDMQYARUFDJ-UHFFFAOYSA-N 217.253 2.126 30 1 BEEF in-vitro COc1cc(O)c2c(c1)CCC21C=CC(=O)C=C1 13383042 LYSXDJPKAGMDNO-UHFFFAOYSA-N 242.274 2.280 30 1 BEEF biogenic CC1=CC(=O)[C@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 85489937 FJKWKEZAHVWIOR-JFTYAQHESA-N 248.322 2.355 30 1 BEEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC=C(C)[C@H]3C[C@@H]12 85849755 SGRJYGRCAPBLSW-BGPZULBFSA-N 248.322 2.211 30 1 BEEF endogenous,in-man COC[C@@H](C)/N=C/c1c(O)[nH]c2ccccc12 101725047 ZFSUFHLAYTXSKQ-CULDGANSSA-N 232.283 2.327 30 1 BEEF N#C[C@H](c1cccnc1)[C@H](SCCO)C1CC1 1772615575 MHTKCMQFMVYDGX-CHWSQXEVSA-N 248.351 2.193 30 1 BEEF CC1=C[C@@H]2C3=C(C)CO[C@]3(O)C[C@@H](C)[C@@H]2CC1=O 2356787651 VJBQCSGCEZXSOB-CKRXIKOQSA-N 248.322 2.213 30 1 BEEF COC[C@@](C)(OC)[C@@H]1CC=C(/C=N/O)CC1 28250668 BJAKBYPYWLHUQE-CDRMENOJSA-N 227.304 2.224 30 1 BEEF in-vitro C=CCN(CC=C)C(=S)N/N=C(/C)CC 103224000 CPDQORHJUYGNJR-BENRWUELSA-N 225.361 2.321 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)CCC=C(C)[C@H]3C[C@@]12O 238777823 AHJCRWCLIOTZDF-PAPYEOQZSA-N 248.322 2.356 30 1 BEEF C=CCC(C)(C)c1nc2cc(=N)[nH]cc2[nH]1 587954464 VZXSCGCVGYBSOM-UHFFFAOYSA-N 216.288 2.224 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@](C)(O)CC[C@H]12 2356472073 KIZFTYZOGYUOIN-CQROYNQRSA-N 246.306 2.132 30 1 BEEF CC1(C)CC=CC(=O)[C@@H]1CCC1=C[C@H](O)CC1=O 2356786924 TUBSTDLRDGVTRW-RYUDHWBXSA-N 248.322 2.198 30 1 BEEF C=C[C@@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 29404019 BZKQTBHYGKLUOE-GFCCVEGCSA-N 231.251 2.400 30 1 BEEF Cc1cc2c(cc1O)[C@](C)(O)[C@@H]1O[C@H]1[C@@H]2C(C)C 2356736976 GGTIEBALGLTQQF-BARDWOONSA-N 248.322 2.429 30 1 BEEF CCCCC[C@@H](O)C=CC#CC#CC=CCO 2356755529 TXEUXMADTKQADQ-OAHLLOKOSA-N 232.323 2.039 30 1 BEEF Cc1ccsc1/C=N/Nc1cnccn1 31871383 KAFSXAUEAFRYEE-AWNIVKPZSA-N 218.285 2.293 30 1 BEEF CC(=O)CCC1=C(C)C[C@H](O)C[C@]1(C)C=O 13333958 MNRULFGPFIQZKT-WCQYABFASA-N 224.300 2.032 30 1 BEEF biogenic C=C(C)CCOCN1C=CN(C)/C1=C\N=O 136890499 AGVDOYWCKNTPHC-DHZHZOJOSA-N 223.276 2.211 30 1 BEEF COC1=CC(=O)O[C@H](c2ccc(C#N)cc2)C1 199228174 SJACSKYTRMVTCA-LBPRGKRZSA-N 229.235 2.077 30 3 BEEF CCC/C=C(\CC)C(=O)C[C@@H](O)C(=O)CC 238731492 FORDTPYVXPUZAX-AORWBKJGSA-N 226.316 2.422 30 1 BEEF C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]21CO1 238762481 OLOWABBXFXWQKP-WBSYEDSCSA-N 248.322 2.309 30 1 BEEF CC#CC#CC#C/C=C\C=C\CCOC(C)=O 238765096 CDAZLSKIZQPQBT-XAZJVICWSA-N 226.275 2.082 30 1 BEEF N#Cc1cnoc1-c1cccc(F)c1F 72178041 MMVDATSNUGTRTI-UHFFFAOYSA-N 206.151 2.491 30 1 BEEF C=C1C[C@H](c2ccc(OC)cc2)N(C)C1=O 40918938 VPABOJRORKZEPO-GFCCVEGCSA-N 217.268 2.155 30 1 BEEF Cc1conc1/N=C1\C(=O)Nc2ccccc21 103173266 RRZNJVROJNCMJQ-UHFFFAOYSA-N 227.223 2.056 30 1 BEEF COc1ccc(OC)c(/C=N/C[C@@H]2CCCO2)c1 103215780 IDDHRLZSXDXPNG-NCPSJORJSA-N 249.310 2.302 30 1 BEEF CC(=O)C=C(C)Nc1cccc(C#N)c1 2356640575 HXFXPQQIRYCJDR-UHFFFAOYSA-N 200.241 2.463 30 1 BEEF O=C1CCCC=C1[C@H](O)c1ccc([N+](=O)[O-])cc1 3965600 MTNHTQZZUUIZKF-CYBMUJFWSA-N 247.250 2.308 30 1 BEEF C=C1C(=O)O[C@H](C)C[C@H]1c1ccc2c(c1)OCO2 45284770 OUSHYAOFOQSCAT-LDYMZIIASA-N 246.262 2.391 30 1 BEEF C=C(CN(C)C)c1nc2ccc(F)cc2[nH]1 587190801 OJWCGWANYVIMGS-UHFFFAOYSA-N 219.263 2.277 30 1 BEEF CCCC=C1OC(=O)[C@]23C=CCC[C@]12O3 2356374226 QNHJCUSLWGNCOQ-NWDGAFQWSA-N 206.241 2.085 30 1 BEEF COc1ccc(O)c(/C=N/c2cc(C)on2)c1 13126637 MAAUAXGEBLCBNI-NTUHNPAUSA-N 232.239 2.448 30 1 BEEF C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 14453939 NMUKFBVCUMTQOB-ARFNZGECSA-N 248.322 2.067 30 1 BEEF endogenous,in-man COc1nccc2nc(C#Cc3ccccc3)[nH]c12 587953029 DEYYTJPXAOGWJS-UHFFFAOYSA-N 249.273 2.366 30 1 BEEF C/C(COc1ccc2oc(=O)ccc2c1)=N\O 653793864 HOJFSVWIAPLOSZ-MDWZMJQESA-N 233.223 2.022 30 1 BEEF C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@@](C)(O)[C@H]3C[C@@H]12 14453844 CLYBLORMANTURF-RMRHIDDWSA-N 248.322 2.356 30 1 BEEF CC(=O)/C=C/c1cc2ccccc2c(=O)o1 40979375 IATQFIVMNWTIGE-VOTSOKGWSA-N 214.220 2.395 30 1 BEEF N#Cc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1 84689035 SPYYLXWVVCYEME-UHFFFAOYSA-N 247.261 2.405 30 1 BEEF C=CC#CC#CC(=S)C=CC(=S)C#CC 2356478629 LCXNYGDEHZJSJZ-UHFFFAOYSA-N 228.341 2.499 30 1 BEEF CC#CC#CC#CC=CC=CCCOC(C)=O 2356491000 CDAZLSKIZQPQBT-UHFFFAOYSA-N 226.275 2.082 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C=CC(=O)[C@]12C 5757553 XSWAZIGOOCZRGU-ZBINZKHDSA-N 244.290 2.340 30 1 BEEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1O 13385113 RTRVCYIIGONVTB-OLZOCXBDSA-N 248.278 2.268 30 1 BEEF biogenic O=C1COc2c(Cl)cc(Cl)cc2N1O 35079154 PKKVXWRORYRCKE-UHFFFAOYSA-N 234.038 2.108 30 1 BEEF C=C[C@H]1C[C@@H]2C=C(C)CO[P@@](=O)(O1)O2 102881408 IHPBTAQLESIOSF-FZNYLWTLSA-N 216.173 2.431 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CC[C@@]4(C)O[C@@]34C[C@@H]12 35459257 AIHKZOVNPAYCEL-NFWBJVGKSA-N 248.322 2.452 30 1 BEEF CC1=CC(=O)[C@@H]2[C@@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 33830102 FJKWKEZAHVWIOR-OTYXGFMISA-N 248.322 2.355 30 1 BEEF in-man CCCC#CC#C/C=C/C=C/[C@H]1CC[C@H](O)O1 238769414 PODMJNCXODSZED-DHSJYIJNSA-N 230.307 2.403 30 1 BEEF C[C@]12CCC3(C[C@@H]1CC[C@H]1O[C@H]12)OCCO3 263591315 VOQOBIIWFFSTHZ-QCNOEVLYSA-N 224.300 2.097 30 3 BEEF C/N=C(\S)[C@@]1(c2cnccn2)CCCS1 26725265 FPNFFUQLQGAGKB-JTQLQIEISA-N 239.369 2.157 30 1 BEEF CCCC[C@]1(C(=O)OCC)[C@@H](C)CC=[N+]1[O-] 28958409 WNNFLVKKZAWUGI-CMPLNLGQSA-N 227.304 2.099 30 1 BEEF C/C(=N\Oc1cc(Cl)ncn1)c1ccccn1 31896256 CYIDKMRQCBBIDR-LZYBPNLTSA-N 248.673 2.328 30 1 BEEF C=C(C)C[C@@H](O)c1c(O)ccc2ccc(=O)oc12 2356674768 UCFZSSYIWRLUFS-LLVKDONJSA-N 246.262 2.498 30 1 BEEF CCCC(CCC)=NOC[C@H](O)CNC(C)C 29347408 UWBOPSQOZJDCFK-CYBMUJFWSA-N 244.379 2.318 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2C3=CC(=O)C=C[C@]3(C)CC[C@@H]12 34564460 TUFPZQHDPZYIEX-VWBVRBGYSA-N 232.279 2.030 30 1 BEEF CC1=CC(=O)[C@H]2[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1CC[C@H]2C 257415786 FJKWKEZAHVWIOR-MVFGRUCRSA-N 248.322 2.355 30 1 BEEF endogenous,in-man COC[C@H]1CCC[C@@H]1c1ccc(C(=O)NO)cc1 1772575578 FSLVYYNKYSIGHI-CHWSQXEVSA-N 249.310 2.336 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@@H]12 169430391 OSSDUQKWVVZIGP-DPXQDECBSA-N 246.306 2.276 30 1 BEEF O=C(C#Cc1ccncc1)c1ccccc1 5327 KFUHVVNWDJTSQX-UHFFFAOYSA-N 207.232 2.316 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](C[C@@H]12)C(C)=CC[C@H]3O 14451970 SGRJYGRCAPBLSW-XOBFJNJYSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1[C@H](O)[C@H]2CC(C)(C)CC2=C(CO)C12CC2 14516031 JHBDUVWVSRZMOV-AAEUAGOBSA-N 234.339 2.422 30 1 BEEF C=C(C)[C@@H]1CCC2=C(C1)[C@@H](C)[C@@H](O)[C@H](O)C2 38321948 XSCYYIVXGBKTOC-DMTCVQMQSA-N 222.328 2.421 30 1 BEEF in-man C=C(C)[C@@H]1CCC2=C(C1)[C@@H](C)[C@H](O)[C@H](O)C2 62611944 XSCYYIVXGBKTOC-MHWZDGSBSA-N 222.328 2.421 30 1 BEEF in-man C=C[C@@H]1C[C@H]2C=C(C)CO[P@@](=O)(O1)O2 72136226 IHPBTAQLESIOSF-NUPCCRGMSA-N 216.173 2.431 30 1 BEEF C=C(C)[C@@H]1Oc2ccc([C@H](C)O)cc2[C@@H]1O 2356446274 DGYNFTPATSGSKV-HJIKLVIJSA-N 220.268 2.110 30 1 BEEF CC1=C(N=Cc2ccccc2C(=O)O)N[CH]C=C1 2356844052 PDCPEHSDIMKIIQ-UHFFFAOYSA-N 241.270 2.356 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)[C@@H]3C[C@@H]12 25987063 FUJHTQQGDLWDFW-BQSGVUBFSA-N 234.295 2.254 30 1 BEEF COc1ccc(/C=C/C=N/[C@H](C)C(=O)O)cc1 653702403 FMRCRXFJEFKJCC-KPLDKYFYSA-N 233.267 2.252 30 1 BEEF CC(=O)C=CC1=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@H](O)O1 2356535292 SSFLZIBVARYADM-XBEUXYKBSA-N 236.311 2.417 30 1 BEEF C=C1C[C@H]2C(=C(CO)C13CC3)CC(C)(C)[C@H]2O 14516041 ZVWRQSVBGORCLN-GWCFXTLKSA-N 234.339 2.422 30 1 BEEF endogenous,in-man CCCCCCCn1cc2c(N)ncnc2n1 34633672 ZAXCNLRZRWVQML-UHFFFAOYSA-N 233.319 2.379 30 1 BEEF C=C1c2c(nc[nH]c2=O)O[C@@]1(C)c1ccccc1 103252081 QMJQWHWUYZMRIW-CQSZACIVSA-N 240.262 2.091 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 238759956 LBKJBRYQBJBZHN-XFFHKKHPSA-N 246.306 2.171 30 1 BEEF N#Cc1cc(C(=O)C2CC2)n2ccccc12 53294793 GNGBLZVYGJGVLY-UHFFFAOYSA-N 210.236 2.404 30 1 BEEF O=P(O)(O)[C@@H](S)c1ccc(Cl)cc1 53314746 AVCBLMMQVNLVBY-ZETCQYMHSA-N 238.632 2.446 30 1 BEEF in-vivo C=C1CCCC(C)(C)[C@]1(O)C=C[C@@H](C)O 2356699453 UAZPGDNBPIYJFY-YPMHNXCESA-N 210.317 2.421 30 1 BEEF C#Cc1nc(-c2ccc(F)cc2)cn1C#C 72176212 BNFIOGIAWFHZCZ-UHFFFAOYSA-N 210.211 2.109 30 1 BEEF C=CCN1C(=O)/C(=C/c2ccccc2)N=C1S 5852317 CYABOUGGYACUAF-LUAWRHEFSA-N 244.319 2.342 30 1 BEEF Cc1ccc(C#CS(=O)(=O)C(F)(F)F)cc1 1618954 KQUPPVAQYMLSBV-UHFFFAOYSA-N 248.225 2.239 30 1 BEEF C=C(C)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 13370749 VIUKEEZPYOJNOJ-JTQLQIEISA-N 244.246 2.378 30 1 BEEF endogenous,in-man C/C(=N\N=c1\[nH]c(C)cs1)c1ccccn1 96914499 FTIBVIJLMWPTEQ-NTEUORMPSA-N 232.312 2.105 30 1 BEEF COC(=O)CO/N=C(\C)c1ccc(Cl)cc1 169344782 NSBNLMIQVZYPGR-MDWZMJQESA-N 241.674 2.254 30 1 BEEF C=C1/C=C/[C@H](C(C)C)CC(=O)[C@@]2(CO2)[C@H]2O[C@@H]2C1 238741231 KVFSFBCTIZBPRK-ICAWTDKASA-N 248.322 2.270 30 1 BEEF CCCC=C1OC(=O)C2=C1CC[C@H]1O[C@H]21 2356570168 ZCTBULGQERTBEG-KOLCDFICSA-N 206.241 2.085 30 1 BEEF CCCCC(=O)ON1C(=O)COc2ccccc21 35075861 DDRHZWHQBILLAP-UHFFFAOYSA-N 249.266 2.060 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)C(C)=CC[C@H]3O 257540731 SGRJYGRCAPBLSW-OKWIKPQFSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]13 102983209 QWQSMEDUZQDVLA-QOZOQSQRSA-N 248.322 2.452 30 1 BEEF CC1=C(/C=N/N(C)C(N)=S)C(C)(C)CC=C1 169326896 IBGXTLBOICNVBW-RIYZIHGNSA-N 237.372 2.450 30 1 BEEF C#C[C@@H](CCC)OCN1C=CN(C)/C1=C\N=O 221053109 IHKTVXKNZKFQCW-UTEVDWOZSA-N 235.287 2.046 30 1 BEEF CC#CC#CCC=CC=CC(=O)N[C@H](C)CC 2356784221 NRCJHYZZFRHVPS-CQSZACIVSA-N 229.323 2.430 30 1 BEEF C[C@]12CCC(=O)C1=CC(=O)O[C@@H]2c1ccoc1 2356689678 SSNKDVXNYAGKDG-OLZOCXBDSA-N 232.235 2.173 30 1 BEEF CC1=CC(=O)C([C@H]2C=CCCC2)=CC1=O 100758372 ZZAHBAFDZZNNJA-JTQLQIEISA-N 202.253 2.367 30 1 BEEF N#Cc1ccc(C(=O)c2nccc(Cl)n2)cc1 1772640033 MHVOBOOZVSRBEZ-UHFFFAOYSA-N 243.653 2.233 30 1 BEEF COc1ccc(C=C(C(C)=O)C(C)=O)cc1OC 1022286 YTCOSZAOXSXWEG-UHFFFAOYSA-N 248.278 2.265 30 3 BEEF Cc1ccccc1C[C@@H](CS)C(=O)O 26962379 SUWGGMRPRFMWQQ-JTQLQIEISA-N 210.298 2.168 30 1 BEEF C=CC(C)(C)[C@@H](OC(C)=O)[C@@H]1OC1(C)C 34181121 GZPUIKJCABFTKK-UWVGGRQHSA-N 212.289 2.308 30 1 BEEF CC1=CC[C@]23O[C@]2(C)CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]13 100017304 CBRKCJOSZHRKFH-XZSFVTMWSA-N 248.322 2.452 30 1 BEEF in-vitro C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)[C@H](C)C1 100751740 OCSIKSHIPBGUCN-SNVBAGLBSA-N 243.310 2.240 30 1 BEEF C=C[C@@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1C(=C)CO 238757884 MCMBFONATRRMJY-BHPKHCPMSA-N 248.322 2.235 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC(=O)C(C)=C3C[C@H]12 257557110 UQNONRHPSCIIJO-XWURXSNNSA-N 246.306 2.420 30 1 BEEF C=C(C)[C@@H](/C=C/C(C)(C)O)COC(C)=O 14592365 VJCYZSSRCAPSRC-MLRMMBSGSA-N 212.289 2.069 30 1 BEEF C=C1CCC[C@@]2(C)[C@H]1C[C@@H]1C(=C)C(=O)O[C@@H]1[C@H]2O 238746630 WICFVILDTXFJOU-KDBYPZKRSA-N 248.322 2.211 30 1 BEEF C#CCn1cc(CN(C)C)c2ccccc21 1857771680 LNJFKJCYDCJTSX-UHFFFAOYSA-N 212.296 2.336 30 1 BEEF CC=CC#CC#CC=CC=C[C@H]1CC[C@H](O)O1 2356739135 CPWFLNIZUVXIDE-LSDHHAIUSA-N 228.291 2.179 30 1 BEEF C=C1CCC[C@]2(C)C[C@]3(O)NC(=O)C(C)=C3C[C@H]12 2356575505 PTGZLHORGUHTGU-KCPJHIHWSA-N 247.338 2.278 30 1 BEEF CSC1=CC(=O)C(SC)=C(SC)C1=O 3644403 ZWUJNEVMDJFNJO-UHFFFAOYSA-N 246.378 2.323 30 1 BEEF biogenic CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]13 70457421 CBRKCJOSZHRKFH-CLMGUBIUSA-N 248.322 2.452 30 1 BEEF biogenic,in-vitro COC1=CC(=O)c2c(c(C)c(C(C)C)n2C)C1=O 26403721 YSYJFNVMHOMSQJ-UHFFFAOYSA-N 247.294 2.366 30 1 BEEF N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1 100827971 PPGCPKFMJCJVLW-UHFFFAOYSA-N 220.235 2.448 30 1 BEEF C#Cc1ccc(C=C[C@H]2O[C@H]2CCCO)s1 2356410600 PHWIFPASRGPSFU-QWHCGFSZSA-N 234.320 2.283 30 1 BEEF CC(C)CCCCCC(=O)N(O)CCC(=O)O 58548460 ZKDGGHPJDJAZCW-UHFFFAOYSA-N 245.319 2.285 30 1 BEEF C=CCOC1=CC(=O)c2ccccc2[C@@]12CO2 84709704 RTCKVRNMXULGCC-AWEZNQCLSA-N 228.247 2.195 30 1 BEEF COc1ccccc1/C=N/O[C@@H]1CCCN(C)C1 95587079 KYJDTCBDFAWZCM-QQFZQELXSA-N 248.326 2.140 30 1 BEEF C=C1[C@H]2[C@@H]3[C@H]([C@@H](O)[C@H]2O)[C@@]1(C)CC[C@@H]3C(C)C 146751832 WESKDXUXCFNPHE-NRFRHTMUSA-N 236.355 2.213 30 1 BEEF Cc1nn(-c2ccccc2F)cc1C#N 96938395 WGBCSBQRBABSLK-UHFFFAOYSA-N 201.204 2.192 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC=C(C)[C@]3(O)C[C@H]12 238755204 WHRLAAHKCTUGLP-VCKDSHSUSA-N 248.322 2.211 30 1 BEEF C=CCn1c(O)cc(=O)nc1S[C@@H](C)CC 100490394 PXJPWNJSJXLYGY-QMMMGPOBSA-N 240.328 2.026 30 3 BEEF C=CCN1Sc2ccccc2[S@]1=O 5852428 WMBPWLZPWHTOLE-ZDUSSCGKSA-N 211.311 2.218 30 1 BEEF C=CCOc1c(F)c(O)c([N+](=O)[O-])c(F)c1F 27713042 QKWCPFMWMYQZPV-UHFFFAOYSA-N 249.144 2.283 30 1 BEEF Cc1cccc(Nc2ncccc2C#N)n1 28527599 CVOSVEMBDIJNPH-UHFFFAOYSA-N 210.240 2.400 30 1 BEEF CC(C(=O)NO)(c1ccccc1)c1ccccc1 45320948 LDAQHFMKFUATRE-UHFFFAOYSA-N 241.290 2.498 30 1 BEEF in-vivo COC[C@@H]1CCC[C@@H]1c1ccc(C(=O)NO)cc1 1772600468 FSLVYYNKYSIGHI-QWHCGFSZSA-N 249.310 2.336 30 1 BEEF C=C(C)C(=O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O 13330801 TZSBAFUMFLJLRE-UNZKQPITSA-N 248.322 2.364 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(CO)=CC[C@@H]12 14453998 PTSCCEBQBSUFRX-QXALJWCJSA-N 248.322 2.069 30 1 BEEF endogenous,in-man N#Cc1c[nH]c(-c2ccc(-n3ccnc3)cc2)n1 26981314 BWINQDZBXFMYCY-UHFFFAOYSA-N 235.250 2.134 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@H](O)[C@H]12 238773576 ANSNHOYHRRPFIU-XDQVBPFNSA-N 246.306 2.132 30 1 BEEF C=CCc1cc2c(O)nc(O)nc2nc1C1CC1 587560866 AUDBUFUWYQVDKW-UHFFFAOYSA-N 243.266 2.042 30 1 BEEF C=CC[N+](C)(C)Cc1cccc(OC)c1 13586885 HMUFMSPOHFBFEH-UHFFFAOYSA-N 206.309 2.458 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)C(=C)[C@@H]21 82047240 KNQLJJDOGQIMMT-VTPLQMEGSA-N 244.290 2.196 30 1 BEEF CC1(C)[C@@H]2CC=C(/C=N\n3cnnc3)[C@@H]1C2 100471904 XXGDBFBBQLDWKK-FITSUJRZSA-N 216.288 2.104 30 1 BEEF N#Cc1ccc(-c2nc3cc[nH]cc-3n2)cc1 100971958 VXDLENSYTMIURY-UHFFFAOYSA-N 220.235 2.448 30 1 BEEF C=CC(C)(C)OCN1C=CN(C)/C1=C\N=O 213285716 LEZVMXKSLIEBSX-CSKARUKUSA-N 223.276 2.209 30 1 BEEF CCCC1=C(C[C@@]2(C)O[C@@H]2C)COC1=O 2356718818 HGCDQKTVALTDFU-PRHODGIISA-N 210.273 2.207 30 1 BEEF CCOC(=O)C/N=C\C(S)(CC)CC 73389655 HRMZUEBZNGYZDK-FLIBITNWSA-N 217.334 2.109 30 1 BEEF C#CC[C@H](CCC)OCN1C=CN(C)/C1=C\N=O 197049389 WXAQWLKLTGJRKY-GMCKNXKJSA-N 249.314 2.436 30 1 BEEF O/N=C1/c2ccccc2-c2nc3ncccc3nc21 1857620648 XURAVYGNAAUXQP-PDGQHHTCSA-N 248.245 2.232 30 1 BEEF CC1=C(C)[C@@]2(C)O[C@@]2(C)O[C@@]2(C)O[C@@]12C 5964296 MAWVINHPBOZONV-IWDIQUIJSA-N 210.273 2.363 30 1 BEEF FCC/N=C/Nc1ccc(-c2c[nH]cn2)cc1 28091391 QANVTTAGLSXJAT-UHFFFAOYSA-N 232.262 2.486 30 1 BEEF CCOc1cccc2c1C(=O)C=C(C)C2=O 166045387 ITSYIDCJTQRVGK-UHFFFAOYSA-N 216.236 2.411 30 1 BEEF C#CC#CCCC=CC=CC(=O)NCC(C)C 2356600569 PSAKYIJFKFCZFO-UHFFFAOYSA-N 229.323 2.288 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](CCC(C)=O)[C@H]3C[C@H]12 44681116 AGIQIKMGJVLKMA-HVNMYJMUSA-N 248.322 2.500 30 1 BEEF N#Cc1ccc2nc(-c3csc(O)n3)[nH]c2c1 587016554 CCVABESKUZKETM-UHFFFAOYSA-N 242.263 2.264 30 1 BEEF Oc1ccccc1/C=N/Nc1ncc(Cl)cn1 653718391 YTOPSPKGWUVJIK-PJQLUOCWSA-N 248.673 2.282 30 1 BEEF C[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H](C3(C)C)[C@@]21C 2356587389 JFKBBEXHGRBITG-OHXZTIEFSA-N 218.296 2.383 30 1 BEEF CCCCCCCOc1ccc2nncn2n1 49793933 DZTBDNDVGTUBFX-UHFFFAOYSA-N 234.303 2.474 30 1 BEEF C=C(CN(C)C)c1nc2cccc(OC)c2[nH]1 587191782 ZHCKOXHZLPDGNE-UHFFFAOYSA-N 231.299 2.146 30 1 BEEF COC(=O)CC[C@@]1(C)[C@H]2CC[C@@H]1/C(=N/O)C2 5823048 RPPHEBMIMZESDZ-SYJARSFESA-N 225.288 2.206 30 1 BEEF N#Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 14962840 OZZRIFBHIKSSHK-GHXNOFRVSA-N 235.246 2.379 30 1 BEEF CC1(C)C=C(C(=O)O)C(=O)c2ccccc21 26838510 CVZSXWSEUDDNMJ-UHFFFAOYSA-N 216.236 2.172 30 1 BEEF C=CCNC(C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356683179 KCPGFMKOFUYKNY-JOYOIKCWSA-N 205.301 2.281 30 1 BEEF CC1=C2C[C@@H]3O[C@@H]3[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2CC1 2356442016 LFNWHSXPVWSOHN-WHJKNHOASA-N 234.295 2.062 30 1 BEEF C=CC(C)(C)c1nc2ccc(C(=O)OC)nc2[nH]1 587955983 XLFBWGLTBVMNRG-UHFFFAOYSA-N 245.282 2.208 30 1 BEEF C#CCN1CCC[C@H]2Cc3c(O)cccc3C[C@H]21 12355925 LWAYUBPNHKMRNZ-DZGCQCFKSA-N 241.334 2.205 30 1 BEEF CSC(=O)C#CC(C)(C)N1CCCCC1 40979367 STQRSPIMXGTIOE-UHFFFAOYSA-N 225.357 2.144 30 1 BEEF N#Cc1cccc(C#Cc2cccc(C#N)n2)c1 84731085 BKFUPPQEMJGYAU-UHFFFAOYSA-N 229.242 2.225 30 1 BEEF C#CCN(C)CC(=C)c1ccccc1OC 299854153 UZRDTUGYDZLBMF-UHFFFAOYSA-N 215.296 2.273 30 1 BEEF C=C(C)C(=O)CCC(C)=C[C@@H]1C(=O)C(C)=C[C@@H]1O 2356669946 TZSBAFUMFLJLRE-JSGCOSHPSA-N 248.322 2.364 30 1 BEEF COC1=C(C)O[C@H]2OC(C)=CC(C(C)=O)=C12 2356728845 VYUXCMNBSLJEAW-GFCCVEGCSA-N 222.240 2.040 30 1 BEEF CC[C@H](C)C1=C(OC)[C@H](O)[C@@](C)(CC)C1=O 2356399391 UOZDDNRMIPAGFH-HJIKLVIJSA-N 226.316 2.293 30 1 BEEF CCCCCCOC[n+]1cccc(/C=N/O)c1 103180352 VRVWNLKHQUPBEN-GXDHUFHOSA-O 237.323 2.337 30 1 BEEF Cc1oncc1CNC1=CC(=O)CC(C)(C)C1 102934581 WRTLLRPQPQIESN-UHFFFAOYSA-N 234.299 2.346 30 1 BEEF C=CCn1c(=O)c(C=O)cc2ccccc21 196988406 UUHSDSYFRGRIAK-UHFFFAOYSA-N 213.236 2.000 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)[C@@H]3C[C@H]12 253684040 FUJHTQQGDLWDFW-JCRCQARHSA-N 234.295 2.254 30 1 BEEF COc1ccc(Cl)cc1C#C/C=C/C(=O)O 587900631 UHCFXHPUSKNPFT-HWKANZROSA-N 236.654 2.341 30 1 BEEF CCC/C(=N\NC(N)=S)c1ccc(C)cc1 206949370 ULZZYSJOVWPSQF-SDNWHVSQSA-N 235.356 2.332 30 1 BEEF O=C1CCCC(OC(=O)C2CC2)=C1Cl 27449 TVSQPGAHTWMEFK-UHFFFAOYSA-N 214.648 2.143 30 1 BEEF C[C@@H](C(=O)O)[C@H]1CCCC[C@H](CS)C1=O 40688984 WGECAUDWTONXKZ-IWSPIJDZSA-N 230.329 2.012 30 1 BEEF O=C1NCc2cc(C#Cc3ccccc3)ccc21 66073792 CMSWIWJBEZTKAF-UHFFFAOYSA-N 233.270 2.330 30 1 BEEF C#CC(C)(C)Oc1ccc(CC(=O)OC)cc1 103176112 MCMFRUJSEDTFGY-UHFFFAOYSA-N 232.279 2.193 30 1 BEEF O=C(CCNc1ccc(Cl)cc1Cl)NO 1857630082 MMPFUJBCLCJWAT-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF CCCC1=C(C[C@]2(C)O[C@H]2C)COC1=O 2356718820 HGCDQKTVALTDFU-UFBFGSQYSA-N 210.273 2.207 30 1 BEEF C#CCN(C)Cc1ccc(OC)c2ncccc12 199970560 JIZLGBAUPUQKRV-UHFFFAOYSA-N 240.306 2.308 30 1 BEEF C/C=C\C#CC#Cc1ccc(CO)s1 207631748 XFCGMIGOOIZCKE-IHWYPQMZSA-N 202.278 2.171 30 1 BEEF Cc1ccc2c(c1)O[C@@]1(C)CC(=O)C(N)=CC1=N2 3945802 FLVFSJQMLPZSNG-AWEZNQCLSA-N 242.278 2.034 30 1 BEEF O=C1CCC=C1[C@@H](O)CCc1ccccc1 3965608 QLKPCYAJUDWGKQ-AWEZNQCLSA-N 216.280 2.269 30 1 BEEF N#Cc1cccc(-c2cnn(-c3ccccn3)n2)c1 13582337 SCQACYJRFBVXLW-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF Cc1nc(C#Cc2ccc(F)cn2)cs1 13680895 NWROJBFLURCECX-UHFFFAOYSA-N 218.256 2.385 30 1 BEEF C=CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1 73168992 SXNCIBMZCFCVQI-JTQLQIEISA-N 247.258 2.310 30 1 BEEF CC(=O)/C=C/c1ccc2[nH]cc(CCO)c2c1 169337061 WVZBZDMTKRSQSU-NSCUHMNNSA-N 229.279 2.305 30 1 BEEF C=C(CN(C)C)c1nc2cc(F)cc(F)c2[nH]1 587191264 SMQHPOPATGYHKX-UHFFFAOYSA-N 237.253 2.416 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccnc(Cl)c2[nH]1 587257499 CKPQCLZBLILNMH-LLVKDONJSA-N 236.706 2.361 30 1 BEEF CC(=O)C(C=Nc1ccc([N+](=O)[O-])cc1)C(C)=O 2356850788 HSSVKDYOLCTXLM-UHFFFAOYSA-N 248.238 2.091 30 1 BEEF C#CCN(C(C)=O)[C@@H](C)Cc1ccccc1 2356830547 JJOSIKPABYYKOP-LBPRGKRZSA-N 215.296 2.099 30 1 BEEF O/N=C/c1cccc[n+]1CCc1ccccc1 40980840 BJFDKASOIXIWDM-UHFFFAOYSA-O 227.287 2.025 30 1 BEEF C=C[C@]1(C)CC[C@H](O)[C@@H]2C(=O)CCC[C@H]21 254016390 JAIWPWXWIFEPPE-LPTSXCQYSA-N 208.301 2.319 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12C 14620098 IFXGCKRDLITNAU-PIXFTKHJSA-N 246.306 2.276 30 1 BEEF C=C[C@@]1(C)CC[C@H](O)[C@@H]2C(=O)CCC[C@@H]21 169342788 JAIWPWXWIFEPPE-BQUFFADESA-N 208.301 2.319 30 1 BEEF C=C(C(=O)OCC)[C@@H](O)C1CCCCC1 138059185 HUGHRSZFTTVJBD-LLVKDONJSA-N 212.289 2.047 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C[C@@]4(C)O[C@H]4C3=C(C)CC[C@H]12 2356780771 GLZFOYILRIEKJC-KHTVDDERSA-N 246.306 2.372 30 1 BEEF CCC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1 32207342 ADDSLQVWPZZUGH-ZDUSSCGKSA-N 244.294 2.294 30 1 BEEF C=C[C@]12CC(=O)[C@@]3(C(=O)O1)[C@H](C)CC[C@@]3(C)[C@@H]2C 39078738 JHLBKWMSBXQNES-UFNBPRGBSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro C=C(C)CC1=C(OCC)[C@](OC)(OCC)C1=O 3596983 VLEUGYZIWVWOML-CYBMUJFWSA-N 240.299 2.205 30 1 BEEF CC1=C/C(=C\Cl)C(=O)[C@](C)(O)C12CC2 25981006 VTHYDIXJWNNODI-PCGIRMHASA-N 212.676 2.169 30 1 BEEF Cn1cccc1/C=C/C1=CC(=O)C(C)(C)O1 34463733 VYHIFZCIANWOMJ-VOTSOKGWSA-N 217.268 2.300 30 1 BEEF CC#CC#CC#C/C=C\C=C/CCOC(C)=O 238747767 CDAZLSKIZQPQBT-BASFJDSNSA-N 226.275 2.082 30 1 BEEF COCc1cncc(C#Cc2ccccn2)c1 13487236 RGAAAHVBPQZNJG-UHFFFAOYSA-N 224.263 2.023 30 1 BEEF COc1ccc(C2=NO[C@H](C#N)CC2)cc1 40835171 LTJGAHKPVKSXHV-NSHDSACASA-N 216.240 2.102 30 1 BEEF C#CCC#CCN/N=C/Cc1ccccc1Cl 45496819 PBGIQTPVPPLUSL-SFQUDFHCSA-N 244.725 2.485 30 1 BEEF CC1=CCC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H](C1=O)[C@@H]3C4(C)C 169654293 OKZHLNWYFSWUMD-SZWMVFOSSA-N 246.306 2.109 30 1 BEEF CC(C)[C@@H]1CC[C@H](O)[C@@H]2CC[C@@H](C=O)[C@H]12 2356727549 PLLSZDUGGPZQOO-PJSNJIKXSA-N 210.317 2.255 30 1 BEEF O=C(NO)C1c2ccccc2Cc2ccccc21 45298518 SIYRPEHGIQLXJG-UHFFFAOYSA-N 239.274 2.228 30 1 BEEF in-vivo C=CCCCC(=O)c1c(O)cc(C)oc1=O 95583123 OKGZXDRJHOUDOI-UHFFFAOYSA-N 222.240 2.193 30 1 BEEF C#CC[C@@](O)(c1ccccc1)c1ccccn1 2356284663 PJPPBQVPKPWCMB-OAHLLOKOSA-N 223.275 2.341 30 1 BEEF CC(C)(O)CC(=O)C=Cc1ccc(O)cc1 2356680589 NEPGNVTULGXEGX-UHFFFAOYSA-N 220.268 2.136 30 1 BEEF COc1cc(C#N)c(/N=C(/S)C#N)cc1OC 27563233 DURCPCWOMROJJN-UHFFFAOYSA-N 247.279 2.059 30 1 BEEF C=C1C(=O)C(C)=C([C@H](C)CC)[C@H]1C(=O)O 2356796222 MZCVJQJMKGISLR-LDWIPMOCSA-N 208.257 2.189 30 1 BEEF COCCC/N=C/C1=C(O)CC(C)(C)CC1=O 17820213 CPULBFRGFFHQOR-NTEUORMPSA-N 239.315 2.295 30 1 BEEF C=CCOC(=O)N1C=C(C(=O)C(F)(F)F)CC1 26849673 SHZMWSIZEDNQGK-UHFFFAOYSA-N 249.188 2.030 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]12C 14620099 IFXGCKRDLITNAU-XEPQBVIJSA-N 246.306 2.276 30 1 BEEF COC[C@](C)(OC)[C@@H]1CC=C(/C=N/O)CC1 28250674 BJAKBYPYWLHUQE-DQSXNGOJSA-N 227.304 2.224 30 1 BEEF in-vitro C=C1C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@H]1CC[C@]2(C)O 207909380 IBAQGJZDRXBUAW-QJZXMWHDSA-N 248.322 2.356 30 1 BEEF CCOC(=O)C(=O)c1coc2cc(C#N)ccc12 587278754 KIYICLDUUHYQPU-UHFFFAOYSA-N 243.218 2.050 30 1 BEEF CC#CC#CC#CC/C=C\CCCOC(C)=O 238781354 HLXDBUZUGXAMOV-KHPPLWFESA-N 228.291 2.306 30 1 BEEF CCOC(=O)/C=C/C(=O)c1ccc(OCC)cc1 41300537 DSQIOKOMWJSDTJ-MDZDMXLPSA-N 248.278 2.387 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC[C@]4(C)O[C@@]34C[C@@H]12 100776548 AIHKZOVNPAYCEL-SKDZUJBUSA-N 248.322 2.452 30 1 BEEF endogenous,in-man C=C[C@@H]1C[C@@H]2C=C(C)CO[P@](=O)(O1)O2 195480514 IHPBTAQLESIOSF-TVLCNXBWSA-N 216.173 2.431 30 1 BEEF N#Cc1ccc2nc(C3=COCC3)[nH]c2c1 586913695 TUGOKLCSPUNGGP-UHFFFAOYSA-N 211.224 2.196 30 1 BEEF COCC(=O)c1coc2cc(C#N)ccc12 587279622 YFSWGQCGNBFLNB-UHFFFAOYSA-N 215.208 2.134 30 1 BEEF CCOC(=O)[C@@H](/C=N/OC)c1ccc(F)cc1 653732535 VMCHFALSISQZLV-KYJZABPNSA-N 239.246 2.105 30 1 BEEF C#CC#C[C@@H](O)C=CCCCCCCCCO 2356285747 KIIGQXVIHZSFAX-OAHLLOKOSA-N 234.339 2.263 30 1 BEEF C[C@@H]1CCCCCCC(=O)C=CC(=O)O1 2356617290 XETYGXGLGYXEIT-SNVBAGLBSA-N 210.273 2.398 30 1 BEEF O=C1C=CC(=CNNc2ccccc2)C=C1 13130082 SRWIAXJUKCKNSU-UHFFFAOYSA-N 212.252 2.182 30 3 BEEF C=C(C)C(=O)CP(=O)(OCC)OCC 8689915 YHPJLQOJEQDHIG-UHFFFAOYSA-N 220.205 2.398 30 1 BEEF CCCCC[C@@H](O)C#CC#C[C@@H](O)CC(C)C 473129020 DRSKNUKUKIBZIL-HUUCEWRRSA-N 236.355 2.341 30 1 BEEF CC(=O)C=CC(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H]1C=O 2356663163 VZJISTMIBCMLKD-RYDUCSDGSA-N 236.311 2.198 30 1 BEEF [N-]=[N+]=Nc1ccncc1Cn1ccsc1=N 13474374 PVEOMJKSHICWQT-UHFFFAOYSA-N 232.272 2.414 30 1 BEEF O/N=C/c1ccc[n+](CCc2ccccc2)c1 40864153 ZYSHSYISOXYOQU-RVDMUPIBSA-O 227.287 2.025 30 1 BEEF C=C(C)C(=O)[C@H]1CC(=O)C2=CC(=O)C[C@H](C)[C@]21C 42835512 AANAFIMHXPMIFQ-TURKWSHLSA-N 246.306 2.262 30 1 BEEF C=CCn1nc(-c2ccc(C)cc2)ccc1=O 64448829 XOHMCTVWRWSQIB-UHFFFAOYSA-N 226.279 2.405 30 1 BEEF C#CCCCON=C1C[C@@H]2CC[C@@H](C1)N2C 101271099 FDFCRHRWOPCEHH-STQMWFEESA-N 220.316 2.029 30 1 BEEF C#CCSc1nncn1-c1ccc(C)cc1 103282462 MUENFEPUUDPBQA-UHFFFAOYSA-N 229.308 2.301 30 1 BEEF C[C@@H]1CC=C2[C@@H]3C1=C[C@@H](O)[C@@]3(C=O)CC2(C)C 2356613740 XDBPRDMNIFDILA-JWFUOXDNSA-N 232.323 2.485 30 1 BEEF CCCCCCC=CCCNS(=O)(=O)O 2356865386 WBTJXIONXAFNAJ-UHFFFAOYSA-N 235.349 2.296 30 1 BEEF CCN(C)C(=O)/C=C/C(=O)c1ccccc1F 1857561059 NZMUFMNYSQKJPI-CMDGGOBGSA-N 235.258 2.043 30 1 BEEF C=C(C)[C@H]1Cc2cc(C(C)=O)c(O)c(O)c2O1 13305476 HAUHYXGVRGRESC-SNVBAGLBSA-N 234.251 2.180 30 1 BEEF biogenic Cc1ccc(C)c2c1C=C(C(C)(C)O)C(=O)C2=O 15151142 TYIWPAAARMXKSH-UHFFFAOYSA-N 244.290 2.223 30 1 BEEF biogenic,in-vitro C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23 15264873 UVJYAKBJSGRTHA-SIJPQNPESA-N 246.306 2.372 30 1 BEEF CCCCCCCC[C@@H]1OC(=O)[C@@H]2O[C@H]12 43397046 USJKTHWLDMJUGX-HBNTYKKESA-N 212.289 2.430 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 238776917 LBKJBRYQBJBZHN-BQZXNBEASA-N 246.306 2.171 30 1 BEEF C#Cc1nc(Nc2ccccc2)[nH]c2ncnc1-2 1772578451 PRKFJWMFXNJCLC-UHFFFAOYSA-N 235.250 2.029 30 1 BEEF O=C1C=C(N2CCCCC2)c2ccccc2C1=O 4610834 CJXORYYEEAJZSR-UHFFFAOYSA-N 241.290 2.279 30 3 BEEF C=C1C(=O)O[C@H]2[C@H]3[C@@H](CC(=O)[C@@H]3C)[C@@H](C)CC[C@H]12 2356531475 ZXCDSBGZWKGYKZ-NOWKORPPSA-N 248.322 2.355 30 1 BEEF C=C(CN(C)C)C(=O)c1ccc(C)cc1 38294186 SWKRDPAQGBETHO-UHFFFAOYSA-N 203.285 2.296 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cncn1C 587911277 CCLCJPXGGSADPF-UHFFFAOYSA-N 246.697 2.482 30 1 BEEF SC[C@@H](CCCc1ccccc1)c1nn[nH]n1 1772621479 ZZBFMYRWTCSCAW-LLVKDONJSA-N 248.355 2.236 30 1 BEEF CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@@H]2[C@H](C)C(=O)O[C@@H]2C1 49109488 JNXOQTZXOHWPCJ-AZRBTLBLSA-N 248.322 2.500 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2[C@]2(O)C[C@@H](C)CC[C@@H]12 138471749 OCAHDHABUJJDSW-REXDEQPNSA-N 248.322 2.356 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1CC=C(C)[C@H]21 169654053 OFLYCXXPHVLOQG-KBRXKUPHSA-N 248.322 2.211 30 1 BEEF C=C1C=CC(=O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12 2356486013 ASFPMOXGMLWBGK-XRHZXQNYSA-N 246.306 2.276 30 1 BEEF C[C@@]12CCC(=O)C1=CC(=O)O[C@@H]2c1ccoc1 2356689677 SSNKDVXNYAGKDG-CHWSQXEVSA-N 232.235 2.173 30 1 BEEF C=CCc1c(OC(C)=O)ccc2ccc(=O)oc12 26401050 SVCVRRCALFDFGG-UHFFFAOYSA-N 244.246 2.447 30 1 BEEF CCCCCCCCN1CCCC(=O)N1 43705754 PEBFKDDJRQCVBX-UHFFFAOYSA-N 212.337 2.474 30 1 BEEF O=C(O)[C@H]1C[C@@H]1C#Cc1ccc(Cl)cc1 169318054 LIIYTTWZCVIFFK-ONGXEEELSA-N 220.655 2.412 30 1 BEEF CCCC#CC#C/C=C/C=C/[C@@H]1CC[C@H](O)O1 238767891 PODMJNCXODSZED-SHQQZNEKSA-N 230.307 2.403 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC(=O)[C@H](C)[C@H]3C[C@H]12 2356608586 CVWWQVCLRWZYBI-DAHVATMRSA-N 248.322 2.500 30 1 BEEF O=C(NO)c1ncc(-c2ccccc2Cl)o1 95921372 OZEMICSCADZYKS-UHFFFAOYSA-N 238.630 2.114 30 1 BEEF in-vitro O=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2CO 653786721 WIEBXMONVAPEAJ-DOMZBBRYSA-N 228.291 2.008 30 1 BEEF C=CC#CC(=S)C=CC(=S)C#CC#CC 2356720158 RYMLLOPHNSUMOZ-UHFFFAOYSA-N 228.341 2.499 30 1 BEEF COc1ccc(/C=C/C(O)=C/C(C)=O)cc1O 101398882 RDHBLJWWNCVOCD-PGACXJNKSA-N 234.251 2.445 30 1 BEEF C[C@H]1C2=C(O[C@@H]1C)c1ccccc1C(=O)C2=O 34062570 IPMPPKDUYIHUFS-HTQZYQBOSA-N 228.247 2.218 30 1 BEEF N#Cc1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1 101387201 OGKOSOTXSHSDIP-DABQJJPHSA-N 228.295 2.220 30 1 BEEF COC(=O)CC/C=C/C(=O)c1ccccc1 103230559 ZXTODIWSDYLZCE-WEVVVXLNSA-N 218.252 2.379 30 1 BEEF C=C(C)CCOCN1C=CN(C)/C1=C/N=O 135930636 AGVDOYWCKNTPHC-FLIBITNWSA-N 223.276 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]12 169418175 DCKYPAZZUYXYTC-DPXQDECBSA-N 248.322 2.500 30 1 BEEF C#CCN(C)CCc1ccc(O)c2ncccc12 114240001 KDAUAZRWYCHDFB-UHFFFAOYSA-N 240.306 2.048 30 1 BEEF CCCC[C@@]1(C(=O)OCC)C[C@@H](C)C=[N+]1[O-] 28958379 ZEHGPGQXMWHBFU-PWSUYJOCSA-N 227.304 2.099 30 1 BEEF CC(=O)C1=C[C@@]2(C)[C@H](CC[C@H](O)[C@@H]2C)C1 238773207 GBUDXEBRIWMUIF-OQCKYNKVSA-N 208.301 2.319 30 1 BEEF C=C(C)[C@]12O[C@H]1[C@@]1(C)C(=CC2=O)CC[C@H](O)[C@@H]1C 5759142 PCBDXYONDOCJPR-RDEFGAFOSA-N 248.322 2.006 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@](C)(O)C1=CC=C(C)[C@H]12 2356472072 KIZFTYZOGYUOIN-BPGGGUHBSA-N 246.306 2.132 30 1 BEEF C=C1C(=O)O[C@@H]2C=C([C@H](C)CC[C@@H](C)O)C=C[C@@H]12 2356394528 CVUMSCVHCFKHAY-XYHOJCAOSA-N 248.322 2.378 30 1 BEEF N#Cc1cccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586899768 SCIINUARDLXSLE-JGZJWPJOSA-N 241.294 2.453 30 1 BEEF COC(=O)CC(=O)c1coc2cc(C#N)ccc12 587278817 MATQBMPGYAZOHI-UHFFFAOYSA-N 243.218 2.050 30 1 BEEF C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 238753949 MHUPGVCFEGYWMI-SNIKSBKOSA-N 248.322 2.067 30 1 BEEF O=C(CC12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NO 101666233 XCEXDHZVHYDBFQ-CRRMYELQSA-N 243.734 2.460 30 1 BEEF O/N=C/c1nccn1CCCc1ccccc1 103254421 ZALMKNFJMCXMPU-RVDMUPIBSA-N 229.283 2.324 30 1 BEEF CC1=CC[C@H]2[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@]1(C)O[C@H]21 1857567930 ULYFCIJIFPHWON-HRTKLIHWSA-N 248.322 2.308 30 1 BEEF CC(=NCCN(C)C)C1=C(O)C[C@@H]2[C@H]1C2(C)C 2356321933 HIWOBNTVCLBOHO-ZWNOBZJWSA-N 236.359 2.497 30 1 BEEF C=C1C(=O)O[C@H]2Cc3c(C)ccc(C)c3C[C@@H]12 13437063 GTRAODQPIPVSKC-KBPBESRZSA-N 228.291 2.500 30 1 BEEF biogenic N/N=C(\S)[C@@]1(c2ccccn2)CCCS1 26724758 YUQAJZPJJYBFIR-JTQLQIEISA-N 239.369 2.006 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC=C(C)[C@@H]21 38436895 OFLYCXXPHVLOQG-IHWVXMPCSA-N 248.322 2.211 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@H]3C[C@H]13)OC(=O)[C@@H]2C 525914817 HXALQVCJTOMNGA-LIXWVEEMSA-N 248.322 2.067 30 1 BEEF biogenic C#Cc1cccc(-c2nc3c(N)ccnc3[nH]2)c1 586879179 FGAQXNAWVDBEIC-UHFFFAOYSA-N 234.262 2.188 30 1 BEEF N#Cc1c(N2CCCCC2)[nH]c2cccnc12 13490321 AJWXIDJKSHAVHR-UHFFFAOYSA-N 226.283 2.425 30 1 BEEF C/C=C/C#CC#Cc1ccc(CO)s1 15272544 XFCGMIGOOIZCKE-NSCUHMNNSA-N 202.278 2.171 30 1 BEEF O=C1C(O)=C(O)O[C@H]1CCC#Cc1ccccc1 100914008 NFEGATDLLFPATC-NSHDSACASA-N 244.246 2.071 30 1 BEEF C#CCCCCN1C=CN(C)C1=CN=O 1857540040 VRSUPYLJJFTWLE-UHFFFAOYSA-N 205.261 2.074 30 1 BEEF C/C=C\C/C=N/c1ncnc2[nH]cnc12 103524914 ZZNYJUJEPRMVEH-OKBMCRLZSA-N 201.233 2.021 30 1 BEEF in-vitro C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@](C)(O)C3=C[C@H]12 238776784 FWXQRJXNYYJTDY-FKGLVLAHSA-N 248.322 2.356 30 1 BEEF C=CC#CC#CC(=S)/C=C/C(=S)C#CC 14771561 LCXNYGDEHZJSJZ-ZHACJKMWSA-N 228.341 2.499 30 1 BEEF CC[C@@H](O)C#CC#CC=C=CCCCCC(=O)O 14502325 YZCDHRPWTDTXRF-MWZUJGKISA-N 246.306 2.120 30 1 BEEF Cc1ccc2c(c1)C(O)=C([N+](=O)[O-])C(=O)C2(C)C 169315798 LLYQBBFMRPIPIY-UHFFFAOYSA-N 247.250 2.359 30 1 BEEF C=C1C[C@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@]12O 221414035 TYZIQKYZNZGAFY-NFAWXSAZSA-N 246.306 2.276 30 1 BEEF C=CC(C)(C)c1nc2c(C(=O)OC)ccnc2[nH]1 587955100 KCRWGGBVGVXITQ-UHFFFAOYSA-N 245.282 2.208 30 1 BEEF N#Cc1cccc(OCCCc2c[nH]cn2)c1 13580341 VHTRCEDLWZJNFZ-UHFFFAOYSA-N 227.267 2.293 30 1 BEEF N#Cc1ccc(Cn2[nH]c(=N)c3ccccc32)cc1 1857558717 SESKEQCJOOECMY-UHFFFAOYSA-N 248.289 2.369 30 1 BEEF C(#CCN1[C@H]2CCC[C@@H]1CC2)CC1=NOCC1 28872795 AGJHAEIJMDSYFJ-OKILXGFUSA-N 232.327 2.173 30 1 BEEF C=C(C)[C@@]12C[C@@]3(CO1)C(=CC2=O)CC[C@H](O)[C@@H]3C 2356719023 MWUGOQTWDLZTTB-HQRZJTNHSA-N 248.322 2.008 30 1 BEEF CC(=O)C=C(C)Nc1cccc([N+](=O)[O-])c1 2356841595 RKODTPIHPRNNHD-UHFFFAOYSA-N 220.228 2.500 30 1 BEEF CN(CCCC#N)[C@H]1CCc2c(O)cccc2C1 28004573 JPGGIRXKQRFUGC-ZDUSSCGKSA-N 244.338 2.485 30 1 BEEF C=C1C(=O)O[C@@H]2C=C([C@H](C)CC[C@H](C)O)C=C[C@H]12 238788356 CVUMSCVHCFKHAY-RDBQEKCUSA-N 248.322 2.378 30 1 BEEF O=[N+]([O-])c1ccc(O)c(C=NN2CCCCC2)c1 263604327 ONZLJAXIAZKLQL-UHFFFAOYSA-N 249.270 2.120 30 1 BEEF CC1=C2[C@H]3OC(=O)[C@H](C)[C@H]3CC[C@]2(C)C=CC1=O 155355 XJHDMGJURBVLLE-RLCDCCMLSA-N 246.306 2.420 30 1 BEEF CC(C)=CC(=O)Cc1nc2ccccc2[nH]c1=O 5316624 COXHDMLJGXAGPI-UHFFFAOYSA-N 242.278 2.001 30 1 BEEF C=C1CC[C@@H]2[C@H]([C@@H]1O)[C@H](C(=O)O)CC[C@H]2C 95913916 XACYWOIFXCHTPH-BRANHHFCSA-N 224.300 2.060 30 1 BEEF biogenic,in-vitro C=C(C)[C@@H]1Cc2c(C=O)cccc2C[C@@H]1O 2356380160 TVHWZFSMYZPWDT-JSGCOSHPSA-N 216.280 2.151 30 1 BEEF Cc1cc(C#Cc2cncnc2)ccc1F 45498002 DCUICHQOGTUMNS-UHFFFAOYSA-N 212.227 2.324 30 1 BEEF in-vivo C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@]1(C)CCCC(=C)[C@H]21 85850627 QHITWXLUTNZXMJ-XLFUENPSSA-N 248.322 2.211 30 1 BEEF Fc1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1 95589373 NUYLZVQSLMEUKH-FSEGOYHTSA-N 248.301 2.270 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1CCC(=C)[C@H]21 238762359 AQIRJWUAVQVXIM-KBRXKUPHSA-N 248.322 2.211 30 1 BEEF C=C(CN(C)C)c1nc2cc(Cl)ncc2[nH]1 587189535 AWLZRXIHARBPRI-UHFFFAOYSA-N 236.706 2.186 30 1 BEEF CCN(C)C(=O)/C=C/C(=O)c1cccc(F)c1 1857618522 SGNWYJAAVJRMQK-BQYQJAHWSA-N 235.258 2.043 30 1 BEEF O=C1C=C/C(=C\NC2CCCCC2)C(O)=C1 104011364 FTPBIFXXMODJPI-MDZDMXLPSA-N 219.284 2.373 30 3 BEEF CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)C(C)=C3C=C12 14619521 BAHMQESJBKGPTE-ZDUSSCGKSA-N 242.274 2.404 30 1 BEEF biogenic,in-vitro CC1=CC(=O)CC[C@@]2(C)[C@@H](OC=O)CC[C@@H]12 102969719 GNWMWSKEAPGFAI-RWMBFGLXSA-N 222.284 2.254 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(O)cc2[nH]1 587257682 JMMWJJNFEMJNBV-GFCCVEGCSA-N 217.272 2.019 30 1 BEEF CC1=C[C@@H]2C(=C(C)CO)C(=O)C[C@H](C)[C@@H]2CC1=O 2356392920 TYBMHGBQRJQXQU-UWJYBYFXSA-N 248.322 2.056 30 1 BEEF CN(C)C[C@H]1CC/C(=C\c2ccc(O)cc2)C1=O 5882957 JHLLLMKSGMYLON-CNELAYHGSA-N 245.322 2.316 30 3 BEEF CC1=C2C[C@H](C(=O)O)CC[C@@H](C)[C@@H]2CC1=O 2356747302 IFSIJANEHQYGIW-QNSHHTMESA-N 222.284 2.413 30 1 BEEF Cc1csc2c(C#N)c(=O)c3c(n12)CCC3 3171821 JDBZBNYMHJEZNB-UHFFFAOYSA-N 230.292 2.030 30 3 BEEF NC1=CC(=O)c2ncccc2/C1=N\c1ccccc1 27646425 GWZXEIHEAYNKPZ-NBVRZTHBSA-N 249.273 2.241 30 1 BEEF N#Cc1ccc(Nc2snc(O)c2C#N)cc1 40566847 SYPQRXGHZYJENE-UHFFFAOYSA-N 242.263 2.336 30 1 BEEF C[C@@H]1NC(=O)[C@H](C#N)[C@@H](C)[C@@H]1Cc1ccccc1 205979062 LPIFIZXQXZGGPM-AUZPSNTRSA-N 242.322 2.139 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@]4(C)O[C@]34C[C@H]12 257376485 AIHKZOVNPAYCEL-WSSAMGNPSA-N 248.322 2.452 30 1 BEEF endogenous,in-man CC=CC(=O)C[C@@H]1CC[C@H](C)[C@H](CCO)O1 1857622613 SKIHOAMJMCTWBD-DRZSPHRISA-N 226.316 2.088 30 1 BEEF C=C(C)[C@@H]1Cc2c(C=O)cccc2C[C@H]1O 2356380159 TVHWZFSMYZPWDT-GXTWGEPZSA-N 216.280 2.151 30 1 BEEF CC1=CC(=O)C2=C(C)C=C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12 2356597002 ZCQUVYYTTJUIOH-GZZJDILISA-N 244.290 2.196 30 1 BEEF C[C@@H](CC#N)CN1CC[C@H](C)CCC1=O 15937264 JOOAYDBZWZWYNP-MNOVXSKESA-N 208.305 2.185 30 3 BEEF CSC(=S)N/N=C(\C)c1ccccc1O 38175191 HJMXEJLUUDWYFP-YRNVUSSQSA-N 240.353 2.354 30 1 BEEF C=CCc1cccc2nc(CC(=O)OCC)[nH]c12 587777314 BIDRHDSEMGHKQM-UHFFFAOYSA-N 244.294 2.397 30 1 BEEF N#Cc1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587969456 TUGGKVHXBPDMCS-TZFCGSKZSA-N 239.234 2.089 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)CC(=O)C[C@@H](C)C3=C[C@@H]12 14452131 DSTJGYCTYZXZNH-KIRGAOJCSA-N 246.306 2.420 30 1 BEEF endogenous,in-man C=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](OCOC)C3 1618342 DRJBQSFFNCKLBA-FPMFFAJLSA-N 236.311 2.455 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C(=C[C@@H]12)[C@@H](C)CC[C@@H]3O 14452585 FRNIMDDQCZHAFA-ACSNOGEASA-N 248.322 2.211 30 1 BEEF endogenous,in-man CCN(CC)C1=CC(=O)C(=O)c2ccccc21 27656375 LZFMSJXMFAPKQK-UHFFFAOYSA-N 229.279 2.135 30 1 BEEF CCc1cc2c(cc1CC)C(=O)C(C#N)C2=O 39214668 YDKWRFIDFSOIMU-UHFFFAOYSA-N 227.263 2.330 30 1 BEEF Cc1cc(C)c(C(=O)/C=C(\O)C(=O)O)c(C)c1 101510011 SJTUBRICEXELFG-WDZFZDKYSA-N 234.251 2.321 30 1 BEEF CC(C)/N=C/[C@H]1C(=O)Nc2ccccc21 169688133 WCBXNUGLFKMCBA-SRMXYGTFSA-N 202.257 2.202 30 1 BEEF COC[C@H](C)/N=C\C1=C(O)CC(C)(C)CC1=O 6530780 FHECNLNBOJVOJY-VUPJLDGMSA-N 239.315 2.293 30 1 BEEF CC#CC#CC#C/C=C/C=C/CCC(C)=O 14639008 MKNPSCYLXYXFEY-HULFFUFUSA-N 210.276 2.498 30 1 BEEF COc1cc2c3c(c1)O[C@](C)(CC#N)[C@@H](C2)C3=O 587428768 QQEHEDVATVHCHZ-IINYFYTJSA-N 243.262 2.115 30 1 BEEF C=C[C@]1(C)CC[C@@H]([C@@]2(C)CCC(=O)O2)O1 2356523809 GFLHAPBHGYXEGQ-MVWJERBFSA-N 210.273 2.206 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2[C@]2(O)C[C@@H](C)CC[C@H]12 2356653662 OCAHDHABUJJDSW-GCWKKWNKSA-N 248.322 2.356 30 1 BEEF Cc1cc2c(cc1O)[C@@](C)(O)[C@H]1O[C@H]1[C@H]2C(C)C 238731799 GGTIEBALGLTQQF-ZQDZILKHSA-N 248.322 2.429 30 1 BEEF CCC(=O)CCC(=O)C(=CC[C@H](C)O)CC 2356491753 ORXJSCDQUTXZPA-JTQLQIEISA-N 226.316 2.422 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H](C)[C@H]21 38676435 HFWRIXCZNNWIBA-OLNSGIQNSA-N 248.322 2.500 30 1 BEEF C[C@@H]1CC(=O)N2CCCC3=C(CC2)[C@@H](CC3=O)C1 263638635 WFIQJTRPTAQLJG-WDEREUQCSA-N 247.338 2.314 30 1 BEEF Cc1nn(-c2ccc3ccccc3n2)c(N)c1C#N 1857634702 GKYOYJHCLLMFCI-UHFFFAOYSA-N 249.277 2.183 30 1 BEEF NC(=O)[C@@]1(c2ccccc2)O[C@H]1c1ccccc1 5489995 WMXYUOSHVXGIIN-ZFWWWQNUSA-N 239.274 2.139 30 3 BEEF C=C1CO[C@H]2Oc3ccc4ccc(=O)oc4c3[C@H]12 14594101 LBKZVXDBYGRCRP-FZMZJTMJSA-N 242.230 2.182 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc3c(cc2[nH]1)OCO3 587257474 BFWDVUNBQSLBJX-CYBMUJFWSA-N 245.282 2.042 30 1 BEEF N#CCCCn1nc(-c2ccccc2)ccc1=N 377806528 FQQRBXFUGGWGHF-UHFFFAOYSA-N 238.294 2.333 30 1 BEEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@H]3C[C@@H](C)[C@@H]2CC1=O 2356690760 JCTYUEGJVULBEI-XKYKYCOXSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@@H]12)C(C)=CC[C@H]3O 257540732 SGRJYGRCAPBLSW-WHPHWUKISA-N 248.322 2.211 30 1 BEEF endogenous,in-man Cc1ccnc2c1CCN[C@@]21CCC[C@@]2(C)O[C@H]12 963072501 SHUKDJXEQIBORB-ZNMIVQPWSA-N 244.338 2.072 30 1 BEEF CC1(C)CC(=O)C(/C=N/c2ncccn2)=C(O)C1 5130576 RGTPZHPNRMOXQN-LZYBPNLTSA-N 245.282 2.380 30 1 BEEF O=C1C(O)=CC=C/C1=C\NCc1ccccc1 103990893 AAZIUBHKPDTTST-ZRDIBKRKSA-N 227.263 2.241 30 3 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CC[C@@]4(C)O[C@@]34C[C@@H]12 35459259 AIHKZOVNPAYCEL-BWNUQWIFSA-N 248.322 2.452 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(CO)=CC[C@@H]12 14454000 PTSCCEBQBSUFRX-FRVYIDGWSA-N 248.322 2.069 30 1 BEEF endogenous,in-man O=C(NO)c1ccc(/C=C/c2ccccc2O)o1 40406383 JYWPGDYURGSVMW-AATRIKPKSA-N 245.234 2.275 30 1 BEEF CSc1ccc(/C=N/c2nnc[nH]2)cc1 299818584 ADWOWWZNOWDEBC-IZZDOVSWSA-N 218.285 2.277 30 1 BEEF C=C[C@@H]1C(=C)C(=O)Oc2cc(OC)cc(OC)c21 84712190 PBEJMAHOCNGDLP-SNVBAGLBSA-N 246.262 2.449 30 1 BEEF C=C1C(=O)[C@@]2(C(=O)NCC(C)C)CC[C@H]1C2(C)C 101374545 XYGFKZGGEVEJLS-IAQYHMDHSA-N 249.354 2.320 30 1 BEEF O=C(C=Cc1ccc2c(c1)OCO2)C1CC1 1857626360 NWDSUOFLOXFSEW-UHFFFAOYSA-N 216.236 2.408 30 1 BEEF CC(C)C(=O)Oc1cc(O)ccc1[C@]1(C)CO1 2356531622 GIEDYDBZSRWFQZ-ZDUSSCGKSA-N 236.267 2.199 30 1 BEEF C=CCNC(=O)C(C)(C(F)(F)F)C(F)(F)F 3189071 FLSDJQVWOAVOMV-UHFFFAOYSA-N 249.154 2.420 30 1 BEEF biogenic C=C1C(=O)O[C@H]2C3=C(C(=O)C[C@@H]3C)[C@@H](C)CC[C@@H]12 13585428 YJULMAVVGYRZOH-ZPNUOJQUSA-N 246.306 2.420 30 1 BEEF C[C@@H]1CC[C@H]2[C@H](OC(=O)[C@@H]2C)[C@]2(C)C(=O)C=C[C@H]12 17060630 DVCXNIHYLQWNNZ-LVKXLNOLSA-N 248.322 2.355 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@@](C)(O)[C@@H]3C[C@H]12 238773475 XRMJVTYQUFNCJQ-RPMKOLLGSA-N 248.322 2.211 30 1 BEEF CC(=O)C1=C[C@]23OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3C1 2356550500 VFLOLBPOQXTIRV-VJZJXRQDSA-N 248.322 2.500 30 1 BEEF C=C[C@@]1(C)CC[C@@H](O)[C@@H]2C(=O)CCC[C@@H]21 169342785 JAIWPWXWIFEPPE-RYDUCSDGSA-N 208.301 2.319 30 1 BEEF C=C1[C@H](CO)[C@H]2[C@H](C(C)C)CC[C@@]1(C)[C@@H]2CO 2356340233 KFSUHYMYSGYWGI-VQJWOFKYSA-N 238.371 2.462 30 1 BEEF C=C1[C@H]2[C@H]3C[C@@H](C)[C@]1(C)CC[C@]2(CC=O)C(=O)O3 33991893 NAOUIRAWBZMRCO-HTZLXXLYSA-N 248.322 2.500 30 1 BEEF C[C@@H]1CC[C@]2(C)CCC(=O)C=C2[C@]1(C)O 2356518860 FUAIEJHTNGUVMF-OASPWFOLSA-N 208.301 2.463 30 1 BEEF Cc1nn(C)c(CCc2ccccc2)c1C#N 49088469 VQHZOERTBHLWNV-UHFFFAOYSA-N 225.295 2.385 30 1 BEEF COC1=C(c2ccc(C)cc2)C(=O)C=CC1=O 299820900 HRYRUNYVLAOFGZ-UHFFFAOYSA-N 228.247 2.061 30 1 BEEF C=C[C@@H]1[C@@H]2CC3=C(CCC(=O)N3)[C@@]1(N)C[C@H](C)C2 1857607272 LMUVKGOJHKVMMY-JNIYBQFBSA-N 246.354 2.100 30 1 BEEF C#CCn1c2ccccc2c(=O)n1C(C)C 95567375 JVBAZIAWKPUAIT-UHFFFAOYSA-N 214.268 2.017 30 3 BEEF C=C1CCC[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 2356666726 OAXKIRPCKWQWOQ-GYSYKLTISA-N 234.295 2.315 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@](C)(O)[C@@H]3C[C@@H]12 2356746878 XRMJVTYQUFNCJQ-WHTBPNCESA-N 248.322 2.211 30 1 BEEF C#Cc1ccc(/C=C/[C@H]2O[C@@H]2CCCO)s1 238757187 PHWIFPASRGPSFU-WUOSCTTQSA-N 234.320 2.283 30 1 BEEF COc1cncc2nc(C#Cc3ccccc3)[nH]c12 587953510 LNYDZLRXAPCZDN-UHFFFAOYSA-N 249.273 2.366 30 1 BEEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(O)CO)C2(C)C 13372937 MVEDSOVUKKEZAJ-ARUSPNSKSA-N 236.355 2.358 30 1 BEEF biogenic C/C=C/[C@@]1(C)/C(=N\O)[C@@](C)(CCC)C(=O)N1O 17196182 DJKXSIULBUPHMY-KUYJFSOGSA-N 240.303 2.189 30 1 BEEF Cc1ccc(C)c(C#Cc2cncnc2)c1 40846929 XOIZHMAWDAZINA-UHFFFAOYSA-N 208.264 2.493 30 1 BEEF in-vivo CS/C(C)=C/C#Cc1cccc(=O)o1 14593664 MTGSJCONXJVREB-WEVVVXLNSA-N 206.266 2.258 30 1 BEEF C=C(C)[C@@H]1CCC2=CC(=O)[C@H](O)[C@@H](C)[C@H]2C1 85808694 AUWWCTMETLOZSD-UZWIWUQPSA-N 220.312 2.485 30 1 BEEF C/C=C/C(=O)C[C@@H]1CC[C@@H](C)[C@@H](CCO)O1 169340602 SKIHOAMJMCTWBD-VTMVGPOZSA-N 226.316 2.088 30 1 BEEF N/C=N\c1nc(-c2ccccn2)nc2ccccc12 27324207 LRBOTYSCDLJVPS-UHFFFAOYSA-N 249.277 2.310 30 1 BEEF COc1cc2c(cc1OC)C(=O)C(C)=C(C)C2=O 13485024 WWTARGSKJYUHSY-UHFFFAOYSA-N 246.262 2.419 30 1 BEEF biogenic CCCCCCC[C@H]1C[C@H](C(=O)O)C(=O)O1 95618113 FCCIDBCBPCNABK-VHSXEESVSA-N 228.288 2.363 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@@]23[C@@H]1CC[C@@H](C)[C@H]2CC[C@@]1(C)O[C@H]13 254078673 QWQSMEDUZQDVLA-KGFQTBEISA-N 248.322 2.452 30 1 BEEF C#CCC#CCN/N=C/Cc1ccccc1C 40980865 BRYSRQAZDIZKGI-GHRIWEEISA-N 224.307 2.140 30 1 BEEF CC1(C)C(=O)C([N+](=O)[O-])=C(O)c2ccccc21 169315795 ANWIICMUIMOIRK-UHFFFAOYSA-N 233.223 2.050 30 1 BEEF CCCC/C(CC)=N\N=C1/NC(=O)CS1 299825712 ZVHWXBUILCBSOS-WQLSENKSSA-N 227.333 2.162 30 1 BEEF C#Cc1ccc(C#CC2=C[C@H](O)CS2)s1 15205807 AIECNVLLGGLGNW-VIFPVBQESA-N 232.329 2.073 30 1 BEEF CCCC[C@]1(C(=O)OCC)C[C@@H](C)C=[N+]1[O-] 28958381 ZEHGPGQXMWHBFU-ZYHUDNBSSA-N 227.304 2.099 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@H](C)C1=CC(=O)[C@@H](C)[C@@H]12 169651223 NRLAITKLHLDNSZ-KNUVPAIGSA-N 248.322 2.355 30 1 BEEF biogenic CC[N+]1(CC)CCN(c2ccc(C#N)cc2)CC1 653788979 PVPVDVOXUIQZNM-UHFFFAOYSA-N 244.362 2.235 30 1 BEEF COc1cc2oc(=O)ccc2cc1C=CC(C)=O 2356558623 GSVYFPMXLIFUDJ-UHFFFAOYSA-N 244.246 2.404 30 1 BEEF C[C@@H]1[C@@H]2O[C@@H]2[C@]23[C@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13 2356799998 POHABXCDDHNVBF-ACVQMOHTSA-N 248.322 2.467 30 1 BEEF Cn1cncc1C#Cc1c(C=O)[nH]c2ccccc12 36388871 FPKYWKCHXWEONN-UHFFFAOYSA-N 249.273 2.114 30 3 BEEF N#Cc1nc(/C=C/c2ccccc2)oc1N 5832364 APQLOEQOOKSCNV-VOTSOKGWSA-N 211.224 2.299 30 1 BEEF CC1=CC(=O)CC[C@]2(C)[C@@H](OC=O)CC[C@@H]12 5757611 GNWMWSKEAPGFAI-AVGNSLFASA-N 222.284 2.254 30 1 BEEF COc1cc(O)cc(CC2=CC(=O)C[C@@H](C)O2)c1 13397964 WMCPLZDBHVOXCJ-SECBINFHSA-N 248.278 2.205 30 1 BEEF endogenous,in-man N#Cc1cccc2nc(-c3cncc(N)c3)[nH]c12 587254413 PJYTVMYAFCIPCN-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF CC(=O)C=CC=C(C)c1ccc(C)c(=O)o1 2356796677 NKUGIFTZCJFJTF-UHFFFAOYSA-N 218.252 2.497 30 1 BEEF CC1(C)CC(=O)C=C(c2ccc(CO)cc2)C1=O 61921095 FYAZEHKACZCADL-UHFFFAOYSA-N 244.290 2.130 30 3 BEEF CCC[C@@]12OC(=O)C[C@H]1C(=O)C(C)=C2C 2356402787 QKLQQLIQCZVCLR-CABZTGNLSA-N 208.257 2.008 30 1 BEEF C=CC(C)(C)c1nc2nc(Cl)c[nH]c-2n1 587954493 XLCRIWFUYUVFLK-UHFFFAOYSA-N 222.679 2.422 30 1 BEEF C=C1OC(=O)c2c(O)cc(OC)c(C)c2[C@H]1C 2356415952 CIGSWLXZMSXAAE-LURJTMIESA-N 234.251 2.497 30 1 BEEF N#Cc1cc2cc(-c3cccnc3)ccc2[nH]c1=O 26178316 KBNOVYUXASSDDE-UHFFFAOYSA-N 247.257 2.462 30 1 BEEF O=C1C=C/C(=N/n2cccc2)c2ccccc21 28759325 BUNYHNRKCUZZPU-SQFISAMPSA-N 222.247 2.493 30 1 BEEF O=C1C=C/C(=C2/Nc3ccc(O)cc3O2)C=C1F 136437107 BIHSBLCPCFHQTN-NTUHNPAUSA-N 245.209 2.400 30 1 BEEF in-vivo CCC[C@@H](O)C#CC#C[C@@H](O)C1CCCCC1 473129744 IKPIOGXDZLDYAO-HUUCEWRRSA-N 234.339 2.095 30 1 BEEF Cc1ccnc2[nH]c(-c3ccc(N)c(C#N)c3)nc12 587250077 SHODGDVYFPAUFN-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF C#Cc1ccc(C=C[C@H]2O[C@@H]2CCCO)s1 2356410598 PHWIFPASRGPSFU-CHWSQXEVSA-N 234.320 2.283 30 1 BEEF C[C@@]12C=CC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O 29483460 RXGAHAWBVXILPO-ZOBORPQBSA-N 218.296 2.239 30 1 BEEF C=CCNC(=O)C(C)(C)C1(O)CCCCC1 40893240 WENJOFFSWLQCDZ-UHFFFAOYSA-N 225.332 2.010 30 1 BEEF COc1ccc2nc(C#N)ccc2c1[N+](=O)[O-] 103269697 NYDBCIYPJUUGQN-UHFFFAOYSA-N 229.195 2.023 30 1 BEEF N#CCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279761 REATYYVADLFBDT-UHFFFAOYSA-N 230.179 2.437 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@H](C)C[C@@H](O)[C@H]12 2356545274 HTRZJRPJJZZSSC-PFNZZMLQSA-N 248.322 2.211 30 1 BEEF C[C@H]1NOC(=O)[C@@H]1/N=N/c1ccccc1Cl 73242752 CLSANRCUPZHXGH-CWKRBVHOSA-N 239.662 2.242 30 1 BEEF C=C1[C@H](O)C[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C 13372925 JQLYGAPDKUSNQK-MYMCGMNMSA-N 236.355 2.357 30 1 BEEF biogenic C=C[C@](C)(CC[C@@H](O)C(=C)C)OC(C)=O 238783311 YZHZKUMHYISQDP-VXGBXAGGSA-N 212.289 2.211 30 1 BEEF CCC[C@H](O)C#CC#C[C@H](O)C1CCCCC1 473129741 IKPIOGXDZLDYAO-GJZGRUSLSA-N 234.339 2.095 30 1 BEEF Cc1ccc(-c2nc3cc(=N)[nH]cc3[nH]2)cc1C#N 587189161 ZLTHRKCJIARUFT-UHFFFAOYSA-N 249.277 2.218 30 1 BEEF O[C@H]1CC[C@H](/C=C/C#Cc2cccs2)OC1 238767428 QYGKLTYSOQEEBP-YFLYKPHVSA-N 234.320 2.196 30 1 BEEF C[C@@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@H]2C)[C@]1(C)CO 2356798522 SPWVRCPZVAYVRO-HCFKVHHCSA-N 234.339 2.422 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccco2)n1 26282108 KVYMBBIZXIUNLU-NVNXTCNLSA-N 233.271 2.397 30 1 BEEF C#CCN/N=C/Cc1cccc(C(F)(F)F)c1 40424993 XVMRWMLSUREHRO-CAOOACKPSA-N 240.228 2.457 30 1 BEEF C=C1C=C[C@H](C(C)C)CC(=O)[C@]2(CO2)[C@@H]2O[C@H]2C1 2356375995 KVFSFBCTIZBPRK-DDHJSBNISA-N 248.322 2.270 30 1 BEEF C[S+](C)CCC(=O)Nc1ccc(F)cc1 26985395 YQQIAPDKVWQWFW-UHFFFAOYSA-O 228.312 2.032 30 1 BEEF C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@H]1O[C@]12C 38954570 FSTARZWWDUSKSD-LKLBULIISA-N 248.322 2.308 30 1 BEEF COCCOCC[C@@H](C#N)c1ccc(F)cc1 95872458 FGEFQAJHOFLODU-LBPRGKRZSA-N 237.274 2.486 30 1 BEEF Cc1c(CC#N)[nH]c2cc([N+](=O)[O-])ccc12 587647483 ZFAQTBOIWQUOIB-UHFFFAOYSA-N 215.212 2.451 30 1 BEEF COc1nc(C)nc(/N=C(\C)c2cccs2)n1 96932886 PXTPCUZAARLSET-KPKJPENVSA-N 248.311 2.391 30 1 BEEF C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@H]2CC[C@@]1(C)O[C@@H]13 102477564 QWQSMEDUZQDVLA-YVHBQWQQSA-N 248.322 2.452 30 1 BEEF C=CCC1=C(C)n2ncc(C(=O)O)c2NC1=C 958004550 WCCLSPKLHIFCCJ-UHFFFAOYSA-N 231.255 2.328 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]12 15207378 HQZRHGHRYBWKFN-SIJPQNPESA-N 248.322 2.453 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H](C)[C@H]21 17106942 HFWRIXCZNNWIBA-SHGFOSJLSA-N 248.322 2.500 30 1 BEEF N#Cc1c[nH]c(-c2nccn2-c2ccccc2)n1 40698467 GPFNYCRNDQHHMY-UHFFFAOYSA-N 235.250 2.134 30 1 BEEF COC(=N)[C@@H](C#N)/N=C/c1ccccc1Cl 169691750 QCINRADHCSVHOA-QXMJXDEDSA-N 235.674 2.275 30 1 BEEF CC(C)[C@@H](C)NC(=O)[C@@H](C#N)C(C)(C)C 103179557 FYPOEIMSSSIZFZ-NXEZZACHSA-N 210.321 2.333 30 1 BEEF C[C@H]1NOC(=O)[C@@H]1/N=N/c1cccc(Cl)c1 73292319 IHDMFEMOJNFNTD-CWKRBVHOSA-N 239.662 2.242 30 1 BEEF CCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@H]12 43397045 USJKTHWLDMJUGX-GMTAPVOTSA-N 212.289 2.430 30 1 BEEF CC#CC#CC#C/C=C/C=C\CCCOC(C)=O 238763041 CWMYRIMGSBQMJG-PVHUKWJHSA-N 240.302 2.472 30 1 BEEF CC#Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587953536 NEIPQOVPGAEDBT-UHFFFAOYSA-N 235.630 2.496 30 1 BEEF C/C(O)=N\c1cnc(-c2ccccc2O)cn1 61906214 GNJPKQAUROZGGQ-UHFFFAOYSA-N 229.239 2.457 30 1 BEEF C=C1CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C 1857596668 RPHUMFUPNVFYQV-DCQANWLSSA-N 224.300 2.205 30 1 BEEF C=CCc1cc(C=CC(=O)O)ccc1O 2356586728 MAYTXVQHJNLZKO-UHFFFAOYSA-N 204.225 2.219 30 1 BEEF C/C(=N\OCC(=O)O)c1ccc(Cl)c(C)c1 169344777 AATFUZAWLLQJLB-MDWZMJQESA-N 241.674 2.474 30 1 BEEF C=CC(C)(C)c1nc2cncc([N+](=O)[O-])c2[nH]1 587955640 RNVFWBOQZUJCMT-UHFFFAOYSA-N 232.243 2.330 30 1 BEEF C#Cc1cccc(-c2nc3cc(N)c(N)cc3[nH]2)c1 586880448 NARWNGMEUVTDMV-UHFFFAOYSA-N 248.289 2.376 30 1 BEEF N#C[C@H](c1cccnc1)[C@@H](SCCO)C1CC1 1772615576 MHTKCMQFMVYDGX-OLZOCXBDSA-N 248.351 2.193 30 1 BEEF CN(C)Cc1c(-c2ccc(C#N)cc2)cnn1C 1857750785 JUIBZJZXIHYCSK-UHFFFAOYSA-N 240.310 2.020 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21 1573010 PLSSEPIRACGCBO-XOBFJNJYSA-N 248.322 2.211 30 1 BEEF CC(=Nc1ccc(C)cc1C#N)N(C)C 2356815047 CODQAYBSYHNODN-UHFFFAOYSA-N 201.273 2.478 30 1 BEEF CC#CC#CC/C=C\C=C\C(=O)NCC(C)C 90755561 LFYBJVLJNNOYNG-XAZJVICWSA-N 229.323 2.288 30 1 BEEF C/C=C/C=C\C#CC#C/C=C\CCCO 238780349 XTBBWZQOIGINMP-LDKVIHIBSA-N 200.281 2.454 30 1 BEEF N#Cc1cc2c(s1)C(=O)c1ccccc1C2=O 1772579742 FOCUHPQFNHHNTC-UHFFFAOYSA-N 239.255 2.395 30 1 BEEF CCN=C(C)c1c(O)n(C)c2ccccc2c1=O 2356810771 BBHSLNANKFPCIY-UHFFFAOYSA-N 244.294 2.073 30 1 BEEF C#CCN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21 12355928 LWAYUBPNHKMRNZ-UKRRQHHQSA-N 241.334 2.205 30 1 BEEF C#CCN1CCC[C@H]2Cc3ccccc3C[C@@H]21 13781532 QBYJCHHMWPLLFC-HOTGVXAUSA-N 225.335 2.499 30 1 BEEF C(#Cc1ccc2c(n1)OCCN2)c1ccccc1 66080189 YNDZEMICBJAWPH-UHFFFAOYSA-N 236.274 2.286 30 1 BEEF C=C1c2c(nc[nH]c2=O)O[C@]1(C)c1ccccc1 103252083 QMJQWHWUYZMRIW-AWEZNQCLSA-N 240.262 2.091 30 1 BEEF CCCC[C@@H]1NC(=O)NC(C)=C1C(=O)CC 1772602739 WSOCKGUXHPSMOT-VIFPVBQESA-N 224.304 2.111 30 1 BEEF SC[C@H](CCCc1ccccc1)c1nn[nH]n1 1772621480 ZZBFMYRWTCSCAW-NSHDSACASA-N 248.355 2.236 30 1 BEEF N#Cc1ccc2nc(CCOCC3CC3)[nH]c2c1 587783531 ULRGGLWAQPDPSJ-UHFFFAOYSA-N 241.294 2.404 30 1 BEEF C=C1CC[C@@H]2C[C@H]2C=C(C(=O)O)CC[C@@H]1O 2356589636 MCHOUIJOPUPQRU-USWWRNFRSA-N 222.284 2.125 30 1 BEEF NC(=O)[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1 5488616 WMXYUOSHVXGIIN-HIFRSBDPSA-N 239.274 2.139 30 3 BEEF C=C(C)[C@H](O)COc1ccc(C/C=N/O)cc1 66078179 RYDLTTLOGVZOMQ-SJWLEHQBSA-N 235.283 2.005 30 1 BEEF O=C1NCCc2cc(C#Cc3ccccc3)ccc21 66097966 BOVJHNHRQNCDEQ-UHFFFAOYSA-N 247.297 2.372 30 1 BEEF in-vitro CC=CC=C(C)C(=O)N[C@H](C=O)[C@@H](C)CC 2356728333 GQAGJBDOVWXYQZ-CMPLNLGQSA-N 223.316 2.239 30 1 BEEF C=NN(CCC#N)c1nc2ccccc2o1 29415478 OUIXQDWXUUNNTP-UHFFFAOYSA-N 214.228 2.163 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)[C@H](C)[C@@H]3C[C@H]12 238741563 KUQPXODYYPYTSX-IMTAKKMFSA-N 246.306 2.276 30 1 BEEF C/C(=N\NCCCC1CCCCC1)C(=O)O 29220468 HUYGLVGPKQTLET-GXDHUFHOSA-N 226.320 2.397 30 1 BEEF C#CC[C@](O)(c1ccccc1)c1ccncc1 2356642293 BTEFGSDVGBGSMJ-HNNXBMFYSA-N 223.275 2.341 30 1 BEEF CC(=O)C1=C[C@]2(C)[C@H](CC[C@@H](O)[C@@H]2C)C1 15200418 GBUDXEBRIWMUIF-KKBFJBPOSA-N 208.301 2.319 30 1 BEEF endogenous,in-man C#CCN1CCC[C@@H]2Cc3ccccc3C[C@@H]21 27411341 QBYJCHHMWPLLFC-CVEARBPZSA-N 225.335 2.499 30 1 BEEF O=[N+]([O-])c1ccc(/C=N/Nc2ccncc2)cc1 84689872 WVEASJBEVFZXSP-NTEUORMPSA-N 242.238 2.436 30 1 BEEF N#Cc1ccc2ccn(-c3ccnc(N)c3)c2c1 95601391 ZTOMRPCAEDOVKA-UHFFFAOYSA-N 234.262 2.479 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@]4(C)CC[C@@H]3[C@H]4C[C@H]12 525914849 ZXDUKNNJBHKCBX-PWDJSDCWSA-N 248.322 2.452 30 1 BEEF biogenic CCCCCC1=C(OC)C(=O)C=C(OC)C1=O 103220283 YJEYKGYXRULVGP-UHFFFAOYSA-N 238.283 2.149 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2cccnc2)n1 26292348 DAQMCQAYLAIPPH-MFOYZWKCSA-N 244.298 2.199 30 1 BEEF C=C1C[C@H](Cc2ccc(OC)c(OC)c2)OC1=O 21989634 ANFYCAQQUTXCPT-LLVKDONJSA-N 248.278 2.118 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2[C@]2(O)C[C@H](C)CC[C@@H]12 2356653663 OCAHDHABUJJDSW-GHYJKHGYSA-N 248.322 2.356 30 1 BEEF C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12 82052219 PVRPBMBRMSXIHM-VGYDOTAVSA-N 246.306 2.276 30 1 BEEF CC(C)Oc1ccc([C@@H](C)C(=O)N(C)O)cc1 26254187 HINIMWBPFIPRGS-SNVBAGLBSA-N 237.299 2.425 30 1 BEEF C=CCOC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587401328 WBQOZABMIUAADB-JTQLQIEISA-N 247.294 2.114 30 1 BEEF CCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C 205640931 QKLQQLIQCZVCLR-JOYOIKCWSA-N 208.257 2.008 30 1 BEEF C=C(C)[C@@H](O)Cc1cccc2ccc(=O)oc12 2356500763 BGUVPBCJGSQXEE-LBPRGKRZSA-N 230.263 2.273 30 1 BEEF C=C(CCC(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]1C 2356696762 PLTWWOSCVCHERF-GVXVVHGQSA-N 226.316 2.293 30 1 BEEF C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12 33830282 VPOHGVWBUPKXAL-QMPIGLIWSA-N 248.322 2.356 30 1 BEEF O=C(O)c1csc(NN=C2CCCC2)n1 43013666 KXECUNDHJKYPHR-UHFFFAOYSA-N 225.273 2.183 30 1 BEEF C=C1C[C@@](CF)(c2ccccc2)OC1=O 1911577963 PAJBPEZXPICIPE-GFCCVEGCSA-N 206.216 2.355 30 1 BEEF C=C(C)C#Cc1cc(CO)ccc1OC 14489269 DHEWMSAMJLJBQB-UHFFFAOYSA-N 202.253 2.115 30 1 BEEF O=C1C=CC(=O)C1=C/C=C/c1ccccc1 1561045 GUDSEMWIKBPDPM-QPJJXVBHSA-N 210.232 2.334 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)CC(=O)C[C@H](C)C3=C[C@@H]12 14452132 DSTJGYCTYZXZNH-BHCNVRCUSA-N 246.306 2.420 30 1 BEEF endogenous,in-man C#CCC#CCN/N=C/Cc1cccc(C)c1 40977458 DXPRGIYYPPPCOP-SFQUDFHCSA-N 224.307 2.140 30 1 BEEF N#CC#Cc1cc(F)c(Cl)nc1Cl 96929982 ZDEBZVXNNMLVIN-UHFFFAOYSA-N 215.014 2.403 30 1 BEEF CCOC(=O)[C@H](/C=N/OC)c1ccc(F)cc1 653732534 VMCHFALSISQZLV-GYBQTFJISA-N 239.246 2.105 30 1 BEEF Cc1ccnc2c1CCN[C@@]21CCC[C@]2(C)O[C@H]21 963072498 SHUKDJXEQIBORB-ILXRZTDVSA-N 244.338 2.072 30 1 BEEF CCC=CC=C[C@]1(C)OC(C)=C(C(=O)O)C1=O 2356876410 ZKFHZUMENBQGNN-ZDUSSCGKSA-N 236.267 2.225 30 1 BEEF C/N=C(\S)[C@]1(c2cccnn2)CCCS1 26733846 ZLLXHMAAZDNXQV-SNVBAGLBSA-N 239.369 2.157 30 1 BEEF COC(=O)c1cc(C#N)[nH]c1-c1cccs1 1861734 RZYSLHXDBGECMB-UHFFFAOYSA-N 232.264 2.401 30 1 BEEF COc1ccc(/N=C(\C)C2=C(O)OCC2=O)cc1 101958650 CJTFCZBCIDELGD-RIYZIHGNSA-N 247.250 2.157 30 1 BEEF CCCN1C[C@@H]2c3cc(C#N)ccc3OC[C@H]2C1 143127018 GDYQVHUWFCXMBW-OCCSQVGLSA-N 242.322 2.376 30 1 BEEF C=C1C[C@H](c2ccc(OC)cc2)OC1=O 146476348 WFOAOMWVZUJKNZ-LLVKDONJSA-N 204.225 2.239 30 1 BEEF C/C=C\C#CC#C/C=C/C=C/C=C/C(=O)OC 238754817 VTWQBDRIAQOYJJ-CYCIYJSYSA-N 226.275 2.411 30 1 BEEF C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]21CO1 238768523 OLOWABBXFXWQKP-MRWSCNBVSA-N 248.322 2.309 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C 2356287375 HXALQVCJTOMNGA-NKTODWNOSA-N 248.322 2.067 30 1 BEEF C=C(C)CC1=C(OCC)[C@@](OC)(OCC)C1=O 1860373 VLEUGYZIWVWOML-ZDUSSCGKSA-N 240.299 2.205 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@@H]13)OC(=O)[C@H]2C 2356287374 HXALQVCJTOMNGA-LQSBQDLSSA-N 248.322 2.067 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1CC(=O)[C@H](C)[C@@H]12 2356531476 ZXCDSBGZWKGYKZ-RTCKQAFBSA-N 248.322 2.355 30 1 BEEF O=C1C=CC(=C2N=CC=C(c3ccccn3)N2)C=C1 37868995 NVPFFYVUEZWDKI-UHFFFAOYSA-N 249.273 2.003 30 3 BEEF CC(=O)/C=C1/C(=O)Nc2ccc(Cl)cc21 71341891 NGBDRYCUEWUGNM-RUDMXATFSA-N 221.643 2.265 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@]4(C)O[C@]34C[C@@H]12 257376483 AIHKZOVNPAYCEL-IDHVWDFASA-N 248.322 2.452 30 1 BEEF endogenous,in-man C[C@H]1CC[C@@]2(C)C=CC(=O)C=C2C=C1C(=O)O 1857640537 MHTSTPDVBKSTIH-XPTSAGLGSA-N 232.279 2.499 30 1 BEEF Cc1n[nH]c(Nc2ccc(C#N)cc2)c1C#N 13781021 GPLXUOZCXJADAG-UHFFFAOYSA-N 223.239 2.205 30 1 BEEF CN(C)C[C@@H]1CC/C(=C\c2ccc(O)cc2)C1=O 1618772 JHLLLMKSGMYLON-SRXBQZRASA-N 245.322 2.316 30 3 BEEF O=C1C2=C(OCCC2)C(=O)c2ccccc21 26156971 QVXBGFZUJLBQNF-UHFFFAOYSA-N 214.220 2.130 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H]3C(=C)C(=O)C=C[C@]3(C)C[C@@H]12 2356332833 KEHIFYUJRAWIOZ-FMVNMVDZSA-N 244.290 2.196 30 1 BEEF C#C[C@@H](CCC)OCN1C=CN(C)/C1=C/N=O 135881786 IHKTVXKNZKFQCW-AWPPVZKDSA-N 235.287 2.046 30 1 BEEF C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1O 13385112 RTRVCYIIGONVTB-CHWSQXEVSA-N 248.278 2.268 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@H](C)CC3=O 13585413 HOIDSLSDZLEMRW-HTLPYRINSA-N 246.306 2.420 30 1 BEEF biogenic C#CCn1ccc(OCc2ccccc2)cc1=O 29047642 RYMMYIKJVZTFPY-UHFFFAOYSA-N 239.274 2.061 30 1 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@H]2[C@H]2[C@@H]1CC[C@H]2C 238771421 SCFHNGVHFGOVGF-VEPFAGFCSA-N 248.322 2.211 30 1 BEEF C=C1C=CC(=O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@H]12 2356486010 ASFPMOXGMLWBGK-JLPNCARGSA-N 246.306 2.276 30 1 BEEF CN(C)C(=O)NCCCC#Cc1ccccc1 203471176 PYWUXCPRGIVNPC-UHFFFAOYSA-N 230.311 2.090 30 3 BEEF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@]23C=CC(=O)[C@]13C 263590631 DAGAGXCQQYCLAE-SLZWMYCZSA-N 246.306 2.109 30 3 BEEF Cc1cccc(C[C@H](CS)C(=O)O)c1C 26962369 LFOJGJAKJSHZSB-LLVKDONJSA-N 224.325 2.477 30 1 BEEF C=CC[C@H]1OC(=O)c2cc(OC)cc(OC)c21 45186942 OGLGMRNDUSIZTA-SNVBAGLBSA-N 234.251 2.491 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H]3[C@](C)(O)CC[C@@H]12 238737904 CHVGBCCDTOGAFF-YODMDTAWSA-N 248.322 2.356 30 1 BEEF COc1ccccc1C(=O)/C=C/C(=O)OC(C)C 1857559757 RTFKHBOMKWWBOU-CMDGGOBGSA-N 248.278 2.386 30 1 BEEF O=C1C(/C=N/C2CC2)=C(O)c2ccccc21 4677488 FQTOMXXKMRJDBV-VGOFMYFVSA-N 213.236 2.385 30 1 BEEF CC(=O)C1=C[C@@]2(C)[C@H](C)[C@@H](O)CC[C@@H]2C1 15200412 GBUDXEBRIWMUIF-KMLBCRHOSA-N 208.301 2.319 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@]3(C)[C@H](O)[C@H]12 504550792 YCGJWERFZRIVQQ-CGJOSRRZSA-N 248.322 2.211 30 1 BEEF biogenic CCC[C@@H]1O[C@@]12OC(=O)C1=C2CCC=C1 2356723463 KCMYWLXPKCWVMT-JQWIXIFHSA-N 206.241 2.085 30 1 BEEF C#CCCCC[n+]1ccc(CN=O)cc1 169713006 JYWFNYPITPHRQV-UHFFFAOYSA-N 203.265 2.044 30 1 BEEF N#Cc1ccc2nc(COC(F)(F)F)[nH]c2c1 587122312 BNHZDTBSDRIQOC-UHFFFAOYSA-N 241.172 2.471 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc3cn[nH]c3cc2[nH]1 587258084 XTKUVMFUZXINQW-CYBMUJFWSA-N 241.298 2.189 30 1 BEEF O=C(CCNc1c(Cl)cccc1Cl)NO 1857633681 XJOBHUGXKQWDGD-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF CC1=C2C(=CO[C@H](C)[C@@H]2C)C(O)=CC1=O 2356496848 PNXMEBIHNJQEAZ-POYBYMJQSA-N 206.241 2.266 30 1 BEEF CCN1C=C(C(=O)c2ccccc2)C(=O)CC1 61942777 AIPZTRDVAGCSHJ-UHFFFAOYSA-N 229.279 2.048 30 3 BEEF C=C1[C@@H]2C[C@@H](C[C@@H]2CO)[C@]1(C)CCC=O 85546672 NWUPGTXURLYYPJ-FVCCEPFGSA-N 208.301 2.176 30 1 BEEF biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@@H]12 226445142 AGIQIKMGJVLKMA-MJDBTJCESA-N 248.322 2.500 30 1 BEEF CCC(=O)CCC(=O)/C(=C/C[C@H](C)O)CC 238766484 ORXJSCDQUTXZPA-VUBLIPMDSA-N 226.316 2.422 30 1 BEEF C[C@]12CC[C@H](O)[C@H]3O[C@]31CC=C1CC[C@@H]12 27561435 GSBYPWALXRFSIV-KIJLLGNVSA-N 206.285 2.025 30 1 BEEF NC(=S)N/N=C1/CCC[C@@H]2CCCC[C@@H]12 102984161 PUEIVNWGKGUUTI-NODHTMHHSA-N 225.361 2.166 30 1 BEEF N#Cc1nc(Cl)cc2nc(CC3CC3)[nH]c12 587959539 OUTFQNSNHSGNBF-UHFFFAOYSA-N 232.674 2.435 30 1 BEEF CCCCCCCCc1c[nH]c(=O)nc1N 43260389 OOMJCKMLRUJYGF-UHFFFAOYSA-N 223.320 2.255 30 1 BEEF Cc1ccc2nc(-c3cnc(C#N)s3)[nH]c2n1 587020798 BJFOHPPOKZOUMD-UHFFFAOYSA-N 241.279 2.262 30 1 BEEF C=CCc1ccccc1/C=C/C1=NCCN1 1772581494 IZLJNQVQXZHBMH-CMDGGOBGSA-N 212.296 2.430 30 1 BEEF COC1=CC(=NCl)C=CC1=NCl 1857624080 SWPHLJNFOOCNJH-UHFFFAOYSA-N 205.044 2.276 30 1 BEEF C=CC[C@H]1C[C@@]2(C)OC[C@H](C(C)C)N2C1=O 5810005 LPGVCHYMGORIPY-DMDPSCGWSA-N 223.316 2.182 30 1 BEEF C=C1C(=O)O[C@@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]12 14453859 APMKESKZWHNIDJ-WPLOAARJSA-N 248.322 2.211 30 1 BEEF endogenous,in-man CCC[C@H](O)[C@@H]1C(=O)C(C)=C[C@H]1C[C@H](O)CC 34592156 LPDQFFNVQREPBA-QNWHQSFQSA-N 240.343 2.070 30 1 BEEF O=[N+]([O-])c1cc2nsnc2cc1C#CC1CC1 1857760164 KRWOSXRCNJWORI-UHFFFAOYSA-N 245.263 2.361 30 1 BEEF CC1=CC(OC(C)C)=N/C(=C2\C=CC=CC2=O)N1 104026733 KYYIJSVPEKNGKS-SDNWHVSQSA-N 244.294 2.224 30 3 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@H](O)[C@@H]12 14454267 ANSNHOYHRRPFIU-IGQOVBAYSA-N 246.306 2.132 30 1 BEEF C=CCSc1nncc2cnc(CCC)n12 29415369 YZKUPJZKDABRKY-UHFFFAOYSA-N 234.328 2.355 30 1 BEEF C=C1C=CC(=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 39020796 POALEKYBFVPYJR-KKQCIPQASA-N 246.306 2.276 30 1 BEEF COC(=O)CC[C@]1(C)[C@@H]2CC[C@@H]1C/C2=N\O 102936213 RPPHEBMIMZESDZ-QYCJSTRGSA-N 225.288 2.206 30 1 BEEF O=P(O)(O)[C@H](CS)CCc1ccccc1 1772622591 LBLDLPDKIAZAIG-JTQLQIEISA-N 246.268 2.095 30 1 BEEF CN(C)C[C@@H]1C[C@H]1c1n[nH]c2ccc(C#N)cc12 28960004 LJOGQAFQXBMQQW-WDEREUQCSA-N 240.310 2.100 30 1 BEEF N#CCSCc1nc2ccc([N+](=O)[O-])cc2[nH]1 1857627817 QZYWMFXCAPPLOU-UHFFFAOYSA-N 248.267 2.228 30 1 BEEF N=C(N)N/N=C1/C=Cc2cccc3cccc1c23 45189186 BXYHEMRAMXVSJC-ATVHPVEESA-N 236.278 2.054 30 1 BEEF CC(=O)C=CC1=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@@H](O)O1 2356535290 SSFLZIBVARYADM-LDZXTUBUSA-N 236.311 2.417 30 1 BEEF C=CC#Cc1ccc(C#CC=CCO)s1 2356706788 TXEUUTRGXQNIEN-UHFFFAOYSA-N 214.289 2.186 30 1 BEEF CC#Cc1nc2cc(C(F)(F)F)cnc2[nH]1 587953915 WFFYUAKTHCJPLA-UHFFFAOYSA-N 225.173 2.348 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C)CCC[C@]3(O)C[C@@H]12 2356435704 LRRAPLGHLCOGIZ-MXYBEHONSA-N 248.322 2.356 30 1 BEEF CN1CCC=C(C(=O)Cc2ccccc2)C1 27645145 DRRVARVJFQSEKL-UHFFFAOYSA-N 215.296 2.060 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CC[C@]4(C)O[C@]34C[C@@H]12 85827086 AIHKZOVNPAYCEL-LEPSDLADSA-N 248.322 2.452 30 1 BEEF in-man C=C1C[C@@H](O)[C@H](O)[C@@]2(C)C[C@@H]3[C@@H](C(C)C)[C@@H]3[C@@H]12 145283567 ALPDONWDLCRTPE-ZFPHAMITSA-N 236.355 2.213 30 1 BEEF CC(C)[C@H](N)c1nc2cccc(C#N)c2[nH]1 587259191 RHKCJXQTGNCLRV-JTQLQIEISA-N 214.272 2.090 30 1 BEEF CCCN1C[C@@H]2COc3ccc(C#N)cc3[C@@H]2C1 26167241 GDYQVHUWFCXMBW-TZMCWYRMSA-N 242.322 2.376 30 1 BEEF C#C[C@H](CC)ON=C1C[C@@H]2CC[C@@H](C1)N2C 100870556 DIILXVCVGNHOQK-RWMBFGLXSA-N 220.316 2.027 30 1 BEEF C=C(C)[C@H](O)Cc1cccc2ccc(=O)oc12 238760435 BGUVPBCJGSQXEE-GFCCVEGCSA-N 230.263 2.273 30 1 BEEF C=C(C)[C@H](O)CCC(C)=CCOC(C)=O 2356623067 AJCBRFGINYAOCJ-GFCCVEGCSA-N 212.289 2.213 30 1 BEEF C=C1[C@@H]2CC=C3C(=O)OC[C@@H]3O[C@H]2CC[C@H]1C 2356797849 ONMNYYBTYYSWNB-UKWYHXRUSA-N 234.295 2.229 30 1 BEEF C[C@@H]1CCCCCCC(=O)/C=C/C(=O)O1 6030838 XETYGXGLGYXEIT-AAXQSMANSA-N 210.273 2.398 30 1 BEEF COC(=O)c1ccc(O)c(C(=O)C=C(C)C)c1 14489183 MYNYNZOFYYKQDQ-UHFFFAOYSA-N 234.251 2.328 30 1 BEEF biogenic,in-vitro CC#CC#CC#CC/C=C\CCCCO 238739643 BUJXCSYYYRTUDX-KTKRTIGZSA-N 200.281 2.125 30 1 BEEF C=CC(C)(C)c1nc2cc(N)c(N)cc2[nH]1 587954536 ZBVAHKQOVAKOJN-UHFFFAOYSA-N 216.288 2.191 30 1 BEEF C=C1[C@H](O)C=C[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12 2356401617 KILGDXCTXYDZIZ-KYEXWDHISA-N 246.306 2.132 30 1 BEEF Cc1cnnc(C#Cc2ccc(F)c(C)c2)n1 28701689 VSOQBHWUZFWURG-UHFFFAOYSA-N 227.242 2.027 30 1 BEEF C=C/C=[N+](\C)[C@@H]1CCc2ccc(O)cc21 38425443 ORDHHPNCLHHGNQ-SJWLEHQBSA-O 202.277 2.279 30 1 BEEF in-vitro C[C@H]1C[C@H]2C(=O)C(O)=C3CCN4CCC[C@H]2[C@@]34C1 2356827362 HPZCLLYTIBASOV-SQYUCLKFSA-N 247.338 2.282 30 1 BEEF C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O 14447062 OUBGLUCJLDERNN-LHAJWOIZSA-N 248.322 2.213 30 1 BEEF N[C@@H](CS)CSCc1ccccc1 28255036 QSHJKYLNKRANSL-JTQLQIEISA-N 213.371 2.177 30 1 BEEF Fc1ccccc1/C=N/O[C@H]1CN2CCC1CC2 95590906 CGAOIVHZHYKSOV-FSEGOYHTSA-N 248.301 2.270 30 1 BEEF C#CCN(C)CC(=C)c1ccc(F)cc1 299854141 UUFZTSIDOSITEM-UHFFFAOYSA-N 203.260 2.404 30 1 BEEF O=C1C=C[C@]23CCN(Cc4cscc42)[C@H]3C1 1772580100 ZAOCLBBCVPJTHH-STQMWFEESA-N 231.320 2.103 30 1 BEEF C#Cc1ccc(OCCCc2c[nH]cn2)cc1 1546251 LMKPPWNWUJXSAQ-UHFFFAOYSA-N 226.279 2.403 30 1 BEEF in-vivo Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 26181946 YGQVGNGEXWTIOK-UHFFFAOYSA-N 244.125 2.482 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C[C@@H](C)C3=C[C@H]12 257409451 DSTJGYCTYZXZNH-KVHKNOSOSA-N 246.306 2.420 30 1 BEEF endogenous,in-man CC/C(=N\Nc1cccc2cccnc12)C(=O)O 1911577642 RAHPXLLJJUBCHV-XNTDXEJSSA-N 243.266 2.497 30 1 BEEF C[C@@H]1CC[C@@]2(C)CCC(=O)C=C2[C@]1(C)O 238784148 FUAIEJHTNGUVMF-JIMOISOXSA-N 208.301 2.463 30 1 BEEF N#Cc1coc(C2=CN3CCC2CC3)c1 13766615 JKGARLBCOXRROD-UHFFFAOYSA-N 200.241 2.218 30 1 BEEF CO/C(=C1\C(=O)C=C(C)C1=O)c1ccccc1 44031753 GYSLAAOUSQJHQR-WYMLVPIESA-N 228.247 2.142 30 1 BEEF C(#Cc1nc2cccnc2[nH]1)c1ccccc1 587953682 QDPDMZNXXXPZJO-UHFFFAOYSA-N 219.247 2.358 30 1 BEEF C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 35454942 UCBTXCZDWDKENW-RMRHIDDWSA-N 248.322 2.356 30 1 BEEF COc1ncc(C#Cc2ccc(C)cc2)cn1 40974666 JNRHLPMAQYFDFO-UHFFFAOYSA-N 224.263 2.193 30 1 BEEF CC1(C)C2=C(C[C@H]1O)C(=O)c1ccccc1C2=O 238783524 XSEDQXODSZOFLR-LLVKDONJSA-N 242.274 2.153 30 1 BEEF C=C1C[C@@H]2C(=C(CO)C13CC3)CC(C)(C)[C@H]2O 14516043 ZVWRQSVBGORCLN-MFKMUULPSA-N 234.339 2.422 30 1 BEEF endogenous,in-man CC1=CC(=O)C([C@@]2(C)CCC(=O)C2(C)C)=CC1=O 42834858 FZLVOEBHJNRBTE-OAHLLOKOSA-N 246.306 2.406 30 1 BEEF N#CCn1nnc2c(Cl)c3ncccc3cc21 73220438 KZAFDEDOTRCZKP-UHFFFAOYSA-N 243.657 2.156 30 1 BEEF [O]N1NC(=Nc2ccccc2)Nc2ccccc21 2356829826 UTZKHDXOFVODFA-UHFFFAOYSA-N 239.258 2.456 30 1 BEEF C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@@]3(O)CO)C2(C)C 40881254 MVEDSOVUKKEZAJ-KMCWBVRRSA-N 236.355 2.358 30 1 BEEF Cc1c(CC#N)[nH]c2c(C(=O)O)cccc12 587638761 VCYISTFYUDZDBL-UHFFFAOYSA-N 214.224 2.241 30 1 BEEF C=C1CCC[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 2356666730 OAXKIRPCKWQWOQ-SUNKGSAMSA-N 234.295 2.315 30 1 BEEF C=C1CC[C@H](C(C)C)C(=O)C[C@@H](O)CC[C@@H]1O 2356794102 HSTUJTMDFYTISV-XQQFMLRXSA-N 240.343 2.070 30 1 BEEF C=C[C@H](OC)c1cc(OC)c2c(c1)OCO2 13911105 BRDOXYZXXDKBND-VIFPVBQESA-N 222.240 2.297 30 1 BEEF biogenic Oc1nccc2nc(C#Cc3ccccc3)[nH]c12 587953674 PWOKLBJOQATJRK-UHFFFAOYSA-N 235.246 2.063 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]1CCC(C)=C1C=CC(=O)[C@]12C 5757552 XSWAZIGOOCZRGU-DGFSRKRXSA-N 244.290 2.340 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@]3(C)C=C2OC1=O 2356306025 ADPQFYVGJRTXKK-LKFCYVNXSA-N 230.263 2.299 30 1 BEEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@@H](O)C=C[C@@H]2C1 2356770713 GAZLXCUGSNLNIA-NRWUCQMLSA-N 236.311 2.371 30 1 BEEF CSc1ccccc1/C=C/C(=O)N(C)O 5138537 ZYOVPHVRMNKWBD-BQYQJAHWSA-N 223.297 2.269 30 1 BEEF C/C=C/C=C/C#CC#C/C=C\CCCO 238780366 XTBBWZQOIGINMP-ZOLGSEPDSA-N 200.281 2.454 30 1 BEEF C=C(C)[C@@H]1CC[C@@]2(C)C(=C)[C@@H](CO)[C@H]1[C@H]2CO 2356679098 GDBDPEOKHHMPFY-QRTUWBSPSA-N 236.355 2.382 30 1 BEEF N#CCCSC(=S)C1=C(N)CCC1 254194554 ZWLSEFOGUABCSX-UHFFFAOYSA-N 212.343 2.357 30 3 BEEF COc1cc(/C=N/Cc2cccnc2)ccc1O 5879782 RUXYHBIOGDXNDM-LZYBPNLTSA-N 242.278 2.415 30 1 BEEF CN1CCC(=C2Cc3ccccc3C2=O)CC1 13449596 FIPWUGMAEWWECL-UHFFFAOYSA-N 227.307 2.448 30 1 BEEF C/C=C/C(=O)c1c(OC)cc(OC)cc1OC 14817801 ZJNUBHSFFWAWTP-AATRIKPKSA-N 236.267 2.471 30 1 BEEF CC(C)(C)NC[C@@H](O)CON=C1CCCCC1 27708845 SMKAHGIEJDHHFH-GFCCVEGCSA-N 242.363 2.072 30 1 BEEF CC(=O)/C=C1/C(=O)Nc2c(Cl)cccc21 71418557 MGWFFXRMYNAMJD-VMPITWQZSA-N 221.643 2.265 30 1 BEEF N#Cc1ccccc1NC(O)=C1N=NN=N1 377813846 BBGDIBCBZOKJKH-UHFFFAOYSA-N 214.188 2.488 30 1 BEEF C=CCC(C)(C)c1nc2ncc[nH]c-2n1 587954375 RFUAFPBLTAPITI-UHFFFAOYSA-N 202.261 2.158 30 1 BEEF C=C1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O 2356390407 BEIMNMGGOHUFML-BYNIDDHOSA-N 236.311 2.045 30 1 BEEF CCCCCC/C=C\CCNS(=O)(=O)O 138284843 WBTJXIONXAFNAJ-FPLPWBNLSA-N 235.349 2.296 30 1 BEEF in-vitro C=C(C)[C@H]1Cc2c(cc(O)c3ccc(=O)oc23)O1 210420015 ZKVAWHGWTAJAEK-LLVKDONJSA-N 244.246 2.378 30 1 BEEF biogenic,in-vitro C=C1[C@H]2[C@H](O)[C@H](O)[C@@H]3[C@H]2[C@@H](C(C)C)CC[C@]13C 238778905 WESKDXUXCFNPHE-UBRSESRLSA-N 236.355 2.213 30 1 BEEF C=CC[C@@](C)(N)c1nc2c(C)nccc2[nH]1 587257570 GQAFOSCUUKUYPJ-GFCCVEGCSA-N 216.288 2.016 30 1 BEEF C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@]2(C[C@@H](C)C(=O)N2)C1 2356792689 KBKITRJCGPHIPB-FMKNKJFCSA-N 247.338 2.232 30 1 BEEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1 2356811121 BEIBMEWWUFQYTQ-HZSPNIEDSA-N 246.354 2.266 30 1 BEEF C[N+](C)(C)/C=N\c1cccc2nsnc12 95558847 PUGKPOXUGBQSCB-XFFZJAGNSA-N 221.309 2.057 30 1 BEEF C=CC#Cc1ccc(C#C/C=C\CO)s1 215811943 TXEUUTRGXQNIEN-XQRVVYSFSA-N 214.289 2.186 30 1 BEEF N#Cc1cccc2nc(COC(F)(F)F)[nH]c12 587126484 XPRRXRGWBDJAAH-UHFFFAOYSA-N 241.172 2.471 30 1 BEEF CC(C)NC(=O)[C@]1(C#N)C=C1c1ccccc1 95566844 UHLWIKMYDZLPCJ-AWEZNQCLSA-N 226.279 2.118 30 3 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@H]2C(=C)CC[C@H]12 103277686 JACOXIUOTHSYLC-QMVSFRDZSA-N 248.322 2.069 30 1 BEEF CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCNC1 29129511 JRLQHFJOFRKAKS-CYBMUJFWSA-N 249.745 2.005 30 1 BEEF C/C=C\C#CC#C/C=C\C(=O)N(C)CC(C)C 238731588 LUIKRQNIARYCMK-KSIKAEMPSA-N 229.323 2.240 30 1 BEEF CCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O 95585962 KMPZFUDMZQULSX-KRWDZBQOSA-N 248.303 2.108 30 1 BEEF C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21 13826577 GNOHLPXINNYCLR-GXTWGEPZSA-N 229.323 2.367 30 1 BEEF C=CC[C@H]1[C@@H](C)[C@H](C)[C@H](SO)[S@]1=O 205259852 BWCBRBXZARMWOF-OFVGIVJASA-N 220.359 2.498 30 1 BEEF C=C(C)[C@H](COC(C)=O)C[C@H]1OC1(C)C 238771433 NEEHMGDLBSFXCX-WDEREUQCSA-N 212.289 2.309 30 1 BEEF CO/N=C/c1cc(OC)cc(-c2ccccn2)n1 13382340 WOCWELSPPBUMDA-OQLLNIDSSA-N 243.266 2.133 30 1 BEEF C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@H]1CC[C@H]2O 299809869 RXGAHAWBVXILPO-DGAVXFQQSA-N 218.296 2.239 30 1 BEEF C#C[C@H](O)C=CCCCCCCC(=O)OC 2356609009 LQSJBMSGPQIZBT-LBPRGKRZSA-N 224.300 2.050 30 1 BEEF C#CC#C[C@@H](O)/C=C/CCCCCCCCO 14639197 KIIGQXVIHZSFAX-NRMKIYEFSA-N 234.339 2.263 30 1 BEEF endogenous,in-man O/N=C/c1cccc[n+]1CCCc1ccccc1 40393622 JLDPUANBWZZEPY-UHFFFAOYSA-O 241.314 2.415 30 1 BEEF C=C1C=C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@H]12 238762066 JCYJAIZLQCIHBH-OMVNPZBFSA-N 246.306 2.131 30 1 BEEF C#Cc1cnc2nc(OC)n(C(CC)CC)c2n1 1857635013 MJESADNUMLJJFK-UHFFFAOYSA-N 244.298 2.177 30 1 BEEF O=C1C=CC(=NNc2ccccc2[N+](=O)[O-])C=C1 104031602 BOZTWWWDXUWPOM-UHFFFAOYSA-N 243.222 2.058 30 3 BEEF CC#Cc1nc2cc(OC)c(C)cc2[nH]1 587953441 LDDVDUBJQPUGQQ-UHFFFAOYSA-N 200.241 2.251 30 1 BEEF O=C(NO)c1coc(-c2ccc(Cl)cc2)n1 653691230 KHHYTDYDQPEPGS-UHFFFAOYSA-N 238.630 2.114 30 1 BEEF CC=C(C)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@@H]3C1=O 2356698751 MMWGCQZZWWLJIN-YVLXSGLVSA-N 246.306 2.215 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@H]12 238761916 DOTNUPYMOWSLMW-MFKJESAVSA-N 248.322 2.067 30 1 BEEF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CC#N 587646464 AVYALOGKUVOBGA-UHFFFAOYSA-N 215.212 2.451 30 1 BEEF CCCC#CC#CC=CC=C[C@H]1CC[C@@H](O)O1 2356656945 PODMJNCXODSZED-GJZGRUSLSA-N 230.307 2.403 30 1 BEEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1 2356811122 BEIBMEWWUFQYTQ-IHRRRGAJSA-N 246.354 2.266 30 1 BEEF CCCCCCC[C@H](O)C1=CCOC1=O 103299584 KTHFRFBMLTWLKX-NSHDSACASA-N 212.289 2.191 30 1 BEEF CCCCCCC=CCCC[C@H](O)[C@H](N)CO 2356542833 GAPOVTCESQJLFA-KGLIPLIRSA-N 243.391 2.364 30 1 BEEF CCC=CC=C[C@@](C)(O)C1=CC(=O)C[C@@H](C)N1 2356670152 BICQIIMUXNNGDO-BXUZGUMPSA-N 235.327 2.095 30 1 BEEF C[C@H](CS)C(=O)[C@@H]1CCCC[C@H]1C(=O)O 26576021 WLQOEPGGWNHJGZ-IWSPIJDZSA-N 230.329 2.012 30 1 BEEF C[C@H]1OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1C 34062571 IPMPPKDUYIHUFS-JGVFFNPUSA-N 228.247 2.218 30 1 BEEF COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1 72177786 LGJCELWOOPXKFE-HSKKLARCSA-N 234.251 2.197 30 1 BEEF in-vitro CC(C)/C=C1\C(=O)C(=O)c2ccccc2C1=O 169697438 BMMNZGDLQGSKJM-XFFZJAGNSA-N 228.247 2.217 30 1 BEEF C=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 2356571403 QENSSLHXJBTFPU-UBIZHFCBSA-N 248.322 2.500 30 1 BEEF C[S@@](=O)CCC(=O)/C=C/c1ccccc1 27441214 TVFVGAIDIYRNDD-KIUWMYQTSA-N 222.309 2.038 30 1 BEEF CCCCCCC[C@H]1C[C@@H](C(=O)O)C(=O)O1 95618115 FCCIDBCBPCNABK-UWVGGRQHSA-N 228.288 2.363 30 1 BEEF endogenous,in-man CC(C)=NNc1nc(-c2ccccc2)cc(=O)[nH]1 169338776 JMXJVULOKUOYFU-UHFFFAOYSA-N 242.282 2.245 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@H]21 238746461 FKBUODICGDOIGB-AIUMHDJVSA-N 248.322 2.211 30 1 BEEF C#CCCCc1nc2cccc(C)c2c(=O)o1 1857756523 BERCHRNTEYSXQP-UHFFFAOYSA-N 227.263 2.452 30 1 BEEF N#Cc1cc(F)cc(C(=O)Nc2cccnc2)c1 58523560 YQZDHDCVBIQFEB-UHFFFAOYSA-N 241.225 2.345 30 1 BEEF CCCCCCC=CCCC[C@H](O)[C@@H](N)CO 2356542830 GAPOVTCESQJLFA-KBPBESRZSA-N 243.391 2.364 30 1 BEEF CCCC[C@]1(C(=O)OCC)C[C@H](C)C=[N+]1[O-] 28958386 ZEHGPGQXMWHBFU-CMPLNLGQSA-N 227.304 2.099 30 1 BEEF CCCCCCCC[N+](C)(C)CCO 38158027 OCAPHIRVDIMADR-UHFFFAOYSA-N 202.362 2.416 30 1 BEEF CCOC(=O)[C@@]1(CCCc2ccccc2)CO1 40466053 SOPMCXNSCRPNRU-CQSZACIVSA-N 234.295 2.341 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC[C@H](C)[C@]21O 95563843 JTWTUCVHWYJHKC-OHJULZJPSA-N 248.322 2.211 30 1 BEEF C=C[C@@H]1C[C@H]2C=CCO[P@@](=O)(O1)O2 138859240 HEFHKSYPUAMSGC-RBDZCENOSA-N 202.146 2.041 30 1 BEEF CC1=C[C@@H]2C(=C(C)CO)C(=O)C[C@H](C)[C@H]2CC1=O 2356392918 TYBMHGBQRJQXQU-AXTRIDKLSA-N 248.322 2.056 30 1 BEEF CC(C)NC(=O)[C@@]1(C#N)C=C1c1ccccc1 95566845 UHLWIKMYDZLPCJ-CQSZACIVSA-N 226.279 2.118 30 3 BEEF CCCCCCC=CCCC[C@@H](O)[C@H](N)CO 2356542837 GAPOVTCESQJLFA-ZIAGYGMSSA-N 243.391 2.364 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CCC(=C)[C@H]23 38977528 MTTHCEUZUAEDTP-CUZKYEQNSA-N 246.306 2.372 30 1 BEEF C=C(CO)C(=O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@]21C 39042910 HSEYGUUBMYCCIJ-PSOPSSQASA-N 248.322 2.056 30 1 BEEF C/C=C/C#CC(=O)c1ccc(/C=C/C(=O)O)o1 214818092 DMVOIMZYBMLJHN-BJACCRESSA-N 230.219 2.140 30 1 BEEF Cc1cc(C)c(C(=O)C[n+]2ccn(C)c2)c(C)c1 26388237 XDVGDXWLGXPDIB-UHFFFAOYSA-N 243.330 2.121 30 1 BEEF Cc1ccc(C#Cc2cnc(C)nc2)cc1 40835067 JEQFBTQIPCFDDS-UHFFFAOYSA-N 208.264 2.493 30 1 BEEF CCC[C@@H]1Oc2ccc(F)cc2N(O)C1=O 103291689 UJPXTSGSNOEPBZ-JTQLQIEISA-N 225.219 2.109 30 1 BEEF C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@]1(C)O[C@@H]13 238748285 QWQSMEDUZQDVLA-ZRAAZYCQSA-N 248.322 2.452 30 1 BEEF CC1(C)CC(=O)C=C(c2n[nH]nc2C2CC2)C1 61921117 XBPCFIDRJZAEHP-UHFFFAOYSA-N 231.299 2.455 30 3 BEEF COC(=O)CC[C@]1(C)[C@H]2CC[C@@H]1/C(=N/O)C2 5823050 RPPHEBMIMZESDZ-YCXVGSBOSA-N 225.288 2.206 30 1 BEEF C=C1[C@@H](C)CC[C@]2(C)C3=C(COC3=O)[C@@H](O)C[C@@H]12 137783994 YIADAXTULGQCOZ-REXDEQPNSA-N 248.322 2.213 30 1 BEEF C=CC/C=N/n1c(S)nnc1-c1ccncc1 1857587836 SSNNNEPHRGQGPR-AWNIVKPZSA-N 245.311 2.039 30 1 BEEF C=C1[C@@H]2CC=C3C(=O)OC[C@H]3O[C@H]2CC[C@H]1C 2356797848 ONMNYYBTYYSWNB-RFUOJGKKSA-N 234.295 2.229 30 1 BEEF CSCCCCCC[C@@H](C(=O)O)[N+](=O)[O-] 64624902 OYVQDVFETKTZRR-QMMMGPOBSA-N 235.305 2.030 30 1 BEEF in-vitro C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@@H]3C[C@@H]12 2356510079 NDQHUIYPUSKCIU-LBSLZEFRSA-N 248.322 2.500 30 1 BEEF C[C@@H](C(=O)O)[C@@H]1CCCC[C@H](CS)C1=O 40688982 WGECAUDWTONXKZ-HLTSFMKQSA-N 230.329 2.012 30 1 BEEF C=C(C)[C@H]1COc2ccc(C(=O)O)c(O)c21 13461682 HVHPDAITWKQVGK-MRVPVSSYSA-N 220.224 2.143 30 1 BEEF biogenic C[C@H]1CC2=C(CO1)C(=O)c1ccccc1C2=O 140180188 SETVXHJJICHNOS-QMMMGPOBSA-N 228.247 2.171 30 1 BEEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@H]3[C@H]2OC 2356693181 AIJNIJKGHUVIFA-AJSWTNHPSA-N 222.328 2.232 30 1 BEEF C=C(C)[C@H]1Cc2c(ccc(C(=O)OC)c2O)O1 14824243 UNXITPCUASJXAZ-LLVKDONJSA-N 234.251 2.058 30 1 BEEF COc1cccc(NC(=O)/N=C2\CCCN2C)c1 33956573 BVPKBYWSGUFDLG-NTCAYCPXSA-N 247.298 2.351 30 1 BEEF CC(C)=CC1=C(N)C(=O)c2ccccc2C1=O 45256295 SOVGANLMVDXFJR-UHFFFAOYSA-N 227.263 2.245 30 1 BEEF C=CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2C1 1772633024 DGIIPCOOPIWNOE-INIZCTEOSA-N 248.346 2.393 30 1 BEEF CC(C)[C@H](C)NC(=O)[C@H](C#N)C(C)(C)C 103179564 FYPOEIMSSSIZFZ-UWVGGRQHSA-N 210.321 2.333 30 1 BEEF C=C1C(=O)C(C)=C([C@@H](C)CC)[C@@H]1C(=O)O 2356796224 MZCVJQJMKGISLR-QUBYGPBYSA-N 208.257 2.189 30 1 BEEF O=C1CCCC(=O)C1=Cc1ccccc1 34155955 ZGZPGXLBQQDTLU-UHFFFAOYSA-N 200.237 2.392 30 1 BEEF C=C1CCC[C@]2(C)C(=O)[C@@H]3O[C@]3(C(=C)CO)C[C@@H]12 34397884 PAOOTNFBCFCXHR-MXAVVETBSA-N 248.322 2.008 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)C(=O)CC3 238774529 ZNJCOKLSWJWJJU-NYNLCMDTSA-N 232.279 2.174 30 1 BEEF biogenic C=C1C(=O)C(C)=C([C@H](C)CC)[C@@H]1C(=O)O 2356796223 MZCVJQJMKGISLR-LHLIQPBNSA-N 208.257 2.189 30 1 BEEF CCCCCCC=CCCC[C@@H](O)[C@@H](N)CO 2356542835 GAPOVTCESQJLFA-UONOGXRCSA-N 243.391 2.364 30 1 BEEF CC1(C)CC2=C(O)C(=O)[C@]3(CO)C[C@@]3(C)[C@H]2C1 2356814229 BYSZOUPZMAEUDU-QCZZGDTMSA-N 236.311 2.206 30 1 BEEF C1C2C[C@@H]3C(C2=NN=C2C4C[C@@H]5C2[C@@H]5C4)[C@@H]13 263591371 YIUDXEPKYDDLNI-JXAHAUOISA-N 212.296 2.355 30 3 BEEF Cc1c(NCC=O)c(O)c2ccccc2c1O 169721097 BIEGPSSMXDOFPB-UHFFFAOYSA-N 231.251 2.170 30 1 BEEF C=CCOc1cccc2c1CCN(C)CC2 28014263 XVIIJWXMJCEFCS-UHFFFAOYSA-N 217.312 2.282 30 1 BEEF COc1cc(C#N)ccc1[C@H]1CCc2cncn21 35282814 HIXAIFSCQRUDBN-CYBMUJFWSA-N 239.278 2.299 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC(=O)C(C)=C3C[C@@H]12 105508714 UQNONRHPSCIIJO-RJRPWBDWSA-N 246.306 2.420 30 1 BEEF C=C(CN(C)C)c1nc2ccc(OC)cc2[nH]1 587190298 JPRJCCQMHPFUJC-UHFFFAOYSA-N 231.299 2.146 30 1 BEEF C=C(NOC(=O)OCC)C(=O)c1ccccc1 2572259 FFNORCKZQCZSLJ-UHFFFAOYSA-N 235.239 2.061 30 1 BEEF CN(C)C[C@]1(C)CC(=O)C(c2ccccc2)=CO1 26376003 RDMMVOQLGZDIRZ-HNNXBMFYSA-N 245.322 2.337 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12C[C@H]1C(C)=CC[C@H]13 2356449193 DNIJEKGQVSVEIX-PRSHDEELSA-N 246.306 2.372 30 1 BEEF CCC=CC=C[C@](C)(O)C1=CC(=O)C[C@@H](C)N1 2356670154 BICQIIMUXNNGDO-RISCZKNCSA-N 235.327 2.095 30 1 BEEF CC(=O)n1cc(CC#N)c2ccc(O)cc21 96909827 MCECMTPITIDKOO-UHFFFAOYSA-N 214.224 2.073 30 1 BEEF Cc1cc2c(cc1C)C(=O)[C@@H](C#N)CO2 29413746 XZNBMWWHJRQMSA-VIFPVBQESA-N 201.225 2.018 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCC=O)O2 587403925 ANGJEMINZBPBNI-JTQLQIEISA-N 247.294 2.280 30 1 BEEF N#C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccccc12 653890206 CEYYUSRMTXYKIV-HMDURAKOSA-N 236.274 2.222 30 1 BEEF C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1OC 34960948 DRDPBPLANWLBOF-OLZOCXBDSA-N 248.278 2.039 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@@](C)(O)[C@H]21 95562501 QRVGCXGOIPXKQE-MJDBTJCESA-N 248.322 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1CCC(=O)[C@]12C 14620102 HPJYKMSFRBJOSW-PIXFTKHJSA-N 248.322 2.500 30 1 BEEF C=C1C(=O)C[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 257465619 KNQLJJDOGQIMMT-ZMJPVWNMSA-N 244.290 2.196 30 1 BEEF C#Cc1ccccc1[Si](C)(C)c1ccccc1 306120818 UDRAEMJGTRBUKO-UHFFFAOYSA-N 236.390 2.491 30 1 BEEF C=CCOC1=N/C(=C2/C=CC=CC2=O)NC(C)=C1 104020315 OEKGWZZNXTYPSN-KAMYIIQDSA-N 242.278 2.001 30 3 BEEF C[C@]1(C=O)CC(=O)c2ccc3c(c2O1)CCCC3 587520597 AHYCUQQAQOUURO-OAHLLOKOSA-N 244.290 2.488 30 1 BEEF C=C1C[C@H](O)CC(C)(C)[C@@H]1C=CC1=CC(=O)OC1 2356717541 UIHDTNVVJIKGAY-QWHCGFSZSA-N 248.322 2.379 30 1 BEEF CN(C)CCC/N=C/c1c(O)[nH]c2ccccc12 5127405 YZPDDLSWZDTGTM-XNTDXEJSSA-N 245.326 2.244 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]12 15207381 HQZRHGHRYBWKFN-PGKPSXLWSA-N 248.322 2.453 30 1 BEEF CC(=O)C=CC1=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@H](O)O1 2356535291 SSFLZIBVARYADM-MSRLKIHKSA-N 236.311 2.417 30 1 BEEF CC1=Cc2c(C(C)C)cc(O)c(O)c2C(=O)C1=O 14439238 YUIHMDWNIOYMRP-UHFFFAOYSA-N 246.262 2.390 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)C[C@H](O)C[C@H](C)C3=C[C@@H]12 14452128 FZSKLHDEGWSLTB-KFOGKVHZSA-N 248.322 2.211 30 1 BEEF endogenous,in-man Cc1noc2c1C(=O)C(Cl)=C(Cl)C2=O 27994816 QILPBYFNPGHZBS-UHFFFAOYSA-N 232.022 2.051 30 1 BEEF N#Cc1cc(O)cc(-c2nc3cnccc3[nH]2)c1 587189903 GIYAKWSFAWBINE-UHFFFAOYSA-N 236.234 2.202 30 1 BEEF Cc1ccnc2c1CCN[C@@]21CCC[C@@]2(C)O[C@@H]12 963072499 SHUKDJXEQIBORB-KFWWJZLASA-N 244.338 2.072 30 1 BEEF C[N+](C)(C)Cc1c(CC#N)[nH]c2ccccc12 1630271 GZIBZRHSQDKPLB-UHFFFAOYSA-N 228.319 2.440 30 1 BEEF C=C1C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@H]3C[C@H]12 14619549 QRVNJKUZIQULFW-NQBHXWOUSA-N 244.290 2.340 30 1 BEEF CCC(=O)CCC(=O)/C(=C/[C@@H](O)CC)CC 238736774 KLMVGMFEHSXUMU-VMPCVLLUSA-N 226.316 2.422 30 1 BEEF COc1ccc(/N=C2\C=C(O)C=CC2=O)cc1 617990235 XILUVEQZTIOYCS-WYMLVPIESA-N 229.235 2.349 30 1 BEEF C#C[C@H](O)/C=C/CCCCCCC(=O)OC 14449180 LQSJBMSGPQIZBT-OANVXVOSSA-N 224.300 2.050 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C[C@H]12 238776581 PFCROWZWNPPXCA-YZUDAQNMSA-N 248.322 2.452 30 1 BEEF N#Cc1cc(O)n(-c2ccc(Cl)cc2)c1N 957608730 UKQLUDAYJYBNAH-UHFFFAOYSA-N 233.658 2.290 30 1 BEEF C=C(C)C[C@@H](O)c1cc(C(=O)O)ccc1O 2356845512 OFPYYGDXSALPBI-LLVKDONJSA-N 222.240 2.090 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@H]3C[C@H]12 523042232 SGRJYGRCAPBLSW-ZHZXCYKASA-N 248.322 2.211 30 1 BEEF biogenic C=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 2356571401 QENSSLHXJBTFPU-BOWTYGHESA-N 248.322 2.500 30 1 BEEF CO[C@@H]1CC[C@]2(C)CCO[C@@]23C=CC(=O)C=C13 206023933 SCIHGEGJDUTYHN-MGPQQGTHSA-N 234.295 2.026 30 3 BEEF C=C1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O 2356390409 BEIMNMGGOHUFML-HXNLIRTISA-N 236.311 2.045 30 1 BEEF CC(=O)C1=C[C@]23OC(=O)[C@H](C)[C@@H]2CC[C@H](C)[C@H]3C1 2356550489 VFLOLBPOQXTIRV-AHORFVQGSA-N 248.322 2.500 30 1 BEEF C#CCCCCN1C=CN(COC)/C1=C/N=O 136890201 VXWRUANJHHFGGY-ZRDIBKRKSA-N 235.287 2.048 30 1 BEEF C#C[C@H](O)CCCCCCC/N=[N+](\[O-])C=C 1857546533 LKJOCTNJRSEVFS-JOLOJFPGSA-N 224.304 2.427 30 1 BEEF C=C[C@H]([C@@H](O)C(=C)C)C(C)(C)OC(C)=O 15121250 NONPMXXPXAQDJV-MNOVXSKESA-N 212.289 2.067 30 1 BEEF endogenous,in-man Cc1cccc(C[C@@H](CS)C(=O)O)c1 26962402 MDDDMCWXIPTCBM-JTQLQIEISA-N 210.298 2.168 30 1 BEEF N#Cc1cncc(C#Cc2csc(CF)n2)c1 28701638 CPYKMPRWSNUWOQ-UHFFFAOYSA-N 243.266 2.279 30 1 BEEF O=c1ccnc2cc(C#Cc3ccccc3)ccn12 66073744 BQUMEJOETXDKQW-UHFFFAOYSA-N 246.269 2.094 30 1 BEEF C/C=C/C#CC#C/C=C/C=C/COC(C)=O 238763621 LAKKNPPGGUDBTA-VIGTXSPVSA-N 214.264 2.245 30 1 BEEF Cc1cccc(Cl)c1N/C(S)=N/CCO 28357716 GZBVRVRLYBINQZ-UHFFFAOYSA-N 244.747 2.338 30 1 BEEF C/C=C/C#CC#C/C=C\C=C/COC(C)=O 238780970 LAKKNPPGGUDBTA-ZXQARXGMSA-N 214.264 2.245 30 1 BEEF CC#Cc1nc2cncc(Br)c2[nH]1 587953529 MZAWMOJSJPTVIT-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF CN(C)C[C@@]1(C)CC(=O)C(c2ccccc2)=CO1 26376001 RDMMVOQLGZDIRZ-OAHLLOKOSA-N 245.322 2.337 30 1 BEEF C/C=C\C#CC#C/C=C/C=C/[C@@H]1CC[C@H](O)O1 238743099 CPWFLNIZUVXIDE-FDVDPDLISA-N 228.291 2.179 30 1 BEEF C#CCN(C)CC(=C)c1cccc(F)c1 299844692 SBSFHYDIGVNLLJ-UHFFFAOYSA-N 203.260 2.404 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@]12O 2356524180 TYZIQKYZNZGAFY-VNHYZAJKSA-N 246.306 2.276 30 1 BEEF C=C(C)C[C@H](O)c1c(O)ccc2ccc(=O)oc12 2356674769 UCFZSSYIWRLUFS-NSHDSACASA-N 246.262 2.498 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H]3C(=C)C(=O)C=C[C@@]3(C)C[C@@H]12 2356332834 KEHIFYUJRAWIOZ-MDHDOXDCSA-N 244.290 2.196 30 1 BEEF C/C(=C/Cc1cc2c(cc1O)CC(=O)C=C2)CO 59588026 BNKPLHIVTXAWFZ-SGAXSIHGSA-N 244.290 2.012 30 1 BEEF biogenic,in-vitro C=CC[C@@](C)(N)c1nc2c(Cl)ccnc2[nH]1 587258088 XWQCJUNXNQRLQG-LLVKDONJSA-N 236.706 2.361 30 1 BEEF COC(=N)[C@H](C#N)/N=C/c1ccccc1Cl 169691751 QCINRADHCSVHOA-CEAXQJLLSA-N 235.674 2.275 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=CC[C@H]3O 238762190 SGRJYGRCAPBLSW-WPLOAARJSA-N 248.322 2.211 30 1 BEEF CCCCCCCNc1cc(O)nc(O)n1 1857567735 CJKWZSUZAXKTTJ-UHFFFAOYSA-N 225.292 2.270 30 1 BEEF C/N=C/c1nc(-c2ccccc2)oc1O 101749651 NHBUZJDSBIXEPC-KPKJPENVSA-N 202.213 2.096 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C 137502917 BJRMCDRHKBUSDR-JURJQQCVSA-N 248.322 2.308 30 1 BEEF CCCCCCCCC/C=C\[C@H](O)[C@H](N)CO 209607960 VDRZDTXJMRRVMF-WQRZCLJYSA-N 243.391 2.364 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)C[C@@H](C)C3=C[C@H]12 257422101 FZSKLHDEGWSLTB-XEPQBVIJSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1C(=O)N(c2ccccc2)N(C)[C@H]1CC 299869722 VGRLHUXESUIKEO-LBPRGKRZSA-N 216.284 2.215 30 1 BEEF N#Cc1ncc(-c2nc3ccc(O)cc3[nH]2)s1 587022672 UPRODIIPZXVNFV-UHFFFAOYSA-N 242.263 2.264 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(CO)=C3C[C@H]12 14452334 IOJWURKVTYZJAN-UXIGCNINSA-N 248.322 2.357 30 1 BEEF C[N+]1([C@@H](Cc2ccccc2)C(=O)O)CCCCC1 208821072 XWYOBEJXLCHPPJ-AWEZNQCLSA-O 248.346 2.313 30 1 BEEF C/C=C/[C@]1(C)/C(=N\O)[C@](C)(CCC)C(=O)N1O 5614412 DJKXSIULBUPHMY-JOQAMJNESA-N 240.303 2.189 30 1 BEEF CCC#CCON=C1C[C@@H]2CC[C@H](C1)N2C 13780859 PHSKCENHPVYLFV-BETUJISGSA-N 220.316 2.029 30 1 BEEF c1ccc2c(c1)CCC[C@H]2/N=C1\NCCCO1 26399100 LAMFPOWZDAOQTK-CYBMUJFWSA-N 230.311 2.430 30 1 BEEF C#CC(C)(C)Oc1cccc(C(=O)OC)c1 103176109 XSNFALRVIDBZBD-UHFFFAOYSA-N 218.252 2.264 30 1 BEEF C/C=C/C#CC#C/C=C\C(=O)N(C)CC(C)C 238785544 LUIKRQNIARYCMK-MCOMFSABSA-N 229.323 2.240 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C[C@@]4(C)O[C@@H]4C3=C(C)CC[C@H]12 2356780773 GLZFOYILRIEKJC-PFZXPDKNSA-N 246.306 2.372 30 1 BEEF C#CCN1CCC[C@@H]2Cc3c(O)cccc3C[C@@H]21 12355929 LWAYUBPNHKMRNZ-HIFRSBDPSA-N 241.334 2.205 30 1 BEEF Cc1ccc(NC(=O)CC[S+](C)C)cc1 26991660 YDQTUHPATGFQMI-UHFFFAOYSA-O 224.349 2.202 30 1 BEEF C=C1[C@@H]2[C@H](O)[C@@H]3[C@@H](C(C)C)CC[C@@]1(C)[C@@H]3[C@H]2O 238738847 JKWAVUHQXGRTII-PGMDPKCZSA-N 236.355 2.213 30 1 BEEF C=C1[C@H]2[C@H](C[C@H]1O)C[C@]1(C)CC[C@](C)(CO)[C@@H]21 2356649464 NAKBMNLPWOICPI-SPJHXALWSA-N 236.355 2.358 30 1 BEEF CC1(C)OC(/C=C/c2ccccn2)=CC1=O 13857 NQGOXIXXISLWJI-VOTSOKGWSA-N 215.252 2.357 30 1 BEEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@@]3(O)C[C@@H]12 14452240 BSEQCEMTSHRFAO-MXYBEHONSA-N 248.322 2.356 30 1 BEEF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2C1=CC(=O)[C@@H]2C 238732214 UEEDNJLGWKEDFS-FBEHUXOMSA-N 248.322 2.355 30 1 BEEF O=C1C=CC2(C=C1)OC(=O)C=C2c1ccccc1 299823753 UDURRODACAMPJL-UHFFFAOYSA-N 238.242 2.061 30 1 BEEF CC(=O)[C@H]1C(=O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C 140227248 GEKIRUNXRBCQFB-KDPWEKEESA-N 236.311 2.128 30 1 BEEF C=C1C(=O)CC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12 238774377 FITPGRAMKBZDKC-NLRBGTRBSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(C=O)[C@@H]2C(=C)C 14615271 SEKYSIRNABWJPO-OPDFLTKYSA-N 234.295 2.276 30 1 BEEF biogenic C=C1C(=O)O[C@H]2C[C@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@@H]12 14452130 FZSKLHDEGWSLTB-WJNANMDESA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@H]2C[C@@]3(C)CC(=O)C[C@H](C)C3=C[C@@H]12 14452134 DSTJGYCTYZXZNH-ZUVQAIGSSA-N 246.306 2.420 30 1 BEEF endogenous,in-man C[S@](=O)CCC(=O)/C=C/c1ccccc1 27441220 TVFVGAIDIYRNDD-MVGZEHJDSA-N 222.309 2.038 30 1 BEEF CN1CCC=C(C(=O)c2ccccc2)C1 27653050 PPWIOKMFGIVGQF-UHFFFAOYSA-N 201.269 2.131 30 1 BEEF C=C1C(=O)O[C@H](C)[C@@H]1c1ccc2c(c1)OCO2 45246011 BAUKZMAKJLISOK-PRHODGIISA-N 232.235 2.000 30 1 BEEF C=C1C(=O)O[C@H]2C=C(C)C=C[C@@]3(C)CC[C@@]1(O)[C@H]23 85597774 CGOCLPVLXNAUEN-NEBZKDRISA-N 246.306 2.132 30 1 BEEF Cc1c(CC#N)[nH]c2cccc([N+](=O)[O-])c12 587647272 UFDNBLFXCNVWAP-UHFFFAOYSA-N 215.212 2.451 30 1 BEEF COc1cc(C#N)ccc1-c1cnn2c1CCC2 1857637436 DALOBXVXIRCBGI-UHFFFAOYSA-N 239.278 2.377 30 1 BEEF N#Cc1cccc(-c2cn(-c3cccnc3)nn2)c1 103224491 GYTZEVDZMKDHCO-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O 28539272 GTYUWNQOOLJZBM-FTQJZPFOSA-N 248.322 2.211 30 1 BEEF in-vitro C=CC[C@@H]1OC(=O)c2cc(OC)cc(OC)c21 45186939 OGLGMRNDUSIZTA-JTQLQIEISA-N 234.251 2.491 30 1 BEEF Cc1ccc(/N=C2\C=CC(=O)O2)cc1C 49019411 ZIQAGIIKWMARPE-ACCUITESSA-N 201.225 2.446 30 1 BEEF C=CCOC1=CC(=O)c2ccccc2[C@]12CO2 84709706 RTCKVRNMXULGCC-CQSZACIVSA-N 228.247 2.195 30 1 BEEF C[C@@H]1NC(=O)[C@H](C#N)[C@H](C)[C@H]1Cc1ccccc1 205979081 LPIFIZXQXZGGPM-ZMJPVWNMSA-N 242.322 2.139 30 1 BEEF CC(=O)[C@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@H]1O2 2356460467 WEPFDGKIDPCING-BFHYXJOUSA-N 234.295 2.193 30 1 BEEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@H]3C[C@H](C)[C@H]2CC1=O 2356690759 JCTYUEGJVULBEI-LXOIKGMDSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@]4(C)O[C@@]34C[C@@H]12 100776550 AIHKZOVNPAYCEL-ZZOQULRCSA-N 248.322 2.452 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC=C(C)[C@H]3C[C@H]12 257540730 SGRJYGRCAPBLSW-HVNMYJMUSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C[C@@H](O)[C@@]3(C)O)C2(C)C 35066273 SCSRZWQRMMSMSR-YZDFOLFKSA-N 236.355 2.357 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)CCCC(=C)[C@H]21 238751392 QHITWXLUTNZXMJ-IHWVXMPCSA-N 248.322 2.211 30 1 BEEF biogenic C/C=C/C#CC#C/C=C/C=C\COC(C)=O 238780979 LAKKNPPGGUDBTA-SQWQVMDKSA-N 214.264 2.245 30 1 BEEF CCCC=C1C(=O)CC[C@H]1CC(=O)OC 1857654284 PVOAHDQTMREECJ-VIFPVBQESA-N 210.273 2.255 30 1 BEEF CCCC/N=C(\C)C1=C(O)SCC1=O 6530915 NIZATNKAWHZHSC-YRNVUSSQSA-N 213.302 2.333 30 1 BEEF Cc1ccc(-c2nc3cc[nH]c(=N)c3[nH]2)cc1C#N 587188150 ORLFRNKCFCSDJG-UHFFFAOYSA-N 249.277 2.218 30 1 BEEF CC(C)[C@H]1CC[C@H](C)C2=CC(=O)C[C@@]21O 35962585 XGWAKSLJEAVSMI-NDMJEZRESA-N 208.301 2.319 30 1 BEEF Fc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95590905 CGAOIVHZHYKSOV-BRYYZUPOSA-N 248.301 2.270 30 1 BEEF CCCC#CC#C/C=C\C(=O)N(C)CC(C)C 212711538 BVKBYUSLZUSTGB-QXMHVHEDSA-N 231.339 2.464 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@]12C[C@H]1C(C)=CC[C@H]13 238759892 DNIJEKGQVSVEIX-OEMOEHNSSA-N 246.306 2.372 30 1 BEEF CC(=O)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356491273 FDSNVAKZRJLMJN-VXGBXAGGSA-N 208.301 2.485 30 1 BEEF C=C1C(=O)O[C@]23C[C@H]1CCC(C)=C2C(=O)C=C3C 14498864 APCVEXBOZSBQLY-ABAIWWIYSA-N 244.290 2.484 30 1 BEEF C=C[C@H]1C[C@H]2C=CCCO[P@](=O)(O2)O1 169340544 CASAIFONNIWXOE-QIBSRJKCSA-N 216.173 2.431 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)[C@@H]12 238739521 GNSCRYBGTWIJGO-YHTGXYCQSA-N 246.306 2.276 30 1 BEEF O=C(NO)c1cccc(NCc2ccccc2)c1 653847545 SQFOJBYAJUPZOG-UHFFFAOYSA-N 242.278 2.418 30 1 BEEF COC1=C(C)O[C@@H]2OC(C)=CC(C(C)=O)=C12 2356728846 VYUXCMNBSLJEAW-LBPRGKRZSA-N 222.240 2.040 30 1 BEEF O=C1C=C/C(=C/Nc2ccc(O)cc2)C=C1O 100429943 XISGAVXOOXYWFG-HJWRWDBZSA-N 229.235 2.269 30 3 BEEF CSC(=O)/C=C/OCC(=O)c1ccccc1 6019651 WRFFQUBVIPIZSS-BQYQJAHWSA-N 236.292 2.289 30 1 BEEF CC1(C)CC(=O)C=C(c2ccccc2CO)C1=O 61921093 GYVRMAGHLHLDQF-UHFFFAOYSA-N 244.290 2.130 30 3 BEEF Cc1ccccc1-c1ccc(/C=N/NC(=N)N)o1 45284117 COOWUUOZBOYBLG-LZYBPNLTSA-N 242.282 2.072 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]12 14454178 PVRPBMBRMSXIHM-GJKBLCTNSA-N 246.306 2.276 30 1 BEEF CC1=C[C@H]2O[C@@H]3CC(=O)[C@@](C)([C@]34CO4)[C@@]2(C)CC1 33985781 FEPADRJMTLDXMD-QMIVOQANSA-N 248.322 2.248 30 1 BEEF COc1ccc(/C=C/C=C2C(=O)C=CC2=O)cc1 72124544 UYCMSVOKGVTEBP-NSCUHMNNSA-N 240.258 2.343 30 1 BEEF CCN(CC)/C(S)=C1/C=CC(=O)C(OC)=C1 100474346 AFYJQWJDFMDKNN-FMIVXFBMSA-N 239.340 2.139 30 1 BEEF COCCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356737000 IVXKYSXXGFVGGR-MFKMUULPSA-N 237.343 2.132 30 1 BEEF C=C1C=C[C@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 85851049 QARIQJSWWLGMCD-PWNZVWSESA-N 246.306 2.132 30 1 BEEF CCCC=C1C(=O)CC[C@@H]1CC(=O)OC 1857654283 PVOAHDQTMREECJ-SECBINFHSA-N 210.273 2.255 30 1 BEEF CCO/N=C/Nc1ccccc1OCC 103184681 JQSFIWVUUIZGRM-UHFFFAOYSA-N 208.261 2.477 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CC[C@H]3[C@@H](C)C[C@H](O)[C@@H]12 238744888 HTRZJRPJJZZSSC-KNWICRRVSA-N 248.322 2.211 30 1 BEEF C[C@H](/N=C/C=C/c1ccccc1)C(=O)O 653702465 ZJPIUTUSHYGHCZ-YWCKCRQRSA-N 203.241 2.244 30 1 BEEF N#Cc1ccc(OCCCc2c[nH]cn2)cc1 1536439 XQNBJFUWFIHAMW-UHFFFAOYSA-N 227.267 2.293 30 1 BEEF in-vivo O=C(O/N=C/c1ccc(O)cc1)C1CCCC1 34633616 ZCFPLYLBKJXQPY-NTEUORMPSA-N 233.267 2.460 30 1 BEEF CCN(Cc1ccc(Cl)nc1)/C(C)=N/C#N 103180713 QQFAZFZNLZJZBT-OQLLNIDSSA-N 236.706 2.456 30 1 BEEF C/C=C\C(=O)C[C@H]1CC[C@@H](C)[C@@H](CCO)O1 169340606 SKIHOAMJMCTWBD-HBBPJUALSA-N 226.316 2.088 30 1 BEEF C=CCn1cc(O)c(-c2nc(C)cs2)c1N 958038267 YRWHKBXGKWRWCG-UHFFFAOYSA-N 235.312 2.394 30 1 BEEF C=C1C=C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12 2356515284 JCYJAIZLQCIHBH-XZQWFADNSA-N 246.306 2.131 30 1 BEEF C=CC(=C)CC[C@H](OC(C)=O)C(C)(C)O 2356489033 HQHGKHXLFLLQCM-NSHDSACASA-N 212.289 2.211 30 1 BEEF CC=CC=C(C)C(=O)N[C@@H](C=O)[C@@H](C)CC 2356728334 GQAGJBDOVWXYQZ-JQWIXIFHSA-N 223.316 2.239 30 1 BEEF COC1=CC=C/C(=C\C=C2\C=CC=CN2)C1=O 15952650 STMBAJYRJMCQJB-OJOCYUAFSA-N 227.263 2.139 30 3 BEEF C[C@@H]1c2c[nH]c3cccc(c23)S[C@@H]1C(=O)NO 13649059 JHEGDBXEWZGMDP-KBUNVGBDSA-N 248.307 2.251 30 1 BEEF Cc1ccc(-c2cc(NC(=O)CS)[nH]n2)cc1 40421882 MBFGEWVMHVCXLX-UHFFFAOYSA-N 247.323 2.253 30 1 BEEF C=C[C@H]1C(=C)C(=O)Oc2cc(OC)cc(OC)c21 84712192 PBEJMAHOCNGDLP-JTQLQIEISA-N 246.262 2.449 30 1 BEEF CCO/N=C/CC(=O)c1ccc(OC)cc1 103160521 JGWKHZOCLCPMLL-UKTHLTGXSA-N 221.256 2.290 30 1 BEEF C=C(C(=O)OC)[C@@H](C)[C@H](O)c1ccccc1 473105265 RFESDDOABIGXSB-SKDRFNHKSA-N 220.268 2.085 30 1 BEEF CC(C)C[C@@H](O)C#CC#C[C@H](O)C1CCCCC1 473131808 PGQLZZINOYJSRO-HOTGVXAUSA-N 248.366 2.341 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@H](C)C[C@@H](O)[C@@H]12 2356545277 HTRZJRPJJZZSSC-PPRJDUMRSA-N 248.322 2.211 30 1 BEEF C=CCN1C(=O)CN=C1Nc1cc(C)ccc1C 20143021 SZPPCLHIMBSQHU-UHFFFAOYSA-N 243.310 2.100 30 3 BEEF N#Cc1ccc2nc(Cc3cccnc3N)[nH]c2c1 587254443 UBSWZULVFBZHPJ-UHFFFAOYSA-N 249.277 2.003 30 1 BEEF C=C(C)[C@@]12C[C@@]3(CO1)C(=CC2=O)CC[C@@H](O)[C@H]3C 2356719026 MWUGOQTWDLZTTB-WAZAZEMKSA-N 248.322 2.008 30 1 BEEF COC(=O)c1cc(C#N)[nH]c1-c1ccsc1 1649506 CLPJOEWVELWDFE-UHFFFAOYSA-N 232.264 2.401 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1CC[C@@](C)(O)[C@@H]12 40379449 QRVGCXGOIPXKQE-XOBFJNJYSA-N 248.322 2.211 30 1 BEEF C=C1CCC[C@]2(C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 238750241 QHITWXLUTNZXMJ-WHRXGGIHSA-N 248.322 2.211 30 1 BEEF CC(=O)C1=CN(CC2CCCCC2)CCC1=O 61942756 LALSRGLBAIIDKV-UHFFFAOYSA-N 235.327 2.314 30 3 BEEF C=C1C(=O)O[C@H](C)[C@@H]1c1ccc(OC)cc1 45253904 NYMOOWAEZQGRQQ-BXKDBHETSA-N 218.252 2.280 30 1 BEEF CC1=C2C[C@H]3[C@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C 238739096 DUMCJGUZARULAI-ORFDGLFUSA-N 248.322 2.500 30 1 BEEF COC(=O)C(C)=CC(=O)c1c[nH]c2ccccc12 2356506158 DOTJZAALWJYBRD-UHFFFAOYSA-N 243.262 2.470 30 1 BEEF C=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12 2356571402 QENSSLHXJBTFPU-COPWDGIASA-N 248.322 2.500 30 1 BEEF C=C(C)[C@@H](COC(C)=O)C[C@H]1OC1(C)C 2356448036 NEEHMGDLBSFXCX-GHMZBOCLSA-N 212.289 2.309 30 1 BEEF C=C(C)[C@@H]1CC[C@@]2(C)C(=C)[C@H](CO)[C@H]1[C@H]2CO 2356679099 GDBDPEOKHHMPFY-RMEBNNNOSA-N 236.355 2.382 30 1 BEEF CC#Cc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587953730 ROCPCOWLRHDMCL-UHFFFAOYSA-N 215.212 2.151 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CS)O2 587410778 PKAPJXFWNFCTDD-GFCCVEGCSA-N 237.324 2.231 30 1 BEEF NC[C@H]1C[C@@H]1c1ccc(C#CCCCCO)cc1 40913586 ULYKRUYRVLPKKJ-HZPDHXFCSA-N 243.350 2.263 30 1 BEEF CC(C)OC(=O)C#Cc1ccc(Cl)nc1 96929981 VSLZBBOZQNEZHY-UHFFFAOYSA-N 223.659 2.038 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@]12O 139805328 RBXWEASNZWPZKN-DKBOKBLXSA-N 248.322 2.211 30 1 BEEF CC1=CC[C@@H]2[C@H](C)CC(=O)C3=C(C)C(=O)O[C@H]1[C@@H]32 2356736668 GSNXYVKGBWUYDH-KNJXUWEQSA-N 246.306 2.420 30 1 BEEF COc1ccccc1/N=C(\C)C1=C(O)OCC1=O 101743152 VUCOTIWPWVVXFL-RIYZIHGNSA-N 247.250 2.157 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cn(C)cn1 587913191 JXKXCTMRORWGJC-UHFFFAOYSA-N 246.697 2.482 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CC=C(C)[C@@H]3C[C@@H]12 14451968 SGRJYGRCAPBLSW-CXOVXGEYSA-N 248.322 2.211 30 1 BEEF endogenous,in-man CC#CC#C[C@H](OC(C)=O)c1ccccc1 14651954 MRWJNCIDWYRMNP-AWEZNQCLSA-N 212.248 2.318 30 1 BEEF C=C[C@@H](C(=O)C(=C)C)C(C)(C)OC(C)=O 15121253 VPMVJFOMTNSSGR-JTQLQIEISA-N 210.273 2.276 30 1 BEEF endogenous,in-man CC1=CC(=O)[C@H]2[C@@H](C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 38418555 FJKWKEZAHVWIOR-LCPIIMPGSA-N 248.322 2.355 30 1 BEEF COC(=O)CC[C@@]1(C)[C@@H]2CC[C@@H]1C/C2=N\O 102936216 RPPHEBMIMZESDZ-IAXCSLOBSA-N 225.288 2.206 30 1 BEEF CC#CC#CC#C/C=C\C=C\CCCOC(C)=O 238763054 CWMYRIMGSBQMJG-XAZJVICWSA-N 240.302 2.472 30 1 BEEF O=C1c2ccccc2[C@@H]2Cc3csc[n+]3[C@H]12 95571415 FDZUUHMGRJLBOF-RYUDHWBXSA-N 228.296 2.113 30 3 BEEF CC#CCCON=C1C[C@H]2CC[C@H](C1)N2C 100272359 YELNTEFGUNYOQG-CHWSQXEVSA-N 220.316 2.029 30 1 BEEF CC(C)[C@@H]1CC[C@H](O)[C@@H]2CC[C@@H](C=O)[C@@H]12 2356727555 PLLSZDUGGPZQOO-VLJOUNFMSA-N 210.317 2.255 30 1 BEEF C[C@]12CCCC3=CC(=O)C=C[C@@]31OC(=O)CC2 203765793 QPZCEGWKAJQXMV-ZIAGYGMSSA-N 232.279 2.318 30 3 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@H]12 5492599 ZTYPRVNFNKGSDK-COMQUAJESA-N 246.306 2.132 30 1 BEEF biogenic C#CCN1CCC[C@H]2Cc3ccccc3C[C@H]21 253647164 QBYJCHHMWPLLFC-JKSUJKDBSA-N 225.335 2.499 30 1 BEEF N=c1sc2ccccc2n1CCS 6584277 FDXBMBDPQZQHPH-UHFFFAOYSA-N 210.327 2.112 30 1 BEEF aggregator Nc1ccnc(-c2cccc(C#CCCO)c2)c1 71335227 FORDSOYHQBFBOM-UHFFFAOYSA-N 238.290 2.065 30 1 BEEF COC(=O)C(=O)/C=C(\O)c1c(C)cc(C)cc1C 13125518 YOOYZFURSQENBX-XFFZJAGNSA-N 248.278 2.253 30 3 BEEF O=C(O)Cc1ccc(C[C@@H]2CCC/C2=N/O)cc1 101233598 LEEYBUPIUCHURK-AHAXBBEGSA-N 247.294 2.487 30 1 BEEF CC1=CC(=O)[C@H]2[C@@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 238764540 FJKWKEZAHVWIOR-PHKVGIEFSA-N 248.322 2.355 30 1 BEEF N#Cc1ccc2c(c1)SC(=S)N1CCN=C21 1857609944 KOBXGDPSXGREFC-UHFFFAOYSA-N 245.332 2.011 30 1 BEEF C#C[C@@H](CC)ON=C1C[C@@H]2CC[C@H](C1)N2C 13780855 DIILXVCVGNHOQK-XQQFMLRXSA-N 220.316 2.027 30 1 BEEF N/C(CS)=N/CC1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 221610000 JZVAMLBWJSTIKW-NNYUYHANSA-N 238.400 2.346 30 1 BEEF CCOC1=CC(=O)c2cc(C)cc(O)c2C1=O 238738661 CPFWDLLQFGVPHB-UHFFFAOYSA-N 232.235 2.000 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)C(=C)[C@H]21 38998802 KNQLJJDOGQIMMT-IMIFBBOLSA-N 244.290 2.196 30 1 BEEF CCCCOc1ccc([C@H](C)C(=O)NO)cc1 169304747 LSBPVXOUGZCVRQ-JTQLQIEISA-N 237.299 2.474 30 1 BEEF C=C(CN(C)C)c1nc2cccc(C#N)c2[nH]1 587190137 GXAGOIUJYOUZCA-UHFFFAOYSA-N 226.283 2.009 30 1 BEEF CC(=O)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C 100091015 FDSNVAKZRJLMJN-IEVRTODYSA-N 208.301 2.485 30 1 BEEF in-vitro CC(C)(C)NC(=O)C(=O)/C=C/c1cccs1 72170830 USJUMFNTPAPGBK-VOTSOKGWSA-N 237.324 2.245 30 1 BEEF CC#Cc1ccc(C#C/C=C\[C@H]2CO2)s1 238779713 BMYNFCKHFHZWMF-UUSYTGMJSA-N 214.289 2.426 30 1 BEEF CC#Cc1nc2cnc3ccccc3c2[nH]1 587953472 MAFHXBYSTJLSBU-UHFFFAOYSA-N 207.236 2.483 30 1 BEEF C[C@H](/N=C(/NC#N)Nc1cccnc1)C(C)(C)C 18175540 YJCUMRGFIIKHFP-JTQLQIEISA-N 245.330 2.355 30 1 BEEF C(#Cc1nnn2c1CCCC2)c1ccccc1 96908062 SNJLQCDDCGDYPV-UHFFFAOYSA-N 223.279 2.014 30 1 BEEF N#Cc1cc(-c2nc3cnccc3[nH]2)ccc1O 587189120 YJMAJEKWBITWIF-UHFFFAOYSA-N 236.234 2.202 30 1 BEEF CC1(C)[C@H]2CC=C(/C=N/n3cnnc3)[C@@H]1C2 3255185 XXGDBFBBQLDWKK-UKEOCHLASA-N 216.288 2.104 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=C/C 15148530 XMBYWWHLSMXSPA-KVOZUEDISA-N 248.278 2.392 30 1 BEEF CCOC(=O)[C@@H](C#N)/C=N/c1ccccc1OC 37865952 ZRTZKHHQCGJFDM-CNOAHFENSA-N 246.266 2.100 30 1 BEEF C=CCc1cccc2nc(CC(=O)COC)[nH]c12 587563876 YDPITCHTUOMQCZ-UHFFFAOYSA-N 244.294 2.049 30 1 BEEF O=C(CCC12CC3CC(CC(C3)C1)C2)NO 1772605451 GCULVNPHWINFON-UHFFFAOYSA-N 223.316 2.488 30 1 BEEF Cc1ccccc1CNc1nc(C#N)cnc1C#N 95597361 HWCQDOCBUVLUQM-UHFFFAOYSA-N 249.277 2.140 30 1 BEEF C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)C[C@H]1C 101641117 PFNGSPNMIDPYCQ-SNVBAGLBSA-N 243.310 2.067 30 1 BEEF CC#CC#CC#CC=CCOC(=O)C(C)=CC 2356770188 ZOCLVVWLAHFVBF-UHFFFAOYSA-N 226.275 2.082 30 1 BEEF C[C@]12CCCC3=CC(=O)C=C[C@@]31OCC2 203763408 AXOSFAXYBKVTBP-CHWSQXEVSA-N 204.269 2.401 30 3 BEEF O=C1C=CC(O)(c2cc3ccccc3o2)C=C1 6583985 RQQOIJGYQDNYRG-UHFFFAOYSA-N 226.231 2.316 30 1 BEEF C=C(C#CC=C(C)C)C1=C[C@H](C)OC1=O 14592382 IWINLURPOFHRBJ-NSHDSACASA-N 202.253 2.384 30 1 BEEF C=CCCCCCC#CC#CCOCC(=O)OC 14609999 IJRLARACAZLGAT-UHFFFAOYSA-N 248.322 2.319 30 1 BEEF C#CC1(OCN2C=CN(C)/C2=C\N=O)CCCC1 197049197 BVMNXTGNIRWBDK-ZRDIBKRKSA-N 247.298 2.190 30 1 BEEF C/N=C(\S)[C@]1(c2cnccn2)CCCS1 26725271 FPNFFUQLQGAGKB-SNVBAGLBSA-N 239.369 2.157 30 1 BEEF Cc1ccc(/C=N/Nc2ncccn2)s1 31871394 PXOAHDPJJGMMCC-NTUHNPAUSA-N 218.285 2.293 30 1 BEEF N#CCn1c(C#N)ccc1-c1ccc(O)cc1F 1772620380 MCCZTTXTERBUFF-UHFFFAOYSA-N 241.225 2.395 30 1 BEEF C/C=C\C(=O)C[C@@H]1CC[C@@H](C)[C@@H](CCO)O1 169340601 SKIHOAMJMCTWBD-SLRKPQROSA-N 226.316 2.088 30 1 BEEF C=CC/N=C/c1c(C)nn(-c2ccccc2)c1O 13544753 QNCHZSXJQAIONJ-XNTDXEJSSA-N 241.294 2.491 30 1 BEEF C=C(C)[C@H]1Cc2cc(C(C)=O)c(O)c(OC)c2O1 5158430 IRBPQIXYOCSHLL-LLVKDONJSA-N 248.278 2.483 30 1 BEEF biogenic COc1cccc2c1C(=O)C=CC21OCCCO1 26580043 BDLYXQXOWSONAU-UHFFFAOYSA-N 246.262 2.037 30 1 BEEF C=C(C)[C@@H]1Cc2cc(C(=O)OC)ccc2O1 33830719 AMYPKJBHUVIYPY-LBPRGKRZSA-N 218.252 2.353 30 1 BEEF biogenic,in-vitro C=C1CCC(=O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 238748394 CJJVWDBBCWOEJB-NWJSVONSSA-N 246.306 2.420 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)CC(=O)C3=C(C)C(=O)O[C@H]3[C@@H]12 2356337545 WQYDDKKOUFICFB-JJJPVPFUSA-N 244.290 2.030 30 1 BEEF CC(=O)C(C=Nc1cccc([N+](=O)[O-])c1)C(C)=O 2356861848 JTIRHVUWEYALKJ-UHFFFAOYSA-N 248.238 2.091 30 1 BEEF C=CC#CC(=S)/C=C\C(=S)C#CC#CC 14771557 RYMLLOPHNSUMOZ-KHPPLWFESA-N 228.341 2.499 30 1 BEEF CC1(C)OC(=O)C(/C=N/c2ccccc2)=C(O)O1 100703624 SUCBXPYORYEAPO-RIYZIHGNSA-N 247.250 2.468 30 1 BEEF C=C1C(=O)O[C@@]23[C@@H](CC[C@@]4(C)O[C@@H]42)[C@H](C)CC[C@H]13 102983204 QWQSMEDUZQDVLA-CQXRYXGBSA-N 248.322 2.452 30 1 BEEF C=C1C[C@@H]2OC(=O)C[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O 238742016 BEIMNMGGOHUFML-MPLKPFFPSA-N 236.311 2.045 30 1 BEEF C#Cc1cccc(-c2nc3cc[nH]c(=N)c3[nH]2)c1 586881154 TZHKPAZUHNZWAC-UHFFFAOYSA-N 234.262 2.019 30 1 BEEF COC1=C/C(=C(/S)NC(C)(C)C)C=CC1=O 100474331 QNRFIOIMDAIBPJ-DHZHZOJOSA-N 239.340 2.185 30 1 BEEF COC1=C/C(=C/NCc2ccccc2)C=CC1=O 103980864 WZZDGCZJTCSSMY-ACCUITESSA-N 241.290 2.329 30 3 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)C3=C[C@H]12 238757354 MVUOIVFSPUITKN-GAJTVXKRSA-N 232.279 2.174 30 1 BEEF NC(=S)N/N=C1/CCC[C@H]2CCCC[C@@H]12 5924579 PUEIVNWGKGUUTI-CVFBAYSTSA-N 225.361 2.166 30 1 BEEF NC(N)=N/N=C/c1ccc(-c2ccccc2)s1 33961163 NLWYVUXJTQEELL-OVCLIPMQSA-N 244.323 2.022 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)CC[C@H]12 105391765 PLSSEPIRACGCBO-JYKNGBAOSA-N 248.322 2.211 30 1 BEEF CC#Cc1nc2ccc(C(=O)OCC)cc2[nH]1 587952663 ABBSEFCJANFUKR-UHFFFAOYSA-N 228.251 2.111 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@H]13)OC(=O)[C@H]2C 2356287377 HXALQVCJTOMNGA-WHCZJHEKSA-N 248.322 2.067 30 1 BEEF C#CC#CC=C[C@@H](O)CCCCCC(C)=O 2356461090 VOJIMVBNCSNSBJ-CQSZACIVSA-N 218.296 2.080 30 1 BEEF C=C/C=C\C=C\C#CC#C/C=C/COC(C)=O 14771788 USLMUFBQLLBZGE-IDPILOOBSA-N 226.275 2.411 30 1 BEEF N/N=C/Cc1ccccc1C(F)(F)F 103206642 RYOODZAZILIYRO-MKMNVTDBSA-N 202.179 2.192 30 1 BEEF C=CC[C@@](C)(N)c1nc2c(C)ccnc2[nH]1 587258029 UQZZMUZPOPYNBG-GFCCVEGCSA-N 216.288 2.016 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(C(=O)O)cc2[nH]1 587257783 MUNUNYAWUMQOCU-CYBMUJFWSA-N 245.282 2.011 30 1 BEEF N#Cc1ccc(-c2cnn3c2CCC3)cc1 1857637983 PDNOJDMQRRVIPV-UHFFFAOYSA-N 209.252 2.368 30 1 BEEF COc1cc(=O)oc(C=CC=CC(C)=O)c1C 2356543405 QLXPXJKPGGUTOR-UHFFFAOYSA-N 234.251 2.115 30 1 BEEF COc1cc(/C=C(\C)C(C)=O)cc(OC)c1O 14689331 KLZSQLOZYREJNN-VMPITWQZSA-N 236.267 2.402 30 1 BEEF N#CCn1nnc2cc3cccnc3c(Cl)c21 73220441 HMKPREVDQCCVHI-UHFFFAOYSA-N 243.657 2.156 30 1 BEEF C#CC[C@@](O)(c1ccccc1)c1ccncc1 2356642294 BTEFGSDVGBGSMJ-OAHLLOKOSA-N 223.275 2.341 30 1 BEEF CC(C)=CCCC(=O)[C@@H]1CC(=O)C(C)=C[C@@H]1O 2356696650 JNUNRBYCGBPDEZ-FZMZJTMJSA-N 236.311 2.198 30 1 BEEF C#C[C@H](CCC)OCN1C=CN(C)/C1=C/N=O 135881750 IHKTVXKNZKFQCW-ZGSOTFDTSA-N 235.287 2.046 30 1 BEEF CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]13 169604198 CBRKCJOSZHRKFH-PWDJSDCWSA-N 248.322 2.452 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C)CCC[C@]3(O)C[C@H]12 2356435703 LRRAPLGHLCOGIZ-GBOPCIDUSA-N 248.322 2.356 30 1 BEEF C[C@]12CCC3(C[C@@H]1CC[C@@H]1O[C@@H]12)OCCO3 17421577 VOQOBIIWFFSTHZ-BJDJZHNGSA-N 224.300 2.097 30 3 BEEF C[C@@H]1OC2=C(C=C1O)C(=O)c1ccccc1C2=O 14490619 SFFMFNCASYDTTQ-ZETCQYMHSA-N 242.230 2.180 30 1 BEEF CC(/C=C/C(=O)NO)=C\c1ccccc1 27751252 DMDSWHVATJGWAG-XBLVEGMJSA-N 203.241 2.152 30 1 BEEF Cc1cccc(C#Cc2cnc(C)nc2)c1 40428912 PBEVJLYJBRNPGW-UHFFFAOYSA-N 208.264 2.493 30 1 BEEF CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C 146615679 DUMCJGUZARULAI-COJORKMVSA-N 248.322 2.500 30 1 BEEF C=C[C@@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1[C@]1(C)CO1 238745142 IKKGBDWJRKQCAS-MUGBGTHKSA-N 248.322 2.475 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@@](C)(O)CC[C@H]12 2356472075 KIZFTYZOGYUOIN-ZRQNBYAXSA-N 246.306 2.132 30 1 BEEF N#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1 4239426 LPYYHWQSSYGPFI-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF CCC(CC)/N=C(\NC#N)Nc1cccnc1 13232576 VUTFWRRFRIIESD-UHFFFAOYSA-N 231.303 2.109 30 1 BEEF C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O 29483463 RXGAHAWBVXILPO-XUXIUFHCSA-N 218.296 2.239 30 1 BEEF CC=CC(=O)C[C@@H]1CC[C@@H](C)[C@H](CCO)O1 1857622616 SKIHOAMJMCTWBD-WXHSDQCUSA-N 226.316 2.088 30 1 BEEF O=C1CCCC=C1[C@@H](O)COCc1ccccc1 3965599 JXAJQWAQLUWDOE-HNNXBMFYSA-N 246.306 2.244 30 1 BEEF CC#CC#CCc1cc2ccccc2c(=O)o1 238740985 FJSOVVPJGNGGAJ-UHFFFAOYSA-N 222.243 2.362 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)C#N)O2 587386754 LZURTVKRHZAYCN-XPTSAGLGSA-N 244.294 2.461 30 1 BEEF CC(=O)C=C(C)Nc1ccc(C#N)cc1 2356317191 VVKOLOAHPCMQJA-UHFFFAOYSA-N 200.241 2.463 30 1 BEEF CN(C)C[C@H]1CCC(=C2CCCC2)C1=O 5808574 IDAOINVXJKIMPD-LLVKDONJSA-N 207.317 2.398 30 1 BEEF C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O 73138557 GTYUWNQOOLJZBM-HVNMYJMUSA-N 248.322 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)C=CC3=C(C)C[C@H](O)[C@H]12 14454065 GAUDROBKOKWPEH-FPMFFAJLSA-N 244.290 2.052 30 1 BEEF O=C(O)C(=O)/C=C(\O)c1ccc2ccccc2c1 101351307 DUPQTGIRNJESKN-WQLSENKSSA-N 242.230 2.392 30 1 BEEF N#Cc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899846 UCIGSEJWYPTARS-PHIMTYICSA-N 241.294 2.453 30 1 BEEF C=C1C(=O)O[C@@H]2C=C([C@H](C)CC[C@@H](C)O)C=C[C@H]12 2356394526 CVUMSCVHCFKHAY-DMTCVQMQSA-N 248.322 2.378 30 1 BEEF C=C1COC(=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C 85775303 ZNQYFQZRPWDAGM-NKSTYXRASA-N 248.322 2.167 30 1 BEEF C=C1[C@H](CO)[C@H]2[C@H](C(C)C)CC[C@@]1(C)[C@H]2CO 2356340231 KFSUHYMYSGYWGI-BTFPBAQTSA-N 238.371 2.462 30 1 BEEF CCCC=C1OC(=O)[C@@]23C=CCC[C@@]12O3 2356374225 QNHJCUSLWGNCOQ-NEPJUHHUSA-N 206.241 2.085 30 1 BEEF CCC=CC=C[C@@]1(C)OC(C)=C(C(=O)O)C1=O 2356876409 ZKFHZUMENBQGNN-CYBMUJFWSA-N 236.267 2.225 30 1 BEEF O=C1CCCc2nc(C#Cc3ccccn3)ccc21 28968006 PEMXOKOYRLFDDT-UHFFFAOYSA-N 248.285 2.395 30 1 BEEF O=C1C[N+]2(CCCCC2)c2ccc([N+](=O)[O-])cc21 84669463 NESDVHRCXVFSMA-UHFFFAOYSA-N 247.274 2.282 30 1 BEEF C=C1CCC[C@]2(C)C[C@@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 85850633 QHITWXLUTNZXMJ-DGMCESFYSA-N 248.322 2.211 30 1 BEEF Cc1cccc2c1C(C)(C)C(=O)C([N+](=O)[O-])=C2O 169315800 JOPCEDMHPWEONI-UHFFFAOYSA-N 247.250 2.359 30 1 BEEF C=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O)[C@H](CC=C)[C@@H]12 169352494 OBWOEETUFXUOAU-OJROKELRSA-N 220.312 2.341 30 1 BEEF CC1(C)[C@@H]2CC=C(/C=N/n3cnnc3)[C@H]1C2 4924409 XXGDBFBBQLDWKK-QNISLJQISA-N 216.288 2.104 30 1 BEEF C=CCN1Sc2ccccc2[S@@]1=O 5852423 WMBPWLZPWHTOLE-CYBMUJFWSA-N 211.311 2.218 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 6031129 FJKWKEZAHVWIOR-XZWDMQNZSA-N 248.322 2.355 30 1 BEEF in-man O=C(/C=C/c1ccccc1)/C=C/N1CCOCC1 28635060 NKZLOANARKJCOK-BLHCBFLLSA-N 243.306 2.115 30 1 BEEF CCCC1(C#N)SCC(N(C)C)CS1 39612625 OSMPLFNENCOKQP-UHFFFAOYSA-N 230.402 2.417 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC(=O)[C@H](C)[C@@H]3C[C@H]12 238763539 CVWWQVCLRWZYBI-CJWQTGLVSA-N 248.322 2.500 30 1 BEEF C[C@@H](CS)C(=O)[C@@H]1CCCC[C@H]1C(=O)O 26575709 WLQOEPGGWNHJGZ-DJLDLDEBSA-N 230.329 2.012 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CCC(=O)[C@@]3(C)C[C@H]12 238749033 DCKYPAZZUYXYTC-LXRNVZLWSA-N 248.322 2.500 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12 238780133 BRWKHHBGGUZQJZ-PEZSEORZSA-N 248.322 2.355 30 1 BEEF C=C1C(=O)O[C@@H]2C=C([C@H](C)CC[C@H](C)O)C=C[C@@H]12 2356394527 CVUMSCVHCFKHAY-XXSPCDMZSA-N 248.322 2.378 30 1 BEEF N#CCc1cccc(C#Cc2csc(N)n2)c1 66104350 BEFJIINYTVCWBW-UHFFFAOYSA-N 239.303 2.191 30 1 BEEF O=C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524238 LLONYYDAYUAQHE-JTQLQIEISA-N 230.263 2.098 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 5766644 QXJYIGSXUBOSID-JZEMPJKHSA-N 246.306 2.372 30 1 BEEF in-vivo C=C1C[C@@H]2C(=C(CO)C13CC3)CC(C)(C)[C@@H]2O 14516048 ZVWRQSVBGORCLN-ZWNOBZJWSA-N 234.339 2.422 30 1 BEEF endogenous,in-man C=C[C@H]([C@H](O)C(=C)C)C(C)(C)OC(C)=O 15121252 NONPMXXPXAQDJV-GHMZBOCLSA-N 212.289 2.067 30 1 BEEF endogenous,in-man Cc1nccc2[nH]c(-c3ccc(N)c(C#N)c3)nc12 587250100 SWJCAIRGAZHUFH-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF C#CCN/N=C/Cc1ccccc1C(F)(F)F 40828689 YZKSRQGGNZOEHV-RQZCQDPDSA-N 240.228 2.457 30 1 BEEF CCC[C@H]1Oc2ccc(F)cc2N(O)C1=O 103291688 UJPXTSGSNOEPBZ-SNVBAGLBSA-N 225.219 2.109 30 1 BEEF C#CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN 299853964 SAZXRARFDHLWGV-GXSJLCMTSA-N 235.714 2.414 30 1 BEEF CCC[C@H](O)C#CC#C[C@@H](O)C1CCCCC1 473129746 IKPIOGXDZLDYAO-LSDHHAIUSA-N 234.339 2.095 30 1 BEEF C=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(OC)cc1 45246066 NYMOOWAEZQGRQQ-JOYOIKCWSA-N 218.252 2.280 30 1 BEEF Cc1ccc2c(c1)N/C(=C\C(=O)C1CC1)C(=O)O2 1857643478 OWDZPIDZPUTRCD-XFFZJAGNSA-N 243.262 2.189 30 1 BEEF C=C[C@@](C)(CC=CC(C)(C)O)OC(C)=O 2356479832 GAFVIENOHPFOGN-LBPRGKRZSA-N 212.289 2.211 30 1 BEEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@H]1C[C@@]2(C)O 2356785148 RSIQTXGNWBKCNL-RFQIPJPRSA-N 222.328 2.421 30 1 BEEF CC1=NC2=CC=C3CC=CC(=O)[C@H]3N2S1 49013749 UGZGIWMUTJSDMP-NSHDSACASA-N 218.281 2.048 30 1 BEEF O=C(C[n+]1ccccc1)Nc1ccc(Cl)cc1 103221584 OUVMTQFNZBXLBC-UHFFFAOYSA-O 247.705 2.266 30 1 BEEF COc1ccc(Cl)cc1C#Cc1ccn(C)n1 587913303 OFOASCLCFIYIMC-UHFFFAOYSA-N 246.697 2.482 30 1 BEEF C/C=C/[C@]1(C)/C(=N\O)[C@@](C)(CCC)C(=O)N1O 5497196 DJKXSIULBUPHMY-DDBYLIKDSA-N 240.303 2.189 30 1 BEEF C=C[C@@]1(C)CC[C@H](O)[C@H]2C(=O)CCC[C@@H]21 8689845 JAIWPWXWIFEPPE-SYEHKZFSSA-N 208.301 2.319 30 1 BEEF N#Cc1c(O)nsc1NCCc1ccccc1 40566874 SLAVGQHOHVLIRZ-UHFFFAOYSA-N 245.307 2.375 30 1 BEEF CCCC[C@H]1C(=O)N(O)C(=O)c2ccccc21 66073949 BBPBLBVUNCRRCO-SNVBAGLBSA-N 233.267 2.332 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CCC(=C)[C@@]12O 103278385 UYYIWUCJDJHZIF-PWNZVWSESA-N 246.306 2.132 30 1 BEEF Cc1cc(C(=O)/C=C/C=C/CO)c(O)c(C)c1O 1857580941 AWKLTCRRBNVENE-GGWOSOGESA-N 248.278 2.002 30 1 BEEF C=CCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356683180 KCPGFMKOFUYKNY-SKDRFNHKSA-N 205.301 2.281 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@@]213 256410989 DAGAGXCQQYCLAE-OWPZYKINSA-N 246.306 2.109 30 3 BEEF C#CN1c2ccccc2N(C)C(=O)c2cccnc21 5852222 HJPOBUOHMVLNAD-UHFFFAOYSA-N 249.273 2.400 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H]3O[C@]3(C)[C@H]21 103947127 MFXYIKGJSJSAJT-WBSYEDSCSA-N 246.306 2.228 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)C#N)O2 587386752 LZURTVKRHZAYCN-OTYXRUKQSA-N 244.294 2.461 30 1 BEEF C#C[C@@H](O)C=CCCCCCCC=C[C@H](O)C#C 2356337419 YUTFLVQSQJNSGY-HZPDHXFCSA-N 246.350 2.428 30 1 BEEF CCC1=CO[C@H]2CCC(=N)CCC(=N)[C@@H]2C1=O 2356634358 DZSCVALJWRMQLU-RYUDHWBXSA-N 234.299 2.478 30 1 BEEF Cc1cc(C)nc(N/C(=N/C(C)(C)C)NC#N)c1 26577857 PZIPQCFCXVERPT-UHFFFAOYSA-N 245.330 2.336 30 1 BEEF O=C1CCCC(O)=C1C(=O)C1CCCC1 40764279 VKWSBFAYSBHBBM-UHFFFAOYSA-N 208.257 2.311 30 1 BEEF CC(C)=C[C@H](O)C1=CC(=O)c2ccccc2C1=O 95588885 JZLVNEDLVOLLHB-ZDUSSCGKSA-N 242.274 2.319 30 1 BEEF CC1=CC(=O)c2c(ccc3c2OCC=C3)C1=O 169350649 AEDKBTFIJQUYOH-UHFFFAOYSA-N 226.231 2.418 30 1 BEEF C=CC#CC#CC=C(C#CC#CC)SC 2356428028 UXKZYARBTQKFQT-UHFFFAOYSA-N 210.301 2.453 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 85542082 MHUPGVCFEGYWMI-QTJJRWQNSA-N 248.322 2.067 30 1 BEEF biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@]4(C)O[C@@]34C[C@@H]12 100776544 AIHKZOVNPAYCEL-VLQIAVNISA-N 248.322 2.452 30 1 BEEF endogenous,in-man C=CC[C@@](C)(N)c1nc2cccc(C(=O)O)c2[nH]1 587257668 JEQUHWXIRHYWKY-CYBMUJFWSA-N 245.282 2.011 30 1 BEEF C=CCC(C)(C)c1nc2cnncc2[nH]1 587954157 GELARXSICDSPNN-UHFFFAOYSA-N 202.261 2.207 30 1 BEEF C=C[C@H](O)C#CC#C/C=C/[C@H](O)CCCCC 14638867 DXXGLHOAKNZRRB-XEZFYOOLSA-N 232.323 2.038 30 1 BEEF C=C(C)[C@@H]1Cc2c(cc(O)c3ccc(=O)oc23)O1 26293590 ZKVAWHGWTAJAEK-NSHDSACASA-N 244.246 2.378 30 1 BEEF biogenic,in-vitro C/C=C\C#CC#C/C=C\C=C/COC(C)=O 238780962 LAKKNPPGGUDBTA-FKOOERBOSA-N 214.264 2.245 30 1 BEEF Oc1cccnc1/C=N/OCc1ccccc1 1629364 FKGXFBXRBFXISF-OQLLNIDSSA-N 228.251 2.338 30 1 BEEF CC(=O)CCC1=C(C)C[C@H](O)C[C@@]1(C)C=O 13333959 MNRULFGPFIQZKT-AAEUAGOBSA-N 224.300 2.032 30 1 BEEF biogenic C#C[C@H](O/C=C/C(=O)OC)c1ccccc1 49784671 KTQQHSHQUAMJQV-VMPCVLLUSA-N 216.236 2.064 30 1 BEEF C=C[C@@H]1C[C@@H]2C=C(C)CO[P@@](=O)(O1)O2 102881413 IHPBTAQLESIOSF-ITMYJUKJSA-N 216.173 2.431 30 1 BEEF Cc1n[nH]c(Nc2ccc([N+](=O)[O-])cc2)c1C#N 13781023 UPIFQTVILSKJJE-UHFFFAOYSA-N 243.226 2.242 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@H]3C[C@H]12 100037343 AGIQIKMGJVLKMA-GEJOOGBSSA-N 248.322 2.500 30 1 BEEF CS/C(=N\c1ccccc1)C1=C(O)OCC1=O 101727095 DXXWGOPKZTTZDV-QBFSEMIESA-N 249.291 2.449 30 1 BEEF O=C(/C=C/c1ccccc1C(F)(F)F)NO 299869536 UXQLGDBLRFJWSF-AATRIKPKSA-N 231.173 2.224 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@H](C)C[C@H](O)[C@H]12 2356545272 HTRZJRPJJZZSSC-NGGRDIAXSA-N 248.322 2.211 30 1 BEEF CCCCCCCC#CC#CCOCC(=O)O 44305730 FNMQEBVGAFDLDK-UHFFFAOYSA-N 236.311 2.455 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3O[C@@]34OC(=O)C(C)=C4C[C@H]12 238783189 ZKAVFYQAEVFXTE-WYQPMACSSA-N 244.290 2.187 30 1 BEEF C=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C3=C(C)C(=O)O[C@@H]3[C@@H]12 473094909 WQYDDKKOUFICFB-UVBAXCRRSA-N 244.290 2.030 30 1 BEEF C=C1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]2[C@H]1CC[C@]2(C)O 2356390408 BEIMNMGGOHUFML-HNRZYHPDSA-N 236.311 2.045 30 1 BEEF C=C1[C@H]2[C@H](C[C@H]1O)C[C@]1(C)CC[C@](C)(CO)[C@H]21 2356649461 NAKBMNLPWOICPI-JSLGZRHDSA-N 236.355 2.358 30 1 BEEF CC1=C2C[C@H](C(=O)O)CC[C@@H](C)[C@H]2CC1=O 2356747303 IFSIJANEHQYGIW-SZEHBUNVSA-N 222.284 2.413 30 1 BEEF C/C(COc1cc2ccccc2oc1=O)=N\O 653779574 BQDLMRPKDSVPIA-MDWZMJQESA-N 233.223 2.022 30 1 BEEF C=C[C@@]1(CC)/C(=N\O)C(CC)(CC)C(=O)N1O 17196173 IRSVLDUDCDYSRS-FNWMBBJUSA-N 240.303 2.189 30 1 BEEF O=C(O/N=C/c1cccnc1)c1ccccc1 473153320 AGXBSPWZVMIRGJ-XNTDXEJSSA-N 226.235 2.273 30 1 BEEF C#CC#CCC/C=C\C=C\C(=O)NCC(C)C 14825590 PSAKYIJFKFCZFO-XAZJVICWSA-N 229.323 2.288 30 1 BEEF endogenous,in-man Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)n1 15937686 MLZOWQOWNSYOSZ-VGOFMYFVSA-N 244.250 2.108 30 1 BEEF CC(C)/N=C/[C@@H]1C(=O)Nc2ccccc21 169688132 WCBXNUGLFKMCBA-JLATVTFTSA-N 202.257 2.202 30 1 BEEF CC1(C)[C@@H]2CC[C@]3(C)OB(CCCN)O[C@]13C2 170026970 VTNYDRHLBUJZBR-KGYLQXTDSA-N 237.152 2.208 30 1 BEEF C=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC(=O)C(=C)[C@@H]3C[C@H]12 238774803 AMUMWJJQRHRDOL-FMSGJZPZSA-N 244.290 2.196 30 1 BEEF CC(C)[C@@H]1CC[C@H](O)[C@@H]2CC[C@H](C=O)[C@H]12 2356727552 PLLSZDUGGPZQOO-QNWJLWSRSA-N 210.317 2.255 30 1 BEEF O=C(/C=C/c1ccncc1)c1ccc(O)cc1O 27520208 SWWOLTIJLQYLTE-DAFODLJHSA-N 241.246 2.389 30 1 BEEF C1#CCOc2cccc(c2)OCC#C/C=C/1 169363409 WTPBSYUHOQTKEZ-OWOJBTEDSA-N 210.232 2.021 30 1 BEEF CCC=CC[C@@H]1C(=O)C=C[C@@H]1CC(=O)O 2356586052 KJWUKJXAYNQYSS-ZJUUUORDSA-N 208.257 2.189 30 1 BEEF C=C1CCC[C@@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 2356666732 OAXKIRPCKWQWOQ-UHIISALHSA-N 234.295 2.315 30 1 BEEF C=C1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3C[C@@H]12 13437057 GTRAODQPIPVSKC-UONOGXRCSA-N 228.291 2.500 30 1 BEEF biogenic CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@H]2CC1=O)OC(=O)[C@@H]3C 34290563 DUMCJGUZARULAI-UQXSBHSZSA-N 248.322 2.500 30 1 BEEF N#Cc1c2c(c3[nH]ncn3c1=S)CCCC2 102824501 CKVBJBVMXJZCDO-UHFFFAOYSA-N 230.296 2.142 30 1 BEEF C=CCc1ccc(O)c(C2=CC(=O)C=CC2=O)c1 205498763 CMSQBZQFXTUHSG-UHFFFAOYSA-N 240.258 2.212 30 1 BEEF C(#Cc1nc2cnccc2[nH]1)c1ccccc1 587953922 XDSIUNIDSRIPPS-UHFFFAOYSA-N 219.247 2.358 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 13385761 LBKJBRYQBJBZHN-HHVGHTAVSA-N 246.306 2.171 30 1 BEEF biogenic N#CN/C(=N\c1ccccc1)Nc1ccncc1 26576537 RPHUDSZKQLPODJ-UHFFFAOYSA-N 237.266 2.252 30 1 BEEF CO/N=C(\C)[C@@H](C)CC#CCN1CCCC1 27884230 DNIPSGAKZOEDNA-FWJVZWRSSA-N 222.332 2.134 30 1 BEEF CC=CC(=O)C[C@@H]1CC[C@@H](C)[C@@H](CCO)O1 1857622614 SKIHOAMJMCTWBD-KGYLQXTDSA-N 226.316 2.088 30 1 BEEF CC1=CC(=O)[C@@](C)([C@@]2(C)CC(=O)C=C2CO)CC1 14768797 GOQZYDXUKMIZMG-GJZGRUSLSA-N 248.322 2.200 30 1 BEEF C[C@H](O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 586894049 YOAXICYJLNKHSS-LURJTMIESA-N 235.674 2.011 30 1 BEEF C=C1[C@H]2C[C@@H](C[C@@H]2CO)[C@]1(C)CCC=O 2356611919 NWUPGTXURLYYPJ-FDYHWXHSSA-N 208.301 2.176 30 1 BEEF C=C(C)[C@H]1Cc2c(c3ccccc3n(C)c2=O)O1 1623094 DXOQSCPOXTUANK-CYBMUJFWSA-N 241.290 2.418 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C3=C(C)CC[C@]34O[C@@H](C[C@@H]4C)[C@H]12 28537044 ODFBJXAIVIOXCZ-YPHOVPSYSA-N 246.306 2.372 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 33830101 FJKWKEZAHVWIOR-FIWPHQPNSA-N 248.322 2.355 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@H]2CC(C)=C3CC[C@@](C)(O)[C@@H]3C[C@H]12 34582728 CLYBLORMANTURF-GUIRCDHDSA-N 248.322 2.356 30 1 BEEF CC(C)C1=CC[C@H](CO)[C@@]12C=CC(=O)CC2 211251273 VSXXSMRTEQSZKN-RISCZKNCSA-N 220.312 2.487 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CCC(=O)[C@@]3(C)C[C@H]12 238781889 DCKYPAZZUYXYTC-WSWLIKMPSA-N 248.322 2.500 30 1 BEEF CCO/C=N/c1nnc(-c2ccccc2)o1 1857542732 DVTXAICRFHCTMA-XYOKQWHBSA-N 217.228 2.433 30 1 BEEF CCCC#CC#CC=CC(=O)N(C)CC(C)C 2356467749 BVKBYUSLZUSTGB-UHFFFAOYSA-N 231.339 2.464 30 1 BEEF CC1(C)CC=CC(=O)[C@H]1CCC1=C[C@H](O)CC1=O 2356786923 TUBSTDLRDGVTRW-NWDGAFQWSA-N 248.322 2.198 30 1 BEEF C[C@H]1O[P@](=O)(Oc2ccccc2)C[C@@H]2O[C@H]12 13661054 URLVRBIMTDNVSW-XRIZKGSSSA-N 240.195 2.445 30 3 BEEF C=C(CN(C)C)c1nc2cc(F)c(F)cc2[nH]1 587190378 KAUKSSPLGOETAB-UHFFFAOYSA-N 237.253 2.416 30 1 BEEF C=C(CN(C)C)c1nc2c(C)nc(C)cc2[nH]1 587190610 LKTFCFMJPMLRDN-UHFFFAOYSA-N 230.315 2.150 30 1 BEEF O=CCCc1cnc2cccc3c2c1CC3 587214729 XHWXSQOVEOPCLI-UHFFFAOYSA-N 211.264 2.465 30 1 BEEF C[C@@H]1C[C@H](O[C@H]2C=CC(=O)[C@H](C)C2)C=CC1=O 2356495688 AJRXCMFONRLPJH-KKOKHZNYSA-N 234.295 2.070 30 1 BEEF C=C[C@@H](F)[C@H](Cc1ccccc1)NC(C)=O 29544998 QHQWAOMVHWXWLR-OLZOCXBDSA-N 221.275 2.258 30 1 BEEF CNc1nccc(-n2ccc3ccc(C#N)cc32)n1 95605284 DYNJFQAYZGECBV-UHFFFAOYSA-N 249.277 2.334 30 1 BEEF CCCCC[C@H](O)C#CC#C[C@H](O)CCC 212295529 ZZOHMGZPPNVZIF-KGLIPLIRSA-N 222.328 2.095 30 1 BEEF CCCCC/C(C)=N\N=C1/NC(=O)CS1 299820963 JKQQGBODRXPWLN-WQLSENKSSA-N 227.333 2.162 30 1 BEEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C=C[C@@H]2C1 2356770712 GAZLXCUGSNLNIA-HKUMRIAESA-N 236.311 2.371 30 1 BEEF C=C(C)[C@@H](O)Cc1cc(C(C)=O)ccc1O 5853802 BVZFRLZZCDLQQH-ZDUSSCGKSA-N 220.268 2.074 30 1 BEEF biogenic C[C@@H]1[C@@H]2C=C(O)C(=O)[C@H](C2=O)[C@@H]1c1ccccc1 102960448 DVPJMMIMWMZLBX-UKWYHXRUSA-N 242.274 2.246 30 1 BEEF CC(=O)/C=C/C(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@H]1C=O 238756022 VZJISTMIBCMLKD-ISGGOIOXSA-N 236.311 2.198 30 1 BEEF C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO)O1 254019010 SKIHOAMJMCTWBD-XUFDAPAVSA-N 226.316 2.088 30 1 BEEF N#Cc1nc(Cl)cc2nc(C3=COCC3)[nH]c12 586911907 APBOJFKUOJPOEG-UHFFFAOYSA-N 246.657 2.244 30 1 BEEF C=C(C)C(=O)CCC(C)=CCOC(C)=O 2356650358 BKMQRRNEIDLVIL-UHFFFAOYSA-N 210.273 2.421 30 1 BEEF C=C1[C@H](O)C[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 14453940 NMUKFBVCUMTQOB-CLHCLYRXSA-N 248.322 2.067 30 1 BEEF endogenous,in-man C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@H]3[C@]2(O)OC 85546618 KVDNDRKELNLBLO-FPYNETTCSA-N 208.301 2.334 30 1 BEEF biogenic,in-vitro CC=CC(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO)O1 1857622615 SKIHOAMJMCTWBD-WCFLWFBJSA-N 226.316 2.088 30 1 BEEF CCCCOc1ccc(CC(=O)N(C)O)cc1 28096255 JGCLGKCTJPLHOR-UHFFFAOYSA-N 237.299 2.256 30 1 BEEF in-vivo COc1cc2nc(C#Cc3ccccc3)[nH]c2cn1 587953512 LPBATIWWUBDBCB-UHFFFAOYSA-N 249.273 2.366 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21 14452046 FKBUODICGDOIGB-XOBFJNJYSA-N 248.322 2.211 30 1 BEEF C=C1CC=C[C@]2(C)C[C@]3(O)OC(=O)[C@@H](C)C3=C[C@@H]12 49031863 BCKDXTZTXHTKQP-AZHAFVHUSA-N 246.306 2.337 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(O)C=CC[C@H](C)[C@@]3(C)C[C@H]12 238764234 MYIVEVKZSMBYJK-LTDFUNFTSA-N 248.322 2.211 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@@H]1/C=C/C=CC 1857624439 XMBYWWHLSMXSPA-LXGHWZCDSA-N 248.278 2.392 30 1 BEEF C=CCCCC=C(C(=O)O)[C@@H](C)C(=O)OC 2356501784 MUHHFBJAEXVAPF-SECBINFHSA-N 226.272 2.163 30 1 BEEF CC#CC#CC#CC=CC=CCCCOC(C)=O 2356519471 CWMYRIMGSBQMJG-UHFFFAOYSA-N 240.302 2.472 30 1 BEEF CCCCC[C@H](O)C#CC#C[C@@H](O)CC(C)C 473129021 DRSKNUKUKIBZIL-LSDHHAIUSA-N 236.355 2.341 30 1 BEEF N#CCCSC(=S)NCc1cncs1 653713246 LWFWUDXIQDASMO-UHFFFAOYSA-N 243.382 2.164 30 1 BEEF CC1(C)O[C@](C)(c2ccccc2)[C@@H]2O[C@@H]21 169344287 WTZYTXUYRNYYGF-DMDPSCGWSA-N 204.269 2.478 30 1 BEEF CCCCC[C@H](O)C=CC#CC#CC=CCO 2356755528 TXEUXMADTKQADQ-HNNXBMFYSA-N 232.323 2.039 30 1 BEEF CCCCNC1=CC(=O)C(=O)c2ccccc21 100548075 PXWKRUWSKHYBTG-UHFFFAOYSA-N 229.279 2.183 30 3 BEEF C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21 13826578 GNOHLPXINNYCLR-JSGCOSHPSA-N 229.323 2.367 30 1 BEEF C=CCCCC[C@H]1CCNC[C@@H]1C(=O)O 653730879 VNJOUVPMXNMMRO-QWRGUYRKSA-N 211.305 2.043 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(C)=C3C[C@H]12 2356611017 GNABOIBCDDJAMV-KYOSRNDESA-N 248.322 2.357 30 1 BEEF C=C(C)[C@@H]1Cc2cc(C(C)=O)c(O)c(O)c2O1 13305472 HAUHYXGVRGRESC-JTQLQIEISA-N 234.251 2.180 30 1 BEEF biogenic C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=CC[C@H]3O 523042213 SGRJYGRCAPBLSW-NLRWUALESA-N 248.322 2.211 30 1 BEEF biogenic C#CC[C@H](CCC)OCN1C=CN(C)C1=CN=O 1857539795 WXAQWLKLTGJRKY-GFCCVEGCSA-N 249.314 2.436 30 1 BEEF C=C1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(CO)=CC[C@@H]12 14453999 PTSCCEBQBSUFRX-RMTQGBGSSA-N 248.322 2.069 30 1 BEEF endogenous,in-man C=C(CN(C)C)c1nc2ccc(C#N)cc2[nH]1 587189453 AKZDXEFECQYUOT-UHFFFAOYSA-N 226.283 2.009 30 1 BEEF C#C[C@@H](O)C=CCCCCCCC(=O)OC 2356609008 LQSJBMSGPQIZBT-GFCCVEGCSA-N 224.300 2.050 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC#N)O2 587386128 IJDFKWLAUIOXMM-ZDUSSCGKSA-N 230.267 2.215 30 1 BEEF CC#Cc1ccc(C#CC=C[C@H]2CO2)s1 2356692553 BMYNFCKHFHZWMF-NSHDSACASA-N 214.289 2.426 30 1 BEEF COc1ccc([C@H](O)C2=CCCC2=O)cc1 8689788 VUXSKTNXBJRYBH-ZDUSSCGKSA-N 218.252 2.018 30 1 BEEF CCO/N=C/Nc1cccc(OCC)c1 103184684 FNUUKBZMUQYXFI-UHFFFAOYSA-N 208.261 2.477 30 1 BEEF Cc1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1 127205724 YFDCKORXPDAUIO-LBPRGKRZSA-N 242.278 2.052 30 1 BEEF CC1=CC(=O)CC[C@@]2(C)[C@@H](OC=O)CC[C@H]12 5757609 GNWMWSKEAPGFAI-FRRDWIJNSA-N 222.284 2.254 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@]1(O)CC=C(C)[C@H]21 14454077 OMUMNAXQLMCEOO-KYEXWDHISA-N 246.306 2.132 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C=CC(=O)C(C)=C3C[C@H]12 14619398 ONPJVBQNWRHOKG-RIEGTJTDSA-N 244.290 2.340 30 1 BEEF O=C(/N=C1\NCCCS1)c1ccc(F)cc1 169316195 VUWBKMAHLOLBOA-UHFFFAOYSA-N 238.287 2.048 30 1 BEEF C=CC(C)(C)[C@H](OC(C)=O)[C@H]1OC1(C)C 2356311071 GZPUIKJCABFTKK-NXEZZACHSA-N 212.289 2.308 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](O)[C@H](C)[C@H]21 2356730407 DNYGRDBARHAWAJ-WHCZJHEKSA-N 248.322 2.067 30 1 BEEF COC1=CC(O)=C(C(=O)C(C)C)C(=O)C1(C)C 238747584 ZLYRUMBXUOBQAT-UHFFFAOYSA-N 238.283 2.163 30 1 BEEF CCOc1cc(C)cc2c1C(=O)C=CC2=O 28871768 LODPHABIJQOPCR-UHFFFAOYSA-N 216.236 2.329 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@](C)(C=O)[C@H]21 95915069 OOHSZMHOXQXINH-QIRZIZBZSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro CC#CC#CC#C/C=C\C=C/CCCCO 221225445 PJFQPJRXYFAJFZ-XESWYYRISA-N 212.292 2.292 30 1 BEEF C=C1C[C@@H](c2cccc(OC)c2)OC1=O 222575225 GWILNBKRICTGMP-NSHDSACASA-N 204.225 2.239 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(CO1)[C@@H]1CCC(=C)[C@H]21 5851810 FOCGTYBIFDOKJS-WHRXGGIHSA-N 246.306 2.229 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12 17106513 SOEFILJAGJAINE-ZBINZKHDSA-N 244.290 2.340 30 1 BEEF S=C(N/N=C/c1cccs1)N1CCCC1 27747670 BJWNQOYSJHYPTQ-DHZHZOJOSA-N 239.369 2.052 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](N)C(=C)[C@@H]3C[C@H]12 1857652484 TWVFNUPPKBKCMF-WPLOAARJSA-N 247.338 2.178 30 1 BEEF C[C@@H]1CCC/C(=C/[C@@H]2CCCN2C)C1=O 13554136 DTYUINVVIMERIJ-JFTBMZSVSA-N 207.317 2.396 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)CC[C@H](O)C(C)=C3C[C@@H]12 85850214 SOMYKWKWRPHTMC-NHULGOKLSA-N 248.322 2.356 30 1 BEEF CCC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95585963 KMPZFUDMZQULSX-QGZVFWFLSA-N 248.303 2.108 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O)[C@@H](C)[C@@H]12 523041702 DNYGRDBARHAWAJ-ORWNZLQRSA-N 248.322 2.067 30 1 BEEF biogenic CC(=O)CC(=O)C1=C(C)C[C@@H](O)CC1(C)C 14487676 YXFUZWMZCJEIRZ-SNVBAGLBSA-N 224.300 2.032 30 1 BEEF CC(=O)C=CC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1 2356476670 OHLCBSGAOWYVLZ-OCCSQVGLSA-N 236.311 2.198 30 1 BEEF Cn1c(C#N)ccc1-c1ccc2c(c1)CC(=O)N2 29133656 GZFFRQWEGGGTLG-UHFFFAOYSA-N 237.262 2.058 30 1 BEEF C(#Cc1ccc2ccccc2n1)c1cncnc1 95591532 GFNUYKAMDJMYIM-UHFFFAOYSA-N 231.258 2.425 30 1 BEEF COCCOCC[C@H](C#N)c1ccc(F)cc1 95872459 FGEFQAJHOFLODU-GFCCVEGCSA-N 237.274 2.486 30 1 BEEF COC1=C/C(=C/NC2CCCCC2)C=CC1=O 104007252 PCQFHNFHRVNHIK-ZHACJKMWSA-N 233.311 2.462 30 3 BEEF C=CCc1cc(-c2ncc(O)cn2)ccc1O 28707452 GJTAFQAKQZNDGA-UHFFFAOYSA-N 228.251 2.283 30 1 BEEF COc1ccc2c(c1)[C@]1(C)CC[C@@H](O2)[C@]12CO2 195500368 YARPTZLUZXARAZ-HZSPNIEDSA-N 232.279 2.277 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]3C[C@]4(C)O[C@H]4C3=C(C)CC[C@H]12 2356780772 GLZFOYILRIEKJC-OLNSGIQNSA-N 246.306 2.372 30 1 BEEF CC/C(C)=C1\CC[C@@H](CN2CCOCC2)C1=O 17210440 FYVOIWJVOMFMIP-OWRWYXLESA-N 237.343 2.024 30 1 BEEF C#CCCCCN1C=CN(COC)C1=CN=O 1857579525 VXWRUANJHHFGGY-UHFFFAOYSA-N 235.287 2.048 30 1 BEEF CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12 113346 BJPSSVHNEGMBDQ-DUBDDPSESA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C=CC(=O)C(=C)[C@H]21 40877447 GYBDKJQMRUKMGE-ZGFBFQLVSA-N 244.290 2.196 30 1 BEEF Oc1[nH]c2ccccc2c1/C=N\C[C@H]1CCCO1 102912552 HVUMUHGVTMSUHS-XBDQXEDDSA-N 244.294 2.471 30 1 BEEF C=C1C[C@H](c2cccc(OC)c2)OC1=O 222575290 GWILNBKRICTGMP-LLVKDONJSA-N 204.225 2.239 30 1 BEEF CC(=O)C=Cc1ccc2[nH]cc(CCO)c2c1 2356656649 WVZBZDMTKRSQSU-UHFFFAOYSA-N 229.279 2.305 30 1 BEEF COC[C@H](C)/N=C/c1c(O)[nH]c2ccccc12 101725041 ZFSUFHLAYTXSKQ-DUJAKZANSA-N 232.283 2.327 30 1 BEEF CCCCCCC1=CC(=O)C(O)=CC1=O 103246374 NOGOWDCAWHPROC-UHFFFAOYSA-N 208.257 2.477 30 1 BEEF C=C1C(=O)O[C@@H]2CC[C@@H]3CC[C@](C)(O)[C@@H]3C[C@@H]12 2356457591 VKYKPIJTOAOAIG-OJROKELRSA-N 236.311 2.045 30 1 BEEF CCC=CC=C[C@]1(C)OC(O)=C(C(C)=O)C1=O 2356829227 IWEBAYYZAAKAOO-ZDUSSCGKSA-N 236.267 2.225 30 1 BEEF C=C(CN(N)C(C)C)c1ccc(F)cc1 87660400 ZASKDJOJSRPUIO-UHFFFAOYSA-N 208.280 2.423 30 1 BEEF CC1(C)C=C2C(=O)c3cnccc3[C@](C)(O)[C@@H]2C1 2356747847 CFVNKPARLTWYBL-DOMZBBRYSA-N 243.306 2.458 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C 238780256 QEFUTRKIARMBLC-WKSZEZMPSA-N 248.322 2.355 30 1 BEEF O[C@H]1CCCO[C@H]1C=CC#Cc1cccs1 2356380320 APPVSDMVOGIMTD-STQMWFEESA-N 234.320 2.196 30 1 BEEF O=C1C=CC(=CNCCc2ccccc2)C=C1 100615226 NAGCGQCDCQNENI-UHFFFAOYSA-N 225.291 2.398 30 3 BEEF Oc1ccc2[nH]cc(/C=N/Nc3ncc[nH]3)c2c1 13741849 JQSXLHFJQDVRNF-FRKPEAEDSA-N 241.254 2.043 30 1 BEEF CC#CC#CC#C/C=C/C=C/CCCOC(C)=O 14722233 CWMYRIMGSBQMJG-HULFFUFUSA-N 240.302 2.472 30 1 BEEF endogenous,in-man C[C@@H]1[C@@H]2C[C@H]([C@H](CN(C)C)/C2=N\O)C1(C)C 100554146 RBUXPEMEPZKZHZ-WPDIXWIOSA-N 224.348 2.306 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213 101850746 JQWAZWQLERJUJH-IJSGKQKWSA-N 244.290 2.030 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc(C)cnc2[nH]1 587257565 GOQCCZAWZBHKNC-GFCCVEGCSA-N 216.288 2.016 30 1 BEEF C=C[C@@H](O)C#CC#CC=C[C@@H](O)CCCCC 2356532025 DXXGLHOAKNZRRB-CABCVRRESA-N 232.323 2.038 30 1 BEEF CC=CC=CC(=O)c1cc(CO)c(OC)cc1O 2356730256 QPLOCASDJXLMMD-UHFFFAOYSA-N 248.278 2.208 30 1 BEEF CC1=CC[C@H]2[C@H]3C(=C(C)C(=O)O[C@@H]13)C(=O)C[C@H]2C 2356736670 GSNXYVKGBWUYDH-PGOKHVGTSA-N 246.306 2.420 30 1 BEEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@H](O)[C@@H]2C)C1 85725363 GBUDXEBRIWMUIF-ZBPZKIAKSA-N 208.301 2.319 30 1 BEEF in-man CC[C@H]1Oc2ccc(Cl)cc2N(O)C1=O 103221067 XQGOTDCLNUXWBR-MRVPVSSYSA-N 227.647 2.233 30 1 BEEF O=P(O)(O)[C@@H](CS)CCc1ccccc1 1772622592 LBLDLPDKIAZAIG-SNVBAGLBSA-N 246.268 2.095 30 1 BEEF C[C@@H]1C(=O)C=C2[C@H](C)C[C@H](O)[C@@H]3[C@H]([C@@H]21)C3(C)C 2356801613 QSFFRZSIPNECKW-KVECMPOGSA-N 234.339 2.421 30 1 BEEF C=CCc1c(OC)cc(OC)c2c1OCO2 14680044 BTUCTWLEHBWHDN-UHFFFAOYSA-N 222.240 2.161 30 1 BEEF CN1C[C@@H]2CC(c3cnccc3C#N)=C[C@@H](C2)C1 95578561 VSQMVWXIXKDVEZ-NEPJUHHUSA-N 239.322 2.308 30 1 BEEF N#Cc1c(NCC2CC2)ccnc1Cl 1857563536 NLBNRXHKCJFZBY-UHFFFAOYSA-N 207.664 2.429 30 1 BEEF CC1=CC(=O)[C@H]2C[C@H]1[C@@]2(C)CCC(=O)O 2356323999 ONBITTFKDNJNTM-KBVBSXBZSA-N 208.257 2.023 30 1 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)CC[C@@H]12 2356445039 SCFHNGVHFGOVGF-GWJZTGGPSA-N 248.322 2.211 30 1 BEEF C=C[C@]1(C)CC[C@H](C(C)(C)OC(=N)O)O1 2356457978 FMWFOHCSIFNDTM-LDYMZIIASA-N 213.277 2.398 30 1 BEEF CCCCC/N=C(\NC#N)Nc1cccnc1 26577772 NFMOPFYCTMVRGT-UHFFFAOYSA-N 231.303 2.110 30 1 BEEF CC1(C)OC(=O)N[C@@H]1[C@H]1CC[C@@H](CC=O)CC1 958574780 DYRGBPDCPOXARK-OUAUKWLOSA-N 239.315 2.269 30 1 BEEF C=CCSc1ncccc1C(=O)NC1CC1 2499766 VTUSTJVLMWKUSN-UHFFFAOYSA-N 234.324 2.252 30 1 BEEF C=CC#CC#C/C=C(/C#CC#CC)SC 14593758 UXKZYARBTQKFQT-YPKPFQOOSA-N 210.301 2.453 30 1 BEEF C#CCNCc1coc(-c2ccc(OC)cc2)n1 72183666 SUEVNKFZKWYDBH-UHFFFAOYSA-N 242.278 2.073 30 1 BEEF CCCCNC1=CC(=O)C=C(C(C)(C)C)C1=O 214744694 WZDSVOWRKCQLTJ-UHFFFAOYSA-N 235.327 2.384 30 1 BEEF CN(C)C[C@@H]1C[C@@H]1c1n[nH]c2ccc(C#N)cc12 28959999 LJOGQAFQXBMQQW-QWRGUYRKSA-N 240.310 2.100 30 1 BEEF C[C@H](C(=O)O)[C@H]1CCCC[C@H](CS)C1=O 40688983 WGECAUDWTONXKZ-DJLDLDEBSA-N 230.329 2.012 30 1 BEEF N#Cc1cc(C#Cc2ccccn2)cc([N+](=O)[O-])c1 71295741 SCEZDEAWHINYOD-UHFFFAOYSA-N 249.229 2.261 30 1 BEEF N=C(N)N/N=C1\C=Cc2cccc3cccc1c23 101725102 BXYHEMRAMXVSJC-SFQUDFHCSA-N 236.278 2.054 30 1 BEEF CC1=CC(=O)CC(C)(C)[C@@]12CC[C@@](C)(O)O2 144759891 YAZKQQFIRYUXBI-QWHCGFSZSA-N 224.300 2.189 30 1 BEEF C=CCCN1C[C@@H]2C[C@H](C1)C(=O)N1C=CCC[C@H]21 263637956 QNUXFFUMUMONPT-BFHYXJOUSA-N 246.354 2.019 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(C)[C@]3(O)C[C@H]12 2356779557 AJJJWHWLQMMCLC-RJZRQDKASA-N 248.322 2.356 30 1 BEEF C=C1CO[C@H]2c3cc(C(C)=O)c(OC)cc3O[C@@H]12 14659908 JDRMNXSWKDYTKA-KBPBESRZSA-N 246.262 2.286 30 1 BEEF biogenic,in-vitro C#Cc1cccc(-c2nc3ccnc(O)c3[nH]2)c1 586880567 OCHHPYVWKDJKJY-UHFFFAOYSA-N 235.246 2.312 30 1 BEEF C=CC(C)(C)c1nc2ccc(C(N)=O)cc2[nH]1 587954385 RSZSLYZRSLHEBC-UHFFFAOYSA-N 229.283 2.125 30 1 BEEF C=C1C[C@@H](c2ccc(OC)c(OC)c2)OC1=O 653901781 OGSJTOZCAWHVMM-NSHDSACASA-N 234.251 2.248 30 1 BEEF NCC#Cc1cnccc1-c1ccccc1 1857538093 AMZUIOGEYLOVGQ-UHFFFAOYSA-N 208.264 2.059 30 1 BEEF C=CCSc1nncc2c(C)nc(C)n12 29409096 NYVZIUJNDJIOOY-UHFFFAOYSA-N 220.301 2.019 30 1 BEEF CCC(=O)CCC(=O)/C(=C/[C@H](O)CC)CC 238743022 KLMVGMFEHSXUMU-BZYZDCJZSA-N 226.316 2.422 30 1 BEEF CC(=O)C(C=NCc1ccccc1)C(C)=O 2356842890 MZNSELPLAZLFKG-UHFFFAOYSA-N 217.268 2.052 30 1 BEEF C/N=C(/S)[C@]1(c2cccnc2)CCCCC1=O 10523 PYJPFPWAYOYUMI-ZDUSSCGKSA-N 248.351 2.421 30 1 BEEF C#CCN/N=C/Cc1cccc(Cl)c1 45495257 FAARDLIMGMPTRL-RIYZIHGNSA-N 206.676 2.091 30 1 BEEF CCCC[C@@H]1C(=O)N(O)C(=O)c2ccccc21 66073950 BBPBLBVUNCRRCO-JTQLQIEISA-N 233.267 2.332 30 1 BEEF N#Cc1cccc2[nH]c(/C=C/C=C/C(=O)O)nc12 587967763 JLUKZUNVUBIQJO-LWBLAMGCSA-N 239.234 2.089 30 1 BEEF C=C1CC[C@@H]2C[C@@H]2C=C(C(=O)O)CC[C@@H]1O 2356589635 MCHOUIJOPUPQRU-JLLWLGSASA-N 222.284 2.125 30 1 BEEF CC(=O)C=CC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]1C=O 2356663164 VZJISTMIBCMLKD-XEZLXBQYSA-N 236.311 2.198 30 1 BEEF C[C@H]1[C@H]2CC=CC(=O)[C@@]2(C)CCC12OCCO2 6481977 ZFKCZDPYSCMLMP-LOWVWBTDSA-N 236.311 2.311 30 1 BEEF CS/C(=N\Cc1ccc(Cl)nc1)NC#N 34385374 JLWQAFJDMDZSMQ-UHFFFAOYSA-N 240.719 2.025 30 1 BEEF O=C(/C=C/c1ccc(C(F)(F)F)cc1F)NO 299871268 YGFQETJSLBDSKC-DUXPYHPUSA-N 249.163 2.363 30 1 BEEF CC=CC=C(C)C(=O)N[C@@H](C=O)[C@H](C)CC 2356728335 GQAGJBDOVWXYQZ-PWSUYJOCSA-N 223.316 2.239 30 1 BEEF CCC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1 32207338 ADDSLQVWPZZUGH-CYBMUJFWSA-N 244.294 2.294 30 1 BEEF CC(=O)C1=C(C)OC(=N)[C@@H](C#N)[C@@H]1c1ccco1 169687662 QKMQQJBCGOZSKL-JOYOIKCWSA-N 244.250 2.373 30 1 BEEF N#CC1(C#N)[C@@H]2C=C[C@H]([C@@H]3CCC=C32)C1(C#N)C#N 195467059 NMDYXEJUQZVVHX-JHJVBQTASA-N 246.273 2.206 30 1 BEEF C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 523041654 CMPZBFBDBMEUEV-BPNCWPANSA-N 246.306 2.133 30 1 BEEF biogenic C=CC[C@@](C)(N)c1nc2ccccc2[nH]1 587257447 AMQSHNAEJHIZMZ-GFCCVEGCSA-N 201.273 2.313 30 1 BEEF C=CCOC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587401329 WBQOZABMIUAADB-SNVBAGLBSA-N 247.294 2.114 30 1 BEEF CN(O)C(=O)COc1ccc2ccccc2c1 28093533 CUKRCYAVFZBLCW-UHFFFAOYSA-N 231.251 2.066 30 1 BEEF CC[C@@H]1Oc2ccc(Cl)cc2N(O)C1=O 103221070 XQGOTDCLNUXWBR-QMMMGPOBSA-N 227.647 2.233 30 1 BEEF C#Cc1cccc(-c2nc3cnncc3[nH]2)c1 586879768 JIOBWEYGXRJTPR-UHFFFAOYSA-N 220.235 2.001 30 1 BEEF C=CCn1c(=NC(=O)CC)n(C)c2ccccc21 252674206 RVASKQNPOYDANL-UHFFFAOYSA-N 243.310 2.003 30 3 BEEF Cc1ccnc2c1CCN[C@@]2(CC#N)C1(C)CC1 963065541 FGNINPBYIJTIJF-OAHLLOKOSA-N 241.338 2.445 30 1 BEEF CC=CC#CC#CC=CC(=O)N(C)CC(C)C 2356460180 LUIKRQNIARYCMK-UHFFFAOYSA-N 229.323 2.240 30 1 BEEF O=C1C=CCC1=CCOC(=O)c1ccccc1 2356683976 IPISPJFKLRUAPY-UHFFFAOYSA-N 228.247 2.299 30 1 BEEF C[C@H]1C[C@@H](C)O[P@](=O)(OCCC#N)O1 254096458 RGMISCZPVYGRCB-ATTMTXSRSA-N 219.177 2.239 30 3 BEEF C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C 101641122 PFNGSPNMIDPYCQ-JTQLQIEISA-N 243.310 2.067 30 1 BEEF C=C[C@]1(C)CC[C@@H](O)[C@@H]2C(=O)CCC[C@@H]21 169342787 JAIWPWXWIFEPPE-ZBAXXZLZSA-N 208.301 2.319 30 1 BEEF C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@@H]2C(=C)CC[C@H]12 2356291735 CMPZBFBDBMEUEV-HONMWMINSA-N 246.306 2.133 30 1 BEEF CC1=CC(=O)[C@](C)([C@@]2(C)CC(CO)=CC2=O)CC1 2356672157 YLFQCVSNNRGVCP-CABCVRRESA-N 248.322 2.200 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 6031130 FJKWKEZAHVWIOR-FHVIRTPXSA-N 248.322 2.355 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 14454180 PVRPBMBRMSXIHM-BDWDCIJZSA-N 246.306 2.276 30 1 BEEF C#C[C@H](O)/C=C/CCCCCC/C=C/[C@@H](O)C#C 96914855 YUTFLVQSQJNSGY-AULWOPAISA-N 246.350 2.428 30 1 BEEF CCCCCCCCC[N+](C)(C)[BH2-]C#N 195321093 ASINXHNBYOSWOV-UHFFFAOYSA-N 210.174 2.378 30 1 BEEF CCCCCCCn1cc(C2=NCCO2)nn1 44137988 DYVOQIGOSGKBQO-UHFFFAOYSA-N 236.319 2.025 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@]4(C)O[C@]34C[C@@H]12 85827084 AIHKZOVNPAYCEL-UUYBMZMZSA-N 248.322 2.452 30 1 BEEF in-man C/C=C\C#CC#C/C=C\C=C/CCCO 205327949 GSSKPCSIHXCRCA-JGFRUSCUSA-N 200.281 2.454 30 1 BEEF C=CC#CC(=S)/C=C/C(=S)C#CC#CC 238735829 RYMLLOPHNSUMOZ-ZHACJKMWSA-N 228.341 2.499 30 1 BEEF C=C1CC[C@@H]2C[C@@H]2/C=C(\C(=O)O)CC[C@@H]1O 238753610 MCHOUIJOPUPQRU-SCTUNWTFSA-N 222.284 2.125 30 1 BEEF CCC(=CC#Cc1ccccc1)S(C)(=O)=O 2356488705 XJGLGCRZXFLLJD-UHFFFAOYSA-N 234.320 2.377 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3C[C@H]12 13585419 WFHQPKSRGIPWQY-WAFUERGVSA-N 246.306 2.276 30 1 BEEF C=C1c2ccccc2OC[C@@H]1NCCC 27550114 XHCZBQITPNXQKY-LBPRGKRZSA-N 203.285 2.460 30 1 BEEF N/N=C/Cc1cccc(C(F)(F)F)c1 103206658 IDFBXUPSMLAFHI-LHHJGKSTSA-N 202.179 2.192 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(C)nc2[nH]1 587257679 JIYSGCYGIRQHRM-GFCCVEGCSA-N 216.288 2.016 30 1 BEEF Cn1c(C#N)ccc1-c1ccc(O)c(F)c1 1772634690 RDPOPDPPURGNLZ-UHFFFAOYSA-N 216.215 2.408 30 1 BEEF CC1=C2c3c(ccc(C)c3C(=O)C1=O)O[C@H]2C 2356652074 NVOPBYDWYYHKEI-QMMMGPOBSA-N 228.247 2.315 30 1 BEEF C=CCN(C)[C@@H](c1ccccc1)C1COCOC1 39215610 DMQAFVTVTOQICO-HNNXBMFYSA-N 247.338 2.466 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC[C@H]12 257516312 PTSCCEBQBSUFRX-OMRNGCIESA-N 248.322 2.069 30 1 BEEF endogenous,in-man CC#CC#CC#CC=CCC[C@H](O)CC 2356534579 FQCGENNZXNYXIL-CQSZACIVSA-N 200.281 2.124 30 1 BEEF CO[C@@H]1CCC2=C(O1)C(=O)c1ccccc1C2=O 26167392 AQKOHADXDYMDEN-NSHDSACASA-N 244.246 2.103 30 1 BEEF C=C1C(=O)O[C@@H](C)C[C@@H]1c1ccc2c(c1)OCO2 45284769 OUSHYAOFOQSCAT-KWQFWETISA-N 246.262 2.391 30 1 BEEF C=C1[C@@H](O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 85855375 NMUKFBVCUMTQOB-PMMQCXHCSA-N 248.322 2.067 30 1 BEEF in-man CC(C)(C)[C@H](N)c1nc2ccc(C#N)cc2[nH]1 587258979 OILXKQADPLDNQV-LLVKDONJSA-N 228.299 2.480 30 1 BEEF C[C@@H]1CCC[C@@H](C)N1NC=C1C=CC(=O)C=C1 13123012 PSNLBVMFCVKLGP-VXGBXAGGSA-N 232.327 2.333 30 3 BEEF C#CCCCON=C1C[C@@H]2CC[C@H](C1)N2C 13780863 FDFCRHRWOPCEHH-BETUJISGSA-N 220.316 2.029 30 1 BEEF CC(=O)O[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H]12 15169378 SSOQZEPUQWJEIF-KKOKHZNYSA-N 212.289 2.142 30 1 BEEF C=C1CC[C@@H](O)[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12 32302850 OAKMFBHDBVZTBA-NJZAAPMLSA-N 246.306 2.481 30 1 BEEF C/N=C(\NC)N1Cc2cccc3c2[C@H](CCC3)C1 27768365 YDIRDOUTVDWEIH-CYBMUJFWSA-N 243.354 2.127 30 1 BEEF Cc1cc(C(=O)C2CC2)c(N)c(C#N)c1C 27878722 VRZWPLXHLOAPIA-UHFFFAOYSA-N 214.268 2.350 30 1 BEEF COc1ncc(C#Cc2cccc(C)c2)cn1 40974146 YFVHHXMYWMMJEF-UHFFFAOYSA-N 224.263 2.193 30 1 BEEF C=C1CC[C@H](C(C)(C)OC(C)=O)C[C@H]1O 14588789 XPTRDRYOOILSNZ-WDEREUQCSA-N 212.289 2.045 30 1 BEEF CN1CCC/C1=N\C(=O)Nc1ccc(F)cc1 139148031 KSHBTYXUACFFQE-RVDMUPIBSA-N 235.262 2.482 30 1 BEEF C=C1[C@H](O)C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 257494515 NMUKFBVCUMTQOB-GHEKHTLGSA-N 248.322 2.067 30 1 BEEF endogenous,in-man COC(=O)CC[C@@]1(C)[C@H]2CC[C@H]1/C(=N/O)C2 254135644 RPPHEBMIMZESDZ-VVBUNNTPSA-N 225.288 2.206 30 1 BEEF CC=C(C)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@H]3C1=O 2356698749 MMWGCQZZWWLJIN-DGFSRKRXSA-N 246.306 2.215 30 1 BEEF Cc1[nH]c(=O)c(Cc2ccccc2)cc1C#N 84687716 IDYPCJQTIYGKDB-UHFFFAOYSA-N 224.263 2.146 30 1 BEEF CO/N=C1/C=C(C#Cc2ccccn2)CC[C@H]1F 95556056 JHAYBUSYQMATNA-CLBVAXQTSA-N 244.269 2.494 30 1 BEEF C=C1C(=O)O[C@H]2CC(C)=C3CCC(=C)[C@H]3[C@@H](O)[C@H]12 238783195 DDTMCZSHMAWSHG-REWJHTLYSA-N 246.306 2.132 30 1 BEEF C=CCSc1ncnc2c1cnn2CC=C 28894395 IUTDHXJURWOHPW-UHFFFAOYSA-N 232.312 2.290 30 1 BEEF CC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 103182129 OPFFMHIZJROPHR-RVDMUPIBSA-N 236.706 2.456 30 1 BEEF N#Cc1c(O)c2cc3c(cc2oc1=O)CCCC3 169319922 FVIQCPYASLKTHM-UHFFFAOYSA-N 241.246 2.249 30 1 BEEF N#Cc1cc(-c2nc3cnccc3[nH]2)ccc1N 587249174 KCRLPMNBXAHMIF-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF CCC(=O)CCC(=O)C(=C[C@H](O)CC)CC 2356405198 KLMVGMFEHSXUMU-GFCCVEGCSA-N 226.316 2.422 30 1 BEEF N/C(=N\[C@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C[C@H]2CC[C@H]1C2 204068227 BUMBJLLNFQQQKG-LHEWDLALSA-N 247.386 2.268 30 1 BEEF N#CN/C(=N\c1ccccc1)Nc1cccnc1 26577393 PMHWHMPEEVACQW-UHFFFAOYSA-N 237.266 2.252 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(CO)CCCC(C)=C3C[C@H]12 238731310 GNABOIBCDDJAMV-UXIGCNINSA-N 248.322 2.357 30 1 BEEF COC1=CC(=O)O[C@@H](c2cccc(C#N)c2)C1 36373453 GHMBGJLLTRBFDW-GFCCVEGCSA-N 229.235 2.077 30 3 BEEF Cc1ccc(C(=O)/C=C/C(=O)O)c(Cl)c1 72176044 NAWAEHUHBJKCHL-SNAWJCMRSA-N 224.643 2.472 30 1 BEEF CC1(C)[C@@H]2CC[C@]1(C)/C(=N\NC(N)=S)C2 100045193 HFTWOMIQZXSECJ-ASMWMIGASA-N 225.361 2.022 30 1 BEEF C=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 136752325 GTYUWNQOOLJZBM-IHWVXMPCSA-N 248.322 2.211 30 1 BEEF CCCCC[C@@H](O)C#CC#C[C@@H](O)CCC 212295725 ZZOHMGZPPNVZIF-UONOGXRCSA-N 222.328 2.095 30 1 BEEF C=C[C@](C)(CCCC(C)(C)O)OC(C)=O 2356592981 SJKJFOIYJRYKII-GFCCVEGCSA-N 214.305 2.435 30 1 BEEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2COC3=O)O1 2356747774 WNNDOXZJDBKRPM-SNVBAGLBSA-N 246.262 2.245 30 1 BEEF C=CCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26022149 XHXHNPYDIZYUSZ-CBFJXKFUSA-N 237.299 2.083 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc(OC)c(F)cc2[nH]1 587257559 GLEMJOLRFCHUPP-CYBMUJFWSA-N 249.289 2.461 30 1 BEEF O=C1/C(=C/c2ccc[nH]2)Oc2c1ccc(O)c2O 1772622468 BVHQPPWXWDHVQQ-POHAHGRESA-N 243.218 2.042 30 1 BEEF CCOC(=O)/C(C)=N\Nc1ccc(OC)cc1 15205370 FILMOULYWLOUCM-LCYFTJDESA-N 236.271 2.046 30 1 BEEF C=C1CC[C@H]2[C@H]3C(=O)O[C@@H](C(=O)[C@@]12C)[C@H]3C(C)C 34624902 AFKMPTKEDFWMES-RSPOJEKHSA-N 248.322 2.355 30 1 BEEF biogenic,in-vitro COc1cccc(Nc2snc(O)c2C#N)c1 40566864 RUXLXXCDHPCJRU-UHFFFAOYSA-N 247.279 2.473 30 1 BEEF C=C1[C@@H](O)[C@@H]2C[C@](C)(CO)CC2=C(C)C12CC2 49053500 XUXXDJLUAMCRLH-MGPQQGTHSA-N 234.339 2.422 30 1 BEEF C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 238765510 NMUKFBVCUMTQOB-GAURVVSWSA-N 248.322 2.067 30 1 BEEF CC#Cc1ccc(C#CC2=C[C@@H](O)CS2)s1 13480229 JRYKFGOXDZYEJZ-SNVBAGLBSA-N 246.356 2.463 30 1 BEEF biogenic C[N+]1(C)CCC[C@H]1/C=C1\CCCCC1=O 13554139 QYDGJEBJULXXRZ-IIANPFDCSA-N 208.325 2.295 30 1 BEEF C/C=C\C(=O)c1c(C)cc(C(=O)O)cc1OC 111475252 OVZSCDODFBUOPL-PLNGDYQASA-N 234.251 2.461 30 1 BEEF CCCCC#CS(=O)(=O)C(F)(F)F 1618953 UZDKISUHEORQHJ-UHFFFAOYSA-N 214.208 2.072 30 1 BEEF C=C1[C@@H](O)C[C@H]2C[C@]3(C)CC[C@](C)(CO)[C@@H]3[C@@H]12 40846370 NAKBMNLPWOICPI-CTTWBBHYSA-N 236.355 2.358 30 1 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)CC[C@@H]12 2356445040 SCFHNGVHFGOVGF-UYDZFFJVSA-N 248.322 2.211 30 1 BEEF C[C@@H](c1ccccc1)[C@@H](CS)C(=O)O 26972340 VELDHFUARGRFNV-WCBMZHEXSA-N 210.298 2.421 30 1 BEEF COc1ccccc1/C=N/O[C@H]1CCCN(C)C1 95587078 KYJDTCBDFAWZCM-LERPTODRSA-N 248.326 2.140 30 1 BEEF COc1ccccc1C(O)=C1C(=O)CCCC1=O 100826208 AMTIZMNOYSJBHY-UHFFFAOYSA-N 246.262 2.286 30 1 BEEF CCCCCCC[C@@H](O)C1=CCOC1=O 103299586 KTHFRFBMLTWLKX-LLVKDONJSA-N 212.289 2.191 30 1 BEEF C=C1C=CC(=O)[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12 238789033 ASFPMOXGMLWBGK-VINAVUOLSA-N 246.306 2.276 30 1 BEEF CN(C)C(=O)/C=C/C(=O)c1ccccc1Cl 1857554446 OQOLQUBYGIXUBI-BQYQJAHWSA-N 237.686 2.167 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@H](N)C(=C)[C@@H]3C[C@H]12 1857652483 TWVFNUPPKBKCMF-NLRWUALESA-N 247.338 2.178 30 1 BEEF COc1cc(C=CC(C)=CC(C)=O)oc(=O)c1 2356417750 LGJCELWOOPXKFE-UHFFFAOYSA-N 234.251 2.197 30 1 BEEF CC#CC#CC=C1C=C[C@]2(CCCCO2)O1 2356535256 RNEORCMLRJNFGE-AWEZNQCLSA-N 214.264 2.380 30 1 BEEF C=CCCC/C=C\CC#CC#CC(=O)CCO 14502331 LNMMPXVGEQNEFP-SREVYHEPSA-N 230.307 2.247 30 1 BEEF CC(C)[C@H](N)c1nc2ccc(C#N)cc2[nH]1 587259231 RMNNMLBHEJBJFP-NSHDSACASA-N 214.272 2.090 30 1 BEEF COC(=O)C[C@@H]1C(C)=CC(=O)CC1(C)C 2356474582 YBYNSVNTTWVJSX-SNVBAGLBSA-N 210.273 2.111 30 1 BEEF COC(/C=C/c1ccco1)=C1\C(=O)C=C(C)C1=O 43544033 WXYDLDPRAKSESB-LHELVOSYSA-N 244.246 2.291 30 1 BEEF COC(=O)C[C@H]1C(C)=CC(=O)CC1(C)C 238754227 YBYNSVNTTWVJSX-JTQLQIEISA-N 210.273 2.111 30 1 BEEF COc1cc2ccnc(C=NO)c2cc1OC 263595022 DCGGNJBTNMNRGN-UHFFFAOYSA-N 232.239 2.060 30 1 BEEF N#Cc1ccc(-c2ccc(F)c3ncnn23)cc1 1772612226 VDEJBLBRHLAUSN-UHFFFAOYSA-N 238.225 2.407 30 1 BEEF CC(=O)C=CC1=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@@H](O)O1 2356535289 SSFLZIBVARYADM-DVXMNORISA-N 236.311 2.417 30 1 BEEF CC1(C)C[C@@H]2C(=O)C(CO)=C3C=C[C@]3(C)[C@H]2C1 2356701246 ZGTZSGIXXBGDHD-FMSQNYNMSA-N 232.323 2.487 30 1 BEEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2COC3=O)O1 238740473 WNNDOXZJDBKRPM-JTQLQIEISA-N 246.262 2.245 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=C)[C@]21O 5202243 NCECWMQYVUVUKL-VIRABCJISA-N 248.322 2.356 30 1 BEEF biogenic C#CCN1CCC[C@H]2Cc3c(O)cccc3C[C@@H]21 12355927 LWAYUBPNHKMRNZ-ZFWWWQNUSA-N 241.334 2.205 30 1 BEEF C=C[C@@H]([C@@H](O)C(=C)C)C(C)(C)OC(C)=O 15121249 NONPMXXPXAQDJV-QWRGUYRKSA-N 212.289 2.067 30 1 BEEF endogenous,in-man C[C@H]1[C@H]2C=C(O)C(=O)[C@H](C2=O)[C@@H]1c1ccccc1 102960457 DVPJMMIMWMZLBX-JAAHAHCPSA-N 242.274 2.246 30 1 BEEF C=C[C@](C)(O)CC[C@H](OC(C)=O)C(=C)C 238731422 QNSTUOUDRJZWEZ-RYUDHWBXSA-N 212.289 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]12 15207383 HQZRHGHRYBWKFN-PRSHDEELSA-N 248.322 2.453 30 1 BEEF CC[C@@H](C)[C@H](C)/N=C(\NC#N)Nc1ccncc1 26576313 XQFFURSERZYVPP-MNOVXSKESA-N 245.330 2.355 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@H]2C(=C)CC[C@@H]12 33829890 MHUPGVCFEGYWMI-WZBKEBKWSA-N 248.322 2.067 30 1 BEEF biogenic,in-vitro CCCC#CC#CC=CC=C[C@@H]1CC[C@H](O)O1 2356656946 PODMJNCXODSZED-HUUCEWRRSA-N 230.307 2.403 30 1 BEEF CC(C)=CC[C@]12O[C@H]1[C@@H](O)c1ccccc1C2=O 14858414 XOJSFUHFZHGNKT-AEGPPILISA-N 244.290 2.410 30 1 BEEF C[C@]12CC[C@H](O)[C@H]3O[C@]31CC=C1CC[C@H]12 27561437 GSBYPWALXRFSIV-NZEXEKPDSA-N 206.285 2.025 30 1 BEEF C/C(=N\C#N)N(C)Cc1cnc(Cl)s1 33979017 RKFXZRRJPRUWET-WUXMJOGZSA-N 228.708 2.128 30 1 BEEF O/N=C/c1cc[n+](CCc2ccccc2)cc1 40864155 DOSFGBKNDCIQHJ-UHFFFAOYSA-O 227.287 2.025 30 1 BEEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@@H](O)C=C[C@H]2C1 2356770714 GAZLXCUGSNLNIA-OWTLIXCDSA-N 236.311 2.371 30 1 BEEF CN(C)C=NC1=C[C](N(C)C)Nc2ccccc21 2356833369 XUKJWFJXTYLECJ-UHFFFAOYSA-N 243.334 2.094 30 1 BEEF C=C1C(=O)O[C@@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 14453861 APMKESKZWHNIDJ-FTQJZPFOSA-N 248.322 2.211 30 1 BEEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1n[nH]cc1N 587913291 NMEDHGGQYDAVQM-UHFFFAOYSA-N 247.685 2.054 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(C)=C3C[C@@H]12 2356611018 GNABOIBCDDJAMV-LNSITVRQSA-N 248.322 2.357 30 1 BEEF C[C@H]1c2c[nH]c3cccc(c23)S[C@@H]1C(=O)NO 13649057 JHEGDBXEWZGMDP-KGFZYKRKSA-N 248.307 2.251 30 1 BEEF C=C1CC[C@@H]2C[C@@H]2C=C(C(=O)O)CC[C@H]1O 2356589637 MCHOUIJOPUPQRU-YUSALJHKSA-N 222.284 2.125 30 1 BEEF Cc1ccc([C@@H](O)C2=CCCC2=O)cc1 8689861 PBASHVZTIGPMSM-CYBMUJFWSA-N 202.253 2.318 30 1 BEEF CC1(C)CCC[C@]12CCN1CC/C(=N\O)[C@H]12 38763563 RFLXLPICOKHCNW-AELGOHDMSA-N 222.332 2.491 30 1 BEEF C=C/C=C/C=C/C#CC#C/C=C/COC(C)=O 238755745 USLMUFBQLLBZGE-YAPKZDNLSA-N 226.275 2.411 30 1 BEEF C=C1[C@H]2[C@@H]3OC(=O)C(C)=C3C(=O)C[C@@]2(C)[C@H]2C[C@@H]12 2356337546 WQYDDKKOUFICFB-MSPKKARQSA-N 244.290 2.030 30 1 BEEF CC#CC#CC#CC=CC=CCCCC=O 2356620189 JEDFTXRPBCYSRQ-UHFFFAOYSA-N 210.276 2.498 30 1 BEEF CC#CC#CCC=CC=CC(=O)N[C@@H](C)CC 2356784220 NRCJHYZZFRHVPS-AWEZNQCLSA-N 229.323 2.430 30 1 BEEF C=C[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 29404021 BZKQTBHYGKLUOE-LBPRGKRZSA-N 231.251 2.400 30 1 BEEF C/C(=N/NC(N)=S)C1=CCCc2ccccc21 40566858 TUDYTKGUDDASOW-DHDCSXOGSA-N 245.351 2.225 30 1 BEEF COc1ccc(/C=C2\NC(=O)SC2=O)cc1 141549821 HGZJFYKLDIBVKD-TWGQIWQCSA-N 235.264 2.019 30 1 BEEF C=C[C@H]1C[C@H]2C=CCO[P@@](=O)(O2)O1 143953396 HEFHKSYPUAMSGC-HHURGBBESA-N 202.146 2.041 30 1 BEEF C[C@H]1CCC[C@H](C)N1NC=C1C=CC(=O)C=C1 13123015 PSNLBVMFCVKLGP-RYUDHWBXSA-N 232.327 2.333 30 3 BEEF CCCC(CCC)=NOC[C@@H](O)CNC(C)C 29347404 UWBOPSQOZJDCFK-ZDUSSCGKSA-N 244.379 2.318 30 1 BEEF CC[C@H](C)C1=C(OC)[C@H](O)[C@](C)(CC)C1=O 96910465 UOZDDNRMIPAGFH-AQUOVQTQSA-N 226.316 2.293 30 1 BEEF C[C@@H]1[C@@H]2O[C@@H]2[C@]23[C@H](C)C(C(=O)O)=C[C@]2(C)CC[C@H]13 2356800000 POHABXCDDHNVBF-SIIFUYSNSA-N 248.322 2.467 30 1 BEEF N#CC(C#N)/N=N/c1nc2ccccc2[nH]1 98085517 OYNCQVKWXVYKSI-FOCLMDBBSA-N 210.200 2.062 30 1 BEEF C=C[C@@]1(C)CC[C@@H]([C@]2(C)CCC(=O)O2)O1 238786214 GFLHAPBHGYXEGQ-DLOVCJGASA-N 210.273 2.206 30 1 BEEF O=C1C=CC(=O)c2c1cc([N+](=O)[O-])c1ccoc21 1655858 PGOOVXRVHCAUKQ-UHFFFAOYSA-N 243.174 2.276 30 1 BEEF CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1 36175689 KGCDPLUOCMBBAM-ZIAGYGMSSA-N 232.279 2.116 30 1 BEEF in-vivo C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C[C@@H]12)[C@H](C)CC[C@H]3O 85851477 FRNIMDDQCZHAFA-IJKZQNILSA-N 248.322 2.211 30 1 BEEF in-man C/C(=N\N=c1\[nH]c(C)cs1)c1cccnc1 96914500 CGKLGNKTLRJLAM-NTEUORMPSA-N 232.312 2.105 30 1 BEEF C=C1CC[C@H](C(=O)OCC)[C@@]12C=CC(=O)CC2 653782535 ZMMXXURVXRAKRK-TZMCWYRMSA-N 234.295 2.421 30 1 BEEF CCCCN/C(=N/C#N)NCc1ccccc1 17217491 QRULYQAAXJJSTA-UHFFFAOYSA-N 230.315 2.003 30 1 BEEF CC(=O)C#CC1=C(C)C[C@@H](O)CC1(C)C 33952493 SZKRSYBOEULCED-LLVKDONJSA-N 206.285 2.076 30 1 BEEF C#CCNCc1coc(-c2cccc(C)c2)n1 72186148 WPHGKWYJBPQTHM-UHFFFAOYSA-N 226.279 2.373 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(O)C[C@@H]12 3895117 LIDPBIULZNRIJE-CTHBEMJXSA-N 248.322 2.356 30 1 BEEF biogenic,in-vitro C=C[C@H]1C[C@H]2C=CCO[P@](=O)(O2)O1 143953562 HEFHKSYPUAMSGC-DAROEXNTSA-N 202.146 2.041 30 1 BEEF CN1CC=C(C(=O)Cc2ccccc2)CC1 27645160 VNAYEVSSMFYHKG-UHFFFAOYSA-N 215.296 2.060 30 1 BEEF C=CC[C@H]1[C@H](C)[C@H](C)[C@H](SO)[S@@]1=O 205259993 BWCBRBXZARMWOF-PFKOVSBFSA-N 220.359 2.498 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@]4(C=CC(=O)[C@]34C)C[C@H]12 238759074 HNZWFZXLCGRGDK-NUQSWYPYSA-N 244.290 2.030 30 1 BEEF C#CCn1c(=O)c(C=O)cc2cc(Cl)ccc21 473083199 NEKBHIFQOLJVDK-UHFFFAOYSA-N 245.665 2.101 30 1 BEEF COCc1[nH]nc(O)c1C=Nc1ccccc1 1779625895 OBMMMKQOQQENNT-UHFFFAOYSA-N 231.255 2.012 30 1 BEEF CC1=COC2=CC(=O)C(=O)c3c(C)ccc1c32 28567649 HIBBQYYTZHKIQH-UHFFFAOYSA-N 226.231 2.492 30 1 BEEF CN(C)/N=C1\CCCc2cc([N+](C)(C)C)ccc21 169334199 UAOIDNNTSNGDHO-FOCLMDBBSA-N 246.378 2.485 30 1 BEEF CC1CC(=O)C(=CNc2ccccc2O)C(=O)C1 1857654246 DKVITMDYZTYEPT-UHFFFAOYSA-N 245.278 2.256 30 1 BEEF C=C1CC2(CCC3(CC2)CC(=C)C(=O)O3)OC1=O 1762601 ZFWFRBDYZFOLQP-UHFFFAOYSA-N 248.278 2.044 30 1 BEEF CN(C)c1cc(Nc2ccccc2)nc(C#N)n1 40913565 PPZXZTUUFYWACJ-UHFFFAOYSA-N 239.282 2.158 30 1 BEEF C=CC[N@+]1(C)CCc2cc(OC)c(OC)cc2C1 1772633025 DGIIPCOOPIWNOE-MRXNPFEDSA-N 248.346 2.393 30 1 BEEF C=C1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C 40402479 JROMYRDSGVZCRC-PRHODGIISA-N 218.252 2.485 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CC[C@]4(C)O[C@]34C[C@@H]12 85827083 AIHKZOVNPAYCEL-LRAPTBQGSA-N 248.322 2.452 30 1 BEEF in-man CC(C)(O)C#C[C@](C)(O)c1ccc(Cl)cc1 169343464 NCIGHWGBMRBXPT-ZDUSSCGKSA-N 238.714 2.322 30 1 BEEF C=C1C=C[C@H](C(C)C)CC(=O)[C@]2(CO2)[C@@H]2O[C@@H]2C1 2356375994 KVFSFBCTIZBPRK-CTHBEMJXSA-N 248.322 2.270 30 1 BEEF CC1=CCC[C@@]23C(=O)O[C@H]4[C@H]2[C@@H](C1=O)[C@H]3C4(C)C 2356455319 OKZHLNWYFSWUMD-IUMFYYPCSA-N 246.306 2.109 30 1 BEEF CCC=CC[C@H]1C(=O)C=C[C@@H]1CC(=O)O 2356586049 KJWUKJXAYNQYSS-NXEZZACHSA-N 208.257 2.189 30 1 BEEF C[C@H]1O[P@@](=O)(Oc2ccccc2)C[C@@H]2O[C@H]12 13661051 URLVRBIMTDNVSW-NXLFSVNTSA-N 240.195 2.445 30 3 BEEF Cc1c(/C=N/c2ccc(Cl)cc2)no[n+]1[O-] 6520618 LSGIRLXLIJXHIZ-WUXMJOGZSA-N 237.646 2.020 30 1 BEEF C=C[C@@H](OC(C)=O)c1cccc(OC(C)=O)c1 28342303 RJCMPHWISJEADP-CYBMUJFWSA-N 234.251 2.402 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)CC1(CC(C#N)C1)O2 587385433 CPHLKXKRQKETQG-UHFFFAOYSA-N 242.278 2.215 30 1 BEEF N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12 1772587624 LPPPZXSRJDORKH-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF C=CCCCCCC#CC#CCOC(=O)COC 15146245 WDUJQBKNFVRNPZ-UHFFFAOYSA-N 248.322 2.319 30 1 BEEF CNc1ncc(C#Cc2cccc(C)c2)cn1 40975634 CTIRMQCDZFOVQK-UHFFFAOYSA-N 223.279 2.227 30 1 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC[C@H]2C 2356445038 SCFHNGVHFGOVGF-DECHUDPFSA-N 248.322 2.211 30 1 BEEF CCC=CC[C@@H]1C(=O)C=C[C@H]1CC(=O)OC 2356573553 RRZQRPDFHNQSJD-QWRGUYRKSA-N 222.284 2.277 30 1 BEEF C=C(CC)C(=O)c1ccc(OCC(=O)O)cc1 169314275 MSXDUTYLSUYQBS-UHFFFAOYSA-N 234.251 2.299 30 1 BEEF O[C@@H]1CCCO[C@H]1/C=C/C#Cc1cccs1 14685439 APPVSDMVOGIMTD-FAKMIBRASA-N 234.320 2.196 30 1 BEEF COc1ccc2c(c1)[C@@]1(C)CC[C@@H](O2)[C@]12CO2 17105299 YARPTZLUZXARAZ-MGPQQGTHSA-N 232.279 2.277 30 1 BEEF N#Cc1ccc(-c2ccc3c(c2)CC(=O)N3)[nH]1 29133657 TVDRXBFEEAXOTN-UHFFFAOYSA-N 223.235 2.048 30 1 BEEF in-vivo C#C/C=C/COC(=O)CCc1ccccc1 32177614 YFHXFLJONGJWOS-XVNBXDOJSA-N 214.264 2.352 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CC[C@@]4(C)O[C@@]34C[C@H]12 35459262 AIHKZOVNPAYCEL-CESCGJFKSA-N 248.322 2.452 30 1 BEEF C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@H]2O 299809870 RXGAHAWBVXILPO-FQUUOJAGSA-N 218.296 2.239 30 1 BEEF CC#CC#CC=C[C@H](O)CCCCCC(C)=O 2356736762 MBQRYCZVORMEPE-HNNXBMFYSA-N 232.323 2.470 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13CCC(=C)[C@H]23 34507650 MTTHCEUZUAEDTP-OEMOEHNSSA-N 246.306 2.372 30 1 BEEF COC(=O)/C=C\C#Cc1ccc(C)s1 238743154 OZOCRDZZSOSJCJ-XQRVVYSFSA-N 206.266 2.137 30 1 BEEF C#CCNCc1coc(-c2cccc(F)c2)n1 72186240 QXKYKHUQHZMZIA-UHFFFAOYSA-N 230.242 2.204 30 1 BEEF CCc1[nH]c2c(C(=O)O)cccc2c1C#N 587637393 CFVDMIZWUKWEGF-UHFFFAOYSA-N 214.224 2.300 30 1 BEEF C=CC[C@H]1CC(C)(C)C=C(C(=O)OC)C1=O 1772606038 LVHFSJYGKLGEQA-VIFPVBQESA-N 222.284 2.277 30 1 BEEF C#CCN(CC#C)C(=O)Nc1ccc(C)cc1C 26397991 NVJXRXOERPABHY-UHFFFAOYSA-N 240.306 2.404 30 1 BEEF CCCN1CCO[C@H](c2ccc(O)c(C#N)c2)C1 28957459 ZNLXXODVWATRGR-AWEZNQCLSA-N 246.310 2.047 30 1 BEEF C[n+]1ccc(/C=N/c2nc3ccccc3[nH]2)cc1 29313620 OEDLWBYTJDWCJC-UHFFFAOYSA-O 237.286 2.138 30 1 BEEF C=C(C)c1ccccc1O[C@@H](C)C1=NCCN1 73313028 HVCWUSZDSFHZDW-NSHDSACASA-N 230.311 2.489 30 1 BEEF CC#Cc1ccc(/C=C/C(=O)OC)s1 238753539 XXSPOWNRZKCIRF-BQYQJAHWSA-N 206.266 2.306 30 1 BEEF CC(C)[C@@H]1CCC(=O)C2=C1C(=O)[C@](C)(O)CC2 2356735463 BAUKKDGLVWSLSP-LKFCYVNXSA-N 236.311 2.032 30 1 BEEF CC(C)NC(=S)N/N=C/C=C/c1ccco1 29127455 JENJCIIUCZWXPC-PPRDQHCASA-N 237.328 2.151 30 1 BEEF NC[C@H]1C[C@@H]1c1ccccc1C#CCCCCO 40913333 HIXGWBZDILGYRT-ZBFHGGJFSA-N 243.350 2.263 30 1 BEEF N#Cc1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587247047 MFLPETDCJDWWTL-VHSXEESVSA-N 226.283 2.029 30 1 BEEF CSC(=S)NN=C(C)c1cccc(C)n1 254015260 FBWSJSWNFLLJJB-UHFFFAOYSA-N 239.369 2.352 30 3 BEEF CC(C)=CC(=O)c1cc(C(=O)O)ccc1O 14489182 KKTUVLDFZYQTIU-UHFFFAOYSA-N 220.224 2.239 30 1 BEEF C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1CC 299869721 VGRLHUXESUIKEO-GFCCVEGCSA-N 216.284 2.215 30 1 BEEF C[C@@H](c1ccccc1)N(CC#N)[C@@H]1CCC[C@H]1O 73372347 KJHGQMRPDVTOPD-NWANDNLSSA-N 244.338 2.487 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@]1(C)CCC=C(C)[C@H]21 85850555 QHXSQSZIANIGAX-XLFUENPSSA-N 248.322 2.211 30 1 BEEF CCOC(=O)/C=C1/C(=O)Sc2ccccc21 216548839 YFPJHXGDFMZMED-VQHVLOKHSA-N 234.276 2.265 30 1 BEEF C=C1C(=O)C=C[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 238764606 LTMYABZZYAQAJL-ACSNOGEASA-N 246.306 2.276 30 1 BEEF Cc1ccc(COC(=O)n2cc(C#N)cn2)cc1 299825601 DNZYKNAIYLILCI-UHFFFAOYSA-N 241.250 2.248 30 1 BEEF CC(=O)C1=C[C@]23OC(=O)[C@H](C)[C@@H]2CC[C@H](C)[C@@H]3C1 2356550494 VFLOLBPOQXTIRV-UZXQKNFXSA-N 248.322 2.500 30 1 BEEF C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@@H]3C=C12 2356759461 RTCBEIZCBZSCEH-TZQJONAQSA-N 246.306 2.132 30 1 BEEF C=C(C)[C@H](O)COc1ccc2ccc(=O)oc2c1 14443608 XCYOSEWDYYJJIX-GFCCVEGCSA-N 246.262 2.109 30 1 BEEF C[C@H](c1ccccc1)[C@@H](CS)C(=O)O 26972332 VELDHFUARGRFNV-PSASIEDQSA-N 210.298 2.421 30 1 BEEF C=C[C@@H](OC(C)=O)c1ccccc1OC(C)=O 28138000 VHPQXBWVICRDHD-GFCCVEGCSA-N 234.251 2.402 30 1 BEEF Cn1sc(Nc2ccccc2)c(C#N)c1=O 40764293 PSFNLRAKDVOACZ-UHFFFAOYSA-N 231.280 2.062 30 1 BEEF CC(C)Cc1ccc(/C(=N\O)C(=O)O)s1 13119667 LTIQCYGRJHYLTM-PKNBQFBNSA-N 227.285 2.210 30 1 BEEF CCNc1ncc(C#Cc2ccccc2)cn1 40977126 LFTCMJDRXYTUDH-UHFFFAOYSA-N 223.279 2.308 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C[C@H](C)C3=C[C@@H]12 85850055 DSTJGYCTYZXZNH-BUWBAVOPSA-N 246.306 2.420 30 1 BEEF endogenous,in-man C/C=C\C#CC#C/C=C/C=C\CCCO 205327978 GSSKPCSIHXCRCA-MUEMXHCKSA-N 200.281 2.454 30 1 BEEF C=CCCCCCC#CC#C[C@H](O)CC(C)=O 14502353 HSZSIOCCFYEOGS-HNNXBMFYSA-N 232.323 2.470 30 1 BEEF COc1ccc2c(c1)[C@@]1(C)CC[C@H](O2)[C@]12CO2 105364154 YARPTZLUZXARAZ-BFHYXJOUSA-N 232.279 2.277 30 1 BEEF CC[C@H](C)C(=O)C1=CO[C@H](C)[C@H](C)[C@H]1CO 2356323193 JWSNIEGSHCVGDM-UKKRHICBSA-N 226.316 2.149 30 1 BEEF C=CCCC[C@H]1CN(C(=O)CCC=C)C1=O 44362297 LKULZFCDUWZHGR-NSHDSACASA-N 221.300 2.294 30 1 BEEF C=C1[C@@H](O)C[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 85855383 NMUKFBVCUMTQOB-QTJJRWQNSA-N 248.322 2.067 30 1 BEEF in-man C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@]21C 254112456 DVCXNIHYLQWNNZ-QPWGVFISSA-N 248.322 2.355 30 1 BEEF C=CC[C@]1(C)C(=O)O[C@@H](C(C)(C)C)C[C@H]1O 2356573149 BGMGGJVWSQUKQA-BREBYQMCSA-N 226.316 2.291 30 1 BEEF C=C1c2ccccc2O[C@H](C(=O)OCC)[C@H]1OC 13816097 DRDPBPLANWLBOF-STQMWFEESA-N 248.278 2.039 30 3 BEEF C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21 13826580 GNOHLPXINNYCLR-TZMCWYRMSA-N 229.323 2.367 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1CC(=O)C(=C)[C@@H]12 257465618 KNQLJJDOGQIMMT-UVLXDEKHSA-N 244.290 2.196 30 1 BEEF C/C(=N\NC(N)=S)c1cccc2c1CCCC2 1857645028 WZYPVMFLRVORCV-OQLLNIDSSA-N 247.367 2.123 30 1 BEEF O/N=C(\NC1CCCCC1)c1cccnc1 72174691 UJSPLBLAFVBBDY-UHFFFAOYSA-N 219.288 2.140 30 1 BEEF C=C1CCC[C@@]2(C)[C@H]1C[C@@H]1C(=C)C(=O)O[C@@H]1[C@@H]2O 238743939 WICFVILDTXFJOU-MCZMQQNQSA-N 248.322 2.211 30 1 BEEF CC(C)(OCC(=O)O)[C@H]1CC=C(/C=N/O)CC1 26842127 XLMQLNXUIKWDIK-JLATVTFTSA-N 241.287 2.053 30 1 BEEF CC1=C2OC=Cc3ccc(C)c(c32)C(=O)C1=O 28376324 CBKDMURWCULGOS-UHFFFAOYSA-N 226.231 2.492 30 1 BEEF COC(=O)/C(C)=C\C(=O)c1c[nH]c2ccccc12 135760493 DOTJZAALWJYBRD-CLFYSBASSA-N 243.262 2.470 30 1 BEEF O=C1/C(=C/c2ccco2)Oc2cc(O)cc(O)c21 140449512 KANVAAWCTZUPII-WDZFZDKYSA-N 244.202 2.307 30 1 BEEF C/C=C/C#Cc1ccc(C#CCCO)s1 238746427 ASXSXWBTTYQRGL-NSCUHMNNSA-N 216.305 2.410 30 1 BEEF C=CCCCC=C(C(=O)O)[C@H](C)C(=O)O 2356871110 XXJJXRVXYCYMBK-QMMMGPOBSA-N 212.245 2.074 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)C[C@H](C)C3=C[C@@H]12 6199972 FZSKLHDEGWSLTB-WTNMTXSWSA-N 248.322 2.211 30 1 BEEF endogenous,in-man CCC#CCON=C1C[C@H]2CC[C@H](C1)N2C 100871598 PHSKCENHPVYLFV-CHWSQXEVSA-N 220.316 2.029 30 1 BEEF C#CCN(C)CC(=C)c1ccc(OC)cc1 299854158 VFPDCFDWSYWRHZ-UHFFFAOYSA-N 215.296 2.273 30 1 BEEF C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@]3(C)C[C@]12O 2356756289 OFQUBUYNLSCVRQ-WRESQXIRSA-N 248.322 2.356 30 1 BEEF N#CCc1ccc(OCCCc2c[nH]cn2)cc1 13813093 KYIKZKNHZQMKQJ-UHFFFAOYSA-N 241.294 2.487 30 1 BEEF C[C@@H]1OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1C 34062568 IPMPPKDUYIHUFS-SFYZADRCSA-N 228.247 2.218 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@H]3C[C@H]12 100037347 AGIQIKMGJVLKMA-WPLOAARJSA-N 248.322 2.500 30 1 BEEF N/N=C/Cc1ccc(C(F)(F)F)cc1 103206669 DLSDXEIVWRWPBC-MKMNVTDBSA-N 202.179 2.192 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@]23CO3)[C@H]2C(=C)CC[C@@H]12 257493109 NJBCAHFQVWKXSX-KBRXKUPHSA-N 246.306 2.229 30 1 BEEF biogenic C[C@@H]1[C@H]2C=C(O)C(=O)[C@@H](C2=O)[C@@H]1c1ccccc1 299815361 DVPJMMIMWMZLBX-HMHPOGMRSA-N 242.274 2.246 30 1 BEEF Cc1cc2n(c(=S)c1C#N)CCCC(=O)C2 103181365 PHNYRJYYSLDVHY-UHFFFAOYSA-N 232.308 2.303 30 1 BEEF COc1cc(O)cc(CC2=CC(=O)C[C@H](C)O2)c1 13397968 WMCPLZDBHVOXCJ-VIFPVBQESA-N 248.278 2.205 30 1 BEEF endogenous,in-man CC1=CC(=Nn2cccc2)C=C(C)C1=O 28759589 WHGZXJFSMUYJBQ-UHFFFAOYSA-N 200.241 2.168 30 1 BEEF C#CCNC(=O)/C(C)=C(\C)c1ccc(OC)cc1 169343285 GBXRCGSGRROTMO-VAWYXSNFSA-N 243.306 2.238 30 1 BEEF CCC[C@@H](O)C#CC#C[C@H](O)C1CCCCC1 473129738 IKPIOGXDZLDYAO-CABCVRRESA-N 234.339 2.095 30 1 BEEF O=C(NO)c1cc(O)ccc1Oc1ccccc1 45497964 BDWDBCBYQDZEOG-UHFFFAOYSA-N 245.234 2.304 30 1 BEEF C#CC1(OCN2C=CN(C)/C2=C/N=O)CCCC1 140607936 BVMNXTGNIRWBDK-BENRWUELSA-N 247.298 2.190 30 1 BEEF C/C=C/C#CC#C/C=C\C=C/CCCO 205327959 GSSKPCSIHXCRCA-LAFHTPKLSA-N 200.281 2.454 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=CC 1857624440 XMBYWWHLSMXSPA-RDNQHWPKSA-N 248.278 2.392 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1C[C@H]3O[C@@]3(C)[C@@H]12 238753292 MFXYIKGJSJSAJT-CSWWBCRBSA-N 246.306 2.228 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](O)[C@@H]12 85856495 ANSNHOYHRRPFIU-XJFOESAGSA-N 246.306 2.132 30 1 BEEF C=C(CC)N1CCn2c(=O)[nH]c3cccc(c32)C1 101673947 JITGNUKDBXHLIQ-UHFFFAOYSA-N 243.310 2.069 30 1 BEEF C=CCCCC=C(C(=O)O)[C@H](C)C(=O)OC 2356501785 MUHHFBJAEXVAPF-VIFPVBQESA-N 226.272 2.163 30 1 BEEF O=C(CCCCCc1ccccc1)NO 27845296 BZNHPIXPSQHLJC-UHFFFAOYSA-N 207.273 2.295 30 1 BEEF C=C1C(=O)C=C2[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 13585424 RVBPAMCSEVHKLO-LWZBDFBTSA-N 244.290 2.196 30 1 BEEF in-vivo C=CCc1cc(C(C)=O)c(O)cc1OCC#N 13650543 MQYCIQKBXUQCIZ-UHFFFAOYSA-N 231.251 2.226 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@]23C=CC(=O)[C@]13C 101850732 JQWAZWQLERJUJH-SOIKADOOSA-N 244.290 2.030 30 1 BEEF CC(=O)/C=C/C1=C(C)[C@H]2CC[C@@H](C)[C@@H]2[C@H](O)O1 238744276 SSFLZIBVARYADM-PJGMALRUSA-N 236.311 2.417 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1C=CC(=O)[C@]12C 5757554 XSWAZIGOOCZRGU-YVLXSGLVSA-N 244.290 2.340 30 1 BEEF C[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)NO 13649061 JHEGDBXEWZGMDP-UPONEAKYSA-N 248.307 2.251 30 1 BEEF N#CCCSC(=S)NCc1cccnc1 72317589 HXMKOVYPURRTNI-UHFFFAOYSA-N 237.353 2.103 30 1 BEEF C#CCCCON=C1C[C@H]2CC[C@H](C1)N2C 101271097 FDFCRHRWOPCEHH-CHWSQXEVSA-N 220.316 2.029 30 1 BEEF C=C(CN(C)C)c1nc2cc3cn[nH]c3cc2[nH]1 587190831 OXQSUMVLIZMWIL-UHFFFAOYSA-N 241.298 2.014 30 1 BEEF C=C(C)[C@@H]1CC[C@@]2(C)C(=C)[C@H](CO)[C@H]1[C@@H]2CO 2356679100 GDBDPEOKHHMPFY-YTFOTSKYSA-N 236.355 2.382 30 1 BEEF Cc1cc2c(cc1O)[C@](C)(O)[C@@H]1O[C@H]1[C@H]2C(C)C 2356736977 GGTIEBALGLTQQF-XQLPTFJDSA-N 248.322 2.429 30 1 BEEF C=C(C)[C@@H]1Oc2ccc([C@H](C)O)cc2[C@H]1O 2356446273 DGYNFTPATSGSKV-CKLFPEKLSA-N 220.268 2.110 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C[C@@H]12)[C@@H](C)CC[C@H]3O 85851481 FRNIMDDQCZHAFA-UHDKCUFZSA-N 248.322 2.211 30 1 BEEF in-man C[C@]12CCC(=O)C1=CC(=O)O[C@H]2c1ccoc1 2356689679 SSNKDVXNYAGKDG-STQMWFEESA-N 232.235 2.173 30 1 BEEF COC1=CC(=O)O[C@@H](c2ccc(C#N)cc2)C1 199228187 SJACSKYTRMVTCA-GFCCVEGCSA-N 229.235 2.077 30 3 BEEF CC/C(=N\NC(=S)NC)c1ccc(C)cc1 7943901 BAKWTQLOQCYLRX-SDNWHVSQSA-N 235.356 2.203 30 1 BEEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1O 13385115 RTRVCYIIGONVTB-STQMWFEESA-N 248.278 2.268 30 1 BEEF biogenic CCCCCCCCOC(=O)CCC(=O)CN 64528350 IQAUDAWJSWAYED-UHFFFAOYSA-N 243.347 2.198 30 1 BEEF N#Cc1ccc(-c2cccc3ncnn23)c(F)c1 1236530402 KIMDFRBRYJBQCN-UHFFFAOYSA-N 238.225 2.407 30 1 BEEF C[C@@H]1C(=O)C[C@@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@@]12C 2356405430 SWDVSGDRGHLMOB-PISXGGPESA-N 246.306 2.096 30 1 BEEF CC1(C)C=C2C(=O)c3cnccc3[C@](C)(O)[C@H]2C1 2356747850 CFVNKPARLTWYBL-WFASDCNBSA-N 243.306 2.458 30 1 BEEF C=C[C@@H](C1=CC(=O)C=CC1=O)c1ccc(O)cc1 8214928 UANJXPQIKSWBEQ-CYBMUJFWSA-N 240.258 2.296 30 1 BEEF biogenic COC(=O)C1=CCC[C@@H]2CC(C(C)=O)=C[C@H]12 40753196 XDSHPWKVJIQSAP-SKDRFNHKSA-N 220.268 2.031 30 1 BEEF COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O 101053510 VBKDALTZEUBYTQ-PGACXJNKSA-N 234.251 2.445 30 1 BEEF C[C@@H]1C(=O)C[C@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@]12C 2356405431 SWDVSGDRGHLMOB-VGZKNDNBSA-N 246.306 2.096 30 1 BEEF C=C(C)[C@@H]1CCC2=C(C1)[C@@H](C)[C@@H](O)[C@@H](O)C2 100778879 XSCYYIVXGBKTOC-XYHOJCAOSA-N 222.328 2.421 30 1 BEEF endogenous,in-man O=C1C(=O)c2ccccc2C(O)=C1C1CC1 102198308 RDOFQKAWWSLZNT-UHFFFAOYSA-N 214.220 2.131 30 1 BEEF C#CC[C@H](CCC)OCN1C=CN(C)/C1=C/N=O 140604167 WXAQWLKLTGJRKY-YGYTWAPGSA-N 249.314 2.436 30 1 BEEF CN1NC=C/C1=C1/C=C(Cl)C=C(Cl)C1=O 100434898 RCYGLVFANSREHU-VQHVLOKHSA-N 243.093 2.032 30 3 BEEF C=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)C 14449965 NDVJSXSKANWNDO-VNHYZAJKSA-N 248.322 2.379 30 1 BEEF C=C(CSCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O 95591744 NGTKTKUQVWZEJL-YNEHKIRRSA-N 242.384 2.374 30 1 BEEF CC(C)[C@@H]1CCC(=O)C2=C1C(=O)[C@@](C)(O)CC2 2356735464 BAUKKDGLVWSLSP-XPTSAGLGSA-N 236.311 2.032 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccncc2)n1 26292343 CJQGAAXUSHEQQF-MFOYZWKCSA-N 244.298 2.199 30 1 BEEF C=C(CN(C)C)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587190768 NOZCBKSIVMXCOQ-UHFFFAOYSA-N 246.270 2.046 30 1 BEEF C=C(CN(C)C)c1nc2ccc(C)cc2[nH]1 587191447 UWUAWZZOFQWKCU-UHFFFAOYSA-N 215.300 2.446 30 1 BEEF Cc1ccnc2c1C(=O)C1=C(OC(C)(C)C1)C2=O 1857632168 GPKCLZPNAMVHBE-UHFFFAOYSA-N 243.262 2.222 30 1 BEEF C=C(CNNC(C)C)c1ccc(F)cc1 19172474 ZJDCLXVLAISLQT-UHFFFAOYSA-N 208.280 2.342 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@@]1(C)[C@@H]1CCC(=C)[C@H]21 34218652 JFFHVIUZNPTGGR-WJLGXSQGSA-N 246.306 2.228 30 1 BEEF Cc1cccc(O)c1C(=O)C1=CCN2CCC[C@@H]12 49089354 ASMSNIHFROSTMQ-LBPRGKRZSA-N 243.306 2.288 30 1 BEEF C#C[C@@H](O/C=C/C(=O)OC)c1ccccc1 49784672 KTQQHSHQUAMJQV-BZYZDCJZSA-N 216.236 2.064 30 1 BEEF C=C(C)[C@@H]1CCC2=C(C1)[C@@H](C)[C@H](O)[C@@H](O)C2 100778882 XSCYYIVXGBKTOC-JYILRKAJSA-N 222.328 2.421 30 1 BEEF endogenous,in-man N#C[C@H](c1ccncc1)[C@@H](SCCO)C1CC1 1772582433 LVJYNIOJMSZKBT-OLZOCXBDSA-N 248.351 2.193 30 1 BEEF C#CCN(C)CC(=C)c1cccc(OC)c1 299844768 ZCMBQUMIFIGWHK-UHFFFAOYSA-N 215.296 2.273 30 1 BEEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@@H](CO)CC[C@H]12 238752913 VCHKRZITNMQSPZ-DHGKCCLASA-N 248.322 2.069 30 1 BEEF CC1=CC(=O)[C@H]([C@@H](C)c2ccc(C)c(O)c2)[C@H]1O 2356464635 QLWWHKBNZGCCJP-LKTVYLICSA-N 246.306 2.310 30 1 BEEF O/N=C(\c1ccccc1)N1CCCCC1 6514103 UVXXXESJTHCKLS-OUKQBFOZSA-N 204.273 2.308 30 1 BEEF C[N+]1(C)CCCC[C@H]1/C=C1\CCCC1=O 13554141 OOJLYSYRYPHNOI-IIANPFDCSA-N 208.325 2.295 30 1 BEEF C=CCCSc1ncnc2c1cnn2CC#N 28895015 HHXLOZYANSNFPM-UHFFFAOYSA-N 245.311 2.018 30 1 BEEF CN1CCc2cc(C#Cc3ccccc3)cnc21 66098327 RTSSGJFEKPAXIB-UHFFFAOYSA-N 234.302 2.474 30 1 BEEF N/C(=N/[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C[C@H]2CC[C@H]1C2 261081845 BUMBJLLNFQQQKG-SNIKSBKOSA-N 247.386 2.268 30 1 BEEF N#Cc1cc(Cl)c2[nH]c([C@H](N)C3CC3)nc2c1 587255700 NSNBLONEXLCKLE-SNVBAGLBSA-N 246.701 2.498 30 1 BEEF CC#CC#CC=CC=CC=C[C@@H](O)CC 2356602943 QWNVJEWONPARKL-AWEZNQCLSA-N 200.281 2.453 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(CO)[C@@H]3C[C@@H]12 14452315 XTXMCNZHWZDAGN-XPCVCDNBSA-N 248.322 2.213 30 1 BEEF Cc1ccc(C)c(C#Cc2nncc(C)n2)c1 28701690 KPRWMFBUBORXIR-UHFFFAOYSA-N 223.279 2.197 30 1 BEEF C=CCn1cc(COc2ccccc2)nn1 29127821 WQFJAMCVQCCRAY-UHFFFAOYSA-N 215.256 2.043 30 1 BEEF CN1C[C@@H]2C=C(c3cnccc3C#N)C[C@@H](C2)C1 169295002 VSQMVWXIXKDVEZ-NWDGAFQWSA-N 239.322 2.308 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@@H]3C[C@H]12 238747689 OVIILQQKQPCQTF-VVSAWPALSA-N 248.322 2.211 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(=C)[C@@H](O)C[C@@H]12 238774359 DOTNUPYMOWSLMW-QSGKYAHDSA-N 248.322 2.067 30 1 BEEF CCCCCCCC(=O)SC[C@H](N)C(=O)O 584879861 VPHGZJNWNJRHQO-VIFPVBQESA-N 247.360 2.019 30 1 BEEF in-vitro C=C(C)[C@H](C=CC(C)(C)O)COC(C)=O 2356550846 VJCYZSSRCAPSRC-LLVKDONJSA-N 212.289 2.069 30 1 BEEF Cc1ccc(C)n1N=C1C=CC(=O)C=C1 28759530 ANAVYQBDGATMMH-UHFFFAOYSA-N 200.241 2.004 30 1 BEEF N#Cc1cccc2nc(CCOCC3CC3)[nH]c12 587783218 IMYDKIOFLUXWKH-UHFFFAOYSA-N 241.294 2.404 30 1 BEEF COC(=O)[C@@H](CC(C)C)/N=C/c1ccc(O)cc1 26488013 XNMSFJDFYBQWHU-GULXKOIASA-N 249.310 2.399 30 1 BEEF CCCCC[C@@H](O)C#CC#C[C@H](O)CCC 212295596 ZZOHMGZPPNVZIF-ZIAGYGMSSA-N 222.328 2.095 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)C[C@H](C)C3=C[C@H]12 257422102 FZSKLHDEGWSLTB-XHNSQYHFSA-N 248.322 2.211 30 1 BEEF endogenous,in-man N#C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccccc12 653915608 CEYYUSRMTXYKIV-KVQFHVITSA-N 236.274 2.222 30 1 BEEF CC(=O)C(Br)=CBr 2356465722 FHRKNQJXHSDMGJ-UHFFFAOYSA-N 227.883 2.207 30 1 BEEF C=C(C)[C@@H]1CC[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)[C@H]2C1 2356624083 QTFZRUASAXCHRP-BPKMXRTBSA-N 224.344 2.357 30 1 BEEF C=C1CC[C@H](C(C)C)C(=O)C[C@@H](O)CC[C@H]1O 2356794104 HSTUJTMDFYTISV-YNEHKIRRSA-N 240.343 2.070 30 1 BEEF Cc1nc2c(cc1C#N)C(=O)c1ccccc1-2 481765 VNUHTNOZVNGJIU-UHFFFAOYSA-N 220.231 2.473 30 3 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CCC(=O)[C@@]3(C)C[C@H]12 238738823 DCKYPAZZUYXYTC-BLYSDKNSSA-N 248.322 2.500 30 1 BEEF CCCCCCCCCC=C[C@H](O)[C@H](N)CO 2356720263 VDRZDTXJMRRVMF-KGLIPLIRSA-N 243.391 2.364 30 1 BEEF CC1=CC[C@@H]2[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@]1(C)O[C@H]21 1857567931 ULYFCIJIFPHWON-IEUCSNRFSA-N 248.322 2.308 30 1 BEEF CC#CC#CC#CC=CCC[C@@H](O)CC 2356534578 FQCGENNZXNYXIL-AWEZNQCLSA-N 200.281 2.124 30 1 BEEF C=CC[C@]1(C)C(=O)O[C@@H](C(C)(C)C)C[C@@H]1O 2356573150 BGMGGJVWSQUKQA-CWSCBRNRSA-N 226.316 2.291 30 1 BEEF N#Cc1ccc(C(=O)/C=C(\N)C(F)(F)F)cc1 103208041 SSLBNNYGLVCOJK-YHYXMXQVSA-N 240.184 2.146 30 1 BEEF CC1=C2C=C(C(C)(C)O)C(=O)C[C@@]2(C)CCC1=O 238762637 MJSMRMKXUGPFBQ-OAHLLOKOSA-N 248.322 2.342 30 1 BEEF CC[C@H](C)C(=O)C1=CO[C@H](C)[C@@H](C)[C@@H]1CO 2356323194 JWSNIEGSHCVGDM-ZDCRXTMVSA-N 226.316 2.149 30 1 BEEF C=C1C(=O)OC[C@@H]1COC(=O)CCCC(C)C 5962566 MATCXQMBPPFUJB-NSHDSACASA-N 240.299 2.085 30 1 BEEF biogenic,in-vitro Cc1nc(N)c(C#N)c(-c2ccco2)c1C 22134149 YXWQMIRIVIGARE-UHFFFAOYSA-N 213.240 2.412 30 1 BEEF COC1=CC(=O)C(c2ccc(C)cc2)=CC1=O 136983436 AEQQBVFGTAAZHD-UHFFFAOYSA-N 228.247 2.061 30 1 BEEF C=C(C)[C@@H]1Cc2c(c3ccccc3n(C)c2=O)O1 5158360 DXOQSCPOXTUANK-ZDUSSCGKSA-N 241.290 2.418 30 1 BEEF biogenic,in-vitro CCC/C=C1\NC(=O)[C@@H](c2ccccc2)C1=O 101502136 VVUJUFPWIRXLQG-MMRAYRKESA-N 229.279 2.153 30 1 BEEF N=C(N)NN=C1C=Cc2cccc3cccc1c23 299807382 BXYHEMRAMXVSJC-UHFFFAOYSA-N 236.278 2.054 30 1 BEEF C=CC(C)(C)c1nc2ccc(C(=N)N)cc2[nH]1 587954293 NNEIJVMFQNNGFW-UHFFFAOYSA-N 228.299 2.311 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@](C)(O)[C@H]3C[C@@H]12 2356746876 XRMJVTYQUFNCJQ-BJBDOTISSA-N 248.322 2.211 30 1 BEEF CC(=O)O[C@@H]1[C@H](C(C)C)CC[C@]2(C)O[C@H]12 15169376 SSOQZEPUQWJEIF-QCNOEVLYSA-N 212.289 2.142 30 1 BEEF CCCOC1=CC(=O)c2c(O)cccc2C1=O 238767659 KZSKVPAVMVUJQM-UHFFFAOYSA-N 232.235 2.082 30 1 BEEF C=C1CCC[C@@]2(C)C[C@@H]3OC(=O)[C@]4(CO4)[C@@H]3C[C@H]12 1857644793 MCEDHVOIFUYCBJ-MUGBGTHKSA-N 248.322 2.453 30 1 BEEF CC#Cc1nc2c(Br)ccnc2[nH]1 587952857 DKUPIPJYWPPFLM-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF C[C@H]1CC[C@H]2[C@H](OC(=O)[C@@H]2C)[C@]2(C)C(=O)C=C[C@H]12 17060632 DVCXNIHYLQWNNZ-JNMKMZOPSA-N 248.322 2.355 30 1 BEEF C=C[C@@](C)(CCC(=O)C(=C)C)OC(C)=O 205762203 UGSCGYILWYOHQT-LBPRGKRZSA-N 210.273 2.420 30 1 BEEF C#CCNCCCCCC(=O)Nc1ccccc1 13609336 UBTRJUAZLJACKN-UHFFFAOYSA-N 244.338 2.408 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@H]1CCC(=O)[C@]12C 238748261 HPJYKMSFRBJOSW-WJNANMDESA-N 248.322 2.500 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@@H]12 6481618 UQNONRHPSCIIJO-BBPWNKPXSA-N 246.306 2.420 30 1 BEEF CC#CC#CCCC=CC(=O)NCC(C)C 2356460529 ZERNNWQXDADXOF-UHFFFAOYSA-N 217.312 2.122 30 1 BEEF C=C[C@@]1(C)CC[C@H](C(C)(C)OC(=N)O)O1 2356457970 FMWFOHCSIFNDTM-KCJUWKMLSA-N 213.277 2.398 30 1 BEEF C=C[C@]1(CC)/C(=N\O)C(CC)(CC)C(=O)N1O 17196175 IRSVLDUDCDYSRS-VWLVURMCSA-N 240.303 2.189 30 1 BEEF Cc1csc(C#Cc2cccnc2)n1 95602110 ZTOHOXCKSPKZEM-UHFFFAOYSA-N 200.266 2.246 30 1 BEEF CCC#CCON=C1C[C@@H]2CC[C@@H](C1)N2C 100871594 PHSKCENHPVYLFV-STQMWFEESA-N 220.316 2.029 30 1 BEEF O=C1C=CC(=C2Nc3cc(O)ccc3O2)C=C1 137975098 YTIGNSMQLOIUBU-UHFFFAOYSA-N 227.219 2.103 30 1 BEEF in-vivo Nc1cc2nsnc2cc1C#CC1CC1 1857754585 GAOPKHMHBSGDCB-UHFFFAOYSA-N 215.281 2.035 30 1 BEEF C=C1[C@@H]2[C@@H](OC)[C@H]3[C@@H](CCC[C@]13C)[C@H]2CO 2356693184 AIJNIJKGHUVIFA-XADZXUCXSA-N 222.328 2.232 30 1 BEEF O=C(O/N=C/c1ccco1)c1ccccc1 35822796 IPSQPHJQYANXBN-UKTHLTGXSA-N 215.208 2.471 30 1 BEEF CCc1nccn1-c1ccc(NN=C(C)C)nn1 27709486 JACDMTQGDOGNFY-UHFFFAOYSA-N 244.302 2.032 30 1 BEEF CN(C)c1ccc(/C=[N+](/[O-])C(C)(C)C)cc1 102262196 FRAVSLIDIFEIAM-XNTDXEJSSA-N 220.316 2.480 30 1 BEEF N#Cc1cccc(-n2cnc(-c3cccnc3)n2)c1 103224486 MRNKPGUPJDWZTG-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF CC[C@H](O)C#CC#CC=C=CCCCCC(=O)O 14502328 YZCDHRPWTDTXRF-NQDLBHEBSA-N 246.306 2.120 30 1 BEEF O=C(NO)c1ccc(CNC2CCCCC2)cc1 40915166 HUEHHDYODCIYJC-UHFFFAOYSA-N 248.326 2.228 30 1 BEEF C=C(C)n1c(=O)n(C(=O)CC)c2ccccc21 103207655 IRXZLLGOVVDNPE-UHFFFAOYSA-N 230.267 2.344 30 1 BEEF C=C[C@@](C)(CCCC(C)(C)O)OC(C)=O 238731692 SJKJFOIYJRYKII-LBPRGKRZSA-N 214.305 2.435 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CS)O2 587410788 PKAPJXFWNFCTDD-LBPRGKRZSA-N 237.324 2.231 30 1 BEEF COc1ccc(Cl)cc1C#CC1=CCOC1=O 587912988 SBPVCYIUICCXTI-UHFFFAOYSA-N 248.665 2.183 30 1 BEEF NC(=O)[C@]1(c2ccccc2)O[C@@H]1c1ccccc1 5488699 WMXYUOSHVXGIIN-UKRRQHHQSA-N 239.274 2.139 30 3 BEEF COC1=C(C)C(=O)/C(=C\C(C)(C)O)C1(C)C 14491471 LLRYHLCSOKOWBI-VQHVLOKHSA-N 224.300 2.213 30 1 BEEF C/C(=N/OCCO)c1ccc(Cl)s1 169332830 ZSEKLOFYKRNOPS-POHAHGRESA-N 219.693 2.134 30 1 BEEF CC(=O)CCC1=C(C)C[C@@H](O)C[C@]1(C)C=O 13333955 MNRULFGPFIQZKT-DGCLKSJQSA-N 224.300 2.032 30 1 BEEF biogenic CC[C@@H](C)[C@@H](C)/N=C(\NC#N)Nc1ccncc1 26576311 XQFFURSERZYVPP-GHMZBOCLSA-N 245.330 2.355 30 1 BEEF C=C[C@@H]1C[C@H]2C=CCO[P@](=O)(O1)O2 138859116 HEFHKSYPUAMSGC-OTPXZMOZSA-N 202.146 2.041 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(C)=C3[C@@H](O)[C@H]12 26492201 MMSYUBUZOOUQFA-BWFCBSELSA-N 248.322 2.211 30 1 BEEF C#CC#CCC/C=C\C=C/C(=O)NCC(C)C 45097273 PSAKYIJFKFCZFO-BASFJDSNSA-N 229.323 2.288 30 1 BEEF CC#C/C(=C/C=C1/C=CC(=O)O1)SC 238732120 VQJXZKMGAGIGRM-IQHOYWBLSA-N 206.266 2.254 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1C[C@H]3O[C@@]3(C)[C@@H]12 238749317 MFXYIKGJSJSAJT-GGZSWOCBSA-N 246.306 2.228 30 1 BEEF C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C=CC(=O)[C@]12C 238778131 DVCXNIHYLQWNNZ-VXYCNNLRSA-N 248.322 2.355 30 1 BEEF O=C(/C=C/c1cccc(C(F)(F)F)c1)NO 299872067 ZVIMSCZOBKKEIT-SNAWJCMRSA-N 231.173 2.224 30 1 BEEF Cn1c(C#N)ccc1-c1ccc(O)cc1[N+](=O)[O-] 1772625940 FZJIFCWNSZSYGZ-UHFFFAOYSA-N 243.222 2.178 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C 32296817 BJRMCDRHKBUSDR-YWDFAVMRSA-N 248.322 2.308 30 1 BEEF Cc1cccc(NN/C=C2\C=CC=CC2=O)c1 13122982 HORZRUIUNQEDSN-ZRDIBKRKSA-N 226.279 2.491 30 3 BEEF CCOc1cc(-c2cccc(C#N)c2)cnn1 13673527 SRSOXFDMBKXWTF-UHFFFAOYSA-N 225.251 2.414 30 1 BEEF C=C(C)c1ccccc1O[C@H](C)C1=NCCN1 73313031 HVCWUSZDSFHZDW-LLVKDONJSA-N 230.311 2.489 30 1 BEEF CC(=O)OC=C(C)[C@@H]1CC[C@H](C)[C@H]1C=O 2356483706 UEUJPLMGCWARDU-KPXOXKRLSA-N 210.273 2.315 30 1 BEEF C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2CC2=C1CCC2=O 238778178 IRCJNUBZIWFFLO-DUCCMJIMSA-N 234.295 2.254 30 1 BEEF biogenic N#Cc1cccc2nc(C3=COCC3)[nH]c12 586913904 UVZPZORMZDEEHV-UHFFFAOYSA-N 211.224 2.196 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1(C#N)CC1)O2 587387271 PNZORULCWZYCFJ-LBPRGKRZSA-N 242.278 2.215 30 1 BEEF CCCC=C(CC)C(=O)C[C@H](O)C(=O)CC 2356590162 FORDTPYVXPUZAX-ZDUSSCGKSA-N 226.316 2.422 30 1 BEEF CCOC(=O)c1cc2oc(C)cc2n1CC#N 1337880 HGCFGMJTBWYOIL-UHFFFAOYSA-N 232.239 2.243 30 1 BEEF CCOc1ccc(C(=O)C/C=N/OC)cc1 103160530 KGCUSWBNJOJFHW-UKTHLTGXSA-N 221.256 2.290 30 1 BEEF C=C1[C@H]2CC=C(C)[C@@H]2C[C@@H](C(=C)CO)C[C@H]1O 138603434 YTKQMOYTLFQVRL-APIJFGDWSA-N 234.339 2.444 30 1 BEEF COC(=O)/C=C\C#CC=C=C=C(C)SC 238766843 PPIGBNGNZIHMKM-SLZXIETISA-N 220.293 2.296 30 1 BEEF CC#Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587953923 WJJMRDSPVAEQOD-UHFFFAOYSA-N 240.241 2.259 30 1 BEEF C=CCC(C)(C)c1nc2cncnc2[nH]1 587954418 TVUDEERTHBZCPE-UHFFFAOYSA-N 202.261 2.207 30 1 BEEF C(=N/Nc1nncc2ccccc12)\C1CC1 653890281 NHBFJYLAFBASNC-NTUHNPAUSA-N 212.256 2.438 30 1 BEEF N/C(S)=N/[C@H](c1ccccc1)c1ccncc1 971569 IUCDFFIOUGAUCW-GFCCVEGCSA-N 243.335 2.416 30 3 BEEF Cc1ccc(C[C@H](CS)C(=O)O)cc1C 26946236 GGXRORDBMSLCRD-LLVKDONJSA-N 224.325 2.477 30 1 BEEF C=C(C#Cc1cc(Cl)ccc1OC)CN 587899179 VPKURVLEQBTVRK-UHFFFAOYSA-N 221.687 2.215 30 1 BEEF CCCCCCCCCNS(=O)(=O)O 116949890 YOXPELHHBZBLIC-UHFFFAOYSA-N 223.338 2.129 30 1 BEEF in-vitro C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)C1=CCC(=O)[C@]12C 238750910 ALDYHLYMNPPSIB-OMSPQPPYSA-N 246.306 2.420 30 1 BEEF C=C(C)[C@H](O)COc1ccc(CC=NO)cc1 299813559 RYDLTTLOGVZOMQ-CYBMUJFWSA-N 235.283 2.005 30 1 BEEF C=C1C[C@@H](O)CC(C)(C)[C@H]1C=CC1=CC(=O)OC1 2356717539 UIHDTNVVJIKGAY-OLZOCXBDSA-N 248.322 2.379 30 1 BEEF C=C(C)[C@H](/C=C/C(C)(C)O)COC(C)=O 14592364 VJCYZSSRCAPSRC-XUIVZRPNSA-N 212.289 2.069 30 1 BEEF C[C@]12C=CC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O 29483467 RXGAHAWBVXILPO-RFGFWPKPSA-N 218.296 2.239 30 1 BEEF C[C@@H]1C(=O)O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]21 40860590 FDXWIBXGNSYWLQ-GLBWXDBNSA-N 248.322 2.500 30 1 BEEF CC(C)[C@@](C)(O)c1nc2ccc(C#N)cc2[nH]1 586885416 BJXXDQFEPHRLCT-CYBMUJFWSA-N 229.283 2.298 30 1 BEEF Cn1c(C#N)ccc1-c1c(F)cc(O)cc1C#N 1772654965 QAYBNSYGFVJGIC-UHFFFAOYSA-N 241.225 2.280 30 1 BEEF CCC/C=N/n1c(S)nnc1-c1ccncc1 1857545433 HCTLRVUJMMGQHO-AWNIVKPZSA-N 247.327 2.263 30 1 BEEF C/N=C(/S)[C@@]1(c2cccnc2)CCCCC1=O 3795156 PYJPFPWAYOYUMI-CYBMUJFWSA-N 248.351 2.421 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@@H]3O[C@]3(C)[C@@H]12 85827215 QXJYIGSXUBOSID-CLPVKGIJSA-N 246.306 2.372 30 1 BEEF C[C@H]1[C@@H]2C=C(O)C(=O)[C@H](C2=O)[C@@H]1c1ccccc1 102960450 DVPJMMIMWMZLBX-JBSCMGISSA-N 242.274 2.246 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C(=O)C=C(C)[C@H]21 137364165 LNUVDNOMSJMTDJ-GHYVTOPFSA-N 244.290 2.196 30 1 BEEF C=CCc1cccc2nc([C@H]3CC[C@@H]3N)[nH]c12 587246337 GPFHRJBNKSTVOV-QWRGUYRKSA-N 227.311 2.496 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C(=C[C@@H]12)[C@H](C)CC[C@H]3O 14452582 FRNIMDDQCZHAFA-XMFWTFJOSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C#CCN(C)Cc1ccnc2c(O)cccc12 29041652 KFOAJSBPMTZFPO-UHFFFAOYSA-N 226.279 2.005 30 1 BEEF in-vivo C=C(C)[C@H](O)CC/C(C)=C\COC(C)=O 34415681 AJCBRFGINYAOCJ-MQGYJPLLSA-N 212.289 2.213 30 1 BEEF CC(=O)C1=C[C@@]23OC(=O)[C@H](C)[C@H]2CC[C@@H](C)[C@H]3C1 95099159 VFLOLBPOQXTIRV-NIXVVTAYSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro CC1=CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O 13373919 QXLSQEJYLGGONF-GAFUQQFSSA-N 246.306 2.420 30 1 BEEF biogenic CC(=NCCN(C)C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C 2356321932 HIWOBNTVCLBOHO-MFKMUULPSA-N 236.359 2.497 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O)C[C@@H](C)C3=C[C@@H]12 6175758 FZSKLHDEGWSLTB-LHQMJODFSA-N 248.322 2.211 30 1 BEEF in-man O=C(C[S+]1CCCC1)c1ccccc1 15780073 VMMIZNKPCLNGSS-UHFFFAOYSA-N 207.318 2.281 30 1 BEEF in-vitro C/C(=N/Cc1ccccc1)C1=C(O)OCC1=O 102889966 XMRIBWDATJJNIH-ZROIWOOFSA-N 231.251 2.016 30 1 BEEF CC#CC#CC#C/C=C\C=C/CCCOC(C)=O 238763027 CWMYRIMGSBQMJG-BASFJDSNSA-N 240.302 2.472 30 1 BEEF COC(CCc1ccccc1)=C1C(=O)C=CC1=O 43692924 DWSMWCYDEHSURI-UHFFFAOYSA-N 242.274 2.228 30 1 BEEF C[C@@H]1CCC[C@@H](C)N1N/C=C1/C=CC(=O)C(O)=C1 15952946 ZQUBWANHWVXQMW-ZQKHDVBCSA-N 248.326 2.219 30 3 BEEF O=[S@]1CCCC[C@]1(CS)c1cccnc1 13651024 BZOVSACDTHKALK-XHDPSFHLSA-N 241.381 2.139 30 1 BEEF COC(=O)/C(C)=C/C(=O)c1c[nH]c2ccccc12 14611154 DOTJZAALWJYBRD-VQHVLOKHSA-N 243.262 2.470 30 1 BEEF CO/N=C(\C)[C@H](C)CC#CCN1CCCC1 27884238 DNIPSGAKZOEDNA-VEOJIXDASA-N 222.332 2.134 30 1 BEEF CCC/C(=N\Nc1ccccc1)C(=O)O 215204287 MVVSKXXTZCEMEM-JLHYYAGUSA-N 206.245 2.339 30 1 BEEF C=CC#Cc1ccc(C#C/C=C/CO)s1 13380425 TXEUUTRGXQNIEN-GQCTYLIASA-N 214.289 2.186 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)CCCC(=C)[C@@]21O 238745017 NCECWMQYVUVUKL-PAPYEOQZSA-N 248.322 2.356 30 1 BEEF C=CCC(C)(C)c1nc2c(N)ccnc2[nH]1 587954178 HCIMDJCSVHFWSE-UHFFFAOYSA-N 216.288 2.394 30 1 BEEF O=C(CCNc1ccc(Cl)c(Cl)c1)NO 1857758727 RTHWSIGJWWQEPS-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF C=C[C@]1(C)CC[C@H]([C@@]2(C)CCC(=O)O2)O1 2356523811 GFLHAPBHGYXEGQ-YUSALJHKSA-N 210.273 2.206 30 1 BEEF C[C@@H]1CC=C2[C@@H]3C1=C[C@@H](O)[C@]3(C=O)CC2(C)C 2356613738 XDBPRDMNIFDILA-BXKLLYQPSA-N 232.323 2.485 30 1 BEEF C=C(C)[C@H]1Cc2c(C=O)cccc2C[C@@H]1O 238748638 TVHWZFSMYZPWDT-OCCSQVGLSA-N 216.280 2.151 30 1 BEEF COC1=CC(=O)c2cc(C(C)=O)c(C)cc2C1=O 2356648549 HNZKHMIYWGWCSA-UHFFFAOYSA-N 244.246 2.107 30 1 BEEF CC(=O)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 96908775 OQDPINWRWLARPI-UBHSHLNASA-N 236.311 2.032 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C 169642706 FBOYWVLRAOXKAS-DMLGPZFASA-N 236.355 2.357 30 1 BEEF C=CCCN1C[C@@H]2C[C@H](C1)C(=O)N1C=CCC[C@@H]21 263637957 QNUXFFUMUMONPT-MJBXVCDLSA-N 246.354 2.019 30 1 BEEF CC(C)C[C@H](O)C#CC#C[C@H](O)C1CCCCC1 473131807 PGQLZZINOYJSRO-CVEARBPZSA-N 248.366 2.341 30 1 BEEF C=CC[N+](C)(C)c1cccc(OC(C)=O)c1 13586872 QVOLLIZMUMRBBN-UHFFFAOYSA-N 220.292 2.365 30 1 BEEF COC[C@](C)(OC)[C@H]1CC=C(/C=N/O)CC1 28250661 BJAKBYPYWLHUQE-VKXYGBLQSA-N 227.304 2.224 30 1 BEEF in-vitro Cn1cnc2cc(C#Cc3ccccc3)cnc21 66079479 GOZOOQBAFUIOQS-UHFFFAOYSA-N 233.274 2.368 30 1 BEEF C/C(=N\CCc1ccccc1)C1=C(O)OCC1=O 101471080 HIDLSJBFGPDOJC-XNTDXEJSSA-N 245.278 2.059 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 238746366 DOTNUPYMOWSLMW-YNGKBFMNSA-N 248.322 2.067 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC(=O)C(=C)[C@@H]3C[C@H]12 523041719 FITPGRAMKBZDKC-NDPMZMCLSA-N 246.306 2.420 30 1 BEEF biogenic C[C@@H]1CC=C2[C@@H]3C1=C[C@H](O)[C@]3(C=O)CC2(C)C 2356613739 XDBPRDMNIFDILA-JVBMTESESA-N 232.323 2.485 30 1 BEEF CC/C(=N\N=C(\N)S)c1cccc(F)c1 13474212 TWPXQMDEDYHABH-UKTHLTGXSA-N 225.292 2.184 30 1 BEEF C#CCN/N=C/Cc1ccc(C(F)(F)F)cc1 40845088 ZDTLMGVOYBVFEY-RQZCQDPDSA-N 240.228 2.457 30 1 BEEF C=C[C@]1(C)CC[C@@H](O)[C@H]2C(=O)CCC[C@@H]21 66124102 JAIWPWXWIFEPPE-WKSBVSIWSA-N 208.301 2.319 30 1 BEEF N#Cc1ccc(S(=O)(=O)c2ccccc2)s1 1857582223 PVGILGHXJQEMJO-UHFFFAOYSA-N 249.316 2.453 30 1 BEEF C/C(NO)=C1/C=C(Cl)C=C(Cl)C1=O 100528473 ZLQIJNJGVJEVHH-GQCTYLIASA-N 220.055 2.067 30 3 BEEF C=CCc1cccc2nc(C[C@H](C)O)[nH]c12 586892487 RFEHQWNJNMSERO-VIFPVBQESA-N 216.284 2.215 30 1 BEEF C=CC(C)(C)c1nc2ccnc(O)c2[nH]1 587955941 WVZKNSKLDXUZMI-UHFFFAOYSA-N 203.245 2.127 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(CO)CCCC(C)=C3C[C@@H]12 2356611019 GNABOIBCDDJAMV-NJZAAPMLSA-N 248.322 2.357 30 1 BEEF NC(=O)[C@]1(c2ccccc2)O[C@H]1c1ccccc1 5490039 WMXYUOSHVXGIIN-DZGCQCFKSA-N 239.274 2.139 30 3 BEEF N#Cc1nc2cc(Cl)ccc2c(=O)s1 26394791 RXWCPWUGUSCVPL-UHFFFAOYSA-N 222.656 2.182 30 1 BEEF N#CC1C(=O)c2cc3ccccc3cc2C1=O 169331995 CSBUMVGPYTUDID-UHFFFAOYSA-N 221.215 2.359 30 1 BEEF C=C[C@H](C(=O)C(=C)C)C(C)(C)OC(C)=O 15121254 VPMVJFOMTNSSGR-SNVBAGLBSA-N 210.273 2.276 30 1 BEEF endogenous,in-man C=CCN1C=C(C(=O)c2ccccc2)C(=O)CC1 61942772 UVKVPXQPBOCKTL-UHFFFAOYSA-N 241.290 2.214 30 3 BEEF CCC[C@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C 2356402786 QKLQQLIQCZVCLR-BXKDBHETSA-N 208.257 2.008 30 1 BEEF [N-]=[N+]=Nc1ccc(/C(N)=N/CCCC(=O)O)cc1 26498464 QBTIQJBWUVTGLY-UHFFFAOYSA-N 247.258 2.199 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC(=O)[C@@H](C)[C@@H]12 82052217 PVRPBMBRMSXIHM-QXJJFIIZSA-N 246.306 2.276 30 1 BEEF CN1CCC/C1=N\C(=O)Nc1cccc(F)c1 95803655 NZXIWVYOGLYGKD-RVDMUPIBSA-N 235.262 2.482 30 1 BEEF N#C[C@@H](c1ccncc1)[C@@H](SCCO)C1CC1 1772582435 LVJYNIOJMSZKBT-STQMWFEESA-N 248.351 2.193 30 1 BEEF C=C(C)[C@@]12C[C@@]3(CO1)C(=CC2=O)CC[C@@H](O)[C@@H]3C 2356719024 MWUGOQTWDLZTTB-MMMKDXCPSA-N 248.322 2.008 30 1 BEEF COC[C@@H](C)/N=C\C1=C(O)CC(C)(C)CC1=O 6530782 FHECNLNBOJVOJY-UGHKADQRSA-N 239.315 2.293 30 1 BEEF C=C1CC[C@H]2[C@@H]1CC1=C(C)C(=O)OC1=C[C@@]2(C)O 238768209 JMOYGQYPTBDGQO-IFUGULHKSA-N 246.306 2.481 30 1 BEEF CCCCCC/C=C\CCC[C@@H](O)[C@H](N)CO 42850960 GAPOVTCESQJLFA-JUBSNLHESA-N 243.391 2.364 30 1 BEEF N#Cc1cccc2nc(Cc3cccnc3N)[nH]c12 587253275 FLNPTJXIYFUUQY-UHFFFAOYSA-N 249.277 2.003 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)C[C@@H]12 14620110 OSSDUQKWVVZIGP-SRHVSQOSSA-N 246.306 2.276 30 1 BEEF C=C1C(=O)Oc2cc(OC)cc(OC)c2[C@@H]1C 84704928 QWOOQKARHSUWED-SSDOTTSWSA-N 234.251 2.283 30 1 BEEF CN1C[C@@H]2CC(c3cncc(C#N)c3)=C[C@@H](C2)C1 95578567 SMBPQHQVCQWZFD-NEPJUHHUSA-N 239.322 2.308 30 1 BEEF C=CC[C@@H]1CC(C)(C)C=C(C(=O)OC)C1=O 1772606036 LVHFSJYGKLGEQA-SECBINFHSA-N 222.284 2.277 30 1 BEEF C=C[C@@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@H](C)C2 2356406279 SBVXFBLZBDSLKP-UYUMYWFVSA-N 244.338 2.346 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C=CC(=C)[C@@]12O 14454061 FRVKBFCCNPHLBB-CORIIIEPSA-N 244.290 2.052 30 1 BEEF C=CCCCCCC#CC#C[C@@H](O)CC(C)=O 14502355 HSZSIOCCFYEOGS-OAHLLOKOSA-N 232.323 2.470 30 1 BEEF C[C@H]1C(=O)O[C@@H]2C3=CC(=O)C=C[C@]3(C)CC[C@H]21 238751516 TUFPZQHDPZYIEX-LXTJZINMSA-N 232.279 2.030 30 1 BEEF CN(C)C[C@H]1C[C@H]1c1n[nH]c2ccc(C#N)cc12 28960008 LJOGQAFQXBMQQW-GHMZBOCLSA-N 240.310 2.100 30 1 BEEF C=CCOc1ccc(F)cc1[C@@H]1C[C@H]1CN 299853119 FZUHWKBXUCCYPI-GXSJLCMTSA-N 221.275 2.453 30 1 BEEF C/C=C/[C@@]1(C)/C(=N\O)[C@](C)(CCC)C(=O)N1O 5614416 DJKXSIULBUPHMY-PKXVKJEJSA-N 240.303 2.189 30 1 BEEF C=C1CC[C@H]2C(C)=C[C@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12 238758932 FUMMNGFQBWVFPC-PMMQCXHCSA-N 248.322 2.067 30 1 BEEF C=CC[C@@H](C=C)[N+]1(CC(=O)OC)CCCCC1 5008226 KKLLLQLJMDZNJY-CYBMUJFWSA-N 238.351 2.291 30 3 BEEF C[N+]1(C)CCCC[C@@H]1/C=C1\CCCC1=O 13554140 OOJLYSYRYPHNOI-HCRIHEDKSA-N 208.325 2.295 30 1 BEEF Cc1oc2ccccc2c1C(=O)NCCS 64746495 MMIVKJYKVVAJCP-UHFFFAOYSA-N 235.308 2.401 30 1 BEEF in-vitro CCCCCCC1=C(O)C(=O)C=C(O)C1=O 169336113 WHPRJGWBPKEYNT-UHFFFAOYSA-N 224.256 2.363 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@@H](C)[C@@H]3C[C@H]12 238746577 WFHQPKSRGIPWQY-NUKPBIBLSA-N 246.306 2.276 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@H]3C[C@@H]13)OC(=O)[C@@H]2C 525914822 HXALQVCJTOMNGA-QZSZDOJTSA-N 248.322 2.067 30 1 BEEF biogenic Cc1cc(Cl)ccc1/C=C/C(=O)NO 14980462 UWFUNUDRGMZSCC-HWKANZROSA-N 211.648 2.167 30 1 BEEF O=C(O)[C@@H](Cc1ccccc1)SCCS 27647455 BGFAVYMVEFXEGQ-SNVBAGLBSA-N 242.365 2.345 30 1 BEEF CC#C/C(=C\C=C1\C=CC(=O)O1)SC 238740364 VQJXZKMGAGIGRM-UXINQVNVSA-N 206.266 2.254 30 1 BEEF C[C@@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H]([C@@H](O)C[C@H]2C)C1(C)C 2356801612 QSFFRZSIPNECKW-AZWAVXBRSA-N 234.339 2.421 30 1 BEEF C=C1C(=O)O[C@H]2C=C(C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 28537867 APMKESKZWHNIDJ-IHWVXMPCSA-N 248.322 2.211 30 1 BEEF C=C1CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13 39171485 IHNQLMCCCKLVTL-UVGOUCATSA-N 248.322 2.452 30 1 BEEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@H]3[C@H]2OC 2356693183 AIJNIJKGHUVIFA-IIEFLBBWSA-N 222.328 2.232 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C=CC(=O)[C@]12C 5757551 XSWAZIGOOCZRGU-XEGUGMAKSA-N 244.290 2.340 30 1 BEEF CCS/C(N)=N/c1ccc(C(=O)O)cc1 13762677 VUQBYLKYCWWTRS-UHFFFAOYSA-N 224.285 2.084 30 1 BEEF O=C(O)/C=C/C#CCCCCCCCC(=O)O 206293818 UXNRQWGDQOCUDJ-PKNBQFBNSA-N 238.283 2.446 30 1 BEEF C=CC[C@@](C)(N)c1nc2cccc([N+](=O)[O-])c2[nH]1 587257776 MJMQDWVXGZOOGN-GFCCVEGCSA-N 246.270 2.221 30 1 BEEF Cc1cc(C)c(C(=O)/C=C(\O)C(=O)O)cc1C 1857747992 RMDDPLRXPYVMLD-SDQBBNPISA-N 234.251 2.321 30 1 BEEF C[C@H]1CCC2=C(O1)c1ccccc1C(=O)C2=O 29124267 WZCUAEHRIJLYOA-QMMMGPOBSA-N 228.247 2.362 30 1 BEEF N#Cc1ccccc1-c1ccccc1CC(N)=O 1242716923 JAPKZWARYMGVJG-UHFFFAOYSA-N 236.274 2.253 30 1 BEEF CCOC(=O)c1csc(NN=C(C)C)n1 3921220 PDLFTEDQCBGQJQ-UHFFFAOYSA-N 227.289 2.128 30 1 BEEF CO/N=C1/C=C(C#Cc2ccccn2)CC[C@@H]1F 95556055 JHAYBUSYQMATNA-FSLWVPIDSA-N 244.269 2.494 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cnn(C)c1 587909595 VQBFAAWKQUWTNA-UHFFFAOYSA-N 246.697 2.482 30 1 BEEF O=C(O)CCc1ccc(C#CC2CC2)cc1 653737765 WEGPJGJPTRKDTR-UHFFFAOYSA-N 214.264 2.465 30 1 BEEF COc1cc2c(cc1OC)C(=O)C(C)=CC2=O 73159018 OBUBPDVUFFFDOK-UHFFFAOYSA-N 232.235 2.029 30 1 BEEF CC(C)=C[C@@H](O)C1=CC(=O)c2ccccc2C1=O 95588886 JZLVNEDLVOLLHB-CYBMUJFWSA-N 242.274 2.319 30 1 BEEF C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@H]2C1=CC(=O)[C@@H]2C 238769355 UEEDNJLGWKEDFS-LLFKQULJSA-N 248.322 2.355 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(C)[C@@]3(O)C[C@H]12 2356779558 AJJJWHWLQMMCLC-UXOAXIEHSA-N 248.322 2.356 30 1 BEEF C=C1[C@H](O)C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@@H]12 14453941 NMUKFBVCUMTQOB-DHRKEOQWSA-N 248.322 2.067 30 1 BEEF endogenous,in-man C=C1[C@@H](O)C[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C 238748496 JQLYGAPDKUSNQK-BBWHYJIMSA-N 236.355 2.357 30 1 BEEF N#Cc1cc(-c2nc3cccnc3[nH]2)ccc1O 587187287 GFWGFUDMWLZABU-UHFFFAOYSA-N 236.234 2.202 30 1 BEEF C=CCO[S@](=O)OCC=CSCC=C 2356441244 LTVQYCROEGCVCY-AWEZNQCLSA-N 234.342 2.217 30 1 BEEF CC=CC=C(C)C(=O)N[C@H](C=O)[C@H](C)CC 2356728336 GQAGJBDOVWXYQZ-ZYHUDNBSSA-N 223.316 2.239 30 1 BEEF C/C=C\C(=O)C[C@@H]1CC[C@H](C)[C@@H](CCO)O1 254019007 SKIHOAMJMCTWBD-LXPQAKTCSA-N 226.316 2.088 30 1 BEEF CSC(C)=CC#CC=C1C=CC(=O)O1 2356605072 SAUCIODDYUECKP-UHFFFAOYSA-N 206.266 2.254 30 1 BEEF CCCC1=C(C[C@]2(C)O[C@@H]2C)COC1=O 2356718817 HGCDQKTVALTDFU-PELKAZGASA-N 210.273 2.207 30 1 BEEF C/C=C/C(=O)C[C@H]1CC[C@@H](C)[C@@H](CCO)O1 8682212 SKIHOAMJMCTWBD-JNEKQQBKSA-N 226.316 2.088 30 1 BEEF CCCC(=O)n1cc(C#N)c2cccnc21 1857769499 LMKFPDUBUBMREI-UHFFFAOYSA-N 213.240 2.348 30 1 BEEF C=C1C=C[C@H](C(C)C)CC(=O)[C@]2(CO2)[C@H]2O[C@H]2C1 2356375997 KVFSFBCTIZBPRK-NZBPQXDJSA-N 248.322 2.270 30 1 BEEF CCC[C@H]1O[C@]12OC(=O)C1=C2CCC=C1 2356723465 KCMYWLXPKCWVMT-ZYHUDNBSSA-N 206.241 2.085 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)O[C@]13CC=C(C)[C@H]23 238771974 UVJYAKBJSGRTHA-AMVBZWJASA-N 246.306 2.372 30 1 BEEF CC#CC#C/C=C\C=C\C=C/[C@H](O)CC 238787658 QWNVJEWONPARKL-ZEZZNSMTSA-N 200.281 2.453 30 1 BEEF COc1cc2c3c(c1)O[C@@](C)(CC#N)[C@@H](C2)C3=O 587428766 QQEHEDVATVHCHZ-HZMBPMFUSA-N 243.262 2.115 30 1 BEEF C/C=C/c1[nH]c2c(C#N)cnn2c(=O)c1C(C)C 1857557876 WOSBSWHUUKBRPZ-SNAWJCMRSA-N 242.282 2.051 30 1 BEEF CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C 2356488360 JNXOQTZXOHWPCJ-HIEHBEHPSA-N 248.322 2.500 30 1 BEEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@H]2C)C1 85725361 GBUDXEBRIWMUIF-HWNAMQAFSA-N 208.301 2.319 30 1 BEEF in-man N#Cc1ccc(-c2c(F)ccc3ncnn23)cc1 1772627778 JFPRQLNDBOCDKC-UHFFFAOYSA-N 238.225 2.407 30 1 BEEF C=CCSC(=S)C[n+]1ccccc1 27707245 FIISTGYIHFVFCB-UHFFFAOYSA-N 210.347 2.221 30 1 BEEF C=C[C@H]1C[C@H]2C=CCCO[P@@](=O)(O2)O1 198500924 CASAIFONNIWXOE-ATEUNZGCSA-N 216.173 2.431 30 1 BEEF C/C=C\C#CC#C/C=C/C=C\COC(C)=O 238780974 LAKKNPPGGUDBTA-BMXVTVTISA-N 214.264 2.245 30 1 BEEF O=C1C=CC=C/C1=C(/S)N1CCCCC1 104033723 RDMGKIMFIWREPD-BENRWUELSA-N 221.325 2.309 30 3 BEEF C/C=C/C#CC#C/C=C/C(=O)N(C)CC(C)C 238770555 LUIKRQNIARYCMK-HDZHTHRUSA-N 229.323 2.240 30 1 BEEF CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 14619544 CTXCWPVELDJQRF-GWCFXTLKSA-N 244.290 2.484 30 1 BEEF biogenic,in-vitro C=CC#CC#C/C=C(\C#CC#CC)SC 238760654 UXKZYARBTQKFQT-BUHFOSPRSA-N 210.301 2.453 30 1 BEEF C[N+](C)(C)[C@H](CC1=CCc2ccccc21)C(=O)O 238768042 JAFXFMZCFHSMEJ-CQSZACIVSA-O 246.330 2.176 30 1 BEEF C1=C/C(=C2\C=CN(C3CC3)CC2)[S+]=C1 377500262 STQAFLQFDFMZMO-BENRWUELSA-N 204.318 2.077 30 1 BEEF CN(CCCC#N)[C@@H]1CCc2c(O)cccc2C1 28004569 JPGGIRXKQRFUGC-CYBMUJFWSA-N 244.338 2.485 30 1 BEEF COc1ccc(Cl)cc1C#Cc1cnc[nH]1 587913258 LVDKMOJXOVRXEP-UHFFFAOYSA-N 232.670 2.472 30 1 BEEF N#Cc1c[nH]c(-c2nc(-c3ccccc3)c[nH]2)n1 26977267 FXWGSHUOBJORNK-UHFFFAOYSA-N 235.250 2.338 30 1 BEEF CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C(=O)C=C1 32302853 CHUWSGRBMLBSSX-BILRFKGYSA-N 246.306 2.420 30 1 BEEF C(#Cc1cnc2c(c1)OCCN2)c1ccccc1 66080186 MXERUOIYGDQKKP-UHFFFAOYSA-N 236.274 2.286 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC#N)O2 587386127 IJDFKWLAUIOXMM-CYBMUJFWSA-N 230.267 2.215 30 1 BEEF C=C1C(=O)O[C@H]2[C@@H]3[C@H](C)C(=O)C[C@H]3[C@@H](C)CC[C@H]12 2356531473 ZXCDSBGZWKGYKZ-AFNZPBPRSA-N 248.322 2.355 30 1 BEEF CNc1ncc(C#Cc2ccc(C)cc2)cn1 40846444 IWHARCFZVAKCAJ-UHFFFAOYSA-N 223.279 2.227 30 1 BEEF CN(/N=C/c1cccc2ccccc12)C(N)=S 82158257 GMIIOFMRDOKWMH-OQLLNIDSSA-N 243.335 2.349 30 1 BEEF C=C1[C@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@H]1O 257494518 NMUKFBVCUMTQOB-XOKHJRTDSA-N 248.322 2.067 30 1 BEEF endogenous,in-man O=C1C=C2CCN(Cc3ccco3)C=C2C=C1O 1857653336 GKOGIVRFLBWMBF-UHFFFAOYSA-N 243.262 2.320 30 1 BEEF CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1COC 2356815626 CTUIHSUUROVKIG-JSGCOSHPSA-N 240.343 2.480 30 1 BEEF C#Cc1cc(C(=O)OC)cc(-c2ncco2)c1 1857756648 LGQIYRIWZLHAPY-UHFFFAOYSA-N 227.219 2.110 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](O)[C@@H](C)[C@H]21 2356730405 DNYGRDBARHAWAJ-NKTODWNOSA-N 248.322 2.067 30 1 BEEF CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCC[C@@H]21 26743692 FRPFDONKAHIRLY-WOPDTQHZSA-N 222.284 2.254 30 1 BEEF CO/N=C/c1coc2cc(C)c(C)cc2c1=O 26996195 GTNLWVZWSAMJOS-MKMNVTDBSA-N 231.251 2.390 30 1 BEEF C=C(C)[C@@H]1CC[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)[C@H]2C1 238783165 QTFZRUASAXCHRP-XADZXUCXSA-N 224.344 2.357 30 1 BEEF C=C1C(=O)C=C2[C@@H](C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 13585422 RVBPAMCSEVHKLO-MZZAWFPRSA-N 244.290 2.196 30 1 BEEF in-vivo O=C(/C=C/c1cccc2ccccc12)NO 28896863 AOXOYUCWJCCUDO-CMDGGOBGSA-N 213.236 2.358 30 1 BEEF in-vivo CC(=O)[C@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@H]1O2 82149511 WEPFDGKIDPCING-MGPQQGTHSA-N 234.295 2.193 30 1 BEEF C=C[C@]1(C)CC[C@H](O)[C@@H]2C(=O)CCC[C@@H]21 169342790 JAIWPWXWIFEPPE-XYJRDEOASA-N 208.301 2.319 30 1 BEEF CC(=O)C=Cc1cccc2c1CCOC2=O 2356417948 RINHRISDQZMBAU-UHFFFAOYSA-N 216.236 2.002 30 1 BEEF CC(C)/C=N\n1c(N)c(C#N)c(C#N)c1C(C)C 5822523 QMZKZYMJDVADHC-IDUWFGFVSA-N 243.314 2.427 30 1 BEEF O/N=C/c1ccc(OCCCc2c[nH]cn2)cc1 13813096 ZVWNINGPLUBAPH-LZYBPNLTSA-N 245.282 2.229 30 1 BEEF C#C[C@@H](O)/C=C/CCCCCC/C=C/[C@H](O)C#C 96914856 YUTFLVQSQJNSGY-KWWKBFPYSA-N 246.350 2.428 30 1 BEEF C=C1[C@H](CO)[C@@H]2[C@H](CO)[C@]1(C)CC[C@@H]2C(C)C 2356340232 KFSUHYMYSGYWGI-GZBLMMOJSA-N 238.371 2.462 30 1 BEEF CC(=O)C=C(C)Nc1ccc([N+](=O)[O-])cc1 2356870914 SNSZBCLZEIPIBS-UHFFFAOYSA-N 220.228 2.500 30 1 BEEF C#C[C@H](CC)ON=C1C[C@@H]2CC[C@H](C1)N2C 13780856 DIILXVCVGNHOQK-FRRDWIJNSA-N 220.316 2.027 30 1 BEEF CCCCC(=O)O/N=C/c1ccc(O)cc1 40614205 AFJXACOKPAOZEC-UKTHLTGXSA-N 221.256 2.460 30 1 BEEF C=CC[C@H](C=C)[N+]1(CC(=O)OC)CCCCC1 5008227 KKLLLQLJMDZNJY-ZDUSSCGKSA-N 238.351 2.291 30 3 BEEF COC(=O)/C=C1/OC(c2ccccc2)=C(C)C1=O 5757454 AVZXCWLODRSIHQ-DHZHZOJOSA-N 244.246 2.074 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@H]1/C=C/C=C\C 84723860 XMBYWWHLSMXSPA-JXRSPXKRSA-N 248.278 2.392 30 1 BEEF CC(=O)/C=C1/C(=O)Nc2cccc(Cl)c21 101412632 GMPLJVLJHVOIEU-FNORWQNLSA-N 221.643 2.265 30 1 BEEF COCc1cncc(C#Cc2csc(C)n2)c1 13487235 AWDRAHDWMICWJM-UHFFFAOYSA-N 244.319 2.393 30 1 BEEF in-vitro C=CC(=O)n1c(=O)n(C(=C)C)c2ccccc21 103206248 IIRGNZTYLRWCIA-UHFFFAOYSA-N 228.251 2.120 30 1 BEEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)C(=O)C[C@H]12 14454174 KNQLJJDOGQIMMT-MHDGFBEUSA-N 244.290 2.196 30 1 BEEF CC1=C2C[C@H]3[C@@H](C)C(=O)C=C[C@]3(C)C[C@@H]2OC1=O 34618524 GKLAKRKLDXLWBM-WRPZCXLFSA-N 246.306 2.420 30 1 BEEF N#Cc1c[nH]c(-c2nccn2Cc2ccccc2)n1 100872997 CAXCVPDDYMIABT-UHFFFAOYSA-N 249.277 2.193 30 1 BEEF OCc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953701 QUELXIJJHCVXED-UHFFFAOYSA-N 248.285 2.455 30 1 BEEF CCC(CC)/N=C(\NC#N)Nc1ccncc1 13232578 VGHPQIPBJLTPBL-UHFFFAOYSA-N 231.303 2.109 30 1 BEEF CC=CC=Cc1ccc(C#C[C@@H](O)CO)s1 2356331995 YETNYUICODKDQJ-LLVKDONJSA-N 234.320 2.042 30 1 BEEF C=C(C)[C@H](O)[C@H](C)C(=O)OCc1ccccc1 2356699250 LAAHZUGPOXUQTN-AAEUAGOBSA-N 234.295 2.303 30 1 BEEF C=C1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2C(CO)=CC[C@@H]12 14453997 PTSCCEBQBSUFRX-KYLSFTOHSA-N 248.322 2.069 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@]3(C)[C@@H](O)[C@H]12 504550791 YCGJWERFZRIVQQ-CFLRSLFASA-N 248.322 2.211 30 1 BEEF biogenic C[C@H]1[C@@H]2CC=CC(=O)[C@@]2(C)CCC12OCCO2 6481847 ZFKCZDPYSCMLMP-GVXVVHGQSA-N 236.311 2.311 30 1 BEEF CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 33996565 VXRANFSOUCNARC-AWEZNQCLSA-N 244.338 2.364 30 1 BEEF C=C1CC[C@@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13 34522731 IHNQLMCCCKLVTL-HJFKDUGFSA-N 248.322 2.452 30 1 BEEF Fc1cc(F)cc(C#Cc2cncnc2)c1 45498004 AFBRTODAYUUWDJ-UHFFFAOYSA-N 216.190 2.155 30 1 BEEF in-vivo COc1ccc(/C=C/C(=O)CC(C)=O)cc1 135649672 MCLOSNALELLWRW-ZZXKWVIFSA-N 218.252 2.257 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C 523041497 HXALQVCJTOMNGA-PDGSHMEOSA-N 248.322 2.067 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)C[C@@H](C)C3=C[C@@H]12 6175789 FZSKLHDEGWSLTB-NZPXZISSSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C[C@H](C(=O)O)[C@@H]1CCCC[C@@H](CS)C1=O 13599953 WGECAUDWTONXKZ-CIUDSAMLSA-N 230.329 2.012 30 1 BEEF C=C[C@@H](c1ccccc1)[C@@H]1C[C@@H](O)C=CC1=O 14505204 RTLQJCZEXLLNLE-IHRRRGAJSA-N 228.291 2.462 30 1 BEEF C#CCCC(=O)CN[C@H]1C[C@@H]1c1ccccc1 96172270 LWODUUQMAWMMSL-CABCVRRESA-N 227.307 2.115 30 1 BEEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@@H](O)[C@H]2C)C1 85725360 GBUDXEBRIWMUIF-GHORINQJSA-N 208.301 2.319 30 1 BEEF in-man C=CC(C)(C)c1nc2cc(OC)ncc2[nH]1 587955888 VYNJFAALOPBSLD-UHFFFAOYSA-N 217.272 2.430 30 1 BEEF CC(=O)C=CC[C@](C)(O)[C@H]1CC=C(C)C(=O)C1 2356476669 OHLCBSGAOWYVLZ-JSGCOSHPSA-N 236.311 2.198 30 1 BEEF CCC=CC=C[C@@]1(C)OC(O)=C(C(C)=O)C1=O 2356829226 IWEBAYYZAAKAOO-CYBMUJFWSA-N 236.267 2.225 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O)C[C@@H]12 40393900 DOTNUPYMOWSLMW-WWTHEZKUSA-N 248.322 2.067 30 1 BEEF biogenic,in-vitro C#CC[C@@H](C)ON=C1C[C@@H]2CC[C@@H](C1)N2C 102158363 BFBGBOFYCVNXOQ-WXHSDQCUSA-N 220.316 2.027 30 1 BEEF N#CCC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873502 GMYQUVBQPNZSIG-UHFFFAOYSA-N 243.197 2.349 30 1 BEEF CC1(C)C=C2C(=O)c3cnccc3[C@@](C)(O)[C@H]2C1 2356747849 CFVNKPARLTWYBL-SWLSCSKDSA-N 243.306 2.458 30 1 BEEF C(=N\N=c1\cc[nH]c2ccccc12)\c1ccncc1 48307278 XZRAQBGQONHPEP-WQRHYEAKSA-N 248.289 2.498 30 1 BEEF C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@](C)(O)[C@@H]3C[C@H]12 49803174 APMKESKZWHNIDJ-NTASLKFISA-N 248.322 2.211 30 1 BEEF CO/N=C1/c2ccccc2C(=O)c2occc21 53296064 UQJPRNZRKGBFBE-KAMYIIQDSA-N 227.219 2.223 30 1 BEEF CC#CC#CC#C/C=C\C=C\CCCCO 14639002 PJFQPJRXYFAJFZ-QNRZBPGKSA-N 212.292 2.292 30 1 BEEF C[C@H]1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@]2(C)C(=O)C=C[C@H]12 17060636 DVCXNIHYLQWNNZ-BAFIMQKQSA-N 248.322 2.355 30 1 BEEF O=C1C=C[C@]23CCN(Cc4ccsc42)[C@H]3C1 1772599238 QRXNBBPFHIOTPS-WCQYABFASA-N 231.320 2.103 30 1 BEEF CC(C)C(C)(C)/N=C(\NC#N)Nc1cccnc1 26576595 CUPRMOIDECPOGA-UHFFFAOYSA-N 245.330 2.355 30 1 BEEF CC1=C2OCCc3ccc(C)c(c32)C(=O)C1=O 28364966 LVDJCCWQOQWPKZ-UHFFFAOYSA-N 228.247 2.064 30 1 BEEF C=C(CCCCC(=O)O)C(=C)CC(=O)O 95625999 DHNSTMIMQCKEPC-UHFFFAOYSA-N 212.245 2.219 30 1 BEEF in-man CC(=O)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@]2(O)C1 238784766 OQDPINWRWLARPI-IACUBPJLSA-N 236.311 2.032 30 1 BEEF O=C(NC1CCC1)c1ccc(C#CC2CC2)cn1 169304945 GAGAPXLUCSJVRL-UHFFFAOYSA-N 240.306 2.125 30 3 BEEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 238766422 FKBUODICGDOIGB-NTASLKFISA-N 248.322 2.211 30 1 BEEF CC[S+]1CCN(c2ccccc2)CC1 1772627291 CCVNCRAYWVRPCU-UHFFFAOYSA-N 208.350 2.145 30 1 BEEF CCCCCC(O)=C(C(C)=O)C(=O)NCC 2356498614 DFWDYKUGOHLPOB-UHFFFAOYSA-N 227.304 2.104 30 1 BEEF CC(=O)C(=C(C)O)c1ccccc1[N+](=O)[O-] 2356850761 AGRIPRYNIPFEJL-UHFFFAOYSA-N 221.212 2.473 30 1 BEEF O=C1C=CC(O)(c2cc3ccccc3[nH]2)C=C1 6583946 LUFNDEABXKJGRX-UHFFFAOYSA-N 225.247 2.051 30 1 BEEF C=C1C[C@H]2C(=C(CO)C13CC3)CC(C)(C)[C@@H]2O 14516046 ZVWRQSVBGORCLN-GXFFZTMASA-N 234.339 2.422 30 1 BEEF endogenous,in-man CCCNC1=C(C)C(=O)c2ccccc2C1=O 34181956 CQLKQCKGIGBTKE-UHFFFAOYSA-N 229.279 2.339 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CC[C@]4(C)O[C@]34C[C@@H]12 85827085 AIHKZOVNPAYCEL-SPOISQLCSA-N 248.322 2.452 30 1 BEEF in-man Cc1c(C(=O)/C=C(\O)C(=O)O)ccc2[nH]ccc12 584904848 QJSXAVSRYGOMTR-SDQBBNPISA-N 245.234 2.186 30 1 BEEF in-vitro C=C1C=C[C@H](C(C)C)CC(=O)[C@]2(CO2)[C@H]2O[C@@H]2C1 2356375996 KVFSFBCTIZBPRK-MYZSUADSSA-N 248.322 2.270 30 1 BEEF CC#CC#CC#CC=CC=CCCC(C)=O 2356631730 MKNPSCYLXYXFEY-UHFFFAOYSA-N 210.276 2.498 30 1 BEEF C=C(C)[C@H](O)Cc1cc(C(C)=O)ccc1O 5853680 BVZFRLZZCDLQQH-CYBMUJFWSA-N 220.268 2.074 30 1 BEEF biogenic C=C[C@@H](c1ccccc1)[C@H]1C[C@@H](O)C=CC1=O 14505210 RTLQJCZEXLLNLE-MELADBBJSA-N 228.291 2.462 30 1 BEEF C=C1OC(=O)c2c(O)c(C)c(O)c(C=O)c2[C@H]1C 14653244 MKXPEMIYFLKLRY-YFKPBYRVSA-N 248.234 2.006 30 1 BEEF biogenic,in-vitro C#C[C@H]1[C@H]2O[C@H]2c2ccccc2N1C(=O)OCC 26277798 JHQRMRBQIJWSGA-WCFLWFBJSA-N 243.262 2.105 30 1 BEEF COCc1n[nH]c(O)c1/C=N/c1ccccc1 103055491 OBMMMKQOQQENNT-NTUHNPAUSA-N 231.255 2.012 30 1 BEEF C=C1CN(C)N(c2ccc(Cl)cc2)C1=O 299860456 GRRPTFSSHYPDGV-UHFFFAOYSA-N 222.675 2.090 30 1 BEEF COc1cc(/C=C/C(=O)/C=C(/C)O)ccc1O 584615617 UZNXOLRJQYIWAH-PKWCJPJFSA-N 234.251 2.445 30 1 BEEF C=C1C[C@](CF)(c2ccccc2)OC1=O 1911577964 PAJBPEZXPICIPE-LBPRGKRZSA-N 206.216 2.355 30 1 BEEF C=C(C)C(=O)CCC(C)=C[C@H]1C(=O)C(C)=C[C@@H]1O 2356669947 TZSBAFUMFLJLRE-OCCSQVGLSA-N 248.322 2.364 30 1 BEEF N#Cc1ncc(-c2nc3cccc(O)c3[nH]2)s1 587022407 QJYLHGSPWTUALY-UHFFFAOYSA-N 242.263 2.264 30 1 BEEF C=CC[C@@](C)(N)c1nc2cncc(Cl)c2[nH]1 587257468 AYPMVGOHUAGRSL-LLVKDONJSA-N 236.706 2.361 30 1 BEEF CC#Cc1nc2c(F)cnc(Cl)c2[nH]1 587954029 ZDMYFKKCPLENKN-UHFFFAOYSA-N 209.611 2.122 30 1 BEEF C=CCN1CCN(C(=S)SCCC)CC1 653726575 UKHCHJBEVXLGFT-UHFFFAOYSA-N 244.429 2.218 30 1 BEEF C=C1CCCC(C)(C)[C@]1(O)C=C[C@H](C)O 2356699450 UAZPGDNBPIYJFY-AAEUAGOBSA-N 210.317 2.421 30 1 BEEF C[C@H]1N/C(=C\C(=O)c2ccccc2)N(O)C1(C)C 12408781 QBKYOVZJSJZBIZ-QQMDNXKGSA-N 246.310 2.172 30 3 BEEF C[C@]12CCCC3=CC(=O)C=C[C@]31OCC2 206023965 AXOSFAXYBKVTBP-OLZOCXBDSA-N 204.269 2.401 30 3 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1CCC(=C)[C@H]21 5851813 FOCGTYBIFDOKJS-KBRXKUPHSA-N 246.306 2.229 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(CO)[C@@H]3C[C@@H]12 14452316 XTXMCNZHWZDAGN-RMRHIDDWSA-N 248.322 2.213 30 1 BEEF CCCC=C1OC(=O)C2=C1CC[C@@H]1O[C@@H]21 2356570167 ZCTBULGQERTBEG-GXSJLCMTSA-N 206.241 2.085 30 1 BEEF COC1=C/C(=C/NNc2ccccc2)C=CC1=O 13121763 ICCFAVJXXRXBMN-ZHACJKMWSA-N 242.278 2.156 30 3 BEEF CC(C)=C1CC[C@@H](CN2CCCC2)C1=O 5601400 LAFVVTQGVJTXHL-NSHDSACASA-N 207.317 2.398 30 1 BEEF C=C(CN(C)C)c1nc2cccc(F)c2[nH]1 587190223 IWIYHPGYNCOLBG-UHFFFAOYSA-N 219.263 2.277 30 1 BEEF CC(=NOCCSC(=N)N)c1ccccc1 2356826243 HWHMXSRQAGQEFK-UHFFFAOYSA-N 237.328 2.054 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)C(=O)CC[C@H](C)[C@@H]3C[C@H]12 238758067 NDQHUIYPUSKCIU-RZSXEGPVSA-N 248.322 2.500 30 1 BEEF N#C[C@@H](c1ccncc1)[C@H](SCCO)C1CC1 1772582434 LVJYNIOJMSZKBT-QWHCGFSZSA-N 248.351 2.193 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213 43018665 JQWAZWQLERJUJH-AUSFTTLPSA-N 244.290 2.030 30 1 BEEF CC#CC#CC#C/C=C/COC(=O)/C(C)=C\C 238751154 ZOCLVVWLAHFVBF-WZDKSCSOSA-N 226.275 2.082 30 1 BEEF N#Cc1cccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587247434 RUAYXSHXWRVWMZ-WCBMZHEXSA-N 226.283 2.029 30 1 BEEF C=C1C(=O)Oc2c(OC)cccc2[C@H]1CC(C)=O 1772610492 KPTUEVJMXMRPMY-NSHDSACASA-N 246.262 2.233 30 1 BEEF CC(C)(O)CC(=O)/C=C/c1ccc(O)cc1 36426752 NEPGNVTULGXEGX-VMPITWQZSA-N 220.268 2.136 30 1 BEEF N#Cc1cccc(-n2cc(-c3cccnc3)nn2)c1 68203347 KEUQOMRNFOFARU-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@H]1CCC(=C)[C@H]21 85855488 AQIRJWUAVQVXIM-MJDBTJCESA-N 248.322 2.211 30 1 BEEF C=CCc1cc(C2=CC(=O)C=CC2=O)ccc1O 86024295 FEGJXAGGLBXBLV-UHFFFAOYSA-N 240.258 2.212 30 1 BEEF biogenic,in-vitro CC#Cc1nc2cc3c(cc2[nH]1)OCCCO3 587953797 RRIHVAVTRFFBHA-UHFFFAOYSA-N 228.251 2.096 30 1 BEEF C=CCNC(C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356683178 KCPGFMKOFUYKNY-CABZTGNLSA-N 205.301 2.281 30 1 BEEF C[C@@H]1N/C(=C\C(=O)c2ccccc2)N(O)C1(C)C 13129918 QBKYOVZJSJZBIZ-YWEFTTLKSA-N 246.310 2.172 30 3 BEEF N#Cc1ccoc1C1=CN2CCC1CC2 13766613 ZUSQEIFGHOIMSY-UHFFFAOYSA-N 200.241 2.218 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3C[C@@H]12 14619501 WFHQPKSRGIPWQY-MCLHWQOGSA-N 246.306 2.276 30 1 BEEF O=C(NO)c1ccc(/C=C/c2ccc(O)cc2)o1 40914041 ZXMWCNGIVVSWOO-ZZXKWVIFSA-N 245.234 2.275 30 1 BEEF COc1ccc(/C=C/C(C)=N/OCC(=O)O)cc1 49784968 JDGUDTALBACWHD-HZHMOWFVSA-N 249.266 2.186 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=O)[C@@H]3C[C@@H]12 169365811 FUJHTQQGDLWDFW-JYYRZZBQSA-N 234.295 2.254 30 1 BEEF C[C@@H]1C(=O)C[C@@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@]12C 2356405428 SWDVSGDRGHLMOB-KDZIRCDLSA-N 246.306 2.096 30 1 BEEF CCCC[C@]1(C(=O)OCC)[C@H](C)CC=[N+]1[O-] 28958414 WNNFLVKKZAWUGI-ZYHUDNBSSA-N 227.304 2.099 30 1 BEEF N#Cc1cc2nc(C3=COCC3)[nH]c2cc1C#N 586912583 IJIYDCOXAFNUDE-UHFFFAOYSA-N 236.234 2.067 30 1 BEEF CC1=C2C[C@H]3CC=CC(=O)[C@@]3(C)C=C2OC1=O 2356306026 ADPQFYVGJRTXKK-OTYXRUKQSA-N 230.263 2.299 30 1 BEEF C/C=C/C(=O)c1oc(OC)cc1C(C)=O 238775851 YKJDUNOJZDXYKO-SNAWJCMRSA-N 208.213 2.250 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(OC)cc2[nH]1 587257540 FJDBHCONHQTADS-CYBMUJFWSA-N 231.299 2.322 30 1 BEEF O=C(/C=C\Nc1ncccc1F)c1ccccn1 1911580329 DOVSTWRVJSOKQT-TWGQIWQCSA-N 243.241 2.424 30 1 BEEF CC(=O)C1=C(O)S/C(=C\c2ccccn2)C1=O 43860553 NNXMCUMIOIOMJU-TWGQIWQCSA-N 247.275 2.097 30 1 BEEF C=CCOc1cccc2c1C(=O)C=CC2=O 169350635 KRFIZIZEUCDDEC-UHFFFAOYSA-N 214.220 2.187 30 1 BEEF CCCCC[C@H](O)C#CC#C[C@@H](O)CCC 212295668 ZZOHMGZPPNVZIF-KBPBESRZSA-N 222.328 2.095 30 1 BEEF C=CC[C@@](C)(N)c1nc2c(C)nc(C)cc2[nH]1 587258054 WKRQAZOFBPEWIC-CYBMUJFWSA-N 230.315 2.325 30 1 BEEF C[C@]12CCC3(C[C@@H]1CC[C@@H]1O[C@H]12)OCCO3 263591316 VOQOBIIWFFSTHZ-YFKTTZPYSA-N 224.300 2.097 30 3 BEEF Fc1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1 95589372 NUYLZVQSLMEUKH-BRYYZUPOSA-N 248.301 2.270 30 1 BEEF C=C[C@@](C)(C/C=C/C(C)(C)O)OC(C)=O 238753549 GAFVIENOHPFOGN-GUOLPTJISA-N 212.289 2.211 30 1 BEEF CC1(C)CC=CC(=O)[C@@H]1CCC1=C[C@@H](O)CC1=O 2356786922 TUBSTDLRDGVTRW-NEPJUHHUSA-N 248.322 2.198 30 1 BEEF C=C1[C@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@@]2(C)[C@H]2C[C@@H]12 13385760 LBKJBRYQBJBZHN-ROUNMYMPSA-N 246.306 2.171 30 1 BEEF biogenic N#CN/C(=N\C1CCCCC1)Nc1cccnc1 26576616 AMIPMYBJQDRKHK-UHFFFAOYSA-N 243.314 2.253 30 1 BEEF Cc1cc2nc3ccc(C#N)cn3c(=O)c2s1 27562548 KYKJIYDMBLFNDE-UHFFFAOYSA-N 241.275 2.089 30 1 BEEF CC(=O)[C@@H]1C(=O)CC[C@]23O[C@H]2CC[C@H](C)[C@@]13C 139476970 GEKIRUNXRBCQFB-NHIZAYLHSA-N 236.311 2.128 30 1 BEEF O=C1C(=Cc2ccccc2)N2CCC1CC2 1857622437 RBGFDYWXBIXLSF-UHFFFAOYSA-N 213.280 2.322 30 1 BEEF C[C@H]1CCC[C@@H](C)N1NC=C1C=CC(=O)C=C1 13123014 PSNLBVMFCVKLGP-TXEJJXNPSA-N 232.327 2.333 30 3 BEEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C(=O)C=C1 28541693 CHUWSGRBMLBSSX-MJVIGCOGSA-N 246.306 2.420 30 1 BEEF C=CCSC(=S)NCc1ccncc1 169327309 OKKMWDQVCXCSOI-UHFFFAOYSA-N 224.354 2.375 30 1 BEEF Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N 200846090 FNTPVGKPEZNWOS-UHFFFAOYSA-N 242.234 2.061 30 1 BEEF C=C1C(=O)O[C@@H]2CC[C@@H]3CC[C@](C)(O)[C@H]3C[C@H]12 2356457589 VKYKPIJTOAOAIG-DIACKHNESA-N 236.311 2.045 30 1 BEEF Cc1ccc(C[C@@H](CS)C(=O)O)cc1C 26946228 GGXRORDBMSLCRD-NSHDSACASA-N 224.325 2.477 30 1 BEEF CCc1ccc(C#Cc2cncnc2)cc1 40981197 NVBZLNWRSKYNBQ-UHFFFAOYSA-N 208.264 2.439 30 1 BEEF C/N=C(\NCC1CC1)C(Cl)(Cl)Cl 169323736 WLOBBXKNDDATNV-UHFFFAOYSA-N 229.538 2.385 30 1 BEEF CC=C(C)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@@H]3C1=O 2356698752 MMWGCQZZWWLJIN-ZBINZKHDSA-N 246.306 2.215 30 1 BEEF C#CCC#CCN/N=C/Cc1ccc(C)cc1 40980602 YPFQFFBEGCIOLC-GHRIWEEISA-N 224.307 2.140 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(=C)[C@H](O)C[C@@H]12 143362667 DOTNUPYMOWSLMW-WYUMKKKJSA-N 248.322 2.067 30 1 BEEF CCOC(=O)/C=C/C(=O)C1CCCCC1 197468552 JXKPOVTVONRZOT-CMDGGOBGSA-N 210.273 2.255 30 1 BEEF COc1ccc(Cl)cc1C#CC1=CC(=O)OC1 587912292 KTEAATHRDJPJQC-UHFFFAOYSA-N 248.665 2.183 30 1 BEEF CC#Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587953834 UJCLXXVBWACSLB-UHFFFAOYSA-N 236.177 2.256 30 1 BEEF CC=CC#Cc1ccc(C#CCCO)s1 2356501451 ASXSXWBTTYQRGL-UHFFFAOYSA-N 216.305 2.410 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12 898460 DCKYPAZZUYXYTC-GCJOFGIHSA-N 248.322 2.500 30 1 BEEF C[C@H](c1ccccc1)[C@H](CS)C(=O)O 26972348 VELDHFUARGRFNV-SCZZXKLOSA-N 210.298 2.421 30 1 BEEF C=CCCC/C=C(/C(=O)O)[C@@H](C)C(=O)OC 238788073 MUHHFBJAEXVAPF-NCXKZPMSSA-N 226.272 2.163 30 1 BEEF Cc1cnc2[nH]c(-c3cnc(C#N)s3)nc2c1 587021965 MMOZHXMVZKRLMV-UHFFFAOYSA-N 241.279 2.262 30 1 BEEF COc1ccc(OC)c(/C=N/C[C@H]2CCCO2)c1 103215782 IDDHRLZSXDXPNG-GULXKOIASA-N 249.310 2.302 30 1 BEEF C/C=C/C#CC#C/C=C\C=C\CCCO 238755560 GSSKPCSIHXCRCA-QXXSSRIVSA-N 200.281 2.454 30 1 BEEF C1C2C[C@@H]3C(/C2=N\N=C2/C4C[C@@H]5C2[C@@H]5C4)[C@@H]13 263591671 YIUDXEPKYDDLNI-CNPMHURKSA-N 212.296 2.355 30 1 BEEF C=C1C(=O)O[C@@]23C[C@H]1CC[C@@H](C)[C@]2(O)CCC3=C 2356614720 FSUGOZDBUAUDRL-WZZPKWGDSA-N 248.322 2.356 30 1 BEEF C=C(C)[C@@]12C[C@@]3(CO1)C(=CC2=O)CC[C@H](O)[C@H]3C 2356719025 MWUGOQTWDLZTTB-UEEZHKSASA-N 248.322 2.008 30 1 BEEF C=C(C)[C@H]1Cc2c(cc3oc(=O)ccc3c2O)O1 13384430 KGVOEEZUDJJYRJ-SNVBAGLBSA-N 244.246 2.378 30 1 BEEF biogenic C=C[C@H](c1ccccc1)[C@H]1C[C@@H](O)C=CC1=O 38339623 RTLQJCZEXLLNLE-BFHYXJOUSA-N 228.291 2.462 30 1 BEEF C=C1C[C@@H](c2ccc(OC)cc2)OC1=O 146476141 WFOAOMWVZUJKNZ-NSHDSACASA-N 204.225 2.239 30 1 BEEF C=C(C#Cc1cc(Cl)ccc1OC)C(=O)O 587897973 AHRPNNYBKCQKCC-UHFFFAOYSA-N 236.654 2.341 30 1 BEEF COc1cc(N(C)C)ccc1/C=C/C(C)=O 26835657 DVMUGJWOQGYNGX-AATRIKPKSA-N 219.284 2.363 30 1 BEEF COC(/C=C/c1ccccc1)=C1C(=O)C=CC1=O 44323452 IRDOJHDAFZGXNE-JXMROGBWSA-N 240.258 2.308 30 1 BEEF CC(C)CCOc1ccc(CC(=O)NO)cc1 95600441 WKBQEFJEBCWCPM-UHFFFAOYSA-N 237.299 2.159 30 1 BEEF COc1ccc(/N=C/c2c(C)n[nH]c2O)cc1 101862421 FKZNTHWJQQTYTH-NTUHNPAUSA-N 231.255 2.183 30 1 BEEF CC(C)[C@H]1CCC(=O)C2=C1C(=O)[C@@](C)(O)CC2 238789133 BAUKKDGLVWSLSP-OTYXRUKQSA-N 236.311 2.032 30 1 BEEF CC1=CC(=O)/C(=C(O)/C=C/c2ccco2)C1=O 101404695 VOYYDRJPLGEDPK-JOKBTEAVSA-N 230.219 2.203 30 1 BEEF C=CCc1ccccc1[C@H](C)OC1=NCCN1 45257637 MCAGSCISRRGDGQ-NSHDSACASA-N 230.311 2.452 30 1 BEEF CC1=CC(=O)[C@H]([C@H](C)c2ccc(C)c(O)c2)[C@H]1O 144325227 QLWWHKBNZGCCJP-ONERCXAPSA-N 246.306 2.310 30 1 BEEF C=C(C)[C@@H]1CC[C@@H]2C[C@H](O)[C@H](O)[C@H](C)[C@@H]2C1 2356624084 QTFZRUASAXCHRP-IZMFDJJNSA-N 224.344 2.357 30 1 BEEF O=C(O)[C@H](CS)Cc1ccc(F)c(F)c1 26949570 CNIZWIVYXHOTIG-ZETCQYMHSA-N 232.251 2.138 30 1 BEEF C#CCN(C)[C@H]1CCC2=C(CCCC2=O)C1 27653889 VSENRWBXNRWCMN-LBPRGKRZSA-N 217.312 2.154 30 1 BEEF C=C1CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 59588442 VMGUBSLDEXOUMH-DFBGVHRSSA-N 246.306 2.481 30 1 BEEF biogenic,in-vitro O=C(O)CCC/N=C/c1c(O)[nH]c2ccccc12 103540034 WVNDCXHWNAEZFS-RIYZIHGNSA-N 246.266 2.157 30 1 BEEF CC#CC#CC#CC/C=C/CCCOC(C)=O 238782719 HLXDBUZUGXAMOV-ZHACJKMWSA-N 228.291 2.306 30 1 BEEF CCCN1C[C@H]2COc3ccc(C#N)cc3[C@H]2C1 299809156 GDYQVHUWFCXMBW-JSGCOSHPSA-N 242.322 2.376 30 1 BEEF N#Cc1cccc(-c2cc(-n3cccn3)ncn2)c1 473093355 TVTRAZFYBFPXFI-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF C=C(C)[C@H]1Cc2c(c(O)cc3ccc(=O)oc23)O1 15268189 UUNNFDHHSHSKMY-LLVKDONJSA-N 244.246 2.378 30 1 BEEF C#Cc1cn(C2CCCC2)c2ncnc(N)c12 63539184 ATGVCJYHNOSZEV-UHFFFAOYSA-N 226.283 2.110 30 1 BEEF CCCCCCCCNC(=O)[C@@H](O)CC 95579794 BUISNBTVLVFTNO-NSHDSACASA-N 215.337 2.234 30 1 BEEF C=C1C[C@@H](O)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@@H]13)OC(=O)[C@@H]2C 525914821 HXALQVCJTOMNGA-MZGOCMLLSA-N 248.322 2.067 30 1 BEEF biogenic CC(C)=C1C[C@H]2C(=C(C)C(=O)C1=O)CC[C@]2(C)O 14453777 SEILXRWABYBNIT-WFASDCNBSA-N 248.322 2.342 30 1 BEEF O=P(O)(O)[C@H](S)c1ccc(Cl)cc1 53314749 AVCBLMMQVNLVBY-SSDOTTSWSA-N 238.632 2.446 30 1 BEEF in-vivo O=C(CC12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NO 95592300 XCEXDHZVHYDBFQ-LRSDLPTKSA-N 243.734 2.460 30 1 BEEF O=C(O)/C=C\C#CCCCCCCCC(=O)O 217108123 UXNRQWGDQOCUDJ-LUAWRHEFSA-N 238.283 2.446 30 1 BEEF CC(C)C[C@H](CS)NC(=O)c1cccnc1 27708296 XRUZLNLDQKUXQV-LLVKDONJSA-N 238.356 2.156 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C[C@@H](C)C3=C[C@@H]12 85850052 DSTJGYCTYZXZNH-XBTXLRGASA-N 246.306 2.420 30 1 BEEF endogenous,in-man C/C(=N/N=c1/[nH]c(C)cs1)c1ccncc1 96914498 SRBTUFCYRZJVEF-ZROIWOOFSA-N 232.312 2.105 30 1 BEEF N#Cc1ccc(-c2cc3n(n2)CCCC3)nc1 96911187 KDUYYHRYRNFDGJ-UHFFFAOYSA-N 224.267 2.153 30 1 BEEF CC#CCCON=C1C[C@@H]2CC[C@@H](C1)N2C 100272354 YELNTEFGUNYOQG-STQMWFEESA-N 220.316 2.029 30 1 BEEF C[C@@H]1C(=O)C[C@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@@]12C 2356405429 SWDVSGDRGHLMOB-KUTMEBCESA-N 246.306 2.096 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@H]3C[C@H]12 28537906 VTEFIBXQBGMXNK-RGCMKSIDSA-N 246.306 2.420 30 1 BEEF C[C@@H](O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 586894050 YOAXICYJLNKHSS-ZCFIWIBFSA-N 235.674 2.011 30 1 BEEF O[C@@H]1CC[C@@H](C=CC#Cc2cccs2)OC1 2356489284 QYGKLTYSOQEEBP-VXGBXAGGSA-N 234.320 2.196 30 1 BEEF C[C@H]1CC(=O)N2CCCC3=C(CC2)[C@@H](CC3=O)C1 95914320 WFIQJTRPTAQLJG-GHMZBOCLSA-N 247.338 2.314 30 1 BEEF biogenic,in-vitro C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(=C)[C@@H](O)C[C@H]12 238763568 DOTNUPYMOWSLMW-VBIUIQRSSA-N 248.322 2.067 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@@]3(C)C[C@@H]2OC1=O 2356306239 IPLQXJVVFIYNPN-CHIMOYNISA-N 232.279 2.174 30 1 BEEF CC1=CC(=O)[C@@](C)([C@@]2(C)CC(CO)=CC2=O)CC1 2356672158 YLFQCVSNNRGVCP-GJZGRUSLSA-N 248.322 2.200 30 1 BEEF C[C@H]1CCC[C@@H](C)N1N/C=C1/C=CC(=O)C(O)=C1 15952948 ZQUBWANHWVXQMW-NQLVBIITSA-N 248.326 2.219 30 3 BEEF O=C(CCCCCC(=O)c1ccccc1)NO 13474398 IHUNPXAEVKBAPH-UHFFFAOYSA-N 235.283 2.325 30 1 BEEF in-vivo CC#Cc1ccc(/C=C\C(=O)OC)s1 14680557 XXSPOWNRZKCIRF-FPLPWBNLSA-N 206.266 2.306 30 1 BEEF endogenous,in-man COC[C@@](C)(OC)[C@H]1CC=C(/C=N/O)CC1 28250654 BJAKBYPYWLHUQE-ZSEQQEGFSA-N 227.304 2.224 30 1 BEEF in-vitro CCCCCCOC(=O)C[n+]1ccccc1 27423848 CLEDDFGRRJXBFI-UHFFFAOYSA-N 222.308 2.098 30 1 BEEF C#CCOc1ccc(/C=C/C(C)=O)cc1OC 64549777 IYPDVGZTNAGQLE-AATRIKPKSA-N 230.263 2.309 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC[C@@H]12 257516311 PTSCCEBQBSUFRX-HNGSFYKJSA-N 248.322 2.069 30 1 BEEF endogenous,in-man N#Cc1cccc2nc(-c3csc(O)n3)[nH]c12 587018391 YMTUGUIWOGCVFA-UHFFFAOYSA-N 242.263 2.264 30 1 BEEF C=C1C(=O)OC[C@H]1COC(=O)CCCC(C)C 5962565 MATCXQMBPPFUJB-LLVKDONJSA-N 240.299 2.085 30 1 BEEF biogenic,in-vitro Cc1cc2sc(C(=O)NO)cc2cc1O 96924293 CFBYXRJSPSMTKX-UHFFFAOYSA-N 223.253 2.034 30 1 BEEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO 199083338 ABKAFUZUCJSIKV-ZZXKWVIFSA-N 231.173 2.224 30 1 BEEF CC1=CC(=O)[C@H]2[C@H](C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 238733945 FJKWKEZAHVWIOR-ZRWWOAQGSA-N 248.322 2.355 30 1 BEEF Oc1ccc(C=NN=Cc2ccco2)c(O)c1 254047056 ISYYCVGFJSIOIJ-UHFFFAOYSA-N 230.223 2.144 30 1 BEEF C=C[C@]1(C)CC[C@@H]([C@]2(C)CCC(=O)O2)O1 2356523810 GFLHAPBHGYXEGQ-WCQGTBRESA-N 210.273 2.206 30 1 BEEF CC1(C)OC(/C=C/c2ccncc2)=CC1=O 13856 SMWMSECMTNHLLV-ONEGZZNKSA-N 215.252 2.357 30 1 BEEF O=C1C=C(c2ccc(Cl)cc2)C(=O)C=C1O 66066222 FGGKWIOCQCOXAH-UHFFFAOYSA-N 234.638 2.317 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@@]3(C)C[C@H]2OC1=O 2356306242 IPLQXJVVFIYNPN-PXWWUCIGSA-N 232.279 2.174 30 1 BEEF CCC=CC=C[C@](C)(O)C1=CC(=O)C[C@H](C)N1 2356670153 BICQIIMUXNNGDO-FZMZJTMJSA-N 235.327 2.095 30 1 BEEF Cc1nc(C#Cc2ccncc2)cs1 13492928 WWKCHJLBBNNNCI-UHFFFAOYSA-N 200.266 2.246 30 1 BEEF in-vivo Cc1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1 13760267 YFDCKORXPDAUIO-GFCCVEGCSA-N 242.278 2.052 30 1 BEEF C=C1CO[C@@H]2Oc3ccc4ccc(=O)oc4c3[C@@H]12 14594102 LBKZVXDBYGRCRP-BXUZGUMPSA-N 242.230 2.182 30 1 BEEF CCc1ncc(C#Cc2ccccc2)cn1 40429076 MXOANOQTSZQGCH-UHFFFAOYSA-N 208.264 2.439 30 1 BEEF CC(C)Cc1ccc(CC(=O)N(C)O)cc1 26248676 JGCRJXZVXWNIEL-UHFFFAOYSA-N 221.300 2.275 30 1 BEEF C=C1C(=O)[C@]2(C(=O)NCC(C)C)CC[C@H]1C2(C)C 28396229 XYGFKZGGEVEJLS-ABAIWWIYSA-N 249.354 2.320 30 1 BEEF C=CCc1ccc2c(c1O)C(=O)C=CC2=O 143358537 XYISZJRPLANKQN-UHFFFAOYSA-N 214.220 2.056 30 1 BEEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(CO)=CC[C@@H]12 230091239 PTSCCEBQBSUFRX-RORMEEMCSA-N 248.322 2.069 30 1 BEEF endogenous,in-man CC1=CC(=O)[C@@H]2[C@@H]1[C@H]1OC(=O)[C@H](C)[C@H]1CC[C@H]2C 238780643 FJKWKEZAHVWIOR-WPQUGDPHSA-N 248.322 2.355 30 1 BEEF CCC[C@@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299831901 JGOWQTFSDIEIFF-AHWGFSDVSA-N 237.255 2.227 30 1 BEEF CCC(C)(CC)/N=C(\NC#N)Nc1ccncc1 13232574 WZIXTNXCUNIILL-UHFFFAOYSA-N 245.330 2.499 30 1 BEEF C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1CO 28364367 YUJRJOZBUOBIHX-QWRGUYRKSA-N 237.686 2.032 30 1 BEEF C/C(=C/c1ccccc1)CN/N=C(\C)C(=O)O 29220703 XTRIRFWVSULCBP-PDCIDALTSA-N 232.283 2.140 30 1 BEEF C=C[C@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@H]1[C@@]1(C)CO1 34484139 IKKGBDWJRKQCAS-URFZWBKFSA-N 248.322 2.475 30 1 BEEF C[C@H]1C(=O)C[C@@H]2C(=O)C3=C(CC(C)(C)C3=O)[C@@]21C 238786137 SWDVSGDRGHLMOB-HQMDJKHHSA-N 246.306 2.096 30 1 BEEF CC1=C[C@@H]2C3=C(C)CO[C@]3(O)C[C@H](C)[C@@H]2CC1=O 2356787650 VJBQCSGCEZXSOB-AVNXNWIJSA-N 248.322 2.213 30 1 BEEF COC(=O)n1cc(CC#N)c2ccc(O)cc21 96909824 RLVVTVFKMVSPIW-UHFFFAOYSA-N 230.223 2.027 30 1 BEEF COc1ccc2ccc(=O)oc2c1/C=C\C(C)=O 95914080 FNFVAKUIMOKUQL-UTCJRWHESA-N 244.246 2.404 30 1 BEEF biogenic,in-vitro CC1=C2c3c(ccc(C)c3C(=O)C1=O)O[C@@H]2C 238749352 NVOPBYDWYYHKEI-MRVPVSSYSA-N 228.247 2.315 30 1 BEEF C=C1CC[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)CC[C@H]12 2356445041 SCFHNGVHFGOVGF-VQUITAKWSA-N 248.322 2.211 30 1 BEEF N#Cc1cccc(-c2cnc3cccnn23)c1 223808056 SAGQNMJYJIEOPO-UHFFFAOYSA-N 220.235 2.268 30 1 BEEF Cc1ccnc2c1CCN[C@@]21CCC[C@]2(C)O[C@@H]21 963072500 SHUKDJXEQIBORB-KKUMJFAQSA-N 244.338 2.072 30 1 BEEF CC=CC#CC#CC=CC=C[C@@H]1CC[C@@H](O)O1 2356739132 CPWFLNIZUVXIDE-CABCVRRESA-N 228.291 2.179 30 1 BEEF Cc1c2oc(=O)c(C#N)cc2c2ccccn12 1650387 ZXTNTCKCIPGSTJ-UHFFFAOYSA-N 224.219 2.226 30 1 BEEF C/C=C\C#Cc1ccc(C#CCCO)s1 238778396 ASXSXWBTTYQRGL-IHWYPQMZSA-N 216.305 2.410 30 1 BEEF CC(C)C[C@@H](O)C#CC#C[C@@H](O)C1CCCCC1 473131811 PGQLZZINOYJSRO-JKSUJKDBSA-N 248.366 2.341 30 1 BEEF C=C(C)[C@H](COC(C)=O)C[C@@H]1OC1(C)C 2356448038 NEEHMGDLBSFXCX-QWRGUYRKSA-N 212.289 2.309 30 1 BEEF COC(=O)C=CC#Cc1ccc(C)s1 2356484289 OZOCRDZZSOSJCJ-UHFFFAOYSA-N 206.266 2.137 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)C[C@@H](O)C[C@@H](C)C3=C[C@@H]12 14452129 FZSKLHDEGWSLTB-HRULWKHZSA-N 248.322 2.211 30 1 BEEF endogenous,in-man CCN(CC)C(=O)Oc1ccc(C#N)cc1 103195156 SMSQWKRNCWVZRC-UHFFFAOYSA-N 218.256 2.399 30 1 BEEF C/C=C\C#CC#C/C=C/C(=O)N(C)CC(C)C 13433375 LUIKRQNIARYCMK-OXHHXQHLSA-N 229.323 2.240 30 1 BEEF N#CCc1[nH]nc2cnc(-c3cccnc3)cc12 205261288 RANSAJMFIOYXQJ-UHFFFAOYSA-N 235.250 2.086 30 1 BEEF Cc1cncc2nc(-c3cnc(C#N)s3)[nH]c12 587022753 WYNGZUNCVKDKSG-UHFFFAOYSA-N 241.279 2.262 30 1 BEEF CC#Cc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587952846 DBKAWXXPPGXCNQ-UHFFFAOYSA-N 248.669 2.374 30 1 BEEF C=C[C@H](C1=CC(=O)C=CC1=O)c1ccc(O)cc1 8214927 UANJXPQIKSWBEQ-ZDUSSCGKSA-N 240.258 2.296 30 1 BEEF biogenic O=C(O)Cc1ccc(C[C@H]2CCC/C2=N/O)cc1 101233600 LEEYBUPIUCHURK-GMXMXKFQSA-N 247.294 2.487 30 1 BEEF C=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@H]2C(CO)=CC[C@@H]12 238778719 GRXWMNZAVGFDPM-RMTQGBGSSA-N 248.322 2.069 30 1 BEEF C=C1CO[C@H]2Oc3ccc4ccc(=O)oc4c3[C@@H]12 14594103 LBKZVXDBYGRCRP-RISCZKNCSA-N 242.230 2.182 30 1 BEEF COc1ccc(C2=NO[C@@H](C#N)CC2)cc1 40835173 LTJGAHKPVKSXHV-LLVKDONJSA-N 216.240 2.102 30 1 BEEF C=C1C[C@@H](O)CC(C)(C)[C@@H]1C=CC1=CC(=O)OC1 2356717538 UIHDTNVVJIKGAY-CHWSQXEVSA-N 248.322 2.379 30 1 BEEF CC(C)(C)C/C(=N\NC(=N)N)c1ccccc1 4655761 AJPJZQZLEJBUCK-LFIBNONCSA-N 232.331 2.310 30 1 BEEF CC[C@H](C)C(=O)C1=CO[C@H](C)[C@H](C)[C@@H]1CO 2356323191 JWSNIEGSHCVGDM-MMWGEVLESA-N 226.316 2.149 30 1 BEEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C=C[C@H]2C1 2356770711 GAZLXCUGSNLNIA-GFQSEFKGSA-N 236.311 2.371 30 1 BEEF C/C(=N\NCC/C=C/c1ccccc1)C(=O)O 29224393 DBIFOORDCUFAGL-LJFSNBBUSA-N 232.283 2.140 30 1 BEEF O=C(/C=C/c1ccc(-c2ccncc2)cc1)NO 42966371 NFTHFTTUNXLQJN-ZZXKWVIFSA-N 240.262 2.267 30 1 BEEF C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@H]3C=C12 2356759462 RTCBEIZCBZSCEH-YODMDTAWSA-N 246.306 2.132 30 1 BEEF C=CC[C@]1(O)C(=O)Nc2cccc(Cl)c21 205213469 UKLHEVPIUJDXBB-LLVKDONJSA-N 223.659 2.056 30 3 BEEF NC(N)=Nc1ncc(Cl)cc1-c1ccccc1 13436548 MVJQALZRBJLVOJ-UHFFFAOYSA-N 246.701 2.307 30 1 BEEF C=CCOC(=O)C1=CC(C)(C)CCC1=O 1772638264 ZGSDIXMCGCTOSR-UHFFFAOYSA-N 208.257 2.031 30 1 BEEF C=C1CCC[C@]2(C)C[C@@]3(O)NC(=O)C(C)=C3C[C@@H]12 2356575504 PTGZLHORGUHTGU-GLQYFDAESA-N 247.338 2.278 30 1 BEEF N=C(CS)NC1C2CC3CC(C2)CC1C3 1995458 IKVHPPJHLHMMBG-UHFFFAOYSA-N 224.373 2.308 30 1 BEEF C=C[C@]1(O)CCC[C@]2(C)C(=O)CC[C@@]21C 5955569 JBJFXAFSWSKQET-AGIUHOORSA-N 208.301 2.463 30 1 BEEF COc1ccccc1C1=CC(=O)C(C)(C)O1 26730906 WCGVUVSDQTVMRV-UHFFFAOYSA-N 218.252 2.414 30 1 BEEF N#Cc1cc(F)cc(C(=O)Nc2ccncc2)c1 58598907 HROCPHPYGXXUIW-UHFFFAOYSA-N 241.225 2.345 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1CC(=O)[C@@H](C)[C@@H]12 238732427 ZXCDSBGZWKGYKZ-LFZZHCOGSA-N 248.322 2.355 30 1 BEEF CC=CC#CC#CC=CC=CCOC(C)=O 2356456609 LAKKNPPGGUDBTA-UHFFFAOYSA-N 214.264 2.245 30 1 BEEF C=C1CCC[C@@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 2356666728 OAXKIRPCKWQWOQ-JTNHKYCSSA-N 234.295 2.315 30 1 BEEF CCCCCCCCCC=C[C@H](O)[C@@H](N)CO 2356720262 VDRZDTXJMRRVMF-KBPBESRZSA-N 243.391 2.364 30 1 BEEF CC(=CC(=O)c1ccccc1)NCCCC(=O)O 2356284334 XLPDOMAIUHCXPQ-UHFFFAOYSA-N 247.294 2.228 30 1 BEEF C[C@H]1CCC[C@H](C)N1N/C=C1/C=CC(=O)C(O)=C1 15952949 ZQUBWANHWVXQMW-IPPYBGAYSA-N 248.326 2.219 30 3 BEEF COc1ccccc1Nc1snc(O)c1C#N 40763041 CYZCIUAPESDFJI-UHFFFAOYSA-N 247.279 2.473 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21 82158096 QKFUYQHESIDKSK-KHYORFNHSA-N 248.322 2.355 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@H]3C[C@@H]12 100037345 AGIQIKMGJVLKMA-DKBOKBLXSA-N 248.322 2.500 30 1 BEEF CC=CC=CC#CC#CC=CCCCO 2356438241 XTBBWZQOIGINMP-UHFFFAOYSA-N 200.281 2.454 30 1 BEEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(=C)C(=O)C[C@H]12 40753078 KNQLJJDOGQIMMT-HBJVGIJOSA-N 244.290 2.196 30 1 BEEF CCCCCCNc1nc(C#N)cnc1C#N 73198298 JXBBOMDHWXMAHG-UHFFFAOYSA-N 229.287 2.212 30 1 BEEF C=C1C=C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12 2356515283 JCYJAIZLQCIHBH-UJSNTIJXSA-N 246.306 2.131 30 1 BEEF CC#CC#C/C=C\C=C\C=C\[C@H](O)CC 14722413 QWNVJEWONPARKL-FYQRBGLKSA-N 200.281 2.453 30 1 BEEF C(#CCN1[C@@H]2CCC[C@@H]1CC2)CC1=NOCC1 101102119 AGJHAEIJMDSYFJ-ZIAGYGMSSA-N 232.327 2.173 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@](C)(O)[C@@H]3C[C@H]12 2356746877 XRMJVTYQUFNCJQ-CGJOSRRZSA-N 248.322 2.211 30 1 BEEF CCC[C@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299831902 JGOWQTFSDIEIFF-AXPYHWFSSA-N 237.255 2.227 30 1 BEEF CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@@H]1COC 2356815625 CTUIHSUUROVKIG-GXTWGEPZSA-N 240.343 2.480 30 1 BEEF Cc1cccc(C#CC(=O)Nc2ccccc2)n1 40575307 ASRGZPHCBUGDSD-UHFFFAOYSA-N 236.274 2.380 30 1 BEEF CCN(CC)N/N=C1\N=Nc2nc(C)cc(C)c21 100613288 KDWGKTSARSPESC-VBKFSLOCSA-N 246.318 2.304 30 3 BEEF C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@H](CCO)O1 33820152 SKIHOAMJMCTWBD-KNASPGRESA-N 226.316 2.088 30 1 BEEF C=C1C(=O)O[C@H]2C[C@]3(C)CCCC(=O)[C@@H]3C[C@@H]12 169365812 FUJHTQQGDLWDFW-WRZDFSGXSA-N 234.295 2.254 30 1 BEEF C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN 299853120 FZUHWKBXUCCYPI-KOLCDFICSA-N 221.275 2.453 30 1 BEEF C=C1C[C@H](c2ccc(OC)c(OC)c2)OC1=O 653901780 OGSJTOZCAWHVMM-LLVKDONJSA-N 234.251 2.248 30 1 BEEF CCC[C@H]1O[C@@]12OC(=O)C1=C2CCC=C1 2356723464 KCMYWLXPKCWVMT-PWSUYJOCSA-N 206.241 2.085 30 1 BEEF CC1(C)OC(/C=C/c2cccnc2)=CC1=O 13855 JJSJXYVOHHMPQN-AATRIKPKSA-N 215.252 2.357 30 1 BEEF N#Cc1cccc(-c2cncnc2-n2ccnc2)c1 4239451 XBXFKBLIMFZPAN-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF C/C(=N\OCC(=O)O)c1ccc(C2CC2)cc1 169344761 ZLSSSVHKKFDROO-NTEUORMPSA-N 233.267 2.389 30 1 BEEF CC(=O)/C=C/C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H]1C=O 238766403 VZJISTMIBCMLKD-NKEVKCNBSA-N 236.311 2.198 30 1 BEEF C=C(C)[C@@H](O)CCC(C)=CCOC(C)=O 2356623068 AJCBRFGINYAOCJ-LBPRGKRZSA-N 212.289 2.213 30 1 BEEF C(=N/N=c1/cc[nH]c2ccccc12)\c1ccncc1 45335194 XZRAQBGQONHPEP-WOJGMQOQSA-N 248.289 2.498 30 1 BEEF C=C1CC=C[C@]2(C)C[C@]3(O)OC(=O)[C@H](C)C3=C[C@@H]12 49031861 BCKDXTZTXHTKQP-BVIHXZOGSA-N 246.306 2.337 30 1 BEEF biogenic,in-vitro Cc1cc2c(c(O)c1O)C(=O)C(=O)C=C2C(C)C 111473958 VDMDXGNTZWPHEP-UHFFFAOYSA-N 246.262 2.211 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)[C@@H]3C[C@H]12 238764852 FUJHTQQGDLWDFW-IQOUGMIPSA-N 234.295 2.254 30 1 BEEF CC=CC#CC(=O)c1ccc(C=CC(=O)O)o1 2356436182 DMVOIMZYBMLJHN-UHFFFAOYSA-N 230.219 2.140 30 1 BEEF CCCOC1=N/C(=C2\C=CC=CC2=O)NC(C)=C1 100540869 WFSQUEQBFDYBQA-SDNWHVSQSA-N 244.294 2.225 30 3 BEEF CC1(C)O[C@](C)(c2ccccc2)[C@@H]2O[C@H]21 196481424 WTZYTXUYRNYYGF-NQBHXWOUSA-N 204.269 2.478 30 1 BEEF C=C(COC(=O)/C(C)=C\C)COC(=O)C(C)C 238747468 VFRXORHDSSTODU-WDZFZDKYSA-N 240.299 2.251 30 1 BEEF C=CC[C@@H](C)c1ccc2c(O)nc(O)nc2n1 587561135 LTYKHPDTSSNEBQ-SSDOTTSWSA-N 231.255 2.116 30 1 BEEF CC#Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587953828 TWSCGAHOPDRURW-UHFFFAOYSA-N 215.643 2.459 30 1 BEEF N#Cc1ccc(-c2cc3nccnc3[nH]2)cc1 13492958 LJVIXSSNTIXTNB-UHFFFAOYSA-N 220.235 2.497 30 1 BEEF CC(=O)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C 14587636 FDSNVAKZRJLMJN-AIIUZBJTSA-N 208.301 2.485 30 1 BEEF in-vitro C=C1[C@H](O)[C@H]2C[C@](C)(CO)CC2=C(C)C12CC2 96900508 XUXXDJLUAMCRLH-MELADBBJSA-N 234.339 2.422 30 1 BEEF C#C[C@@H](CC)ON=C1C[C@@H]2CC[C@@H](C1)N2C 100870557 DIILXVCVGNHOQK-AVGNSLFASA-N 220.316 2.027 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 100781758 FJKWKEZAHVWIOR-DRFDNQDVSA-N 248.322 2.355 30 1 BEEF endogenous,in-man Cc1ccnc2[nH]c(-c3cnc(C#N)s3)nc12 587022733 WJAAGCPWPXNAGA-UHFFFAOYSA-N 241.279 2.262 30 1 BEEF CC1=C2C=C([C@H](C)CO)C(=O)C[C@@]2(C)CCC1=O 14451418 UBQKBHXTSDYLCX-RFAUZJTJSA-N 248.322 2.200 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H](C[C@@H]12)C(C)=CC[C@H]3O 14451966 SGRJYGRCAPBLSW-BAYHKCFCSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C[C@@H](c1ccccc1)[C@H](CS)C(=O)O 26972356 VELDHFUARGRFNV-WPRPVWTQSA-N 210.298 2.421 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@]21C 169355826 IFXGCKRDLITNAU-HTQYSMPGSA-N 246.306 2.276 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1(C#N)CC1)O2 587387270 PNZORULCWZYCFJ-GFCCVEGCSA-N 242.278 2.215 30 1 BEEF CC(=O)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356491270 FDSNVAKZRJLMJN-NEPJUHHUSA-N 208.301 2.485 30 1 BEEF CC1=CC(=O)[C@](C)([C@]2(C)CC(CO)=CC2=O)CC1 2356672159 YLFQCVSNNRGVCP-HUUCEWRRSA-N 248.322 2.200 30 1 BEEF CC=CCCC(=O)C1=C(C)C(=O)C(O)=C(C)C1=O 2356719318 USGLLNSWNHEZJQ-UHFFFAOYSA-N 248.278 2.212 30 1 BEEF Cc1cccc(C[C@@H](CS)C(=O)O)c1C 26962356 LFOJGJAKJSHZSB-NSHDSACASA-N 224.325 2.477 30 1 BEEF CC1=CC(=O)CC(C)(C)C1=C=C[C@@H](C)O 96014296 ZYHHDRRWYJNBAN-PHUNFMHTSA-N 206.285 2.394 30 1 BEEF C=CCc1cc2c(cc1O)C[C@H](C(C)(C)O)O2 205834124 KGLYWUSZVYEHJG-CYBMUJFWSA-N 234.295 2.195 30 1 BEEF C=C1CCC[C@@]2(C)C[C@@]3(O)NC(=O)C(C)=C3C[C@H]12 238746274 PTGZLHORGUHTGU-UGFHNGPFSA-N 247.338 2.278 30 1 BEEF O=C(C#Cc1ccc(O)cc1)c1ccc(O)cc1 49000320 PYTBOJXUAJEHLW-UHFFFAOYSA-N 238.242 2.332 30 1 BEEF biogenic,in-vitro C=C/C=C\C=C/C#CC#C/C=C/COC(C)=O 238763000 USLMUFBQLLBZGE-RSOKHROPSA-N 226.275 2.411 30 1 BEEF CO/N=C(/C/C=N/OC)c1ccc(OC)cc1 98083978 QOONHJGBBFGWDY-CPUWGDESSA-N 236.271 2.068 30 1 BEEF N#CCCCSC(=S)n1ccnc1 103287121 DJDXJWPFMNLKBO-UHFFFAOYSA-N 211.315 2.053 30 1 BEEF Cc1ccc(CNc2nc(C#N)cnc2C#N)cc1 95594716 IYDQFEAXDTXRNL-UHFFFAOYSA-N 249.277 2.140 30 1 BEEF C=C(C)[C@@H](O)[C@@H](C)C(=O)OCc1ccccc1 2356699251 LAAHZUGPOXUQTN-DGCLKSJQSA-N 234.295 2.303 30 1 BEEF COc1ccc(C#Cn2nnc3ccccc32)cc1 1865019 QFCMXLTZVNVKMV-UHFFFAOYSA-N 249.273 2.297 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@@H]12 6481521 UQNONRHPSCIIJO-LWVJAACMSA-N 246.306 2.420 30 1 BEEF biogenic N#Cc1ccc(C2=CN3CCC2CC3)o1 13766617 VUCYYOGBXRCVIJ-UHFFFAOYSA-N 200.241 2.218 30 1 BEEF CCC[C@H](O)C#CCOCc1ccccc1 73198198 AGHVCYVFRKPETR-AWEZNQCLSA-N 218.296 2.368 30 1 BEEF CC(=NCCN(C)C)C1=C(O)C[C@H]2[C@H]1C2(C)C 2356321931 HIWOBNTVCLBOHO-GXFFZTMASA-N 236.359 2.497 30 1 BEEF C=C[C@](C)(CC=CC(C)(C)O)OC(C)=O 2356479831 GAFVIENOHPFOGN-GFCCVEGCSA-N 212.289 2.211 30 1 BEEF CC1(C)CC2=C(O)C(=O)[C@]3(CO)C[C@@]3(C)[C@@H]2C1 2356814228 BYSZOUPZMAEUDU-BIGNPOOSSA-N 236.311 2.206 30 1 BEEF C=CCNC(=O)Nc1cccc2ccc(N)nc12 87613071 RSVJIOSIGBSNNM-UHFFFAOYSA-N 242.282 2.125 30 1 BEEF CC#CC#CC#C/C=C\C=C/CCCC=O 221258396 JEDFTXRPBCYSRQ-XESWYYRISA-N 210.276 2.498 30 1 BEEF C=C1C(=O)Oc2c(OC)cccc2[C@@H]1CC(C)=O 1772610491 KPTUEVJMXMRPMY-LLVKDONJSA-N 246.262 2.233 30 1 BEEF CC1=C/C(=C\Cl)C(=O)[C@@](C)(O)C12CC2 25980998 VTHYDIXJWNNODI-QEHWCHDUSA-N 212.676 2.169 30 1 BEEF CC(C)(C)/[N+]([O-])=C\c1ccc2c(c1)OCO2 101504717 JMJDVDWVBUEBBW-NTUHNPAUSA-N 221.256 2.143 30 1 BEEF O=C(NO)C1c2ccccc2-c2ccccc21 103251599 LEYJMVDNPXDXSO-UHFFFAOYSA-N 225.247 2.304 30 1 BEEF CC1=C2C[C@@H]3CC=CC(=O)[C@@]3(C)C=C2OC1=O 2356306027 ADPQFYVGJRTXKK-XPTSAGLGSA-N 230.263 2.299 30 1 BEEF CC(C)(C)C(=O)O/N=C/c1ccc(O)cc1 40614175 VQRXIJUZYQCFBZ-MDWZMJQESA-N 221.256 2.315 30 1 BEEF C#CCN1CCC[C@@H]2Cc3ccccc3C[C@H]21 58504593 QBYJCHHMWPLLFC-HZPDHXFCSA-N 225.335 2.499 30 1 BEEF N#Cc1cc(F)cc(C#Cc2csc(N)n2)c1 66104349 XVBCHFJLODWFML-UHFFFAOYSA-N 243.266 2.136 30 1 BEEF CC#CC#CC#C/C=C/C=C/CCCCO 221225568 PJFQPJRXYFAJFZ-BNFZFUHLSA-N 212.292 2.292 30 1 BEEF C=CC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1 587954627 CMQXHYHKVYQNLE-UHFFFAOYSA-N 229.283 2.125 30 1 BEEF C#CC[C@H](C)ON=C1C[C@@H]2CC[C@H](C1)N2C 13780865 BFBGBOFYCVNXOQ-WCFLWFBJSA-N 220.316 2.027 30 1 BEEF CCCC=C1OC(=O)C2=C1CC[C@@H]1O[C@H]21 2356570170 ZCTBULGQERTBEG-ONGXEEELSA-N 206.241 2.085 30 1 BEEF CC#CC#CC#CC=CCOC(=O)CC(C)C 2356601068 HOEIICCTJPXURG-UHFFFAOYSA-N 228.291 2.162 30 1 BEEF CC(=O)CC[C@H](C(C)C)[C@H]1O[C@@H]1C(C)(C)O 14485644 NZONGNWZJAITOL-UTUOFQBUSA-N 228.332 2.166 30 1 BEEF CC(=O)SCC[C@H](S)CCCCC(N)=O 32790981 WXCOTNFMLYTGPZ-SECBINFHSA-N 249.401 2.000 30 1 BEEF endogenous,in-man CCCCCCC[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618112 FCCIDBCBPCNABK-NXEZZACHSA-N 228.288 2.363 30 1 BEEF endogenous,in-man C(#CCN1[C@H]2CCC[C@H]1CC2)CC1=NOCC1 101102122 AGJHAEIJMDSYFJ-KBPBESRZSA-N 232.327 2.173 30 1 BEEF C=CC[C@H]1[C@H](C)[C@@H](C)[C@H](SO)[S@@]1=O 203403822 BWCBRBXZARMWOF-CTFIUVJVSA-N 220.359 2.498 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@@H]1/C=C/C=C/C 15148532 XMBYWWHLSMXSPA-KANVGOIPSA-N 248.278 2.392 30 1 BEEF CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCNC1 29129513 JRLQHFJOFRKAKS-ZDUSSCGKSA-N 249.745 2.005 30 1 BEEF N#Cc1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256731 PSFFHGMILUGOQY-UHFFFAOYSA-N 240.310 2.419 30 1 BEEF Nc1cc2nc(C#Cc3ccccc3)[nH]c2cc1N 587952908 BTHVXILBOHYOKC-UHFFFAOYSA-N 248.289 2.127 30 1 BEEF C=C(CO)c1ccc2c(c1C)[C@@H](C)C[C@H](O)C2=O 1857566927 AGYXMBGDBLOSSN-SDBXPKJASA-N 246.306 2.051 30 1 BEEF CC#CC#CCc1cccc(OC)c1C(=O)OC 15218709 IAKJWTWZFAUOIR-UHFFFAOYSA-N 242.274 2.051 30 1 BEEF C=C(C)[C@@H]1CCC2=C[C@@H](O)[C@H](O)[C@@H](C)[C@@H]2C1 103177163 LCKWDEKQSCSGBU-SZZQBSIJSA-N 222.328 2.277 30 1 BEEF N#CC1(C#N)[C@@H]2C=C[C@H]([C@H]3CC=C[C@H]32)C1(C#N)C#N 195476837 CYSTZUCLHDKJNU-YVECIDJPSA-N 246.273 2.062 30 1 BEEF C=C1[C@H]2[C@H]3OC(=O)C(C)=C3C(=O)C[C@@]2(C)[C@H]2C[C@@H]12 2356337547 WQYDDKKOUFICFB-UDVZWPTNSA-N 244.290 2.030 30 1 BEEF C=CCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356683177 KCPGFMKOFUYKNY-BXKDBHETSA-N 205.301 2.281 30 1 BEEF O[C@@H]1CC[C@H](/C=C\C#Cc2cccs2)OC1 13385279 QYGKLTYSOQEEBP-XSYPRPMDSA-N 234.320 2.196 30 1 BEEF COCCCNC(C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356736998 IVXKYSXXGFVGGR-GWCFXTLKSA-N 237.343 2.132 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CCC(C)=C3[C@@H](O)[C@H]12 26492206 MMSYUBUZOOUQFA-PPRJDUMRSA-N 248.322 2.211 30 1 BEEF C=C1C[C@@]2(O)OC(=O)C(C)=C2C[C@H]2C(=C)CC[C@@H]12 238749324 DQGRCZZUBUHZSI-SLEUVZQESA-N 246.306 2.481 30 1 BEEF CC(C)[C@@](C)(O)c1nc2cccc(C#N)c2[nH]1 586892365 WTROSXRRJFJTCS-CYBMUJFWSA-N 229.283 2.298 30 1 BEEF N#C[C@@H](c1cccnc1)[C@@H](SCCO)C1CC1 1772615578 MHTKCMQFMVYDGX-STQMWFEESA-N 248.351 2.193 30 1 BEEF O[C@H]1CCCO[C@@H]1C=CC#Cc1cccs1 2356380319 APPVSDMVOGIMTD-QWHCGFSZSA-N 234.320 2.196 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)C1=CC=C(C)[C@H]12 2356472074 KIZFTYZOGYUOIN-OPQSFPLASA-N 246.306 2.132 30 1 BEEF COc1cc(C=CC(O)=CC(C)=O)ccc1O 2356633351 VBKDALTZEUBYTQ-UHFFFAOYSA-N 234.251 2.445 30 1 BEEF C=C1C(=O)[C@@]2(C(=O)NCC(C)C)CC[C@@H]1C2(C)C 28396224 XYGFKZGGEVEJLS-XHDPSFHLSA-N 249.354 2.320 30 1 BEEF CC1(C)C2=C(CCCC2=O)OC(=N)[C@H]1C#N 169691328 VTUONRWGMMTBSO-SSDOTTSWSA-N 218.256 2.167 30 1 BEEF COc1ccc(Cl)cc1C#Cc1conc1O 587903233 AQFHMCQAZDLGSR-UHFFFAOYSA-N 249.653 2.442 30 1 BEEF COc1cc(/C=[N+](/[O-])C(C)(C)C)ccc1O 101102766 VQZLTHPKDYULSZ-MDWZMJQESA-N 223.272 2.129 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CCC(=C)[C@H]3C[C@H]12 105113617 GAUPAOVCTWBVKC-NTASLKFISA-N 248.322 2.211 30 1 BEEF C=C1CCCC(C)(C)[C@@]1(O)C=C[C@H](C)O 2356699452 UAZPGDNBPIYJFY-WCQYABFASA-N 210.317 2.421 30 1 BEEF ON=C(c1ccccc1O)c1ccccc1O 299838222 MKFXLOAJVWVPGD-UHFFFAOYSA-N 229.235 2.324 30 1 BEEF C=C(CN(C)C)c1nc2ccc(C(C)=O)cc2[nH]1 587189562 BEBSACSSDJIMQS-UHFFFAOYSA-N 243.310 2.340 30 1 BEEF C#CCSc1ccc(OC)c(OC)c1 957852778 IXVXUBQLSVMGPH-UHFFFAOYSA-N 208.282 2.429 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@H](C)CC3=O 13585415 HOIDSLSDZLEMRW-RKXYQDBHSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO)=C1CC=C(C)[C@@H]12 15264896 GNZYKMAGFQBGLO-UBHSHLNASA-N 246.306 2.133 30 1 BEEF N#Cc1cccc(C#Cc2cccc(F)n2)c1 84690609 HSNCZSOZYYJFJF-UHFFFAOYSA-N 222.222 2.492 30 1 BEEF C/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O 101747249 HQJDVAZXZKHTCB-RIYZIHGNSA-N 230.267 2.090 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12C[C@@H]1C(C)=CC[C@@H]13 2356449192 DNIJEKGQVSVEIX-OGMFBOKVSA-N 246.306 2.372 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@]12O 2356524179 TYZIQKYZNZGAFY-IPYPFGDCSA-N 246.306 2.276 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@@H]1/C=C/C=C\C 33807513 XMBYWWHLSMXSPA-MKJOOVGUSA-N 248.278 2.392 30 1 BEEF CCOC(=O)[C@]1(CCCc2ccccc2)CO1 40466051 SOPMCXNSCRPNRU-AWEZNQCLSA-N 234.295 2.341 30 1 BEEF C=C1[C@@H](O)[C@@H]2CC(C)(C)CC2=C(CO)C12CC2 14516038 JHBDUVWVSRZMOV-DGCLKSJQSA-N 234.339 2.422 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H]3O[C@]3(C)[C@H]21 82052046 MFXYIKGJSJSAJT-RQWGMIHLSA-N 246.306 2.228 30 1 BEEF CC1(C)[C@H]2CC[C@]3(C)OB(CCCN)O[C@]13C2 170026967 VTNYDRHLBUJZBR-WCFLWFBJSA-N 237.152 2.208 30 1 BEEF COC(=O)C1=CCC[C@@H]2CC(C(C)=O)=C[C@@H]12 2356337564 XDSHPWKVJIQSAP-BXKDBHETSA-N 220.268 2.031 30 1 BEEF C=C[C@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@H](C)C2 2356406277 SBVXFBLZBDSLKP-BQVMBELUSA-N 244.338 2.346 30 1 BEEF CC1=C2C[C@@H]3O[C@@H]3[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1 2356442015 LFNWHSXPVWSOHN-SWVWBWAISA-N 234.295 2.062 30 1 BEEF C=C1C[C@H](O)CC(C)(C)[C@H]1C=CC1=CC(=O)OC1 2356717544 UIHDTNVVJIKGAY-STQMWFEESA-N 248.322 2.379 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CC[C@H](O)[C@]3(C)CC[C@@H]12 14451982 STUGAIDUQVESQE-MEDZGJRSSA-N 248.322 2.356 30 1 BEEF C=CCNc1nc(SC)nc2ncccc12 27655859 ILFNPPDARCXXTC-UHFFFAOYSA-N 232.312 2.345 30 1 BEEF Cc1nn(C)c(C)c1C#Cc1ccccc1 84603071 HVYXVOGQMZRJOH-UHFFFAOYSA-N 210.280 2.437 30 1 BEEF C=C1[C@@H]2[C@@H](OC)[C@H]3[C@H](CCC[C@@]13C)[C@@H]2CO 85546600 AIJNIJKGHUVIFA-JJEKRJTGSA-N 222.328 2.232 30 1 BEEF biogenic,in-vitro C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@@]21C 238738346 IFXGCKRDLITNAU-HRULWKHZSA-N 246.306 2.276 30 1 BEEF C=CC[C@@](C)(N)c1nc2ccc(C#N)cc2[nH]1 587258116 YTAIJWZLXBLGCG-CYBMUJFWSA-N 226.283 2.185 30 1 BEEF CC(C)[C@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1 587258528 GBPXXIRCSLAYPA-VIFPVBQESA-N 249.705 2.139 30 1 BEEF CC#Cc1nc2cc(C(F)(F)F)ncc2[nH]1 587953729 QDVYJRMRRBQWGL-UHFFFAOYSA-N 225.173 2.348 30 1 BEEF COC[C@@H]1CCC[C@H]1c1ccc(C(=O)NO)cc1 1772600469 FSLVYYNKYSIGHI-STQMWFEESA-N 249.310 2.336 30 1 BEEF CC1(C)CCC/C(=N/N=C2NC(=O)CS2)C1 1857760954 MXYHTHLDSDDRJK-JYRVWZFOSA-N 239.344 2.162 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C[C@H](C)C3=C[C@H]12 96269582 DSTJGYCTYZXZNH-DGFVYPATSA-N 246.306 2.420 30 1 BEEF biogenic Cc1cnc2[nH]c(-c3ccc(N)c(C#N)c3)nc2c1 587250148 URYPXGOOXAZNML-UHFFFAOYSA-N 249.277 2.387 30 1 BEEF C=C(C)C#Cc1ccc2oc(CN)cc(=O)c2c1 1857608193 LXGOGMTWRIUGES-UHFFFAOYSA-N 239.274 2.179 30 1 BEEF CCC=CC=C[C@]1(C)OC(=O)C(C(C)=O)=C1O 2356868520 XCTBCLBVWJNOBK-ZDUSSCGKSA-N 236.267 2.225 30 1 BEEF CC1=C2C(=O)OC[C@@]2(C)C=C2C(=O)C(C)(C)C[C@@H]21 14613595 GIKAUSKVSNRBNF-RFAUZJTJSA-N 246.306 2.421 30 1 BEEF CCCCC[C@@H](O)C#CC#C[C@H](O)CC(C)C 473129018 DRSKNUKUKIBZIL-CABCVRRESA-N 236.355 2.341 30 1 BEEF C=CC[C@@](C)(N)c1nc2cc(Cl)cnc2[nH]1 587257471 BBQLOSMTEYMAOT-LLVKDONJSA-N 236.706 2.361 30 1 BEEF CCC=CC=C[C@@](C)(O)C1=CC(=O)C[C@H](C)N1 2356670155 BICQIIMUXNNGDO-SMDDNHRTSA-N 235.327 2.095 30 1 BEEF CC(C)(CCCC#CCn1ccnc1)C(=O)O 36242049 SJMNXTTWYMDEOO-UHFFFAOYSA-N 234.299 2.168 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 85855458 OFLYCXXPHVLOQG-WHRXGGIHSA-N 248.322 2.211 30 1 BEEF C(#Cc1cnc2c(c1)CCN2)c1ccccc1 66074435 XKYNWQQXPNSPBP-UHFFFAOYSA-N 220.275 2.449 30 1 BEEF Fc1ccccc1C#Cc1nnn2c1CCCC2 96908063 ONZQMBXEUCXUMP-UHFFFAOYSA-N 241.269 2.153 30 1 BEEF CC1(C)O[C@](C)(c2ccccc2)[C@H]2O[C@H]21 196481440 WTZYTXUYRNYYGF-NTZNESFSSA-N 204.269 2.478 30 1 BEEF CCCC(=O)[C@@H]1C(=O)CC(C)(C)CC1=NC 2356826000 HUXLIUWFIJDYDG-GFCCVEGCSA-N 223.316 2.432 30 1 BEEF C/N=C(/Cc1ccc2cc(O)ccc2c1)NC 29417020 PZJSWAQHODFHDB-UHFFFAOYSA-N 228.295 2.336 30 1 BEEF CC(=O)SCC[C@@H](S)CCCCC(N)=O 32790979 WXCOTNFMLYTGPZ-VIFPVBQESA-N 249.401 2.000 30 1 BEEF endogenous,in-man CC(=O)CC(=O)/C=C/c1ccc(OC(C)=O)cc1 1772623397 TWGDEEZMVPYRMP-ZZXKWVIFSA-N 246.262 2.173 30 1 BEEF CC(C)(C)NC[C@H](O)CON=C1CCCCC1 27708850 SMKAHGIEJDHHFH-LBPRGKRZSA-N 242.363 2.072 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@H]3C[C@@H]12 85849759 SGRJYGRCAPBLSW-KMCWBVRRSA-N 248.322 2.211 30 1 BEEF in-man Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCC=O)O2 587403926 ANGJEMINZBPBNI-SNVBAGLBSA-N 247.294 2.280 30 1 BEEF CC(=CC#CC#Cc1ccccc1)[S@](C)=O 2356573241 GIOOPHSBVDOKNU-INIZCTEOSA-N 228.316 2.324 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12 31165896 AIHKZOVNPAYCEL-KYHCNFOCSA-N 248.322 2.452 30 1 BEEF C[N+](C)(C)CCC(=O)/C=C/c1ccccc1 27431678 NGSCBXWFQYZLAQ-MDZDMXLPSA-N 218.320 2.365 30 1 BEEF C[C@H](C(=O)O)[C@@H]1CCCC[C@H](CS)C1=O 40688981 WGECAUDWTONXKZ-YIZRAAEISA-N 230.329 2.012 30 1 BEEF CN1C[C@H]2C=C(c3cncc(C#N)c3)C[C@@H](C2)C1 101576954 SMBPQHQVCQWZFD-VXGBXAGGSA-N 239.322 2.308 30 1 BEEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C 238744023 DNYGRDBARHAWAJ-YHBOFVJASA-N 248.322 2.067 30 1 BEEF C[C@H]1CC(=O)N2CCCC3=C(CC2)[C@H](CC3=O)C1 238745577 WFIQJTRPTAQLJG-MNOVXSKESA-N 247.338 2.314 30 1 BEEF CC#CC#CC#C/C=C/C=C/CCOC(C)=O 14771588 CDAZLSKIZQPQBT-HULFFUFUSA-N 226.275 2.082 30 1 BEEF O=[N+]1c2cc(/C=N/O)ccc2N(O)C12CCCC2 377816023 QUVSICMLQYFPMG-MDWZMJQESA-O 248.262 2.385 30 1 BEEF C=CC(C)(C)c1nc2cnc(Cl)[nH]c-2n1 587954393 SHQVZWNJZBGWCC-UHFFFAOYSA-N 222.679 2.422 30 1 BEEF O=C(NO)c1cccc(CNc2ccccc2)c1 96906303 VDWLMDMXGUDBPR-UHFFFAOYSA-N 242.278 2.418 30 1 BEEF C=C(CN(C)C)c1nc2c(Cl)ccnc2[nH]1 587191251 SGRSQBPMAHBTJI-UHFFFAOYSA-N 236.706 2.186 30 1 BEEF CCCC=C1OC(=O)[C@]23C=CCC[C@@]12O3 2356374228 QNHJCUSLWGNCOQ-VXGBXAGGSA-N 206.241 2.085 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)CC(=O)C[C@@H](C)C3=C[C@@H]12 14452133 DSTJGYCTYZXZNH-NALMLWMLSA-N 246.306 2.420 30 1 BEEF endogenous,in-man CC#Cc1nc2ccc(CC(=O)OCC)cc2[nH]1 587953324 KCIUNMUYFLYNTG-UHFFFAOYSA-N 242.278 2.040 30 1 BEEF O=C1CCc2cc(C#Cc3cccnc3)ccc2N1 13449992 LMUOBICMEAOSLC-UHFFFAOYSA-N 248.285 2.366 30 1 BEEF C[C@@H]1CC[C@]2(C)C=CC(=O)C=C2C=C1CO 2356729158 KKYSJNBNBZZINV-QMTHXVAHSA-N 218.296 2.407 30 1 BEEF CC#CC#C/C=C/[C@H](O)CCCCCC(C)=O 14502392 MBQRYCZVORMEPE-RZXPCSSPSA-N 232.323 2.470 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 145698176 DOTNUPYMOWSLMW-JNOVGYBNSA-N 248.322 2.067 30 1 BEEF C#C[n+]1ccn(CCCC[Si](C)(C)C)c1 195391592 GMWJCQJNRHMDAN-UHFFFAOYSA-N 221.400 2.333 30 1 BEEF C=CC(C)(C)c1nc2c(N)ccnc2[nH]1 587955724 UUZNBAZARSQZPS-UHFFFAOYSA-N 202.261 2.004 30 1 BEEF COc1ccccc1/N=C(\O)c1cc[n+](C)cc1 364613 DDWLFXSNTAMWNX-UHFFFAOYSA-O 243.286 2.156 30 3 BEEF CC(C)C[C@@H](C)/N=C(\NC#N)Nc1ccncc1 13232483 NYKRJTFZRXSWQR-LLVKDONJSA-N 245.330 2.355 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1cnc2ccccc2n1 84652009 QGUXKOQDVGSPGU-SXGWCWSVSA-N 229.283 2.358 30 1 BEEF C=CCC[C@H]1CC2(OCCO2)[C@@H]2C=CC(=O)[C@H]12 169350692 ZUEFKCPDRWDIOS-DMDPSCGWSA-N 234.295 2.087 30 1 BEEF C1#CCOc2cccc(c2)OCC#CC=C1 253668098 WTPBSYUHOQTKEZ-UHFFFAOYSA-N 210.232 2.021 30 1 BEEF C=C[C@H](OC(C)=O)c1cccc(OC(C)=O)c1 28342297 RJCMPHWISJEADP-ZDUSSCGKSA-N 234.251 2.402 30 1 BEEF NC[C@H]1C[C@@H]1c1cccc(C#CCCCCO)c1 40913335 IVSQEGDZORYTHD-HZPDHXFCSA-N 243.350 2.263 30 1 BEEF C#C[C@@H](O)CCCCCCC/N=[N+](\[O-])C=C 1857546532 LKJOCTNJRSEVFS-HUTFPVNGSA-N 224.304 2.427 30 1 BEEF O=C(Cc1ccsc1-c1ccccc1)NO 186610 BAMGMLIGVKFSBR-UHFFFAOYSA-N 233.292 2.463 30 3 BEEF Cc1ccc(-c2nc3ncc[nH]c-3n2)cc1C#N 587189129 YOOCWODCMVDJQZ-UHFFFAOYSA-N 235.250 2.152 30 1 BEEF C=C1C(=O)C(C)=C([C@@H](C)CC)[C@H]1C(=O)O 2356796225 MZCVJQJMKGISLR-WKEGUHRASA-N 208.257 2.189 30 1 BEEF C=CCCCC=C(C(=O)O)[C@@H](C)C(=O)O 2356871109 XXJJXRVXYCYMBK-MRVPVSSYSA-N 212.245 2.074 30 1 BEEF COc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1 34381051 ORMAPJWECRKKAC-LCYFTJDESA-N 207.273 2.423 30 1 BEEF C=C/C=C1\C=C(C)C2(CC2)[C@](C)(O)C1=O 25980734 AVNTUXBWVZOFGI-SBKJXLNCSA-N 204.269 2.159 30 1 BEEF N/C(=N\[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C[C@H]2CC[C@H]1C2 204068259 BUMBJLLNFQQQKG-LQSBQDLSSA-N 247.386 2.268 30 1 BEEF C=C(CN(C)C)c1nc2ccc(Cl)nc2[nH]1 587189646 CBTMHRBISVTEJY-UHFFFAOYSA-N 236.706 2.186 30 1 BEEF COC1=CC(=O)O[C@H](c2cccc(C#N)c2)C1 36373452 GHMBGJLLTRBFDW-LBPRGKRZSA-N 229.235 2.077 30 3 BEEF O=C(O)CO/N=C1\C=Cc2cc(Cl)ccc21 169332825 GWLHOEHBVZSAJV-JLHYYAGUSA-N 237.642 2.172 30 1 BEEF C=C[C@H]1C[C@H]2C=C(C)CO[P@@](=O)(O2)O1 195480518 IHPBTAQLESIOSF-ATEUNZGCSA-N 216.173 2.431 30 1 BEEF CC(=O)C1=CC(=O)[C@]2(C)CCC[C@](C)(O)[C@H]2C1 238761647 PWULEKRDNJYHCH-YUTCNCBUSA-N 236.311 2.032 30 1 BEEF N#Cc1cc(O)cc(-c2nc3cccnc3[nH]2)c1 587189780 DUGIQCKYYPWUAX-UHFFFAOYSA-N 236.234 2.202 30 1 BEEF CC#Cc1nc2ccnc(Br)c2[nH]1 587953760 RAWSQGSXCHRWDQ-UHFFFAOYSA-N 236.072 2.092 30 1 BEEF N#Cc1ccc(-c2cccc3ncnn23)cc1F 1240151648 CUZZZFBECBOGRY-UHFFFAOYSA-N 238.225 2.407 30 1 BEEF CC(=O)C=C(O)C=Cc1ccc(O)cc1 2356454353 IWINXMWZYVGFKC-UHFFFAOYSA-N 204.225 2.436 30 1 BEEF CCNc1cnc2[nH]c3cnc(C#N)cc3c2c1 117457032 KXBKUUKYZODBMK-UHFFFAOYSA-N 237.266 2.415 30 1 BEEF C[C@@H]1CC(=O)N2CCCC3=C(CC2)[C@H](CC3=O)C1 263638634 WFIQJTRPTAQLJG-QWRGUYRKSA-N 247.338 2.314 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CC[C@@]34O[C@H](C[C@@H]4C)[C@H]12 15160871 ODFBJXAIVIOXCZ-WTNMTXSWSA-N 246.306 2.372 30 1 BEEF C=C1CCC[C@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@H]1[C@H]2O 40380204 RVRGUBAZBPVMKB-RMRHIDDWSA-N 248.322 2.356 30 1 BEEF C#CCC#CCN/N=C/Cc1cccc(Cl)c1 44430616 GKURHYVAOXUAHN-GZTJUZNOSA-N 244.725 2.485 30 1 BEEF O/N=C/c1ccc(-c2cc(O)cc(O)c2)cc1O 64479756 RFUHYBGHIJSEHB-VGOFMYFVSA-N 245.234 2.279 30 1 BEEF CCCCCCC[C@@H]1C[C@@H](C(=O)O)C(=O)O1 95618114 FCCIDBCBPCNABK-ZJUUUORDSA-N 228.288 2.363 30 1 BEEF endogenous,in-man C=C(CCC(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]1C 2356696763 PLTWWOSCVCHERF-MDZLAQPJSA-N 226.316 2.293 30 1 BEEF CC/C(C)=C1\CC[C@H](CN2CCOCC2)C1=O 17210443 FYVOIWJVOMFMIP-RVROTUBLSA-N 237.343 2.024 30 1 BEEF C=C1C=C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C 2356515282 JCYJAIZLQCIHBH-RUVDQYEXSA-N 246.306 2.131 30 1 BEEF CC(=O)CC(=O)C1=C(C)C[C@H](O)CC1(C)C 14487678 YXFUZWMZCJEIRZ-JTQLQIEISA-N 224.300 2.032 30 1 BEEF C=C(C)[C@H]1Cc2cc(C(=O)OC)ccc2O1 33830720 AMYPKJBHUVIYPY-GFCCVEGCSA-N 218.252 2.353 30 1 BEEF biogenic,in-vitro C#Cc1cccc(-c2nc3cncnc3[nH]2)c1 586880212 MBTNUZVJORSRRE-UHFFFAOYSA-N 220.235 2.001 30 1 BEEF Cc1cc(C(=O)C=CC=CCO)c(O)c(C)c1O 2356378812 AWKLTCRRBNVENE-UHFFFAOYSA-N 248.278 2.002 30 1 BEEF CC(=O)OC=C(C)[C@@H]1CC[C@H](C)[C@@H]1C=O 2356483707 UEUJPLMGCWARDU-UWJYBYFXSA-N 210.273 2.315 30 1 BEEF C#CCNCC(=C)c1ccc(F)c(F)c1 299855568 BKVBOVKOPPLVTG-UHFFFAOYSA-N 207.223 2.201 30 1 BEEF C=C(CN(C)C)c1nc2cc(Cl)cnc2[nH]1 587190505 KQTRGDQKMVPFMX-UHFFFAOYSA-N 236.706 2.186 30 1 BEEF O=C1C=C(NCCC2CC2)C(=O)c2ccccc21 1911570348 LEAIRCBFNSQWCZ-UHFFFAOYSA-N 241.290 2.339 30 1 BEEF CC=CC(=O)c1c(OC)cc(O)c(CC)c1O 2356585053 BRDWSHDBOUZLKP-UHFFFAOYSA-N 236.267 2.428 30 1 BEEF CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCC[C@H]21 26751545 FRPFDONKAHIRLY-SRVKXCTJSA-N 222.284 2.254 30 1 BEEF N#CN/C(=N\c1ccccc1)c1ccccn1 26994172 USIDLHFTIVIMHD-UHFFFAOYSA-N 222.251 2.231 30 1 BEEF C#C[C@@H](O)C=CCCCCCCC=C[C@@H](O)C#C 2356337421 YUTFLVQSQJNSGY-IYBDPMFKSA-N 246.350 2.428 30 1 BEEF CC=CC#CC#Cc1ccc(CO)s1 2356583549 XFCGMIGOOIZCKE-UHFFFAOYSA-N 202.278 2.171 30 1 BEEF COC(=O)C1=CCC[C@H]2CC(C(C)=O)=C[C@@H]12 2356337566 XDSHPWKVJIQSAP-JOYOIKCWSA-N 220.268 2.031 30 1 BEEF O=[N+]([O-])c1ccccc1/C=N/Nc1nccs1 15923661 ZQBDDCZJHGZECJ-KPKJPENVSA-N 248.267 2.497 30 1 BEEF C[C@@H]1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@]2(C)C(=O)C=C[C@H]12 17060634 DVCXNIHYLQWNNZ-QBZZKDQPSA-N 248.322 2.355 30 1 BEEF C[C@@]1(C=O)CC(=O)c2ccc3c(c2O1)CCCC3 587520596 AHYCUQQAQOUURO-HNNXBMFYSA-N 244.290 2.488 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@@H]2C(=C)CC[C@H]12 103277689 JACOXIUOTHSYLC-HTOAHKCRSA-N 248.322 2.069 30 1 BEEF CC1=CC(=O)C2=C(C)CCC3=C(C)C(=O)O[C@@H]3[C@@H]12 14619540 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2.121 30 1 BEEF CC(C)(C)C1=CC(=O)C(Br)=CC1=O 196291701 NTMPXCVVVHLEOJ-UHFFFAOYSA-N 243.100 2.390 30 1 BEEF C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]23O[C@]2(C)CC[C@@H]13 238771967 PMSRALCKSSJQPQ-NUNXZZDCSA-N 246.306 2.372 30 1 BEEF CC(C)(C)[C@H](N)c1nc2cccc(C#N)c2[nH]1 587258485 DODOYYBUSAYDRO-LLVKDONJSA-N 228.299 2.480 30 1 BEEF C=C1CC[C@H]2C(=C)CCC3=C(CO)C(=O)O[C@@H]3[C@H]12 2356291734 CMPZBFBDBMEUEV-GDLCADMTSA-N 246.306 2.133 30 1 BEEF CCS/C(N)=N/c1cccc(C(=O)O)c1 13762679 MNGZPBQSTWILEV-UHFFFAOYSA-N 224.285 2.084 30 1 BEEF C=C(C(=O)c1ccccc1)n1ccccc1=O 29317607 LDNZAPNVHAYNIT-UHFFFAOYSA-N 225.247 2.202 30 1 BEEF CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1 40566929 SXTHGTCBVVQWGY-ZIAGYGMSSA-N 232.279 2.116 30 1 BEEF COc1cc2oc(=O)ccc2cc1/C=C\C(C)=O 95918811 GSVYFPMXLIFUDJ-ARJAWSKDSA-N 244.246 2.404 30 1 BEEF biogenic,in-vitro N/N=C/Cc1ccc(Cl)cc1Cl 103206672 AQHRZDBZBINLEJ-UUILKARUSA-N 203.072 2.480 30 1 BEEF C=CC[C@@H]1[C@H](C)[C@H](C)[C@@H](SO)[S@]1=O 205259921 BWCBRBXZARMWOF-WLCRQAFUSA-N 220.359 2.498 30 1 BEEF CC#CC#CC#C/C=C\C=C\CCCC=O 221258511 JEDFTXRPBCYSRQ-QNRZBPGKSA-N 210.276 2.498 30 1 BEEF CS/C(C)=C/C#C/C=C1/C=CC(=O)O1 238748812 SAUCIODDYUECKP-POQLCMLLSA-N 206.266 2.254 30 1 BEEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@H]3[C@@]2(O)OC 2356363224 KVDNDRKELNLBLO-OFTGVCEQSA-N 208.301 2.334 30 1 BEEF CNc1cc(-c2ccc(CC#N)cc2)ncn1 61897152 XAWDOXJDXVCBLA-UHFFFAOYSA-N 224.267 2.251 30 3 BEEF C=C1C(=O)O[C@H](C)[C@@H]1c1ccc([N+](=O)[O-])cc1 45303274 WPXPQLYDUCEQPQ-LDYMZIIASA-N 233.223 2.180 30 1 BEEF N#Cc1ccc(-c2nc3cnncc3[nH]2)cc1F 587143277 PMQOOSZPWDWZSE-UHFFFAOYSA-N 239.213 2.031 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@H]3C[C@@H]12 2356510076 NDQHUIYPUSKCIU-CDIFYPATSA-N 248.322 2.500 30 1 BEEF CCC=CC[C@H]1C(=O)C=C[C@H]1CC(=O)OC 2356573554 RRZQRPDFHNQSJD-WDEREUQCSA-N 222.284 2.277 30 1 BEEF COc1cc2c(cc1OC)/C(=C/C(C)=O)OC2 95569588 SJEROJOWFJETHZ-WCIBSUBMSA-N 234.251 2.164 30 3 BEEF CC(C)(C)C#C/C=C/CNCc1ccc(O)nc1 29241965 ZQEJKHNHKFEWKM-GQCTYLIASA-N 244.338 2.483 30 1 BEEF C=C(C)[C@H]1CCC2=C(C1)[C@H](C)[C@H](O)[C@H](O)C2 104876571 XSCYYIVXGBKTOC-ZNIXKSQXSA-N 222.328 2.421 30 1 BEEF CC(=O)C1=C(C)OC(=N)[C@H](C#N)[C@@H]1c1ccco1 169687663 QKMQQJBCGOZSKL-BXKDBHETSA-N 244.250 2.373 30 1 BEEF CCC[C@@H](O)C#CCOCc1ccccc1 73198199 AGHVCYVFRKPETR-CQSZACIVSA-N 218.296 2.368 30 1 BEEF CCCCCC1=C(O)C(=O)C=C(OC)C1=O 103223586 FBMXTRQNDXOPJU-UHFFFAOYSA-N 224.256 2.061 30 1 BEEF Cc1nccn1C(=S)SCCCC#N 103287139 JVMSHZCHUAUBNS-UHFFFAOYSA-N 225.342 2.362 30 1 BEEF CCCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O 14972735 CIAJCIKDDKGJBP-UHFFFAOYSA-N 244.722 2.230 30 1 BEEF in-vivo CCCC/N=C(\N)Nc1nncc2ccccc12 27903948 PYOBTAPFMUJLAP-UHFFFAOYSA-N 243.314 2.157 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)CC=C(C)[C@H]21 85855725 OMUMNAXQLMCEOO-SFDCQRBFSA-N 246.306 2.132 30 1 BEEF C=C(C)[C@@H]1Cc2cc(C(C)=O)c(O)c(OC)c2O1 5158365 IRBPQIXYOCSHLL-NSHDSACASA-N 248.278 2.483 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)[C@H]3C[C@@H]12 25987079 FUJHTQQGDLWDFW-UZWIWUQPSA-N 234.295 2.254 30 1 BEEF CCc1nc(Cl)c(C#N)c(SC)n1 27766596 PVZCOSBAOSUUEL-UHFFFAOYSA-N 213.693 2.286 30 1 BEEF O[C@@H]1CCCO[C@H]1C=CC#Cc1cccs1 2356380318 APPVSDMVOGIMTD-OLZOCXBDSA-N 234.320 2.196 30 1 BEEF C[C@@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@H]2C)[C@@]1(C)CO 2356798524 SPWVRCPZVAYVRO-WYQPMACSSA-N 234.339 2.422 30 1 BEEF Cn1c(C=O)c(C#CC(C)(C)O)c2ccccc21 36388874 WLXCXULAZOPSRO-UHFFFAOYSA-N 241.290 2.113 30 3 BEEF CCC(=C1C(=O)CCCC1=O)N1CCCC1 4179086 ODZVBZNAHJUJHE-UHFFFAOYSA-N 221.300 2.068 30 1 BEEF C[C@H](C(=O)O)[C@H]1CCCC[C@@H](CS)C1=O 13599958 WGECAUDWTONXKZ-XHNCKOQMSA-N 230.329 2.012 30 1 BEEF CC(C)NC[C@H](O)CON=C(C(C)C)C(C)C 29338991 XNJXFNHWGCKLLC-LBPRGKRZSA-N 244.379 2.030 30 1 BEEF C(#Cc1n[nH]c2ccccc12)c1ccncc1 66263693 SHPLHKPOBQVQPG-UHFFFAOYSA-N 219.247 2.358 30 1 BEEF C[N+]1([C@H](Cc2ccccc2)C(=O)O)CCCCC1 140498183 XWYOBEJXLCHPPJ-CQSZACIVSA-O 248.346 2.313 30 1 BEEF CCCC1=C(C[C@@]2(C)O[C@H]2C)COC1=O 2356718819 HGCDQKTVALTDFU-QPUJVOFHSA-N 210.273 2.207 30 1 BEEF C[C@H]1CC[C@]2(C)C=CC(=O)C=C2C=C1CO 2356729157 KKYSJNBNBZZINV-IINYFYTJSA-N 218.296 2.407 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CC[C@]12O 14452231 XMPDAVDYIOMTLX-CFVMTHIKSA-N 248.322 2.500 30 1 BEEF C=CCO[S@@](=O)OCC=CSCC=C 2356441245 LTVQYCROEGCVCY-CQSZACIVSA-N 234.342 2.217 30 1 BEEF CC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 6037751 FJKWKEZAHVWIOR-HKKIIAMESA-N 248.322 2.355 30 1 BEEF in-man C[C@@H](/N=C(/NC#N)Nc1cccnc1)C(C)(C)C 13600751 YJCUMRGFIIKHFP-SNVBAGLBSA-N 245.330 2.355 30 1 BEEF C=C1CO[C@@H]2Oc3ccc4ccc(=O)oc4c3[C@H]12 14594100 LBKZVXDBYGRCRP-SMDDNHRTSA-N 242.230 2.182 30 1 BEEF CC(C)(O)C#C[C@@](C)(O)c1ccc(Cl)cc1 169343462 NCIGHWGBMRBXPT-CYBMUJFWSA-N 238.714 2.322 30 1 BEEF CC1(C)C2=C(CCCC2=O)OC(=N)[C@@H]1C#N 169691327 VTUONRWGMMTBSO-ZETCQYMHSA-N 218.256 2.167 30 1 BEEF CC1=CC[C@@]23O[C@]2(C)CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]13 31165878 CBRKCJOSZHRKFH-NJTCAMEISA-N 248.322 2.452 30 1 BEEF C=C[C@H]1C(=C)C(=O)Oc2cc3c(cc21)OCO3 84671649 BBAAGXJXKJRUPQ-QMMMGPOBSA-N 230.219 2.160 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC=C(C)[C@H]3C[C@@H]12 85849749 SGRJYGRCAPBLSW-PFFFPCNUSA-N 248.322 2.211 30 1 BEEF in-man O=C1C=CC(=O)c2c1ccc1c2OCC=C1 169350647 KRJJVHGOTYJZFJ-UHFFFAOYSA-N 212.204 2.027 30 1 BEEF CC#CC#CC=C[C@@H](O)CCCCCC(C)=O 2356736763 MBQRYCZVORMEPE-OAHLLOKOSA-N 232.323 2.470 30 1 BEEF C#CC#CCC/C=C/C=C/C(=O)NCC(C)C 31163049 PSAKYIJFKFCZFO-HULFFUFUSA-N 229.323 2.288 30 1 BEEF C#C[C@H](CCC)OCN1C=CN(C)/C1=C\N=O 221053063 IHKTVXKNZKFQCW-LWMMSDEHSA-N 235.287 2.046 30 1 BEEF CCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1 1857533940 JTILRPAQNASSOH-CMDGGOBGSA-N 235.258 2.043 30 1 BEEF O=C(O)C=CC#CCCCCCCCC(=O)O 2356734789 UXNRQWGDQOCUDJ-UHFFFAOYSA-N 238.283 2.446 30 1 BEEF CC(=O)O/C=C(\C)[C@H]1CC[C@H](C)[C@@H]1C=O 238734499 UEUJPLMGCWARDU-NYIFNLQUSA-N 210.273 2.315 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC=C(C)[C@H]21 238755257 PLSSEPIRACGCBO-DKBOKBLXSA-N 248.322 2.211 30 1 BEEF C=C1[C@H]2C[C@@H](C[C@H]2CO)[C@@]1(C)CCC=O 2356611920 NWUPGTXURLYYPJ-LOWDOPEQSA-N 208.301 2.176 30 1 BEEF N#Cc1cc(F)cc(C#Cc2cccc(C#N)n2)c1 84452205 DUKGFMFYZDDUHV-UHFFFAOYSA-N 247.232 2.364 30 1 BEEF COc1ccc(NC(=O)/N=C2\CCCN2C)cc1 169315536 JSPWYUQHMJYZTF-NTCAYCPXSA-N 247.298 2.351 30 1 BEEF C=C1C(=O)Oc2ccccc2[C@@H]1CC(C)=O 1772633812 DPMASLJIZRDMMP-LLVKDONJSA-N 216.236 2.225 30 1 BEEF CCCCCCCc1nc(O)cc(O)n1 653825410 PIZZYTFFGVZGFW-UHFFFAOYSA-N 210.277 2.401 30 1 BEEF CC1=C[C@@H]2C3=C(C)C(=O)O[C@@H]3C[C@@H](C)[C@H]2CC1=O 2356690757 JCTYUEGJVULBEI-DRYIUFOISA-N 246.306 2.420 30 1 BEEF CC(C)=CCCC(=O)[C@H]1CC(=O)C(C)=C[C@H]1O 2356696649 JNUNRBYCGBPDEZ-BXUZGUMPSA-N 236.311 2.198 30 1 BEEF N#CC1(C#N)[C@@H]2C=C[C@@H]([C@H]3CC=C[C@H]32)C1(C#N)C#N 1664463 CYSTZUCLHDKJNU-XQHKEYJVSA-N 246.273 2.062 30 1 BEEF C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO 14449970 HSQGKUXJNORVJE-KCQAQPDRSA-N 248.322 2.379 30 1 BEEF C[C@@H]1CCC/C1=N/Nc1nc(C(=O)O)cs1 101872591 POKCKRVDAQHLEN-CVUAEOEKSA-N 239.300 2.429 30 1 BEEF CC1=CC[C@@H]2[C@@H](C)CC(=O)C3=C(C)C(=O)O[C@@H]1[C@H]32 238786655 GSNXYVKGBWUYDH-HNGHSSNUSA-N 246.306 2.420 30 1 BEEF CC#CC#C/C=C\C=C/C=C\[C@H](O)CC 238787656 QWNVJEWONPARKL-YJPOYFFESA-N 200.281 2.453 30 1 BEEF C=C1CC[C@@H]2C(=C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 257494517 NMUKFBVCUMTQOB-NFTYFPCCSA-N 248.322 2.067 30 1 BEEF endogenous,in-man N#C[C@H](c1ccncc1)[C@H](SCCO)C1CC1 1772582432 LVJYNIOJMSZKBT-CHWSQXEVSA-N 248.351 2.193 30 1 BEEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)C#N)O2 587386756 LZURTVKRHZAYCN-YMTOWFKASA-N 244.294 2.461 30 1 BEEF O=C1C=Cc2ccc3c(c2C1=O)CCCC3 13821934 GEPDWFWEEIMFMO-UHFFFAOYSA-N 212.248 2.344 30 1 BEEF CC(=O)CC[C@@H]1C(C)(C)CC(=O)C[C@@]12CO2 39119830 LSAACIBJDUOIGO-DGCLKSJQSA-N 224.300 2.130 30 1 BEEF CC[N+]1(CC)CCN(c2cccc(C#N)c2)CC1 653788932 CMDWJCATGHITPU-UHFFFAOYSA-N 244.362 2.235 30 1 BEEF CC1=CC(=O)CC[C@]2(C)[C@@H](OC=O)CC[C@H]12 5757610 GNWMWSKEAPGFAI-AGIUHOORSA-N 222.284 2.254 30 1 BEEF CC(C)NC[C@@H](O)CON=C(C(C)C)C(C)C 29338987 XNJXFNHWGCKLLC-GFCCVEGCSA-N 244.379 2.030 30 1 BEEF CO/C(=N\N=C(/C)C(F)(F)F)c1ccncc1 6004450 XJKVSDKVUUZIOZ-YKYPLBCCSA-N 245.204 2.413 30 1 BEEF C#CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1 1567557 CJRRJXTZRXMUPC-ZHACJKMWSA-N 231.270 2.369 30 1 BEEF C=C1[C@H](CO)[C@H]2[C@@H](C(C)C)CC[C@@]1(C)[C@@H]2CO 2356340234 KFSUHYMYSGYWGI-XLWJZTARSA-N 238.371 2.462 30 1 BEEF C#Cc1ccc(C=C[C@@H]2O[C@@H]2CCCO)s1 2356410599 PHWIFPASRGPSFU-OLZOCXBDSA-N 234.320 2.283 30 1 BEEF C[C@@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)NO 13649063 JHEGDBXEWZGMDP-KSBSHMNSSA-N 248.307 2.251 30 1 BEEF C#CCCOCN1C=CN(C(C)(C)C)/C1=C\N=O 221051984 NVVDQQQAUVJSNL-BENRWUELSA-N 249.314 2.436 30 1 BEEF C=C1CCC[C@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 238772405 OAXKIRPCKWQWOQ-MISXGVKJSA-N 234.295 2.315 30 1 BEEF C#CCNCc1coc(-c2ccccc2C)n1 72183601 JNIJZSUMBBYLTJ-UHFFFAOYSA-N 226.279 2.373 30 1 BEEF N#Cc1cccc2[nH]c(/C=C/C=C\C(=O)O)nc12 587967779 JLUKZUNVUBIQJO-QSZGNJFKSA-N 239.234 2.089 30 1 BEEF CC(C)C[C@H](C)/N=C(\NC#N)Nc1ccncc1 13232488 NYKRJTFZRXSWQR-NSHDSACASA-N 245.330 2.355 30 1 BEEF C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 14619388 VPYYTRFLULKROP-CORIIIEPSA-N 244.290 2.340 30 1 BEEF Fc1cnc2[nH]c(C#Cc3ccccc3)nc2c1 587953795 ULVSQHUFHOCZNB-UHFFFAOYSA-N 237.237 2.497 30 1 BEEF CC#Cc1nc2cc(OC)c(F)cc2[nH]1 587953852 VDPJKJAVBVTJBQ-UHFFFAOYSA-N 204.204 2.082 30 1 BEEF C#CCN/N=C/Cc1ccccc1Cl 40979926 MOURDMFPLAJGDV-NTEUORMPSA-N 206.676 2.091 30 1 BEEF C[C@@H]1CC[C@@]2(C)CCC(=O)C=C2[C@@]1(C)O 238773826 FUAIEJHTNGUVMF-ICCXJUOJSA-N 208.301 2.463 30 1 BEEF COc1ccc(Cl)cc1C#Cc1ccnn1C 587911778 QWVRKISJIYQWTI-UHFFFAOYSA-N 246.697 2.482 30 1 BEEF C/N=C(\S)[C@@]1(c2cccnn2)CCCS1 26733843 ZLLXHMAAZDNXQV-JTQLQIEISA-N 239.369 2.157 30 1 BEEF CCOC(=O)[C@H](C#N)/C=N/c1ccccc1OC 36383875 ZRTZKHHQCGJFDM-KXUVPBGPSA-N 246.266 2.100 30 1 BEEF O=C1C=C(NC2CCCC2)C(=O)c2ccccc21 103088425 ZFPKKKWTKDHCEU-UHFFFAOYSA-N 241.290 2.482 30 1 BEEF CC(C)=CCC1=C(C)C(=O)C(O)=C(O)C1=O 117643288 YTQFEOACBUUXOT-UHFFFAOYSA-N 222.240 2.139 30 1 BEEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@H]1C[C@]2(C)O 2356785146 RSIQTXGNWBKCNL-CRWXNKLISA-N 222.328 2.421 30 1 BEEF CC1=CC(=O)[C@]2(C(=O)C1=O)[C@@H](C)CC[C@@H]2C(C)C 2356806305 AFVDYMFHZHCPNX-RWSFTLGLSA-N 248.322 2.342 30 1 BEEF O=C(/C=C/C=C/C=C/c1ccccc1)NO 3817858 DBBYYRWVNDQECM-CDWOPPGASA-N 215.252 2.318 30 1 BEEF CCCN1CCO[C@H](c2cc(O)cc(C#N)c2)C1 28957430 JQYNCOPZIHLBIW-AWEZNQCLSA-N 246.310 2.047 30 1 BEEF CC(C)(C)/[N+]([O-])=C/c1ccc2c(c1)OCO2 34381227 JMJDVDWVBUEBBW-QPEQYQDCSA-N 221.256 2.143 30 1 BEEF CC(=O)/C=C/C[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1 14492783 OHLCBSGAOWYVLZ-BSWNYTGASA-N 236.311 2.198 30 1 BEEF CC1=CCC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](C1=O)[C@@H]1C[C@@]13C 238738925 DTEGLWIVCXHONU-MBVZUPLLSA-N 246.306 2.109 30 1 BEEF COC(=O)CC[C@]1(C)[C@H]2CC[C@H]1/C(=N/O)C2 254135642 RPPHEBMIMZESDZ-FOMWSORYSA-N 225.288 2.206 30 1 BEEF C#CCCOCN1C=CN(C(C)(C)C)C1=CN=O 1857573128 NVVDQQQAUVJSNL-UHFFFAOYSA-N 249.314 2.436 30 1 BEEF CC#Cc1ccc(C=CC(=O)OC)s1 2356481674 XXSPOWNRZKCIRF-UHFFFAOYSA-N 206.266 2.306 30 1 BEEF C#C[C@@H]1[C@H]2O[C@H]2c2ccccc2N1C(=O)OCC 26277804 JHQRMRBQIJWSGA-KGYLQXTDSA-N 243.262 2.105 30 1 BEEF C=C1C(=O)O[C@H](c2ccc(OC)cc2)[C@@H]1C 40402485 JROMYRDSGVZCRC-PELKAZGASA-N 218.252 2.485 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@@]21C 254112455 DVCXNIHYLQWNNZ-MQMSNWMVSA-N 248.322 2.355 30 1 BEEF C=C1CC[C@H]2C(=C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 257494516 NMUKFBVCUMTQOB-KKKKKVIPSA-N 248.322 2.067 30 1 BEEF endogenous,in-man N#CCC(=O)c1coc2cc(C#N)ccc12 587278481 HMIKFDPCMJCSAE-UHFFFAOYSA-N 210.192 2.401 30 1 BEEF CN(C)C(=O)/C=C/C(=O)c1cccc(Cl)c1 1857616286 OUFWEOSJMBQMRL-VOTSOKGWSA-N 237.686 2.167 30 1 BEEF C#CCN/N=C/Cc1ccc(Cl)cc1 40379730 BZPKCPREJWHSAE-NTEUORMPSA-N 206.676 2.091 30 1 BEEF C/C(=C\C#CC#Cc1ccccc1)[S@@](C)=O 204837346 GIOOPHSBVDOKNU-LRFDDAOPSA-N 228.316 2.324 30 1 BEEF CCCC=C(CC)C(=O)C[C@@H](O)C(=O)CC 2356590161 FORDTPYVXPUZAX-CYBMUJFWSA-N 226.316 2.422 30 1 BEEF CC#CC#C/C=C/C=C/C=C/[C@H](O)CC 238782537 QWNVJEWONPARKL-XZODYDLSSA-N 200.281 2.453 30 1 BEEF C/C1=C\CC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H](C1=O)[C@@H]3C4(C)C 238783366 OKZHLNWYFSWUMD-IDTJOYLFSA-N 246.306 2.109 30 1 BEEF N#Cc1ccc2c(c1)CN(c1cccnc1)C2=O 1911572282 UDYMRAJOTAPFBC-UHFFFAOYSA-N 235.246 2.114 30 1 BEEF C[C@@H]1C[C@H](O[C@@H]2C=CC(=O)[C@H](C)C2)C=CC1=O 2356495687 AJRXCMFONRLPJH-DDHJBXDOSA-N 234.295 2.070 30 1 BEEF CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=CC1=O 238779778 PNXMEBIHNJQEAZ-HTRCEHHLSA-N 206.241 2.266 30 1 BEEF N#C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccccc12 653915611 CEYYUSRMTXYKIV-YOLKCXPHSA-N 236.274 2.222 30 1 BEEF C#C[C@H](CCC)OCN1C=CN(C)C1=CN=O 1857621939 IHKTVXKNZKFQCW-LLVKDONJSA-N 235.287 2.046 30 1 BEEF C=CCSc1nn(CC=C)cc2ncnc1-2 1652368 ITWNXMYDTSOYFI-UHFFFAOYSA-N 232.312 2.242 30 1 BEEF C=C(C(=O)c1ccc(Cl)cc1)n1cncn1 29253746 VCRNAYLEZMGAHK-UHFFFAOYSA-N 233.658 2.285 30 1 BEEF C=C1C(=O)O[C@]23[C@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@H]13 102477562 QWQSMEDUZQDVLA-FWDFRRTGSA-N 248.322 2.452 30 1 BEEF C=CCc1c(O)c2ccccc2oc1=O 103260336 BCCWACMEIIKOKZ-UHFFFAOYSA-N 202.209 2.227 30 1 BEEF C=CC(C)(C)c1nc2c(Cl)ncnc2[nH]1 587954537 ZCNQNOKVYGQVPN-UHFFFAOYSA-N 222.679 2.470 30 1 BEEF C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@H]12 2356291736 CMPZBFBDBMEUEV-SWHYSGLUSA-N 246.306 2.133 30 1 BEEF CC(=O)OC=C(C)[C@@H]1CC[C@@H](C)[C@@H]1C=O 2356483708 UEUJPLMGCWARDU-ZHAHWJHGSA-N 210.273 2.315 30 1 BEEF CC#CC(=CC=C1C=CC(=O)O1)SC 2356532283 VQJXZKMGAGIGRM-UHFFFAOYSA-N 206.266 2.254 30 1 BEEF CCC1=CO[C@@H]2CCC(=N)CCC(=N)[C@@H]2C1=O 2356634356 DZSCVALJWRMQLU-NEPJUHHUSA-N 234.299 2.478 30 1 BEEF C=CCc1cccc2nc(CC3OCCO3)[nH]c12 586907092 DCLLRTVGJZPKJE-UHFFFAOYSA-N 244.294 2.207 30 1 BEEF CCc1c(CC#N)[nH]c2c(C(=O)O)cccc12 587638482 QOJFQLMCRDOIAM-UHFFFAOYSA-N 228.251 2.495 30 1 BEEF C#CC[C@H](C)ON=C1C[C@@H]2CC[C@@H](C1)N2C 102158359 BFBGBOFYCVNXOQ-DRZSPHRISA-N 220.316 2.027 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(CO)[C@H]3C[C@H]12 238735942 XTXMCNZHWZDAGN-RGCMKSIDSA-N 248.322 2.213 30 1 BEEF CC(C)C[C@H](O)C#CC#C[C@@H](O)C1CCCCC1 473131810 PGQLZZINOYJSRO-HZPDHXFCSA-N 248.366 2.341 30 1 BEEF C=CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC1(C)C 2356311072 GZPUIKJCABFTKK-VHSXEESVSA-N 212.289 2.308 30 1 BEEF CC1(C)CC=CC(=O)[C@H]1CCC1=C[C@@H](O)CC1=O 2356786925 TUBSTDLRDGVTRW-VXGBXAGGSA-N 248.322 2.198 30 1 BEEF CN1CCC2(CC1)OC=C(c1ccccc1)C2=O 26289988 NOLDRBWIZVYXBC-UHFFFAOYSA-N 243.306 2.091 30 1 BEEF C=C(C)C(=O)O[C@H]1C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21 100050684 APJQZXPTPACCNB-IEECTRCBSA-N 216.280 2.482 30 1 BEEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)O 2356861923 UVBOLVXQLDACCM-QPUJVOFHSA-N 208.257 2.023 30 1 BEEF C#CCn1c(C(=O)OC)cc2cc(F)ccc21 1911571067 KIGUACSJUBHWLS-UHFFFAOYSA-N 231.226 2.200 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(C)[C@@]3(O)C[C@@H]12 2356779556 AJJJWHWLQMMCLC-NEBZKDRISA-N 248.322 2.356 30 1 BEEF C/C=C/C#CC(=O)c1ccc(/C=C\C(=O)O)o1 14884871 DMVOIMZYBMLJHN-XKURDXHJSA-N 230.219 2.140 30 1 BEEF endogenous,in-man CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@H](O)[C@H]2C)C1 85725362 GBUDXEBRIWMUIF-ZJNJWXDTSA-N 208.301 2.319 30 1 BEEF in-man C=C(C)[C@@H]1COc2ccc(C(=O)O)c(O)c21 13461680 HVHPDAITWKQVGK-QMMMGPOBSA-N 220.224 2.143 30 1 BEEF biogenic Cc1cc(C#Cc2ccccc2)cc(=O)o1 27103230 NWTHBCFWDMBJDA-UHFFFAOYSA-N 210.232 2.348 30 1 BEEF N#Cc1ccc2[nH]c(-c3cccnc3)cc(=O)c2c1 66258782 HKAKNYQSJOLPPY-UHFFFAOYSA-N 247.257 2.462 30 1 BEEF C=C1[C@H](O)[C@H]2C[C@@](C)(CO)CC2=C(C)C12CC2 72125972 XUXXDJLUAMCRLH-IHRRRGAJSA-N 234.339 2.422 30 1 BEEF O=C1C(O)=C(O)O[C@@H]1CCC#Cc1ccccc1 100914007 NFEGATDLLFPATC-LLVKDONJSA-N 244.246 2.071 30 1 BEEF CNc1ccccc1NC(=O)[C@H](C)CS 103236606 OLWPAOPOSWROTK-MRVPVSSYSA-N 224.329 2.233 30 1 BEEF CC1=CC2=C(CO1)C(=O)c1ccccc1C2=O 140603994 UYKZSFONYGGVLL-UHFFFAOYSA-N 226.231 2.296 30 1 BEEF C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]12 169366157 HQZRHGHRYBWKFN-CWFCOSEVSA-N 248.322 2.453 30 1 BEEF C=C1C(=O)O[C@]23C[C@H]1CC[C@H](C)[C@@]2(O)CCC3=C 205008790 FSUGOZDBUAUDRL-WRESQXIRSA-N 248.322 2.356 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C=C[C@H]4O[C@@]4(C)[C@@H]3C[C@H]12 238772338 KDZGOEXAKYNKRO-HTKHVQBFSA-N 246.306 2.228 30 1 BEEF Cc1ccc(/C=N/NC(N)=S)c2ccccc12 1772607099 LSZUDOMKABQIIK-OVCLIPMQSA-N 243.335 2.315 30 1 BEEF C=C[C@H](O)C#CC#CC=C[C@H](O)CCCCC 2356532033 DXXGLHOAKNZRRB-LSDHHAIUSA-N 232.323 2.038 30 1 BEEF C/C(=N\OC[C@H](C)O)c1ccc(Cl)cc1 169332864 NOJPBAWBQAIAEH-AXPYHWFSSA-N 227.691 2.461 30 1 BEEF C#Cc1ccc(C=C[C@@H]2O[C@H]2CCCO)s1 2356410601 PHWIFPASRGPSFU-STQMWFEESA-N 234.320 2.283 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 2356531474 ZXCDSBGZWKGYKZ-GUMYSXDSSA-N 248.322 2.355 30 1 BEEF C=C1C[C@@H](Cc2ccc(OC)c(OC)c2)OC1=O 21989631 ANFYCAQQUTXCPT-NSHDSACASA-N 248.278 2.118 30 1 BEEF CN1C[C@H]2C=C(c3cnccc3C#N)C[C@@H](C2)C1 101576609 VSQMVWXIXKDVEZ-VXGBXAGGSA-N 239.322 2.308 30 1 BEEF O=C(C=CN1CCCC1)c1ccccc1 2356316875 WYSYREZQTVOTLS-UHFFFAOYSA-N 201.269 2.479 30 1 BEEF CC(C)(C)n1cc[n+](CC(=O)c2ccccc2)c1 40829038 DEYJEOJWVSBIQU-UHFFFAOYSA-N 243.330 2.414 30 1 BEEF O=C(/C=C/c1ccc(CO)o1)c1ccccc1O 207833856 VYYQTQSFNWVMGE-BQYQJAHWSA-N 244.246 2.374 30 1 BEEF C/C(COc1cc(=O)oc2ccccc12)=N\O 653779740 WXDBOFMIKHIOFG-MDWZMJQESA-N 233.223 2.022 30 1 BEEF C/C(=N/Cc1ccccc1)C1=C(O)COC1=O 1779849836 OBYJAIXLAZKGPN-ZROIWOOFSA-N 231.251 2.016 30 1 BEEF C=C(C)[C@@H]1Cc2cc(C(=O)[C@H](C)O)ccc2O1 2356427687 JNSXRUWGNZDKRT-ZANVPECISA-N 232.279 2.130 30 1 BEEF C=C1[C@H](O)C[C@@H]2C[C@]3(C)CC[C@](C)(CO)[C@@H]3[C@H]12 2356649462 NAKBMNLPWOICPI-LWGJEFJTSA-N 236.355 2.358 30 1 BEEF CC1=C[C@@H]2C3=C(C)CO[C@]3(O)C[C@@H](C)[C@H]2CC1=O 2356787649 VJBQCSGCEZXSOB-ADGXKJENSA-N 248.322 2.213 30 1 BEEF C=C1C(=O)O[C@H]2C3=C(C)CC[C@]34O[C@@H](C[C@@H]4C)[C@@H]12 238766359 ODFBJXAIVIOXCZ-ATYMOLOSSA-N 246.306 2.372 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)[C@H]3C[C@H]12 253684037 FUJHTQQGDLWDFW-FTUHBYGFSA-N 234.295 2.254 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C[C@H](C)C3=C[C@H]12 257409452 DSTJGYCTYZXZNH-XMUUBJLMSA-N 246.306 2.420 30 1 BEEF endogenous,in-man NC(=O)c1cccc(/C=C/C(=O)c2ccco2)c1 13807933 KGDWOFCVTQYMIH-VOTSOKGWSA-N 241.246 2.275 30 1 BEEF C=C[C@H]1C[C@H]2C=C(C)CO[P@](=O)(O2)O1 72136225 IHPBTAQLESIOSF-QIBSRJKCSA-N 216.173 2.431 30 1 BEEF C#CC[C@@H](C)ON=C1C[C@@H]2CC[C@H](C1)N2C 13780866 BFBGBOFYCVNXOQ-RTXFEEFZSA-N 220.316 2.027 30 1 BEEF O=C(CCNc1cccc(Cl)c1Cl)NO 1857644409 BPAQVZKIEHNHMG-UHFFFAOYSA-N 249.097 2.301 30 1 BEEF C=CCCCCCC#CC#CCOCC(=O)O 14609997 KQGCGUWZWKPROC-UHFFFAOYSA-N 234.295 2.231 30 1 BEEF N#CN/C(=N\C1CCCCC1)Nc1ccncc1 26577701 DGOVGODHTGREPB-UHFFFAOYSA-N 243.314 2.253 30 1 BEEF CC1(C)C=CC2=C(O1)C(=O)c1ncccc1C2=O 29124090 XZDXDUUHNHBSSQ-UHFFFAOYSA-N 241.246 2.080 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C[C@@H]12)[C@@H](C)CC[C@@H]3O 85851475 FRNIMDDQCZHAFA-VTTLNAODSA-N 248.322 2.211 30 1 BEEF in-man Cc1ccccc1C[C@H](CS)C(=O)O 26962388 SUWGGMRPRFMWQQ-SNVBAGLBSA-N 210.298 2.168 30 1 BEEF C[C@H]1[C@H]2C=C(O)C(=O)[C@@H](C2=O)[C@@H]1c1ccccc1 299815364 DVPJMMIMWMZLBX-YPWHJJHSSA-N 242.274 2.246 30 1 BEEF C#C[C@@H](CCC)OCN1C=CN(C)C1=CN=O 1857621940 IHKTVXKNZKFQCW-NSHDSACASA-N 235.287 2.046 30 1 BEEF CCC=CC[C@H]1C(=O)C=C[C@@H]1CC(=O)OC 2356573551 RRZQRPDFHNQSJD-GHMZBOCLSA-N 222.284 2.277 30 1 BEEF CCOC(=O)CCCCCCC[C@H]1O[C@@H]1C=O 15217503 VPBUIYXHUNIYKF-VXGBXAGGSA-N 242.315 2.247 30 1 BEEF CC1=C[C@H]2/C(=C(\C)CO)C(=O)C[C@H](C)[C@H]2CC1=O 18126125 TYBMHGBQRJQXQU-KZKSEWEJSA-N 248.322 2.056 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=O)[C@@H]3C[C@@H]12 25987056 FUJHTQQGDLWDFW-XVMOGABASA-N 234.295 2.254 30 1 BEEF C[S+](C)CC(C)(C)N(Cl)Cl 43061466 XKPMCCYXBYLWQV-UHFFFAOYSA-N 203.158 2.253 30 1 BEEF CC#CC#CC=CC=CC=C[C@H](O)CC 2356602944 QWNVJEWONPARKL-CQSZACIVSA-N 200.281 2.453 30 1 BEEF CC(=O)OC/C=C\C#CC#Cc1ccccc1 14651894 JEAKICNMCJBNSA-WTKPLQERSA-N 224.259 2.161 30 1 BEEF CO/C(O)=C(/C(=N)c1ccccc1)C(C)=O 101733823 FNGHARIFWGMITE-OODYRVNISA-N 219.240 2.059 30 1 BEEF C#CC[C@@H](CCC)OCN1C=CN(C)/C1=C/N=O 140604304 WXAQWLKLTGJRKY-IXJPEXDMSA-N 249.314 2.436 30 1 BEEF CC=NOC(=O)C(C(F)(F)F)C(F)(F)F 2356828223 ITZVZPUNXMYOFT-UHFFFAOYSA-N 237.099 2.276 30 1 BEEF COc1ccccc1C(=O)C1=CN2CCC1CC2 26716235 FOFLCCPWXLOSCY-UHFFFAOYSA-N 243.306 2.487 30 1 BEEF CSC(=O)/C=C\OCC(=O)c1ccccc1 14660523 WRFFQUBVIPIZSS-FPLPWBNLSA-N 236.292 2.289 30 1 BEEF C=C1C(=O)O[C@@H]2C=C3CCC(=O)[C@H](C)[C@@]3(C)C[C@H]12 238761777 UJVKTWDLLFYENG-AGNJHWRGSA-N 246.306 2.420 30 1 BEEF N#Cc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 263620778 NARDFYYIAAFALG-UHFFFAOYSA-N 240.218 2.024 30 1 BEEF in-vitro Cc1ccc(-c2nc3cncnc3[nH]2)cc1C#N 587188058 NGWSLDZLYKIBCX-UHFFFAOYSA-N 235.250 2.200 30 1 BEEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@]2(C)C=CC1=O 2356672817 ZEGCVEWSCPBQRU-FMBSFYNOSA-N 244.290 2.196 30 1 BEEF C=CCCn1c(Cl)c(C#N)sc1=O 13828868 IAQBHRRRMSWQHV-UHFFFAOYSA-N 214.677 2.011 30 1 BEEF CC#CC#CC#C/C=C/C=C/CCCC=O 14639022 JEDFTXRPBCYSRQ-BNFZFUHLSA-N 210.276 2.498 30 1 BEEF Cn1nc(-c2ccccc2)c(N=[N+]=[N-])cc1=O 17219782 VNQMCTJVKRSPIV-UHFFFAOYSA-N 227.227 2.389 30 1 BEEF CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]13 82052062 CBRKCJOSZHRKFH-KPRRGPHJSA-N 248.322 2.452 30 1 BEEF O=C(O)c1ccc(/C=N\Nc2ccccn2)cc1 33398819 NOBIWKZBCSRAHG-DHDCSXOGSA-N 241.250 2.226 30 3 BEEF C=C1C(=O)O[C@@H](c2ccc(OC)cc2)[C@H]1C 40402476 JROMYRDSGVZCRC-QPUJVOFHSA-N 218.252 2.485 30 1 BEEF CCCCN1CCN(c2cccc(C#N)c2)CC1 1201717498 SYYRUOMUJYFAJE-UHFFFAOYSA-N 243.354 2.480 30 1 BEEF COC(=O)C1=CCC[C@H]2CC(C(C)=O)=C[C@H]12 2356337565 XDSHPWKVJIQSAP-CABZTGNLSA-N 220.268 2.031 30 1 BEEF Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1 8670321 MFCAPTDVCVBYBD-RIYZIHGNSA-N 244.250 2.100 30 1 BEEF CC(C)C(C)(C)/N=C(\NC#N)Nc1ccncc1 26576329 BDFRTEFPUCHISF-UHFFFAOYSA-N 245.330 2.355 30 1 BEEF CCNN(CCC#N)c1nc2ccccc2o1 29467410 RICPBAGVDRCZMF-UHFFFAOYSA-N 230.271 2.072 30 1 BEEF CSCCCCCCC[C@@H](C(=O)O)[N+](=O)[O-] 64624905 JFYMMTMXRYYSHE-VIFPVBQESA-N 249.332 2.420 30 1 BEEF in-vitro CNc1ccccc1NC(=O)[C@@H](C)CS 103236605 OLWPAOPOSWROTK-QMMMGPOBSA-N 224.329 2.233 30 1 BEEF N#C[C-]1C(=O)c2cc3ccccc3cc2C1=O 169319912 KPYLREMVDJGAKJ-UHFFFAOYSA-N 220.207 2.317 30 1 BEEF C/C=C/C=C/C#CC#C/C=C/CCCO 238740660 XTBBWZQOIGINMP-RJWGSBCOSA-N 200.281 2.454 30 1 BEEF C=C(C)[C@@H]1Cc2cc(C(=O)[C@@H](C)O)ccc2O1 238775518 JNSXRUWGNZDKRT-RNCFNFMXSA-N 232.279 2.130 30 1 BEEF C=C[C@]1(C)CC[C@H](O)[C@H]2C(=O)CCC[C@H]21 254016386 JAIWPWXWIFEPPE-GWNIPJSYSA-N 208.301 2.319 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@H](C)C[C@H](O)[C@@H]12 2356545268 HTRZJRPJJZZSSC-DEPSRONRSA-N 248.322 2.211 30 1 BEEF COc1ccc2c(c1)[C@]1(C)CC[C@H](O2)[C@]12CO2 17105297 YARPTZLUZXARAZ-MELADBBJSA-N 232.279 2.277 30 1 BEEF C=C[C@@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@H]1[C@@]1(C)CO1 34484137 IKKGBDWJRKQCAS-MYYUVRNCSA-N 248.322 2.475 30 1 BEEF Cc1ccc2cc(C(=O)NO)sc2c1F 96924287 LYHGOWJNBJFFDC-UHFFFAOYSA-N 225.244 2.468 30 1 BEEF C=C(C)C(=O)c1ccc(OCC(=O)O)cc1C 28713761 QVNUDVDTFZMINW-UHFFFAOYSA-N 234.251 2.217 30 1 BEEF O=C(O)C(=O)/C=C(\O)c1ccc(F)c(Cl)c1 100771276 CZVKMJPBXXSQDZ-YWEYNIOJSA-N 244.605 2.032 30 1 BEEF COc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200847335 MHJIDVDITHKBOW-UHFFFAOYSA-N 242.234 2.056 30 1 BEEF c1ccc2c(c1)CCC[C@@H]2/N=C1\NCCCO1 26399104 LAMFPOWZDAOQTK-ZDUSSCGKSA-N 230.311 2.430 30 1 BEEF CC1=N/C(=N/Nc2ccccc2)C(=O)C=C1 100058174 JQGOTZNZAKERBV-NTCAYCPXSA-N 213.240 2.012 30 1 BEEF in-vitro C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@H]2C1=CC(=O)[C@H]2C 238767949 UEEDNJLGWKEDFS-CKSXQKNVSA-N 248.322 2.355 30 1 BEEF C=C(COC(=O)C(C)=CC)COC(=O)C(C)C 2356696832 VFRXORHDSSTODU-UHFFFAOYSA-N 240.299 2.251 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@@]213 101830937 DAGAGXCQQYCLAE-UBNCOWTISA-N 246.306 2.109 30 1 BEEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@@](C)(O)CC[C@@H]12 238753948 CHVGBCCDTOGAFF-UHXUCMFUSA-N 248.322 2.356 30 1 BEEF O=C1C=CC=C/C1=C1\C=C(c2ccccc2)NN1 100562882 UMMSZXFMOOKFFA-OWBHPGMISA-N 236.274 2.085 30 3 BEEF C=CCCCCCC#CC#CCOCCO 15146247 KEDZJDWXYPLFCE-UHFFFAOYSA-N 220.312 2.139 30 1 BEEF CSc1cc(-c2ccco2)oc(=O)c1C#N 26851753 MJJFTHLSJNUIKA-UHFFFAOYSA-N 233.248 2.493 30 1 BEEF CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@H]2[C@H](C)C(=O)O[C@@H]2C1 49113206 JNXOQTZXOHWPCJ-LFUTUZGBSA-N 248.322 2.500 30 1 BEEF C=C1[C@@H]2C[C@@H]2[C@]2(C)C[C@H]3OCC(CO)=C3C[C@@H]12 2356684702 VCGAUTNMXOBELV-HWKXDMQWSA-N 232.323 2.296 30 1 BEEF C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O 27560455 PPLOTTZPXVXAEU-UHFFFAOYSA-O 248.350 2.142 30 1 BEEF O=C(/C=C/c1ccc2ccccc2c1)NO 27654302 NJQJPKBDKOPBGI-SOFGYWHQSA-N 213.236 2.358 30 1 BEEF in-vivo N#Cc1ccc2ccn(-c3cccc(N)n3)c2c1 95602825 CSLDJIQXODIGOA-UHFFFAOYSA-N 234.262 2.479 30 1 BEEF C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12 143383805 GTYUWNQOOLJZBM-KMCWBVRRSA-N 248.322 2.211 30 1 BEEF C=C(CN(C)C)c1nc2ccccc2[nH]1 587190809 OOXKIXWNQTWDCQ-UHFFFAOYSA-N 201.273 2.138 30 1 BEEF CON=Cc1cc(OC)cc(-c2ccccn2)n1 2356333864 WOCWELSPPBUMDA-UHFFFAOYSA-N 243.266 2.133 30 1 BEEF C=C1C=C(CCC(=O)O)C(=O)O[C@H]1C=CC=CC 2356582789 XMBYWWHLSMXSPA-LBPRGKRZSA-N 248.278 2.392 30 1 BEEF COc1cc(=O)oc(/C=C/C=C/C(C)=O)c1C 13397913 QLXPXJKPGGUTOR-YDFGWWAZSA-N 234.251 2.115 30 1 BEEF COc1ccc(Nc2snc(O)c2C#N)cc1 40764101 DFPDZNDCCOOZOD-UHFFFAOYSA-N 247.279 2.473 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=C[C@H](O)[C@@H](C)[C@H]21 40939169 FHCQFAUWWAMRPG-CSPKTOEMSA-N 248.322 2.067 30 1 BEEF C=CCCN1C[C@@H]2C[C@H](C1)[C@H]1CCC=CN1C2=O 238765459 QNUXFFUMUMONPT-HZSPNIEDSA-N 246.354 2.019 30 1 BEEF C=C(C)[C@H]1Cc2cc(C(=O)[C@H](C)O)ccc2O1 2356427686 JNSXRUWGNZDKRT-TVQRCGJNSA-N 232.279 2.130 30 1 BEEF C=C(C)[C@@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 14586293 XZCVMNQLRNHDOD-SNVBAGLBSA-N 246.306 2.447 30 1 BEEF CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C=C12 14448624 LSRLIQNNCDCOJG-CDMKHQONSA-N 208.301 2.319 30 1 BEEF C[C@@H]1CCCCCCC(=O)/C=C\C(=O)O1 14638019 XETYGXGLGYXEIT-HSTULFTRSA-N 210.273 2.398 30 1 BEEF C=C1[C@@H](O)[C@H](O)[C@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C 169308182 JMNOENWAUGIMCQ-QTPLKFIXSA-N 236.355 2.357 30 1 BEEF CC1=CCC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H]([C@H]3C1=O)C4(C)C 238738636 JGSDEQLPLHCECO-NIDGLEHPSA-N 246.306 2.109 30 1 BEEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C=CC1=O 238761314 ZEGCVEWSCPBQRU-BOCCBSBMSA-N 244.290 2.196 30 1 BEEF Cc1ccc(-c2nc3cnncc3[nH]2)cc1C#N 587188610 QZYQDMAKKWANRE-UHFFFAOYSA-N 235.250 2.200 30 1 BEEF N/N=C(\S)[C@]1(c2ccccn2)CCCS1 26724763 YUQAJZPJJYBFIR-SNVBAGLBSA-N 239.369 2.006 30 1 BEEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 100781751 FJKWKEZAHVWIOR-JBLOLAFMSA-N 248.322 2.355 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@H]2[C@@H]1CC=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 169417119 VKILWIKFZQHLPU-FQEAEBOJSA-N 246.306 2.276 30 1 BEEF N#Cc1cc(F)ccc1-c1nc2ncncc2[nH]1 587158838 QYDNWECJJDIZKK-UHFFFAOYSA-N 239.213 2.031 30 1 BEEF O=C(/C=C/c1ccc(O)c(O)c1)C1CCOCC1 653725549 GRPIUSQHGWVZMK-HNQUOIGGSA-N 248.278 2.107 30 1 BEEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=CCC(=O)[C@]12C 36427797 ALDYHLYMNPPSIB-XJFVKYJOSA-N 246.306 2.420 30 1 BEEF biogenic C=CCC=CCC=CCCOS(=O)(=O)O 2356493364 QIMWCSPXMQZZSR-UHFFFAOYSA-N 232.301 2.275 30 1 BEEF C=C1C(=O)O[C@H]2Cc3c(C)ccc(C)c3C[C@H]12 13437066 GTRAODQPIPVSKC-KGLIPLIRSA-N 228.291 2.500 30 1 BEEF biogenic C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 238786646 LBKJBRYQBJBZHN-CFEZUGBKSA-N 246.306 2.171 30 1 BEEF N#C[C@@H](c1cccnc1)[C@H](SCCO)C1CC1 1772615577 MHTKCMQFMVYDGX-QWHCGFSZSA-N 248.351 2.193 30 1 BEEF C=CC(C)(C)OCN1C=CN(C)C1=CN=O 1857539235 LEZVMXKSLIEBSX-UHFFFAOYSA-N 223.276 2.209 30 1 BEEF COC1=C(C)C(=O)C(=CC(C)(C)O)C1(C)C 2356598289 LLRYHLCSOKOWBI-UHFFFAOYSA-N 224.300 2.213 30 1 BEEF N#Cc1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587253511 AZZFUQKVGJUFOT-UHFFFAOYSA-N 235.250 2.079 30 1 BEEF C/C(COc1ccc2ccc(=O)oc2c1)=N\O 653787455 UCAAZRNKRVFCQU-MDWZMJQESA-N 233.223 2.022 30 1 BEEF O=C(CC12C[C@@H]3C[C@H](CC(F)(C3)C1)C2)NO 101666241 NNJCACMKWINPTM-CRRMYELQSA-N 227.279 2.190 30 1 BEEF CC(=O)C=CC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1 2356476671 OHLCBSGAOWYVLZ-TZMCWYRMSA-N 236.311 2.198 30 1 BEEF CC(=O)OCC=C(C)C(=O)CC=C(C)C 2356674075 UBGDUCGBGYILTH-UHFFFAOYSA-N 210.273 2.421 30 1 BEEF CC1(C)C=C2C(=O)c3cnccc3[C@@](C)(O)[C@@H]2C1 2356747848 CFVNKPARLTWYBL-IUODEOHRSA-N 243.306 2.458 30 1 BEEF C=CCc1ccc(OC)c(OC(C)=O)c1 5481172 ITFUXZJPFSNXBV-UHFFFAOYSA-N 206.241 2.349 30 1 BEEF biogenic O=C(/C=C/C=C/c1ccc(Cl)cc1)NO 26495980 CMCCBRAFFWTYIH-ZPUQHVIOSA-N 223.659 2.415 30 1 BEEF C(#Cc1n[nH]c2ccccc12)c1ccccn1 66251528 PDHRIFYPBBUERI-UHFFFAOYSA-N 219.247 2.358 30 1 BEEF C=C(C)[C@@H]1Oc2ccc([C@@H](C)O)cc2[C@H]1O 2356446276 DGYNFTPATSGSKV-WQHBLYJGSA-N 220.268 2.110 30 1 BEEF N#Cc1ccccc1C(=O)Nc1ccccc1N 972951 ATOAIFNFKHJDII-UHFFFAOYSA-N 237.262 2.393 30 1 BEEF O=C1c2ccccc2C=[N+]([O-])C12CCCC2 27554772 NOIZMOINMDKHFN-UHFFFAOYSA-N 215.252 2.125 30 1 BEEF CC(=O)C1=C[C@@]23OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@H]3C1 95099161 VFLOLBPOQXTIRV-AIHFMBSQSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro CC(C)Oc1ccc([C@H](C)C(=O)N(C)O)cc1 26254193 HINIMWBPFIPRGS-JTQLQIEISA-N 237.299 2.425 30 1 BEEF C[C@@H]1[C@H]2C=C(O)C(=O)[C@H](C2=O)[C@@H]1c1ccccc1 102960453 DVPJMMIMWMZLBX-JBYGLJPXSA-N 242.274 2.246 30 1 BEEF O=C1C=C(O)C(=O)C(CC2CCCCC2)=C1O 103246407 MTOWBTLQMSWQJS-UHFFFAOYSA-N 236.267 2.363 30 1 BEEF O=C1C=C(NCC2CCC2)C(=O)c2ccccc21 1911585486 QLCBVBCYRNDIIJ-UHFFFAOYSA-N 241.290 2.339 30 1 BEEF C#CC#C[C@H](O)C=CCCCCCCCCO 2356285746 KIIGQXVIHZSFAX-HNNXBMFYSA-N 234.339 2.263 30 1 BEEF C=C(C)C#Cc1cc(C(=O)O)ccc1OC 2356579680 BZUCIVANDDTNAW-UHFFFAOYSA-N 216.236 2.321 30 1 BEEF Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200842808 MUKPEXLYCGTSHL-UHFFFAOYSA-N 226.235 2.356 30 1 BEEF O[C@@H]1CC[C@H](/C=C/C#Cc2cccs2)OC1 238751875 QYGKLTYSOQEEBP-SLNCZRTGSA-N 234.320 2.196 30 1 BEEF O=C1C=C(c2ccoc2)N2CCC[C@H]2C1 61948151 HATAHJMAFIEQGW-JTQLQIEISA-N 203.241 2.058 30 3 BEEF CCS/C(N)=N/c1cccc(OC)c1 13762666 QNJCDLIOQIVDBY-UHFFFAOYSA-N 210.302 2.395 30 1 BEEF C(=N\Nc1nncc2ccccc12)\c1ccccn1 15936196 YUPZQTSEMUTFOX-YVLHZVERSA-N 249.277 2.471 30 1 BEEF CN(O)C(=O)C/C=C/C=C/c1ccccc1 27769616 BVMMGTHAIQFGPM-ASVGJQBISA-N 217.268 2.494 30 1 BEEF CCCC[C@@]1(C(=O)OCC)[C@@H](C)CC=[N+]1[O-] 28958406 WNNFLVKKZAWUGI-JQWIXIFHSA-N 227.304 2.099 30 1 BEEF N#Cc1ccc(/C=C/c2ccnc(N)n2)cc1 58494285 XGTKQLMKNUYJJN-AATRIKPKSA-N 222.251 2.101 30 1 BEEF N#Cc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 72109946 ABTVGVJGBMZTTI-IQJOONFLSA-N 239.282 2.059 30 1 BEEF C=C(C)C(=O)O[C@H]1C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 100050687 APJQZXPTPACCNB-PJSNJIKXSA-N 216.280 2.482 30 1 BEEF C1C2C[C@@H]3C(/C2=N\N=C2\C4C[C@@H]5C2[C@@H]5C4)[C@@H]13 618011850 YIUDXEPKYDDLNI-IRNIQXJYSA-N 212.296 2.355 30 1 BEEF CCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C 2356402788 QKLQQLIQCZVCLR-SKDRFNHKSA-N 208.257 2.008 30 1 BEEF C=C1C(=O)O[C@@H]2CC[C@@H]3CC[C@](C)(O)[C@H]3C[C@@H]12 2356457590 VKYKPIJTOAOAIG-LARJDALCSA-N 236.311 2.045 30 1 BEEF CC1=CC[C@H]2[C@H]3C(=C(C)C(=O)O[C@H]13)C(=O)C[C@H]2C 2356736671 GSNXYVKGBWUYDH-UMGHXEBTSA-N 246.306 2.420 30 1 BEEF C=C[C@H](O)C#CC#CC=C[C@@H](O)CCCCC 2356532028 DXXGLHOAKNZRRB-GJZGRUSLSA-N 232.323 2.038 30 1 BEEF C=C1C[C@H](CCc2ccccc2)OC1=O 34611960 QRZHUKVSWHSNHC-LBPRGKRZSA-N 202.253 2.491 30 1 BEEF CCOc1ncc(C#Cc2ccccc2)cn1 40974218 YIUWBMYNWJCFRE-UHFFFAOYSA-N 224.263 2.275 30 1 BEEF C#C[C@@H](O)/C=C/CCCCCC/C=C/[C@@H](O)C#C 96914854 YUTFLVQSQJNSGY-IFNWOFBNSA-N 246.350 2.428 30 1 BEEF C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@]4(C)O[C@@]34C[C@@H]12 100776546 AIHKZOVNPAYCEL-LYWADQJWSA-N 248.322 2.452 30 1 BEEF endogenous,in-man C=C(C)[C@@H]1CCC2=C[C@@H](O)[C@H](O)[C@@H](C)[C@H]2C1 103177161 LCKWDEKQSCSGBU-NRFQWKTPSA-N 222.328 2.277 30 1 BEEF CC#CC#CC#C/C=C/C=C\CCCC=O 221258457 JEDFTXRPBCYSRQ-OCBXPSTGSA-N 210.276 2.498 30 1 BEEF O=C1CCCC1=C1C(=O)Nc2ccccc21 2356345711 YRZJEZINTDATGP-UHFFFAOYSA-N 213.236 2.145 30 1 BEEF C=C1C=CC(=O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@H]12 2356486012 ASFPMOXGMLWBGK-VUABOHJTSA-N 246.306 2.276 30 1 BEEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12 238776857 QEFUTRKIARMBLC-QFILMLMFSA-N 248.322 2.355 30 1 BEEF C=C1CCCC(C)(C)[C@@]1(O)C=C[C@@H](C)O 2356699451 UAZPGDNBPIYJFY-DGCLKSJQSA-N 210.317 2.421 30 1 BEEF C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@H]1O 26738888 LZVHAOCZNSTRFJ-PMPSAXMXSA-N 243.350 2.370 30 1 BEEF O=C(/C=C/c1ccccc1)c1cnnc(O)c1 28568820 XFEKNTSAXVJSQW-VOTSOKGWSA-N 226.235 2.078 30 1 BEEF N#CCC(=O)c1c[nH]c2ccc(C#N)cc12 169312591 JZNZZUQOMOIYDM-UHFFFAOYSA-N 209.208 2.136 30 1 BEEF C[C@@H]1NC(=O)[C@H](C#N)[C@@H](C)[C@H]1Cc1ccccc1 205979093 LPIFIZXQXZGGPM-CDGCEXEKSA-N 242.322 2.139 30 1 BEEF CC1=CC(=O)C=C/C1=C1\C=CC=C2NC=CN21 104129868 QJDWDHYSWPJMFZ-SEYXRHQNSA-N 224.263 2.113 30 3 BEEF O=C1C=CC(=O)C1=Cc1ccc(Cl)cc1 1561050 VBUQUPALUDSVOO-UHFFFAOYSA-N 218.639 2.431 30 1 BEEF COC(=O)[C@H](CC(C)C)/N=C/c1ccc(O)cc1 26488018 XNMSFJDFYBQWHU-NCPSJORJSA-N 249.310 2.399 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@@H](CO)[C@@H]12 137399372 VCHKRZITNMQSPZ-PEDHHIEDSA-N 248.322 2.069 30 1 BEEF COCCCNC(C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356736999 IVXKYSXXGFVGGR-GXFFZTMASA-N 237.343 2.132 30 1 BEEF C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]12 14453858 APMKESKZWHNIDJ-GEJOOGBSSA-N 248.322 2.211 30 1 BEEF endogenous,in-man C=C1C(=O)O[C@H]2C3=C(C)C=CC3=C(C)C[C@H](O)[C@@H]12 14454062 GAUDROBKOKWPEH-YUTCNCBUSA-N 244.290 2.052 30 1 BEEF Cc1cc(/C(O)=C/C(=O)C(=O)O)ccc1Cl 100772038 OGGFVAMSJLJOQN-UITAMQMPSA-N 240.642 2.201 30 1 BEEF C=C(C)[C@@H]1CC[C@@H]2C[C@H](O)[C@H](O)[C@H](C)[C@H]2C1 2356624085 QTFZRUASAXCHRP-UCKQBZRPSA-N 224.344 2.357 30 1 BEEF C=C(C)[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 2356699253 LAAHZUGPOXUQTN-YPMHNXCESA-N 234.295 2.303 30 1 BEEF CCCN1C[C@H]2COc3ccc(C#N)cc3[C@@H]2C1 26167246 GDYQVHUWFCXMBW-GXTWGEPZSA-N 242.322 2.376 30 1 BEEF C/C=C\C(=O)c1c(OC)cc(OC)cc1OC 144415258 ZJNUBHSFFWAWTP-WAYWQWQTSA-N 236.267 2.471 30 1 BEEF O=C(O)c1ccc(C=NN=Cc2ccco2)cc1 263591173 JBSXGDWEDYXFMP-UHFFFAOYSA-N 242.234 2.431 30 3 BEEF C=C1C(=O)O[C@H]2[C@@H]3[C@H](C)[C@@H](O)C[C@H]3C(=C)CC[C@H]12 2356730406 DNYGRDBARHAWAJ-UYYXNEDZSA-N 248.322 2.067 30 1 BEEF CC1(C)CC(=O)C=C(c2cccc(O)c2)C1=O 36388436 HWFAWYVTUVUZMX-UHFFFAOYSA-N 230.263 2.344 30 3 BEEF C=C(C)[C@@H]1Cc2c(cc3oc(=O)ccc3c2O)O1 13384429 KGVOEEZUDJJYRJ-JTQLQIEISA-N 244.246 2.378 30 1 BEEF biogenic C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC(=O)C(=C)[C@H]12 82047237 KNQLJJDOGQIMMT-UNJBNNCHSA-N 244.290 2.196 30 1 BEEF C#CCCOCN1C=CN(C(C)(C)C)/C1=C/N=O 136890268 NVVDQQQAUVJSNL-ZRDIBKRKSA-N 249.314 2.436 30 1 BEEF C=C[C@H]1C[C@@H]2C=C(C)CO[P@](=O)(O1)O2 195480522 IHPBTAQLESIOSF-UINNMSKDSA-N 216.173 2.431 30 1 BEEF C=C1CCC[C@]2(C)C(=O)[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 238734548 FQQMEEUJSSWHAI-YXMPFFBPSA-N 246.306 2.420 30 1 BEEF C=C1C[C@@H]2OC(=O)C(C)=C2[C@]2(O)C[C@H](C)CC[C@H]12 2356653666 OCAHDHABUJJDSW-NJQDOHAQSA-N 248.322 2.356 30 1 BEEF N#Cc1c2c(c(S)sc1=N)CCCC2 100381906 ONYXPBDDYBQXGL-UHFFFAOYSA-N 222.338 2.267 30 1 BEEF C=C(C(=O)OCC)[C@H](O)C1CCCCC1 138059091 HUGHRSZFTTVJBD-NSHDSACASA-N 212.289 2.047 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12 238741233 QEFUTRKIARMBLC-IJJRAJKASA-N 248.322 2.355 30 1 BEEF Cc1ccnc2c1CCN[C@H]2c1ccc(C#N)cc1 963068401 KRBQJMDUJIUETN-HNNXBMFYSA-N 249.317 2.497 30 1 BEEF C=C(C)C#Cc1cc(C=O)ccc1OC 14489271 SXRUMPFFTDBUEF-UHFFFAOYSA-N 200.237 2.435 30 1 BEEF Oc1ccc(/C=N/Nc2ccccc2)c(O)c1O 26269870 APXQLDWGNTVUKK-RIYZIHGNSA-N 244.250 2.249 30 1 BEEF CC1=Cc2cc(C)c(CCO)c(C)c2C1=O 34626450 LLPPZAOWAGVIIJ-UHFFFAOYSA-N 216.280 2.438 30 1 BEEF CC(C)=CCC1=CC(=O)C(C)=C(O)C1=O 85882573 ZWBAUTGNDSDRLF-UHFFFAOYSA-N 206.241 2.253 30 1 BEEF biogenic,in-vitro C=CC(C)(C)c1nc2cncc(OC)c2[nH]1 587956019 YACWZVPBXBKSRB-UHFFFAOYSA-N 217.272 2.430 30 1 BEEF CSC(=O)C=COCC(=O)c1ccccc1 2356484495 WRFFQUBVIPIZSS-UHFFFAOYSA-N 236.292 2.289 30 1 BEEF C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@H]2C(=C)CC[C@@H]12 39122211 JACOXIUOTHSYLC-PEDHHIEDSA-N 248.322 2.069 30 1 BEEF CC(C)C(=O)Oc1cc(O)ccc1[C@@]1(C)CO1 238746331 GIEDYDBZSRWFQZ-CYBMUJFWSA-N 236.267 2.199 30 1 BEEF CC(C)(O)C#Cc1c(C=O)[nH]c2ccccc12 36388872 VMBJRYNAJNCKEP-UHFFFAOYSA-N 227.263 2.103 30 3 BEEF C[C@H]1CCC/C(=C\[C@@H]2CCCN2C)C1=O 13554133 DTYUINVVIMERIJ-CLCRQULESA-N 207.317 2.396 30 1 BEEF CCOC(=O)C1=Cc2cc(C)ccc2CC1=O 27198441 VAQWBPQISHYODG-UHFFFAOYSA-N 230.263 2.067 30 1 BEEF Cn1cccc1CNC(=S)SCCC#N 653714755 KINHFVFBVQZLDJ-UHFFFAOYSA-N 239.369 2.046 30 1 BEEF C=C[C@@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@H](C)C2 2356406278 SBVXFBLZBDSLKP-MYQWFSQQSA-N 244.338 2.346 30 1 BEEF C=C1C[C@@H](CCc2ccccc2)OC1=O 34611962 QRZHUKVSWHSNHC-GFCCVEGCSA-N 202.253 2.491 30 1 BEEF C=C[C@]1(C)CC[C@H](O)[C@H]2C(=O)CCC[C@@H]21 66124099 JAIWPWXWIFEPPE-FTYKPCCVSA-N 208.301 2.319 30 1 BEEF CCO/C(C)=N/Oc1cc(OC)cc(OC)c1 169302822 IJXFGQAVXZWZIW-UKTHLTGXSA-N 239.271 2.453 30 3 BEEF C=C1[C@@H]2[C@@H](OC)[C@H]3[C@@H](CCC[C@@]13C)[C@H]2CO 2356693182 AIJNIJKGHUVIFA-GLBINXAQSA-N 222.328 2.232 30 1 BEEF COc1ccc(OC)c2c1C(=O)C=C(C)C2=O 84925573 LQTITSAGIIHACG-UHFFFAOYSA-N 232.235 2.029 30 1 BEEF CC#CC(C)(C)OCN1C=CN(C)/C1=C/N=O 140605252 OMARGPSQBCCDAP-LUAWRHEFSA-N 235.287 2.046 30 1 BEEF CC(=O)O[C@@H](C)C#C[Si](C)(C)c1ccccc1 195411611 PMHVERKLCVITBM-LBPRGKRZSA-N 246.382 2.096 30 1 BEEF C=CC[C@@](C)(N)c1nc2cccc(C#N)c2[nH]1 587257529 DLEUOOINPMPHIJ-CYBMUJFWSA-N 226.283 2.185 30 1 BEEF CC(=O)C=CC[C@@](C)(O)[C@H]1CC=C(C)C(=O)C1 2356476668 OHLCBSGAOWYVLZ-GXTWGEPZSA-N 236.311 2.198 30 1 BEEF CSc1nc(-c2ccccc2)oc(=N)c1C#N 27762158 IEUJEFYOYQFCHD-UHFFFAOYSA-N 243.291 2.415 30 1 BEEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC[C@]3(C)C[C@@H](O)[C@@H]12 85850542 QHXSQSZIANIGAX-DGMCESFYSA-N 248.322 2.211 30 1 BEEF CC1=CC(=O)C(Nc2ccc(F)cc2)=CC1=O 137661443 PAALPMXECOEHEI-UHFFFAOYSA-N 231.226 2.220 30 1 BEEF CC1=C2C(=CO[C@@H](C)[C@H]2C)C(O)=CC1=O 2356496849 PNXMEBIHNJQEAZ-SVRRBLITSA-N 206.241 2.266 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213 96903823 DAGAGXCQQYCLAE-DZOXWOQYSA-N 246.306 2.109 30 3 BEEF O=C(C1=CCCN2CCC[C@@H]12)c1ccccc1O 49088993 HOBPPDCRYVOZBO-ZDUSSCGKSA-N 243.306 2.369 30 1 BEEF C=C1CC[C@H]2C(C)=C[C@@H](O)[C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12 238780573 FUMMNGFQBWVFPC-QQOHENMQSA-N 248.322 2.067 30 1 BEEF O=C(O)[C@H](Cc1ccccc1)SCCS 27647461 BGFAVYMVEFXEGQ-JTQLQIEISA-N 242.365 2.345 30 1 BEEF N#Cc1nn(-c2ccccc2)c(=O)c2ccccc12 72182089 XIEMAVCUQMWZPA-UHFFFAOYSA-N 247.257 2.257 30 1 BEEF CC1=CC[C@]23O[C@]2(C)CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]13 100017297 CBRKCJOSZHRKFH-JCJKHTMNSA-N 248.322 2.452 30 1 BEEF in-vitro C[C@@H]1NC(=O)[C@H](C#N)[C@H](C)[C@@H]1Cc1ccccc1 205979048 LPIFIZXQXZGGPM-UVLXDEKHSA-N 242.322 2.139 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@]4(C)O[C@@]34C[C@H]12 257376484 AIHKZOVNPAYCEL-KVMADOOQSA-N 248.322 2.452 30 1 BEEF endogenous,in-man CSc1cc(-c2ccccn2)nc(O)c1C#N 299857800 CZQYFHRTDLTZIH-UHFFFAOYSA-N 243.291 2.443 30 1 BEEF CC#Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587953556 NQOYLTXEMWMKQR-UHFFFAOYSA-N 228.148 2.491 30 1 BEEF C=CC(C)(C)c1nc2cc(C(=O)OC)ncc2[nH]1 587956179 YTKAVFLXLATYIP-UHFFFAOYSA-N 245.282 2.208 30 1 BEEF CC(C)=CCCC(=O)[C@@H]1CC(=O)C(C)=C[C@H]1O 2356696651 JNUNRBYCGBPDEZ-SMDDNHRTSA-N 236.311 2.198 30 1 BEEF CC1=CC(=O)[C@@]2(C(=O)C1=O)[C@H](C(C)C)CC[C@H]2C 2356806307 AFVDYMFHZHCPNX-ZETOZRRWSA-N 248.322 2.342 30 1 BEEF O=C(NO)c1cccc(C(=O)c2ccccc2)c1 28108876 LAZDNRBVPKMJSY-UHFFFAOYSA-N 241.246 2.037 30 1 BEEF in-vivo CC(/C=N/NC(=N)N)=C(/Cl)c1ccccc1 40864397 VCLKKKYMLVHJES-SRTZDBFQSA-N 236.706 2.125 30 1 BEEF C=C1CC[C@H](C(C)=O)[C@H]2C=C(C)C[C@@H](O)[C@H]12 238741810 VKTCMILHNZQTDC-AAVRWANBSA-N 220.312 2.485 30 1 BEEF C=C(C)[C@@H](O)COc1ccc(CC=NO)cc1 2356721053 RYDLTTLOGVZOMQ-ZDUSSCGKSA-N 235.283 2.005 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@](C)(O)[C@H]3C[C@H]12 2356746875 XRMJVTYQUFNCJQ-BETMQVDHSA-N 248.322 2.211 30 1 BEEF CCCCCCCCC#Cc1c[nH]c(=O)[nH]c1=O 58569354 MXHXTAWQXHJEGR-UHFFFAOYSA-N 248.326 2.165 30 1 BEEF C=CC[C@@](C)(N)c1nc2cncc(C)c2[nH]1 587257428 AGYWENLRKONJKA-GFCCVEGCSA-N 216.288 2.016 30 1 BEEF N#Cc1c(NC(=N)N)sc2c1CCCCC2 1857536449 YHJBJKFOSWLGCU-UHFFFAOYSA-N 234.328 2.194 30 1 BEEF CCOC(=O)/C(=N\O)Nc1ccc(Cl)cc1 18037851 VQPRLXZZVFZMII-UHFFFAOYSA-N 242.662 2.103 30 3 BEEF O=C1CCOc2nc(C#Cc3ccccc3)ccc21 66066200 PTFPDJNGFQEXOG-UHFFFAOYSA-N 249.269 2.447 30 1 BEEF C/C(=N/Cc1ccccc1)C1=C(O)O[C@H](C)C1=O 102489535 GADSISTZCRABPM-XBDQXEDDSA-N 245.278 2.405 30 1 BEEF C=CCc1cccc2nc(C[C@@H](C)O)[nH]c12 586892484 RFEHQWNJNMSERO-SECBINFHSA-N 216.284 2.215 30 1 BEEF C=C[C@@H](O)C#CC#CC=C[C@H](O)CCCCC 2356532030 DXXGLHOAKNZRRB-HUUCEWRRSA-N 232.323 2.038 30 1 BEEF C(#Cc1ncccn1)c1ccc2ccccc2n1 95590241 IOHVTLSLVWABAG-UHFFFAOYSA-N 231.258 2.425 30 1 BEEF C=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O 1772642422 RLVYJZDMGVCDKQ-UHFFFAOYSA-N 236.267 2.371 30 1 BEEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@]21C 169355827 IFXGCKRDLITNAU-WPSVABDMSA-N 246.306 2.276 30 1 BEEF CCC1=CO[C@@H]2CCC(=N)CCC(=N)[C@H]2C1=O 2356634359 DZSCVALJWRMQLU-VXGBXAGGSA-N 234.299 2.478 30 1 BEEF C#CCOC(=O)C(C)(C(F)(F)F)C(F)(F)F 3124602 RJVOHGFJNZODTP-UHFFFAOYSA-N 248.122 2.294 30 1 BEEF biogenic CC1=C[C@@H]2C3=C(C)C(=O)O[C@H]3C[C@@H](C)[C@@H]2CC1=O 40981325 JCTYUEGJVULBEI-ROBVANNZSA-N 246.306 2.420 30 1 BEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)C(C)=C3C[C@H]12 238777495 QVHUJSOXRFYJFA-CWVGPJTRSA-N 248.322 2.211 30 1 BEEF C=CC[C@@](C)(N)c1nc2cccc(F)c2[nH]1 587257836 PJUQUXUZJPUGHQ-GFCCVEGCSA-N 219.263 2.452 30 1 BEEF CC1=C[C@@H]2C(=C(C)CO)C(=O)C[C@@H](C)[C@H]2CC1=O 2356392919 TYBMHGBQRJQXQU-FXAINCCUSA-N 248.322 2.056 30 1 BEEF CC(=O)OCC=CC#CC#Cc1ccccc1 2356600365 JEAKICNMCJBNSA-UHFFFAOYSA-N 224.259 2.161 30 1 BEEF C=C(C)[C@@H](O)[C@H](C)C(=O)OCc1ccccc1 2356699252 LAAHZUGPOXUQTN-WCQYABFASA-N 234.295 2.303 30 1 BEEF C=CCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26022143 XHXHNPYDIZYUSZ-SBMLRHLQSA-N 237.299 2.083 30 1 BEEF C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@@H]13)OC(=O)[C@@H]2C 2356287376 HXALQVCJTOMNGA-PMMQCXHCSA-N 248.322 2.067 30 1 BEEF CC=CC(=O)c1oc(OC)cc1C(C)=O 2356554541 YKJDUNOJZDXYKO-UHFFFAOYSA-N 208.213 2.250 30 1 BEEF CCCC=C1OC(=O)C2=C1CC[C@H]1O[C@@H]21 2356570169 ZCTBULGQERTBEG-MWLCHTKSSA-N 206.241 2.085 30 1 BEEF C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@@]2(C[C@@H](C)C(=O)N2)C1 2356792690 KBKITRJCGPHIPB-MIBAYGRRSA-N 247.338 2.232 30 1 BEEF Cc1nc(C#Cc2ccc(F)nc2)cs1 13680966 STKPMHFXZTXLIG-UHFFFAOYSA-N 218.256 2.385 30 1 BEEF CCCCCCCCC[C@@H](O)[C@@H](N)[C@@H](C)O 299862555 NKFBENVWJRDLEM-UPJWGTAASA-N 231.380 2.196 30 1 BEEF C=C1[C@H]2CC3=C(CO)CO[C@H]3C[C@@]2(C)[C@H]2C[C@@H]12 2356684705 VCGAUTNMXOBELV-WCDYYPSBSA-N 232.323 2.296 30 1 BEEF C[C@@H]1C[C@H](O)[C@@H]2[C@H]([C@H]3C1=CC(=O)[C@@H]3C)C2(C)C 2356801615 QSFFRZSIPNECKW-NZXXFSKESA-N 234.339 2.421 30 1 BEEF CC/C(=C\C#Cc1ccccc1)S(C)(=O)=O 14651984 XJGLGCRZXFLLJD-ACCUITESSA-N 234.320 2.377 30 1 BEEF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]12C 254112453 DVCXNIHYLQWNNZ-HAEHRREDSA-N 248.322 2.355 30 1 BEEF C=C1[C@H]2C[C@H]3[C@@H](C)CC[C@@]3(C(C)=CC2=O)[C@@H]1O 1857633804 CXBDANPQORZFRE-JCEYZCGSSA-N 232.323 2.485 30 1 BEEF C#C[C@H](O)C=CCCCCCCC=C[C@@H](O)C#C 2356337417 YUTFLVQSQJNSGY-HOTGVXAUSA-N 246.350 2.428 30 1 BEEF O=C1/C(=C/Nc2ncn[nH]2)C=Cc2ccccc21 104034112 RQZUEKJKPFBWPW-JXMROGBWSA-N 238.250 2.010 30 3 BEEF N#Cc1cccc(-n2cnc(-c3ccccn3)n2)c1 13582345 WTABOJQYURJHSB-UHFFFAOYSA-N 247.261 2.201 30 1 BEEF O=C(O)/C(O)=C/C(=O)c1cc2ccccc2o1 101987179 KPSMALWRUGTEPI-TWGQIWQCSA-N 232.191 2.142 30 1 BEEF C=C1C(=O)O[C@@H]2CC[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12 2356457592 VKYKPIJTOAOAIG-SKENRDBWSA-N 236.311 2.045 30 1 BEEF COC1=CC=C/C(=C\Nc2cccnc2)C1=O 104008000 DMNGPTNFUAUGGA-CSKARUKUSA-N 228.251 2.047 30 3 BEEF C=C(C)[C@H](O)CC/C(C)=C/COC(C)=O 15120396 AJCBRFGINYAOCJ-OFFHKIPUSA-N 212.289 2.213 30 1 BEEF C[C@@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O 101504285 RXGAHAWBVXILPO-XDQVBPFNSA-N 218.296 2.239 30 1 BEEF C#CC[C@](O)(c1ccccc1)c1ccccn1 2356284662 PJPPBQVPKPWCMB-HNNXBMFYSA-N 223.275 2.341 30 1 BEEF C=C[C@]1(C)CC[C@@H](C(C)(C)OC(=N)O)O1 2356457968 FMWFOHCSIFNDTM-GZMMTYOYSA-N 213.277 2.398 30 1 BEEF C[C@]12CC[C@H](O)C[C@]1(C=O)CC=C1CC[C@@H]12 27560595 OXLGUMPVPZLFKY-FQUUOJAGSA-N 220.312 2.463 30 1 BEEF CC(=O)C1=C[C@]23OC(=O)[C@H](C)[C@H]2CC[C@@H](C)[C@H]3C1 95099162 VFLOLBPOQXTIRV-FRCJOOGCSA-N 248.322 2.500 30 1 BEEF biogenic,in-vitro N#Cc1c(N)cc2c(c1N)Cc1ccccc1O2 473244337 IAONAZGOSYXGCY-UHFFFAOYSA-N 237.262 2.419 30 1 BEEF C=C1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3C[C@H]12 13437060 GTRAODQPIPVSKC-ZIAGYGMSSA-N 228.291 2.500 30 1 BEEF biogenic C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)CC[C@@H]12 32296455 STUGAIDUQVESQE-WJNVRWDZSA-N 248.322 2.356 30 1 BEEF biogenic,in-vitro CC1(C)[C@@H]2CC=C(/C=N/n3cnnc3)[C@@H]1C2 100471909 XXGDBFBBQLDWKK-NZSYXEFTSA-N 216.288 2.104 30 1 BEEF