smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)N(O)C1CCC(c2ccccc2)CC1	28219597	MQBCPUDBAWFPMT-UHFFFAOYSA-N	233.311	2.951	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1	238751031	KWQWQCHDXMJMAX-WCUVEOEZSA-N	236.355	2.957	30	1	BFEF	
N#C[C@@H]1CC[C@]2(N)c3ccccc3CC[C@H]2C1	26158725	JHFOQJCVWOWXOY-OSAQELSMSA-N	226.323	2.727	30	1	BFEF	
C=CCn1cc(CCN(C)C)c2ccccc21	84727257	RRJWWOJZCZAVFM-UHFFFAOYSA-N	228.339	2.931	30	1	BFEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@H]1CO	2356512342	RIYUSAKJWZXQID-XGUBFFRZSA-N	238.371	2.750	30	1	BFEF	
CC(C=CC[C@@H]1C(=O)O[C@@H]2O[C@H]21)=CC=CC(C)C	2356559398	IOBWQTNMCLPPRK-YDHLFZDLSA-N	248.322	2.989	30	1	BFEF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@@]2(C)CCC1=O	2356604893	JWSJBZCBSHSUDY-OCCSQVGLSA-N	246.262	2.563	30	1	BFEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=C[C@@H]1O)CC[C@@H](O)[C@@H]2C	238786844	IDXPBIFRRHURLW-XKNKYKOPSA-N	236.355	2.667	30	1	BFEF	
C=C(CN(C)C)c1nc2ccc(C)c(C)c2[nH]1	587189645	CBPIQROZTZRGPI-UHFFFAOYSA-N	229.327	2.755	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(O)CCC[C@@H](C)[C@]2(C)C1	2356480602	JLZQROAJJWHAJA-APIJFGDWSA-N	238.371	2.892	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C3=C(C(=O)C[C@H]12)C(=O)OC3	2356523222	KROHDAYOZQUCQB-ABAIWWIYSA-N	248.322	2.645	30	1	BFEF	
Cc1ccccc1C1=CC(=O)CC(C)(C)C1=O	61924453	FJRXKYFOQNNCKY-UHFFFAOYSA-N	228.291	2.947	30	3	BFEF	
C=C[C@H]1CC(=O)c2cc(F)ccc2N1C(=O)OC	40393593	WNFIFKYXUDUTNT-VIFPVBQESA-N	249.241	2.540	30	1	BFEF	
C/C=C/C#CC#C/C=C\C=C/CCOC(C)=O	238785924	YKZWQXRQDPGAGQ-ZXQARXGMSA-N	228.291	2.635	30	1	BFEF	
C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)[C@@H]2OC	2356641317	LWOXGOCDYCTVAW-RYMFRWLXSA-N	220.312	2.583	30	1	BFEF	
COc1c(/C=N/O)ccc2c1OC(C)(C)C=C2	72182023	NELGBFGZNZWNRU-RIYZIHGNSA-N	233.267	2.688	30	1	BFEF	
C#CCN(C)[C@H](C)[C@@H]([18F])c1ccccc1	102908082	LUGLODFDTPSDMS-DTIOTQPPSA-N	204.279	2.651	30	1	BFEF	
CC/C=C\C(=O)CCc1ccc(O)c(OC)c1	217519996	UVMIENUNWLNKDK-PLNGDYQASA-N	234.295	2.869	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@H]2CC=C(C)[C@@H]2C1	2356420133	PSJVMHPTSMKIJY-QPSCCSFWSA-N	236.355	2.668	30	1	BFEF	
O=C1C2=C(CCCCC2)[C@@H]2CCCC[C@]12O	1634596	UMFAPXWKPZXOEO-GXTWGEPZSA-N	220.312	2.751	30	1	BFEF	
C=C1CC[C@H](C(C)C)C=C2[C@@H]1[C@@H](O)C[C@@]2(C)O	15264206	ALERBLCFPFNITD-SPWCGHHHSA-N	236.355	2.667	30	1	BFEF	biogenic
C=C(C)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C	62611950	JPVDGXUSNAEUIC-TYNCELHUSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
O=[S@@](c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	169705211	NDPMISSKQMGYLJ-KEYYUXOJSA-N	244.315	2.892	30	1	BFEF	
C#CCNCC(=C)c1ccc(Cl)cc1	299854894	AONVMXSMCWGOIQ-UHFFFAOYSA-N	205.688	2.576	30	1	BFEF	
C#CCN1c2ccncc2Sc2ncccc21	1857634692	DSOLXSAURKERPA-UHFFFAOYSA-N	239.303	2.713	30	1	BFEF	
CC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32	1704127	WSRLWSPFIOAYST-UHFFFAOYSA-N	240.258	2.882	30	1	BFEF	biogenic,in-vitro
CCCCCNC1=CC(=O)c2ccccc2C1=O	5501705	UOBLFRLQZGPHNC-UHFFFAOYSA-N	243.306	2.729	30	1	BFEF	
C=C[C@]1(CO)CC[C@@H](C(C)(C)O)C[C@@H]1C(=C)C	15149960	USJQEHIEUGYOFY-UMVBOHGHSA-N	238.371	2.914	30	1	BFEF	biogenic
CC1(C)CC2=NOC(=O)C2=C(c2ccccc2)O1	196425973	BCAYIGMVTYUBQV-UHFFFAOYSA-N	243.262	2.509	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@H](O)[C@H]2O)C1	238788516	BUOBNMBIUOBBCC-FAAHXZRKSA-N	236.355	2.811	30	1	BFEF	
Cc1coc2c1C(=O)[C@]1(C)[C@H](C)CC[C@@H]3O[C@@]31C2	2356419469	TYRVJWYZYYPKEA-GQANPOSXSA-N	246.306	2.901	30	1	BFEF	
CC(C)[C@]1(O)CC[C@@]2(C)O[C@H]2[C@@H]2[C@H](C)CC[C@H]21	2356543095	DWLXWYHSRSVUSR-PLJUSGQGSA-N	238.371	2.987	30	1	BFEF	
CC(=O)C=C[C@@H]1[C@H](C)C[C@H](O)CC1(C)C	2356544148	FEQPLOLFLKUQNO-ADEWGFFLSA-N	210.317	2.565	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@H](O)[C@]3(C)O[C@@]23C1	2356584464	FPAJRRSIWPSYOP-IWTMDLJTSA-N	236.355	2.907	30	1	BFEF	
N#Cc1cccc(-c2cc(NC3CC3)ncn2)c1	82162446	GQHZYRDJZMKAIT-UHFFFAOYSA-N	236.278	2.590	30	1	BFEF	
CCCCCCCCCC(=O)OCC(=O)O	136733258	OEDYQXWQTVGDCG-UHFFFAOYSA-N	230.304	2.755	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1ccc(F)c(F)c1	147661326	UDGLEOVYEDTMAT-AUWJEWJLSA-N	213.227	2.693	30	1	BFEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C	238786810	AJFPOVBARCSOLH-GZCFXPHUSA-N	234.339	2.875	30	1	BFEF	
C=CCc1cccc2nc(C[C@H](C)N(C)C)[nH]c12	587190894	JIIDVYMMJZCNLS-NSHDSACASA-N	243.354	2.784	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](O)CC=C(C)[C@]2(C)C1	2356784556	PAZWPXLXMHFIMX-TUVASFSCSA-N	236.355	2.668	30	1	BFEF	
C=C(C)[C@@H](O)/C=C/c1cccc(OC)c1	7992237	VYZGTIRXPSFICE-GWJCSSMESA-N	204.269	2.645	30	1	BFEF	
N#Cc1ccc2c(c1)CCC=C2n1ccnc1	13827131	WMFHHZOZJZSADW-UHFFFAOYSA-N	221.263	2.590	30	1	BFEF	
C#CC#CCCCC/C=C\C(=O)NC[C@@H](C)CC	216651860	GVXYCOGZGQWTFZ-LLNWESEBSA-N	245.366	2.902	30	1	BFEF	
C=CCc1cccc2nc([C@@H]3CCOC3)[nH]c12	586910743	AKOXFBFZWAIHMB-LLVKDONJSA-N	228.295	2.795	30	1	BFEF	
CC(C)=C1CC(C)(C)[C@H](O)[C@@H]2C1=CC(=O)[C@H]2C	2356326545	XLMGTEHJZGGSIZ-BIGNPOOSSA-N	234.339	2.875	30	1	BFEF	
CC1=CC(=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@@](C)(CO)C[C@H]12	2356721118	UVSPCYVKHYHCBU-URFZWBKFSA-N	234.339	2.566	30	1	BFEF	
Cc1sc2c(c1C)/C(=N\O)c1cccn1-2	5822921	YYUGVXBVYQBTQG-BENRWUELSA-N	218.281	2.696	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C3=C(COC3=O)C(=O)C[C@@H]12	14619280	DUXBZCLJTPCFOX-XHDPSFHLSA-N	248.322	2.645	30	1	BFEF	biogenic
CC1=C2[C@@H](O)C[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)C2(C)C	34457786	NBURJTWYUXMZMQ-BITPFMKHSA-N	234.339	2.565	30	1	BFEF	biogenic,in-vitro
Cc1ccccc1NC(=O)/N=C1\CCCN1C	169315544	AOUAHDPIQAVTPT-NTCAYCPXSA-N	231.299	2.651	30	1	BFEF	
CC(=O)/C=C\[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C	212079128	FEQPLOLFLKUQNO-HFVMWWJESA-N	210.317	2.565	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC[C@]3(C)O[C@H]3C[C@H]12	238747541	RYQABBMOWVCVPW-BYOFLBIVSA-N	248.322	2.762	30	1	BFEF	biogenic
Cc1coc2c1C(=O)[C@]1(C)[C@@H](C)CC[C@H]3O[C@]31C2	238750510	TYRVJWYZYYPKEA-OCVOHJKQSA-N	246.306	2.901	30	1	BFEF	
C=CC/C=C\CCCC[C@H](O)[C@@H](C)NC(C)=O	139818142	RCCSAUXDBVOEJR-XBWLEZLWSA-N	239.359	2.565	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@H]1CCC[C@@H](O)O1	2356547115	YYPYBGKXVLPILT-HOTGVXAUSA-N	242.318	2.569	30	1	BFEF	
CC#CCCC[C@@]1(C)CCCNC1=S	5601231	DRUQSDJLVBDEDD-LBPRGKRZSA-N	209.358	2.897	30	1	BFEF	
C=C(C)[C@H](O)/C=C\c1ccccc1OC	73044233	WSZSSUOYHWIWKN-JLVNDZCYSA-N	204.269	2.645	30	1	BFEF	
C/C1=C\CC(=O)/C(C)=C/[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1	238776543	WGKCHOCRVKQKKB-UNKSCZSKSA-N	248.322	2.810	30	1	BFEF	
Cc1c([C@H](C)C#N)[nH]c2c(C(=O)O)cccc12	587637398	CHBUJKRLPVPQFW-SSDOTTSWSA-N	228.251	2.802	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@H]2C[C@@](C)(CO)C=C2C1=O	1857632188	OSGWBVRRDMORNR-QEJZJMRPSA-N	232.323	2.631	30	1	BFEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C[C@@H](C)C(=O)C[C@H]12	2356432658	IEVRRNVEPZMZKC-LPWJVIDDSA-N	236.355	2.955	30	1	BFEF	
Cc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@H]1[C@]2(C)O	2356594416	UCPJRNGBCVLKTH-BYNSBNAKSA-N	232.323	2.723	30	1	BFEF	
CC(C)(C)c1ccc(/C=C/C(=O)NO)cc1	14980410	YAQWGLLWVLAPIR-RMKNXTFCSA-N	219.284	2.503	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@]2(C)[C@H](O)CCC3(C)C	85877931	OHOHYEGETNXOJK-VVSAWPALSA-N	234.339	2.565	30	1	BFEF	
C=C(C)n1c(=O)n(C(=O)CCC)c2ccccc21	103207658	GVTLUNFCVWZJDG-UHFFFAOYSA-N	244.294	2.734	30	1	BFEF	
C#Cc1ccc(Nc2ccccc2C(N)=O)cc1	169312801	XGKGVOWMAOYNJX-UHFFFAOYSA-N	236.274	2.510	30	1	BFEF	
C#CCNC(=O)/C(C)=C(\C)c1ccc(C)cc1	169339183	AJCDAZJNFUARBH-OUKQBFOZSA-N	227.307	2.538	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C/CCOC(C)=O	238740414	YKZWQXRQDPGAGQ-VIGTXSPVSA-N	228.291	2.635	30	1	BFEF	
Oc1[nH]c2ccccc2c1C=NN1CCCCC1	299872370	BVWAKSKHKFCYJZ-UHFFFAOYSA-N	243.310	2.693	30	1	BFEF	aggregator
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CCC[C@]2(C)C[C@H]1O	2356534384	BDXMGDXQTJKGNW-RYMFRWLXSA-N	224.344	2.501	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@H](C)O[C@@H]3C[C@@H]12	2356624582	ZBERYTAFOQCJIP-XXINRUCKSA-N	248.322	2.618	30	1	BFEF	
O=C1CCCC=C1[C@@H](O)C1CCCCC1	3965598	LPYZYGONAYAVEQ-ZDUSSCGKSA-N	208.301	2.607	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@@H](C)CCC[C@H]2CC1=O	14493267	XNORMQKITMTNGH-CHIMOYNISA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)CC[C@H]12	2356492766	CSWGBLVUKVWCOS-ZIAGYGMSSA-N	248.322	2.523	30	1	BFEF	
C#CC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1	13682207	RRFLDGUEDAERPR-OAHLLOKOSA-N	241.334	2.665	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(CO)C=CC(=O)C(=C)[C@@H]2C1	14452543	AOOKMWKTMLYYLW-IPYPFGDCSA-N	232.323	2.653	30	1	BFEF	biogenic
C=C(C)[C@H]1CC(=O)C2=CC[C@@H](O)[C@H](C)[C@@]2(C)C1	199391416	ADFOBJKOWRHSOK-HTTKSJEASA-N	234.339	2.875	30	1	BFEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC=C[C@@H]2C(=O)[C@@H]1O	136483359	UALVHXGADCCBEW-KMCWBVRRSA-N	234.339	2.731	30	1	BFEF	
Cc1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1	587021981	MSIJKSQFLBGKHD-UHFFFAOYSA-N	240.291	2.867	30	1	BFEF	
CC(C)C1=C[C@H](O)[C@]2(C)CCC[C@H](C)[C@@]23O[C@@H]13	2356560223	PWTLWGICDMCRKE-PSWFKFNGSA-N	236.355	2.907	30	1	BFEF	
CCON/C=N/c1cc(C)cc(C)c1OCC	5862988	ALZQAAWYGSSCLL-UHFFFAOYSA-N	236.315	2.903	30	1	BFEF	
C=C1[C@H]2CC[C@H]([C@@H]2OC)[C@]1(C)CCC=O	85546658	JWXGUOJEQFYZNG-FDYHWXHSSA-N	208.301	2.583	30	1	BFEF	biogenic,in-vitro
CC(C)Cc1ccc(CCC(=O)N(C)O)cc1	26253536	QVLFOJMZUOQDDH-UHFFFAOYSA-N	235.327	2.665	30	1	BFEF	
CCCCCCCCc1cc(O)nc(O)n1	653825835	FFUCZOVRXSEBIS-UHFFFAOYSA-N	224.304	2.791	30	1	BFEF	
Cc1ccc2c(c1C=O)[C@](C)(C=O)CC2(C)C	13378865	TYEKKGOLTVUTJI-HNNXBMFYSA-N	230.307	2.945	30	1	BFEF	biogenic
C[C@@H]1N/C(=N/CC(F)(F)F)Nc2ccccc21	29131320	RPRLTSNWXVNRID-ZETCQYMHSA-N	243.232	2.681	30	1	BFEF	
CO/N=C(/Cc1ccccc1C)c1cccnc1	73413528	WZTYNKJQYRVLGZ-ICFOKQHNSA-N	240.306	2.983	30	1	BFEF	
C=C[C@H](O)C#C[C@@H](O)/C=C\CCCCCCC	238780371	NFLUODVHUXAQCH-PBARLCFESA-N	236.355	2.814	30	1	BFEF	
C=C(C)C#Cc1ccc(CCC(=O)O)cc1	653721748	MUQVQFYSCZFIMO-UHFFFAOYSA-N	214.264	2.631	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CO	2356723408	IEGKNJVXGXXYJC-YWPYICTPSA-N	236.355	2.957	30	1	BFEF	
C=C(C)C[N+](C)(C)c1cccc(OC)c1	13586876	VRYWRWHOJRGRJA-UHFFFAOYSA-N	206.309	2.838	30	1	BFEF	
O/N=C/C1CCN(CCCc2ccccc2)CC1	28971407	XEUGRELAZPRVAO-DTQAZKPQSA-N	246.354	2.791	30	1	BFEF	
C=CCN1CC[C@H]2c3cc(O)ccc3C[C@H]1[C@@H]2C	194944467	ZOJJMIHMCCDEFD-XFJVYGCCSA-N	243.350	2.928	30	1	BFEF	
CC1=C2C[C@H](C(=O)O)CC[C@@]2(C)CCC1=O	238785770	JVLXBFGSUGABQB-RNCFNFMXSA-N	222.284	2.557	30	1	BFEF	
C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1CCCC	299855285	AWDYUCWIUFOUNB-CQSZACIVSA-N	244.338	2.995	30	1	BFEF	
C=C(C#Cc1cc(Cl)ccc1OC)CCO	587898702	LDQMEPVIOHCOHF-UHFFFAOYSA-N	236.698	2.639	30	1	BFEF	
CC(=O)C=C[C@H]1[C@@H](C)CC(=O)CC1(C)C	2356418512	LFINYQLDKKVZCA-CABZTGNLSA-N	208.301	2.773	30	1	BFEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)C3(C)C	34457785	CSYGBALGUZIIBA-KLPZLMTLSA-N	234.339	2.566	30	1	BFEF	biogenic,in-vitro
N#Cc1c(Cl)nc(S)nc1-c1ccco1	96910380	VLNNXJIXRUNAER-UHFFFAOYSA-N	237.671	2.550	30	1	BFEF	
CC[C@H](C)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356485337	BTZAUNXBRRRYSC-PLMOITTCSA-N	221.344	2.894	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@@H](O)CCC	2356649821	ZUECWYDJLXPMNJ-HNNXBMFYSA-N	214.308	2.843	30	1	BFEF	
C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21	13826519	MHHLELSXRBTNRD-TZMCWYRMSA-N	229.323	2.682	30	1	BFEF	
CC[C@@H](c1ccccc1)[C@H](CS)C(=O)O	26972381	POZMELQZYXUDDD-QWRGUYRKSA-N	224.325	2.811	30	1	BFEF	
CC1(C)C[C@@H]2C(=CC(=O)[C@@]2(C)O)[C@@]2(C)C[C@H]2C1	14442563	RQZGCZIEUZCSMD-OLJUCXRQSA-N	234.339	2.709	30	1	BFEF	
C[C@@H](C(=O)N(C)O)c1ccc2ccccc2c1	27556718	HMSPAZCQILPMIK-SNVBAGLBSA-N	229.279	2.791	30	1	BFEF	in-vivo
CN(O)C(=O)Cc1ccc(-c2ccccc2)cc1	28100811	OKCNSKAFTYDWAP-UHFFFAOYSA-N	241.290	2.744	30	1	BFEF	in-vivo
C=C(C)[C@@H]1C[C@H](C=O)[C@@H]2C[C@H](O)C[C@H](C)[C@H]2C1	2356458117	GOELXXTWMYTHIT-QFEQQRJNSA-N	236.355	2.811	30	1	BFEF	
N#Cc1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1	95576760	QAPQNAMRJWTPBW-QWHCGFSZSA-N	226.279	2.851	30	1	BFEF	
C=C(C)[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2	95912084	WZPRDXQRYVCWDT-BTFPBAQTSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C=C1CCC[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]12	196661430	WCAXUHZTOKKFKQ-PWNZVWSESA-N	238.371	2.891	30	1	BFEF	
N#CCCn1nc2cc1Oc1ccc(F)cc1-2	587876123	ZJRFFRRNJXWCJY-UHFFFAOYSA-N	229.214	2.709	30	1	BFEF	
CC/C=C/C1=C(O)C(=O)c2c(O)cccc2C1=O	34434537	HXVSKDDQNYTBHP-HWKANZROSA-N	244.246	2.550	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=CC[C@H]12	2356581079	JOEBJGMBYIYVJI-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
CC#CC#CC#C/C=C/C=C\CCCCCO	238785498	CFGBAIRVCVIHCZ-OCBXPSTGSA-N	226.319	2.682	30	1	BFEF	
O=C(C1=COCCO1)c1coc2ccccc12	587280917	IKCXSMZQTLUCJZ-UHFFFAOYSA-N	230.219	2.504	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(CC=O)[C@H]2C(=C)C	2356480824	SXEOWRCPPMKYMP-QVHKTLOISA-N	248.322	2.666	30	1	BFEF	
CC[C@@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1	587956828	XDIIKUXPGKEABV-ZCFIWIBFSA-N	234.690	2.996	30	1	BFEF	
C#Cc1cccc(Oc2cc(C(=O)O)ccn2)c1	958076356	QYHPRSDCMUCFKN-UHFFFAOYSA-N	239.230	2.553	30	1	BFEF	
CON=C1CCN2CC[C@@]3(CCCC3(C)C)[C@H]12	2356507318	RLRGIDPTOZXDAP-JSGCOSHPSA-N	236.359	2.663	30	1	BFEF	
CC[C@@]12CCC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O	29480242	NYNDTCWPKBQPCE-CBBWQLFWSA-N	234.339	2.853	30	1	BFEF	
C=C(C(=O)CC)[C@H](O)c1ccccc1Cl	34623727	VIWUCOVDVUPIBI-LBPRGKRZSA-N	224.687	2.909	30	1	BFEF	
CC#CC#CCC/C=C/C=C\C(=O)NCC(C)C	38313771	FOAKNWSNLWCNHO-MRBUWEIXSA-N	243.350	2.678	30	1	BFEF	
C=C1[C@H](O)C[C@H]2[C@]13C[C@@H]([C@H]1C[C@]12C)C3(C)C	238765905	OEBQIJYZRYBJPY-SONOJGRGSA-N	218.340	2.996	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cccc(Cl)c2[nH]1	587257528	DLCCQKUGIBZMIA-GFCCVEGCSA-N	235.718	2.966	30	1	BFEF	
C[C@@H]1C[C@@H]2O[C@]23[C@@](C)(O)C(C)(C)[C@H]2CC[C@@]13C2	2356340743	WYVWDOLLHTZPHQ-DHIIWHAXSA-N	236.355	2.741	30	1	BFEF	
O=C1C2=C(CCCCC2)[C@H]2CCCC[C@]12O	1634595	UMFAPXWKPZXOEO-TZMCWYRMSA-N	220.312	2.751	30	1	BFEF	
CC1=Cc2c(c(C)cc(O)c2C(C)C)C(=O)C1=O	14445073	KAIIHLMDZDKJOC-UHFFFAOYSA-N	244.290	2.993	30	1	BFEF	biogenic,in-vitro
N#CCc1cccc(C#Cc2csc(F)n2)c1	66098048	SPURXWRBPVNQJO-UHFFFAOYSA-N	242.278	2.748	30	1	BFEF	
C=C[C@](C)(O)CCC=CCCC=C(C)CO	2356466849	UZYQOQVQVNHEEQ-AWEZNQCLSA-N	224.344	2.979	30	1	BFEF	
C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1CC[C@@H]2C(=O)CO	40411202	ZKICAUCMQVTPQE-JLNYLFASSA-N	236.355	2.812	30	1	BFEF	
Cc1n[nH]c2ncc(C#N)c(-c3ccccc3)c12	63298566	BTHLNBWTKKAULX-UHFFFAOYSA-N	234.262	2.805	30	1	BFEF	
C=CCN1CC[C@H]2Cc3cccc(OC)c3C[C@@H]21	13826909	RRAWYIITFCQESJ-ZFWWWQNUSA-N	243.350	2.670	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@]2(C)CC[C@H](O)C3(C)C	85877936	ZSUBHNATSGTQDE-ARUSPNSKSA-N	234.339	2.565	30	1	BFEF	
CC(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@@H](O)[C@@H]2C	238789135	XCULNVLMRRXDLM-MUYACECFSA-N	234.339	2.731	30	1	BFEF	
C[C@@H]1CCC(=O)C2=CC(=O)[C@@H]3[C@H](C3(C)C)[C@]21C	2356574628	GUEXXPFDDWZAAQ-QFKGGZDISA-N	232.323	2.773	30	1	BFEF	
C=C1CC=CC(C)(C)[C@H]1CC=C(C)[C@H](O)CO	2356789969	DYJVYLLTQDRYIV-UONOGXRCSA-N	236.355	2.835	30	1	BFEF	
CC(C)/C=C1\CC[C@H](CN2CCCC2)C1=O	1625816	PDWAHNOHUMUMNV-CNELAYHGSA-N	221.344	2.644	30	1	BFEF	
C[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1	27437223	GTBBZHDSQOQFMT-OCHBPSSRSA-N	232.347	2.611	30	1	BFEF	
C=CCN1C[C@H]2C[C@@]2(c2ccc(C)cc2)C1	27552030	WNFJMANZFHWBJK-CABCVRRESA-N	213.324	2.754	30	1	BFEF	
N#C[C@@H](c1ccccc1)[C@H]1CN2CCC1CC2	95588363	GZWBPBAFHZMUEH-GJZGRUSLSA-N	226.323	2.636	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(C=CC(=O)O)ccc2O1	2356511269	DORZBSAPGTWEGQ-ZDUSSCGKSA-N	230.263	2.664	30	1	BFEF	
C=C(C(=O)O)[C@H]1CCC(C)=C2C(=O)C=C(C)[C@@H]2C1	14619527	YBFOBRDUQVMFHB-RYUDHWBXSA-N	246.306	2.889	30	1	BFEF	biogenic
C=CCCC[C@@H]1O[C@@H]1/C=C/C#CC#CC#CC	15274053	TWFPPJZBGHLAMD-KBYULJEUSA-N	224.303	2.696	30	1	BFEF	
CCCOCC/N=C1\Nc2ccccc2[C@H](C)N1	29131088	WFUZTEQWAJXXOA-NSHDSACASA-N	247.342	2.545	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@H]12	38918830	WKKJGHCXVKEJNU-AICCOOGYSA-N	238.371	2.747	30	1	BFEF	biogenic,in-vitro
CC#Cc1nc2cccc(C(F)(F)F)c2[nH]1	587952693	AXBJPMBQZOOLCV-UHFFFAOYSA-N	224.185	2.953	30	1	BFEF	
C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C=O)[C@H]2OC	2356641318	LWOXGOCDYCTVAW-ZUWCUPBKSA-N	220.312	2.583	30	1	BFEF	
Cc1coc2c1C[C@H]1O[C@]1(C)CC[C@@H]1O[C@]1(C)C2	14773415	FNQFNSGVMLMZNV-GBJTYRQASA-N	248.322	2.782	30	1	BFEF	
CC(=O)/C=C/c1ccc(OC(C)C)c(O)c1	217639991	UBVJXOXWXANIFB-SNAWJCMRSA-N	220.268	2.782	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@H]2C(=C(C)C(=O)C[C@H]2O)C1	238772170	CJYUTPXYHGLSIV-JTNHKYCSSA-N	220.312	2.629	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](C[C@H]4C[C@H]43)C[C@H]12	238778677	KSHYBRGJCONCFY-KMTCVKGLSA-N	218.296	2.540	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)C[C@@H](O)C[C@H]2CO	238781791	LOLOOEMMLLRJKC-GZBLMMOJSA-N	238.371	2.748	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)[C@@H]2[C@H]1CC[C@@H](O)C2(C)C	15262472	BQBQOPFBRCPZOA-XJFOESAGSA-N	236.355	2.667	30	1	BFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H]2[C@@H]1O	39077070	YYJZEVFUWRXYOT-UXXRCYHCSA-N	238.371	2.747	30	1	BFEF	
CC(C)/N=C1/C=C(O)c2ccccc2C1=O	100879593	OKTUATCEPFBSPR-KAMYIIQDSA-N	215.252	2.631	30	1	BFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC#N)O2	587387985	YDMYESQTAYZXME-CQSZACIVSA-N	244.294	2.605	30	1	BFEF	
C=C1CC[C@@H]2O[C@]2(CO)CC[C@H]2[C@@H]1CC2(C)C	13383784	PUIHQHPNBOICHY-OSFYFWSMSA-N	236.355	2.909	30	1	BFEF	biogenic
CC(C)=C1Oc2ccc3ccc(=O)oc3c2C1=O	14691884	CHZIBLGRVXFTDK-UHFFFAOYSA-N	242.230	2.662	30	1	BFEF	biogenic
CCCCCCCC(=O)OCC[N+](C)(C)C	85589858	AKYPZHWYYXDGEW-UHFFFAOYSA-N	230.372	2.596	30	1	BFEF	endogenous,in-man
C#CCO/N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C	100196255	RYOCQKYEVIJALB-QENXKPKHSA-N	205.301	2.838	30	1	BFEF	in-vitro
CC1(C)C=CC(=O)C(C=CBr)=C1	2356425667	IEGFKNRRZZTJIU-UHFFFAOYSA-N	227.101	2.987	30	1	BFEF	
C/C(=N\c1ccccc1)C1=C(O)SCC1=O	8579656	CNJDUOGVWKRBHT-MDWZMJQESA-N	233.292	2.865	30	1	BFEF	
C=C1C=CC[C@@H](C)[C@@]1(C)CCC1=C[C@@H](O)OC1=O	15273491	DNVMNEBSCNECGO-ZLDLUXBVSA-N	248.322	2.727	30	1	BFEF	
C/C(=N\OC(=O)c1ccccc1)c1nccs1	33675086	ZOXAYGSKARQJMU-NTEUORMPSA-N	246.291	2.724	30	1	BFEF	
CC=CC#CC#CC=CC=CCCCCO	2356395396	PHPKHTGDNORAIS-UHFFFAOYSA-N	214.308	2.844	30	1	BFEF	
CC(=O)OC1=CCC[C@H]2CC(C(C)=O)=C[C@]12C	2356659680	OATRFOOJZKLEPG-JSGCOSHPSA-N	234.295	2.769	30	1	BFEF	
CC[C@H](C)C1=C(OC)C(=O)[C@@](C)(CC)[C@@H](O)C1	2356721896	RPNVRNPUCWFLOZ-CHIMOYNISA-N	240.343	2.683	30	1	BFEF	
CCCCOc1ccc(/C=C/C(=O)N(C)O)cc1	28110154	HAQOPUCXUDNSDH-JXMROGBWSA-N	249.310	2.726	30	1	BFEF	in-vivo
ON=C1c2ccccc2-c2ccc(O)cc21	263609082	UQUMVFGOCCTDTB-UHFFFAOYSA-N	211.220	2.599	30	1	BFEF	
C#CCCCCN1C=CC=CC1=CN=O	1857539775	QUWADLGXPRXKNF-UHFFFAOYSA-N	202.257	2.783	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@](C)(O)CC[C@]13O)C2(C)C	2356400023	NQLXWYSVHYWJDG-FWZIUSJTSA-N	236.355	2.501	30	1	BFEF	
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CCC[C@@]2(C)C[C@H]1O	2356534381	BDXMGDXQTJKGNW-MRTXSQPYSA-N	224.344	2.501	30	1	BFEF	
C=CCN1CCC[C@](C)(c2cccc(O)c2)C1	3637916	PDNXCHZQJQBVIV-HNNXBMFYSA-N	231.339	2.932	30	1	BFEF	
CCC(=O)/C=C\C=C\C(=O)c1ccccc1	28232606	QRJKMWGNSUVAHJ-NAKBGQTNSA-N	214.264	2.961	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@@H](O)C[C@H](C)[C@@]2(C)C1	85848462	MZPGODIAQREELD-WHRXGGIHSA-N	236.355	2.955	30	1	BFEF	in-man
C=C1CC[C@@H](O)[C@]2(C)CC/C(=C(/C)CO)C[C@@H]12	146358418	WOUWIAPWHCZUBH-XMFCPKQUSA-N	236.355	2.813	30	1	BFEF	
C=C1C/C=C/C(C)(C)C[C@@H](O)/C(C)=C/C[C@@H]1O	169291802	QETDLTFNRYOLAT-ATJPOXMGSA-N	236.355	2.977	30	1	BFEF	
C=C1CCC=C[C@H](C)C(=O)[C@]2(O)[C@H]1CC2(C)C	2356468544	HHZXYLJYXOHNNF-SLEUVZQESA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)[C@@H](O)C[C@@H]12	2356551065	YULOSMAIJZMXGD-RHTUOURWSA-N	238.371	2.604	30	1	BFEF	
CC1=CC[C@]2(CC1=O)[C@H](C)[C@@H](O)C[C@@H]2C(C)C	2356775847	OWUULLGACRJNPQ-CXTNEJHOSA-N	236.355	2.955	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(C)=C2C1	15268866	BZCYMOOQNNLDTQ-IPYPFGDCSA-N	236.355	2.813	30	1	BFEF	biogenic
CC1(C)C[C@@H]2[C@H](O)CC[C@H]3O[C@]3(C)CC[C@H]21	34505160	SBEAPGVVWPHQSD-WRYZSIRCSA-N	224.344	2.741	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12	85854218	PDEJECFRCJOMEN-ZOAWPARFSA-N	248.322	2.522	30	1	BFEF	
N#Cc1c([C@@H]2CCOC2)[nH]c2cccc(F)c12	587636006	WUDFEGQWNRNXCW-MRVPVSSYSA-N	230.242	2.683	30	1	BFEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC	13305466	PHYSEYYYFQMJGP-KGLIPLIRSA-N	248.278	2.619	30	1	BFEF	biogenic
C=CCN1CC[C@@H]2c3ccccc3CC[C@H]21	28757606	KJAVUVIRTPBAPJ-HUUCEWRRSA-N	213.324	2.977	30	1	BFEF	
CC1=CC(=O)c2c(C)ccc(C)c2C1=O	28873759	UYWGWSNISMHZQQ-UHFFFAOYSA-N	200.237	2.629	30	1	BFEF	
CCCCC[C@H]1C(=O)C=C[C@@H]1CC(=O)OC	40379460	PIVSLSVPWXCWFO-GHMZBOCLSA-N	224.300	2.501	30	1	BFEF	
C=CCC(C)(C)c1nc2cc(N)c(N)cc2[nH]1	587954193	HNSBIHSTWFUQHR-UHFFFAOYSA-N	230.315	2.581	30	1	BFEF	
CCC/C=C1/Oc2c(ccc(OC)c2OC)C1=O	1857646236	UWZLQERWKGMDPN-UXBLZVDNSA-N	248.278	2.963	30	1	BFEF	
C/C=C(/C)C(=O)OC/C=C/C#CC#CCCC	13433954	IPSFXGSZFRZGED-WZDKSCSOSA-N	230.307	2.859	30	1	BFEF	
Cc1cccc(C)c1/N=C(/NC#N)NC(C)(C)C	33855198	GGRLOLARDKIMDE-UHFFFAOYSA-N	244.342	2.750	30	1	BFEF	
CC(=O)CCC[C@]1(C)CCC(C(C)=O)=CC1=O	238786174	BXCOPPIWRBSTTE-CQSZACIVSA-N	236.311	2.630	30	1	BFEF	
Cc1cc2c(cc1O)[C@@](C)(O)C=C(C(C)C)C2=O	2356618766	GXTKMOFOIJHUGC-HNNXBMFYSA-N	246.306	2.687	30	1	BFEF	
CC=CC#CC#CC=CC=CCCOC(C)=O	2356696886	YKZWQXRQDPGAGQ-UHFFFAOYSA-N	228.291	2.635	30	1	BFEF	
CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)CC[C@@]2(O)C(C)C	14445166	DPIHWKGKQBZIAZ-GVUJHPQVSA-N	236.355	2.955	30	1	BFEF	
C[C@@H]1CCC[C@@]2(C)[C@H](c3ccoc3)C(=O)[C@H]3O[C@@]312	34507651	XIVJRKHWYOXSOV-JIQWVAHOSA-N	246.306	2.910	30	1	BFEF	
C/C=C(\NC(=O)CCCCCCCC)C(=O)O	44221434	VUAOXPKYIYYINY-WCIBSUBMSA-N	241.331	2.842	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1ccc(F)cc1	1911573976	COZPICPYPNVCOQ-YSKGHYERSA-N	236.286	2.959	30	1	BFEF	
CC=CC#CC(=CC=CC(=O)OC)SC	2356593877	AJETYWZVYZWNNH-UHFFFAOYSA-N	222.309	2.542	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)[C@@H](O)CC=C(C)[C@@H]2C1	15206339	YBIBSDUAZCWVKB-QPSCCSFWSA-N	236.355	2.668	30	1	BFEF	biogenic
C=C1CC[C@@H](C(C)(C)O)C[C@@H]2[C@H]1CC[C@@]2(C)O	15265085	BOHKTRDVMITGRB-QVHKTLOISA-N	238.371	2.891	30	1	BFEF	
CC1=CC(=O)c2[nH]c3ccc(F)cc3c2C1=O	34375537	WVHVMCSMAZECJW-UHFFFAOYSA-N	229.210	2.632	30	1	BFEF	
CC/C(=N/NC(N)=S)[C@H](C)CC=C(C)C	40863965	OEEZKBBYSDCNON-BLKPKJALSA-N	227.377	2.578	30	1	BFEF	
Cn1cnc2cc(C#Cc3ccccc3)ccc21	66156764	JJUFSGIIQIFBBK-UHFFFAOYSA-N	232.286	2.973	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C=C(\C)C(=O)C/C=C(\C)C[C@@H]12	238735040	REZOKDKHEDAFQF-NQTMQBCGSA-N	246.306	2.730	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)CC[C@@H]12	238736865	QELPHSJDYAPDHF-DQICQQHDSA-N	248.322	2.523	30	1	BFEF	biogenic
Cc1cc(O)ccc1-c1ccc(C#N)n1C	1772655224	NOUSIANUWXKIJJ-UHFFFAOYSA-N	212.252	2.578	30	1	BFEF	
C[Si](C)(C)C#Cc1cc2nsnc2cc1N	1857754488	BHYVUSXQSMTTHF-UHFFFAOYSA-N	247.399	2.502	30	1	BFEF	
N#Cc1nc2ccccc2c2nc3ccccc3n12	1515882	ACFTUKAXDUOFKW-UHFFFAOYSA-N	244.257	2.907	30	1	BFEF	
CC/C=C/C#CC(=O)c1ccc(/C=C\C(=O)O)o1	31970624	ZLZFXXJOALTVDA-USGIZOSYSA-N	244.246	2.530	30	1	BFEF	
CCCCCCC[C@@H](O)C[C@@H]1CCC(=O)O1	85966549	YVBBRRDESNXXTK-NEPJUHHUSA-N	228.332	2.804	30	1	BFEF	
C#C/C=C/C[C@@H](O)[C@H](O)C/C=C\C/C=C/CC	140343500	IAEFGPNTEIJHNJ-BOUWRWNBSA-N	234.339	2.590	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cccnn1	587913571	XEBDEDVEFXODMD-UHFFFAOYSA-N	244.681	2.538	30	1	BFEF	
CCN=C(C)c1cc2ccccc2oc1=O	2356581532	ZKCUKYWRXSTEPF-UHFFFAOYSA-N	215.252	2.622	30	1	BFEF	
C=C[C@H](C)[C@H](C(=O)c1ccccc1)N(C)C	205935	GSXQOQKFUFVXLV-WCQYABFASA-N	217.312	2.622	30	3	BFEF	
CN(C)c1nccc(Nc2ccccc2)c1C#N	20155272	CXYPCDAMGYSEGZ-UHFFFAOYSA-N	238.294	2.763	30	3	BFEF	
C=C(C)[C@@H](O)/C=C/c1ccccc1OC	7992231	WSZSSUOYHWIWKN-BCPZQOPPSA-N	204.269	2.645	30	1	BFEF	
O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1	38624499	YWZBYSBZDQWXGQ-XNTDXEJSSA-N	247.294	2.850	30	1	BFEF	in-vivo
CC(=O)[C@@H]1C(=O)C=C(C)C[C@@H]1c1ccccc1	39255062	QMNALYFTKWXCPD-HIFRSBDPSA-N	228.291	2.895	30	1	BFEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@@H]([C@@H]21)C3(C)C	2356399659	CSYGBALGUZIIBA-GFCLTOETSA-N	234.339	2.566	30	1	BFEF	
O=[N+]([O-])c1ccc(C=NN2CCCCCC2)cc1	263591500	YEFOWGFKCOZUDR-UHFFFAOYSA-N	247.298	2.805	30	3	BFEF	
C=C[C@H]1C[C@H](O)C(C)(C)Oc2cc(C)c(O)cc21	15268282	DYXGWEYZDXILMS-HZMBPMFUSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
OCCC#Cc1ccccc1C#Cc1ccccc1	28648730	UEQOGGZQIRGICM-UHFFFAOYSA-N	246.309	2.820	30	1	BFEF	
C=CCSc1ncnc2c1cnn2CCC	28894415	YHMDRVVJGKKYQO-UHFFFAOYSA-N	234.328	2.514	30	1	BFEF	
CC1=CC(=O)C=CC1=Nc1ccc(N(C)C)cc1	253673487	IUCMTDKRLIEOCH-UHFFFAOYSA-N	240.306	2.910	30	3	BFEF	
Cc1coc2c1C[C@@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)C2	5663086	FNQFNSGVMLMZNV-CBBWQLFWSA-N	248.322	2.782	30	1	BFEF	in-man
C=C(C)C[C@@H](O)COCc1ccc(OC)cc1	82047660	FAKDGDAFAOYFCF-CYBMUJFWSA-N	236.311	2.539	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(O)C1	2356419526	VYURTLPOXNXZPV-KFWWJZLASA-N	236.355	2.813	30	1	BFEF	
COc1ccc([C@H]2C=CC(=O)CC2)c(OC)c1	95571410	MRCGSKRFUOGWAB-JTQLQIEISA-N	232.279	2.707	30	3	BFEF	
C[C@@H](C(=O)N(C)O)c1cc2ccccc2s1	13762789	OMJZYOLFVJFQMC-MRVPVSSYSA-N	235.308	2.852	30	1	BFEF	
CCCN[C@@H]1CCc2c(C#N)cccc2[C@@H]1C	27749200	CZBFFLYTWBQJJK-XHDPSFHLSA-N	228.339	2.976	30	1	BFEF	
C=C(C)[C@H]1Cc2c(OC)cc(OC)cc2O1	34175646	LARLKGWCSHGPBQ-LLVKDONJSA-N	220.268	2.583	30	1	BFEF	
COc1ccc(C(=O)/C=C/c2cccn2C)cc1	169323645	GABAAHLQKQOULX-JXMROGBWSA-N	241.290	2.930	30	1	BFEF	
CC1=CO[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3C(=O)[C@H]12	238765461	MCBCRNSGLGHFSE-PBPRBODISA-N	248.322	2.762	30	1	BFEF	
CC(=O)C=CNc1ccc(Br)cc1	2356854287	RNHUFXBMBDNHCR-UHFFFAOYSA-N	240.100	2.964	30	1	BFEF	
COc1cc(O)cc2c1[C@]1(C=CC(=O)CC1)CC2	13383057	INYHBBQIKOOHDX-HNNXBMFYSA-N	244.290	2.504	30	1	BFEF	biogenic
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12	38813612	WKKJGHCXVKEJNU-ZSAUSMIDSA-N	238.371	2.747	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@]3(C)CCC(=O)C(C)=C3C[C@@H]12	86036497	BPLQJGDRWSHVJJ-XEGUGMAKSA-N	246.306	2.564	30	1	BFEF	
N#Cc1ccc([C@H]2CCCc3cncn32)c(F)c1	103231349	SENWRDHZQKBEPY-CQSZACIVSA-N	241.269	2.820	30	1	BFEF	
C=C1CO[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@H]13	238741473	DMAQAYJMMDODRC-VLDCTWHGSA-N	234.339	2.925	30	1	BFEF	
CC1=C2C(=O)O[C@@H](c3ccco3)[C@]2(C)CCC1=O	238748832	JWSJBZCBSHSUDY-GXTWGEPZSA-N	246.262	2.563	30	1	BFEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3CCOC3)nc2c1	586912797	VYIYTBXMCKKIKT-MRVPVSSYSA-N	247.685	2.592	30	1	BFEF	
Cc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@H]1[C@@]2(C)O	2356594418	UCPJRNGBCVLKTH-XQLPTFJDSA-N	232.323	2.723	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@H]3C[C@@H]12	2356617813	RYQABBMOWVCVPW-XFMPKHEZSA-N	248.322	2.762	30	1	BFEF	
C=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@]12O	14452503	GCSWZEMBYQPKIG-LSDHHAIUSA-N	246.306	2.625	30	1	BFEF	biogenic
C=C(C)[C@@H]1CCc2c(O)ccc3c2[C@H]1OC3=O	14659789	UPXYHXRFSROPHM-SDBXPKJASA-N	230.263	2.742	30	1	BFEF	biogenic
C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)[C@H](O)C=C[C@H]2O	29041924	SQXTYAWGCAPKAP-JJXSEGSLSA-N	246.350	2.753	30	1	BFEF	
CC1=C2C=C[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O	29483451	NYVZYABSZXZXMK-UXOAXIEHSA-N	232.323	2.629	30	1	BFEF	
C=C1[C@@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	33830161	LEEZDPXWPYCRRM-OSFYFWSMSA-N	238.371	2.891	30	1	BFEF	
N#Cc1ccc2cccc3c2c1C(=O)C=C3	49807569	FIXOLFJVCQWTRN-UHFFFAOYSA-N	205.216	2.921	30	1	BFEF	
C/C1=C/CCC2=C[C@H](OC2=O)C(C)(C)/C=C/C1=O	100265718	CAHQQYHQUHYOGU-HGUKSPDNSA-N	246.306	2.730	30	1	BFEF	biogenic,in-vitro
C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN	299853829	QOANYWUWQDIUIF-KOLCDFICSA-N	237.730	2.967	30	1	BFEF	
COc1ccc(/C(=N/O)NC2CCCCC2)cc1	72101492	ODMUYJGOPGLYIH-UHFFFAOYSA-N	248.326	2.753	30	1	BFEF	
C=C1CC[C@H]2[C@H](C)CC[C@H]3C(=O)O[C@@H]1[C@H]23	238753612	HTFVHPREQYPFTB-JUAIVUMSSA-N	206.285	2.540	30	1	BFEF	
C#Cc1cccc(-c2nc3ccc(OC)nc3[nH]2)c1	586881148	TUJXNSRXLFGXOO-UHFFFAOYSA-N	249.273	2.615	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)C[C@@H](O)[C@@H]12	2356288247	ZDTSAKHTRJQQTI-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]2CCC[C@H](C)[C@]12O	2356400710	HTUABYQCHWMMCE-WHRXGGIHSA-N	236.355	2.955	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@H]3O[C@@]32C1	2356641096	CXYOUDDTTPXRLT-RFHZTLPTSA-N	236.311	2.755	30	1	BFEF	
CC(C)C1=C2C[C@H](CO)CC[C@@H]2[C@@H](C)CC1=O	2356666276	KHZOWMIRUOSWHN-QJPTWQEYSA-N	236.355	2.957	30	1	BFEF	
C/C=C\C#CC#C/C=C/COC(=O)C=C(C)C	13433393	OXMXWBHUENSAIH-JWPKELMXSA-N	228.291	2.635	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C1=CC(=O)C1=C2C(=O)OC1	14619276	RJNTWOQXGPYTEQ-HNNXBMFYSA-N	246.306	2.565	30	1	BFEF	biogenic
N#Cc1cccc(C#Cc2csc(CF)n2)c1	28701632	SAUAOCKTTMVEHF-UHFFFAOYSA-N	242.278	2.884	30	1	BFEF	
C/C=C\C#CC#CC/C=C\CCCOC(C)=O	238764379	LKCMSCBQNONMEP-WXRHCNDASA-N	230.307	2.859	30	1	BFEF	
C=CCOc1ccc(/C=C/C(C)=O)cc1O	1857614508	DFXZAPRIEWQHDW-SNAWJCMRSA-N	218.252	2.559	30	1	BFEF	
C=C1CCC[C@]2(C)[C@@H](O)C=C(C(C)(C)O)C[C@H]12	2356609410	YYKNLMBUHZDCCS-IPYPFGDCSA-N	236.355	2.811	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](O)C[C@H]12	2356660041	CHKPFVHCBRAVJP-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
CCCC/C=N/NC1=NCCc2ccccc21	39212509	VOZFRBUBNHGYJD-MHWRWJLKSA-N	229.327	2.755	30	1	BFEF	
N#C[C@@H](c1ccccc1)[C@@H]1CN2CCC1CC2	95588361	GZWBPBAFHZMUEH-LSDHHAIUSA-N	226.323	2.636	30	1	BFEF	
COC(=O)CC[C@@]1(C)[C@H]2CC[C@@]1(C)/C(=N/O)C2	195494761	XCEOSCOLLDESRH-NOMAEXHQSA-N	239.315	2.596	30	1	BFEF	
C=C1CC/C=C(/C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O	238770100	KOZHGHBBKHOGEC-KRDHWONMSA-N	248.322	2.522	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CC=C[C@](C)(O)CO	2356755764	RDBBOGWMVIILJJ-AJNGGQMLSA-N	236.355	2.668	30	1	BFEF	
C[C@]12CCCCC3=CC(=O)C=C[C@@]31OCC2	203763560	HRXKKZDKTGIMAW-ZIAGYGMSSA-N	218.296	2.791	30	3	BFEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@H](O)C[C@H](C)[C@]2(C)C1	257489424	MZPGODIAQREELD-PFFFPCNUSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
O=CCCCc1cc2c3c(cccc3n1)CC2	587214027	NJNREJRIDUSROH-UHFFFAOYSA-N	225.291	2.855	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=CC[C@@H]12	2356475294	XEAAWSHNKCFYSB-UONOGXRCSA-N	248.322	2.523	30	1	BFEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CO	2356510401	XNIDYKVHDSECQN-YUELXQCFSA-N	236.355	2.668	30	1	BFEF	
CCCCCCCCC#Cc1cnc(O)nc1N	653747430	PVDKZDWJSVESEG-UHFFFAOYSA-N	247.342	2.867	30	1	BFEF	
CC1(C)CCC[C@]2(C)C1=CC(=O)C1=C2C(=O)OC1	14619275	RJNTWOQXGPYTEQ-OAHLLOKOSA-N	246.306	2.565	30	1	BFEF	biogenic
C=C1CCC[C@]2(C)CC[C@@](O)(C(C)C)[C@H](O)[C@@H]12	238758415	COXVAMQBQZJIAL-KBUPBQIOSA-N	238.371	2.891	30	1	BFEF	
O=C(O)c1ccc(Br)cc1CS	1772585838	AVTDRLPAAAQEST-UHFFFAOYSA-N	247.113	2.577	30	1	BFEF	
C=C1CC[C@@]2(C(C)C)O[C@H]2[C@H]2[C@@H]1CC[C@]2(C)O	26832516	DHOMMAYDBREASS-MRLBHPIUSA-N	236.355	2.907	30	1	BFEF	
N=C(CS)NCC1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1	299848751	JZVAMLBWJSTIKW-BJDJZHNGSA-N	238.400	2.555	30	1	BFEF	
C[C@H]1CCO[C@H](c2nc3ccc(C#N)cc3[nH]2)C1	586917143	MNCAKYJOEIBJPR-ZANVPECISA-N	241.294	2.922	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@@H]1O	2356549052	PHSSFOKFPYJENE-XPABHHOTSA-N	236.355	2.667	30	1	BFEF	
O=C1C=CC=C/C1=C1/C=C(c2ccccc2)NO1	100612541	TVJRROBJHLWKIA-NTCAYCPXSA-N	237.258	2.512	30	3	BFEF	
C=C(C)[C@@H]1CCc2c(O)ccc3c2[C@@H]1OC3=O	14659795	UPXYHXRFSROPHM-ISVAXAHUSA-N	230.263	2.742	30	1	BFEF	biogenic
Cc1ccc2ccc(CCC(=O)NO)cc2c1	28113281	BYAUMYQMTMBNQC-UHFFFAOYSA-N	229.279	2.586	30	1	BFEF	
C=CCC(C)(C)c1nc2cccc(C(N)=O)c2[nH]1	587954495	XNHJTVXRNZDIFP-UHFFFAOYSA-N	243.310	2.516	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C[C@]2(C)C1=C[C@@H]1O[C@H]12	2356337522	ZQLNOTQNTMDOGU-YWDRAGGISA-N	236.355	2.907	30	1	BFEF	
N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N)C3)c2c1	64453368	MBZJCLUPDBZVMZ-MNOVXSKESA-N	225.295	2.634	30	1	BFEF	in-vivo
C=C1CCC[C@]2(C)CC[C@@](O)(C(C)C)[C@@H](O)[C@H]12	238742790	COXVAMQBQZJIAL-BYNSBNAKSA-N	238.371	2.891	30	1	BFEF	
C=C1CO[C@]23[C@@H](CC[C@@]4(C)O[C@@H]24)[C@@H](C)CC[C@H]13	2356423740	DMAQAYJMMDODRC-YKOQMJMCSA-N	234.339	2.925	30	1	BFEF	
C=C1C=CC(=C(CCCC(=C)CO)C(=O)O)CC1	2356632774	SGLNSLFYBJFCST-UHFFFAOYSA-N	248.322	2.993	30	1	BFEF	
CC#CC#CC#C/C=C/CC[C@@H](CC)OC(C)=O	14722563	SJTCRARDBAAKKS-LPQFERQCSA-N	242.318	2.695	30	1	BFEF	
CN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1	26745903	WVVCLAHKAJICIB-UHFFFAOYSA-N	237.306	2.758	30	1	BFEF	
Cc1nn(C)c(/C=C/c2ccccc2)c1C#N	49125718	JRLHMEHYGPDCRL-CMDGGOBGSA-N	223.279	2.771	30	1	BFEF	
C#CCC1(c2nc3cnncc3[nH]2)CCCCC1	586878987	NJJDMBMBTKZYJS-UHFFFAOYSA-N	240.310	2.578	30	1	BFEF	
C[C@H]1C[C@@H]1c1[nH]c2c(C(=O)O)cccc2c1C#N	587637640	FICAESVRIWFXOB-XVKPBYJWSA-N	240.262	2.861	30	1	BFEF	
CCCCN1CCc2cc(C#N)ccc2C1	1201704027	GRSMDZFQRIQAGW-UHFFFAOYSA-N	214.312	2.716	30	1	BFEF	
C=C1CC[C@@H](C(C)(C)O)[C@@H]2C[C@H](C)C(=O)C[C@@H]12	34506866	IEVRRNVEPZMZKC-WUHRBBMRSA-N	236.355	2.955	30	1	BFEF	biogenic,in-vitro
CON=C(Cc1ccccc1)c1cccnc1	253650597	FPSOYYSGRVQYES-UHFFFAOYSA-N	226.279	2.675	30	1	BFEF	
CC(=O)/C=C/c1cnc(C)c2c1COC(C)(C)O2	1857773403	NKEYGQCSICZBOJ-AATRIKPKSA-N	247.294	2.637	30	1	BFEF	
CC[C@]1(C)O[C@H]1CCC(C)=CCC(=O)OC	2356441215	JSORAKUVTJZTFV-AAEUAGOBSA-N	226.316	2.844	30	1	BFEF	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccco1	6997397	JEWOPEDWAWSKQX-HWKANZROSA-N	233.179	2.677	30	1	BFEF	
C=C(C(=O)OC)[C@@H](O)/C=C(\C)CCC=C(C)C	27846500	YANDEWUSSLSRJT-STRFDMGBSA-N	238.327	2.769	30	1	BFEF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CCC#N	587647245	SOPSXNDBRPQTHB-UHFFFAOYSA-N	229.239	2.841	30	1	BFEF	
CCCCCCC[C@@H](O)[C@H]1OC(=O)C=C1C	2356807482	XULMCPJKMRLAQN-YPMHNXCESA-N	226.316	2.580	30	1	BFEF	
C[C@@H](O)c1ccc(-c2ccc(C#N)n2C)cc1	58591583	RPEVCZKZUHHEQQ-SNVBAGLBSA-N	226.279	2.617	30	1	BFEF	
C[C@@H]1C[C@@H]2O[C@@]23[C@@](C)(O)C(C)(C)[C@H]2CC[C@@]13C2	2356340741	WYVWDOLLHTZPHQ-AWOLGQDMSA-N	236.355	2.741	30	1	BFEF	
CC1=CC(=O)C(=C(O)C=Cc2ccccc2)C1=O	2356428270	DZCWMHWUNHNFIA-UHFFFAOYSA-N	240.258	2.610	30	1	BFEF	
C=C1CC[C@@H]2OC[C@@H]2CC[C@@H]2[C@@H]([C@H]1O)C2(C)C	2356672261	CLOLVAIUJCLYGF-NDKCEZKHSA-N	236.355	2.765	30	1	BFEF	
CC(=O)C=C[C@]1(C)[C@@H](C)C=CC(=O)[C@@H]1C	2356811924	BRIFLTZNTKNQAE-XHVZSJERSA-N	206.285	2.549	30	1	BFEF	
N#C[C@H]1CCCC[C@H]1NC1(C#N)CCCCC1	31840963	ZQPYNJHDXOORBF-CHWSQXEVSA-N	231.343	2.885	30	1	BFEF	
CCOC(=O)[C@]1(CCCc2ccc(C)cc2)CO1	40640038	WGHXMOKFQJFZIC-HNNXBMFYSA-N	248.322	2.650	30	1	BFEF	
CC1=CC(=O)[C@]2(C[C@@H]1O)[C@H](C)CC[C@@H]2C(C)C	2356326615	XOAZRNUUCGPXHS-GUIRCDHDSA-N	236.355	2.955	30	1	BFEF	
C[C@H]1C(=O)C=C2C(C(C)(C)O)=CC(C)(C)C[C@H]21	2356324419	INMINHZDFXCZEL-KOLCDFICSA-N	234.339	2.875	30	1	BFEF	
CCCCC=CC=CC#CC#CC=CCO	2356515388	NEGOOEOCQZTKIT-UHFFFAOYSA-N	214.308	2.844	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)C(C)=CC[C@H]12	2356607624	XQUFOUZQKNYMIU-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
C=C1[C@@](C)(O)CC[C@@]1(C)c1ccc(CO)cc1	2356793691	HLLKGJHOQVIMKU-CABCVRRESA-N	232.323	2.538	30	1	BFEF	
CCCCCCCC[C@@H]1C[C@@H](C(=O)O)C(=O)O1	95618086	FMXVFWDIAZJILA-MNOVXSKESA-N	242.315	2.753	30	1	BFEF	endogenous,in-man
CC(C)=CC(=O)C[C@]1(C)[C@@H]2C[C@H](O)[C@H](C)[C@H]1C2	100780413	TZZOUTYFTVJIFX-QFCKPIOYSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CCC=CC=C[C@@]1(C)OC(C[C@@H](C)O)=CC1=O	2356420258	UPZFQAPMUIHLPL-BXUZGUMPSA-N	236.311	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\C[C@H]12	15160611	ACDBVOJKXAGTJM-LKQWVPANSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
CC(C)=CC(=O)C[C@@]12C[C@@H](C[C@H](O)[C@H]1C)[C@H]2C	2356553706	BNPKNKLQDUQNLJ-MYYUVRNCSA-N	236.355	2.955	30	1	BFEF	
C/C(NCc1ccccc1)=C1/C=CC(=O)C=C1O	104005455	ZZQPYUYQGFDJOD-SDNWHVSQSA-N	241.290	2.631	30	3	BFEF	
CC1=Cc2c(cc(O)cc2C(C)C)C(=O)C1=O	14439240	QYFBOZGYYVUIEA-UHFFFAOYSA-N	230.263	2.684	30	1	BFEF	biogenic
O=C(/C=C/c1ccccn1)c1ccc(O)cc1	27517889	RJEMZOVUVURPAM-RMKNXTFCSA-N	225.247	2.683	30	1	BFEF	
CO/N=C/Nc1cc(Cl)cc(Cl)c1	103200057	PCPGCHMBBPTMQQ-UHFFFAOYSA-N	219.071	2.995	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1ccon1	587912015	CBDQSVIBQYFXCT-UHFFFAOYSA-N	233.654	2.736	30	1	BFEF	
COc1ccccc1/C=C/C(=O)c1ccc[nH]1	1772608978	UKBOFKJNWJETFB-CMDGGOBGSA-N	227.263	2.919	30	1	BFEF	
C=C(CCCOC(C)=O)[C@@H]1CC[C@@](C)(O)[C@H]1C	6066848	QGPXLWRTRLEOMJ-FPMFFAJLSA-N	240.343	2.683	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)CC[C@@H]12	169363753	XQVSREKNQZKAKU-RWDKHBEHSA-N	248.322	2.522	30	1	BFEF	
C#CC#CCC/C=C\C=C/C(=O)NC[C@@H](C)CC	238743039	TWRMPJKEQKPLJO-PNJIWISVSA-N	243.350	2.678	30	1	BFEF	
CC[C@@]1(C)O[C@H]1CC/C(C)=C/CC(=O)OC	238770196	JSORAKUVTJZTFV-JVAFABFMSA-N	226.316	2.844	30	1	BFEF	
C=C1CC=C[C@@]23CO[C@H]1[C@@H]2[C@H](C(C)C)CC3=O	2356611402	VXMUIEOMNCELCU-MHEUCROKSA-N	232.323	2.749	30	1	BFEF	
C#CCN1CCc2ccccc2[C@@H]1C1CC1	45284796	FNARPMAVPYODEZ-HNNXBMFYSA-N	211.308	2.629	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC2=C(C)CC[C@@]23O[C@H]1C[C@@H]3C	2356451380	DYMHDZYYXFBFRO-PWXJCGIASA-N	248.322	2.921	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(C=CC(=O)OC)ccc2O1	2356664834	KBPRJGIRBGYADS-AWEZNQCLSA-N	244.290	2.752	30	1	BFEF	
C=C1[C@H]2CC[C@H](C2)[C@]1(C)C/C=C/[C@@](C)(O)CO	14690703	RDBBOGWMVIILJJ-RPBUJFRUSA-N	236.355	2.668	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)C[C@]12O	15208371	CKGNGZNSTIOFOY-AJNGGQMLSA-N	238.371	2.891	30	1	BFEF	biogenic
O=C(Cc1ccc(Oc2ccccc2)cc1)NO	72136443	BYHBQIBKPZHNKO-UHFFFAOYSA-N	243.262	2.527	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3C[C@@H]12	2356617812	RYQABBMOWVCVPW-JLNYLFASSA-N	248.322	2.762	30	1	BFEF	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1[C]2N	2356871659	CSMFTKNHYKLHMU-UHFFFAOYSA-N	241.314	2.594	30	1	BFEF	
CC(C)=CCC1=C(N)C(=O)c2ccccc2C1=O	31667502	DVWBKIDLTPXMNK-UHFFFAOYSA-N	241.290	2.635	30	1	BFEF	
C=C1C(=O)OC[C@@H]1CCC(C)=CC(=O)C=C(C)C	2356788168	WJZCVDXPEXFSPB-ZDUSSCGKSA-N	248.322	2.977	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(O)[C@H](O)CC[C@@H](C)[C@]2(C)C1	15200801	SYQOXUZXBKCNIB-ZSAUSMIDSA-N	238.371	2.891	30	1	BFEF	biogenic
CC#C[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963098588	INVUQUAMLSRZRP-ZFWWWQNUSA-N	229.298	2.911	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(CO)CC[C@@]12O	2356322822	BSBQRGUFKPLISF-RBSFLKMASA-N	236.355	2.668	30	1	BFEF	
C=C1CC[C@@H]2[C@@H](C=C(C)CCC1=O)OC(=O)[C@H]2C	2356418403	HVYUPLNMGNYFAM-SGMGOOAPSA-N	248.322	2.810	30	1	BFEF	
CC1(C)C[C@@H]2C(=O)CC[C@H]3O[C@@]3(C)CC[C@H]21	8681394	UETZJEZFLKASPR-SVBLFDIKSA-N	222.328	2.949	30	1	BFEF	
Cc1nc(C#Cc2ccccc2F)cs1	13680870	IDJAGQSTASLJRW-UHFFFAOYSA-N	217.268	2.990	30	1	BFEF	in-vivo
O=C(/C=C/c1ccoc1)c1cc(O)cc(O)c1	169699080	GSGIQPPSPWCVFF-OWOJBTEDSA-N	230.219	2.587	30	1	BFEF	
C=C(CN(C)C)c1nc2cc(C)c(C)cc2[nH]1	587190767	NNRMXFVALSGXDH-UHFFFAOYSA-N	229.327	2.755	30	1	BFEF	
CC(C)[C@H](N)c1nc2cc(C#N)cc(Cl)c2[nH]1	587258403	AGNISFFPRPOECI-JTQLQIEISA-N	248.717	2.744	30	1	BFEF	
CC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@H]12	2356436007	XKOIZSBVTCBENR-COPWDGIASA-N	234.339	2.565	30	1	BFEF	
C=C1[C@H]2C[C@@](O)(C(=C)C)CC[C@@]2(C)CC[C@H]1O	2356604819	HMYKTCAHZPOVHL-KBUPBQIOSA-N	236.355	2.811	30	1	BFEF	
FC(F)O[C@@](F)(C(F)F)C(F)(F)F	42851744	CVIAQWDFQXKNLH-VKHMYHEASA-N	218.043	2.719	30	1	BFEF	
CCCS/C(=N\C)NCc1ccccc1	28343377	ZGVZSPXIGRFDAR-UHFFFAOYSA-N	222.357	2.905	30	1	BFEF	
CC(C)COC(=O)N[C@H](CC=O)c1ccccc1	95921011	DANIFTQCKXMYRY-CYBMUJFWSA-N	249.310	2.699	30	1	BFEF	in-vitro
N#Cc1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1	586895716	VNUKINIPJRDVGN-UHFFFAOYSA-N	249.273	2.594	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)C(=O)C[C@@H]12	2356735505	DITQGYNPDBFKPS-ZSLBOAEBSA-N	236.355	2.812	30	1	BFEF	
CCOC(=O)[C@@]1(CCCCc2ccccc2)CO1	40801505	MCSXZQIOJBOPDJ-OAHLLOKOSA-N	248.322	2.732	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@H](O)C[C@H]2CO	138786413	LOLOOEMMLLRJKC-MRLBHPIUSA-N	238.371	2.748	30	1	BFEF	
C=CCCC[C@@]1(C)SC(=O)[C@H](C)C1=O	169719304	JPUQUYACRCHTNA-LDYMZIIASA-N	212.314	2.580	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@@H](O)C[C@H]2C=O	257394265	CEVNHRPKRNTGKO-QMIVOQANSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C#Cc1cccc(NCc2cc(C#N)ccc2O)c1	1857534525	VSYHUBZAFMHMJK-UHFFFAOYSA-N	248.285	2.857	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CCC(=C(C)CO)C[C@@H]12	2356496509	WOUWIAPWHCZUBH-SOUVJXGZSA-N	236.355	2.813	30	1	BFEF	
C=C1C[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)CO	2356784922	QQWGIEIZUTVCBB-ZUWCUPBKSA-N	222.328	2.519	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC2=C(C)CC[C@@]23O[C@H]1C[C@H]3C	2356451381	DYMHDZYYXFBFRO-RNKJKDHYSA-N	248.322	2.921	30	1	BFEF	
C=CCN(CC#Cc1ccc(OC)cc1)CC=C	203463709	YBDMPTOJTUYIAZ-UHFFFAOYSA-N	241.334	2.721	30	3	BFEF	
C[N+]1(C)CCCC[C@H]1/C=C1\CCCCC1=O	13554143	LQBSOBUJNVJGLG-YLSINNKHSA-N	222.352	2.685	30	1	BFEF	
O=C(NO)c1ccc(CCc2ccccc2)cc1	42919833	LYMFLPHSLQPLEX-UHFFFAOYSA-N	241.290	2.591	30	1	BFEF	
C[C@H]1C=CC(=O)/C1=C/c1ccc([N+](=O)[O-])cc1	145382637	UTQLEEZSVXEAIT-KWINOFQJSA-N	229.235	2.753	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@@H]12	238755025	FIUXTXZNWKOFPH-GUIRCDHDSA-N	238.371	2.891	30	1	BFEF	
C=C1[C@@H](O)CC(C(C)C)=C[C@@H]2[C@H]1CC[C@]2(C)O	238786758	RIHFOXRVYXEQLJ-XGUBFFRZSA-N	236.355	2.667	30	1	BFEF	
C=CCC(C)(C)c1nc2c(Cl)ncnc2[nH]1	587954077	BCOUGJMXTIYKMB-UHFFFAOYSA-N	236.706	2.860	30	1	BFEF	
C=C1CC[C@H](C)[C@]2(C)O[C@@H]2[C@@H]2[C@H]1CC[C@]2(C)O	2356481445	QFGXCNRVHXSGDF-SOAFEQHCSA-N	236.355	2.907	30	1	BFEF	
C=C(C)c1cc(OC)c(C=O)cc1OC	13334895	UHVYEJGZNOABMA-UHFFFAOYSA-N	206.241	2.549	30	1	BFEF	biogenic
OCc1ccc(C#C/C=C\c2ccco2)s1	15221746	VAXLPDIUYSLCJY-RJRFIUFISA-N	230.288	2.898	30	1	BFEF	
O=C(C=Cc1ccccn1)c1ccccc1O	1857622054	RKZYMHSZANCMPI-UHFFFAOYSA-N	225.247	2.683	30	1	BFEF	
CC#CC#CC#CC=CCC[C@H](CC)OC(C)=O	2356434455	SJTCRARDBAAKKS-INIZCTEOSA-N	242.318	2.695	30	1	BFEF	
C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	6066834	AJFPOVBARCSOLH-XTWPYSKKSA-N	234.339	2.875	30	1	BFEF	
CCC(=O)/C(C)=C/[C@H]1CCCC[N+]1(C)C	13554173	YTIWJKBYVJJKJE-HCRIHEDKSA-N	210.341	2.541	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C3=C(COC3=O)C(=O)C[C@H]12	14619278	DUXBZCLJTPCFOX-IAQYHMDHSA-N	248.322	2.645	30	1	BFEF	biogenic
CCC1=CC(=O)[C@@]2(C)C1=CC=C(C)C[C@H]2O	2356666140	UCCFSWQSMDQYHO-OCCSQVGLSA-N	218.296	2.549	30	1	BFEF	
C=C1CC[C@@H]2OC[C@@H]2CC[C@@H]2[C@@H]([C@@H]1O)C2(C)C	2356672263	CLOLVAIUJCLYGF-ZUWCUPBKSA-N	236.355	2.765	30	1	BFEF	
C[C@]12CC[C@H](O)C[C@]1(/C=N/O)CC=C1CC[C@@H]12	27559592	SQBCEZDQJYLDOQ-IWYSVFIFSA-N	235.327	2.724	30	1	BFEF	
C=C1CCC[C@@]2(C)CC[C@@](O)(C(=C)CO)C[C@H]12	85756930	SDWGOFYIBUYAQT-ILXRZTDVSA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
C=C(C(=O)CC)[C@@H](O)c1ccccc1Cl	137131258	VIWUCOVDVUPIBI-GFCCVEGCSA-N	224.687	2.909	30	1	BFEF	
CC1=CC(=O)C2=C(C)CC[C@@H](C(C)C)[C@@H]2[C@@H]1O	215429561	ACBFYIBCRVWZCU-TUKIKUTGSA-N	234.339	2.875	30	1	BFEF	
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CC[C@H](O)C3(C)C	238737866	ZSUBHNATSGTQDE-DKBOKBLXSA-N	234.339	2.565	30	1	BFEF	
CC#CC#C/C=C1\CC/C(=C\C(=O)CC)O1	238762061	GZFXDLGKZZJFPF-HVUCGZAQSA-N	214.264	2.570	30	1	BFEF	
C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@H]1O	253855502	USYWOLRCXBJNMO-LQHIQZRBSA-N	234.339	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@@H](O)CC=C(C)C[C@@H]12	2356606641	XJHMNKQRSRSCRT-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H](C)C[C@H]1c1ccc(OC)cc1	45259425	VAIJGSKOZOHYQQ-TVQRCGJNSA-N	232.279	2.670	30	1	BFEF	
CC1=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2C[C@H]1O	238775759	PWTGCBCZHGUOFW-WKSBVSIWSA-N	234.339	2.875	30	1	BFEF	
CC1=Cc2c(C(C)C)cc(O)c(C)c2C(=O)C1=O	14445077	KOFQESNGRISPOR-UHFFFAOYSA-N	244.290	2.993	30	1	BFEF	biogenic
Clc1ccc(C#Cc2cncnc2)cc1	40834665	NNHRDLDHXUMQAT-UHFFFAOYSA-N	214.655	2.530	30	1	BFEF	
CC[C@@H]1CO/C(=C2\Sc3ccccc3C2=O)N1	84739016	BNHBMLAFLLWLAU-HFNCJKPHSA-N	247.319	2.543	30	1	BFEF	
C[C@H]1CCC/C(=N/Nc2ccccc2)C1=O	238744028	DRTQOLPNQZMEPG-RYPPMWICSA-N	216.284	2.844	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	238757866	RUUMHHSGEYHQRB-QEJZJMRPSA-N	234.339	2.877	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(C)[C@H](N)C=O	2356368724	NALLLWRWJRRZFA-MLFYHDRBSA-N	247.382	2.777	30	1	BFEF	
CC#CC#CC#CC=CC=CC=C[C@@H](O)CCC	2356422320	LWCCPJJHDSJJPO-KRWDZBQOSA-N	238.330	2.846	30	1	BFEF	
C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21	13826567	ASEDQXVCNPLEIO-ZFWWWQNUSA-N	243.350	2.670	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C\CCCCO	219786809	PHPKHTGDNORAIS-MRKYAXMKSA-N	214.308	2.844	30	1	BFEF	
COc1cccc2c3c([nH]c12)C(=O)C=C(C)C3=O	34375538	REFFAWFESUQQGX-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	
CCC(=N\O)/C(C)=C/c1ccc(F)nc1	43206171	KZYMSANMAJGLBF-RCAAVWGTSA-N	208.236	2.864	30	1	BFEF	
CC(C)=CC(=O)C[C@@]1(C)[C@@H]2C[C@H](O)[C@@H](C)[C@H]1C2	238765677	TZZOUTYFTVJIFX-OPYWOCCESA-N	236.355	2.955	30	1	BFEF	
CCCCC[C@H]1O[C@@H]1C=CC(=O)NCC(C)C	2356532306	WBDSQKLBFAMPBP-CHWSQXEVSA-N	239.359	2.663	30	1	BFEF	
N#Cc1cccc(-n2cnc(-c3ccccn3)c2)c1	13582329	WFXSTBNPVNZJHP-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	in-vivo
CC1=CCCC[C@H]1[C@@H]1O[C@H](C)C=CC1=O	27324130	STOZPHLAYABICO-WZRBSPASSA-N	206.285	2.645	30	1	BFEF	
Nc1ccc(/C=C/C(=O)c2ccccc2O)cc1	28713574	HUYUKZWGCULPQF-JXMROGBWSA-N	239.274	2.871	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](O)CC=C(C)[C@@]2(C)C1	2356784554	PAZWPXLXMHFIMX-KBUPBQIOSA-N	236.355	2.668	30	1	BFEF	
COc1cccc(N/C=C2\C=CC(=O)C=C2O)c1	104034036	ZKZNDRUATRCYMT-MDZDMXLPSA-N	243.262	2.572	30	3	BFEF	
C=CC/N=C(/CC)C1=C(O)CCCC1=O	13758307	PHYRHOSDDHILKI-LCYFTJDESA-N	207.273	2.589	30	1	BFEF	
C=C(C)C(=O)c1ccc(O[C@H](C)C(=O)O)cc1C	28713757	DVUROHDDGYRLOT-SNVBAGLBSA-N	248.278	2.606	30	1	BFEF	
C#CC[C@](O)(c1ccccc1)c1ccc(O)cc1	2356554959	CXLZVXLDXUMNIN-INIZCTEOSA-N	238.286	2.651	30	1	BFEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O	2356557360	KYCKEGJVFFKZTR-OCCSQVGLSA-N	246.306	2.730	30	1	BFEF	
C[C@]12CC3=C(C[C@@H]1[C@]1(C)C[C@H]1C2)C(=O)C=CC3=O	2356727710	PMOALYDYEGEJOE-SXXVAAGHSA-N	242.318	2.837	30	1	BFEF	
C[C@H]1C[C@H]2[C@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475482	USYWOLRCXBJNMO-JLGPQHSXSA-N	234.339	2.709	30	1	BFEF	
C[C@H]1CCC[C@H]2CC(=O)C([C@@H](C)O)=C[C@]12C	85884087	YAQFZWZUAZKHAL-BBGACYKPSA-N	222.328	2.709	30	1	BFEF	in-man
CC1=C2C=C(C(C)C)[C@H](O)C[C@H](C)[C@H]2CC1=O	238762433	CYDOPCBUSSJNHM-TURKWSHLSA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@@H](C(C)C)C=CC(=O)CC[C@@H]1O	2356786908	SXDSHGDZANTXEL-OCCSQVGLSA-N	222.328	2.875	30	1	BFEF	
O=C(O/N=C/c1ccc(O)cc1)c1ccccc1	972753	JFDFTPUDANEJOE-XNTDXEJSSA-N	241.246	2.583	30	1	BFEF	
CN1CCCC[C@@H]1/C=C1\CCCCC1=O	13554130	DEYDTFXUHYVURR-HCRIHEDKSA-N	207.317	2.540	30	1	BFEF	
C[C@H]1CCO[C@H](c2nc3cccc(C#N)c3[nH]2)C1	586917882	XPELVDQYFGOYGA-CABZTGNLSA-N	241.294	2.922	30	1	BFEF	
COC(=O)C[C@H]1CCC(=O)C1=CC1CCCC1	1857649136	QEONUAGWWLZAGC-LLVKDONJSA-N	236.311	2.645	30	1	BFEF	
C=C1CC[C@H]2C(=C)CC[C@@H]3CC(=O)O[C@@H]3[C@H]12	2356480219	UJGMDAQQYTWITM-WVWOOGAGSA-N	218.296	2.851	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2CC2=C(C)C(=O)O[C@@H]2C1	2356558252	REFDVDWXWAWAOK-NFAWXSAZSA-N	248.322	2.906	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1nc(-c2ccccc2)c[nH]1	26273331	OJLVVGNEQOKWMS-YVLHZVERSA-N	243.310	2.804	30	1	BFEF	
N#Cc1ccc2nc(/N=C/c3ccco3)[nH]c2c1	71294671	JROCKKHJDZLDHZ-OVCLIPMQSA-N	236.234	2.778	30	1	BFEF	
COc1ccc([C@H](C)O)cc1C(=O)C=C(C)C	13306656	KYKMIUJSMAJYRA-JTQLQIEISA-N	234.295	2.897	30	1	BFEF	biogenic
C=CCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73331826	VHJCLFGFTXILCT-IHRRRGAJSA-N	236.311	2.573	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@H](C)[C@@H]2C1	238770113	SKDBHCPGDDTMPO-IKSZGEOFSA-N	238.371	2.748	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2c(C)ccc(C)c2[nH]1	587258081	XNRDJYVDSAMODT-CQSZACIVSA-N	229.327	2.930	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2C(C)=CO[C@H]2C1	2356656856	MCBCRNSGLGHFSE-VIRABCJISA-N	248.322	2.762	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)C(C=CC(C)=O)=C[C@@H]12	2356743021	UXQSNQPHEOKTFP-QCZZGDTMSA-N	246.306	2.586	30	1	BFEF	
C=CC(C)=CCC=C(C)[C@H]1C(=O)C=C(C)[C@@H]1O	2356808664	ZAYDNYGIHXQFGX-GJZGRUSLSA-N	232.323	2.961	30	1	BFEF	
C=C(C)CNc1nncc(-c2ccccc2C)n1	12459699	FDVXDWZHAHRURK-UHFFFAOYSA-N	240.310	2.835	30	1	BFEF	
C[C@H]1N/C(=N/CC(F)(F)F)Nc2ccccc21	29131322	RPRLTSNWXVNRID-SSDOTTSWSA-N	243.232	2.681	30	1	BFEF	
N#Cc1ccc(N=S2(=O)CCCCC2)cc1	1772609331	FSRPJVGBTFHEMC-UHFFFAOYSA-N	234.324	2.842	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@H](O)CCC2=C[C@@H]1OC2=O	1857585342	XJUHTEFWFCFCBI-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
CC(=O)c1ccc(NC2=CC(=O)CCC2)cc1	1857597182	MIZFLGCSJPFAJX-UHFFFAOYSA-N	229.279	2.938	30	1	BFEF	
CC=CC#CC#CCCCOC(=O)CC(C)C	2356608322	KWRUHFXUFNAAJG-UHFFFAOYSA-N	232.323	2.939	30	1	BFEF	
C[C@@H]1O[C@@H](CC2=CCCCC2)C=C[C@@]12CO2	27436541	MQHSGTAHYXZFMD-IACUBPJLSA-N	220.312	2.989	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C)C[C@H](O)[C@@H]2C(C)C	85874194	ADNFCKCPNFGLCH-PAPYEOQZSA-N	236.355	2.955	30	1	BFEF	in-man
C=C(C)C#Cc1ccc(CCC(=O)O)c(F)c1	203531065	FBUXBMCEXUKNSO-UHFFFAOYSA-N	232.254	2.771	30	1	BFEF	
CC(C)[C@]1(O)CC[C@@H](C)[C@H]2CCC(=O)C=C21	2356335898	GSSOSOITCQANTF-MPKXVKKWSA-N	222.328	2.709	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C\C(C)=O)=CC[C@@H]12	4983277	RBRPTFMVULVGIC-WDZCRSBBSA-N	246.306	2.586	30	1	BFEF	endogenous,in-man
CO/N=C(/Cc1ccccc1)c1cccnc1	72937877	FPSOYYSGRVQYES-PEZBUJJGSA-N	226.279	2.675	30	1	BFEF	
C/C=C(/C)C(=O)OCCCC#CC#C/C=C/C	238761395	WEROOKXFQNQCNL-UIAOORDVSA-N	230.307	2.859	30	1	BFEF	
CC#Cc1nc2cc(Cl)nc(Cl)c2[nH]1	587952802	BLASNGZWCDQVNI-UHFFFAOYSA-N	226.066	2.636	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1	14619302	GAWKUNMREBFQOL-OSQNNJELSA-N	248.322	2.969	30	1	BFEF	biogenic
O/N=C/c1ccc(-c2ccc(O)cc2)cc1O	29136209	SFOYMCBJEFPROT-RIYZIHGNSA-N	229.235	2.573	30	1	BFEF	
Cc1cc(-c2cnn3c2CCC3)ccc1C#N	1857751112	BEFFAXRJUQKHMC-UHFFFAOYSA-N	223.279	2.676	30	1	BFEF	
CC1=C2C=C(C(C)C)[C@H](O)C[C@@H](C)[C@@H]2CC1=O	2356735688	CYDOPCBUSSJNHM-MURWCNHISA-N	234.339	2.875	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@@H]3O[C@H]3[C@@H]12	2356776796	ZFKBZJCFIZZHSW-SWTDPAGASA-N	248.322	2.618	30	1	BFEF	
C#CC#CC[C@@H]1O[C@@H]1CCCCCC=C	5157713	TVKDYKYMRUCXKP-UONOGXRCSA-N	202.297	2.917	30	1	BFEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1n[nH]cc1C	587913560	WQRNEJQCYXKTRD-UHFFFAOYSA-N	246.697	2.780	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC(=O)[C@@H]12	2356681426	UHGPVULWHVSKDS-ZIAGYGMSSA-N	246.306	2.730	30	1	BFEF	
C=C1C[C@@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	33833419	XZXBGGYJQALVAW-BHPKHCPMSA-N	238.371	2.891	30	1	BFEF	
N#Cc1ccc(C#Cc2n[nH]c3ccccc23)cc1	66251573	CVGIMJXXSMYXAG-UHFFFAOYSA-N	243.269	2.834	30	1	BFEF	
C#CCc1c(Cl)cc(N/C=N/O)cc1Cl	103184578	ZHRQTUQLSYYAQN-UHFFFAOYSA-N	243.093	2.999	30	1	BFEF	
C=C1C/C=C\C(C)(C)C[C@@H](O)/C(C)=C/C[C@@H]1O	169291800	QETDLTFNRYOLAT-VNZMUUNPSA-N	236.355	2.977	30	1	BFEF	
C/C=C/C#CC#CC/C=C\CCCOC(C)=O	238764388	LKCMSCBQNONMEP-ZYHQMMTJSA-N	230.307	2.859	30	1	BFEF	
C=C1C(=O)N(c2ccccc2)N(C)[C@H]1CCCC	299855282	AWDYUCWIUFOUNB-AWEZNQCLSA-N	244.338	2.995	30	1	BFEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO	2356510400	XNIDYKVHDSECQN-VHDGCEQUSA-N	236.355	2.668	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)[C@@H](O)CC=C(C)[C@@H]2C1	15206348	YBIBSDUAZCWVKB-CBBWQLFWSA-N	236.355	2.668	30	1	BFEF	
Cc1cc([C@@H](C)O)cc(C)c1/N=C/N(C)C	100802625	DNUSGNNAOQQCRW-GYBQTFJISA-N	220.316	2.578	30	1	BFEF	
Cc1coc2c1[C@](C)(O)[C@H]1C(=C2)C(=O)CC[C@@H]1C	238777919	JQQMJMQBRBEIJP-RPAKXZQJSA-N	246.306	2.808	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)CC=C(C)C[C@H]12	2356520572	REZOKDKHEDAFQF-TZMCWYRMSA-N	246.306	2.730	30	1	BFEF	
C=C1[C@H]2CC[C@H](C2)[C@]1(C)CCC=C(CO)CO	14690727	GDUPVLWBFYDTHE-RRFJBIMHSA-N	236.355	2.670	30	1	BFEF	biogenic,in-vitro
C=CCP1(=O)O[C@H](C=C)C[C@@H](C=C)O1	72104621	PEHQSRABCRAFIR-NXEZZACHSA-N	214.201	2.912	30	1	BFEF	
C=CC(C)(C)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587955602	QWQRHOHALRUPSR-UHFFFAOYSA-N	242.282	2.608	30	1	BFEF	
Cc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1	1857548006	BTHAFBCLNFVTEC-CMDGGOBGSA-N	232.279	2.686	30	1	BFEF	
C#CC=CC[C@@H]1CC[C@@H](C)[C@H]2CCCN12	2356453668	GMUUWNYWYZRDII-MGPQQGTHSA-N	203.329	2.829	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@](O)(C(=C)CO)C[C@@H]12	15206523	SDWGOFYIBUYAQT-RRFJBIMHSA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
O/N=C(\NC1CCCCC1)c1ccsc1	72184153	SATRHBOTXDYRHX-UHFFFAOYSA-N	224.329	2.806	30	1	BFEF	
C=C(C)[C@H]1COc2cc3ccc(=O)oc3cc2O1	238755505	GSSHRKADTDMYTF-CYBMUJFWSA-N	244.246	2.509	30	1	BFEF	
C[C@@H](C#N)c1cccc(-c2nc3cnncc3[nH]2)c1	587188867	WNIFSZIOEMMLEH-VIFPVBQESA-N	249.277	2.647	30	1	BFEF	
CC#Cc1nc2ccc3c(c2[nH]1)CCCC3	587952684	AWBKRPWNXBTGNO-UHFFFAOYSA-N	210.280	2.813	30	1	BFEF	
Cc1cnnc(C#Cc2cccc3ccccc23)n1	28701697	XGIFORDMJIUHIJ-UHFFFAOYSA-N	245.285	2.733	30	1	BFEF	
CC1=C[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@@H]2CC1	34753936	ZBRIBJZHIFOMAV-VUABOHJTSA-N	248.322	2.657	30	1	BFEF	
N#Cc1cc(-c2nc3ccccc3[nH]2)ccc1O	587188880	URNABQOQYBJHBE-UHFFFAOYSA-N	235.246	2.807	30	1	BFEF	
CC(C)C=CC1=C(O)c2ccccc2C(=O)C1=O	2356401201	WRHNDZLGEDCHHD-UHFFFAOYSA-N	242.274	2.933	30	1	BFEF	
CC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1	39170718	YDNMVKRXGSEXEB-BAESOJJISA-N	234.339	2.711	30	1	BFEF	
CC1=C(O)C(=O)C2=C(C1=O)[C@@H](C(C)C)CC[C@H]2C	85636765	VAWUNUCHZKHPGF-PSASIEDQSA-N	248.322	2.969	30	1	BFEF	
N#Cc1cccc(C2=NOCc3ccccc32)c1	103185949	JCHDHKBFHCPOHV-UHFFFAOYSA-N	234.258	2.841	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1ccccc1	197773739	ZVBIMDNDWOELGX-WTNCMQEWSA-N	218.296	2.820	30	1	BFEF	
C[C@H]1CCCC(=NNc2ccccc2)C1=O	2356587247	DRTQOLPNQZMEPG-JTQLQIEISA-N	216.284	2.844	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1[nH]cnc1C	587912004	BPDZGNGVNWWKPP-UHFFFAOYSA-N	246.697	2.780	30	1	BFEF	
C[C@@H]1CC=C[C@]2(C)[C@]1(C)CC[C@@]21C(=O)O[C@@H]2O[C@@H]21	2356607352	HJDDZDXAKURJLF-ADLWPHQSSA-N	248.322	2.657	30	1	BFEF	
CC(C)=CCOc1ccc(C(=O)/C=N/O)cc1	13397607	DIKOBVULVNJCCO-NTEUORMPSA-N	233.267	2.674	30	1	BFEF	
c1cc(/N=C2/NCCO2)cc(OC2CCCC2)c1	40380152	TUHFRHYAWAJEDH-UHFFFAOYSA-N	246.310	2.615	30	1	BFEF	
C=CCc1c(C)nn(-c2nc(C)cc(C)n2)c1C	103196464	RRCVASHRQBWBFF-UHFFFAOYSA-N	242.326	2.624	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@H]2C[C@H](O)[C@@H](C)[C@H]1C2	104370374	TZZOUTYFTVJIFX-RFBJSHEKSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=CCc1cccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12	587247324	PFPAZIWCXGAEBQ-NWDGAFQWSA-N	241.338	2.886	30	1	BFEF	
CC(C)=C1C[C@@H]2C(=C(C)CC1=O)CC[C@H]2O	2356367836	IOVLSVCAUBTWBM-CHWSQXEVSA-N	220.312	2.773	30	1	BFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CCC1=O	2356494442	DINAUSDUEQEZGW-OCCSQVGLSA-N	246.306	2.730	30	1	BFEF	
C=C1C[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)CO	2356784921	QQWGIEIZUTVCBB-RKQHYHRCSA-N	222.328	2.519	30	1	BFEF	
C[N+]1(C)CCCC[C@@H]1/C=C1\CCCCC1=O	13554142	LQBSOBUJNVJGLG-XZHRJIJLSA-N	222.352	2.685	30	1	BFEF	
C=CCN1CC[C@H]2c3c(O)cccc3CC[C@H]21	13826509	NLAWPJROLJRPAW-CHWSQXEVSA-N	229.323	2.682	30	1	BFEF	
N#C[C@H](Cc1cccc(O)c1)c1ccc(O)cc1	27422888	HBUZYBIFLYMXQO-ZDUSSCGKSA-N	239.274	2.948	30	1	BFEF	
CC[C@H](O)[C@@H](C)C1=C(C)C(=O)[C@H](C)[C@H](CC)O1	238745600	RYMJYHVKZRJHCX-LSKIRQOJSA-N	240.343	2.681	30	1	BFEF	
COc1ccc(-c2ccc(/C=N/O)c(O)c2)cc1	29136202	PIMHSZXJYJIXNF-OQLLNIDSSA-N	243.262	2.876	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@H]1CC[C@H](OC)O1	2356728791	VHOLSJRVSZUCOS-JKSUJKDBSA-N	242.318	2.833	30	1	BFEF	
COc1ccc(/C=N\c2ccncc2)cc1	103275595	WIKIDLSCWSVTJI-GDNBJRDFSA-N	212.252	2.841	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H](O)[C@H]2O)C1	2356596030	BUOBNMBIUOBBCC-NMFUWQPSSA-N	236.355	2.811	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)CC=C(C)CC[C@H]12	2356631236	WBBCIKNHTYTDRA-MPKXVKKWSA-N	248.322	2.810	30	1	BFEF	
CC(C)(O)[C@@H]1CC[C@]2(C)C=CC(=O)C=C2C1	2356782747	KFDQDHUQXSNVFJ-QMTHXVAHSA-N	220.312	2.629	30	1	BFEF	
C=CCc1cc(C(OC)OC)sc1[N+](=O)[O-]	26257082	LASRHHANIPRLSA-UHFFFAOYSA-N	243.284	2.676	30	1	BFEF	
O=C(C=Cc1ccc(O)cc1O)c1ccccc1	2356409526	LKNPFZQVNZFLIC-UHFFFAOYSA-N	240.258	2.994	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2C[C@@H]3CCC(C)(C)[C@@H]3[C@H]12	2356789356	DDVRHYHRLLWKCP-YYHQMBLXSA-N	206.329	2.996	30	1	BFEF	
C=C(C)[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	5601362	ZDMOREUAQLXRCQ-LBPRGKRZSA-N	240.258	2.685	30	1	BFEF	biogenic
CC#CC#CC#C/C=C\C=C/CCCCCO	238785497	CFGBAIRVCVIHCZ-XESWYYRISA-N	226.319	2.682	30	1	BFEF	
COc1cc(C=CC(C)=CC(C)=O)oc(=O)c1C	2356417919	QNRKTRKCMAQCAK-UHFFFAOYSA-N	248.278	2.505	30	1	BFEF	
CC(C)=C[C@@H]1C[C@@H](C)C2=C(O1)C(=O)C(C)=CC2=O	2356788942	CRXOGTKDIRMFEP-MWLCHTKSSA-N	246.306	2.730	30	1	BFEF	
C=CCN1CC[C@H]2c3cc(O)ccc3C[C@@H]1[C@H]2C	27555677	ZOJJMIHMCCDEFD-SGIREYDYSA-N	243.350	2.928	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)O)[C@@H]12	72112174	UACKNRNYUIAHPT-BHPKHCPMSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
COC(=O)C[C@@H]1CCC(=O)C1=CC1CCCC1	1857649137	QEONUAGWWLZAGC-NSHDSACASA-N	236.311	2.645	30	1	BFEF	
CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)C=CC1=O	1857744803	FTKRLILISOQTTL-OAHLLOKOSA-N	242.274	2.789	30	1	BFEF	
C#CC#CCCCCC=CC(=O)NC[C@H](C)CC	2356516697	GVXYCOGZGQWTFZ-OAHLLOKOSA-N	245.366	2.902	30	1	BFEF	
CC=CC#CC=CC=CCCC[C@H](O)CC(=O)O	2356578791	GDBUBWUKJZSBJS-AWEZNQCLSA-N	248.322	2.684	30	1	BFEF	
CC(=O)[C@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C	4658688	AWGDCEGJMILLDP-AMIZOPFISA-N	247.338	2.945	30	1	BFEF	
C=C1CC[C@H](C(=C)C)[C@H]2C=C(CC[C@@H]1O)C(=O)O2	34522729	AHRAJHROHXBDAF-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
COc1cccc(O)c1C(=O)/C=C/c1ccco1	653838779	JWCXNZXCOXEVSO-BQYQJAHWSA-N	244.246	2.890	30	1	BFEF	
CCC[C@H]1Oc2c(Cl)cccc2N(O)C1=O	33494422	HHXMHPDCNKKZJA-SECBINFHSA-N	241.674	2.623	30	1	BFEF	
CC(C)=CC=C1C(=O)C(=O)c2ccccc2C1=O	2356507489	BHPUZNMEJBOPMT-UHFFFAOYSA-N	240.258	2.527	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](C1)C(=C)C[C@H](O)[C@@H]2O	2356825630	HTGDCVIGXYGRRV-NIFZNCRKSA-N	236.355	2.667	30	1	BFEF	
C/C(=N\Cc1cccnc1)c1cccc(N)c1	103287826	JLRVPIKGZGKCCR-GZTJUZNOSA-N	225.295	2.673	30	1	BFEF	
C=C(CN(C)C)c1nc2c(C)ccc(C)c2[nH]1	587191647	WNGDPSXGWISKHJ-UHFFFAOYSA-N	229.327	2.755	30	1	BFEF	
C=C[C@@H]1C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]1C(=C)C	2356450355	QKVCTWTVHSDDGI-NDBYEHHHSA-N	224.344	2.523	30	1	BFEF	
C=C1[C@H]2CC[C@@]13[C@H](C)C(=O)[C@H](O)[C@H](C)[C@]3(C)C2	2356656089	QDTSSRCDTBHKAG-JWAKXMNJSA-N	234.339	2.565	30	1	BFEF	
C[C@@H]1C(=O)C=CN2c3ccccc3CC[C@@H]12	22626	FBWAJLPTZNQDAJ-JQWIXIFHSA-N	213.280	2.540	30	1	BFEF	
O=C(/C=C/c1cc(O)ccc1O)c1ccccc1	6578485	APPPFSLINJPIJH-SOFGYWHQSA-N	240.258	2.994	30	1	BFEF	
N#Cc1cccc(C[C@H](CCCS)C(=O)O)c1	13686673	PCFBGUNMCCWACH-LBPRGKRZSA-N	249.335	2.512	30	1	BFEF	in-vivo
COc1c(O)oc2ccc(/C=C/C(C)=O)cc12	33832896	NGLQPPQDBIMYKL-ONEGZZNKSA-N	232.235	2.749	30	1	BFEF	biogenic,in-vitro
C=C(C(=O)CC)[C@H](O)c1ccc(Cl)cc1	84722524	HEDPGLCHZDEUIN-LBPRGKRZSA-N	224.687	2.909	30	1	BFEF	
CC(C)=CCOc1ccc(C(=O)/C=N\O)cc1	137040036	DIKOBVULVNJCCO-ZROIWOOFSA-N	233.267	2.674	30	1	BFEF	
C=C1[C@@H](O)C[C@H](C(=C)C)CCC(C)=CC[C@H]1O	1857628517	LEEGKLLLSOAIHN-KFWWJZLASA-N	236.355	2.977	30	1	BFEF	
CC(C)[C@]1(O)CC[C@]2(C)O[C@H]2[C@@H]2[C@H](C)CC[C@H]21	2356543096	DWLXWYHSRSVUSR-PMXAPFLYSA-N	238.371	2.987	30	1	BFEF	
C=C[C@H](OC)c1ccc(OC)c(OC)c1	15113394	DARGUPSDBIBHDD-JTQLQIEISA-N	208.257	2.577	30	1	BFEF	biogenic
CCCCCCCC=C[C@H]1C[C@H](O)CC(=O)O1	2356320070	CVYZIUWPNHGVMP-STQMWFEESA-N	240.343	2.970	30	1	BFEF	
CC(=CC(=O)CC(C)C)CCCC1=CCNC1=O	2356803056	WRGLCQJGQTYLCE-UHFFFAOYSA-N	249.354	2.774	30	1	BFEF	
C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)[C@H](O)C=C[C@@H]2O	29041922	SQXTYAWGCAPKAP-FZKCQIBNSA-N	246.350	2.753	30	1	BFEF	
CO/N=C1\CCN2CC[C@]3(CCCC3(C)C)[C@@H]12	85889695	RLRGIDPTOZXDAP-YDQJQLCKSA-N	236.359	2.663	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1	139483788	GOYUTIALMJBQCT-MYBUGEPTSA-N	238.371	2.748	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(CO)CC[C@]12O	2356322819	BSBQRGUFKPLISF-ILXRZTDVSA-N	236.355	2.668	30	1	BFEF	
O=C1C=CC=C/C1=C(/S)N1CCCCCC1	104019313	SMVZGFBFHRJRCM-QBFSEMIESA-N	235.352	2.699	30	3	BFEF	
CC(=O)C1=C2C=C(C)CC[C@@H]2[C@H](C)CC1=O	13387675	JGGPAEFEKFAXSS-MWLCHTKSSA-N	218.296	2.837	30	1	BFEF	biogenic
C=C1OC2=C(C(=O)C(=O)c3ccccc32)C1(C)C	15148458	SWQIRQIAZZXRIJ-UHFFFAOYSA-N	240.258	2.733	30	1	BFEF	biogenic
C(=N/Nc1nc2ccccc2o1)\c1ccccn1	40575759	CBTWTJWZPKFAKO-OQLLNIDSSA-N	238.250	2.669	30	1	BFEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)CCC1=O)OC(=O)[C@H]2C	169649455	HVYUPLNMGNYFAM-QMUQMZHSSA-N	248.322	2.810	30	1	BFEF	
CC=CCCCCC1=C(C)C(=O)[C@@H]2CCN[C@H]2O1	2356412036	GANAFKWGNFNFRF-WFASDCNBSA-N	249.354	2.932	30	1	BFEF	
CC[C@H](c1ccccc1)[C@@H](CS)C(=O)O	26972364	POZMELQZYXUDDD-GHMZBOCLSA-N	224.325	2.811	30	1	BFEF	
Cc1cc([C@H](C)O)cc(C)c1/N=C/N(C)C	100802627	DNUSGNNAOQQCRW-KYJZABPNSA-N	220.316	2.578	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@H]12	158272295	PDEJECFRCJOMEN-KZGJQOSLSA-N	248.322	2.522	30	1	BFEF	
C=CCc1cccc2nc([C@@H]3O[C@H]3C)[nH]c12	586916812	FLBZQPZSPPKJRM-QPUJVOFHSA-N	214.268	2.751	30	1	BFEF	
O=[S@](c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	169705214	NDPMISSKQMGYLJ-CKEIUWERSA-N	244.315	2.892	30	1	BFEF	
C=CC(C)=C[C@@]1(C)SC(=O)C(C)=C1O	1857578442	SYQNUQSGEWNWKV-LLVKDONJSA-N	210.298	2.983	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H]([C@H](C)CO)C[C@@H]1C(=C)C	2356444186	OABZSVYDZRHOAJ-QKGCVVFFSA-N	238.371	2.770	30	1	BFEF	
C=C(C)[C@@H]1CC=C2C(=O)C[C@H](O)[C@H](C)[C@]2(C)C1	15200471	JMPIHGMURHTQOT-WJNVRWDZSA-N	234.339	2.875	30	1	BFEF	biogenic
CSc1ncc(C#Cc2cccc(C)c2)cn1	40828477	YPJFYYLZNVXZIJ-UHFFFAOYSA-N	240.331	2.907	30	1	BFEF	
C#CCCCCN1C=CC(=CN=O)C=C1	140612447	VSAMFOIGBGWYCS-UHFFFAOYSA-N	202.257	2.783	30	1	BFEF	
CC1=C[C@@H]2[C@H](CC1=O)[C@@H](C)C[C@@H](O)[C@@H]2C(C)C	238780082	KLDSZMWMGCWFKH-LTDFUNFTSA-N	236.355	2.811	30	1	BFEF	
N#Cc1ccc(C=NN2CCCCCC2)cc1	11536286	KGCFDNUCBDFXLQ-UHFFFAOYSA-N	227.311	2.768	30	3	BFEF	
C=CC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402919	IZWGITSWRSZICG-AWEZNQCLSA-N	231.295	2.877	30	1	BFEF	
CC#Cc1nc2cc(OC)c(Cl)cc2[nH]1	587953949	WXAHDHYCXAMTKT-UHFFFAOYSA-N	220.659	2.596	30	1	BFEF	
Cc1ccc2c(c1)C(=O)C(C(C)C)=C[C@]2(C)O	6071307	CNZCFICJJNMIPR-HNNXBMFYSA-N	230.307	2.981	30	1	BFEF	biogenic
N#Cc1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1	95576759	QAPQNAMRJWTPBW-STQMWFEESA-N	226.279	2.851	30	1	BFEF	
CN[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1	38436440	OWJCWMVVFCUPBX-NWDGAFQWSA-N	239.322	2.895	30	1	BFEF	
CC(C)C/C=C(\CO)C(=O)c1ccccc1	40564754	FAHSTRRIAZWDQT-UKTHLTGXSA-N	218.296	2.834	30	1	BFEF	
N#C[C@@H]1[C@@H](C#N)[C@@H]2CC[C@@H]1[C@@H]1[C@@H]2N1c1ccccc1	169355432	ZBELJUULTIMALZ-OSLXHZNNSA-N	249.317	2.563	30	1	BFEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@H]2[C@@H](C(C)=O)CC[C@@H]12	257456032	JNIVOKDEGVTPPC-NJVJYBDUSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
CC1=C2CCC[C@]3(C)CCO[C@]23C=CC1=O	203764340	SSYBUWSXNPDQAE-ZIAGYGMSSA-N	218.296	2.791	30	3	BFEF	
C=C1CC2(OC1=O)C1CC3CC(C1)CC2C3	1576362	OIQBNMZOEXDGLK-UHFFFAOYSA-N	218.296	2.684	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](O)C[C@@H](O)C[C@H]2C	86049265	ZFLAQNRXNIGIQD-IKOXMDCHSA-N	224.344	2.501	30	1	BFEF	biogenic,in-vitro
N=C(CS)Nc1cccc2c1CCCC2	169328995	DQKPQUYIUKBFPE-UHFFFAOYSA-N	220.341	2.884	30	1	BFEF	
CC1=CC(=O)C2=C(C)CC[C@H](C(C)C)[C@@H]2[C@H]1O	2356619969	ACBFYIBCRVWZCU-UGFHNGPFSA-N	234.339	2.875	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@@]12CCC(C)=CC2=O	2356657095	USJISHADPLZERF-YDHLFZDLSA-N	234.339	2.877	30	1	BFEF	
N#C[C@@H](c1ccccn1)c1nc2ccccc2[nH]1	12941175	VFXXZVZZYCCKAQ-JTQLQIEISA-N	234.262	2.613	30	1	BFEF	
C=C(CO)[C@@]1(O)CCC2=CCC[C@@H](C)[C@]2(C)C1	15200455	HUNMNXDXOYNQBX-BYCMXARLSA-N	236.355	2.813	30	1	BFEF	
COc1ccc(/C(=N\O)Nc2ccccc2)cc1	72103658	QZRKSVLUFDVMJX-UHFFFAOYSA-N	242.278	2.943	30	1	BFEF	
O=C(Oc1ccccc1)[C@H]1O[C@@H]1c1ccccc1	1762178	GBQMNXWHCORGMC-KGLIPLIRSA-N	240.258	2.732	30	1	BFEF	
[N-]=[N+]=Nc1ccc(C(=O)Cn2ccnc2)cc1	27300034	ASANKGQBNYJXNA-UHFFFAOYSA-N	227.227	2.708	30	1	BFEF	
CCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@H]12	43910400	BQQLDDMYCVQUFR-IJLUTSLNSA-N	226.316	2.820	30	1	BFEF	
C[C@]1(CO)CCC[C@@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@H]2C=O	100042822	LKZRUFUJHRFLEY-DXUDUQDWSA-N	236.355	2.646	30	1	BFEF	biogenic,in-vitro
C=CCOc1ccc(F)c(F)c1[C@@H]1C[C@H]1CN	653713011	HBRLAZINEYPQJG-DTWKUNHWSA-N	239.265	2.592	30	1	BFEF	
C[C@@H]1CC[C@]2(O1)C(C)(C)CC[C@@H]1O[C@]12C	2356406367	UMPJGYMTINHTJX-DNIRFERGSA-N	210.317	2.902	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)CC=C(C)C[C@@H]12	2356520569	REZOKDKHEDAFQF-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	
CC1(C)C[C@H]2C[C@@]2(C)C2=C1C(=O)[C@@](C)(O)CC2	14487289	QDNBEGKPBFOPJU-AMFBXLIHSA-N	234.339	2.853	30	1	BFEF	
CC1=Cc2c(c(C)cc3c2[C@H](C)CO3)C(=O)C1=O	15153803	LTOSSAVPMIKCBC-SECBINFHSA-N	242.274	2.660	30	1	BFEF	biogenic
C=CCO/N=C/c1ccnc2ccccc12	95920621	QNCJWFLSMPZQBD-XNTDXEJSSA-N	212.252	2.771	30	1	BFEF	in-vitro
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@@H](O)C[C@H]2C	104876612	CEVNHRPKRNTGKO-SEBNEYGDSA-N	236.355	2.955	30	1	BFEF	
C[C@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)CC[C@@H]12	1857631822	NJMDYVPPJYGZKV-KTJYFRGRSA-N	234.339	2.709	30	1	BFEF	
CC1=C2C3=C(C)C(=O)O[C@@H]3CC[C@@H](C)[C@@H]2CC1=O	14588139	LFAHVQSFSPUKPV-INNHCVQGSA-N	246.306	2.564	30	1	BFEF	
COC(=O)CC[C@]1(C)[C@H]2CC[C@@]1(C)/C(=N/O)C2	102955227	XCEOSCOLLDESRH-GBJHEIKBSA-N	239.315	2.596	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@@H](O)[C@@]3(C)O[C@]23C1	103565242	FPAJRRSIWPSYOP-XWSJDDSLSA-N	236.355	2.907	30	1	BFEF	biogenic,in-vitro
C[C@H](O)C1=C[C@@]2(C)[C@@H](CCC[C@H]2C)CC1=O	257639961	YAQFZWZUAZKHAL-YAMSLAJTSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
C#Cc1cccc(-c2nc3cccnc3[nH]2)c1	586878734	ADECZLSNHYBZDN-UHFFFAOYSA-N	219.247	2.606	30	1	BFEF	
C#CC#CCCC=CC=CC(=O)NCCC(C)C	2356577806	RZVRYQZTKUVHCK-UHFFFAOYSA-N	243.350	2.678	30	1	BFEF	
C=C1CC[C@]2(O)[C@H](C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O	14918644	DQLZODFYAUOOHY-RYPNDVFKSA-N	238.371	2.747	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)C[C@@H]12	158280294	CHKPFVHCBRAVJP-MHCGRXEOSA-N	248.322	2.522	30	1	BFEF	biogenic
CCC/C=C1/Oc2cc(OC)ccc2C1=O	1857647437	AGMZDICRHISKSV-VZUCSPMQSA-N	218.252	2.954	30	1	BFEF	
CCCC(=O)C#Cc1ccc(F)c(F)c1	1911580021	XNIUHFANKOJONW-UHFFFAOYSA-N	208.207	2.686	30	1	BFEF	
C=C(C)[C@H](C=CC1=C(C)COC1=O)CCC(C)=O	2356418603	PIPVGWJYWLNXKC-ZDUSSCGKSA-N	248.322	2.977	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@H](O)[C@@H]12	14453448	FRDLPOYYWWRSPZ-KFKFTGPASA-N	248.322	2.522	30	1	BFEF	endogenous,in-man
Cc1ccccc1/N=C(\N)N[C@@H]1C[C@H]2CC[C@H]1C2	253633457	GBOCJNIKJDWPIB-SGMGOOAPSA-N	243.354	2.719	30	1	BFEF	
C[C@@H](C#N)c1cccc(-c2nc3cncnc3[nH]2)c1	587188072	ODURQHBOGMEUMO-VIFPVBQESA-N	249.277	2.647	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	1857771907	BRHMXJCTQMLLSZ-LKFCYVNXSA-N	218.296	2.837	30	1	BFEF	
C=C(CO)C1=C[C@]2(C)C(=CC1=O)CCC[C@H]2C	2356335041	SAMVWKCQIGXERU-ABAIWWIYSA-N	232.323	2.797	30	1	BFEF	
CCCCCCCC[C@H](O)[C@H](C)NC(C)=O	2356668755	ALYVSRVEIXQWJX-AAEUAGOBSA-N	229.364	2.623	30	1	BFEF	
COc1ccccc1N=C1SCCCN1C	263592343	FWVWWBGIUDCCIO-UHFFFAOYSA-N	236.340	2.751	30	3	BFEF	
C=C[C@]1(C)C[C@]2(O)OC(=O)C(C)=C2C[C@@H]1C(=C)C	14449928	SZSKOUUYIBMAJD-DFBGVHRSSA-N	248.322	2.727	30	1	BFEF	biogenic
CC(C)[C@@H](c1nc2cccc(C#N)c2[nH]1)N(C)C	587198528	ITIKEBKYTOVDIZ-ZDUSSCGKSA-N	242.326	2.693	30	1	BFEF	
N#Cc1ccc(CCc2cccnc2)cc1	1857563007	CUYJHRAJIQFICD-UHFFFAOYSA-N	208.264	2.738	30	1	BFEF	
C=C1C(=O)O[C@H]2CC=C(C)C(=O)CC=C(C)C[C@H]12	2356520571	REZOKDKHEDAFQF-OCCSQVGLSA-N	246.306	2.730	30	1	BFEF	
CC#Cc1nc2cc(C)c(Cl)cc2[nH]1	587953526	MXCASOHJRGDWNB-UHFFFAOYSA-N	204.660	2.896	30	1	BFEF	
CCc1cc(C#N)ccc1-c1cccc2ncnn12	1772646307	WZNBZKZNQYRPKE-UHFFFAOYSA-N	248.289	2.830	30	1	BFEF	
CC1=C(C)[C@@]23C[C@H](O)[C@@H](C)[C@@H]2CC[C@@]3(C)C1=O	238784736	SAGBUNSDAOYCRC-CTFRNJQSSA-N	234.339	2.709	30	1	BFEF	
C=CCc1cccc2nc([C@@H](N)[C@H](C)F)[nH]c12	587123405	JCVVNOSAMHTYQM-KWQFWETISA-N	233.290	2.649	30	1	BFEF	
Cc1ccc2ncnn2c1-c1ccc(C#N)cc1	1772626136	BXRZVLHTIWMPBC-UHFFFAOYSA-N	234.262	2.576	30	1	BFEF	
C=C1CC[C@H]2C(C)=C[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356306291	JREMWGAOADLOGD-UMSGYPCISA-N	216.280	2.627	30	1	BFEF	
C=C(CO)C1=C[C@@]2(C)C(=CC1=O)CCC[C@H]2C	2356335042	SAMVWKCQIGXERU-IAQYHMDHSA-N	232.323	2.797	30	1	BFEF	
CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@@]2(CC1=O)C3(C)C	2356370429	QLKMKDGIDUBDHJ-DSZLRUIBSA-N	248.366	2.957	30	1	BFEF	
C=C(C(=O)CC)[C@@H](O)c1ccc(Cl)cc1	84722528	HEDPGLCHZDEUIN-GFCCVEGCSA-N	224.687	2.909	30	1	BFEF	
CC1(C)CC(O)=C/C(=N\[C@@H]2CCC[C@H](O)C2)C1	103341441	NVAPZHNEFJMOAG-WFNSCBDQSA-N	237.343	2.993	30	1	BFEF	
Cc1ccc([C@]2(C)CO2)c(OC(=O)C(C)C)c1	205563944	UTPSNVBLZWWPSH-AWEZNQCLSA-N	234.295	2.802	30	1	BFEF	
C[C@@H]1C(=O)C=C2C(C(C)(C)O)=CC(C)(C)C[C@H]21	2356324423	INMINHZDFXCZEL-ONGXEEELSA-N	234.339	2.875	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C)CC[C@@H]12	2356595692	QELPHSJDYAPDHF-KBPBESRZSA-N	248.322	2.523	30	1	BFEF	
CC1=C2CC(C)(C)C[C@H]3C[C@@]3(C(=O)O)[C@@H]2CC1=O	14619002	STEFDXGKULBYNU-ISOBSLSZSA-N	248.322	2.803	30	1	BFEF	
O=C(NO)c1ccc2cc(Cl)ccc2c1	14980430	JZBJTZUKTGJIEU-UHFFFAOYSA-N	221.643	2.612	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@@H]([C@](C)(O)CO)C[C@H]12	85757986	FUUSVPZQXDAJBK-KBUPBQIOSA-N	238.371	2.892	30	1	BFEF	
C=C1C[C@@]2(OC1=O)[C@H]1CC[C@@H](C1)C2(C)C	169365552	RMHOLYVZMZEYFM-OUJBWJOFSA-N	206.285	2.684	30	1	BFEF	
CC1=C[C@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@H]2CC1	238778110	ZBRIBJZHIFOMAV-IAGXKZSMSA-N	248.322	2.657	30	1	BFEF	
C[C@@H]1C[C@H](O)CC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C	14443039	WAFDXUBRXWCKKL-WHOUDRSTSA-N	234.339	2.565	30	1	BFEF	biogenic
CC1(C)CCC[C@]2(C)C=C(C(=O)O)C(=O)C[C@@H]12	14493179	QBZZOUVSXBBDKP-SMDDNHRTSA-N	236.311	2.803	30	1	BFEF	biogenic
C=CCn1c(C)cs/c1=N\N=C\c1ccco1	169338350	BNZPMHAPEHHXJA-LOLOATOISA-N	247.323	2.572	30	1	BFEF	
C[C@@H]1C(=O)OC2=C3[C@@H](C)C(=O)C=C[C@]3(C)CC[C@H]21	238773585	UJAUGIJBYGGHNV-WSHGPQCASA-N	246.306	2.625	30	1	BFEF	
CC1=CC(=O)[C@@]2(C)[C@@H]1[C@@H]1CC(C)(C)C[C@H]1[C@H]2O	2356436008	XKOIZSBVTCBENR-VEQZDLLVSA-N	234.339	2.565	30	1	BFEF	
CC1=C2C(=O)O[C@@H](c3ccco3)[C@@]2(C)CCC1=O	2356604892	JWSJBZCBSHSUDY-JSGCOSHPSA-N	246.262	2.563	30	1	BFEF	
CC1=C/C(=C\C(C)C)C(=O)[C@@](C)(O)C12CC2	25981577	GQAAIMZSKLOWIV-SVTZGKHISA-N	220.312	2.629	30	1	BFEF	
CC1=CCCC[C@H]1[C@H]1O[C@H](C)C=CC1=O	27324141	STOZPHLAYABICO-NQBHXWOUSA-N	206.285	2.645	30	1	BFEF	
C=C1C(=O)Oc2cc3c(cc2[C@@H]1C(C)C)OCO3	84712203	AJMIHEKBIDGVBV-CYBMUJFWSA-N	246.262	2.630	30	1	BFEF	
CCOCCC/N=C/c1c(O)[nH]c2ccccc12	103542328	NMXVMAKMYAJCSG-XNTDXEJSSA-N	246.310	2.719	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@]2(C)CC[C@@H](O)C3(C)C	137563533	ZSUBHNATSGTQDE-VVSAWPALSA-N	234.339	2.565	30	1	BFEF	
C=C1CCC[C@]2(C)C[C@H]3NC(=O)C(C)=C3C[C@@H]12	2356433930	ZAIITMOYCDDKAX-GZBFAFLISA-N	231.339	2.958	30	1	BFEF	
C=C[C@@H](C)[C@H]1OC(=O)c2cc(OC)cc(OC)c21	45194537	REDMJMNSWHJJAD-AMIZOPFISA-N	248.278	2.737	30	1	BFEF	
CCC[C@H]1Oc2ccc(Cl)cc2N(O)C1=O	103221073	NOXQCDREPYTVIH-SNVBAGLBSA-N	241.674	2.623	30	1	BFEF	
CCCCCCCC[C@@H](O)[C@H](C)NC(C)=O	2356668757	ALYVSRVEIXQWJX-WCQYABFASA-N	229.364	2.623	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C	2356801832	QWBHWCOOWMUEJA-UHXUCMFUSA-N	236.355	2.955	30	1	BFEF	
C=C1C=CCC(C)(C)[C@@H]1CCC1=C[C@H](O)OC1=O	14636143	XTZHWFMQYJZBIL-CHWSQXEVSA-N	248.322	2.727	30	1	BFEF	biogenic
Cn1cccc1/C=N/c1nc2ccccc2[nH]1	71294291	YHGWTLFFKZNUJI-NTEUORMPSA-N	224.267	2.652	30	1	BFEF	
CC(C)/N=C/c1c(O)[nH]c2ccccc12	101873843	QSKURTJZFPXKQO-NTUHNPAUSA-N	202.257	2.701	30	1	BFEF	
O=C(O)C/N=C/C=C/c1ccc(Cl)cc1	653700822	QYWJOARKELIWAJ-BIZLIJPVSA-N	223.659	2.509	30	1	BFEF	
Cc1nc2cccc(-c3ccc(C#N)cc3)n2n1	1772602515	JMXGYWDGGJOGHS-UHFFFAOYSA-N	234.262	2.576	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](O)[C@@H]12	2356557882	FRDLPOYYWWRSPZ-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
CC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12	238784260	XKOIZSBVTCBENR-UXJQQSFASA-N	234.339	2.565	30	1	BFEF	
C=CC(C)(C)c1nc2cc3c(cc2[nH]1)OCCO3	587954906	HRFZGDSLFMTFBN-UHFFFAOYSA-N	244.294	2.798	30	1	BFEF	
O=C1/C(=C/c2ccccn2)COc2ccccc21	12940551	DUDLXRUHPVUQFY-PKNBQFBNSA-N	237.258	2.740	30	3	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/C[C@H]12	28473791	SXBRYRJLFAIQNM-JGERXUOXSA-N	248.322	2.522	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C/[C@H]1CC[C@H](OC)O1	238735892	VHOLSJRVSZUCOS-LWGQMCBBSA-N	242.318	2.833	30	1	BFEF	
C#CCOCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C	1772655408	XVZJKUQPAHUSMC-PCYAOSAHSA-N	233.355	2.923	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@@H]12	31343261	PDEJECFRCJOMEN-RZPRNJIHSA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
C=C[C@H](C)[C@@H]1[C@H](O)C=C(C)C[C@H]1CC(C)(C)O	36471795	ALYKQEBAOLQDEG-FQUUOJAGSA-N	238.371	2.913	30	1	BFEF	
CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@]2(C)CO	197243832	FFODVFHYFVHCLI-GNWSSZPXSA-N	234.339	2.566	30	1	BFEF	
C=C1C(=O)C=C2C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C	199444894	CJYQFZYTBTVSGC-NWANDNLSSA-N	232.323	2.629	30	1	BFEF	
C=C1[C@H](O)CC(C(C)C)=C[C@@H]2[C@H]1CC[C@]2(C)O	2356396660	RIHFOXRVYXEQLJ-YJNKXOJESA-N	236.355	2.667	30	1	BFEF	
C[C@H](CO)C1=CC(=O)C2=CCC[C@@H](C)[C@@]2(C)C1	2356432874	OVQMVJMSOVOWOD-UEKVPHQBSA-N	234.339	2.877	30	1	BFEF	
CC1=C[C@H]2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)[C@@H]2CC1	40980663	CGBNIHVFQQVBKM-IDTSFGKNSA-N	248.322	2.801	30	1	BFEF	
C#CC#CCC/C=C\C=C/C(=O)N1CCCCC1	204821272	JGKXLHHRMGZICC-JFEWECSBSA-N	241.334	2.528	30	1	BFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	238749511	MQOLOUZWNJHZLN-JLNYLFASSA-N	238.371	2.891	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cnc(C)[nH]1	587910773	ROSOIFFHQHYMFE-UHFFFAOYSA-N	246.697	2.780	30	1	BFEF	
C=CCN1CCc2cc(O)c(O)cc2[C@@H]1/C=C/C	1772614909	ABYMJSYAHYLLQX-LQPUYASZSA-N	245.322	2.759	30	1	BFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CCC1=O	2356494441	DINAUSDUEQEZGW-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	
C=C1CCC[C@]2(C)[C@@H]1CC(=C(C)C)[C@@H](O)[C@@H]2O	15206418	IJTIXFJMOOVKPI-APIJFGDWSA-N	236.355	2.811	30	1	BFEF	biogenic
CC1=C2[C@@H](O)[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C	56874633	BOBZQUWDNGGBHD-OMCHNSJMSA-N	234.339	2.709	30	1	BFEF	in-vitro
C=C1C(=O)O[C@H]2C[C@H]3CCCC(=C)[C@@H]3C[C@H]12	72190074	NRZQOGGLSCASSP-XQHKEYJVSA-N	218.296	2.851	30	1	BFEF	in-vivo
CC(C)=C1C[C@H]2C(=C(C)CC1=O)CC[C@@H]2O	2356367838	IOVLSVCAUBTWBM-STQMWFEESA-N	220.312	2.773	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(C)=CC[C@@H]12	2356738543	TXXSOUFHWOHCLV-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(\C)CC[C@@H]12	15956311	WBBCIKNHTYTDRA-YYYMEZEWSA-N	248.322	2.810	30	1	BFEF	
Cc1cc(C#N)ccc1[C@H]1CCCc2cncn21	103231358	NHNGXSIFVMMSEN-OAHLLOKOSA-N	237.306	2.989	30	1	BFEF	
C=CN1C(C)=C(C(C)=O)NN1c1ccc(C)cc1	103271742	UXDJHWQZWGHQAJ-UHFFFAOYSA-N	243.310	2.501	30	1	BFEF	
CCCCCCCCNc1nc(O)cc(O)n1	653825949	YDPBWVCXMOOGHL-UHFFFAOYSA-N	239.319	2.660	30	1	BFEF	
c1cc2c3c(cccc3c1)/C(=N/OC[C@H]1CO1)C2	8576422	APUGRUXGWQEPQQ-GASGDFKYSA-N	239.274	2.515	30	1	BFEF	
C=CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446072	SSGAOPXJVVTVJZ-IAQYHMDHSA-N	244.290	2.777	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C=C(C)[C@@H]1CCC(=C)[C@H]21	2356306290	JREMWGAOADLOGD-QNWHQSFQSA-N	216.280	2.627	30	1	BFEF	
CC1=C2C=C([C@H](C)CO)CC[C@@H](C)[C@H]2CC1=O	2356753427	WBGVSMJTALQZER-GIPNMCIBSA-N	234.339	2.877	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(C#N)c3CC[C@H]21	13738283	ZOXQOLDAOFYVMZ-JKSUJKDBSA-N	238.334	2.848	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\C[C@@H]12	15160612	ACDBVOJKXAGTJM-CSMAYUGQSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=CCSc1n[nH]c2c3ccccc3nc-2n1	103520824	RCPMDWAQWULEQW-UHFFFAOYSA-N	242.307	2.736	30	1	BFEF	
CC[C@]1(C)C=CC(=O)c2c1oc(C)c(C)c2=O	2356328195	QDYWUYCKJOIUJH-CQSZACIVSA-N	232.279	2.677	30	1	BFEF	
Cc1coc2c1C[C@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)C2	5663085	FNQFNSGVMLMZNV-APIJFGDWSA-N	248.322	2.782	30	1	BFEF	in-man
C=CCCCCCCC#CC#C[C@H](O)CC(C)=O	14454682	CAKBEWUFDNRUKL-INIZCTEOSA-N	246.350	2.860	30	1	BFEF	biogenic
C=CC(C)(C)c1nc2ccc(CO)cc2[nH]1	587954504	XWJKZKZUVWKLOP-UHFFFAOYSA-N	216.284	2.519	30	1	BFEF	
CCc1ccc(O)c(N/C=C2\C=CC=CC2=O)c1	100458241	SIKFNSRUWIFDJH-ZRDIBKRKSA-N	241.290	2.946	30	3	BFEF	
COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1	40420468	VKFBQDWUIAMZAJ-OQLLNIDSSA-N	243.262	2.876	30	1	BFEF	
N#Cc1cccnc1Nc1cccnc1Cl	84672252	QPNXURSCXRENGF-UHFFFAOYSA-N	230.658	2.745	30	1	BFEF	
C=C1C[C@H]2O[C@@H]1CC[C@@]1(C)[C@H](O)CC(C)(C)[C@@H]21	238773412	BMWLJIHBTMXKRV-HVNMYJMUSA-N	236.355	2.907	30	1	BFEF	
CC(C)(/C(=N/O)c1cccnc1)c1cccnc1	29548463	FKVVNDYKGAPFFC-GHRIWEEISA-N	241.294	2.633	30	1	BFEF	
Cc1coc2c1[C@@H](O)[C@@]1(C)[C@@H](C)CC[C@H]3O[C@]31C2	238749765	UYVZYGGRZXBGRY-RDXHHOOHSA-N	248.322	2.751	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)CO)C[C@@H]12	238778109	GQALYZKBZHJCTF-LXTVHRRPSA-N	236.355	2.668	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1ccc(O)cc1	1911583870	HZZKBTLTKOUWQV-PPGNKHEKSA-N	234.295	2.526	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1CO	2356723409	IEGKNJVXGXXYJC-ZOWXZIJZSA-N	236.355	2.957	30	1	BFEF	
CC(=Nc1c(C)ccc(C)c1C#N)N(C)C	2356814845	CLSCHBWIUYKJAR-UHFFFAOYSA-N	215.300	2.787	30	1	BFEF	
CC#CC#CC#C/C=C\C=C\C=C\[C@H](O)CCC	15270044	LWCCPJJHDSJJPO-OLWPVZQRSA-N	238.330	2.846	30	1	BFEF	
Oc1cccc2nc(C#Cc3cccnc3)ccc12	95590951	BYMKDWUCMOXQFK-UHFFFAOYSA-N	246.269	2.735	30	1	BFEF	
CC1(C)C[C@@]23CCc4cocc4C(=O)[C@]2(C1)O3	2356494787	SFPKISXSVJMNSW-KBPBESRZSA-N	232.279	2.736	30	1	BFEF	
C=C[C@H]1CC2=C(C[C@H]1C(=C)C)C(=O)C=CC2=O	2356652223	TYMZSWNXPVNULJ-QWRGUYRKSA-N	228.291	2.779	30	1	BFEF	
CC/C=C/C(=O)CCc1ccc(O)c(OC)c1	34279280	UVMIENUNWLNKDK-SNAWJCMRSA-N	234.295	2.869	30	1	BFEF	
CC1=C2C=C(C(C)C)C(=O)C[C@@]2(C)C=C(O)C1=O	85850966	XVKRAGCXZRUPEO-HNNXBMFYSA-N	246.306	2.889	30	1	BFEF	
Cc1ccccc1/N=C(\N)N[C@H]1C[C@@H]2CC[C@@H]1C2	100653291	GBOCJNIKJDWPIB-BZPMIXESSA-N	243.354	2.719	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\C/C=C(/C)C[C@@H](O)[C@H]12	523042313	ZDTSAKHTRJQQTI-QDZADUJGSA-N	248.322	2.522	30	1	BFEF	biogenic
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)[C@H](C)[C@H]2C1	2356723235	BVYREQQJQGBFFO-HVNMYJMUSA-N	236.355	2.955	30	1	BFEF	
Cc1n[nH]c2c1/C(=N/O)C[C@@H](c1ccccc1)C2	17783263	ITLUALADFBZOPF-ZDQRYUTBSA-N	241.294	2.626	30	1	BFEF	
COc1ccc2c3c([nH]c2c1)C(=O)C(C)=CC3=O	34375558	WKMGFERJJLAONB-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	
O=C1/C(=C/c2ccccn2)Cc2c(O)cccc21	1857537500	BENSLBGBWBVQFW-CSKARUKUSA-N	237.258	2.610	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)[C@@]2(O)C1	2356424604	XBNHGYFVAHUWBF-BTQDYEIMSA-N	234.339	2.875	30	1	BFEF	
CC/C=C\CC[C@H](O)C1=CCCCC1=O	3965607	GEGCTKNWHQTDCW-MVZIDQBPSA-N	208.301	2.773	30	1	BFEF	
OCc1ccc(C#Cc2cccs2)s1	14766079	RITVIXRZOIVBEW-UHFFFAOYSA-N	220.318	2.702	30	1	BFEF	biogenic
C[C@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)C2=CC1=O	95912169	RUGUESBOXSHDTF-DYNIEEOBSA-N	222.328	2.709	30	1	BFEF	
CCCCCCCCC[C@@H]1OC(=O)[C@@H]2O[C@H]12	43910404	BQQLDDMYCVQUFR-QJPTWQEYSA-N	226.316	2.820	30	1	BFEF	
Cc1ccc(/C=C/C(=O)c2ccc(N)cc2O)o1	96914989	UKYOOYLCOXSMOV-FNORWQNLSA-N	243.262	2.772	30	1	BFEF	
C=CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446071	SSGAOPXJVVTVJZ-ABAIWWIYSA-N	244.290	2.777	30	1	BFEF	
CC(C)C1=C[C@H](O)[C@]2(C)CCC[C@H](C)[C@]23O[C@@H]13	2356560222	PWTLWGICDMCRKE-MFGQWXODSA-N	236.355	2.907	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H]4[C@@]3(C)C(=O)O[C@@]124	2356668587	UUVXQSJMDIZIBV-QXWTZJJZSA-N	232.323	2.930	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@@H]12)C[C@@H]1C[C@H]13	2356739235	KSHYBRGJCONCFY-FAYOYTTGSA-N	218.296	2.540	30	1	BFEF	
C#C[C@@H]1CC[C@]2(C)C=CC=C(CO)[C@H]2C1	13385368	VYUNHYNBOBNJTK-BNOWGMLFSA-N	202.297	2.531	30	1	BFEF	biogenic
C=C(CN(O)c1cc(C)on1)c1ccccc1	73167605	UOSMOPUNPDFHTH-UHFFFAOYSA-N	230.267	2.892	30	1	BFEF	
CC1=C2[C@H](O)[C@H]3CC[C@H](C)[C@@]2(CC1=O)C3(C)C	100829672	BOBZQUWDNGGBHD-IKECWLCDSA-N	234.339	2.709	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@H](C)[C@H]3O[C@H]3[C@H]12	238751872	ZFKBZJCFIZZHSW-KPTCMWQMSA-N	248.322	2.618	30	1	BFEF	
CC1=C2C[C@@H](C(=O)O)CC[C@@]2(C)CCC1=O	2356569157	JVLXBFGSUGABQB-ZANVPECISA-N	222.284	2.557	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H]4[C@]3(C)C(=O)O[C@]124	2356668588	UUVXQSJMDIZIBV-SSWMUQLESA-N	232.323	2.930	30	1	BFEF	
C=C1CCC[C@@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	5373280	FBMORZZOJSDNRQ-CQDKDKBSSA-N	248.322	2.705	30	1	BFEF	biogenic,in-vitro
C/N=C(\S)[C@@]1(c2ccncc2)CCCS1	26729987	ZNOMKSQQKDDAPY-NSHDSACASA-N	238.381	2.762	30	1	BFEF	
C/C1=C\CCC2=C[C@H](OC2=O)C(C)(C)/C=C/C1=O	28538253	CAHQQYHQUHYOGU-OKQUYSEZSA-N	246.306	2.730	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1	15265111	RQHOQQOEZPFYTD-KJWHEZOQSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
Cc1ccc(C#Cc2cc(F)cc(C#N)c2)nc1	71295219	PSGSOBLFSSNKNX-UHFFFAOYSA-N	236.249	2.801	30	1	BFEF	
N#Cc1ccc(/C=C2\SC(=O)NC2=S)cc1	95557273	UBJFFYYYSSVYDM-UITAMQMPSA-N	246.316	2.683	30	1	BFEF	
CC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)CC1(C)C	96922663	FEQPLOLFLKUQNO-KQKLDACOSA-N	210.317	2.565	30	1	BFEF	
CC[N+]1(CC(=O)c2cccs2)CCCCC1	36382679	NCUJMCDSXPQGJX-UHFFFAOYSA-N	238.376	2.951	30	1	BFEF	
COc1cccc(OCC#Cc2nccs2)c1	40567525	HADYUWDMEOWLFF-UHFFFAOYSA-N	245.303	2.582	30	1	BFEF	
CC1(C)C=Cc2cc(/C=N/O)ccc2O1	72182043	LNFNZYFYPLMKFG-MDWZMJQESA-N	203.241	2.679	30	1	BFEF	
Cc1csc(N=Cc2ccc([N+](=O)[O-])o2)n1	254047275	OPWJYYKBJLEFLH-UHFFFAOYSA-N	237.240	2.703	30	3	BFEF	
C[C@]1(CO)CCC[C@@]2(C)[C@H]3CC[C@@H]([C@H]31)[C@H]2C=O	100042825	LKZRUFUJHRFLEY-FVUFVHQMSA-N	236.355	2.646	30	1	BFEF	biogenic,in-vitro
C=C1C/C=C\C(C)(C)C[C@@H](O)/C(C)=C\C[C@@H]1O	169291799	QETDLTFNRYOLAT-YRPQHEBRSA-N	236.355	2.977	30	1	BFEF	
C=CCC(C)(C)c1nc2ccc(C(N)=O)cc2[nH]1	587954170	GSCYIPRJGVILFC-UHFFFAOYSA-N	243.310	2.516	30	1	BFEF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)CO)[C@]21C	2356512937	LIVASJQCBXDCNE-YGARTUKASA-N	234.339	2.566	30	1	BFEF	
COc1ccc(/[N+]([O-])=C/c2ccoc2)cc1	36387677	URXABUOQRGOWBZ-JYRVWZFOSA-N	217.224	2.549	30	3	BFEF	
CCCCCCCCCC(=O)CC(=O)C(=O)O	43409327	LZWZXWJNHWBFTP-UHFFFAOYSA-N	242.315	2.740	30	1	BFEF	
CC1=CC(=O)CC(C)(C)/C1=C/C[C@H](C)O	103142148	JHWWVZZGBLPJPW-PQTFEYQYSA-N	208.301	2.629	30	1	BFEF	
Cc1nc2cc(C#N)ccc2n2cccc12	169348655	SXCPQPNNWFPCHQ-UHFFFAOYSA-N	207.236	2.668	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)[C@@H](C(C)C)C[C@@H]12	2356457842	ALPLZNPUEYDVBY-CAEXGNQWSA-N	238.371	2.747	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@H]2CC2=C(C)C(=O)O[C@@H]2C1	2356558251	REFDVDWXWAWAOK-IPYPFGDCSA-N	248.322	2.906	30	1	BFEF	
C=C1CC[C@H]2[C@H](CC2(C)C)C(=O)CC[C@@H]1O	13298504	BSFUDCIRZBAPDS-SRVKXCTJSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
Cc1[nH]c(=O)c(C#N)c2c1C[C@@H](C(C)(C)C)CC2	27181251	FACOACPXMYNSPW-JTQLQIEISA-N	244.338	2.706	30	1	BFEF	
C=C1CC[C@@H](O)[C@@]23CC[C@@H](C(C)C)[C@@H](OC2)[C@@H]13	38294093	UGTNMBUGYLPZBY-NJVJYBDUSA-N	236.355	2.765	30	1	BFEF	biogenic,in-vitro
O[C@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(F)cc1	169705222	RAAJMNAHIFRONW-RBSFLKMASA-N	244.265	2.999	30	1	BFEF	
N#CC(C#N)c1nc(Cl)c(Cl)nc1Cl	39395452	ZTTFSEMHYJNXOV-UHFFFAOYSA-N	247.472	2.568	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@@H](CCC[C@H]2C)CC1=O	85884091	XNORMQKITMTNGH-OLUVUFQESA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
O=C(NO)c1cccc(NC2CCCCC2)c1	653843997	TWZHENNXYLFJPF-UHFFFAOYSA-N	234.299	2.550	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]2CCC[C@H](C)[C@@]12O	2356400709	HTUABYQCHWMMCE-KBRXKUPHSA-N	236.355	2.955	30	1	BFEF	
O=C(/C=C/c1ccccc1O)c1ccc(O)cc1	5716859	PYXFBLHBGUOXFY-JXMROGBWSA-N	240.258	2.994	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(C)=O)CC[C@H](C)[C@@H]2C1	14417328	LFAYEJZQNPMJBD-PSWFKFNGSA-N	236.355	2.955	30	1	BFEF	biogenic
CN(C)CC#Cc1cccc(C(F)(F)F)c1	33853833	XPEMCRJLWRCRAY-UHFFFAOYSA-N	227.229	2.619	30	1	BFEF	
O=C1/C(=C/c2ccco2)COc2ccccc21	199104174	SVYMCFOGHUGTIA-CSKARUKUSA-N	226.231	2.938	30	1	BFEF	
C=C(F)COc1ccc(F)cc1[C@H]1C[C@@H]1CN	299854164	VGIMAPIGKWUQIJ-KOLCDFICSA-N	239.265	2.750	30	1	BFEF	
CC1(C)C[C@@H]2[C@H](O)CC[C@@H]3O[C@@]3(C)CC[C@H]21	2356536253	SBEAPGVVWPHQSD-HXNLIRTISA-N	224.344	2.741	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@]12O	2356558480	AZKRCCHLNBJNOK-HIFRSBDPSA-N	248.322	2.666	30	1	BFEF	
CCCC(=O)C1=C(C)C[C@@H](O)CC1(C)C	14487656	OCBWQJKGPDIYQJ-SNVBAGLBSA-N	210.317	2.853	30	1	BFEF	biogenic
O=C1C=C[C@](O)(C/C=C/c2ccccc2)CC1	48998443	MNSSTBQBMIUDKC-NFBGWVBBSA-N	228.291	2.740	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H](C)[C@H]1C(=O)c2ccccc2N(C)C1=O	238774759	OATHAQXNOYQYDA-MFKMUULPSA-N	243.306	2.674	30	1	BFEF	
CC[C@H](C)c1nc2cc(C#N)c(C#N)cc2[nH]1	587955917	MANIIKMXGODLIP-QMMMGPOBSA-N	224.267	2.820	30	1	BFEF	
Cc1cccc(NC(=O)c2nc(C#N)cs2)c1	653795612	FZSCPJFRVFTACK-UHFFFAOYSA-N	243.291	2.576	30	1	BFEF	
CC1=C[C@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2CC1=O	14918489	XZKNRQNOZWYUMT-COMQUAJESA-N	236.355	2.955	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1cccc(OC)c1	1911585044	FYRVCDQDJFUTEW-MMQHEFTJSA-N	248.322	2.829	30	1	BFEF	
O=C1C=C[C@](O)(CC=Cc2ccccc2)CC1	2356580172	MNSSTBQBMIUDKC-OAHLLOKOSA-N	228.291	2.740	30	1	BFEF	
C=CCN1CC[C@H]2c3ccccc3CC[C@H]21	1493037	KJAVUVIRTPBAPJ-LSDHHAIUSA-N	213.324	2.977	30	1	BFEF	
O=C1NC2=C(CCCC/C2=N\O)C12CCCCC2	17193830	BAMMPARCPLJOMP-LFIBNONCSA-N	248.326	2.725	30	1	BFEF	
C[C@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	100779252	MSSWKGZMPUXALD-BLTAXRJOSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C(C(=O)O)[C@@H]1CC=C2CCC(=O)[C@H](C)[C@@]2(C)C1	238742793	AXYFUUAVMRWJKT-FIXISWKDSA-N	248.322	2.969	30	1	BFEF	
CC(C)=CCOc1cccc2c1C(=O)C=CC2=O	653764483	XWTVEUACPOAHHK-UHFFFAOYSA-N	242.274	2.967	30	1	BFEF	
C[C@@]12CCC(=O)C=C1CCc1ccc(O)cc12	3472857	NPJWANZASAIMBS-OAHLLOKOSA-N	228.291	2.885	30	1	BFEF	biogenic
C=CCOc1cc(F)c(F)cc1[C@H]1C[C@@H]1CN	653709057	RNMADLUWJVACLJ-BDAKNGLRSA-N	239.265	2.592	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H]([C@@H](C)CO)C[C@H]1C(=C)C	2356444188	OABZSVYDZRHOAJ-YYFQZIEXSA-N	238.371	2.770	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12	29126060	AVFIYMSJDDGDBQ-FZZIBODNSA-N	248.322	2.810	30	1	BFEF	biogenic
COCc1cccc(C#Cc2cccc(C)n2)c1	95607447	OCPXWGYPEFSLKQ-UHFFFAOYSA-N	237.302	2.936	30	1	BFEF	
CC(C)=C[C@H](O)C/C=C1/CC=CC(=O)C1	238772297	VBDLCTKLBRREAO-TUOYRWMMSA-N	206.285	2.549	30	1	BFEF	
C=C1CC[C@H](C(C)C)C2=C1CC[C@](C)(O)[C@@H]2O	2356397226	JNVKWYZQCUGBOL-DFBGVHRSSA-N	236.355	2.811	30	1	BFEF	
C=C(C)[C@@H]1Cc2c(ccc(OC)c2C(C)=O)O1	2356542820	FPRRLQPKNNXEIL-ZDUSSCGKSA-N	232.279	2.777	30	1	BFEF	
C=C1CC[C@H](O)[C@](C)(O)CC[C@@H]2[C@@H]1CC2(C)C	14920747	XZTGVWRBZDBQLP-GUIRCDHDSA-N	238.371	2.891	30	1	BFEF	biogenic
C/C(=N/C1CC1)C1=C(O)c2ccccc2C1=O	102757400	SCQVYKLRVXSLTR-NVNXTCNLSA-N	227.263	2.775	30	1	BFEF	
C=C1CC/C=C(\CO)C(=O)C[C@@H]2[C@@H]1CC2(C)C	238747196	GVUHIWDAWNDBKR-WXYBXBMJSA-N	234.339	2.877	30	1	BFEF	
CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)CC[C@H]2C(C)(C)O	238767302	CRCZCBACTUVJBA-LPTSXCQYSA-N	236.355	2.955	30	1	BFEF	
CC1(C)C[C@@]23CCc4cocc4C(=O)[C@@]2(C1)O3	2356494789	SFPKISXSVJMNSW-UONOGXRCSA-N	232.279	2.736	30	1	BFEF	
CCC1=CC(=O)[C@]2(C)[C@@H](O)CC(C)=CC[C@@H]12	2356795132	IIQOUDJDCRTCJY-OBJOEFQTSA-N	220.312	2.629	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	2356801829	QWBHWCOOWMUEJA-MEDZGJRSSA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC	13305463	PHYSEYYYFQMJGP-UONOGXRCSA-N	248.278	2.619	30	1	BFEF	biogenic,in-vitro
C=C(CO)C1=C[C@@]2(C)C(=C(O)C1=O)CCC[C@@H]2C	2356712221	UUASOSRWNPHZNZ-ZUZCIYMTSA-N	248.322	2.682	30	1	BFEF	
CC(C)(C)CC#C[C@@H]1C[C@@H]1c1c[nH]cn1	29400731	XBRILQZFKNUQAJ-MNOVXSKESA-N	202.301	2.953	30	1	BFEF	
N#Cc1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1	95576761	QAPQNAMRJWTPBW-OLZOCXBDSA-N	226.279	2.851	30	1	BFEF	
CC1=C2[C@H](O)[C@H](C(C)C)CC[C@@]2(C)C=CC1=O	14452359	CCZQRKXKKUWSJV-GLQYFDAESA-N	234.339	2.875	30	1	BFEF	biogenic
CC(=O)/C=C/[C@H]1CC(C)(C)C[C@H](C)C1=O	216269910	JWDKMWGLQKDKBL-IYZHVSIOSA-N	208.301	2.773	30	1	BFEF	
Cc1c([C@@H](C)C#N)[nH]c2c(C(=O)O)cccc12	587637399	CHBUJKRLPVPQFW-ZETCQYMHSA-N	228.251	2.802	30	1	BFEF	
C#CCn1cc(CN(C)C)c2cc(C)ccc21	1857574971	APDDPVJPYYQHKK-UHFFFAOYSA-N	226.323	2.645	30	1	BFEF	
CC/N=C(/c1ccccc1)n1nc(C)cc1C	29321443	IAIRYZMUDXDHPF-PFONDFGASA-N	227.311	2.815	30	1	BFEF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)CC1=O	145052660	CIEQLLZVZRDARL-UKTARXLSSA-N	236.355	2.955	30	1	BFEF	
C=C1CCC(=O)[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12	238751696	NSWYDQDLHIJCPK-TYNCELHUSA-N	248.322	2.969	30	1	BFEF	
Cc1cc(-c2cccc3ncnn23)ccc1C#N	1242768654	VWOHQDZHCQQGLW-UHFFFAOYSA-N	234.262	2.576	30	1	BFEF	
CCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O	1857761643	PUPAGDDJLZTHED-BJLXZBBLSA-N	226.316	2.580	30	1	BFEF	
C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21	13826559	RRAWYIITFCQESJ-HIFRSBDPSA-N	243.350	2.670	30	1	BFEF	
CC(C)[C@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	34614794	SUKFVKQDCCVTGC-MJOIQJIUSA-N	244.294	2.696	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@H](O)C[C@H]2C=O	95661487	CEVNHRPKRNTGKO-MRLBHPIUSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C/C(=N\Nc1cccc2ccccc12)C(=O)O	1911585444	NSDQQWMQWYZQHJ-NTEUORMPSA-N	228.251	2.712	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C=CC(=O)[C@H](C)[C@@H]2C1	2356418551	MWCJPBJNXWIDGU-MCYUEQNJSA-N	248.322	2.825	30	1	BFEF	
CCC=CCC1=C(C)[C@H](OC(C)=O)CC1=O	2356447460	TUSNBJKVOWVWDP-CYBMUJFWSA-N	222.284	2.564	30	1	BFEF	
CC1=C2[C@@H]3[C@H](CC[C@H](C)[C@]2(O)CC1=O)C3(C)C	14443089	ZBZKCPGSZOLGGP-LGRMDKJXSA-N	234.339	2.709	30	1	BFEF	biogenic
C[C@H](O)C1=C[C@@]2(C)[C@@H](C)CCC[C@@H]2CC1=O	14493249	YAQFZWZUAZKHAL-DYNIEEOBSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
O=C1[C@@H](c2ccccc2)Oc2ccccc2N1O	98082356	AZUJQOFGMBURBM-CYBMUJFWSA-N	241.246	2.543	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](O)[C@@H]12	107623788	PDEJECFRCJOMEN-FEWFDSKUSA-N	248.322	2.522	30	1	BFEF	
CCC=CC=C[C@]1(C)OC(C[C@@H](C)O)=CC1=O	2356420260	UPZFQAPMUIHLPL-RISCZKNCSA-N	236.311	2.522	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1	14452660	KWQWQCHDXMJMAX-DWZYQQQCSA-N	236.355	2.957	30	1	BFEF	
C[C@H]1C[C@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475474	USYWOLRCXBJNMO-KGKICYMHSA-N	234.339	2.709	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)[C@H](O)C(C)=C2C1	238773056	ZCUSEYRVOQMOAO-NMFUWQPSSA-N	236.355	2.811	30	1	BFEF	
CC(C)=CCNC1=CC(=O)c2ccccc2C1=O	1911574146	MNYUZZSEIIORBS-UHFFFAOYSA-N	241.290	2.505	30	1	BFEF	
C=C1CC[C@H](C(=C)C)C[C@H](O)C(=C)CC[C@@H]1O	5853818	LFGFKWGAGHTKPW-KKUMJFAQSA-N	236.355	2.977	30	1	BFEF	biogenic
C=C(C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC	13305528	AQYMPYYJWAIFLS-KBPBESRZSA-N	248.278	2.619	30	1	BFEF	biogenic
C=CCN1C[C@@H]2C[C@]2(c2ccc(C)cc2)C1	27552033	WNFJMANZFHWBJK-LSDHHAIUSA-N	213.324	2.754	30	1	BFEF	
COc1ccc(/C=C/C=C(C(C)=O)C(C)=O)cc1	139027652	QPSSHCVULITWTE-SNAWJCMRSA-N	244.290	2.813	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@H]3O[C@]32C1	238772041	CXYOUDDTTPXRLT-HBJVGIJOSA-N	236.311	2.755	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(F)c(F)cc2[nH]1	587257775	MIFCONLQUHKDEX-GFCCVEGCSA-N	237.253	2.591	30	1	BFEF	
Cc1cccnc1N/C=C\C(=O)c1ccccn1	1911585392	JRCPISVNOJBPBV-YFHOEESVSA-N	239.278	2.594	30	1	BFEF	
COc1cc(O)oc1/C=N/c1ccccc1	101711504	PWIONTSYMQKFMN-MDWZMJQESA-N	217.224	2.744	30	1	BFEF	
C=CCCC[C@]1(C)SC(=O)[C@@H](C)C1=O	169719303	JPUQUYACRCHTNA-KWQFWETISA-N	212.314	2.580	30	1	BFEF	
CC#Cc1nc2c(Cl)c(Cl)cnc2[nH]1	587953945	WSXGIXTZRCQNMK-UHFFFAOYSA-N	226.066	2.636	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21	888075750	KTEXNACQROZXEV-SFDCQRBFSA-N	248.322	2.762	30	1	BFEF	
C=C1CO[C@@H]2C=C3CCC[C@H](C)[C@]3(C)C[C@@]12O	2356523632	ZBMRWWPJIKJAJU-OADPDTJPSA-N	234.339	2.829	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C	2356799349	UIXOARANDHIDJF-JVSPIZQXSA-N	234.339	2.565	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)C[C@@H]12	2356660040	CHKPFVHCBRAVJP-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
C[C@]12CC3=C(C[C@@H]1[C@@]1(C)C[C@@H]1C2)C(=O)C=CC3=O	2356727709	PMOALYDYEGEJOE-JTXWPSEQSA-N	242.318	2.837	30	1	BFEF	
CC=CC=CC(=O)c1c(C)c(O)c(O)c(C)c1O	2356730444	HTOGTGFTMLQGFO-UHFFFAOYSA-N	248.278	2.735	30	1	BFEF	
Cc1nn(-c2cccc(Cl)c2)cc1C#N	96938390	XXKCXCMXIDUNCT-UHFFFAOYSA-N	217.659	2.706	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](O)CCC(C)=CC[C@H]12	253740019	SXBRYRJLFAIQNM-RDBSUJKOSA-N	248.322	2.522	30	1	BFEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2[C@@H]2[C@H](CC1)[C@]2(C)C(=O)O	14443110	ZLDWHGMNNJQVOS-UDVZWPTNSA-N	248.322	2.659	30	1	BFEF	biogenic
CC#C/C=C\C(=C/C=C\C(=O)OC)SC	14593566	FKRDQWBPJNCDPO-XWZMNZHESA-N	222.309	2.542	30	1	BFEF	
C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1S	28377479	IKZDCRKJMJCCPS-ONGXEEELSA-N	239.727	2.927	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@H](C)C[C@@H]2CC(=O)C(C)=C12	70451162	GVZVJLJVUHAXOH-XXILOJSOSA-N	248.322	2.969	30	1	BFEF	biogenic,in-vitro
CC1(C)[C@H]2CC[C@H]1C(=O)[C@@]1(C=CC(=O)CC1)C2	102938856	SGDVJUNELXGLNJ-ITDIGPHOSA-N	232.323	2.917	30	1	BFEF	
COc1ccccc1/C=N/Cc1cccnc1	103286306	DJGXTYYHRBKINB-LFIBNONCSA-N	226.279	2.709	30	1	BFEF	
CC1(C)CC(O)=C/C(=N/CCc2c[nH]cn2)C1	103529519	TZTOXDOXPHRTAW-PTNGSMBKSA-N	233.315	2.655	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(C)=O)CC[C@H](C)[C@H]2C1	13311929	LFAYEJZQNPMJBD-DJIJKHNZSA-N	236.355	2.955	30	1	BFEF	biogenic
C=C1C(=O)C[C@H]2[C@H]3CC[C@@H](CO)[C@@]12CC3(C)C	14721794	IPNFIJZLKRHDGH-OZTPJHRESA-N	234.339	2.566	30	1	BFEF	biogenic
CC1=CC(=O)C([C@]2(C)CC[C@@H]3C[C@@]32C)=CC1=O	85996088	ZZFWDLFHLGBCIU-ONERCXAPSA-N	230.307	2.837	30	1	BFEF	
CC(C)Cc1ccc([C@H](C)C(=O)C[N+](=O)[O-])cc1	101510241	WBDOQFYOSUZLEH-NSHDSACASA-N	249.310	2.834	30	1	BFEF	
C#CCN(C)CC(=C)CCc1ccccc1	299844639	MOBKOXQPTVBXKV-UHFFFAOYSA-N	213.324	2.740	30	1	BFEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C[C@H](O)C[C@@H]2C	1857602797	AOEKZWCEBPJREY-QMPIGLIWSA-N	234.339	2.875	30	1	BFEF	
CC1=C2C[C@H]3C[C@@H](CO)[C@@H](C)[C@@]2(CC1=O)C3(C)C	2356370428	QLKMKDGIDUBDHJ-AZKPJATDSA-N	248.366	2.957	30	1	BFEF	
CC#CC#CC=CC(=O)CCCCCC(C)=O	2356604222	SGWSWWDZLXRNSE-UHFFFAOYSA-N	230.307	2.678	30	1	BFEF	
N#C[C@H]1CC[C@]2(N)c3ccccc3CC[C@@H]2C1	13832005	JHFOQJCVWOWXOY-NJZAAPMLSA-N	226.323	2.727	30	1	BFEF	
C=CCn1c(O)c(N=O)c2ccccc21	95545613	VFVLXGVCELJEMA-UHFFFAOYSA-N	202.213	2.931	30	1	BFEF	
CCCCCCCCC[C@@H](O)CNC(C)=O	96913209	XAXBRBPUKYGRTP-CYBMUJFWSA-N	229.364	2.624	30	1	BFEF	
C=C1[C@@H](O)C[C@H](C(C)C)[C@H]2C=C(C)C[C@@H](O)[C@H]12	238763315	WVEXHRCDUHFKQJ-UXXRCYHCSA-N	236.355	2.523	30	1	BFEF	
CC1=CC(=O)[C@]2(C[C@@H]1O)[C@@H](C)CC[C@@H]2C(C)C	2356326618	XOAZRNUUCGPXHS-SFDCQRBFSA-N	236.355	2.955	30	1	BFEF	
CCC=CCC1=C(C)[C@@H](OC(C)=O)CC1=O	2356447461	TUSNBJKVOWVWDP-ZDUSSCGKSA-N	222.284	2.564	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@H]3C[C@H]12	2356617811	RYQABBMOWVCVPW-CXTNEJHOSA-N	248.322	2.762	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)C=CC[C@@H](C)CC[C@H]12	2356638582	JZXSDRYCBMBAAB-VEPFAGFCSA-N	248.322	2.618	30	1	BFEF	
CC(C)=CC(=O)C[C@@]1(C)[C@H]2C[C@@H]1C[C@H](O)[C@H]2C	85916788	TZZOUTYFTVJIFX-FONWIUJUSA-N	236.355	2.955	30	1	BFEF	in-man
C=CCCC[C@@H]1O[C@@H]1/C=C\C#CC#CC#CC	238783316	TWFPPJZBGHLAMD-YNLMUAPZSA-N	224.303	2.696	30	1	BFEF	
C#CC[C@H]1c2ccccc2CCN1CC=C	199736189	MSOYIDHCSHTLMD-HNNXBMFYSA-N	211.308	2.795	30	3	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](CO)CC(=O)C[C@H]2C	14509794	YKAYVNCAHDGJNI-RGCMKSIDSA-N	236.355	2.957	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1	140142232	WTZIEQHAEMEBAZ-AICCOOGYSA-N	238.371	2.891	30	1	BFEF	
C=C1C=CCC(C)(C)[C@H]1CCC1=C[C@H](O)OC1=O	14636141	XTZHWFMQYJZBIL-QWHCGFSZSA-N	248.322	2.727	30	1	BFEF	biogenic
COc1cccc([C@@H](C#N)c2ccc(F)cc2)n1	95873029	MZHVXJPOKYLLCY-LBPRGKRZSA-N	242.253	2.885	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@@H]2C[C@H](O)[C@@H](C)[C@@H]1C2	100780410	TZZOUTYFTVJIFX-IXDBCEGASA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@H](O)C[C@@H](C)[C@]2(C)C1	257489423	MZPGODIAQREELD-NTASLKFISA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C(CN(C)C)c1nc2cc(C)c(F)cc2[nH]1	587191350	TYIJQPUXZBMZOE-UHFFFAOYSA-N	233.290	2.585	30	1	BFEF	
CC1=C2CCc3ccccc3N2CCC1=O	22619	DXHLMUSXIWMQGZ-UHFFFAOYSA-N	213.280	2.686	30	1	BFEF	
C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1S	28385871	JTSGTFRCJJPVQT-SXDPYWSBSA-N	231.320	2.939	30	1	BFEF	
CC[C@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@H]2O	58563712	NYNDTCWPKBQPCE-XQLPTFJDSA-N	234.339	2.853	30	1	BFEF	
CC/C=C\CC1=C(C)[C@H](OC(C)=O)CC1=O	238764289	TUSNBJKVOWVWDP-CFHLNLSMSA-N	222.284	2.564	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1ccc(O)cc1	1911583871	HZZKBTLTKOUWQV-YSKGHYERSA-N	234.295	2.526	30	1	BFEF	
CC[C@H](C)CNC1=CC(=O)c2ccccc2C1=O	1911585882	XKAVSYOIBOZWSW-JTQLQIEISA-N	243.306	2.585	30	1	BFEF	
C#CC=CC[C@@H](O)[C@H](O)CC=CCC=CCC	2356549678	IAEFGPNTEIJHNJ-HUUCEWRRSA-N	234.339	2.590	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@](C)(O)[C@H]2C1	2356661971	WTZIEQHAEMEBAZ-LXFSFDBISA-N	238.371	2.891	30	1	BFEF	
CC=CC(=O)C1=C(C)[C@H](O)CCC1(C)C	2356671838	NOORESDHJXLGAO-SNVBAGLBSA-N	208.301	2.629	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)[C@@H](C)[C@H]2C1	2356723234	BVYREQQJQGBFFO-BGPZULBFSA-N	236.355	2.955	30	1	BFEF	
Cn1ccc2cc(C#N)c3nc4ccccc4n3c21	49808046	YITBQYQGYVSJHR-UHFFFAOYSA-N	246.273	2.851	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC2=C(C)CC[C@]23O[C@H]1C[C@@H]3C	169664089	DYMHDZYYXFBFRO-XPGAZNKBSA-N	248.322	2.921	30	1	BFEF	
C#CCN(C)C/C(=C/F)c1ccccc1	299844736	WSJKSTXYBYLZAD-RAXLEYEMSA-N	203.260	2.562	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(O)CCC[C@H](C)[C@]2(C)C1	2356480605	JLZQROAJJWHAJA-LJISPDSOSA-N	238.371	2.892	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@H]1O	2356549049	PHSSFOKFPYJENE-AIEDFZFUSA-N	236.355	2.667	30	1	BFEF	
C=C1C[C@]2(OC1=O)[C@H]1CC[C@@H](C1)C2(C)C	101159412	RMHOLYVZMZEYFM-KWBADKCTSA-N	206.285	2.684	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](CO)CC(=O)C[C@H]2C	166275332	YKAYVNCAHDGJNI-BHPKHCPMSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
COc1ccc(Cl)cc1C#CC1=CCCC1=O	587912026	CPPJKCLULKHEDW-UHFFFAOYSA-N	246.693	2.989	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(C)[C@H](N)C=O	85544966	NALLLWRWJRRZFA-NSRNNXRCSA-N	247.382	2.777	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)CCC(=C)[C@H]2C1	238752996	MVJIZRNWTOFQSJ-APIJFGDWSA-N	236.355	2.668	30	1	BFEF	
CC1=C2C[C@H]3[C@]4(C)O[C@H]4CC[C@]3(C)C[C@@H]2OC1=O	2356413527	CGMHPBWARRRWSN-OEMOEHNSSA-N	248.322	2.596	30	1	BFEF	
O=[N+]([O-])c1ccccc1C=NN1CCCCCC1	254012083	LNGHPPYFTTXOJP-UHFFFAOYSA-N	247.298	2.805	30	3	BFEF	
C=CCC(C)(C)c1nc2nc(Cl)c[nH]c-2n1	587954235	KDPDPGOGMCFGND-UHFFFAOYSA-N	236.706	2.812	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC2=C[C@@H]1OC2=O	1857548842	KJOSPIVZKJZWOW-XPCVCDNBSA-N	248.322	2.762	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@]2(O)[C@H]1CC[C@H]2C	14887512	CKDRPCYJCDMPFO-JRPNMDOOSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
C=C(CO)[C@]1(O)CCC2=CCC[C@@H](C)[C@]2(C)C1	15200451	HUNMNXDXOYNQBX-UGFHNGPFSA-N	236.355	2.813	30	1	BFEF	biogenic
CC(=O)C1=CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1	38813017	MSQOLSIBCOYGQF-IHRRRGAJSA-N	222.328	2.853	30	1	BFEF	
CCC(CC)=NNc1nc2ccccc2[nH]c1=O	45337586	QQZUBTGYEYRLSN-UHFFFAOYSA-N	244.298	2.511	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@]2(C)C[C@@H](O)C=C(C)[C@@H]2C1	85593802	JPHVROHPIMQMJI-AJNGGQMLSA-N	236.355	2.668	30	1	BFEF	
CCc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N	587647303	VBRCBWKDTLGQOL-UHFFFAOYSA-N	215.212	2.510	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)C(C)=CC[C@@H]12	2356607625	XQUFOUZQKNYMIU-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
C=CC(C)=C[C@]1(C)SC(O)=C(C)C1=O	2356704094	HGCGJTZCWZFGBT-NSHDSACASA-N	210.298	2.983	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@@H]4C[C@H]43)C[C@H]12	2356739236	KSHYBRGJCONCFY-HXZMXFDXSA-N	218.296	2.540	30	1	BFEF	
CC(=O)C=C[C@]12O[C@]1(C)C=CCC2(C)C	2356751599	UMKVKAWMASXRPJ-CHWSQXEVSA-N	206.285	2.645	30	1	BFEF	
N#C[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2	95588360	GZWBPBAFHZMUEH-HUUCEWRRSA-N	226.323	2.636	30	1	BFEF	
C=C1c2c(O)cncc2[C@H](O)[C@@H]2CC(C)(C)C[C@@H]12	2356494304	ZBFRHZVDYBNICL-IMSIIYSGSA-N	245.322	2.900	30	1	BFEF	
CCCC#CC#CC=CCOC(=O)CC(C)C	2356595799	UDIRAPQFRHJGTQ-UHFFFAOYSA-N	232.323	2.939	30	1	BFEF	
CC(=O)C=C[C@]1(C)[C@H](C)C=CC(=O)[C@@H]1C	2356811922	BRIFLTZNTKNQAE-SUZMYJTESA-N	206.285	2.549	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(C)[C@H](O)C[C@@H]2[C@@H]1CC2(C)C	14920633	FWFSLBQGEMBSLF-FTQJZPFOSA-N	236.355	2.907	30	1	BFEF	
N#Cc1c(O)nsc1Nc1cccc(F)c1	28707444	MXELYXHOWYGYKS-UHFFFAOYSA-N	235.243	2.603	30	1	BFEF	
C(=N/Nc1cnc2ccccc2n1)\c1ccco1	222077144	BAXAOFWKTDEQQQ-OVCLIPMQSA-N	238.250	2.669	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)C/C(C)=C/C[C@H]12	238780545	UHWFCSMSFIQLQN-XYWVXRDLSA-N	248.322	2.522	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(C(C)=O)cc2[nH]1	587257993	SQJYSHHIJMDGRF-CQSZACIVSA-N	243.310	2.516	30	1	BFEF	
CC1=C2C[C@@H]3[C@](C)(CC[C@@H]4O[C@@]43C)C[C@@H]2OC1=O	2356413528	CGMHPBWARRRWSN-SZWZKDINSA-N	248.322	2.596	30	1	BFEF	
C[C@H](CO)C1=CC(=O)C2=CCC[C@H](C)[C@]2(C)C1	2356432875	OVQMVJMSOVOWOD-ZETOZRRWSA-N	234.339	2.877	30	1	BFEF	
Cc1cccc(NC(=O)/N=C2\CCCN2C)c1	33956572	KPPUYCQSSNJGRN-NTCAYCPXSA-N	231.299	2.651	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]([C@@H]3[C@H](C)C[C@@H]4O[C@@]413)C2(C)C	2356684066	LDDQBOJJVLRDTL-QSBJTSTNSA-N	234.339	2.661	30	1	BFEF	
N#C[C@@H]1CC[C@@]2(N)c3ccccc3CC[C@@H]2C1	58569300	JHFOQJCVWOWXOY-KYOSRNDESA-N	226.323	2.727	30	1	BFEF	
O=c1[nH]ccc2cc(C#Cc3ccccc3)ccc12	66073793	KPQINVQRCIJTEX-UHFFFAOYSA-N	245.281	2.928	30	1	BFEF	
C=C1C[C@@]2(OC1=O)[C@@H]1CC[C@@H](C1)C2(C)C	169365551	RMHOLYVZMZEYFM-OPQQBVKSSA-N	206.285	2.684	30	1	BFEF	
C=CC(C)(C)c1nc2cccc(C(=O)OC)c2[nH]1	587955039	ITBNVORJTDPPAC-UHFFFAOYSA-N	244.294	2.813	30	1	BFEF	
CCCCC=C1C(=O)CC[C@H]1CC(=O)OC	1857766510	BJWUCYNWZYDBHN-JTQLQIEISA-N	224.300	2.645	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@H]2CC2=C(C)C(=O)O[C@H]2C1	2356558253	REFDVDWXWAWAOK-YDHLFZDLSA-N	248.322	2.906	30	1	BFEF	
C=C1CC[C@H]2[C@@H](CC2(C)C)C(=O)CC[C@@H]1O	3171726	BSFUDCIRZBAPDS-WOPDTQHZSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)[C@@H](O)C=C[C@@H]2O	29041918	SQXTYAWGCAPKAP-VGWMRTNUSA-N	246.350	2.753	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)C[C@@H](O)C[C@H]2C	38351501	LOLOOEMMLLRJKC-QKGCVVFFSA-N	238.371	2.748	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@@H](O)CC=C(C)[C@]2(C)C1	2356784555	PAZWPXLXMHFIMX-KBXIAJHMSA-N	236.355	2.668	30	1	BFEF	
COc1ccc([C@@H]2C=CC(=O)CC2)c(OC)c1	95571411	MRCGSKRFUOGWAB-SNVBAGLBSA-N	232.279	2.707	30	3	BFEF	
CCCC1=C(O)C(=O)C2=C(CCCC2)C1=O	66103940	CQUTYTUJYIFOMU-UHFFFAOYSA-N	220.268	2.621	30	1	BFEF	
Cc1cnnc(C#Cc2ccc3ccccc3c2)n1	28701699	ZJBNTSOUKCZIGL-UHFFFAOYSA-N	245.285	2.733	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@](C)(O)[C@H]2C1	238771888	LGKGTMWCBFNQHP-YYFQZIEXSA-N	238.371	2.891	30	1	BFEF	
CC1=C2C[C@@]3(C)C(=CC(=O)C[C@H]3C)C=C2OC1=O	2356776209	UUHIOHRKWZKCRA-ANRSDYALSA-N	244.290	2.689	30	1	BFEF	
CC(/C=N/c1ccccn1)=N\c1ccccn1	206051437	ITIVBTKILDONPT-OTYYAQKOSA-N	224.267	2.972	30	3	BFEF	
Cc1nn(-c2ccccc2)c(-n2cccc2)c1C#N	8912289	CCANBRBJFHMSOA-UHFFFAOYSA-N	248.289	2.843	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2C1	137747713	LGKGTMWCBFNQHP-YTFOTSKYSA-N	238.371	2.891	30	1	BFEF	
CC1(C)C=CC(=O)C(/C=C/Br)=C1	205724190	IEGFKNRRZZTJIU-GQCTYLIASA-N	227.101	2.987	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]1CC[C@]1(C)C[C@@H]3O[C@]3(C)[C@@H]21	2356785081	RIZDJCPLWWGOHC-NDKSHNJASA-N	234.339	2.805	30	1	BFEF	
CCCCC#CC#CC#CCCCCC(=O)O	14639193	ZRUBGTBVDWZJCR-UHFFFAOYSA-N	230.307	2.832	30	1	BFEF	biogenic
C=C1CCC[C@]2(C)CC[C@](O)(C(C)C)[C@@H](O)[C@@H]12	15208590	COXVAMQBQZJIAL-BARDWOONSA-N	238.371	2.891	30	1	BFEF	biogenic
O/N=C/c1cc(-c2ccc(O)cc2)ccc1O	40933971	INQGQXOIWVULMW-RIYZIHGNSA-N	229.235	2.573	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC=C2C(=O)CC[C@H](C)[C@@]2(C)C1	1857764184	QCLASEDGXMFZBJ-ZVWUFJHRSA-N	248.322	2.969	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCCC(C)=C[C@H](O)[C@@H]12	2356628427	SOKJNXZUHIWBPW-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
C/C=C/C(=O)C1=C(C)[C@@H](O)CCC1(C)C	14587792	NOORESDHJXLGAO-PORFMDCZSA-N	208.301	2.629	30	1	BFEF	
CC(=O)/C=C\c1cncc2c1CC[C@H]2C	111960298	GFEIYWSBRLRYJI-XRVBUDJMSA-N	201.269	2.734	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)CC[C@@]12O	139192179	AZKRCCHLNBJNOK-JSGLABJCSA-N	248.322	2.666	30	1	BFEF	
Oc1cccc2nc(C#Cc3ccccc3)[nH]c12	587953713	RCTPWNRZMVOZRW-UHFFFAOYSA-N	234.258	2.668	30	1	BFEF	
CON=C1CCN2CC[C@]3(CCCC3(C)C)[C@@H]12	2356507321	RLRGIDPTOZXDAP-TZMCWYRMSA-N	236.359	2.663	30	1	BFEF	
N#Cc1ccc2c(c1)CC/C2=C\c1cnc[nH]1	13611827	FFOSLNTUQPRRRB-WUXMJOGZSA-N	221.263	2.768	30	1	BFEF	
CC=CC(=O)C1=C(C)CC(=O)CC1(C)C	2356285719	IVBOBZYOBZBYMI-UHFFFAOYSA-N	206.285	2.837	30	1	BFEF	
CC(=O)CCC[C@@]1(C)CCC(C(C)=O)=CC1=O	2356509096	BXCOPPIWRBSTTE-AWEZNQCLSA-N	236.311	2.630	30	1	BFEF	
C=C1CC[C@H]2[C@H]3[C@H](CC[C@H]2C)C(=O)O[C@H]13	2356663477	HTFVHPREQYPFTB-AZOIZPIDSA-N	206.285	2.540	30	1	BFEF	
C=CCC=CCCCC[C@H](O)[C@@H](C)NC(C)=O	2356692325	RCCSAUXDBVOEJR-OCCSQVGLSA-N	239.359	2.565	30	1	BFEF	
CS/C=C\C#C/C=C1/C=C[C@@]2(CCCO2)O1	34316635	SOSDBVUESBQTDG-HCCMKFRTSA-N	234.320	2.844	30	1	BFEF	
CC(C)[C@H]1C[C@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C	36472299	FYXFSGBBRSADTL-HCKVZZMMSA-N	232.323	2.939	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@H]2C[C@H](O)C[C@@H](C)[C@]2(C)C1	100778628	MZPGODIAQREELD-OKWIKPQFSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)C=C(C)CC[C@@H]12	2356537779	GDAPCCXIJOBGFV-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
CC(C)C/C=C/C(=O)C[C@@H](O)CC(C)C	40565246	TXZOZUXSDITHEK-IYNGYCSASA-N	212.333	2.955	30	1	BFEF	
C=C1C(=O)O[C@@H](C)C[C@H]1c1ccccc1OC	45253599	RBWQIKWOOAVWMZ-JOYOIKCWSA-N	232.279	2.670	30	1	BFEF	
CC(=O)/C=C/[C@@H]1[C@@H](C)CC(=O)CC1(C)C	212078923	LFINYQLDKKVZCA-FSRQASEOSA-N	208.301	2.773	30	1	BFEF	
C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2CC/C(C)=C/CC1=O	238760044	WGKCHOCRVKQKKB-UIYAARKJSA-N	248.322	2.810	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1C(=O)C[C@]3(C)O)C2(C)C	2356396680	SCSDVFYAKWAPQA-VEPFAGFCSA-N	234.339	2.565	30	1	BFEF	
C=C1CC[C@@H](O)C(=C)C/C=C/C(C)(C)C[C@@H]1O	14441686	LWOKOFIEKUJQMC-JEELVDDXSA-N	236.355	2.977	30	1	BFEF	
C=C1C(=O)O[C@H](C)C[C@H]1c1ccccc1OC	45253597	RBWQIKWOOAVWMZ-BXKDBHETSA-N	232.279	2.670	30	1	BFEF	
C=C[C@@H](OC)c1ccc(OC)c(OC)c1	15113396	DARGUPSDBIBHDD-SNVBAGLBSA-N	208.257	2.577	30	1	BFEF	biogenic
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3O[C@H]1[C@@]2(O)C3=C	100898352	IMIAOSAKRWYJIZ-ZSAUSMIDSA-N	234.339	2.827	30	1	BFEF	in-vitro
O[C@@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(F)cc1	169705219	RAAJMNAHIFRONW-ZNMIVQPWSA-N	244.265	2.999	30	1	BFEF	
C#C[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587490819	VBIDYGJOHHKMFC-OAHLLOKOSA-N	244.290	2.702	30	1	BFEF	
N#Cc1ccc2c(/C=C/c3ccncc3)n[nH]c2c1	114156374	AOZVPLHGFARPCF-DUXPYHPUSA-N	246.273	3.000	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC(=O)[C@H]12	2356681424	UHGPVULWHVSKDS-KGLIPLIRSA-N	246.306	2.730	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)C(=O)[C@@H]21	2356789148	CYHSMNJMGCQFCD-BNQQVVLKSA-N	232.323	2.939	30	1	BFEF	
C[C@@H]1CC[C@@H](C)N1c1[nH]c2cccnc2c1C#N	13490319	RUHJPAGSLSITFP-NXEZZACHSA-N	240.310	2.812	30	1	BFEF	
CN1CCCC[C@H]1/C=C1\CCCCC1=O	13554131	DEYDTFXUHYVURR-IIANPFDCSA-N	207.317	2.540	30	1	BFEF	
O=[N+]([O-])c1cc(F)cc(C#Cc2ccccn2)c1	71281260	GUEBWFJZKAZCQM-UHFFFAOYSA-N	242.209	2.529	30	1	BFEF	
C#CCSc1nncn1-c1ccc(Cl)cc1	103282475	MGKCIGGZFVOLTB-UHFFFAOYSA-N	249.726	2.646	30	1	BFEF	
CC1=C2C=C([C@H](C)CO)CC[C@H](C)[C@H]2CC1=O	238759369	WBGVSMJTALQZER-OPQQBVKSSA-N	234.339	2.877	30	1	BFEF	
C=C1C(=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@H]3[C@]12O	2356549837	HNSDLIGSLVJPQF-DWZYQQQCSA-N	234.339	2.709	30	1	BFEF	
CCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O	3350161	ZITXTFISKZJYLT-UHFFFAOYSA-N	249.354	2.705	30	3	BFEF	
C=CCc1cc(N)ccc1OCCCNC(C)C	1537851	SRCUGWXVFCJTLG-UHFFFAOYSA-N	248.370	2.764	30	1	BFEF	
CC[C@H](C)[C@]1(C)SC(O)=C(C)C1=O	101074691	BXDUBZQDISHBOW-WKEGUHRASA-N	200.303	2.897	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C)CC[C@@H]12	106901340	XQVSREKNQZKAKU-ZNJKZWBCSA-N	248.322	2.522	30	1	BFEF	
CC(=O)[C@@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1C	135845056	AWGDCEGJMILLDP-SDBXPKJASA-N	247.338	2.945	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2C[C@@H]3CCC(C)(C)[C@H]3[C@H]12	2356789354	DDVRHYHRLLWKCP-KIJLLGNVSA-N	206.329	2.996	30	1	BFEF	
CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@]2(CC1=O)C3(C)C	85549707	QLKMKDGIDUBDHJ-QHSOUUPTSA-N	248.366	2.957	30	1	BFEF	biogenic,in-vitro
CC(C)=C[C@H](O)CC=C1CC=CC(=O)C1	2356460430	VBDLCTKLBRREAO-CYBMUJFWSA-N	206.285	2.549	30	1	BFEF	
CC(C)C1=C[C@H](O)[C@]2(C)CCC[C@H](C)[C@]23O[C@H]13	2356560224	PWTLWGICDMCRKE-XKNKYKOPSA-N	236.355	2.907	30	1	BFEF	
C=C1CC[C@@H]2[C@@](C)(O)CC[C@@H](C(C)C)[C@@]2(O)C1	13381686	AHNGXHRYFGQWSL-XGUBFFRZSA-N	238.371	2.891	30	1	BFEF	in-man
CC(=N)C1=C(O)C[C@@H](c2ccccc2)CC1=O	102601337	MYHVRESOWUTJHQ-LLVKDONJSA-N	229.279	2.985	30	1	BFEF	
N#Cc1cccc(C#N)c1-c1nc2ncccc2o1	169316006	ASNYJSJTVOMRTO-UHFFFAOYSA-N	246.229	2.633	30	1	BFEF	
COc1ccc(C=O)cc1C(=O)C=C(C)C	197014445	PVTAYIFLKAIHGG-UHFFFAOYSA-N	218.252	2.657	30	1	BFEF	
C=C1CCC[C@]2(C)C[C@@H]3NC(=O)C(C)=C3C[C@@H]12	238766139	ZAIITMOYCDDKAX-KCQAQPDRSA-N	231.339	2.958	30	1	BFEF	
CC#C[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12	963098586	INVUQUAMLSRZRP-UKRRQHHQSA-N	229.298	2.911	30	1	BFEF	
C=C(C)[C@@H]1[C@@H]2OC(=O)C(=C)[C@H]2CC[C@@]1(C)CC=O	2356480822	SXEOWRCPPMKYMP-BHPKHCPMSA-N	248.322	2.666	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@@H](O)CCC2=C[C@H]1OC2=O	2356727912	XJUHTEFWFCFCBI-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C(C)C)C[C@H](O)[C@H]2C	2356775848	OWUULLGACRJNPQ-OSFYFWSMSA-N	236.355	2.955	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)[C@H]2[C@H]1CC[C@@H](O)C2(C)C	36373636	BQBQOPFBRCPZOA-RQJABVFESA-N	236.355	2.667	30	1	BFEF	
Oc1[nH]ncc1/C=N/c1ccccc1Cl	101886381	KDRIJLFIMAMGJC-LFYBBSHMSA-N	221.647	2.519	30	1	BFEF	
CC1=C2CC[C@@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O	238765413	HPOGLDHHCCWZQO-DZGBDDFRSA-N	234.339	2.711	30	1	BFEF	
C=CCOc1cc(F)c(F)cc1[C@H]1C[C@H]1CN	653709059	RNMADLUWJVACLJ-IUCAKERBSA-N	239.265	2.592	30	1	BFEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2CC=C(C)CCC1=O	2356461068	USQSHXAIPZHJMS-TZMCWYRMSA-N	246.306	2.730	30	1	BFEF	
CC(C)/C=C1\CC[C@@H](CN2CCCC2)C1=O	1625814	PDWAHNOHUMUMNV-SRXBQZRASA-N	221.344	2.644	30	1	BFEF	
C=C(C)[C@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1	15265117	RQHOQQOEZPFYTD-VYDRJRHOSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]12	64633481	FRDLPOYYWWRSPZ-SPNPJVNDSA-N	248.322	2.522	30	1	BFEF	in-vitro
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC(=O)[C@@H]12	238767829	UHGPVULWHVSKDS-RPCLJMOQSA-N	246.306	2.730	30	1	BFEF	
C#CCC1(c2nc3ncc[nH]c-3n2)CCCCC1	586878014	ADSXIYBINWTTMC-UHFFFAOYSA-N	240.310	2.530	30	1	BFEF	
C=C1C[C@@]23C[C@@]4(C[C@H]2C1(C)C)OCOC4=CC3=O	100657801	FOMFEJLVTGJESU-COLVAYQJSA-N	246.306	2.579	30	1	BFEF	
C#Cc1cccc(-c2nc3c(C)ccnc3[nH]2)c1	586881055	RVXXPWOMMOSIJP-UHFFFAOYSA-N	233.274	2.915	30	1	BFEF	
CC(C)(C)NC=CC(=O)c1ccccc1	2356310801	MFDFLJKVRTWQKJ-UHFFFAOYSA-N	203.285	2.771	30	1	BFEF	
O=C1C=CC(=C(S)N2CCCCCC2)C=C1	100584122	CTECMDBBDFDPRR-UHFFFAOYSA-N	235.352	2.699	30	3	BFEF	
CC(C)=Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O	40846725	WHSLILRUBACXAI-UHFFFAOYSA-N	244.294	2.559	30	1	BFEF	
COCC[C@H](C#N)c1ccc(Cl)cc1	95872400	MCYSDIKWZUXELK-SNVBAGLBSA-N	209.676	2.984	30	1	BFEF	
CC#C[C@H]1c2ccc(F)cc2C[C@H]2CCCN21	963098584	INVUQUAMLSRZRP-HIFRSBDPSA-N	229.298	2.911	30	1	BFEF	
C#CC#CCCCCC=CC(=O)NC[C@@H](C)CC	2356516696	GVXYCOGZGQWTFZ-HNNXBMFYSA-N	245.366	2.902	30	1	BFEF	
C=C1C[C@]2(OC1=O)[C@H]1CC[C@H](C1)C2(C)C	25983300	RMHOLYVZMZEYFM-NRUUGDAUSA-N	206.285	2.684	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(=O)[C@@H]2C1	86048937	STRWNEDWAIXKSI-UHIISALHSA-N	236.311	2.803	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(CCO)cc2[nH]1	587954076	BAKORSYKQZQBSL-UHFFFAOYSA-N	230.311	2.561	30	1	BFEF	
CCCC[C@H]1C(=O)C(C)=C(C)[C@]12CCC(=O)O2	2356410642	QJDOLYBYQQTQAW-SMDDNHRTSA-N	236.311	2.788	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@]2(O)[C@H](C)CC[C@H]12	86007187	CKDRPCYJCDMPFO-HFAKWTLXSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
C/N=C(/S)N=Nc1c(O)[nH]c2ccccc12	299813221	LFMQSJKXWOAPPJ-UHFFFAOYSA-N	234.284	2.873	30	1	BFEF	
C[C@@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)CC[C@@H]12	1857631821	NJMDYVPPJYGZKV-FCIDVOKBSA-N	234.339	2.709	30	1	BFEF	
C=C(C)[C@@H](O)/C=C/c1ccc(OC)cc1	7992458	OJNLKIJZNKOQNU-PPGNKHEKSA-N	204.269	2.645	30	1	BFEF	
O=C1CCCC(O)=C1C(=O)CCc1ccccc1	238777143	XWEVHMSPHBTKNY-UHFFFAOYSA-N	244.290	2.753	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CCC[C@]23O[C@@H]3[C@@H]1O	2356463751	LDSBUIQUJBCVDB-RBTXIFOQSA-N	236.355	2.907	30	1	BFEF	
N#Cc1ccc(NC(=S)c2ccccn2)cc1	11406	RCIIJJKLVBXNFE-UHFFFAOYSA-N	239.303	2.741	30	1	BFEF	
C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)[C@@H](O)C=C[C@H]2O	29041920	SQXTYAWGCAPKAP-JONQDZQNSA-N	246.350	2.753	30	1	BFEF	
C=C[C@H](C)[C@H]1OC(=O)c2cc(OC)cc(OC)c21	45194534	REDMJMNSWHJJAD-ISVAXAHUSA-N	248.278	2.737	30	1	BFEF	
CCC=CC=C[C@]1(C)OC(C[C@H](C)O)=CC1=O	2356420259	UPZFQAPMUIHLPL-FZMZJTMJSA-N	236.311	2.522	30	1	BFEF	
COc1cc(C=NO)nc(-c2ccccc2)c1	2356586221	PXFUULIZLQXHKZ-UHFFFAOYSA-N	228.251	2.565	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@@](C)(O)[C@H]2C1	2356661970	WTZIEQHAEMEBAZ-BTFPBAQTSA-N	238.371	2.891	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C1)[C@@](O)(C(C)C)CC[C@]2(C)O	2356760667	CINDRKBXFXDHMX-QPSCCSFWSA-N	238.371	2.891	30	1	BFEF	
N#Cc1cccc(-c2cn(-c3cccnc3)cn2)c1	103224477	LRRYAFWKISOLKQ-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C#C/C=C\C[C@@H](O)[C@H](O)C/C=C\CCCCC	238746186	SJGLRUGQQJDJDC-TZMYRKPTSA-N	236.355	2.814	30	1	BFEF	
C=CC(C)(C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587955913	WMOUJOPADGPSHZ-UHFFFAOYSA-N	231.255	2.935	30	1	BFEF	
CC(C)=CCOc1ccc(C(=O)C=NO)cc1	2356553535	DIKOBVULVNJCCO-UHFFFAOYSA-N	233.267	2.674	30	1	BFEF	
O=C1C=CC(O)(c2cc3ccccc3s2)C=C1	6583996	TXEIZQHZDIXJLD-UHFFFAOYSA-N	242.299	2.784	30	1	BFEF	
C=C(C)C[N+](C)(C)c1ccccc1OC	13586875	JKLVNYTUYUZKBJ-UHFFFAOYSA-N	206.309	2.838	30	1	BFEF	
Oc1ccc(/N=C/c2cc(F)ccc2O)cc1	64485729	DMNWPRBTFLCRKO-OVCLIPMQSA-N	231.226	2.988	30	1	BFEF	
N#Cc1ccc2c(C(=O)[C@H]3CCCO3)coc2c1	587278591	SJRQHLLZCFDDBD-GFCCVEGCSA-N	241.246	2.666	30	1	BFEF	
C=C1CC[C@@H]2CC(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12	2356480220	UJGMDAQQYTWITM-XWUBHJNHSA-N	218.296	2.851	30	1	BFEF	
CCC1=CC(=O)[C@]2(C)[C@H](O)CC(C)=CC[C@H]12	2356795130	IIQOUDJDCRTCJY-BZPMIXESSA-N	220.312	2.629	30	1	BFEF	
CC1=CCCC[C@H]1[C@H]1C=CC(=O)[C@H](C)O1	6037223	JJHADUXKXOHJIL-DMDPSCGWSA-N	206.285	2.645	30	1	BFEF	
CC(=O)/C=C/[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C	212079189	FEQPLOLFLKUQNO-YTUWLGEWSA-N	210.317	2.565	30	1	BFEF	
CN(C)c1ccc2c(c1)C(=NO)c1ccccc1-2	254019841	ZLZAYJVZMQRCQQ-UHFFFAOYSA-N	238.290	2.960	30	3	BFEF	
CC(=O)C=C[C@]1(C)[C@@H](C)C=CC(=O)[C@H]1C	2356811923	BRIFLTZNTKNQAE-UFGOTCBOSA-N	206.285	2.549	30	1	BFEF	
CCCCCCCC#CC#C[C@@H](O)CC(C)=O	44405194	CWRGIPMXILDBMM-OAHLLOKOSA-N	234.339	2.694	30	1	BFEF	
CC(=O)C1=C[C@]2(C)C(=CC(=O)C[C@H]2C)CC1	238784840	SQIKBHVDPFIEBX-OTYXRUKQSA-N	218.296	2.837	30	1	BFEF	
C#Cc1cccc(-c2nc3cc(OC)ncc3[nH]2)c1	586879577	HJSAXXFFGZTEMA-UHFFFAOYSA-N	249.273	2.615	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC=C[C@@H](C)CC[C@H]12	2356702444	DIGMUZBWXIDLLH-DYKVYRIISA-N	248.322	2.618	30	1	BFEF	
CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CO)C[C@@H]12	2356796427	NFJODOYPYNNEFO-JURCDPSOSA-N	236.355	2.957	30	1	BFEF	
CO/N=C1/C=C(C#Cc2cccnc2)CCC1	49087993	ZOWMEXGIFNSYJO-JQIJEIRASA-N	226.279	2.546	30	1	BFEF	
CCCCC[C@H]1O[C@@H]1/C=C/C(=O)NCC(C)C	95912392	WBDSQKLBFAMPBP-RYYBZQDPSA-N	239.359	2.663	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@H](C)N(O)c1cccc(CC)n1	73170164	RYGKPJOVKPFBCO-JTQLQIEISA-N	206.289	2.804	30	1	BFEF	
CC1(C)CC(O)=C/C(=N\[C@@H]2CCC[C@@H](O)C2)C1	103341446	NVAPZHNEFJMOAG-ZLYACAEMSA-N	237.343	2.993	30	1	BFEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)[C@]1(C)O[C@@H]12	2356707143	ZXSSUMLXDZDERL-DXLKZPDWSA-N	208.301	2.559	30	1	BFEF	
C[C@@H]1CC(=O)C=C2[C@@H]3O[C@@H]3[C@@H]3[C@H](C3(C)C)[C@]21C	2356726440	VWHKRJDIXZCEGF-CIOXHVRTSA-N	232.323	2.581	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC[C@@H](C)C(C=CC(C)=O)=C[C@H]12	2356743020	UXQSNQPHEOKTFP-OWYVNGRQSA-N	246.306	2.586	30	1	BFEF	
O=C1C=CN2c3ccc(Cl)cc3CC[C@@H]2C1	11689020	MIDWATCAIIMLGJ-LLVKDONJSA-N	233.698	2.948	30	1	BFEF	
CCCCCCC[C@](O)(C(N)=O)c1ccccc1	34804574	FXKCDILPUXRDAT-OAHLLOKOSA-N	249.354	2.720	30	1	BFEF	in-vivo
C=C1[C@@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H]1CC[C@H]2C(C)=O	85887571	JNIVOKDEGVTPPC-CAEXGNQWSA-N	236.355	2.811	30	1	BFEF	in-man
C#C/C=C/C[C@@H](O)[C@H](O)C/C=C\CCCCC	238734738	SJGLRUGQQJDJDC-QPMCPREZSA-N	236.355	2.814	30	1	BFEF	
C=C(CN(C)C)c1nc2ccc(CC)cc2[nH]1	587190659	MILGWCREBRMFDM-UHFFFAOYSA-N	229.327	2.700	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(=O)O[C@@H]1[C@@H]32	2356663480	HTFVHPREQYPFTB-URYVQPGZSA-N	206.285	2.540	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CO	2356738447	INQBCRWRVGGZER-XPCVCDNBSA-N	238.371	2.748	30	1	BFEF	
C=CC(C)(C)c1nc2cc3c(cc2[nH]1)OCO3	587955933	WTLHKVKPLLMFOT-UHFFFAOYSA-N	230.267	2.755	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C=C(C(=O)O)C(=O)C[C@H]12	14493182	QBZZOUVSXBBDKP-RISCZKNCSA-N	236.311	2.803	30	1	BFEF	biogenic
CC(=O)C=CC1=C(C)[C@@H](O)CCC1(C)C	2356413863	LICNQDPDQQOXCU-LBPRGKRZSA-N	208.301	2.629	30	1	BFEF	
C=C[C@@H]1CC(C)(C)CC1=C1CO[C@H]2OC(=O)C[C@H]12	2356586840	PNOOHEYPHBCQQK-RULNRJAQSA-N	248.322	2.825	30	1	BFEF	
CCCCCCC[C@@](O)(C(N)=O)c1ccccc1	34804577	FXKCDILPUXRDAT-HNNXBMFYSA-N	249.354	2.720	30	1	BFEF	in-vivo
C=C1CCC[C@@]2(C)[C@@H](O)C[C@H](C(C)(C)O)C[C@H]12	38351503	HBLPLOOINDMPIE-GUIRCDHDSA-N	238.371	2.891	30	1	BFEF	
CC1=CC(=O)c2c(cc(O)c(O)c2C)C1(C)C	95098976	QLIFNOZKBHRYRO-UHFFFAOYSA-N	232.279	2.826	30	1	BFEF	biogenic,in-vitro
C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@@H]12	100783340	JNIVOKDEGVTPPC-QRTUWBSPSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
C=C1CCC[C@@]2(C)CC=C(C(C)(C)O)C[C@@]12O	2356791149	GLEXJZIATJHDBE-LSDHHAIUSA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)CC(=O)C(=C)[C@@H]2C1	14452353	TVWICRWVMLENMA-DHMWGJHJSA-N	234.339	2.875	30	1	BFEF	biogenic
C=C(CO)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C	14714055	NGHJSKWBHDRUJT-UMVBOHGHSA-N	234.339	2.877	30	1	BFEF	biogenic
C=C1C(=O)O[C@H](C)C[C@@H]1c1ccc(OC)cc1	45259417	VAIJGSKOZOHYQQ-RNCFNFMXSA-N	232.279	2.670	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc2c(c1)CC[C@@H]2O	45302412	YJOXGGIBRYUHOB-HNNXBMFYSA-N	238.290	2.543	30	1	BFEF	
C[C@@]12CC3=C(C[C@H]1[C@]1(C)C[C@@H]1C2)C(=O)C=CC3=O	49784736	PMOALYDYEGEJOE-LDYRWJSCSA-N	242.318	2.837	30	1	BFEF	
O=C1CCC(=O)C1=C/C=C/c1ccccc1	169322430	AUFNOZGOXRYZAG-QPJJXVBHSA-N	212.248	2.558	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)C(=CC(=O)C[C@@H]2C)CC1	2356466787	SQIKBHVDPFIEBX-LKFCYVNXSA-N	218.296	2.837	30	1	BFEF	
C=CCC(C)(C)c1nc2cc(F)cnc2[nH]1	587954335	PGKSJHHWOLPNDT-UHFFFAOYSA-N	219.263	2.951	30	1	BFEF	
CC=CC(=O)C1=C(C)C(=O)CCC1(C)C	2356333598	UQQQQVCDQHWDNJ-UHFFFAOYSA-N	206.285	2.837	30	1	BFEF	
CC[C@H](C)C(=O)OC[C@H]1CCCC[C@@H]1C=O	29570137	FFZLWVPCNBASGT-QJPTWQEYSA-N	226.316	2.581	30	1	BFEF	
C=C[C@H](CCC)OCN1C=CN(C)/C1=C\N=O	221052126	ACQLIUULVWVTAM-LWMMSDEHSA-N	237.303	2.599	30	1	BFEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2[C@@H]2[C@@H](CC1)[C@]2(C)C(=O)O	14443107	ZLDWHGMNNJQVOS-UZXQKNFXSA-N	248.322	2.659	30	1	BFEF	biogenic
C=C(C)[C@@H]1CCC(C)=C[C@H]1CC1=C[C@@H](O)OC1=O	14490456	VLAFIXDQHKFILT-UBHSHLNASA-N	248.322	2.727	30	1	BFEF	biogenic
C#CC#CCCCC/C=C/C(=O)NC[C@@H](C)CC	14825646	GVXYCOGZGQWTFZ-LHNRBYRGSA-N	245.366	2.902	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(CO)C(=O)C[C@H]12	85553769	GFIMKBMHXOTRJW-MGPQQGTHSA-N	234.339	2.733	30	1	BFEF	biogenic,in-vitro
CN1CCC/C1=N/CCc1c[nH]c2ccccc12	100827913	SEBRQBWVUKIRCU-NXVVXOECSA-N	241.338	2.835	30	1	BFEF	
CC1(C)CC(O)=C/C(=N\[C@H]2CCC[C@H](O)C2)C1	103341444	NVAPZHNEFJMOAG-GIMAWGEXSA-N	237.343	2.993	30	1	BFEF	
C#CCN1c2cccnc2Sc2cccnc21	1857630513	OSLOZHHWCBNCGC-UHFFFAOYSA-N	239.303	2.713	30	1	BFEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CO	2356510398	XNIDYKVHDSECQN-BPLDGKMQSA-N	236.355	2.668	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)c2cccc3c2[C@H]1OC3=O	2356682356	SKINJSOWAIHVEO-GWCFXTLKSA-N	228.247	2.677	30	1	BFEF	
C=CCCC[C@@]1(C)SC(=O)[C@@H](C)C1=O	37890918	JPUQUYACRCHTNA-GZMMTYOYSA-N	212.314	2.580	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\C[C@@H]12	85692146	ACDBVOJKXAGTJM-INTIPTIXSA-N	248.322	2.762	30	1	BFEF	in-man
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CC/C(C)=C\C[C@@H]12	257374195	ACDBVOJKXAGTJM-JUBWBADXSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=C1CC[C@@H](O)C(=C)CC=CC(C)(C)C[C@@H]1O	2356550199	LWOKOFIEKUJQMC-KGLIPLIRSA-N	236.355	2.977	30	1	BFEF	
CCC=CC#CC=CC#CCCCC(=O)O	2356607366	IHXAUHSVYVDJQO-UHFFFAOYSA-N	216.280	2.771	30	1	BFEF	
CCCCCCC[C@H](O)[C@@H]1OC(=O)C=C1C	2356807481	XULMCPJKMRLAQN-WCQYABFASA-N	226.316	2.580	30	1	BFEF	
C=CCNc1oc(C2CCCC2)nc1C#N	36380721	ZODKOHJNVBBFNH-UHFFFAOYSA-N	217.272	2.802	30	3	BFEF	
COC1=Cc2c(O)ccc3cccc(c23)C1=O	13339637	WUXLICACQFJZDM-UHFFFAOYSA-N	226.231	2.729	30	1	BFEF	biogenic
C=CCN[C@H]1CCc2ccc(O)cc2C1(C)C	13583911	VCIVOFCLVJZQQG-AWEZNQCLSA-N	231.339	2.760	30	1	BFEF	
CC#CC#C/C=C/C(=O)CCCCCC(C)=O	14502395	SGWSWWDZLXRNSE-FMIVXFBMSA-N	230.307	2.678	30	1	BFEF	
O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O	40935964	ZDSSMGFPICRDHW-VIZOYTHASA-N	247.225	2.712	30	1	BFEF	in-vitro
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](O)C[C@@H](O)C[C@H]2C	103276278	ZFLAQNRXNIGIQD-DGTMBMJNSA-N	224.344	2.501	30	1	BFEF	
C=C1CCC(=O)[C@H]2C[C@H]3OC(=O)C(C)=C3C[C@]12C	238733064	ACJFMILVVPRTRP-UXIGCNINSA-N	246.306	2.564	30	1	BFEF	
C=C1CC[C@H]2O[C@@H]2[C@H](O)C[C@@H]2[C@@H]1CC2(C)C	238771179	PDHIVSXPZUBJAT-SYLRKERUSA-N	222.328	2.517	30	1	BFEF	
C=C(C)[C@H]1Cc2cc(C=CC(=O)OC)ccc2O1	2356664835	KBPRJGIRBGYADS-CQSZACIVSA-N	244.290	2.752	30	1	BFEF	
N#Cc1cccc(-n2ccc(-c3ccccn3)n2)c1	13582319	FUXJRPCONXOULZ-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	in-vivo
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C/CC[C@]1(C)O[C@H]21	100299811	KTEXNACQROZXEV-JOHWZMAUSA-N	248.322	2.762	30	1	BFEF	
C=C1CCC[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@]12O	14452505	GCSWZEMBYQPKIG-HUUCEWRRSA-N	246.306	2.625	30	1	BFEF	biogenic
C=C1CC[C@@]2(C(C)C)O[C@H]2[C@@H]2[C@@H]1CC[C@]2(C)O	26832508	DHOMMAYDBREASS-QTVXIADOSA-N	236.355	2.907	30	1	BFEF	biogenic,in-vitro
Cc1cc2c(C#Cc3cccnc3)nc(C)cn2c1	29125488	RBUNLEWRPDSPMK-UHFFFAOYSA-N	247.301	2.746	30	1	BFEF	
C=C[C@@H]1C[C@@H]2C(=C)C(=O)O[C@H]2C[C@]1(C)C=C	2356586920	RXMAWDYJBSHDBY-NMKXLXIOSA-N	218.296	2.873	30	1	BFEF	
CC1(C)C[C@H]2C[C@@]2(C)C2=CC(=O)[C@@](C)(O)[C@@H]2C1	14442561	RQZGCZIEUZCSMD-PVRXDPTQSA-N	234.339	2.709	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(C)[C@@H](O)C[C@@H]2[C@@H]1CC2(C)C	34082175	FWFSLBQGEMBSLF-ZHZXCYKASA-N	236.355	2.907	30	1	BFEF	
FC(F)(F)c1cccc(C#Cc2cncnc2)c1	40827663	PWWAAXCSULLLOB-UHFFFAOYSA-N	248.207	2.895	30	1	BFEF	
N#Cc1cc(-c2nc3ccccc3[nH]2)ccc1N	587248586	BNSIWSYDLDUARZ-UHFFFAOYSA-N	234.262	2.684	30	1	BFEF	
C(#Cc1cccs1)C=C[C@H]1CC=CO1	2356459668	VOICSOPBVQAZKS-NSHDSACASA-N	202.278	2.958	30	1	BFEF	
CC1=C2C=C([C@H](C)CO)CC[C@@H](C)[C@@H]2CC1=O	2356753425	WBGVSMJTALQZER-BREBYQMCSA-N	234.339	2.877	30	1	BFEF	
Cc1coc2c1C[C@@]1(C)C(=CC(=O)C[C@@H]1C)C2=O	15221284	RQQZTSDDGPRUER-BJOHPYRUSA-N	244.290	2.868	30	1	BFEF	biogenic
C[C@@H]1C[C@@H]2O[C@@]23C(C)(C)CC=C[C@]3(C)O1	85700596	WPEIOHUPCRPKNT-RSLMWUCJSA-N	208.301	2.678	30	1	BFEF	
C=C1C[C@@H](O)/C=C(\C)C/C=C/C(C)(C)C[C@@H]1O	238756609	SOTOMHKZAYNRRQ-ULBNJILZSA-N	236.355	2.977	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)CC[C@H]12	238761367	CSWGBLVUKVWCOS-QOGPPOORSA-N	248.322	2.523	30	1	BFEF	
Cc1cccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12	587249115	IXZMCNYWPOUTEW-UHFFFAOYSA-N	248.289	2.992	30	1	BFEF	
C[C@H](C#N)c1cccc(-c2nc3ncc[nH]c-3n2)c1	587187851	LXJNNJHIUKQVAI-SECBINFHSA-N	249.277	2.599	30	1	BFEF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CCC#N	587647157	SHSJLLSJKJZPRQ-UHFFFAOYSA-N	229.239	2.841	30	1	BFEF	
N#Cc1ccc2nc(C(F)(F)F)cc(N)c2c1	957628804	USOGNRRQUALPCO-UHFFFAOYSA-N	237.184	2.707	30	1	BFEF	
C=CCn1ncc2c(SCC3CC3)ncnc21	28894838	GCYGPRCDGPUAKY-UHFFFAOYSA-N	246.339	2.514	30	1	BFEF	
C#CCN[C@H](CC)Cc1ccc(SC)cc1	48998367	LQQBIFPYEKWTOI-CYBMUJFWSA-N	233.380	2.952	30	1	BFEF	in-vivo
C/C=C/C#CC#C/C=C\C=C\[C@H](O)CCC	223749139	ZUECWYDJLXPMNJ-LMBXNIHKSA-N	214.308	2.843	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(OC)c(OC)cc2O1	225340385	DZWVGWIVGSAXKU-JTQLQIEISA-N	220.268	2.583	30	1	BFEF	
CC(C)[C@]1(O)CC[C@@]2(C)O[C@H]2[C@H]2[C@H](C)CC[C@H]21	238771553	DWLXWYHSRSVUSR-PEZGRIKUSA-N	238.371	2.987	30	1	BFEF	
C=C1CCC=C[C@H](C)C(=O)[C@@]2(O)[C@H]1CC2(C)C	2356468543	HHZXYLJYXOHNNF-HUBLWGQQSA-N	234.339	2.875	30	1	BFEF	
CC(=O)CC[C@@H](C=CC(=O)CCCO)C(C)C	2356774660	ASCLICZKBLRYKI-ZDUSSCGKSA-N	240.343	2.526	30	1	BFEF	
CC1=C[C@@H]2C[C@@]34OC(=O)C[C@@]3(O4)C(C)(C)[C@@H]2CC1	15160536	CGBNIHVFQQVBKM-FKGLVLAHSA-N	248.322	2.801	30	1	BFEF	
CC1(C)CC(=O)C(/C=N/c2ccncc2)=C(O)C1	101900205	QVEFXCXSVNLAOA-CXUHLZMHSA-N	244.294	2.985	30	1	BFEF	
C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1CCCC1=O	1772603843	WSXFFZXIIGGNGS-QMTHXVAHSA-N	242.274	2.615	30	1	BFEF	
Cc1cc(-c2ccc(C#N)cc2)n2ncnc2c1	1772606546	OAEPDIOJHOTRRM-UHFFFAOYSA-N	234.262	2.576	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC[C@@H](C)C(C=CC(C)=O)=C[C@@H]12	2356743018	UXQSNQPHEOKTFP-BIGNPOOSSA-N	246.306	2.586	30	1	BFEF	
N#CCCC(=O)N1CC=C(c2ccccc2)CC1	26740424	STWYAXYMFGKDED-UHFFFAOYSA-N	240.306	2.606	30	1	BFEF	
Cc1cccc2c1[nH]c(=O)c1ccc(C#N)cc12	28645708	HEIQYCUVUQDHRX-UHFFFAOYSA-N	234.258	2.861	30	1	BFEF	
C=CCC(C)(C)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587954215	IVEGYQKXNRPXQJ-UHFFFAOYSA-N	246.270	2.720	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@@H]2C	14714045	JPVDGXUSNAEUIC-YWPYICTPSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
C=C(C(=O)O)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@@]2(C)C1	86036216	CPDBOUQRDMUUIN-XDMRBOTDSA-N	248.322	2.969	30	1	BFEF	biogenic
CC#Cc1ccc(/C=C/[C@@H]2OCCC[C@H]2O)s1	238765678	ZFNYLDYKZYWJJE-VRZZLATASA-N	248.347	2.673	30	1	BFEF	
CC=CC(=O)O[C@@H]1C(=O)C(C)=CC[C@@H]1C(C)C	2356395523	QZSAECVXXTUOMH-RISCZKNCSA-N	236.311	2.666	30	1	BFEF	
N#Cc1ccc2[nH]cc(CC[C@H]3CCCN3)c2c1	45358465	FJVSFQXAHAIMBQ-CYBMUJFWSA-N	239.322	2.724	30	1	BFEF	
CC(=O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1	238777867	QCJDBRHVNBUTLZ-NURSFMCSSA-N	220.312	2.917	30	1	BFEF	
C=C1CC=CC(C)(C)C[C@@H](O)C(=C)CC[C@H]1O	2356550207	LWOKOFIEKUJQMC-ZIAGYGMSSA-N	236.355	2.977	30	1	BFEF	
C=C1CC[C@H]2[C@@](O)(C1)C(C(C)C)=CC[C@@]2(C)O	2356755790	USTNWHUHFGWSGY-RBSFLKMASA-N	236.355	2.811	30	1	BFEF	
CC[C@@](C)(O)c1[nH]c2ccc(C#N)cc2c1C	15935746	ODFOKSDQFUFSPT-CQSZACIVSA-N	228.295	2.966	30	3	BFEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC	13305460	PHYSEYYYFQMJGP-ZIAGYGMSSA-N	248.278	2.619	30	1	BFEF	biogenic
CC1=C2[C@H](O)[C@H](C(C)C)CC[C@]2(C)C=CC1=O	14452361	CCZQRKXKKUWSJV-NILFDRSVSA-N	234.339	2.875	30	1	BFEF	biogenic
N[C@H](CS)Cc1ccc2ccccc2c1	28255030	YHCSJJIYVVUERF-ZDUSSCGKSA-N	217.337	2.639	30	1	BFEF	
CC1(C)CC(=O)C=C(c2ccccc2F)C1=O	61924447	VEJWCVGIQZNRHC-UHFFFAOYSA-N	232.254	2.777	30	3	BFEF	
C=C1C(=O)C[C@H]2[C@@H]3CC[C@H](CO)[C@]12CC3(C)C	238749359	IPNFIJZLKRHDGH-YXMPFFBPSA-N	234.339	2.566	30	1	BFEF	
CC1=CC(=O)C2=C(C)CC[C@H](C(C)C)[C@H]2[C@H]1O	2356619968	ACBFYIBCRVWZCU-DFBGVHRSSA-N	234.339	2.875	30	1	BFEF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]2CC1=O	14918487	XZKNRQNOZWYUMT-XPCVCDNBSA-N	236.355	2.955	30	1	BFEF	
C#C/C=C/C[C@@H](O)[C@H](O)C/C=C\C/C=C\CC	238771858	IAEFGPNTEIJHNJ-CMLHAZFLSA-N	234.339	2.590	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@H](O)[C@@H]12	238783238	PDEJECFRCJOMEN-RDUBSVMPSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C/C=C(/C)CC[C@@H]12	14619445	WBBCIKNHTYTDRA-YVXNYBHDSA-N	248.322	2.810	30	1	BFEF	
C1=C[C@@]2(CO[C@@H]1CC1=CCCCC1)CO2	27429259	BZBMWCMMBLYZMY-QWHCGFSZSA-N	206.285	2.601	30	1	BFEF	
CC(C)C1=C[C@H](O)[C@@]2(C)CCC[C@@H](C)[C@@]23O[C@@H]13	238757267	PWTLWGICDMCRKE-NZNQWUEYSA-N	236.355	2.907	30	1	BFEF	
C=CCc1cccc2nc([C@H]3CCOC3)[nH]c12	586910747	AKOXFBFZWAIHMB-NSHDSACASA-N	228.295	2.795	30	1	BFEF	
C=CCC(C)(C)c1nc2ccc(CCO)cc2[nH]1	587954541	ZKLPIKYUPZXAAF-UHFFFAOYSA-N	244.338	2.951	30	1	BFEF	
CCCCCC(=O)C#Cc1ccc(O)c(OC)c1	1911584446	UBZJGDTULRAEEA-UHFFFAOYSA-N	246.306	2.902	30	1	BFEF	
CC=CC=CC(=O)c1cc(C=O)c(O)cc1OC	2356457930	FFGFTJPOWYYEIA-UHFFFAOYSA-N	246.262	2.528	30	1	BFEF	
C=C(C(=O)O)[C@H]1C[C@H](CCCCCC)OC1=O	2356711714	RHVCCGGUZCFSLF-WDEREUQCSA-N	240.299	2.529	30	1	BFEF	
C=CCN[C@H](C)Cn1c(=S)[nH]c2ccccc21	27635260	HTWVWRWVRRXQFS-SNVBAGLBSA-N	247.367	2.863	30	1	BFEF	
CC(=O)[C@H]1C(=O)C=C(C)C[C@H]1c1ccccc1	39255059	QMNALYFTKWXCPD-DZGCQCFKSA-N	228.291	2.895	30	1	BFEF	
CCCCCCC[C@H](O)C[C@H]1CCC(=O)O1	85966557	YVBBRRDESNXXTK-NWDGAFQWSA-N	228.332	2.804	30	1	BFEF	
CC#Cc1nc2cc(Cl)c(Cl)nc2[nH]1	587952756	AZLQGRLBHJKBSW-UHFFFAOYSA-N	226.066	2.636	30	1	BFEF	
CC(=O)C=Cc1cncc2c1CC[C@@H]2C	2356423915	GFEIYWSBRLRYJI-VIFPVBQESA-N	201.269	2.734	30	1	BFEF	
C[C@H]1CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1	45348162	ILDDATJAXDSFJI-SECBINFHSA-N	246.266	2.890	30	1	BFEF	
C[C@H]1C(=O)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	85851672	MSSWKGZMPUXALD-MCYUEQNJSA-N	236.355	2.955	30	1	BFEF	in-man
C=CCC(C)(C)c1nc2ccc(C(=N)N)cc2[nH]1	587954115	DBBRYNRVSYRSBQ-UHFFFAOYSA-N	242.326	2.701	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(C)cc2[nH]1	587258008	SXBDKISTVZMCQJ-CYBMUJFWSA-N	215.300	2.621	30	1	BFEF	
CC1=C[C@H]2OC(=O)C(C)=C2C(=O)CC(C)=CCC1	2356633080	OQNQRVJAHDEKHV-CYBMUJFWSA-N	246.306	2.874	30	1	BFEF	
CC(=O)OC1=CCC[C@H]2CC(C(C)=O)=C[C@@]12C	2356659679	OATRFOOJZKLEPG-GXTWGEPZSA-N	234.295	2.769	30	1	BFEF	
C=CC(C)=CCC=C(C)[C@@H]1C(=O)C=C(C)[C@@H]1O	2356808663	ZAYDNYGIHXQFGX-CABCVRRESA-N	232.323	2.961	30	1	BFEF	
O=C1/C(=C/c2cccnn2)CCc2ccccc21	13746672	QPJAJZLWZJXVSQ-ZRDIBKRKSA-N	236.274	2.689	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1	14619298	CPDBOUQRDMUUIN-OSQNNJELSA-N	248.322	2.969	30	1	BFEF	biogenic
C=CCC=CCCCC[C@@H](O)[C@H](C)NC(C)=O	2356692323	RCCSAUXDBVOEJR-GXTWGEPZSA-N	239.359	2.565	30	1	BFEF	
CC(=O)CC[C@H](C=CC(=O)CCCO)C(C)C	2356774659	ASCLICZKBLRYKI-CYBMUJFWSA-N	240.343	2.526	30	1	BFEF	
CN(/C(=N\O)c1ccccc1)c1ccccc1	17191072	XQNPFLAAKWMIDR-PFONDFGASA-N	226.279	2.959	30	1	BFEF	
CC[C@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1	1857652695	BJNUJUWGHNPYJA-GFUIURDCSA-N	247.294	2.637	30	1	BFEF	
C[C@@H]1CC(C)(C)[C@H]2C=C(CCC=CC1=O)C(=O)O2	2356435376	XIYOBOOUEFQHEN-ZWNOBZJWSA-N	248.322	2.810	30	1	BFEF	
C=C[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]1(C)C=C	2356586919	RXMAWDYJBSHDBY-BYNQJWBRSA-N	218.296	2.873	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1	2356661972	WTZIEQHAEMEBAZ-XPABHHOTSA-N	238.371	2.891	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)CC(C)=CC[C@@H]12	2356760548	UHWFCSMSFIQLQN-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
COc1cccc([C@H](C#N)c2ccc(F)cc2)n1	95873030	MZHVXJPOKYLLCY-GFCCVEGCSA-N	242.253	2.885	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc(O)c2c1CCC2	1772622400	XIRFUFZRNKDKKD-UHFFFAOYSA-N	238.290	2.758	30	1	BFEF	
CC=CCCCCC1=C(C)C(=O)[C@H]2CCN[C@@H]2O1	2356412034	GANAFKWGNFNFRF-IUODEOHRSA-N	249.354	2.932	30	1	BFEF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H]([C@@]21C)[C@@]3(C)CO	2356512934	LIVASJQCBXDCNE-LQHIQZRBSA-N	234.339	2.566	30	1	BFEF	
CC1=C2C=C([C@H](C)CO)CC[C@H](C)[C@@H]2CC1=O	2356753426	WBGVSMJTALQZER-CWSCBRNRSA-N	234.339	2.877	30	1	BFEF	
CC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	59230685	FOAKNWSNLWCNHO-AQASXUMVSA-N	243.350	2.678	30	1	BFEF	
CC(C)[C@@H]1CC[C@@H]2C(=O)C=C(CO)CC[C@]21C	238784906	VQENMSMKAXJEAT-GUTXKFCHSA-N	236.355	2.957	30	1	BFEF	
CC1=C2C=C[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]2CCC1=O	253633790	NYVZYABSZXZXMK-VIRABCJISA-N	232.323	2.629	30	1	BFEF	
CC1=CCCC[C@@H]1[C@H]1C=CC(=O)[C@H](C)O1	27428001	JJHADUXKXOHJIL-GMXVVIOVSA-N	206.285	2.645	30	1	BFEF	
N#Cc1c2ccccc2c2nnc3ccccc3n12	34985703	UVKBHPFWXOQGKD-UHFFFAOYSA-N	244.257	2.907	30	1	BFEF	
CCCCCCCC(=O)CC(=O)SCCN	95626009	LGPPHMDEKCAPLE-UHFFFAOYSA-N	245.388	2.525	30	1	BFEF	in-man
C=C(CO)[C@@H]1CC[C@@H](C)[C@@]12CCC(C)=CC2=O	2356657093	USJISHADPLZERF-IPYPFGDCSA-N	234.339	2.877	30	1	BFEF	
CCOCCC/N=C1\Nc2ccccc2[C@@H](C)N1	29131090	MLXCPRDCCIFANA-LLVKDONJSA-N	247.342	2.545	30	1	BFEF	
CCNc1ncc(C#Cc2cccc(C)c2)cn1	40979290	UVNCBVKROSYYDO-UHFFFAOYSA-N	237.306	2.617	30	1	BFEF	
N#Cc1ccc2ccc3nc4ncccc4n3c2c1	72176291	PWTXLUJMDBZYHX-UHFFFAOYSA-N	244.257	2.907	30	1	BFEF	
C=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12	238781928	GCPDRNZIBLNTCH-ATGSNQNLSA-N	236.355	2.955	30	1	BFEF	
Cc1cc(-c2ccc(C#N)n2C)ccc1O	1772602684	SFJPUGWMYSECAM-UHFFFAOYSA-N	212.252	2.578	30	1	BFEF	
C=C1CCC=C(C)C(=O)[C@H](O)[C@H]2[C@@H]1CC2(C)C	2356384731	AXGJIHAKGFPXOX-YRGRVCCFSA-N	234.339	2.875	30	1	BFEF	
C(#Cc1cccs1)C=C[C@@H]1CC=CO1	2356459667	VOICSOPBVQAZKS-LLVKDONJSA-N	202.278	2.958	30	1	BFEF	
C[C@@H]1CCC=C2C(=O)C=C[C@H]([C@]3(C)CO3)[C@]21C	2356660443	MFELRXPRKQWSKK-RABLLNBGSA-N	232.323	2.893	30	1	BFEF	
N/C(=N\c1ccc(Cl)cc1)c1ccccc1N	5582957	CGJRUFXWBGNNJB-UHFFFAOYSA-N	245.713	2.959	30	1	BFEF	
CN(/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1	15919472	FBNFLHMGTZRYOE-LCYFTJDESA-N	245.238	2.658	30	1	BFEF	
Cc1cc(/C=C/C(=O)/C=C/c2cc(C)no2)on1	103248385	SUDIBDWMQPKBPT-GGWOSOGESA-N	244.250	2.575	30	1	BFEF	
O[C@H](c1ccccc1)[C@@H]1O[C@H]1c1ccccc1	196385852	XBZLYTRSFIMWRB-ILXRZTDVSA-N	226.275	2.860	30	1	BFEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)C2(C)C	2356437291	NBURJTWYUXMZMQ-RIGHZXNJSA-N	234.339	2.565	30	1	BFEF	
Cc1cn2cccc2c(C#Cc2cccc(O)c2)n1	29125768	WVKANQOVUXTWGO-UHFFFAOYSA-N	248.285	2.748	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@@H](O)CCC2=C[C@@H]1OC2=O	1857614781	XJUHTEFWFCFCBI-IHRRRGAJSA-N	248.322	2.522	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@@H](C)CCC[C@@H]2CC1=O	14493261	XNORMQKITMTNGH-PXWWUCIGSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
CC/C=C\C#CC(=O)c1ccc(/C=C\C(=O)O)o1	14884847	ZLZFXXJOALTVDA-YHOGECKDSA-N	244.246	2.530	30	1	BFEF	endogenous,in-man
CC1=C2CC[C@@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O	29474583	DCEFUYKVMXITER-RJZRQDKASA-N	234.339	2.853	30	1	BFEF	
O=C1COc2cc(C#Cc3ccccc3)ccc21	66080290	APIWERDIKNFDLK-UHFFFAOYSA-N	234.254	2.662	30	1	BFEF	
C=CCOc1ccc(F)c(F)c1[C@H]1C[C@@H]1CN	653713010	HBRLAZINEYPQJG-BDAKNGLRSA-N	239.265	2.592	30	1	BFEF	
C[C@]12CC[C@H](O)C[C@]1(S)CC=C1CC[C@H]12	27560955	CUUYETVQWIEUSK-UMSGYPCISA-N	224.369	2.946	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(C(=O)C=CC)=CC[C@H]12	2356490118	XIDRVJKNRDJWII-GAJTVXKRSA-N	246.306	2.586	30	1	BFEF	
CC(=N)C1=C(O)C[C@H](c2ccccc2)CC1=O	13058643	MYHVRESOWUTJHQ-NSHDSACASA-N	229.279	2.985	30	1	BFEF	
COc1cccc(/C(=N/O)NC2CCCCC2)c1	72101458	ZZLXKZPISLJSHK-UHFFFAOYSA-N	248.326	2.753	30	1	BFEF	
CC(=O)C1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@@]2(O)C1	14407221	SUWIUWGENXLECJ-KAOXEZKKSA-N	236.355	2.955	30	1	BFEF	biogenic
CC1=CCCC[C@H]1[C@H]1C=C[C@@]2(CO2)[C@H](C)O1	27430018	HKMFURKHQJMEMJ-REWJHTLYSA-N	220.312	2.845	30	1	BFEF	
CC1(C)OC(/C=C/c2ccc(C#N)cc2)=CC1=O	34463731	NMWRHECJRIEAQX-BQYQJAHWSA-N	239.274	2.833	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@H]2C[C@H](O)C[C@H](C)[C@]2(C)C1	100778631	MZPGODIAQREELD-WHPHWUKISA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
COc1cc(-c2ccccc2O)ccc1C#N	40828915	LZGNSWNEFCSNST-UHFFFAOYSA-N	225.247	2.939	30	1	BFEF	in-vivo
CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@]3(CO3)[C@H]2[C@H](O)C1	238737488	QDTYMXJKSUYKAQ-KJWHEZOQSA-N	236.355	2.765	30	1	BFEF	
CC#Cc1nc2ccc(Br)cc2[nH]1	587953816	SKKQWEDFTYRFJP-UHFFFAOYSA-N	235.084	2.697	30	1	BFEF	
Cc1ccc(C2=NO[C@@H](C#N)CC2)cc1C	40914178	AZIURFRVJKPFAP-GFCCVEGCSA-N	214.268	2.710	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@H](C)[C@H]2[C@@H]1O	198897272	RXAFLEDZEBYEQU-PEZGRIKUSA-N	238.371	2.747	30	1	BFEF	
N#Cc1nc(Cl)cc2nc(C3CCC3)[nH]c12	586883293	BBLGCSHNEWGPHG-UHFFFAOYSA-N	232.674	2.750	30	1	BFEF	
C=C(C)[C@@H]1CCC(=C)[C@]2(O)[C@@H](O)C[C@H](C)[C@@H]2C1	1857647220	UKDRYGKKGNIEPU-WCDYYPSBSA-N	236.355	2.667	30	1	BFEF	
COC(=O)C[C@H]1CCC(=O)C1=CCC(C)C	1857655585	IIQXOLUCHOCTII-SNVBAGLBSA-N	224.300	2.501	30	1	BFEF	
C=C1CCC[C@@]2(C)CC[C@H](C(=C)CO)[C@H](O)[C@H]12	1857753889	AFSSDWHTUPNMHT-QPSCCSFWSA-N	236.355	2.668	30	1	BFEF	
C=C1[C@H](O)CC=C(C)CC[C@@H](C(=C)C)C[C@H]1O	2356574045	LEEGKLLLSOAIHN-RBSFLKMASA-N	236.355	2.977	30	1	BFEF	
C[C@H]1C(=O)C=C2[C@@H]1CC(C)(C)C(=O)[C@@H]1C[C@]21C	13308842	JMDSVFSLIQKRFD-LIEMUPCESA-N	232.323	2.773	30	1	BFEF	
N#Cc1c(N2CCCCCC2)[nH]c2cccnc12	13490325	DXERLGMEXBZTLS-UHFFFAOYSA-N	240.310	2.815	30	1	BFEF	
C[C@H]1O[C@@H](CC2=CCCCC2)C=CC1=O	27317146	FWTRHQBBAJFHOA-ZYHUDNBSSA-N	206.285	2.790	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C\C[C@H]12	257374196	ACDBVOJKXAGTJM-VABVBIOPSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
Cc1cc2[nH]c(C#Cc3ccccc3)nc2c(C)n1	587953049	FHIODHJBSXFZOW-UHFFFAOYSA-N	247.301	2.975	30	1	BFEF	
CCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O	1772582312	CBCVZEKBSIPAJY-JTQLQIEISA-N	240.299	2.673	30	1	BFEF	
CC(NCC(C)C)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356709151	QFFGXFNSDYQHQI-GXFFZTMASA-N	221.344	2.751	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@@H](C)C[C@H](O)[C@@H]2C(C)C	85874199	ADNFCKCPNFGLCH-NZBPQXDJSA-N	236.355	2.955	30	1	BFEF	in-man
CC(=O)C1=C[C@]2(C)[C@H](CCC(=O)[C@@H]2C)C1	100772080	JJZRURWGJILXRH-KDDOJWQBSA-N	206.285	2.527	30	1	BFEF	endogenous,in-man
Cc1ccccc1C(=O)N(O)c1ccc(F)cn1	299832491	HFSQOJPQPWYDJX-UHFFFAOYSA-N	246.241	2.565	30	1	BFEF	
C=CC(C)(C)C(=O)C(=O)CC(=O)c1ccccc1	156225141	RRZLVXQLSXTWPM-UHFFFAOYSA-N	244.290	2.610	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO	2356738446	INQBCRWRVGGZER-RMRHIDDWSA-N	238.371	2.748	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]12	38918838	WKKJGHCXVKEJNU-RYPNDVFKSA-N	238.371	2.747	30	1	BFEF	biogenic,in-vitro
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1C1CCCC1	103251644	RWFKGNPIEAZMNM-MGPQQGTHSA-N	245.322	2.712	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@]2(C)[C@@H](O)CCC3(C)C	238734387	OHOHYEGETNXOJK-ARUSPNSKSA-N	234.339	2.565	30	1	BFEF	
CCCCC[C@@H]1O[C@@H]1C=CC(=O)NCC(C)C	2356532311	WBDSQKLBFAMPBP-QWHCGFSZSA-N	239.359	2.663	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](O)C(C)=CC[C@H]12	2356607626	XQUFOUZQKNYMIU-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
Cc1ccc(/C=C/C(=O)CCN(C)C)cc1	1613984	AIIDBIJYDKABIO-CMDGGOBGSA-N	217.312	2.529	30	1	BFEF	
COc1ccc([C@@H](C)O)cc1C(=O)C=C(C)C	13306660	KYKMIUJSMAJYRA-SNVBAGLBSA-N	234.295	2.897	30	1	BFEF	biogenic
CCC(CC)c1ccc(C(=O)NO)cc1	1772585245	OJRYEFFOJXZPSS-UHFFFAOYSA-N	207.273	2.709	30	1	BFEF	
CC(=O)C=C[C@@]12O[C@]1(C)CCCC2(C)C	2356505303	ZTJZJYUGOJYHCU-OLZOCXBDSA-N	208.301	2.869	30	1	BFEF	
COc1cc(/C=C/C(C)=O)ccc1OCCF	35050569	UNGUWRSINLFCBT-ONEGZZNKSA-N	238.258	2.646	30	1	BFEF	
CN1[C@@H]2CC[C@@H]1CC(=NOCc1ccccc1)C2	102009777	VTNOZEZJNIVGAV-HUUCEWRRSA-N	244.338	2.816	30	1	BFEF	
COC(=O)CC=CC#Cc1ccc(C)s1	2356398661	YNFTUYMCRKAULE-UHFFFAOYSA-N	220.293	2.527	30	1	BFEF	
Cc1ccc2c(c1)CC[C@H]1[C@H](C)C(=O)C=CN21	22627	WCPYNROBHCBVBH-AAEUAGOBSA-N	227.307	2.849	30	1	BFEF	
CC1(C)CC[C@@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@@H]12	40846374	NTWAILWJIBFQKE-FGEZKYSXSA-N	234.339	2.711	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC[C@@H]1CC=C(C)[C@H]21	49785835	PFGQZVWFUUWHOT-VOAKCMCISA-N	218.296	2.851	30	1	BFEF	in-vivo
C[C@H](C#N)c1cccc(-c2nc3cnncc3[nH]2)c1	587188866	WNIFSZIOEMMLEH-SECBINFHSA-N	249.277	2.647	30	1	BFEF	
Cc1nc(C#Cc2cccc(F)c2)cs1	13680864	SCVDCVQUJSBAAM-UHFFFAOYSA-N	217.268	2.990	30	1	BFEF	in-vivo
C[C@H]1[C@@H]2CC[C@@]3(C)CC(=O)C=C(C[C@@]1(C)O)[C@@H]23	14616434	YVDIKOYRFZVBOY-XOKYVNOHSA-N	234.339	2.709	30	1	BFEF	biogenic,in-vitro
O=C1CCCC/C1=C1\C(=O)Nc2cc(F)ccc21	31842247	HYCBNNNUQTZJFY-JLHYYAGUSA-N	245.253	2.675	30	1	BFEF	
CC1(C)[C@H]2CC[C@]3(CO3)[C@H]3CC[C@@](C)(O)[C@@H]3[C@H]21	238751506	HCBBFMFEVRXQGI-SFJACZDSSA-N	236.355	2.599	30	1	BFEF	
FC(F)O[C@](F)(C(F)F)C(F)(F)F	42851747	CVIAQWDFQXKNLH-GSVOUGTGSA-N	218.043	2.719	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/C)CC[C@@H]12	138161268	GDAPCCXIJOBGFV-KDLFVLGGSA-N	248.322	2.522	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C1)[C@](O)(C(C)C)CC[C@@]2(C)O	2356760666	CINDRKBXFXDHMX-LXTVHRRPSA-N	238.371	2.891	30	1	BFEF	
C=C1C[C@]2(O)CC[C@H](C)[C@@H]2CC(C)(C)C[C@@H]1O	14677613	BCGDVSXIEJEXAS-GZCFXPHUSA-N	238.371	2.891	30	1	BFEF	biogenic
C=CCCCCCCCC#CC#CCOCCO	14722514	BGMHTWAIDRNJIY-UHFFFAOYSA-N	248.366	2.919	30	1	BFEF	biogenic
CC(=O)[C@H]1C(=O)C=C(C)C[C@@H]1c1ccccc1	39255061	QMNALYFTKWXCPD-UKRRQHHQSA-N	228.291	2.895	30	1	BFEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]1O	2356387891	KOZHGHBBKHOGEC-IHRRRGAJSA-N	248.322	2.522	30	1	BFEF	
O=C1C[C@H]2OCCCC2=C1c1cccs1	13387720	FCVWHDAKNZMSON-SNVBAGLBSA-N	220.293	2.654	30	1	BFEF	endogenous,in-man
C=C[C@]1(CO)CC[C@H](C(C)(C)O)C[C@@H]1C(=C)C	15149956	USJQEHIEUGYOFY-GZBFAFLISA-N	238.371	2.914	30	1	BFEF	biogenic
COc1ccc(/N=C/C2=C(O)OCC2)cc1	101471130	NNQRVBYXJAGYLQ-MDWZMJQESA-N	219.240	2.587	30	1	BFEF	
O=C(/C=C/c1ccccn1)c1cccc(O)c1	103178925	VQKPHRGDVPGCLD-BQYQJAHWSA-N	225.247	2.683	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)CC=C(C)CC[C@@H]12	1857626478	WBBCIKNHTYTDRA-SCDSUCTJSA-N	248.322	2.810	30	1	BFEF	
C#CC#CCC/C=C\C=C\C(=O)N1CCCCC1	14825600	JGKXLHHRMGZICC-BRSIODNASA-N	241.334	2.528	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@H](C)C(=O)CC[C@@H]2C1	100772079	JJZRURWGJILXRH-DYLAAIIWSA-N	206.285	2.527	30	1	BFEF	endogenous,in-man
N#C[C@H]1[C@@H]2CC[C@H]([C@H]1C#N)[C@@H]1[C@@H]2N1c1ccccc1	104339121	ZBELJUULTIMALZ-LMOGYWFGSA-N	249.317	2.563	30	1	BFEF	
CC1(C)C[C@H]2[C@@H]1CC[C@@]1(C)O[C@H]1CC[C@H]2O	2356536250	SBEAPGVVWPHQSD-BYNIDDHOSA-N	224.344	2.741	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)CC=CC(C)(C)C[C@H]1O	2356663088	SOTOMHKZAYNRRQ-UONOGXRCSA-N	236.355	2.977	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)CC[C@@H]12	1857742741	CSWGBLVUKVWCOS-UONOGXRCSA-N	248.322	2.523	30	1	BFEF	
CNc1oc(-c2c[nH]c3ccccc23)nc1C#N	169345941	RMMXVLAIKQSCIV-UHFFFAOYSA-N	238.250	2.736	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/[C@@H](O)[C@H]12	238785642	FRDLPOYYWWRSPZ-SFACRIDZSA-N	248.322	2.522	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]1CC[C@]1(C)C[C@@H]3O[C@@]3(C)[C@H]21	2356785082	RIZDJCPLWWGOHC-SMQWAUCCSA-N	234.339	2.805	30	1	BFEF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1=O	13381594	XZKNRQNOZWYUMT-RMRHIDDWSA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@H]3O[C@H]1[C@@]2(O)C3=C	100898348	IMIAOSAKRWYJIZ-RYPNDVFKSA-N	234.339	2.827	30	1	BFEF	in-vitro
Cc1coc2c1C(=O)[C@]1(C)C(=C2)C(=O)C=C[C@@H]1C	169381598	VWPITYIXOFCDEN-VFZGTOFNSA-N	242.274	2.949	30	1	BFEF	
C=CCc1cccc2nc([C@@H](O)CC)[nH]c12	586900129	DMBCBVMZCHRFJF-NSHDSACASA-N	216.284	2.735	30	1	BFEF	
C(#Cc1cccs1)c1ccc2c(c1)OCO2	1857748565	LKQIJIKHYRLPSR-UHFFFAOYSA-N	228.272	2.877	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@]12C=C[C@H](C)O2	2356520131	AYFBPOLMXLMEPR-GWCFXTLKSA-N	206.285	2.645	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(O)[C@@H](O)CC[C@@H](C)[C@]2(C)C1	40834288	SYQOXUZXBKCNIB-NIFZNCRKSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C/C(=N\CCc1ccc(O)cc1)C1=C(O)OCC1	102911257	ZAZPETOGWWLXNM-XNTDXEJSSA-N	247.294	2.586	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](C)[C@H]2C1	2356534641	GOYUTIALMJBQCT-GZENYHORSA-N	238.371	2.748	30	1	BFEF	
C1=C[C@]2(CO[C@@H]1CC1=CCCCC1)CO2	27429263	BZBMWCMMBLYZMY-STQMWFEESA-N	206.285	2.601	30	1	BFEF	
CC1=CCCC[C@H]1[C@H]1C=C[C@]2(CO2)[C@H](C)O1	27429730	HKMFURKHQJMEMJ-DGAVXFQQSA-N	220.312	2.845	30	1	BFEF	
C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@@H]1CC[C@H]2C(C)=O	85887573	JNIVOKDEGVTPPC-QKGCVVFFSA-N	236.355	2.811	30	1	BFEF	in-man
Cc1cc(O)c([C@H](C)CC[C@@H]2CO2)cc1O	95578451	FULYBNTZVJWXBZ-PSASIEDQSA-N	222.284	2.689	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(F)c(C)c2[nH]1	587257522	DHGGXGVFGKWJDK-CYBMUJFWSA-N	233.290	2.760	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)CO	34457949	XLKXIWMHACWINL-KJWHEZOQSA-N	236.355	2.909	30	1	BFEF	
CC1=CCCC[C@@H]1[C@@H]1C=CC(=O)[C@H](C)O1	253640182	JJHADUXKXOHJIL-GVXVVHGQSA-N	206.285	2.645	30	1	BFEF	
O/N=C1\CCCC[C@@H]1[C@H](NO)c1ccccc1	5722242	RJSSJDYQRKHLLZ-YJKNWJJTSA-N	234.299	2.727	30	1	BFEF	
O=C(CCCCCCOc1ccccc1)NO	13554068	IHTQKNINBYXIDN-UHFFFAOYSA-N	237.299	2.521	30	1	BFEF	in-vivo
C=CC[C@@H](OC(C)=O)c1ccc(OC(C)=O)cc1	28336618	FYEOMVMZJLXHAG-CQSZACIVSA-N	248.278	2.792	30	1	BFEF	
N#Cc1ccc2[nH]c(=O)c3ccccc3c2c1	28645730	DLSJMLATZDIQAM-UHFFFAOYSA-N	220.231	2.553	30	1	BFEF	
C=C1[C@@H](C[C@@H]2C[C@H](O)C=C2C)C(C)(C)C[C@H]1O	34456100	FJECUPOJMUFFHN-REWJHTLYSA-N	236.355	2.667	30	1	BFEF	
CC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]2CCC1=O	149482042	DCEFUYKVMXITER-OSRDXIQISA-N	234.339	2.853	30	1	BFEF	
C[C@H](O)C1=C[C@]2(C)[C@H](C)CCC[C@@H]2CC1=O	257639960	YAQFZWZUAZKHAL-FBKDDSFISA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
CCCC/C=N/N1CCN(c2ccccc2)CC1	299851856	KTCJLIICKJXQDU-MHWRWJLKSA-N	245.370	2.985	30	1	BFEF	
C=C1CC[C@@H]2O[C@@H]2[C@H](O)C[C@H]2[C@H]1CC2(C)C	2356629029	PDHIVSXPZUBJAT-IEECTRCBSA-N	222.328	2.517	30	1	BFEF	
CC(=O)C=C[C@@]12O[C@]1(C)C=CCC2(C)C	2356751600	UMKVKAWMASXRPJ-OLZOCXBDSA-N	206.285	2.645	30	1	BFEF	
CC1=CCCC[C@H]1[C@@H]1C=CC(=O)[C@@H](C)O1	6030469	JJHADUXKXOHJIL-WZRBSPASSA-N	206.285	2.645	30	1	BFEF	
CC1=C2C=C[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]2CCC1=O	253633787	NYVZYABSZXZXMK-OSRDXIQISA-N	232.323	2.629	30	1	BFEF	
CC=CCCCCC1=C(C)C(=O)[C@@H]2CCN[C@@H]2O1	2356412035	GANAFKWGNFNFRF-SWLSCSKDSA-N	249.354	2.932	30	1	BFEF	
CC(C)=C[C@H]1C[C@@H](C)C2=C(O1)C(=O)C(C)=CC2=O	2356788941	CRXOGTKDIRMFEP-KOLCDFICSA-N	246.306	2.730	30	1	BFEF	
N#Cc1cccc(C[C@@H](CCCS)C(=O)O)c1	13686677	PCFBGUNMCCWACH-GFCCVEGCSA-N	249.335	2.512	30	1	BFEF	in-vivo
C=CCCCCCCCC#CC#CCO	14722512	CENJVOWTHMJWMU-UHFFFAOYSA-N	204.313	2.902	30	1	BFEF	biogenic
C=CCC(C)(C)c1nc2ccc(CO)cc2[nH]1	587954309	OHBAYZSSRWIXHI-UHFFFAOYSA-N	230.311	2.909	30	1	BFEF	
CCCCCCCC=C[C@H]1C[C@@H](O)CC(=O)O1	2356320068	CVYZIUWPNHGVMP-OLZOCXBDSA-N	240.343	2.970	30	1	BFEF	
C=C(C)c1cc(O)c2c(c1C)[C@H](C)C[C@H](O)C2=O	2356628383	RAUBUBKLIQULJV-PELKAZGASA-N	246.306	2.785	30	1	BFEF	
COc1cc2c(cc1OC)C(=NO)CCCC2	254095992	IEMVMJLWBFBJAS-UHFFFAOYSA-N	235.283	2.609	30	3	BFEF	
C=C1C=C/C(=C(/CCCC(=C)CO)C(=O)O)CC1	14444360	SGLNSLFYBJFCST-BUHFOSPRSA-N	248.322	2.993	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc2c(c1)CCC2=O	45245726	XVSODNPIAYLLLF-UHFFFAOYSA-N	236.274	2.693	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=COC=C(C)[C@@H]21	85889275	CHJVABAWMKQXSI-ABHRYQDASA-N	246.306	2.948	30	1	BFEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@H]2[C@H](CC1=O)C2(C)C	2356437290	NBURJTWYUXMZMQ-RCPLOFICSA-N	234.339	2.565	30	1	BFEF	
C=CCNc1oc(-c2cccc(F)c2)nc1C#N	36380719	WVNAQVZOKDYRAL-UHFFFAOYSA-N	243.241	2.950	30	3	BFEF	
C=C1CC[C@H](C)[C@]2(C)O[C@@H]2[C@@H]2[C@@H]1CC[C@]2(C)O	2356481443	QFGXCNRVHXSGDF-DEPYFDJDSA-N	236.355	2.907	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CCC(=C(C)CO)C[C@H]12	2356496506	WOUWIAPWHCZUBH-ILXRZTDVSA-N	236.355	2.813	30	1	BFEF	
C#CC#CCCCC/C=C/C(=O)NC[C@H](C)CC	14825644	GVXYCOGZGQWTFZ-RDRICISKSA-N	245.366	2.902	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3C[C@@H]12	15160621	RYQABBMOWVCVPW-YJIKTSGISA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=C(CO)[C@@H]1CC[C@]2(C)C[C@@H](O)CC(C)=C2C1	15268870	BZCYMOOQNNLDTQ-VNHYZAJKSA-N	236.355	2.813	30	1	BFEF	biogenic
N#C[C@H]1CN1C(=O)Nc1cccc2ccccc12	27559613	WTPBNYGXGYMXNL-PIJUOJQZSA-N	237.262	2.579	30	1	BFEF	in-vivo
CC(=O)/C=C/c1cncc2c1CC[C@H]2C	33832897	GFEIYWSBRLRYJI-XNPJLODASA-N	201.269	2.734	30	1	BFEF	biogenic,in-vitro
CC1=CC(=O)c2cc(O)c(O)c(C(C)C)c2C1=O	238738469	FTNGQEAVEMTPJY-UHFFFAOYSA-N	246.262	2.547	30	1	BFEF	
O=C1C(O)=Cc2ccnc3c2c1nc1ccccc13	238756635	GXVPWMPCJURZGF-UHFFFAOYSA-N	248.241	2.878	30	1	BFEF	
C#Cc1cccc(-c2nc3ccc(C)nc3[nH]2)c1	586881005	RHKORSWYQIOGTH-UHFFFAOYSA-N	233.274	2.915	30	1	BFEF	
CCc1c(-c2ccc(C#N)cc2)cnn1C	1857637744	RZSWSWMNDGRZIX-UHFFFAOYSA-N	211.268	2.521	30	1	BFEF	
C=C[C@@H]1CC2=C(C[C@H]1C(=C)C)C(=O)C=CC2=O	2356652222	TYMZSWNXPVNULJ-MNOVXSKESA-N	228.291	2.779	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)[C@@H](O)C[C@H]12	2356551068	YULOSMAIJZMXGD-ZYIYBEKCSA-N	238.371	2.604	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)CC=C(C)CC[C@@H]12	2356607272	SSRIXHPLUYPDEB-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	
CC1=C(O)C(=O)[C@@]23C(=O)[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	169650240	JSYQPAIDLVPBDA-RAIZXLCNSA-N	248.322	2.659	30	1	BFEF	biogenic
CC#CCCC[C@]1(C)CCCNC1=S	5940566	DRUQSDJLVBDEDD-GFCCVEGCSA-N	209.358	2.897	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(=O)C(C)C)[C@@H]12	32296497	OQRJYRPZPATIRR-RMRHIDDWSA-N	236.355	2.955	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C\CCOC(C)=O	238785926	YKZWQXRQDPGAGQ-BMXVTVTISA-N	228.291	2.635	30	1	BFEF	
C=C(CN(C)C)c1nc2cc(C)cc(F)c2[nH]1	587189573	BHBOMKPXYNNLDZ-UHFFFAOYSA-N	233.290	2.585	30	1	BFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2[C@@H]1CC2(C)C	2356395965	YYCODSJFNVTWKN-REWJHTLYSA-N	236.355	2.667	30	1	BFEF	
C/N=C(S)/N=N/c1c(O)[nH]c2ccccc12	13130022	LFMQSJKXWOAPPJ-BUHFOSPRSA-N	234.284	2.873	30	1	BFEF	
C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2	12726969	UNBMUTBTGXBINN-UHFFFAOYSA-N	246.269	2.899	30	3	BFEF	
O=C(/C=C/c1ccc(-c2ccccc2)cc1)NO	10013	YMXJQEHWXZULBO-DHZHZOJOSA-N	239.274	2.872	30	1	BFEF	in-vivo
CCCC/N=C(/c1ccccc1)N1CCOCC1	1652398	HFMYUBLNIKHIRW-NXVVXOECSA-N	246.354	2.566	30	1	BFEF	
C=CCN[C@@H](C)Cn1c(=S)[nH]c2ccccc21	27635255	HTWVWRWVRRXQFS-JTQLQIEISA-N	247.367	2.863	30	1	BFEF	
N#C[C@@H]1CCCC[C@H]1NC1(C#N)CCCCC1	31840961	ZQPYNJHDXOORBF-QWHCGFSZSA-N	231.343	2.885	30	1	BFEF	
N#Cc1cc2nc(C=C3CCC3)[nH]c2cc1C#N	587964915	JJRWHPMVWXIQPQ-UHFFFAOYSA-N	234.262	2.874	30	1	BFEF	
CC(C)[C@@H]1CC[C@H]2C(=O)C=C(CO)CC[C@@]12C	2356527074	VQENMSMKAXJEAT-YDHLFZDLSA-N	236.355	2.957	30	1	BFEF	
CC=CC#CC=CC=CCCC[C@@H](O)CC(=O)O	2356578792	GDBUBWUKJZSBJS-CQSZACIVSA-N	248.322	2.684	30	1	BFEF	
C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)[C@H]2OC	2356641316	LWOXGOCDYCTVAW-MEBFFEOJSA-N	220.312	2.583	30	1	BFEF	
CC1(C)C=C2C(=O)C(CO)=C3CC[C@@]3(C)[C@@H]2C1	14507449	ZLGGVPMOVRRRMZ-IUODEOHRSA-N	232.323	2.631	30	1	BFEF	biogenic
C=CCn1cc(-c2cc(CCC)ccc2O)nn1	84587769	RENQMUYHPXNCMS-UHFFFAOYSA-N	243.310	2.789	30	1	BFEF	
C[C@@H]1CC=C[C@@]2(C)[C@@]3(CC[C@]12C)C(=O)O[C@H]1O[C@H]13	2356607354	HJDDZDXAKURJLF-NNKNWFAJSA-N	248.322	2.657	30	1	BFEF	
CC1(C)CC(=O)C=C(c2cccc(CO)c2)C1	36389296	NCYFGNLUDQSMEB-UHFFFAOYSA-N	230.307	2.951	30	3	BFEF	
CS/C=C\C#C/C=C1\C=C[C@]2(CCCO2)O1	14593666	SOSDBVUESBQTDG-FWWAXZRXSA-N	234.320	2.844	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C3CC(=O)C[C@@H]12	14619684	UARTZADUMKNODM-GUTXKFCHSA-N	246.306	2.564	30	1	BFEF	biogenic
NCCCC/N=C1/CCCc2ccccc2N1	64454465	VRXUZYOFQLAINB-UHFFFAOYSA-N	231.343	2.572	30	1	BFEF	
C[C@@H]1C(=O)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	85851675	MSSWKGZMPUXALD-OZTPJHRESA-N	236.355	2.955	30	1	BFEF	in-man
O=C(/N=C1\CCCCCN1)Nc1ccccc1	169315621	JUVJMTCRMIAYET-UHFFFAOYSA-N	231.299	2.781	30	1	BFEF	
CC(C)Cc1[nH]c2c(C(=O)O)cccc2c1C#N	587638879	WZZUSXKEBPURFQ-UHFFFAOYSA-N	242.278	2.936	30	1	BFEF	
O=C1CCCC(O)=C1/C=N/c1ccc(O)cc1	85859320	OBPBKQGGSVBDGX-RIYZIHGNSA-N	231.251	2.660	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1	200021201	LNZOQFHHGXIMKO-MFKMUULPSA-N	231.339	2.995	30	1	BFEF	
C=CCN1CCc2cc(O)c(O)cc2[C@H]1/C=C/C	1772614910	ABYMJSYAHYLLQX-MASHWEEQSA-N	245.322	2.759	30	1	BFEF	
C=C1CCC(C(C)(C)O)=C[C@@H]2[C@@H]1CC[C@]2(C)O	2356742112	SYQJVLQILKBDAA-NFAWXSAZSA-N	236.355	2.811	30	1	BFEF	
CC(=O)[C@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1C	6382023	AWGDCEGJMILLDP-ISVAXAHUSA-N	247.338	2.945	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C	14714043	JPVDGXUSNAEUIC-LALPHHSUSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
COc1cc(C)c(Cl)c2c1C(=O)C=CC2=O	28871762	YUMKCSJLVTWKLI-UHFFFAOYSA-N	236.654	2.592	30	1	BFEF	
CC1=C2CC[C@@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O	29474591	DCEFUYKVMXITER-QHSBEEBCSA-N	234.339	2.853	30	1	BFEF	
C=C1C=C([C@@H](O)CCCCCCC)C(=O)O1	103299594	MOUUOAIBUXWVBM-LBPRGKRZSA-N	224.300	2.705	30	1	BFEF	
O=C(O)C[C@@H]1CCC(=O)/C1=C/C1CCCCC1	1857765422	MUHRBAXTFVUBFC-SERMCNLOSA-N	236.311	2.947	30	1	BFEF	
C=C(C)[C@H](O)/C=C/c1ccc(OC)cc1	7992457	OJNLKIJZNKOQNU-YSKGHYERSA-N	204.269	2.645	30	1	BFEF	
N#Cc1cc(F)ccc1-c1nc2ncccc2[nH]1	587158437	MIWPNXBFUFKHIG-UHFFFAOYSA-N	238.225	2.636	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)[C@H](C(C)C)C[C@@H]12	2356457847	ALPLZNPUEYDVBY-YYFQZIEXSA-N	238.371	2.747	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C)=CC[C@H]12	2356559200	ACDBVOJKXAGTJM-CXTNEJHOSA-N	248.322	2.762	30	1	BFEF	
CO/N=C1\CCN2CC[C@]3(CCCC3(C)C)[C@H]12	14713818	RLRGIDPTOZXDAP-QRWFFKIYSA-N	236.359	2.663	30	1	BFEF	
C=C1C(=O)O[C@H](C)C[C@H]1c1ccc([N+](=O)[O-])cc1	45259401	WESMVXZGTWUUSN-PRHODGIISA-N	247.250	2.570	30	1	BFEF	
CC(C)(/C(=N\O)c1cccnc1)c1cccnc1	84331988	FKVVNDYKGAPFFC-LGMDPLHJSA-N	241.294	2.633	30	1	BFEF	
C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@]2(C=C(C)C(=O)O2)C1	2356322981	FGXVVZYSKMLSTK-NEBZKDRISA-N	246.306	2.579	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)C(=O)C=C(C)[C@H]2C1	2356397885	JXSRBWGQUICCKU-GBOPCIDUSA-N	234.339	2.875	30	1	BFEF	
CC[C@@]1(C)O[C@@H]1CCC(C)=CCC(=O)OC	2356441216	JSORAKUVTJZTFV-DGCLKSJQSA-N	226.316	2.844	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@@H]1CCC[C@@H](O)O1	2356547114	YYPYBGKXVLPILT-CVEARBPZSA-N	242.318	2.569	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1	2356751230	WGKCHOCRVKQKKB-DYEKYZERSA-N	248.322	2.810	30	1	BFEF	
CC1=CC(=O)[C@@H]2[C@H]3[C@@H]1[C@@]2(C)[C@@H](O)CCC3(C)C	102945323	OHOHYEGETNXOJK-KMCWBVRRSA-N	234.339	2.565	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)CC(=O)C[C@H]2CO	238741021	YKAYVNCAHDGJNI-CXTNEJHOSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]2CCC[C@@H](C)[C@]12O	2356400708	HTUABYQCHWMMCE-DGMCESFYSA-N	236.355	2.955	30	1	BFEF	
C=C1C[C@H]2O[C@H]1CC[C@]1(C)[C@H](O)CC(C)(C)[C@@H]21	2356409205	BMWLJIHBTMXKRV-KMCWBVRRSA-N	236.355	2.907	30	1	BFEF	
C=CCCC[C@H](O)C=CC=CC#CC#CC#CC	2356534437	BOTZHDRJVZFZFH-KRWDZBQOSA-N	238.330	2.846	30	1	BFEF	
C=C1C(=O)OC[C@H]1CCC(C)=CC(=O)C=C(C)C	2356788167	WJZCVDXPEXFSPB-CYBMUJFWSA-N	248.322	2.977	30	1	BFEF	
O=C(O)C1=Cc2cccc3cccc(c23)C1=O	1512568	KOTMDYNKSPHVPA-UHFFFAOYSA-N	224.215	2.504	30	1	BFEF	
[N-]=[N+]=Nc1ccc([C@H](O)Cn2ccnc2)cc1	27300046	WPGLJFMNMDEPDC-LLVKDONJSA-N	229.243	2.559	30	1	BFEF	
C=CCOc1ccc2cc(C(=O)NO)ccc2c1	28109082	FENAEIHFSYBEND-UHFFFAOYSA-N	243.262	2.524	30	1	BFEF	
C[C@H]1O[C@H]1c1nc2ccccc2n2cccc12	28642228	HMSSMZIUEUCENT-YMTOWFKASA-N	224.263	2.947	30	1	BFEF	
C=C1C(=O)C[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O	40848302	HNSDLIGSLVJPQF-HQRZJTNHSA-N	234.339	2.709	30	1	BFEF	
O[C@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(F)cc1	169705220	RAAJMNAHIFRONW-KFWWJZLASA-N	244.265	2.999	30	1	BFEF	
CC1=C2C[C@H]3C[C@H](CO)[C@H](C)[C@@]2(CC1=O)C3(C)C	2356370431	QLKMKDGIDUBDHJ-XSUJLISDSA-N	248.366	2.957	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)CC[C@H]12	2356537780	GDAPCCXIJOBGFV-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C[C@H]1CCC[C@@H]2CC(=O)C([C@@H](C)O)=C[C@@]12C	14493246	YAQFZWZUAZKHAL-OXIWPEFWSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
CC1=Cc2c(c(C)cc3c2[C@@H](C)CO3)C(=O)C1=O	15153805	LTOSSAVPMIKCBC-VIFPVBQESA-N	242.274	2.660	30	1	BFEF	biogenic,in-vitro
CCCCCCCCNC(=O)[C@@H]1CCCC1=O	101450073	CBPACQINIBSJAQ-GFCCVEGCSA-N	239.359	2.832	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C=O)C[C@H](O)C[C@H]2C	238733918	CEVNHRPKRNTGKO-KJWHEZOQSA-N	236.355	2.955	30	1	BFEF	
C=C1[C@H]2CC[C@](C)(O)[C@@H]2C=C(C(C)C)C[C@H]1O	2356396659	RIHFOXRVYXEQLJ-TUVASFSCSA-N	236.355	2.667	30	1	BFEF	
CC1=C2C(=O)C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@H]2OC1=O	2356501055	MQTQYPAAVASRBY-LGRMDKJXSA-N	248.322	2.644	30	1	BFEF	
COc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1	61924455	GNPQFNWVBHMFRP-UHFFFAOYSA-N	244.290	2.647	30	3	BFEF	
C=CCN1CC[C@@H]2c3c(O)cccc3CC[C@H]21	13826915	NLAWPJROLJRPAW-QWHCGFSZSA-N	229.323	2.682	30	1	BFEF	
CCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1	49037038	NLJPAHSZKMGUDW-UHFFFAOYSA-N	248.289	2.839	30	1	BFEF	
Cc1cc2c(cc1C(C)C)[C@@](C)(O)C(O)=CC2=O	154239783	JFGQNQMFRDUFCR-OAHLLOKOSA-N	246.306	2.964	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@H]2C(=CC(C)(C)[C@H]2O)C1=O	2356334349	DVMVFVWJQBBCHF-WHOFXGATSA-N	232.323	2.629	30	1	BFEF	
CC=CC#CC#CC=CC=CCCC(=O)OC	2356505474	FUGUVCKTBNVTCW-UHFFFAOYSA-N	228.291	2.635	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CO	2356738444	INQBCRWRVGGZER-JLNYLFASSA-N	238.371	2.748	30	1	BFEF	
C=CCCC[C@@H]1O[C@H]1C=CC#CC#CC#CC	2356761657	TWFPPJZBGHLAMD-HOTGVXAUSA-N	224.303	2.696	30	1	BFEF	
C=CCN1CC[C@@H]2c3cc(O)ccc3C[C@@H]1[C@H]2C	100931288	ZOJJMIHMCCDEFD-HZUKXOBISA-N	243.350	2.928	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](C)[C@@H]2C1	238750946	MWCJPBJNXWIDGU-OXIQGZBJSA-N	248.322	2.825	30	1	BFEF	
Cc1cc2c(cc1O)[C@](C)(O)C=C(C(C)C)C2=O	238774574	GXTKMOFOIJHUGC-OAHLLOKOSA-N	246.306	2.687	30	1	BFEF	
N/C(=N\c1ccccc1Cl)c1ccccc1N	5582954	RKFUZQOEPWRSIA-UHFFFAOYSA-N	245.713	2.959	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CCC(C)=C2C(=O)C=C(C)[C@H]2C1	14619529	YBFOBRDUQVMFHB-VXGBXAGGSA-N	246.306	2.889	30	1	BFEF	biogenic
CCCCC[C@@H]1C(=O)C=C[C@@H]1CC(=O)OC	40379462	PIVSLSVPWXCWFO-MNOVXSKESA-N	224.300	2.501	30	1	BFEF	
CC(=O)C(C)(C)C(=O)/C=C/c1ccccc1O	66252456	CVIWORVOJKHNKS-CMDGGOBGSA-N	232.279	2.590	30	1	BFEF	
O[C@H](c1ccccc1)[C@H]1O[C@H]1c1ccc(F)cc1	221252545	RAAJMNAHIFRONW-QLFBSQMISA-N	244.265	2.999	30	1	BFEF	
OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12	263621124	VIZAOCOKGQUJRZ-UHFFFAOYSA-N	240.089	2.819	30	1	BFEF	in-vitro
C=C(C)[C@@H]1CC[C@@]2(CO)C(=C(C)CC[C@H]2O)C1	2356571089	IMAPJGYQXHREBA-BPLDGKMQSA-N	236.355	2.813	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@]12O	6019113	AZKRCCHLNBJNOK-HZAIZTQPSA-N	248.322	2.666	30	1	BFEF	
CC1(C)CCC[C@]2(C)C=C(C(=O)O)C(=O)C[C@H]12	14493185	QBZZOUVSXBBDKP-BXUZGUMPSA-N	236.311	2.803	30	1	BFEF	biogenic
C#CCN(CC#C)C12CC3CC(CC(C3)C1)C2	114214928	UCKGABXKNJPTGD-UHFFFAOYSA-N	227.351	2.524	30	1	BFEF	
CC1=CC(=O)C(C(C)(C)O)=CC=C(C)C(=O)CC1	1857742098	GWPVAGOEFQQHES-UHFFFAOYSA-N	248.322	2.508	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@H](O)CC=C(C)C[C@@H]12	2356606639	XJHMNKQRSRSCRT-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
CC=CC#CC#CC=CCOC(=O)CC(C)C	2356737585	FPIBENZMUTVCEK-UHFFFAOYSA-N	230.307	2.715	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1	14452658	KWQWQCHDXMJMAX-WAZAZEMKSA-N	236.355	2.957	30	1	BFEF	biogenic
CC#Cc1nc2ccc(Cl)c(C)c2[nH]1	587952844	CYMMKYFXCYSHPQ-UHFFFAOYSA-N	204.660	2.896	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC[C@@H](O)C(=C)CC[C@@H]12	5132481	JNHKVMWTQCZYHK-WCGRPHAJSA-N	248.322	2.522	30	1	BFEF	in-vitro
CN(C)C(=O)Oc1ccc2ccccc2c1C#N	84688348	UPWYPFYFJZLBFA-UHFFFAOYSA-N	240.262	2.772	30	1	BFEF	
CC(=O)C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@]123	2356426337	VESROWPDCSMBRM-DDNRWTCHSA-N	222.328	2.949	30	1	BFEF	
CC1=CC(=O)[C@@]2(C)[C@H]3C[C@](C)(CO)C[C@H]3C[C@H]12	2356721115	UVSPCYVKHYHCBU-GGUBGCTKSA-N	234.339	2.566	30	1	BFEF	
CO/N=C(\Cc1ccccc1)c1cccnc1	72185714	FPSOYYSGRVQYES-JQIJEIRASA-N	226.279	2.675	30	1	BFEF	
Cc1cc(O)c([C@@H](C)CC[C@@H]2CO2)cc1O	95576226	FULYBNTZVJWXBZ-WCBMZHEXSA-N	222.284	2.689	30	1	BFEF	
COc1cccc(OCC#Cc2ccncc2)c1	40568107	PGXBAMUBKFUSMJ-UHFFFAOYSA-N	239.274	2.521	30	1	BFEF	
CCCCC(=O)/C=C(\O)c1ccccn1	101784133	SNRXYKZPMRHHLC-XFXZXTDPSA-N	205.257	2.740	30	1	BFEF	
N#Cc1c([C@H]2CCOC2)[nH]c2cc(F)ccc12	587636045	YEFKGWUPYHXNEK-QMMMGPOBSA-N	230.242	2.683	30	1	BFEF	
CC=CC(=O)[C@@H]1C(C)=CC(=O)CC1(C)C	2356332372	CATMHDIEBOVJJJ-LBPRGKRZSA-N	206.285	2.693	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](O)[C@@H]12	2356557884	FRDLPOYYWWRSPZ-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)CC[C@@H]12	2356631237	WBBCIKNHTYTDRA-VHRBIJSZSA-N	248.322	2.810	30	1	BFEF	
COc1ccc(/C=C/C(O)=C/C(C)=O)cc1OC	101045213	MGZOSXSTGQXJPL-HOGPSILUSA-N	248.278	2.748	30	1	BFEF	
C#Cc1cccc(-c2nc3cc(C)cnc3[nH]2)c1	586880968	QSWRKSCZKRICOL-UHFFFAOYSA-N	233.274	2.915	30	1	BFEF	
C=CCC[C@@]1(C)NCCc2c(C(=O)O)cccc21	963130439	IWUGTJIVWYKEKM-OAHLLOKOSA-N	245.322	2.712	30	1	BFEF	
CC(C)=C[C@H]1C[C@H](C)C2=C(O1)C(=O)C(C)=CC2=O	2356788943	CRXOGTKDIRMFEP-ONGXEEELSA-N	246.306	2.730	30	1	BFEF	
N#Cc1cccc(-c2cnn(-c3ccccn3)c2)c1	13582322	WCEMBGUJGXXYCF-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	in-vivo
Fc1cnc(C#Cc2ccc3ccccc3n2)nc1	95590511	AKTFBAHRZJFGBC-UHFFFAOYSA-N	249.248	2.564	30	1	BFEF	
CC1=C2[C@@H]3[C@H](CC[C@H](C)[C@@]2(O)CC1=O)C3(C)C	166689779	ZBZKCPGSZOLGGP-BOCCBSBMSA-N	234.339	2.709	30	1	BFEF	
N#Cc1ncc(-c2nc3ccccc3[nH]2)s1	587022748	WTSKLGZSGXATCW-UHFFFAOYSA-N	226.264	2.558	30	1	BFEF	
C=CCC(C)(C)c1nc2cc(OC)ncc2[nH]1	587954548	ZPBMPPDESNBGPI-UHFFFAOYSA-N	231.299	2.820	30	1	BFEF	
CC(C)[C@@H]1CCC(C(=O)O)=C2CCC(=O)C=C21	2356324546	REMXGBXOFDECAF-JTQLQIEISA-N	234.295	2.723	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@@H]2C)C[C@@H]1O	2356669390	ZXYZUHNCINYSJG-HJPIBITLSA-N	234.339	2.875	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@@H](CC[C@]2(C)O)C1(C)C	2356799351	UIXOARANDHIDJF-UVBAXCRRSA-N	234.339	2.565	30	1	BFEF	
C#CC[C@@H]1c2ccccc2CCN1CC=C	199736214	MSOYIDHCSHTLMD-OAHLLOKOSA-N	211.308	2.795	30	3	BFEF	
C=C1CC[C@H]2[C@@](C)(O)CC[C@@H](C(C)C)[C@]2(O)C1	6036023	AHNGXHRYFGQWSL-ZQDZILKHSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
Cc1ccc2nc3cc(N)c(C#N)cc3nc2c1	27214450	PGOHPRSWVURJBE-UHFFFAOYSA-N	234.262	2.545	30	1	BFEF	
CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)CO)C[C@@H]12	2356796426	NFJODOYPYNNEFO-DHMWGJHJSA-N	236.355	2.957	30	1	BFEF	
C#CC#CC[C@H]1O[C@@H]1CCCCCC=C	5157714	TVKDYKYMRUCXKP-ZIAGYGMSSA-N	202.297	2.917	30	1	BFEF	endogenous,in-man
CC(=O)C1=CC2=C(C)C(=O)CC[C@@]2(C)CC1	96908776	VGNDVIXJJLLSAH-CQSZACIVSA-N	218.296	2.981	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)C/C=C(/C)CC[C@H]12	238745208	XQVSREKNQZKAKU-HQVNYXNASA-N	248.322	2.522	30	1	BFEF	
CC#Cc1nc2cccc(Br)c2[nH]1	587952672	AKLVEHGTNMVDJD-UHFFFAOYSA-N	235.084	2.697	30	1	BFEF	
CC[C@H](O)C=CC=CC#Cc1cccs1	2356457948	CMHULBAPTPMGOV-LBPRGKRZSA-N	218.321	2.983	30	1	BFEF	
CC#CC#CC=C1CCC(=CC(=O)CC)O1	2356590213	GZFXDLGKZZJFPF-UHFFFAOYSA-N	214.264	2.570	30	1	BFEF	
Cc1ccc2c(c1)CC[C@H]1[C@@H](C)C(=O)C=CN21	3950301	WCPYNROBHCBVBH-YPMHNXCESA-N	227.307	2.849	30	1	BFEF	
C=C1C(=O)C[C@H]2[C@H]3CC[C@H](CO)[C@@]12CC3(C)C	14721792	IPNFIJZLKRHDGH-MCYUEQNJSA-N	234.339	2.566	30	1	BFEF	biogenic
C[C@H]1CCCC2=CC(=O)C([C@@H](C)C(=O)O)=C[C@@]21C	86036245	GZKPGELBFJDQJX-FEUHOPSXSA-N	248.322	2.969	30	1	BFEF	
N#Cc1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3	96921638	UZHSANPUVQQETG-UHFFFAOYSA-N	234.262	2.528	30	1	BFEF	
C#CC=CC[C@H](O)[C@H](O)CC=CCC=CCC	2356549681	IAEFGPNTEIJHNJ-LSDHHAIUSA-N	234.339	2.590	30	1	BFEF	
CCCCCOC1=CC(=O)C(=O)c2ccccc21	5820703	AIIWIVACBZYIRO-UHFFFAOYSA-N	244.290	3.000	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)[C@H](O)CC(=C)[C@H]2C1	2356825629	HTGDCVIGXYGRRV-KJWHEZOQSA-N	236.355	2.667	30	1	BFEF	
C=C(CC)C(=O)c1ccc(OCC(=O)O)cc1C	28713762	BCOZPPFANRDOAD-UHFFFAOYSA-N	248.278	2.607	30	1	BFEF	
C=C(CO)C(=O)[C@H]1CCC2=CCC[C@H](C)[C@]21C	38417946	NEUJHRQRRDXWQD-NJZAAPMLSA-N	234.339	2.877	30	1	BFEF	biogenic,in-vitro
CC1(C)[C@@H]2CC[C@@H]1C[C@]1(C=CC(=O)CC1)C2=O	102938852	SGDVJUNELXGLNJ-IXPVHAAZSA-N	232.323	2.917	30	1	BFEF	
N#Cc1ccc(-c2cncc3c2CCC[C@H]3N)cc1	205705450	KAIKMBLZNQPQSC-MRXNPFEDSA-N	249.317	2.956	30	1	BFEF	
CC(C)(Cl)c1nc2cccc(C#N)c2[nH]1	587007736	HHZMWQMGUHFQMG-UHFFFAOYSA-N	219.675	2.908	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(C)c(C)cc2[nH]1	587257807	NXPXVYKWCIWJCN-CQSZACIVSA-N	229.327	2.930	30	1	BFEF	
CC1=CC(=O)CC(C)(C)C1=CC[C@@H](C)O	2356387142	JHWWVZZGBLPJPW-SNVBAGLBSA-N	208.301	2.629	30	1	BFEF	
CC1(C)C=CC(=O)[C@H](C(=O)Nc2ccccc2)C1	5963710	CSKCMHDAKUZANU-GFCCVEGCSA-N	243.306	2.797	30	1	BFEF	
O=C(O)c1cccc(N/N=C\c2cccs2)c1	13143470	NNIKHVCKOCYUQS-JYRVWZFOSA-N	246.291	2.892	30	1	BFEF	
C=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2[C@H]1O	1857593406	LPRAPEFORKRHJG-ATGSNQNLSA-N	236.355	2.955	30	1	BFEF	
Cc1coc2c1C(=O)[C@]1(C)[C@H](C)CC[C@@H]3O[C@]31C2	2356419471	TYRVJWYZYYPKEA-PBUVFVDJSA-N	246.306	2.901	30	1	BFEF	
CCC1=CC(=O)[C@@]2(C)C1=CC=C(C)C[C@@H]2O	2356666139	UCCFSWQSMDQYHO-JSGCOSHPSA-N	218.296	2.549	30	1	BFEF	
C=CCOC(=O)n1c(SC)nc2ccccc21	3160415	RFKDTMCLUCSLKQ-UHFFFAOYSA-N	248.307	2.929	30	1	BFEF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CCC(=O)C=C12	14492888	QSCUHKDLNLVMNB-OSMZGAPFSA-N	222.328	2.709	30	1	BFEF	biogenic
C=C1CCC[C@]2(C)C[C@@H]3NC(=O)C(C)=C3C[C@H]12	2356433932	ZAIITMOYCDDKAX-VNHYZAJKSA-N	231.339	2.958	30	1	BFEF	
COc1ccccc1/C(=N/O)NC1CCCCC1	72180112	MXJOLMAYDWVYSE-UHFFFAOYSA-N	248.326	2.753	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)[C@H](O)C[C@@H]12	2356551067	YULOSMAIJZMXGD-VRPMWHRCSA-N	238.371	2.604	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)CCC(=O)C(C)=CC[C@@H]12	2356596944	YDOSHXAMLRSCKS-LJWDBELGSA-N	248.322	2.810	30	1	BFEF	
CC=C(C)C(=O)OCC=CC#CC#CCCC	2356659551	IPSFXGSZFRZGED-UHFFFAOYSA-N	230.307	2.859	30	1	BFEF	
Cc1cccc(/C(=N/O)c2ccccc2)c1O	28760538	MDQLDAVOQUEEGX-FYWRMAATSA-N	227.263	2.927	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)CCC(=O)/C(C)=C/C[C@@H]12	137584814	YDOSHXAMLRSCKS-AAHUEXQTSA-N	248.322	2.810	30	1	BFEF	
CC1=C2C=C[C@]3(C)[C@H](O)CC[C@@H]3[C@H]2CCC1=O	253633785	NYVZYABSZXZXMK-MXYBEHONSA-N	232.323	2.629	30	1	BFEF	
O=C(NO)c1ccc2c(c1)Nc1ccccc1O2	36222766	QGJCQXBZXWKIRV-UHFFFAOYSA-N	242.234	2.655	30	1	BFEF	
C#CCCOc1oc(=O)c2ccccc2c1Cl	84711033	MMLQOEYTITYQOY-UHFFFAOYSA-N	248.665	2.849	30	1	BFEF	
O=C(/C=C/c1nccs1)/C=C/c1nccs1	103248380	USVXZXPMYPANGP-ZPUQHVIOSA-N	248.332	2.895	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)C[C@@H]2CC(=O)C(C)=C21	2356585184	GVZVJLJVUHAXOH-AXTRIDKLSA-N	248.322	2.969	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@H](C)C2=C(C1)[C@H](C)CC2=O	2356651087	BKDIGSVKCZYPHX-FXPVBKGRSA-N	248.322	2.969	30	1	BFEF	
CC=CC1=CC(=O)[C@@](C)(C=CCC[C@@H](C)O)O1	2356868912	XFUAVRYAHSXKSP-BXUZGUMPSA-N	236.311	2.522	30	1	BFEF	
C=C1CC[C@@]2(C(C)C)O[C@H]2[C@@H]2[C@H]1CC[C@]2(C)O	26832504	DHOMMAYDBREASS-YTFOTSKYSA-N	236.355	2.907	30	1	BFEF	
CO/C(C(=O)CC(C)C)=C1\C=CC(=O)C(C)=C1	85827768	HVSOTPJYLCLEPW-SDNWHVSQSA-N	234.295	2.587	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC[C@@H](O)/C(C)=C/C[C@@H]12	238752295	XQUFOUZQKNYMIU-QBJJJPFBSA-N	248.322	2.522	30	1	BFEF	
C=C1C[C@H](c2ccnc3ccccc23)OC1=O	653907586	JLOLCCLXHGEFLT-CYBMUJFWSA-N	225.247	2.779	30	1	BFEF	
C=C1c2c(O)cncc2[C@H](O)[C@H]2CC(C)(C)C[C@H]12	2356494305	ZBFRHZVDYBNICL-ISTVAULSSA-N	245.322	2.900	30	1	BFEF	
N#Cc1ccc2c(C(=O)[C@@H]3CCOC3)coc2c1	587278925	XCSZXDOPIADLHE-SNVBAGLBSA-N	241.246	2.524	30	1	BFEF	
CC[C@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1	587956824	XDIIKUXPGKEABV-LURJTMIESA-N	234.690	2.996	30	1	BFEF	
C=C(C)CC[C@]1(C)NC(=O)N(c2ccccc2)N1	99109	OHNILIDMLZKLFE-CQSZACIVSA-N	245.326	2.793	30	3	BFEF	
C[C@@H]1O[C@H]1c1nc2ccccc2n2cccc12	28642049	HMSSMZIUEUCENT-LKFCYVNXSA-N	224.263	2.947	30	1	BFEF	
C#CC#CCC/C=C/C=C/C(=O)NCCC(C)C	33845785	RZVRYQZTKUVHCK-HULFFUFUSA-N	243.350	2.678	30	1	BFEF	
N#Cc1cccc2[nH]c(-c3ccc(CO)cc3)nc12	586895581	NVLBYHRADVTOCS-UHFFFAOYSA-N	249.273	2.594	30	1	BFEF	
N#Cc1cc(O)cc(-c2nc3ccccc3[nH]2)c1	587192311	YPTVWUMPDPKMCA-UHFFFAOYSA-N	235.246	2.807	30	1	BFEF	
C=CCOc1ccc(F)c(F)c1[C@@H]1C[C@@H]1CN	653713013	HBRLAZINEYPQJG-RKDXNWHRSA-N	239.265	2.592	30	1	BFEF	
N#Cc1cnc(Cl)nc1Oc1ccccc1	1857757351	IPAJUSAALYPQBE-UHFFFAOYSA-N	231.642	2.794	30	1	BFEF	
C=C1CC[C@H](C(C)C)C=CC(=O)CC[C@@H]1O	2356786907	SXDSHGDZANTXEL-JSGCOSHPSA-N	222.328	2.875	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)CC[C@@H]12	4983285	NLZBDTSRJVCTCF-QCZZGDTMSA-N	248.322	2.810	30	1	BFEF	biogenic
C=C(CO)[C@H]1CC[C@](C)(O)[C@H]2CC=C(C)[C@@H]2C1	138603745	PSJVMHPTSMKIJY-AJNGGQMLSA-N	236.355	2.668	30	1	BFEF	
CC=CC(=O)O[C@@H]1C(=O)C(C)=CC[C@H]1C(C)C	2356395522	QZSAECVXXTUOMH-FZMZJTMJSA-N	236.311	2.666	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@H](C)CC[C@H](C(C)(C)O)C[C@@H]21	2356847586	OXURLMMPMKOJKK-MPPDQPJWSA-N	236.355	2.955	30	1	BFEF	
C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21	13826549	ASEDQXVCNPLEIO-HIFRSBDPSA-N	243.350	2.670	30	1	BFEF	
C=C(C)[C@@H]1CCC(=O)[C@]23CC[C@H](C)[C@@]2(C1)O3	33831027	PVZOTDQMEIOVQO-OIMNJJJWSA-N	220.312	2.869	30	1	BFEF	
CC1=CC2=C(C(C)C)C(=O)C[C@@H](C)C2=C(O)C1=O	44361231	LAGZRKDQPWWRRT-MRVPVSSYSA-N	246.306	2.889	30	1	BFEF	
C#CCN[C@@H](CC)Cc1ccc(SC)cc1	48998366	LQQBIFPYEKWTOI-ZDUSSCGKSA-N	233.380	2.952	30	1	BFEF	in-vivo
COc1ccc(Cl)cc1C#Cc1ccnnc1	587910086	JQVCDJCNJQUGMX-UHFFFAOYSA-N	244.681	2.538	30	1	BFEF	
CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C=O)[C@H]12	2356692479	XECFDRGFRLJDOV-ITGHMWBKSA-N	224.344	2.645	30	1	BFEF	
COc1ccc2[nH]c3c(c2c1)C(=O)C=C(C)C3=O	34375556	GIIYIZNFZVCFLP-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	
C=CCCC[C@]1(C)SC(=O)[C@H](C)C1=O	34617937	JPUQUYACRCHTNA-KCJUWKMLSA-N	212.314	2.580	30	1	BFEF	
C(#Cc1nc2ccccc2[nH]1)c1ccccc1	196873491	YYWWGYAGYUPBBM-UHFFFAOYSA-N	218.259	2.963	30	1	BFEF	
N#Cc1c(C2CC2)[nH]c2cccc([N+](=O)[O-])c12	587646509	DKUQEQSSTNZSCL-UHFFFAOYSA-N	227.223	2.825	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(C(C)=O)c(OC)cc2O1	14511032	IYMJMWNDRCWQPW-LBPRGKRZSA-N	232.279	2.777	30	1	BFEF	biogenic
c1cc(OC2CCCC2)ccc1/N=C1/NCCO1	40918585	RDUGHRFTRSDLBD-UHFFFAOYSA-N	246.310	2.615	30	1	BFEF	
O=C(/C=C/c1ccco1)c1cc(O)cc(O)c1	169699079	RPLOOUGIFOHEFN-ONEGZZNKSA-N	230.219	2.587	30	1	BFEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	15208504	XZXBGGYJQALVAW-ABHRYQDASA-N	238.371	2.891	30	1	BFEF	biogenic
CC[C@H](C)C(=O)OC[C@H]1CCCC[C@H]1C=O	29570140	FFZLWVPCNBASGT-SDDRHHMPSA-N	226.316	2.581	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@@H](O)[C@H]12	14453449	FRDLPOYYWWRSPZ-YISIQTNYSA-N	248.322	2.522	30	1	BFEF	endogenous,in-man
C=C1C[C@]2(OC1=O)[C@@H]1CC[C@H](C1)C2(C)C	101159417	RMHOLYVZMZEYFM-BREBYQMCSA-N	206.285	2.684	30	1	BFEF	
C=CC(C)(C)c1nc2cc3cn[nH]c3cc2[nH]1	587955950	XAHBUEMLLNAQGB-UHFFFAOYSA-N	226.283	2.903	30	1	BFEF	
C=C1CCC[C@]2(C)C=C3OC(=O)C(C)=C3C[C@]12O	14452506	GCSWZEMBYQPKIG-CABCVRRESA-N	246.306	2.625	30	1	BFEF	biogenic
C=C1CC[C@H]2[C@@H]1[C@H](O)[C@@H](C(C)C)CC[C@]2(C)O	34117851	DVEWFLVSAKHJFD-KHMAMNHCSA-N	238.371	2.747	30	1	BFEF	
COc1ccc2c3c([nH]c2c1)C(=O)C=C(C)C3=O	40429905	FBXPHUZRLGTRFW-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	endogenous,in-man
CCOc1ncc(C#Cc2cccc(C)c2)cn1	40975360	LZJPKUYOMGXTBK-UHFFFAOYSA-N	238.290	2.584	30	1	BFEF	in-vivo
N#Cc1cnc(Nc2cc3ccccc3cn2)cn1	73198997	VXZHDZXCQWPUHE-UHFFFAOYSA-N	247.261	2.640	30	1	BFEF	
C=C1[C@@H](O)CC[C@]2(C)CC[C@](O)(C(=C)C)C[C@@H]12	73386619	HMYKTCAHZPOVHL-BYNSBNAKSA-N	236.355	2.811	30	1	BFEF	
C=C(C)[C@H]1CC=C(C)[C@H](O)CCC2=C[C@H]1OC2=O	2356727913	XJUHTEFWFCFCBI-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CO	2356738445	INQBCRWRVGGZER-KYEXWDHISA-N	238.371	2.748	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)C(=O)[C@H]21	2356789151	CYHSMNJMGCQFCD-VMXABPDPSA-N	232.323	2.939	30	1	BFEF	
CC(=O)C=C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C	2356810596	AZBQNLGUMHRVHL-UFGOTCBOSA-N	208.301	2.773	30	1	BFEF	
CC1=CCCC[C@H]1[C@@H]1C=CC(=O)[C@H](C)O1	6037224	JJHADUXKXOHJIL-LOWVWBTDSA-N	206.285	2.645	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@@H]2C	14714057	NGHJSKWBHDRUJT-GZBFAFLISA-N	234.339	2.877	30	1	BFEF	biogenic
O=C1C=CC=C/C1=C1\C=C(c2ccccc2)NO1	100482623	TVJRROBJHLWKIA-QINSGFPZSA-N	237.258	2.512	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@H]2C[C@@H](O)C[C@H](C)[C@]2(C)C1	100778635	MZPGODIAQREELD-BAYHKCFCSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H]3O[C@]3(C)CC[C@@H]12	253917124	GEKKXBNQQCFXAH-KYEXWDHISA-N	248.322	2.762	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1	2356844009	NRPHFDRHUSJRGP-KBUPBQIOSA-N	236.355	2.811	30	1	BFEF	
COc1ccccc1/N=C1/SCCCN1C	13118907	FWVWWBGIUDCCIO-OUKQBFOZSA-N	236.340	2.751	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C	62611956	JPVDGXUSNAEUIC-XUJVJEKNSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
CCO/N=C/CC(=O)c1ccc(OCC)cc1	103165558	UBLXYZCALULEPU-GXDHUFHOSA-N	235.283	2.680	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1cccc(O)c1	1911585251	WWVMHAGYELFMLK-GUOLPTJISA-N	234.295	2.526	30	1	BFEF	
CCC=CC=C[C@@]1(C)OC(C[C@H](C)O)=CC1=O	2356420261	UPZFQAPMUIHLPL-SMDDNHRTSA-N	236.311	2.522	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](O)CC[C@@H]13)C2(C)C	2356532059	FIAWYYNJPDWZIX-CKIKVBCHSA-N	206.329	2.996	30	1	BFEF	
C=CCN1CCC[C@@](C)(c2cccc(O)c2)C1	3637915	PDNXCHZQJQBVIV-OAHLLOKOSA-N	231.339	2.932	30	1	BFEF	
C=C1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C	5552573	SMAWCSOVJJHIOI-DDIVZENXSA-N	248.322	2.659	30	1	BFEF	
CC1(C)C[C@@H]2C(=O)CC[C@H]3O[C@@]3(C)CC[C@@H]21	8681393	UETZJEZFLKASPR-XVMOGABASA-N	222.328	2.949	30	1	BFEF	
C=CCCCC[C@H](O)C=CC#CC#CC#CC	2356391885	HAHFYKDCBFGSGJ-INIZCTEOSA-N	226.319	2.680	30	1	BFEF	
C=C(C)c1c(C)c(=CC)n(C(=C)C)c1=C	2356725311	DXDQPBOQGTZSTP-UHFFFAOYSA-N	201.313	2.531	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(/C)CC[C@@H]12	14453411	XQVSREKNQZKAKU-CCCWWJQISA-N	248.322	2.522	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@H](C)CCC[C@@H]2CC1=O	14493258	XNORMQKITMTNGH-UDZFHETQSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
O=C1ON=C(c2cccs2)/C1=C/c1ccoc1	34800384	ZCXYAKNQZPCDGA-TWGQIWQCSA-N	245.259	2.686	30	1	BFEF	
COc1cc(OC)c2c(c1)OC(=C(C)C)C2=O	85947643	XISYSKLNGHSBJN-UHFFFAOYSA-N	234.251	2.573	30	1	BFEF	
Nc1ccccc1C(=O)/C=C/c1ccncc1	96932251	YQKNFJZTJJTAOW-AATRIKPKSA-N	224.263	2.560	30	1	BFEF	
C=C1CC/C=C/[C@@H](C)C(=O)[C@]2(O)[C@@H]1CC2(C)C	238746428	HHZXYLJYXOHNNF-LWTPWQLASA-N	234.339	2.875	30	1	BFEF	
C(#Cc1ccc2c(c1)OCO2)c1ccsc1	1857632219	WBDBSWZSRJUSPM-UHFFFAOYSA-N	228.272	2.877	30	1	BFEF	
C=C(C)[C@H](C)c1c(O)c2ccccc2n(C)c1=O	14685268	JMBZNSBOSHLXFX-JTQLQIEISA-N	243.306	2.924	30	1	BFEF	biogenic
C=C1Cc2occ(C)c2C(=O)[C@@]2(O)[C@@H](C)CC[C@@H]12	14887517	CKDRPCYJCDMPFO-ZIBATOQPSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
O[C@H]1CCCc2nc(C#Cc3ccccc3)ccc21	28967984	VUDNTKZUIAXLLZ-KRWDZBQOSA-N	249.313	2.851	30	1	BFEF	in-vivo
C=C(C(=O)O)[C@@H]1CC(=O)[C@@]2(C)CCCC(=C)[C@@H]2C1	85849536	KFBQIRUEUFUXRO-HUBLWGQQSA-N	248.322	2.969	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(CO)CC[C@@]12O	2356322821	BSBQRGUFKPLISF-QLFBSQMISA-N	236.355	2.668	30	1	BFEF	
COc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1	61924457	HDOGTZKRTYJUIZ-UHFFFAOYSA-N	244.290	2.647	30	3	BFEF	
C[C@@H]1O[C@@H](CC2=CCCCC2)C=CC1=O	27317139	FWTRHQBBAJFHOA-CMPLNLGQSA-N	206.285	2.790	30	1	BFEF	
C=CCOc1ccc(NC(C)=O)cc1CC=C	84741506	YKEGFYHFNRGLSX-UHFFFAOYSA-N	231.295	2.938	30	1	BFEF	
C#C/C=C\C[C@H](O)[C@@H](O)C/C=C\C/C=C/CC	238755002	IAEFGPNTEIJHNJ-SIDLZLFVSA-N	234.339	2.590	30	1	BFEF	
CN1CCC[C@@H]1CC(=O)C=Cc1ccccc1	2356681705	CQBUTECROSOOEZ-CQSZACIVSA-N	229.323	2.753	30	1	BFEF	
COC(=O)c1cc(C#N)[nH]c1-c1ccc(C)s1	1861735	FJCXLOAHWRZFMY-UHFFFAOYSA-N	246.291	2.710	30	1	BFEF	
Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)[C@@H]1CCC[C@@]21C	238737791	KEGTZXGAJODURK-KYQLBWAOSA-N	246.306	3.000	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)C[C@]12O	6491556	CKGNGZNSTIOFOY-XQLPTFJDSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C=C1CC[C@@H](C(C)C)[C@@H](O)[C@H]2[C@@H]1CC[C@]2(C)O	166949400	ZNMYSAIHYWXIRW-JARUQAPTSA-N	238.371	2.747	30	1	BFEF	
C=C1CC[C@H](C)[C@]2(C)O[C@@H]2[C@@H]2[C@H]1CC[C@@]2(C)O	2356481446	QFGXCNRVHXSGDF-VMCMIOBHSA-N	236.355	2.907	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@H]1CC[C@@H](OC)O1	2356728789	VHOLSJRVSZUCOS-HOTGVXAUSA-N	242.318	2.833	30	1	BFEF	
C=C1CC[C@@]2(C(C)C)O[C@H]2[C@H]2[C@H]1CC[C@]2(C)O	26832512	DHOMMAYDBREASS-AICCOOGYSA-N	236.355	2.907	30	1	BFEF	
C#Cc1cccc(-c2nc3cnccc3[nH]2)c1	586881817	ZQPJTZRNKYDBEV-UHFFFAOYSA-N	219.247	2.606	30	1	BFEF	
C=C1CC[C@H]2C[C@H]1[C@@]21CO[C@@]2(C=C(C)C(=O)O2)C1	2356322980	FGXVVZYSKMLSTK-MYZSUADSSA-N	246.306	2.579	30	1	BFEF	
CCCCC[C@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C	2356378582	QDEZXRSOIDPJTE-BXUZGUMPSA-N	236.311	2.788	30	1	BFEF	
C#CC#CC[C@@H]1O[C@H]1CCCCCC=C	5157717	TVKDYKYMRUCXKP-KBPBESRZSA-N	202.297	2.917	30	1	BFEF	endogenous,in-man
CC(C)C[C@H](C=O)NC(=O)OCc1ccccc1	27620267	SEWLQRPKYMZHDM-CYBMUJFWSA-N	249.310	2.526	30	1	BFEF	
C[C@H]1CC[C@H]2[C@H](C2(C)C)[C@@]2(O)C1=CC(=O)[C@@H]2C	238770588	HKHLLRWQSNCOHC-BLHPFNGSSA-N	234.339	2.565	30	1	BFEF	
C=CC(C)(C)c1nc2cccc(O)c2[nH]1	587955619	RGZOWGAPSXLIEY-UHFFFAOYSA-N	202.257	2.732	30	1	BFEF	
CC=CC(=O)C1=C(C)C[C@@H](O)CC1(C)C	2356480231	UPRXEFYRIACHQZ-SNVBAGLBSA-N	208.301	2.629	30	1	BFEF	
C=CC(C)=CCC[C@]1(C)O[C@@H]1[C@@H]1OC(C)=CC1=O	2356671900	OZGRROGVFLECIW-KFWWJZLASA-N	248.322	2.928	30	1	BFEF	
O=C(/C=C(\CO)c1ccccc1)c1ccccc1	1772606676	YSDMFFBPTVKIEB-RVDMUPIBSA-N	238.286	2.945	30	1	BFEF	
C=C1CC[C@@H](C(C)C)C=CC(=O)CC[C@H]1O	1857762857	SXDSHGDZANTXEL-TZMCWYRMSA-N	222.328	2.875	30	1	BFEF	
CCCCCCCCn1cc2c(N)ncnc2n1	34633669	MPAKAILKZIXZGD-UHFFFAOYSA-N	247.346	2.769	30	1	BFEF	
C=C(C)[C@@H]1Cc2c(ccc(OC)c2[C@@H](C)O)O1	238739404	BBNYZQOGGJAJOL-RNCFNFMXSA-N	234.295	2.628	30	1	BFEF	
CCCCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C	238784560	QDEZXRSOIDPJTE-RISCZKNCSA-N	236.311	2.788	30	1	BFEF	
CC=CC#CC#CCCCOC(=O)C(C)=CC	2356545624	WEROOKXFQNQCNL-UHFFFAOYSA-N	230.307	2.859	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@H](C)C[C@@H]2CC(=O)C(C)=C21	2356585185	GVZVJLJVUHAXOH-FXAINCCUSA-N	248.322	2.969	30	1	BFEF	
C=C1CC[C@@H]2O[C@@H]2[C@H](O)C[C@H]2[C@@H]1CC2(C)C	2356629031	PDHIVSXPZUBJAT-RXGFPQBGSA-N	222.328	2.517	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@@H]2C(C)=CO[C@@H]2C1	2356656851	MCBCRNSGLGHFSE-GBOPCIDUSA-N	248.322	2.762	30	1	BFEF	
C=C(C)CC[C@@]1(C)NC(=O)N(c2ccccc2)N1	99105	OHNILIDMLZKLFE-AWEZNQCLSA-N	245.326	2.793	30	3	BFEF	
COC(=O)[C@H]1CCC[C@@H]2CC(C(C)=O)=C[C@]12C	13300172	QQRBZSIGFUEPRF-BZPMIXESSA-N	236.311	2.501	30	1	BFEF	
[N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1	13558381	LSTCBJQSCNEHLD-YPMHNXCESA-N	243.266	2.780	30	1	BFEF	
C[C@@H]1O[C@@H](CC2=CCCCC2)C=C[C@]12CO2	27430327	MQHSGTAHYXZFMD-YUTCNCBUSA-N	220.312	2.989	30	1	BFEF	
CC(C)CCC1=C(N)C(=O)c2ccccc2C1=O	27709655	NVZQPCXOHLOGSB-UHFFFAOYSA-N	243.306	2.715	30	1	BFEF	
C#C[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](C)[C@@H]2C1	38293199	WLJJVPSVSROSLC-OPDFLTKYSA-N	202.297	2.817	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)CO)C[C@H]12	85756932	SDWGOFYIBUYAQT-KFWWJZLASA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
C=C(C(=O)OC)[C@@H](CCC)[C@H](O)c1ccccc1	473106318	WLLJIWDGHKPMOG-ZIAGYGMSSA-N	248.322	2.866	30	1	BFEF	
C[N+](C)(C)/C=N\c1cccc2c1CCCC2	17250111	DTXRVGFSTOLKIZ-PTNGSMBKSA-N	217.336	2.931	30	1	BFEF	
CC(C)(C)CC#C[C@@H]1C[C@H]1c1c[nH]cn1	29400739	XBRILQZFKNUQAJ-GHMZBOCLSA-N	202.301	2.953	30	1	BFEF	
CC(C)(C)C(=O)/C=C1/C(=O)Nc2ccccc21	40488566	VGCBQOHGDJSUKU-CSKARUKUSA-N	229.279	2.637	30	1	BFEF	
CCCCCCCC[C@H]1C[C@@H](C(=O)O)C(=O)O1	95618087	FMXVFWDIAZJILA-QWRGUYRKSA-N	242.315	2.753	30	1	BFEF	endogenous,in-man
C=C1CC/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O	200733261	KOZHGHBBKHOGEC-HQJYEZFTSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@H](C)[C@]2(O)C1	15208818	VKWOWUKOWUJMKB-NJVJYBDUSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H](C(=O)CO)CC[C@@H]12	34485515	ZKICAUCMQVTPQE-XPCVCDNBSA-N	236.355	2.812	30	1	BFEF	
COc1ccc(/C=N/OCC(C)C)cc1	72182922	ZLIRXGQCWKPZDR-MDWZMJQESA-N	207.273	2.702	30	1	BFEF	
C=C(COC(=O)C(C)C)c1ccc(C)cc1O	14588598	OJQZUKANZQGITH-UHFFFAOYSA-N	234.295	2.913	30	1	BFEF	biogenic
COc1cccc2sc(/N=C\N(C)C)nc12	15923536	YNTJTPGXKRNCHF-GHXNOFRVSA-N	235.312	2.526	30	1	BFEF	
O/N=C(\NC1CCCCC1)c1ccc(F)cc1	72181074	NWODLOQNMNLXHG-UHFFFAOYSA-N	236.290	2.884	30	1	BFEF	
C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@]2(C)[C@@H]1O	102205327	USYWOLRCXBJNMO-YGARTUKASA-N	234.339	2.709	30	1	BFEF	
C#CCN(c1ccncc1)n1ccc2ccccc21	13745942	KUBLGYWISNGZNK-UHFFFAOYSA-N	247.301	2.939	30	1	BFEF	in-vivo
C=C1[C@H]2CC[C@@H]([C@H]2OC)[C@@]1(C)CCC=O	2356353220	JWXGUOJEQFYZNG-VOAKCMCISA-N	208.301	2.583	30	1	BFEF	
C=CC(C)=CCC=C(C)[C@@H]1C(=O)C=C(C)[C@H]1O	2356808665	ZAYDNYGIHXQFGX-HUUCEWRRSA-N	232.323	2.961	30	1	BFEF	
C#CC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1	13682210	RRFLDGUEDAERPR-HNNXBMFYSA-N	241.334	2.665	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(CO)CC[C@H]2[C@H]1CC2(C)C	14920593	PUIHQHPNBOICHY-XPCVCDNBSA-N	236.355	2.909	30	1	BFEF	
C=C1CC[C@@H]2[C@@H]1[C@H](O)[C@@H](C(C)C)CC[C@]2(C)O	34117850	DVEWFLVSAKHJFD-RYPNDVFKSA-N	238.371	2.747	30	1	BFEF	
C=C[C@@H]1CC(=O)c2cc(Cl)ccc2O1	34566202	NZSPSDDRGMTEHM-MRVPVSSYSA-N	208.644	2.860	30	1	BFEF	
CCCC/C=C/C=C/C#CC#C/C=C\CO	49525671	NEGOOEOCQZTKIT-INWOKVTFSA-N	214.308	2.844	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)CC=CC(C)(C)C[C@@H]1O	2356663086	SOTOMHKZAYNRRQ-KBPBESRZSA-N	236.355	2.977	30	1	BFEF	
C=CC[C@@H](Nc1ccc(OC)cc1)C(=O)OCC	8689911	FGBOFQZPEGMEQD-CYBMUJFWSA-N	249.310	2.615	30	1	BFEF	
Nc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1	28564503	BSKPFGWIWCBTQC-RMKNXTFCSA-N	239.274	2.871	30	1	BFEF	
CCCCC[C@H]1C(=O)N(O)C(=O)c2ccccc21	66077586	GFXJHHWGXXPQPP-LLVKDONJSA-N	247.294	2.722	30	1	BFEF	
C=C1CC[C@H](C(C)C)C2=C1CC[C@](C)(O)[C@H]2O	2356397227	JNVKWYZQCUGBOL-UGFHNGPFSA-N	236.355	2.811	30	1	BFEF	
C=CCCC[C@@H](O)C=CC=CC#CC#CC#CC	2356534439	BOTZHDRJVZFZFH-QGZVFWFLSA-N	238.330	2.846	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C(C)C)[C@@H](O)C[C@H]2C	14442523	ADNFCKCPNFGLCH-OSRDXIQISA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
O/N=C/c1nc(-c2cccc3ccccc23)no1	26278800	RPCAPYFUOPPIKH-RIYZIHGNSA-N	239.234	2.698	30	1	BFEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc[nH]1	103216941	RREFXHVMOWTEIH-VOTSOKGWSA-N	242.234	2.819	30	1	BFEF	
C=C[C@@H]1C[C@H](O)[C@H](C(C)(C)O)C[C@@H]1C(=C)C	2356450354	QKVCTWTVHSDDGI-LPWJVIDDSA-N	224.344	2.523	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@@H]2C(C)=CO[C@H]2C1	2356656853	MCBCRNSGLGHFSE-MXYBEHONSA-N	248.322	2.762	30	1	BFEF	
C=C(C)[C@H]1CC(=O)c2cccc3c2[C@H]1OC3=O	2356682363	SKINJSOWAIHVEO-MFKMUULPSA-N	228.247	2.677	30	1	BFEF	
C=C[C@]1(C)C[C@@]2(O)OC(=O)C(C)=C2C[C@H]1C(=C)C	14449929	SZSKOUUYIBMAJD-NILFDRSVSA-N	248.322	2.727	30	1	BFEF	biogenic
C=C1C(=O)OCC[C@@H]1Cc1c(C)cccc1C	14693727	KXYKHKYNFWGGQW-CYBMUJFWSA-N	230.307	2.965	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC[C@@H](C)C[C@H]2CC(=O)C(C)=C21	2356585187	GVZVJLJVUHAXOH-ZHAHWJHGSA-N	248.322	2.969	30	1	BFEF	
COC1=CC(=O)c2ccc3ccccc3c2C1=O	1611275	BTIQIBXDCYXMBX-UHFFFAOYSA-N	238.242	2.749	30	1	BFEF	biogenic,in-vitro
CN1C(=O)[C@](CC=O)(C(C)(C)C)c2ccccc21	5950567	ZSLXJJFXYKBEKK-OAHLLOKOSA-N	245.322	2.536	30	1	BFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CCC1=O	17106861	DINAUSDUEQEZGW-BZEACYEMSA-N	246.306	2.730	30	1	BFEF	
C[C@@H]1C(=O)C=CN2c3ccccc3CC[C@H]12	27206315	FBWAJLPTZNQDAJ-CMPLNLGQSA-N	213.280	2.540	30	1	BFEF	
Clc1cccc(C#Cc2cncnc2)c1	45497380	BYUKCJHVLPJKLQ-UHFFFAOYSA-N	214.655	2.530	30	1	BFEF	in-vivo
CC(C)(C)C#CC(=O)c1ccc([N+](=O)[O-])cc1	70725536	CHPPKMQMNNLSCS-UHFFFAOYSA-N	231.251	2.827	30	1	BFEF	
CC(=O)ON(Cc1ccccc1)c1ccccn1	73168962	GFKDCJSICRZTCZ-UHFFFAOYSA-N	242.278	2.566	30	1	BFEF	
N#Cc1ccc(Oc2cccnc2)cc1F	73314547	UJNLGYHLMLWSIT-UHFFFAOYSA-N	214.199	2.885	30	1	BFEF	
N#Cc1cccc(/C=C/C(=O)c2occc2O)c1	103176786	VAXMVYWWJBUULF-SNAWJCMRSA-N	239.230	2.753	30	1	BFEF	
C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@]3(C)C(=O)C=C[C@@]213	238772837	GFYRIASLJUKILU-VDPPQRJLSA-N	234.339	2.565	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H]4C[C@H]4C[C@@H]3C[C@H]12	2356739237	KSHYBRGJCONCFY-SEPBUCSKSA-N	218.296	2.540	30	1	BFEF	
CC[C@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O	29480239	NYNDTCWPKBQPCE-AJNGGQMLSA-N	234.339	2.853	30	1	BFEF	
O=C(O/N=C/c1cccs1)c1ccccc1	38276653	VRGHYBJYCUKCSY-UKTHLTGXSA-N	231.276	2.939	30	1	BFEF	in-vivo
CSc1ncc(C#Cc2ccc(C)cc2)cn1	40390845	ZYAOPZGGNKXUOQ-UHFFFAOYSA-N	240.331	2.907	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@@H]2C[C@H](O)[C@@H](C)[C@H]1C2	100780416	TZZOUTYFTVJIFX-ZYDPBQMLSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C1	257371472	RQHOQQOEZPFYTD-ZSAUSMIDSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
C#Cc1cccc(-c2nc3cccc(O)c3[nH]2)c1	586878762	AJRYYUVPOXDYSA-UHFFFAOYSA-N	234.258	2.917	30	1	BFEF	
CCCCCCC=CC[C@@H](O)CC(=O)O	2356639865	GZUALOWLHSCENG-LLVKDONJSA-N	214.305	2.739	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CC=C[C@](C)(O)CO	2356755767	RDBBOGWMVIILJJ-ZQDZILKHSA-N	236.355	2.668	30	1	BFEF	
CCCCCCCc1cc(C)cc(=O)n1O	59217516	BHJSVHSYLOKRJP-UHFFFAOYSA-N	223.316	2.907	30	1	BFEF	
N#Cc1ccc(-c2cncc3c2CCC[C@@H]3N)cc1	205705434	KAIKMBLZNQPQSC-INIZCTEOSA-N	249.317	2.956	30	1	BFEF	
Oc1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587953867	VPZSENWJQVRVIF-UHFFFAOYSA-N	234.258	2.668	30	1	BFEF	
C=C1C(=O)C[C@@H]2[C@@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C	101669163	SMAWCSOVJJHIOI-KIGUWFBYSA-N	248.322	2.659	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@@H]2CC(C)(C)C[C@@H]2C1=O	2356334379	FLTXABKFGFSQRI-MYQWFSQQSA-N	234.339	2.709	30	1	BFEF	
C=CC[C@H](Nc1ccc(OC)cc1)C(=O)OCC	8689912	FGBOFQZPEGMEQD-ZDUSSCGKSA-N	249.310	2.615	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(C(C)=O)cc(OC)c2O1	13305900	XTPCJTNOXHWCNY-LBPRGKRZSA-N	232.279	2.777	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)CC[C@@]12O	13585366	AZKRCCHLNBJNOK-NFLZABIOSA-N	248.322	2.666	30	1	BFEF	
N#Cc1cccc(C(=O)/C=C/c2ccncc2)c1	13602146	GNIYFGBBMBXAGL-SNAWJCMRSA-N	234.258	2.849	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H]2C[C@@H](O)C[C@@H](C)[C@]2(C)C1	14450801	MZPGODIAQREELD-VVSAWPALSA-N	236.355	2.955	30	1	BFEF	
C=C1C(=O)ON(C)[C@@H]1c1cccc2ccccc12	40556569	QWWFKOXPGUEVKE-AWEZNQCLSA-N	239.274	2.841	30	1	BFEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O	2356557359	KYCKEGJVFFKZTR-JSGCOSHPSA-N	246.306	2.730	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(CO)C(=C(C)CC[C@@H]2O)C1	2356571091	IMAPJGYQXHREBA-VHDGCEQUSA-N	236.355	2.813	30	1	BFEF	
C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)[C@]3(C)C(=O)C=C[C@]123	34564535	RPAMEABXKIBXSD-KQFRYOBMSA-N	234.339	2.565	30	1	BFEF	
Cc1ccc(OCC#Cc2cccc(C)n2)cn1	38147815	MHGBARKTAMRHHC-UHFFFAOYSA-N	238.290	2.524	30	1	BFEF	
C=C(CCCCCC(=O)O)C(=C)CC(=O)O	95625993	YVOCTABTPCVYNG-UHFFFAOYSA-N	226.272	2.609	30	1	BFEF	in-man
O=C1/C(=C/N2CCCCC2)Oc2ccccc21	101094419	VHFVSIVIUQZYQZ-RAXLEYEMSA-N	229.279	2.589	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)CCCC(=C)[C@]2(O)C1	2356419527	VYURTLPOXNXZPV-QLFBSQMISA-N	236.355	2.813	30	1	BFEF	
C#CC#CCCC=CC=CC(=O)N1CCCCC1	2356586647	JGKXLHHRMGZICC-UHFFFAOYSA-N	241.334	2.528	30	1	BFEF	
O[C@H](c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	38953197	XBZLYTRSFIMWRB-RBSFLKMASA-N	226.275	2.860	30	1	BFEF	
C=C(C)C(=O)C[C@@]12OC(=O)C=C(C)[C@@H]1CC[C@@H]2C	1857629887	JARATYWUMQSVOZ-HUBLWGQQSA-N	248.322	2.810	30	1	BFEF	
C[C@@H]1C[C@H]2[C@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475927	USYWOLRCXBJNMO-FDHZTJNISA-N	234.339	2.709	30	1	BFEF	
CN1C(=O)/C(=N\c2ccccc2)c2ccccc21	34409395	LUEXNLDVPSVDKD-PEZBUJJGSA-N	236.274	2.784	30	1	BFEF	
CCC(=N\O)/C(C)=C/c1ccc(OC)nc1	49035311	PXDWCZGBDFEEIA-DTCTWCMCSA-N	220.272	2.734	30	1	BFEF	
C/C(=N\c1ccccc1)C1=C(O)O[C@H](C)C1=O	13468347	KRZFCASOTAPZCN-MBBDXHFBSA-N	231.251	2.536	30	1	BFEF	
CCCCCCCN(C)CCc1c[nH]cn1	44323837	GDWQJZBKLATJOR-UHFFFAOYSA-N	223.364	2.854	30	1	BFEF	
C=C(C)[C@H]1C(=O)C=C(C)[C@@]2(O)CC[C@@H](C)C[C@H]12	238748688	HOLIHXDZFDKQLT-LTZCYQRMSA-N	234.339	2.875	30	1	BFEF	
CC1=CC(=O)[C@@]2(C[C@@H]1O)[C@H](C(C)C)CC[C@H]2C	2356326620	XOAZRNUUCGPXHS-UKTARXLSSA-N	236.355	2.955	30	1	BFEF	
CC(C)=C[C@@H](O)CC=C1CC=CC(=O)C1	2356460431	VBDLCTKLBRREAO-ZDUSSCGKSA-N	206.285	2.549	30	1	BFEF	
CC1(C)C=C2C(=CC(=O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1	14442554	QPOZXRYBUZKPPP-AMFBXLIHSA-N	232.323	2.629	30	1	BFEF	
CC1=CC(=O)[C@]2(C[C@@H]1O)[C@@H](C)CC[C@H]2C(C)C	2356326616	XOAZRNUUCGPXHS-PWNZVWSESA-N	236.355	2.955	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(C)=CC[C@@H]12	2356738545	TXXSOUFHWOHCLV-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
CC(=Nc1ccc(Cl)cc1C#N)N(C)C	2356856197	RYLUHEIXIBPTFI-UHFFFAOYSA-N	221.691	2.823	30	1	BFEF	
O[C@@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	169705205	XBZLYTRSFIMWRB-ZNMIVQPWSA-N	226.275	2.860	30	1	BFEF	
C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO	238740207	RIYUSAKJWZXQID-ZQDZILKHSA-N	238.371	2.750	30	1	BFEF	
C=C1C(=O)O[C@H]2CC(C)=CCCC(CO)=CC[C@H]12	2356475293	XEAAWSHNKCFYSB-KGLIPLIRSA-N	248.322	2.523	30	1	BFEF	
CC1=C2[C@@H]3[C@@H](CCC3(C)C)[C@H](C)[C@]2(O)CC1=O	14455664	WQXRIIGKUINWOC-WIHQQPEOSA-N	234.339	2.709	30	1	BFEF	
CO/N=C1/CCN2CC[C@]3(CCCC3(C)C)[C@H]12	143990574	RLRGIDPTOZXDAP-AWJPDWBMSA-N	236.359	2.663	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]23O[C@]2(C1)[C@@H](C)C[C@H]3O	1857644108	PBNBKBMAPWXHFR-TVDPOAAXSA-N	236.355	2.907	30	1	BFEF	
CC[C@H](C)NC(C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356485335	BTZAUNXBRRRYSC-FWDPORAESA-N	221.344	2.894	30	1	BFEF	
C=CCCC=CC=CC#CC#C[C@H](O)CC	2356632709	PPECZXSSUPUVQR-OAHLLOKOSA-N	214.308	2.843	30	1	BFEF	
Cc1ccc(N)c(C#Cc2cc(F)cc(F)c2)n1	3821211	IOSCMJDURLQTGT-UHFFFAOYSA-N	244.244	2.650	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1	15265115	RQHOQQOEZPFYTD-ARILJUKYSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
C=C1C(=O)C=C[C@@]2(CO)CC[C@@H](C(=C)C)C[C@H]12	34570295	AOOKMWKTMLYYLW-UMVBOHGHSA-N	232.323	2.653	30	1	BFEF	
C=C1CC[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@@H]1O	40872437	DQLZODFYAUOOHY-XLWJZTARSA-N	238.371	2.747	30	1	BFEF	
C[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	100779250	MSSWKGZMPUXALD-OXIQGZBJSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12	238779429	RSWVMZKBKXVEIB-FNTRQBMGSA-N	232.323	2.786	30	1	BFEF	
N#Cc1ccc(CCc2ccncc2)cc1	1857591250	JPLAXPXGBBQGKM-UHFFFAOYSA-N	208.264	2.738	30	1	BFEF	
CC(=O)C=C[C@@H]1CC(C)(C)C[C@H](C)C1=O	2356619539	JWDKMWGLQKDKBL-GXSJLCMTSA-N	208.301	2.773	30	1	BFEF	
Oc1[nH]c2ccccc2c1/C=N/N1CCCCC1	8682373	BVWAKSKHKFCYJZ-XNTDXEJSSA-N	243.310	2.693	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)CC(=O)C[C@@H]2CO	85912821	YKAYVNCAHDGJNI-RMRHIDDWSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
C=C1CC[C@@]2(O)C[C@@H]1[C@@]2(C)[C@H](O)CC=C(C)C	238781686	ASWZAXPFBDEXHZ-LJISPDSOSA-N	236.355	2.811	30	1	BFEF	
C=C1C[C@H]2O[C@H]1CC[C@]1(C)[C@@H](O)CC(C)(C)[C@H]21	2356409206	BMWLJIHBTMXKRV-WHRXGGIHSA-N	236.355	2.907	30	1	BFEF	
CCCCCCC=CC[C@H](O)CC(=O)O	2356639866	GZUALOWLHSCENG-NSHDSACASA-N	214.305	2.739	30	1	BFEF	
N#C[C@H]1CC[C@@]2(N)c3ccccc3CC[C@H]2C1	26158733	JHFOQJCVWOWXOY-WHOFXGATSA-N	226.323	2.727	30	1	BFEF	
N#C[C@H]1CC[C@]2(N)c3ccccc3CC[C@H]2C1	26158741	JHFOQJCVWOWXOY-CORIIIEPSA-N	226.323	2.727	30	1	BFEF	
CC1=CCCC[C@@H]1[C@H]1C=C[C@@]2(CO2)[C@H](C)O1	27430023	HKMFURKHQJMEMJ-IGQOVBAYSA-N	220.312	2.845	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@](O)(C(C)C)C[C@@H]12	34519719	SWIPEIJPNVNEPT-GBJTYRQASA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)C[C@H]2C	62611976	CEVNHRPKRNTGKO-QKGCVVFFSA-N	236.355	2.955	30	1	BFEF	in-man
N#C[C@H](c1ccccc1)[C@H]1CN2CCC1CC2	95588362	GZWBPBAFHZMUEH-CABCVRRESA-N	226.323	2.636	30	1	BFEF	
COc1ccc(/C=N\c2ccncc2)cc1OC	103275598	UVPYUZVZRJVRPM-YBEGLDIGSA-N	242.278	2.849	30	1	BFEF	
C#CCOc1ccnc2cc(Cl)ccc12	2178320155	LNUDXHKJOPZUPX-UHFFFAOYSA-N	217.655	2.900	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1cc(F)cc(F)c1	221255730	BMHFJLBOSWJAMW-AUWJEWJLSA-N	213.227	2.693	30	1	BFEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2CC=C(C)CCC1=O	2356461065	USQSHXAIPZHJMS-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	
CCOC(=O)c1cc(C#N)[nH]c1-c1ccsc1	1657557	JFFCQHWBNOXQCT-UHFFFAOYSA-N	246.291	2.792	30	1	BFEF	
COc1cc(O)cc2c1[C@@]1(C=CC(=O)CC1)CC2	13383056	INYHBBQIKOOHDX-OAHLLOKOSA-N	244.290	2.504	30	1	BFEF	biogenic
Cc1oncc1C(=S)Nc1ccc(C#N)cc1	26280454	MPPALKMLXLRVOS-UHFFFAOYSA-N	243.291	2.642	30	1	BFEF	
N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1	66078097	LVXAMCKZCLWWTF-UHFFFAOYSA-N	246.241	2.693	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cncnc1	587909981	GCRBBAPYEFYJCX-UHFFFAOYSA-N	244.681	2.538	30	1	BFEF	
C=C(C)[C@H](O)C=Cc1ccccc1OC	1857622539	WSZSSUOYHWIWKN-GFCCVEGCSA-N	204.269	2.645	30	1	BFEF	
C=C1[C@H]2[C@@H](C[C@@H]3CCC(C)(C)[C@H]32)C[C@H]1O	2356789353	DDVRHYHRLLWKCP-IEECTRCBSA-N	206.329	2.996	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	2356799348	UIXOARANDHIDJF-CRTLLFTMSA-N	234.339	2.565	30	1	BFEF	
COc1ccc2cc(C#N)c(NC(C)C)nc2c1	20105114	RQZBJQXOIQSDLD-UHFFFAOYSA-N	241.294	2.935	30	3	BFEF	
C=C1CC[C@H](C(=C)C)[C@H]2C=C(CCC1=O)C(=O)O2	14619456	XUDVAHPYULHLEB-TZMCWYRMSA-N	246.306	2.730	30	1	BFEF	biogenic
CN[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1	38436441	OWJCWMVVFCUPBX-RYUDHWBXSA-N	239.322	2.895	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H]12	238772922	XJHMNKQRSRSCRT-KUKYZQSUSA-N	248.322	2.522	30	1	BFEF	
CC[C@@H](C)CNC1=CC(=O)c2ccccc2C1=O	1911585883	XKAVSYOIBOZWSW-SNVBAGLBSA-N	243.306	2.585	30	1	BFEF	
C=C1CO[C@@H]2C=C3CCC[C@H](C)[C@]3(C)C[C@]12O	2356523633	ZBMRWWPJIKJAJU-PUPMMZHASA-N	234.339	2.829	30	1	BFEF	
C=C1C(=O)C=C[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12	14452415	QJVGVRZZNZSYMG-JMSVASOKSA-N	246.306	2.745	30	1	BFEF	biogenic
CC(=O)N(O)c1ccc(C=C(C)C)cc1	27717880	PBRWHLXCIVOGFD-UHFFFAOYSA-N	205.257	2.852	30	1	BFEF	
Cc1nc(/C=C/C(=O)/C=C/c2coc(C)n2)co1	103248383	OCXSXXILEXNCAR-GGWOSOGESA-N	244.250	2.575	30	1	BFEF	
CC(C)OC(=O)/C=C/C(=O)C1CCCCC1	1857617758	CBVXCPGPBPCJNL-CMDGGOBGSA-N	224.300	2.644	30	1	BFEF	
CC1=C2C[C@]3(C)C(=CC(=O)C[C@@H]3C)C=C2OC1=O	2356776212	UUHIOHRKWZKCRA-AYVTZFPOSA-N	244.290	2.689	30	1	BFEF	
CC(C)=C/C=C1\O[C@H]2CC(C)=CC(=O)[C@H]2[C@]1(C)O	13377409	GNWNPLBSEQDDQV-QKZIENHHSA-N	248.322	2.522	30	1	BFEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2[C@@H]2[C@@H](CC1)[C@]2(C)CO	14443100	XJNJKJKMYNGWRW-BBYPGIKZSA-N	234.339	2.566	30	1	BFEF	biogenic
CCOC(=O)c1ccc(NCCCC#N)cc1	29216995	ITMMPOGLJZVGTR-UHFFFAOYSA-N	232.283	2.579	30	1	BFEF	
C/C=N\N(CCC#N)c1nc2ccccc2o1	29468451	RNZAONTXJGZGIB-VVHNFQOZSA-N	228.255	2.554	30	1	BFEF	
COC(=O)CC[C@@]1(C)[C@@H]2CC[C@@]1(C)/C(=N/O)C2	31871362	XCEOSCOLLDESRH-VUXTWNGDSA-N	239.315	2.596	30	1	BFEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@@H]2[C@H]1CC[C@H]2C(C)=O	257456033	JNIVOKDEGVTPPC-VQJWOFKYSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
C=C1[C@H](O)C[C@@H]2[C@@]3(C)C[C@@H]3[C@H]3C[C@@]12C3(C)C	2356471301	OEBQIJYZRYBJPY-RJHCMKNPSA-N	218.340	2.996	30	1	BFEF	
C=C(C)[C@H](O)/C=C/c1cccc(OC)c1	7992236	VYZGTIRXPSFICE-SBDDDAINSA-N	204.269	2.645	30	1	BFEF	
C[C@H]1C(=O)C=CN2c3ccccc3CC[C@H]12	27206310	FBWAJLPTZNQDAJ-ZYHUDNBSSA-N	213.280	2.540	30	1	BFEF	
CC(C)=CC(=O)C[C@@]12C[C@@H](C[C@H](O)[C@@H]1C)[C@H]2C	2356553705	BNPKNKLQDUQNLJ-FMKNKJFCSA-N	236.355	2.955	30	1	BFEF	
C=C1CC=C[C@@]2(C)CC=C(C(C)C)C(=O)[C@@]12O	14452542	AYPBNCOWNGJMTJ-GJZGRUSLSA-N	232.323	2.795	30	1	BFEF	biogenic
C=C(C)C#Cc1c(OC)cc(OC)c(O)c1C	205713524	HLQDPYGDTHAJTB-UHFFFAOYSA-N	232.279	2.645	30	1	BFEF	
C[C@@H]1CCC=C2C(=O)C=C[C@H]([C@@]3(C)CO3)[C@]21C	2356660441	MFELRXPRKQWSKK-QZKOUSHUSA-N	232.323	2.893	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C(C)C)C[C@@H](O)[C@H]2C	2356775845	OWUULLGACRJNPQ-COMQUAJESA-N	236.355	2.955	30	1	BFEF	
C=CCCC[C@H]1O[C@@H]1/C=C/C#CC#CC#CC	15274051	TWFPPJZBGHLAMD-XRZYUTHKSA-N	224.303	2.696	30	1	BFEF	
CCCCCCC[C@H](O)C[C@@H]1CCC(=O)O1	85966544	YVBBRRDESNXXTK-RYUDHWBXSA-N	228.332	2.804	30	1	BFEF	
C=C1CC[C@@H]2CC(=O)O[C@@H]2[C@H]2C(=C)CC[C@H]12	2356480218	UJGMDAQQYTWITM-RFHZTLPTSA-N	218.296	2.851	30	1	BFEF	
C=C1CCC(C(C)(C)O)=C[C@@H]2[C@H]1CC[C@]2(C)O	2356742110	SYQJVLQILKBDAA-GUTXKFCHSA-N	236.355	2.811	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C(=O)CC[C@@H](C)[C@@H]2C1	14452638	SIMDYOBAKHHYEQ-SQLGEJSKSA-N	236.355	2.955	30	1	BFEF	biogenic
C=C1CCC[C@@]2(C)CC[C@@](O)(C(=C)CO)C[C@@H]12	85756927	SDWGOFYIBUYAQT-KKUMJFAQSA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
C#CCN(CC[18F])[C@H](C)Cc1ccccc1	102908080	ZKSBNFGJRLFTMX-JFWROOKGSA-N	218.306	2.522	30	1	BFEF	
CCCCCC/C=C\CCOS(=O)(=O)O	210933189	WSBCIWCIAPMFLY-FPLPWBNLSA-N	236.333	2.723	30	1	BFEF	in-vitro
O=Cc1ccc(N/N=C\c2ccc(O)cc2)cc1	238787885	YLWMWIDVEMNSMX-DHDCSXOGSA-N	240.262	2.651	30	1	BFEF	
CC[C@@]1(O)CC(C)=C(c2ccccc2)C1=O	2356403561	NKRKWZPVXARWRC-CQSZACIVSA-N	216.280	2.574	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21	14952479	KTEXNACQROZXEV-YUKVIWMZSA-N	248.322	2.762	30	1	BFEF	
C=CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1	27299844	LOKQDUJIZKOTDN-UHFFFAOYSA-N	226.283	2.703	30	1	BFEF	
C=CCN1C[C@H]2C[C@]2(c2ccc(C)cc2)C1	101781123	WNFJMANZFHWBJK-HUUCEWRRSA-N	213.324	2.754	30	1	BFEF	
N#Cc1ccc(-c2cccc3nccn23)cc1	61902262	XPTHEEIIXRKMGC-UHFFFAOYSA-N	219.247	2.873	30	3	BFEF	
CC1=COC2=C(C)C(=O)C(=O)c3cccc1c32	28565032	YREHARQHCMLSJF-UHFFFAOYSA-N	226.231	2.574	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1	40876053	LGKGTMWCBFNQHP-KJWHEZOQSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
CCc1c(CC#N)[nH]c2cccc([N+](=O)[O-])c12	587646710	IJSNVILKTKRFED-UHFFFAOYSA-N	229.239	2.705	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C3CC(=O)C[C@H]12	14619687	UARTZADUMKNODM-UMVBOHGHSA-N	246.306	2.564	30	1	BFEF	biogenic
O=C(NO)c1cc2ccc(Cl)cc2s1	14980438	DJTXCACFMWXOPY-UHFFFAOYSA-N	227.672	2.674	30	1	BFEF	
O=c1c2ccccc2sn1/N=C/c1ccco1	38998786	XVGLCFDLSPMSHD-MDWZMJQESA-N	244.275	2.538	30	1	BFEF	
CCCOCC/N=C1\Nc2ccccc2[C@@H](C)N1	29131086	WFUZTEQWAJXXOA-LLVKDONJSA-N	247.342	2.545	30	1	BFEF	
CCc1[nH]c2cccc([N+](=O)[O-])c2c1C#N	587647460	XZJHRRFWUQGKBJ-UHFFFAOYSA-N	215.212	2.510	30	1	BFEF	
C#Cc1cccc(/N=C/c2cc(C#N)ccc2O)c1	1857561887	LJRGNNJKQODUEX-WOJGMQOQSA-N	246.269	2.996	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@@H](C)C(=O)C[C@@H]12	2356735504	DITQGYNPDBFKPS-POQQGIQPSA-N	236.355	2.812	30	1	BFEF	
CC1(C)C[C@H]2C(=O)CC[C@@H]3O[C@]3(C)CC[C@H]21	3978554	UETZJEZFLKASPR-KOXOONSLSA-N	222.328	2.949	30	1	BFEF	endogenous,in-man
C=C(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1	15265113	RQHOQQOEZPFYTD-NJVJYBDUSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@@H](O)CO	38255115	WDLXFYPOVHBBJC-IKSZGEOFSA-N	238.371	2.748	30	1	BFEF	
O[C@H](c1ccccc1)[C@@H]1O[C@H]1c1ccc(F)cc1	221252661	RAAJMNAHIFRONW-ILXRZTDVSA-N	244.265	2.999	30	1	BFEF	
C=C(CN(C)C)c1nc2ccc(F)c(C)c2[nH]1	587189543	BAKXSRZJULYDDI-UHFFFAOYSA-N	233.290	2.585	30	1	BFEF	
CC(=O)C=C(C)Nc1ccc(N(C)C)cc1	2356355976	XHOBRAGAQDUEJP-UHFFFAOYSA-N	218.300	2.657	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)[C@@H](O)C=CC(=C)[C@H]2C1	14452406	GQPOONXHFROSAO-XFMPKHEZSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
CC(C)Cc1ccc(/C=C/C(=O)N(C)O)cc1	26247923	JYEGBVJYCGZRIW-CMDGGOBGSA-N	233.311	2.746	30	1	BFEF	
O=Cc1ccc(N/N=C/c2ccccc2)cc1	145536640	NATIOTXBZQOYMI-XNTDXEJSSA-N	224.263	2.945	30	1	BFEF	
C=C1CC=C[C@]23CO[C@H]1[C@H]2[C@H](C(C)C)CC3=O	238782708	VXMUIEOMNCELCU-ZGKBOVNRSA-N	232.323	2.749	30	1	BFEF	
CC1=C2[C@@H]3CC(C)(C)C[C@@H]3[C@@H](O)[C@@]2(C)CC1=O	14455717	MCUHUORHNRBSNW-JLBHGKSJSA-N	234.339	2.709	30	1	BFEF	biogenic
C(=N/c1nc2ccccc2[nH]1)\c1ccncc1	71295311	NWKTVIQDYUPVFT-OQLLNIDSSA-N	222.251	2.709	30	1	BFEF	
C#CCOCc1ccccc1C(F)(F)F	957622786	XDWPRYJOUVHWFX-UHFFFAOYSA-N	214.186	2.855	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)CC[C@H]12	2356631238	WBBCIKNHTYTDRA-ZKYQVNSYSA-N	248.322	2.810	30	1	BFEF	
CC1=C2CC[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)[C@]2(C)CO	14443117	FFODVFHYFVHCLI-IJWWQBRXSA-N	234.339	2.566	30	1	BFEF	biogenic
C=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@@H]2C	14714049	JPVDGXUSNAEUIC-ZOWXZIJZSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
O=C1C=CO[C@H](/C=C/c2ccccc2)C1	38350745	FZAHUWLRLKATJP-KTRBRXNASA-N	200.237	2.572	30	1	BFEF	
CC1=C(O)C(=O)[C@]23C(=O)[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	238789154	JSYQPAIDLVPBDA-KUQMGEPRSA-N	248.322	2.659	30	1	BFEF	
C=CC(C)(C)c1nc2cccc(C(=O)O)c2[nH]1	587954789	FTORZJKKOVHXLL-UHFFFAOYSA-N	230.267	2.725	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@@H]2C(=CC(C)(C)[C@@H]2O)C1=O	2356334347	DVMVFVWJQBBCHF-KYOSRNDESA-N	232.323	2.629	30	1	BFEF	
CC(C)=C1Oc2ccc([C@H](C)O)cc2C1=O	14451225	ROWWZMMEUAEBOW-QMMMGPOBSA-N	218.252	2.609	30	1	BFEF	biogenic
Cc1[nH]nc2c1[C@@H](C)C1=C(CC(C)(C)CC1=O)N2	95873082	BIYAZNGCRGXNLF-SSDOTTSWSA-N	245.326	2.890	30	1	BFEF	
CC(C)=CC(=O)C[C@@]12C[C@@H](C[C@H](O)[C@@H]1C)[C@@H]2C	2356553708	BNPKNKLQDUQNLJ-ZZVJUGKHSA-N	236.355	2.955	30	1	BFEF	
Cc1ccc(C)c(N=C2CCCN2C)c1C#N	2356851319	QGGWQHCIFBNOMV-UHFFFAOYSA-N	227.311	2.931	30	1	BFEF	
CCON/C=N/c1cc(C)c(OCC)c(C)c1	5862992	RGBIPNZGCJIXAJ-UHFFFAOYSA-N	236.315	2.903	30	1	BFEF	
CC(=O)C1=CC=C/C1=N\Nc1ccccc1	17258302	KDBBHGQEKHITEO-FYWRMAATSA-N	212.252	2.540	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@@H]12	2356559201	ACDBVOJKXAGTJM-JLNYLFASSA-N	248.322	2.762	30	1	BFEF	
C=C(C)[C@H]1Cc2cc(C(C)=O)cc(OC)c2O1	13305903	XTPCJTNOXHWCNY-GFCCVEGCSA-N	232.279	2.777	30	1	BFEF	biogenic
CCCC(=O)C1=C(C)C[C@H](O)CC1(C)C	14487658	OCBWQJKGPDIYQJ-JTQLQIEISA-N	210.317	2.853	30	1	BFEF	biogenic
CC#CC#CCCCC/C=C/C(=O)NCC(C)C	15146238	RYVZYACBVYKUHD-OUKQBFOZSA-N	245.366	2.902	30	1	BFEF	
C=C1CC[C@H]2[C@H](C1)[C@@](O)(C(C)C)CC[C@]2(C)O	238731943	CINDRKBXFXDHMX-AJNGGQMLSA-N	238.371	2.891	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1	257371470	RQHOQQOEZPFYTD-MRLBHPIUSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
CC(C)C1=C2C[C@H](CO)CC[C@H]2[C@H](C)CC1=O	2356666281	KHZOWMIRUOSWHN-UTUOFQBUSA-N	236.355	2.957	30	1	BFEF	
Cc1cc(C#N)ccc1-c1cnn2c1CCC2	1857638414	OGDGVHQEADTPKS-UHFFFAOYSA-N	223.279	2.676	30	1	BFEF	
C/C=C\C#CC#C/C=C/COC(=O)CC(C)C	13433395	FPIBENZMUTVCEK-JWPKELMXSA-N	230.307	2.715	30	1	BFEF	endogenous,in-man
C=CCSc1nncc2c(C)nc(CCC)n12	29462543	ASXTVLAHACXHMH-UHFFFAOYSA-N	248.355	2.663	30	1	BFEF	
CS/C=C/C#CC(=O)c1ccccc1	238776306	FVLHLTHPRFIJEO-UXBLZVDNSA-N	202.278	2.749	30	1	BFEF	
CCCCCC/C(C)=N\N=C1/NC(=O)CS1	299822052	NXPIKKCXVRVDDN-LCYFTJDESA-N	241.360	2.552	30	1	BFEF	
C#C[C@@H]1CC[C@]2(C)[C@@H](O)C=CC(=C)[C@H]2C1	14614945	QALHSZMWMIPGOE-MQYQWHSLSA-N	202.297	2.529	30	1	BFEF	biogenic
C=C1[C@H]2CC[C@@]13[C@@H](C)C(=O)[C@H](O)[C@H](C)[C@@]3(C)C2	211996148	QDTSSRCDTBHKAG-XISXQVBMSA-N	234.339	2.565	30	1	BFEF	
CC(=O)C=CC1=C(C)C(=O)CCC1(C)C	2356385449	OBHGOXFSRVNKBS-UHFFFAOYSA-N	206.285	2.837	30	1	BFEF	
C=C1[C@@H](C)C[C@@H]2C[C@@]1(C)CCC1=CC(=O)O[C@@]12O	34507778	SGZIOSXTKWBXTJ-FFFUXKDYSA-N	248.322	2.561	30	1	BFEF	
COC1=CC(=O)S[C@]1(C)Cc1ccccc1	13609122	AVIKPZULNVHLGA-CYBMUJFWSA-N	234.320	2.792	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)CC=C(C)[C@@H]2C1	15206319	RZXDLERTBFMFMU-CBBWQLFWSA-N	236.355	2.668	30	1	BFEF	biogenic
CN1CCC/C1=N\CC[C@@H]1CNc2ccccc21	26394272	IZESAERIPQADJP-IUDBQGPFSA-N	243.354	2.710	30	1	BFEF	
CC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1	84731094	GSBDMXMGXBSJIW-UHFFFAOYSA-N	246.269	2.556	30	1	BFEF	
CCO/N=C/CC(=O)c1ccc(C)cc1	101638321	ZTKUPRAQHKTPFV-UKTHLTGXSA-N	205.257	2.590	30	1	BFEF	
C=CCN1C[C@@H]2C[C@@]2(c2ccc(C)cc2)C1	101781126	WNFJMANZFHWBJK-GJZGRUSLSA-N	213.324	2.754	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]2[C@H]1O	141032835	YYJZEVFUWRXYOT-QKGCVVFFSA-N	238.371	2.747	30	1	BFEF	
CC#CC#CC#CC=CC=CCCCCCO	2356585792	CFGBAIRVCVIHCZ-UHFFFAOYSA-N	226.319	2.682	30	1	BFEF	
CCON/C=N/c1ccc(OCC)cc1C	5863238	UPYYBPGDNUGMQW-UHFFFAOYSA-N	222.288	2.595	30	1	BFEF	
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O	6003308	CGHVUSLIWOGTID-GXTWGEPZSA-N	246.262	2.563	30	1	BFEF	biogenic
CO/C(=N\O)c1ccc2ccccc2c1	27653552	NPYSDRDCYQVSLC-SEYXRHQNSA-N	201.225	2.622	30	1	BFEF	
C=C1CC[C@H]2O[C@@]2(CO)CC[C@@H]2[C@@H]1CC2(C)C	35029318	PUIHQHPNBOICHY-RGCMKSIDSA-N	236.355	2.909	30	1	BFEF	
C=C[C@@H](C)[C@@H]1OC(=O)c2cc(OC)cc(OC)c21	45194544	REDMJMNSWHJJAD-OQPBUACISA-N	248.278	2.737	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)CC=C(C)[C@H]2C1	85756841	RZXDLERTBFMFMU-APIJFGDWSA-N	236.355	2.668	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc(O)c(F)c1F	1772571041	WKHLWZPQSJPGFD-UHFFFAOYSA-N	234.205	2.548	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	14451510	MXMPLGVCLCXRPF-ZLDLUXBVSA-N	248.322	2.969	30	1	BFEF	biogenic
CC1=CCCC[C@@H]1[C@H]1C=C[C@]2(CO2)[C@H](C)O1	27429735	HKMFURKHQJMEMJ-FQUUOJAGSA-N	220.312	2.845	30	1	BFEF	
CCOC(=O)[C@]1(CCCCc2ccccc2)CO1	40801501	MCSXZQIOJBOPDJ-HNNXBMFYSA-N	248.322	2.732	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCCC(C)=C[C@H](O)[C@H]12	2356628430	SOKJNXZUHIWBPW-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C[C@@H]2C1=CC(=O)[C@@H]2C	2356847584	OXURLMMPMKOJKK-DCQANWLSSA-N	236.355	2.955	30	1	BFEF	
Cc1ccc(N)c(C#Cc2cccc(F)c2)n1	3821210	SMDCSNKFFKCUDO-UHFFFAOYSA-N	226.254	2.511	30	1	BFEF	
CC1=CC(=O)c2c(C)cc3oc(=O)c(C)c-3cc21	14619519	VNKUJZXHKKCWCV-UHFFFAOYSA-N	240.258	2.961	30	1	BFEF	biogenic
COc1nsc(Nc2ccccc2)c1C#N	40568465	HOMILKDLUZMRBS-UHFFFAOYSA-N	231.280	2.767	30	1	BFEF	
C=C1C(=O)O[C@H](C)C[C@@H]1c1ccccc1OC	45253593	RBWQIKWOOAVWMZ-SKDRFNHKSA-N	232.279	2.670	30	1	BFEF	
N#C[C@@H]1CC[C@]2(N)c3ccccc3CC[C@@H]2C1	169368800	JHFOQJCVWOWXOY-UXIGCNINSA-N	226.323	2.727	30	1	BFEF	
C=C1CC[C@@H]2O[C@]2(CO)CC[C@@H]2[C@H]1CC2(C)C	13383785	PUIHQHPNBOICHY-XFMPKHEZSA-N	236.355	2.909	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	14619393	FPCQVGOUFYTXFX-ABAIWWIYSA-N	246.306	2.889	30	1	BFEF	endogenous,in-man
C=C1CC[C@]23O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2[C@@H]13	39020797	FPCDZVJZOZOVPM-PAPYEOQZSA-N	246.306	2.516	30	1	BFEF	
N#Cc1cc2ccncc2n2c1nc1ccccc12	49808045	USOASWDCZRZEGH-UHFFFAOYSA-N	244.257	2.907	30	1	BFEF	
C=C(C)[C@H]1CCC(=O)[C@]23CC[C@@H](C)[C@@]2(C1)O3	103580365	PVZOTDQMEIOVQO-ZMJPVWNMSA-N	220.312	2.869	30	1	BFEF	biogenic,in-vitro
C#CCN1C[C@@]2(c3cccc(O)c3)CCC[C@H]1C2	169317672	CPXWSBFWECHPBC-GOEBONIOSA-N	241.334	2.521	30	1	BFEF	
C/C=C\C#C/C(=C\C=C/C(=O)OC)SC	238749306	AJETYWZVYZWNNH-OBOLIWSASA-N	222.309	2.542	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C(C)=O)[C@@H]2[C@@H](C(C)C)C[C@H]1O	85887582	JNIVOKDEGVTPPC-XLWJZTARSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
Cc1n[nH]c(O)c1N=Nc1ccccc1C#N	253916495	HCBZDKLRXHEABD-UHFFFAOYSA-N	227.227	2.711	30	1	BFEF	
C=C1[C@H]2CC[C@H](C(C)=O)[C@@H]2[C@@H](C(C)C)C[C@H]1O	257456031	JNIVOKDEGVTPPC-KJWHEZOQSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
C#CCCCCC[C@@H]1c2c(cnn2C)CCN1C	963953999	FPZPVMXWEPTKBA-CQSZACIVSA-N	245.370	2.533	30	1	BFEF	
CC(=O)C=CC1=C(C)C[C@@H](O)CC1(C)C	2356507787	HFRZSVYKDDZRQY-LLVKDONJSA-N	208.301	2.629	30	1	BFEF	
CN(O)C(=O)/C=C/c1cccc2ccccc12	28096381	AQTNKWXWVAWKHS-MDZDMXLPSA-N	227.263	2.701	30	1	BFEF	in-vivo
C=C(C)c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3	29308208	LJAQOESSBAOGMS-UHFFFAOYSA-N	241.294	2.826	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@H]12	523041569	ACDBVOJKXAGTJM-ONHRUEAPSA-N	248.322	2.762	30	1	BFEF	biogenic
C#Cc1cccc(-c2nc3cncc(C)c3[nH]2)c1	586880306	MMYNVSWWMBZIDU-UHFFFAOYSA-N	233.274	2.915	30	1	BFEF	
CCCCc1ccc(C(=O)/C=C(\O)C(=O)O)cc1	1857643916	KPKAVDZEJPWMSW-LCYFTJDESA-N	248.278	2.738	30	1	BFEF	
C#CC[C@](O)(c1ccccc1)c1ccco1	2356283862	DZTZJTITTXXMIU-AWEZNQCLSA-N	212.248	2.539	30	1	BFEF	
C=C1CCC=C[C@H](C)C(=O)[C@]2(O)[C@@H]1CC2(C)C	2356468545	HHZXYLJYXOHNNF-YWPYICTPSA-N	234.339	2.875	30	1	BFEF	
CCCC#CC#C/C=C/COC(=O)CC(C)C	13433953	UDIRAPQFRHJGTQ-ZHACJKMWSA-N	232.323	2.939	30	1	BFEF	
CN1CC(C)(C)C/C1=N\C(=O)Nc1ccccc1	169315567	TZKRIVFPADEHJJ-FOWTUZBSSA-N	245.326	2.979	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(O)cc2[nH]1	587955469	PHXITUBARKLOBE-UHFFFAOYSA-N	202.257	2.732	30	1	BFEF	
C[C@H]1CC=CC2=CC(=O)[C@H]([C@@H](C)C(=O)O)C[C@@]21C	653688070	ZVKARCZUZDRORX-NPZRNVLXSA-N	248.322	2.825	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C=CC(=O)[C@H](C)[C@H]2C1	2356418553	MWCJPBJNXWIDGU-RTWAVKEYSA-N	248.322	2.825	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)C(=O)[C@@H]12	2356789150	CYHSMNJMGCQFCD-RETIQXCHSA-N	232.323	2.939	30	1	BFEF	
Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1	13555627	PHWCGUDNVRARSB-OVCLIPMQSA-N	243.262	2.713	30	1	BFEF	
C=C1CC[C@@H]([C@H](C)CO)[C@@H]2C[C@@H](C)[C@@H](O)C[C@@H]12	38953887	YULOSMAIJZMXGD-UMBPPFEGSA-N	238.371	2.604	30	1	BFEF	
C=C(C)CCOc1ccc2ccc(=O)oc2c1O	72107467	YEUVUGKLTMCXED-UHFFFAOYSA-N	246.262	2.844	30	1	BFEF	
Oc1cccc(/C=N\c2ccccc2)c1O	101406552	IKCNVDHSEBASIB-ZROIWOOFSA-N	213.236	2.848	30	1	BFEF	
CCn1c(C#N)ccc1-c1ccc(O)cc1F	1772613195	JOKSTUOBIDRFAU-UHFFFAOYSA-N	230.242	2.891	30	1	BFEF	
CC(C)(C)C#Cc1cc2nsnc2cc1N	1857754658	WDSAITJAWVUIFG-UHFFFAOYSA-N	231.324	2.671	30	1	BFEF	
C=C1CC[C@H](C(C)(C)O)C[C@@H]2[C@H]1CC[C@@]2(C)O	15265087	BOHKTRDVMITGRB-RMRHIDDWSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12	105258071	PDEJECFRCJOMEN-XJFMPJLASA-N	248.322	2.522	30	1	BFEF	
CC#Cc1nc2ccc(OC(F)(F)F)cc2[nH]1	587953739	QIRCZYQWOFSIIW-UHFFFAOYSA-N	240.184	2.833	30	1	BFEF	
C=C(C)CN1Cc2cccc3ncn(c23)C[C@H]1C	5929771	LXRBWQGTGKCMFG-GFCCVEGCSA-N	241.338	2.817	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]12	100081083	FRDLPOYYWWRSPZ-MHCGRXEOSA-N	248.322	2.522	30	1	BFEF	in-vitro
CC(=NCCc1ccc(O)cc1)C1=C(O)OCC1	1857623417	ZAZPETOGWWLXNM-UHFFFAOYSA-N	247.294	2.586	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H](O)CC[C@H]13)C2(C)C	2356532060	FIAWYYNJPDWZIX-NAWOPXAZSA-N	206.329	2.996	30	1	BFEF	
C=C1CCC[C@@]2(C)CC=C(C(C)(C)O)C[C@]12O	2356791147	GLEXJZIATJHDBE-GJZGRUSLSA-N	236.355	2.955	30	1	BFEF	
CC(=O)C=C[C@@]1(C)[C@H](C)C(=O)C=C[C@H]1C	2356811921	BRIFLTZNTKNQAE-IRUJWGPZSA-N	206.285	2.549	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@]2(O)C1	2356844010	NRPHFDRHUSJRGP-LXTVHRRPSA-N	236.355	2.811	30	1	BFEF	
C#C[C@@H]1CC[C@@]2(C)C=CC=C(CO)[C@H]2C1	13385367	VYUNHYNBOBNJTK-MRVWCRGKSA-N	202.297	2.531	30	1	BFEF	biogenic
O=C1C=CC(=O)c2cc3c(cc21)CCCC3	40845415	DWXLNXHEUIUNRF-UHFFFAOYSA-N	212.248	2.501	30	1	BFEF	in-vivo
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CO	95099169	XLKXIWMHACWINL-NIFZNCRKSA-N	236.355	2.909	30	1	BFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C[C@@H]3C[C@]3(C)[C@@H]21	238761543	TVQQAFUTFFHGNO-NJTCAMEISA-N	232.323	2.930	30	1	BFEF	
O=CCC=CCCCCCCCC(=O)O	2356309481	KIHXTOVLSZRTHJ-UHFFFAOYSA-N	212.289	2.947	30	1	BFEF	
CC1=C2C[C@H]3C[C@@H](CO)[C@H](C)[C@@]2(CC1=O)C3(C)C	2356370430	QLKMKDGIDUBDHJ-PVTKRXDGSA-N	248.366	2.957	30	1	BFEF	
Cc1cccc2c1[C@]1(CO1)c1c(C)coc1C2=O	13434541	DYOFXTJBWMHBJN-OAHLLOKOSA-N	240.258	2.715	30	1	BFEF	biogenic
C[C@@H]1CCC/C(=C/[C@@H]2CCC[N+]2(C)C)C1=O	13554146	BXGGCUDENGKCBU-HNCWSSJKSA-N	222.352	2.541	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(CO)C(=O)C[C@H]12	14445041	GFIMKBMHXOTRJW-MCIONIFRSA-N	234.339	2.733	30	1	BFEF	biogenic
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12O	32296294	CKGNGZNSTIOFOY-APIJFGDWSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
Cc1oc2c([N+](=O)[O-])cccc2c1C#N	169337807	TYSMWGRNPKZRFJ-UHFFFAOYSA-N	202.169	2.521	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)[C@H](O)C(C)=C2C1	238788899	ZCUSEYRVOQMOAO-NGFQHRJXSA-N	236.355	2.811	30	1	BFEF	
CC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)O	653702425	MUNJAMGREVONKH-KYFHAXMXSA-N	231.295	2.880	30	1	BFEF	
CCOc1ccc(/C=N\Nc2ccccn2)cc1	33395460	COMNRDWXQPLTHT-WJDWOHSUSA-N	241.294	2.926	30	1	BFEF	
C=CCNC(=O)/C(C)=C(/C)c1ccc(OC)cc1	33649672	ACGWJTQJPVCLTG-QXMHVHEDSA-N	245.322	2.791	30	1	BFEF	
Cn1ccnc1-c1[nH]c2cccc(F)c2c1C#N	587635220	FFODJBFHEMKLMP-UHFFFAOYSA-N	240.241	2.579	30	1	BFEF	
CCCC#CC#CC=CCOC(=O)C=C(C)C	2356426089	PIRJHHJSBOJPNY-UHFFFAOYSA-N	230.307	2.859	30	1	BFEF	
CC(=O)OCC=CC#Cc1ccc(C)s1	2356596506	JGEJBLJJKCJGQP-UHFFFAOYSA-N	220.293	2.527	30	1	BFEF	
C=C(C)c1cc(O)c2c(c1C)[C@H](C)C[C@@H](O)C2=O	2356628384	RAUBUBKLIQULJV-PRHODGIISA-N	246.306	2.785	30	1	BFEF	
CC(C)(C)OC(=O)/C(O)=C/C(=O)c1ccccc1	101510043	MAUPBVAGMVTSHF-XFXZXTDPSA-N	248.278	2.653	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]([C@H]1O)C2(C)C	238773036	XSDFARNHIBFDJP-DGMCESFYSA-N	236.355	2.907	30	1	BFEF	
C=CC(C)(C)C(=O)Nc1ccccc1C(=O)O	2356323091	HYTASTDPBZOUKV-UHFFFAOYSA-N	233.267	2.536	30	1	BFEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@H]21)C3(C)C	2356399658	CSYGBALGUZIIBA-DQBQHTNRSA-N	234.339	2.566	30	1	BFEF	
C=C1CCC=C[C@H](C)C(=O)[C@@]2(O)[C@@H]1CC2(C)C	2356468546	HHZXYLJYXOHNNF-ZOWXZIJZSA-N	234.339	2.875	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)C(=O)CC=C(C)CC[C@@H]12	2356607273	SSRIXHPLUYPDEB-JSGCOSHPSA-N	246.306	2.730	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@@H]3O[C@H]3[C@H]12	2356776792	ZFKBZJCFIZZHSW-OMRNGCIESA-N	248.322	2.618	30	1	BFEF	
CC1(C)C[C@H]2C(=O)CC[C@@H]3O[C@]3(C)CC[C@@H]21	3171672	UETZJEZFLKASPR-IUCKATPISA-N	222.328	2.949	30	1	BFEF	endogenous,in-man
C[C@@H]1C(=O)C2=C(CC(C)(C)C2)[C@](C)(O)C12CC2	14455576	DNFFXGIQBVWGGT-OTYXRUKQSA-N	234.339	2.853	30	1	BFEF	biogenic
O=C(O/N=C/c1ccc(O)cc1)[C@H]1CC=CCC1	34633617	YIQYOTWKLXMFRP-XBUHWIKASA-N	245.278	2.626	30	1	BFEF	
C#Cc1cccc(Nc2ccnc(Cl)n2)c1	95561218	ZCUPITPYDOIZLF-UHFFFAOYSA-N	229.670	2.855	30	1	BFEF	
Cc1[nH]nc2c1[C@H](C)C1=C(CC(C)(C)CC1=O)N2	95873083	BIYAZNGCRGXNLF-ZETCQYMHSA-N	245.326	2.890	30	1	BFEF	
CC#C[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963098580	INVUQUAMLSRZRP-DZGCQCFKSA-N	229.298	2.911	30	1	BFEF	
CC1=CC(=O)[C@@]2(C)[C@H]1[C@H]1CC(C)(C)C[C@H]1[C@H]2O	2356436010	XKOIZSBVTCBENR-YSVLLXOLSA-N	234.339	2.565	30	1	BFEF	
CC1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)C(=O)OC3	2356523225	KROHDAYOZQUCQB-XHDPSFHLSA-N	248.322	2.645	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@@H]1O	2356549050	PHSSFOKFPYJENE-NJVJYBDUSA-N	236.355	2.667	30	1	BFEF	
CC(=O)C(C=NC1CCCCC1)=C(C)O	2356819093	DYXNDFDURPRUKQ-UHFFFAOYSA-N	209.289	2.811	30	1	BFEF	
COC(=O)CC[C@]1(C)[C@@H]2CC[C@@]1(C)/C(=N/O)C2	5823044	XCEOSCOLLDESRH-BDKDKSQLSA-N	239.315	2.596	30	1	BFEF	
C=C1CC=C[C@]2(C)CC=C(C(C)C)C(=O)[C@]12O	14452539	AYPBNCOWNGJMTJ-HUUCEWRRSA-N	232.323	2.795	30	1	BFEF	biogenic
Cc1coc2c1C(=O)[C@]1(C)[C@H](C)CC[C@H]3O[C@@]31C2	2356419470	TYRVJWYZYYPKEA-OLJUCXRQSA-N	246.306	2.901	30	1	BFEF	
C=C(C)[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	1620487	ZDMOREUAQLXRCQ-GFCCVEGCSA-N	240.258	2.685	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]([C@@H](C)CC[C@H]2O)[C@H]1O	2356560084	RXAFLEDZEBYEQU-JRULLXGZSA-N	238.371	2.747	30	1	BFEF	
CC(C)[C@@H]1CC[C@H](C)[C@]2(O)CC[C@]3(C)O[C@H]3[C@@H]12	2356788861	CPJKPFZMYBRFAY-RODWMJHOSA-N	238.371	2.987	30	1	BFEF	
CC(C)=C[C@@H]1C[C@H](C)C2=C(O1)C(=O)C(C)=CC2=O	2356788940	CRXOGTKDIRMFEP-GXSJLCMTSA-N	246.306	2.730	30	1	BFEF	
C=C(CN(C)C)C(=O)c1ccc(Cl)cc1	53093608	IZUVKOFTWPUPCG-UHFFFAOYSA-N	223.703	2.641	30	1	BFEF	
O=C1Nc2ccccc2[C@H]1/C=N/c1nccs1	169687880	NZTZYPRTJQUCKG-CULDGANSSA-N	243.291	2.581	30	1	BFEF	
C[C@H]1CCC=C2C(=O)C=C([C@@H](C)CO)C[C@@]21C	221417659	OVQMVJMSOVOWOD-ZIBATOQPSA-N	234.339	2.877	30	1	BFEF	
CCCN(CCC)C(C)(C)C#CC(=O)SC	34017561	BEXPPNNZLJYPQN-UHFFFAOYSA-N	241.400	2.780	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1ccc(Br)o1	84739884	FDXTZJLIUOCHQX-WDZFZDKYSA-N	246.104	2.770	30	1	BFEF	
C=C[C@]1(C)CC2=C(C[C@@H]1C(=C)C)[C@@H](O)C=C[C@H]2O	2356596823	SQXTYAWGCAPKAP-QKPAOTATSA-N	246.350	2.753	30	1	BFEF	
CC(=O)[C@@H]1C(=O)C=C(C)C[C@H]1c1ccccc1	39255060	QMNALYFTKWXCPD-ZFWWWQNUSA-N	228.291	2.895	30	1	BFEF	
CC/C(=N/NC(N)=S)[C@@H](C)CC=C(C)C	40863963	OEEZKBBYSDCNON-FWSONLODSA-N	227.377	2.578	30	1	BFEF	
C#CC#CCC/C=C/C=C/C(=O)NC[C@@H](C)CC	59230695	TWRMPJKEQKPLJO-CAYUMOGMSA-N	243.350	2.678	30	1	BFEF	
C[C@H](CO)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1	84670828	OVQMVJMSOVOWOD-JRPNMDOOSA-N	234.339	2.877	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cccc(C)c2[nH]1	587258057	WRENKYMGQXOJPL-CYBMUJFWSA-N	215.300	2.621	30	1	BFEF	
CC1=CC(=O)C([C@H]2CCCC2(C)C)=C(O)C1=O	2356699979	PYNDKAUJUZDUQF-SECBINFHSA-N	234.295	2.723	30	1	BFEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CC[C@H](C)O	15116640	MLPBVYOSODQBHS-ZLKJLUDKSA-N	248.322	2.522	30	1	BFEF	
CC(=O)/C=C/[C@@H]1[C@H](C)C[C@H](O)CC1(C)C	212079057	FEQPLOLFLKUQNO-YNGUYJPDSA-N	210.317	2.565	30	1	BFEF	
C=C1C[C@@H](c2ccnc3ccccc23)OC1=O	653907587	JLOLCCLXHGEFLT-ZDUSSCGKSA-N	225.247	2.779	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)C(=O)CCC2=C[C@@H]1OC2=O	1857588227	JGVZCSFIQFRWHI-JSGCOSHPSA-N	246.306	2.730	30	1	BFEF	
CC1(C)[C@H]2C=CC(=O)CCC=C(CO)CC[C@@H]21	2356520884	CCKOKTXAGCPTTB-KBPBESRZSA-N	234.339	2.877	30	1	BFEF	
CC(=O)C=C[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C	2356544151	FEQPLOLFLKUQNO-ZMLRMANQSA-N	210.317	2.565	30	1	BFEF	
OCc1ccc(C#C/C=C/c2ccco2)s1	214436923	VAXLPDIUYSLCJY-DAFODLJHSA-N	230.288	2.898	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc(O)cc1Cl	1857743798	LJRNKEKZXCFNMG-UHFFFAOYSA-N	232.670	2.923	30	1	BFEF	
C=C1CC=CC(C)(C)C[C@H](O)C(C)=CC[C@@H]1O	2356401838	QETDLTFNRYOLAT-KBPBESRZSA-N	236.355	2.977	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCCC(C)=C[C@@H](O)[C@H]12	2356628428	SOKJNXZUHIWBPW-MCIONIFRSA-N	248.322	2.522	30	1	BFEF	
Cc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1	61924451	ZMBIIOUFSTWNLU-UHFFFAOYSA-N	228.291	2.947	30	3	BFEF	
C/C=C/OC(=O)CC1=CCCCCC1=O	28528307	XOLKQCNAJATFBV-KRXBUXKQSA-N	208.257	2.523	30	1	BFEF	
CN(C)CCC(=O)/C=C/c1ccccc1Cl	28638683	BOXACXOMKYCMNK-BQYQJAHWSA-N	237.730	2.874	30	1	BFEF	
CCC#Cc1cc(-c2ccccc2)n(O)c(=O)c1	95558416	PTVPEMQIZODNAI-UHFFFAOYSA-N	239.274	2.514	30	1	BFEF	
C#C/C=C/C[C@@H](O)[C@@H](O)C/C=C\C/C=C/CC	140124262	IAEFGPNTEIJHNJ-FGLKTEROSA-N	234.339	2.590	30	1	BFEF	
C=C(C)[C@H]1C[C@H]2[C@H](O)CCC[C@]2(C)C[C@H]1O	238739834	BDXMGDXQTJKGNW-XVIXHAIJSA-N	224.344	2.501	30	1	BFEF	
C=C[C@H]1C[C@@H](C(C)(C)O)Oc2cc(C)c(O)cc21	15268296	USPLMZMYYNDHOT-HZMBPMFUSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H]2[C@H]1O	39077071	YYJZEVFUWRXYOT-NIFZNCRKSA-N	238.371	2.747	30	1	BFEF	
C=C1CCC[C@@H]2C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12	71789562	NRZQOGGLSCASSP-YVECIDJPSA-N	218.296	2.851	30	1	BFEF	in-vivo
CC(=CC#Cc1ccoc1)C=C1OC(=O)C=C1C	2356430085	FKJLAOMABARCMS-UHFFFAOYSA-N	240.258	2.964	30	1	BFEF	
C=C1CC=CC(C)(C)C[C@H](O)C(=C)CC[C@@H]1O	2356550196	LWOKOFIEKUJQMC-KBPBESRZSA-N	236.355	2.977	30	1	BFEF	
CC(C)C1=C2C[C@H](CO)CC[C@@H]2[C@H](C)CC1=O	2356666272	KHZOWMIRUOSWHN-IJLUTSLNSA-N	236.355	2.957	30	1	BFEF	
C[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@@H]1C[C@]21C	13308836	PUPACQJMSZEBOJ-XWRVAKJBSA-N	232.323	2.917	30	1	BFEF	biogenic
C=C1[C@H](O)CC[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]12	15208530	IQIYEUAODNEGQA-JARUQAPTSA-N	238.371	2.747	30	1	BFEF	
Oc1ccccc1/C=N\Cc1ccccc1O	17161978	UASXFKHZBZLKLY-DHDCSXOGSA-N	227.263	2.717	30	1	BFEF	biogenic,in-vitro
C=C1CC[C@H]2[C@@H](C)CC[C@H]3[C@@H]4[C@@]3(C)C(=O)O[C@]124	34511096	UUVXQSJMDIZIBV-IDHVWDFASA-N	232.323	2.930	30	1	BFEF	
CC1(C)CCC[C@@]2(C)[C@@H]3O[C@@H]3C(=O)[C@@H]3C[C@]312	196223064	VIYHCJCTDHYTAS-VMFDRLBMSA-N	220.312	2.559	30	1	BFEF	
CC(C)c1ccc2c(c1O)[C@](C)(C#N)C2	222129427	VSTHAVFABKIOSM-ZDUSSCGKSA-N	201.269	2.853	30	1	BFEF	
C=C[C@]1(CO)[C@@H](O)C[C@@H](C(=C)C)C[C@H]1C(=C)C	238762247	VAKYTNWCHIFFTG-ZQDZILKHSA-N	236.355	2.690	30	1	BFEF	
N#Cc1cc2nc(C3=CCCC3)[nH]c2cc1C#N	586884507	QIZCLVNYJIKVGQ-UHFFFAOYSA-N	234.262	2.874	30	1	BFEF	
C[C@@H]1CCC(=O)C2=CC(=O)[C@@H]3[C@H](C3(C)C)[C@@]21C	2356574626	GUEXXPFDDWZAAQ-AXTGTSHSSA-N	232.323	2.773	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccccc2)n1	7647	KMQNNUZTFZLTHO-YVLHZVERSA-N	243.310	2.804	30	1	BFEF	
C=C1Cc2cc(Br)ccc2C1=O	34557314	HBUHUMFPBJAYTG-UHFFFAOYSA-N	223.069	2.744	30	1	BFEF	
C#Cc1csc2c(C)c(C(=O)O)sc12	84709512	HJKVOFGWCNNLEW-UHFFFAOYSA-N	222.290	2.951	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@H]2C[C@H](O)[C@H](C)[C@H]1C2	104370371	TZZOUTYFTVJIFX-SOMZYNEFSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CCO/C(C)=N/Oc1cccc(N(C)C)c1	199390752	KSJRDMCTLMZMBP-JLHYYAGUSA-N	222.288	2.501	30	3	BFEF	
CC[C@@H](O)/C=C\C=C\C#Cc1cccs1	14766097	CMHULBAPTPMGOV-KXHKJHIESA-N	218.321	2.983	30	1	BFEF	
C#CCN(C)CC(=C)c1ccc(C)c(C)c1	299844505	BGIFQLZCPFEXSB-UHFFFAOYSA-N	213.324	2.882	30	1	BFEF	
O=C(O)c1ccc(/C=N/Oc2ccccc2)cc1	13610898	VQJGXZXFKRKAHG-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
C=C[C@]1(CO)[C@H](O)C[C@H](C(=C)C)C[C@@H]1C(=C)C	15150088	VAKYTNWCHIFFTG-KBUPBQIOSA-N	236.355	2.690	30	1	BFEF	biogenic
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C1	257371471	RQHOQQOEZPFYTD-NIFZNCRKSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
CC(C)=CC(=O)c1cc([C@H](C)O)ccc1O	6030308	BOYBLQMJGIRKDQ-VIFPVBQESA-N	220.268	2.594	30	1	BFEF	biogenic
C=C(C)C#Cc1c(OC)cc(OC)c(OC)c1C	13370350	CPPLWBNAWKMJON-UHFFFAOYSA-N	246.306	2.948	30	1	BFEF	biogenic,in-vitro
C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@@H]21	13826521	MHHLELSXRBTNRD-OCCSQVGLSA-N	229.323	2.682	30	1	BFEF	
C#CCn1cc(CN(C)C)c2cc(Cl)ccc21	1857774199	NOKMZWPVHUMXAB-UHFFFAOYSA-N	246.741	2.990	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1cccc(O)c1	1911585250	WWVMHAGYELFMLK-ABZNLYFFSA-N	234.295	2.526	30	1	BFEF	
CC1(C)[C@H]2C=CC(=O)CCC=C(CO)CC[C@H]21	2356520885	CCKOKTXAGCPTTB-KGLIPLIRSA-N	234.339	2.877	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](O)C[C@@H]12	2356660042	CHKPFVHCBRAVJP-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C3CC(=O)C[C@H]12	14619686	UARTZADUMKNODM-NFAWXSAZSA-N	246.306	2.564	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@@]3(C)O[C@@H]3C[C@@H]12	15160620	RYQABBMOWVCVPW-YUKVIWMZSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C/C=C/C(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C	238764510	QZSAECVXXTUOMH-VYBLIETJSA-N	236.311	2.666	30	1	BFEF	
N#Cc1ccc2nc(-c3cccc(CO)c3)[nH]c2c1	586895153	RHJYAMCIHLRUGI-UHFFFAOYSA-N	249.273	2.594	30	1	BFEF	
CC[C@H](O)c1nc2cc(C#N)cc(Cl)c2[nH]1	586901250	ROZSEKRJCACLAK-VIFPVBQESA-N	235.674	2.531	30	1	BFEF	
C[C@H]1CC[C@]2(C)CCC(=O)C=C2C=C1C(=O)O	2356334601	KDBUFFZDANTVQQ-LKFCYVNXSA-N	234.295	2.723	30	1	BFEF	
O=C1C=CC(Cl)=C/C1=N\Nc1ccccc1	100561120	PZGMCARQVMYBPF-RVDMUPIBSA-N	232.670	2.716	30	3	BFEF	
CC[C@@H](C)[C@]1(C)SC(O)=C(C)C1=O	101074688	BXDUBZQDISHBOW-LDWIPMOCSA-N	200.303	2.897	30	1	BFEF	
CC1=CC[C@@H]2C(=C(O)c3ccccc3[C@@H]2O)C1=O	1857764072	BPWSEHRKDCHTPD-RISCZKNCSA-N	242.274	2.538	30	1	BFEF	
C=C1[C@H]2CC[C@@]13[C@H](C)C(=O)[C@H](O)[C@@H](C)[C@@]3(C)C2	2356656088	QDTSSRCDTBHKAG-HAJOPNNUSA-N	234.339	2.565	30	1	BFEF	
CC1=C2C[C@]3(C)C(=CC(=O)C[C@H]3C)C=C2OC1=O	2356776214	UUHIOHRKWZKCRA-GLEZIHRCSA-N	244.290	2.689	30	1	BFEF	
CC=CC1=CC(=O)[C@](C)(C=CCC[C@@H](C)O)O1	2356868914	XFUAVRYAHSXKSP-RISCZKNCSA-N	236.311	2.522	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC(=O)C[C@H](C)[C@@H]2C1	14452659	KWQWQCHDXMJMAX-MMMKDXCPSA-N	236.355	2.957	30	1	BFEF	biogenic
C[S@](=O)CCCCCCCCC#N	14589128	XGRYRNQISNOEGY-CYBMUJFWSA-N	201.335	2.619	30	1	BFEF	biogenic,in-vitro
CN(C)C[C@@H]1C[C@H]1c1ccc2[nH]cc(C#N)c2c1	96909373	ZALXONRNDYIIGY-AAEUAGOBSA-N	239.322	2.705	30	1	BFEF	
O=C1[C@H](c2ccccc2)Oc2ccccc2N1O	98082357	AZUJQOFGMBURBM-ZDUSSCGKSA-N	241.246	2.543	30	1	BFEF	
C=C(CN(C)C)c1nc2ccc(SC)cc2[nH]1	587191727	YJMQPOKHGLMKRW-UHFFFAOYSA-N	247.367	2.860	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1C(=O)C[C@@]3(C)O)C2(C)C	2356396678	SCSDVFYAKWAPQA-DYKVYRIISA-N	234.339	2.565	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@H](C)[C@]12CCC(C)=CC2=O	35330916	USJISHADPLZERF-VNHYZAJKSA-N	234.339	2.877	30	1	BFEF	
N#C[C@@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40901063	ORAGRYDIQROYBE-ZDUSSCGKSA-N	226.279	2.582	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(C#N)cc2[nH]1	587954440	VGMMIUBVZQGTQW-UHFFFAOYSA-N	211.268	2.898	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)C[C@H]12	2356660043	CHKPFVHCBRAVJP-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
CCC1=CC(=O)[C@]2(C)[C@@H](O)CC(C)=CC[C@H]12	2356795131	IIQOUDJDCRTCJY-DYEKYZERSA-N	220.312	2.629	30	1	BFEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@@H]12	100783335	JNIVOKDEGVTPPC-JARUQAPTSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
C=C(C)c1cc(O)c2c(c1C)[C@@H](C)C[C@@H](O)C2=O	238741257	RAUBUBKLIQULJV-QPUJVOFHSA-N	246.306	2.785	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](O)C[C@H]12	238744506	CHKPFVHCBRAVJP-DGHSVJCBSA-N	248.322	2.522	30	1	BFEF	
CC(C)=CC(=O)C[C@]12C[C@H](C[C@H](O)[C@H]1C)[C@H]2C	238745561	BNPKNKLQDUQNLJ-MUGBGTHKSA-N	236.355	2.955	30	1	BFEF	
Cc1ccc(-c2nc3cccnc3[nH]2)cc1C#N	587187161	CLRDCWSEKPNAME-UHFFFAOYSA-N	234.262	2.805	30	1	BFEF	
C[C@H]1CC(C)(C)[C@H]2C=C(CCC=CC1=O)C(=O)O2	2356435375	XIYOBOOUEFQHEN-GXFFZTMASA-N	248.322	2.810	30	1	BFEF	
CC=CC(=O)C1=C(C)[C@@H](O)CCC1(C)C	2356671837	NOORESDHJXLGAO-JTQLQIEISA-N	208.301	2.629	30	1	BFEF	
Cc1oc(N/C=C2\C=CC=CC2=O)c(C#N)c1C	104034795	CZHZXEFRJSMRTN-DHZHZOJOSA-N	240.262	2.759	30	3	BFEF	
C[C@]12CCC[C@@](C)(CO)[C@H]3[C@H](CC[C@@H]31)[C@H]2C=O	100042817	LKZRUFUJHRFLEY-QZOBBIQNSA-N	236.355	2.646	30	1	BFEF	biogenic,in-vitro
C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O	653702437	QCWAINOMGCPTRP-AEBCZCEQSA-N	237.686	2.897	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1	2356751231	WGKCHOCRVKQKKB-OBJOEFQTSA-N	248.322	2.810	30	1	BFEF	
C[C@H](C(=O)N(C)O)c1cc2ccccc2s1	13762791	OMJZYOLFVJFQMC-QMMMGPOBSA-N	235.308	2.852	30	1	BFEF	
Cc1ccc(-c2c(C)c(C)nc(N)c2C#N)o1	20058388	KYQQKHXCGMBDLE-UHFFFAOYSA-N	227.267	2.721	30	1	BFEF	
C=CCN1CCc2cccc(Cl)c2CC1	28002161	IAHLXXAKFXOKST-UHFFFAOYSA-N	221.731	2.927	30	1	BFEF	
C#C[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	34455373	RTESQNRDPLLSCQ-RISCZKNCSA-N	200.281	2.881	30	1	BFEF	
Oc1[nH]ncc1/C=N/c1ccc(Cl)cc1	101822898	TZHJRNKWSPGTFP-LFYBBSHMSA-N	221.647	2.519	30	1	BFEF	
O=C1C(c2ccccc2)=C(O)c2cnccc21	104676505	VJPJTMCAIVTHNU-UHFFFAOYSA-N	223.231	2.704	30	1	BFEF	
CC#Cc1nc2c(Cl)cnc(Cl)c2[nH]1	587953849	UXGCJJFEICHMKR-UHFFFAOYSA-N	226.066	2.636	30	1	BFEF	
CC1=C2[C@H](O)C[C@@]2(C)[C@H]2CC(C)(C)C=C2C1=O	2356335200	VYCFKSRAXPXTML-RWSFTLGLSA-N	232.323	2.629	30	1	BFEF	
C[C@H]1CC(=O)C=C2[C@H]3O[C@H]3[C@H]3[C@H](C3(C)C)[C@@]21C	40874097	VWHKRJDIXZCEGF-YAHBZEKOSA-N	232.323	2.581	30	1	BFEF	
O=C(/C=C/c1ccccn1)/C=C/c1ccccn1	103248386	FIXSLRFECSIFLZ-FIFLTTCUSA-N	236.274	2.772	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C/CC[C@]1(C)O[C@@H]21	13783531	KTEXNACQROZXEV-CGPMMVTMSA-N	248.322	2.762	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(CO)CC[C@@H](C(=C)C)C[C@@H]12	15206463	MVJIZRNWTOFQSJ-CBBWQLFWSA-N	236.355	2.668	30	1	BFEF	biogenic
CCC/N=C(/COc1ccccc1)NCCC	29416889	YRKVFMIOQQKKTC-UHFFFAOYSA-N	234.343	2.874	30	1	BFEF	
CC[C@]12CCC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O	29480245	NYNDTCWPKBQPCE-QPSCCSFWSA-N	234.339	2.853	30	1	BFEF	
C=C(C)[C@]1(O)CC(C)(C)C[C@H]2[C@@H]1CC[C@H]2CO	2356719990	NCDABFRVOGLXAB-SFDCQRBFSA-N	238.371	2.748	30	1	BFEF	
C/C=C/C(C)=C/[C@@]1(C)SC(O)=CC1=O	13609038	PPHBILIACKKIRB-MROJSZOSSA-N	210.298	2.983	30	1	BFEF	
N#Cc1cccc(-n2cc(-c3cccnc3)cn2)c1	103224471	QLUSBZDBHPULKC-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@@H]3O[C@@H]3[C@H]12	2356776794	ZFKBZJCFIZZHSW-QIWZIZFYSA-N	248.322	2.618	30	1	BFEF	
C#CC#CCC/C=C/C=C/C(=O)N1C=CCCC1	45097278	OGBLCPGFTJJOTG-AWGJLQHSSA-N	239.318	2.652	30	1	BFEF	
COC(=O)C/C=C\C#Cc1ccc(C)s1	238764132	YNFTUYMCRKAULE-HYXAFXHYSA-N	220.293	2.527	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](C1)C(C)=CC(=O)[C@@H]2O	238784982	JXSRBWGQUICCKU-PAPYEOQZSA-N	234.339	2.875	30	1	BFEF	
COC(=O)C[C@@H]1CCC(=O)C1=CCC(C)C	1857655584	IIQXOLUCHOCTII-JTQLQIEISA-N	224.300	2.501	30	1	BFEF	
COc1c(O)oc2ccc(C=CC(C)=O)cc12	2356458418	NGLQPPQDBIMYKL-UHFFFAOYSA-N	232.235	2.749	30	1	BFEF	
C=C(C)[C@H]1C[C@]2(C)[C@H](CC(=O)C[C@H]2C)C[C@H]1O	5763497	YLAHJFYRYZUGRP-BBIZWXPBSA-N	236.355	2.955	30	1	BFEF	
C(#Cc1c[nH]c2ccccc12)c1cccnc1	72142881	RJDQEUGUODPOCT-UHFFFAOYSA-N	218.259	2.963	30	1	BFEF	
C(=N\c1nnc[nH]1)\c1cccc2ccccc12	100419851	DVXLIIPIMNNLEB-ZSOIEALJSA-N	222.251	2.709	30	1	BFEF	
C/C=C/C=C/CCC#CC#CCCC(=O)O	33822230	XVCXOPIQXLCWFY-MQQKCMAXSA-N	216.280	2.771	30	1	BFEF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1=O	34082181	XZKNRQNOZWYUMT-PWNZVWSESA-N	236.355	2.955	30	1	BFEF	
CCCCCCCC[C@@H]1C[C@H](C(=O)O)C(=O)O1	95618084	FMXVFWDIAZJILA-GHMZBOCLSA-N	242.315	2.753	30	1	BFEF	endogenous,in-man
C[C@@H]1C[C@H]2O[C@@]23[C@@H]1[C@H]1[C@@H](CC(=O)[C@@H]3C)C1(C)C	95912041	LDDQBOJJVLRDTL-IJFLORRJSA-N	234.339	2.661	30	1	BFEF	biogenic,in-vitro
CC=CC#CC#CC=CC=C[C@@H]1CCC[C@H](O)O1	2356547116	YYPYBGKXVLPILT-HZPDHXFCSA-N	242.318	2.569	30	1	BFEF	
CC=CC=CC(=O)c1ccc(O)c(C)c1O	2356562833	GHQDBAZVONWVHX-UHFFFAOYSA-N	218.252	2.721	30	1	BFEF	
CCC1=CC(=O)[C@@]2(C)[C@H]1CC=C(C)C[C@H]2O	2356795133	IIQOUDJDCRTCJY-SCRDCRAPSA-N	220.312	2.629	30	1	BFEF	
CC1=CC(=O)[C@@H]2[C@@H]3[C@@H]1[C@@]2(C)[C@@H](O)CCC3(C)C	102945320	OHOHYEGETNXOJK-IHWVXMPCSA-N	234.339	2.565	30	1	BFEF	
O=C(O)c1ccccc1O/N=C/c1ccccc1	13610924	SMUHKNDBAXIQON-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
CCc1ncc(C#Cc2cccc(C)c2)cn1	40834535	FXTFCPXQWTYWMG-UHFFFAOYSA-N	222.291	2.747	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]([C@@H](O)C(C)C)[C@@H]12	141033036	OZBVMKPZPKMEGY-QRTUWBSPSA-N	238.371	2.747	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1ccccc1	197773729	ZVBIMDNDWOELGX-LXKVQUBZSA-N	218.296	2.820	30	1	BFEF	
O=C1CC(=Nc2ccccc2)c2ccccc2C1=O	2356316081	CGMBWBBEKGUVOH-UHFFFAOYSA-N	249.269	2.963	30	1	BFEF	
C=C1CC[C@H]2C[C@H]1[C@]21CO[C@]2(C=C(C)C(=O)O2)C1	2356322979	FGXVVZYSKMLSTK-MXYBEHONSA-N	246.306	2.579	30	1	BFEF	
CC1(C)CCC[C@]2(C)C3=C(C(=O)C[C@H]12)C(=O)OC3	2356523223	KROHDAYOZQUCQB-IAQYHMDHSA-N	248.322	2.645	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@@]3(C)O[C@H]3C[C@@H]12	15160622	RYQABBMOWVCVPW-SRJGHQRSSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C#C/C=C\C[C@@H](O)[C@@H](O)C/C=C\C/C=C/CC	140124534	IAEFGPNTEIJHNJ-FTEUULCCSA-N	234.339	2.590	30	1	BFEF	
CCCCCCCCc1nc(O)cc(O)n1	653825438	XNOQCXYLENRRBL-UHFFFAOYSA-N	224.304	2.791	30	1	BFEF	
C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1CO	1772584970	LEKUFNINSKUOGD-OLZOCXBDSA-N	240.343	2.827	30	1	BFEF	
C[C@@H]1CC=C[C@@]2(C)[C@@]3(CC[C@]12C)C(=O)O[C@@H]1O[C@H]13	2356607353	HJDDZDXAKURJLF-MJMJJYSYSA-N	248.322	2.657	30	1	BFEF	
C(=N\c1ccc(-c2ncon2)cc1)\c1ccc[nH]1	28242989	COOQVBOVFCTCRN-NVNXTCNLSA-N	238.250	2.815	30	1	BFEF	
O=C(NO)[C@@H](Cc1ccccc1)c1ccccc1	45291613	SZZUTOJFUFBUFD-AWEZNQCLSA-N	241.290	2.518	30	1	BFEF	
C[C@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@@H]21	2356827124	HNMSYVIJWBXPCX-VHSXEESVSA-N	222.328	2.711	30	1	BFEF	
CC1=C2CCC[C@]3(C)CCO[C@@]23C=CC1=O	206024010	SSYBUWSXNPDQAE-KGLIPLIRSA-N	218.296	2.791	30	3	BFEF	
CC[C@@H](O)C=CC=CC#Cc1cccs1	2356457946	CMHULBAPTPMGOV-GFCCVEGCSA-N	218.321	2.983	30	1	BFEF	
C=C[C@]1(C)CC2=C(C[C@@H]1C(=C)C)[C@H](O)C=C[C@H]2O	2356596818	SQXTYAWGCAPKAP-KLHDSHLOSA-N	246.350	2.753	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C[C@H](O)[C@@H]12	16977072	PDEJECFRCJOMEN-ZNJKZWBCSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=CCC[C@]1(C)O[C@@H]21	1857628120	KTEXNACQROZXEV-XFMPKHEZSA-N	248.322	2.762	30	1	BFEF	
CCCCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C	2356378584	QDEZXRSOIDPJTE-SMDDNHRTSA-N	236.311	2.788	30	1	BFEF	
C=C(C)[C@]1(O)CC(C)(C)C[C@@H]2[C@@H](CO)CC[C@H]21	2356719989	NCDABFRVOGLXAB-RGCMKSIDSA-N	238.371	2.748	30	1	BFEF	
CC(=O)C1=CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1	14493318	MSQOLSIBCOYGQF-HZSPNIEDSA-N	222.328	2.853	30	1	BFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(CC=O)[C@@H]2C(=C)C	238735234	SXEOWRCPPMKYMP-XFMPKHEZSA-N	248.322	2.666	30	1	BFEF	
CC(=O)C=CC1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@H]2C	2356519748	OJOBWKNNIJPJRN-OJDJGZDQSA-N	248.322	2.666	30	1	BFEF	
Cc1ccc2c(c1C=O)[C@@](C)(C=O)CC2(C)C	13378864	TYEKKGOLTVUTJI-OAHLLOKOSA-N	230.307	2.945	30	1	BFEF	biogenic
N/C=N\c1nc(-c2ccccn2)cc2ccccc12	13781344	RPFFLRYCJWUOBP-UHFFFAOYSA-N	248.289	2.915	30	1	BFEF	
N#C[C@@H](Cc1ccc(O)cc1)c1cccc(O)c1	27422884	ZWUPEBRBQHJWTA-CYBMUJFWSA-N	239.274	2.948	30	1	BFEF	
Cc1cccc2c1[nH]c(=O)c1cc(C#N)ccc12	28645699	HCPOLZFMMLPJQA-UHFFFAOYSA-N	234.258	2.861	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C	238743371	XNIBIEVBMJDRPE-QHSBEEBCSA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@H](N)C=O	2356368723	NALLLWRWJRRZFA-DCRPOMDMSA-N	247.382	2.777	30	1	BFEF	
C=C(C)c1ccc2c(C(=O)O)c[nH]c2c1	2356427827	NYBMXVQSVCAOSH-UHFFFAOYSA-N	201.225	2.899	30	1	BFEF	
C=C(CO)C1=C[C@]2(C)C(=C(O)C1=O)CCC[C@@H]2C	2356712219	UUASOSRWNPHZNZ-BONVTDFDSA-N	248.322	2.682	30	1	BFEF	
Cc1ccc2c(c1)C(=O)C(C(C)C)=C[C@@]2(C)O	6071305	CNZCFICJJNMIPR-OAHLLOKOSA-N	230.307	2.981	30	1	BFEF	biogenic
CC(=O)c1cc(C)c(OCCCCC#N)cc1O	13650527	IXNKSDOXMRUVEE-UHFFFAOYSA-N	247.294	2.976	30	1	BFEF	
CC/C=C/C=C/[C@]1(C)OC(C[C@H](C)O)=CC1=O	14721804	UPZFQAPMUIHLPL-JVADZJFHSA-N	236.311	2.522	30	1	BFEF	
CC1=C(C)C(=O)c2c(cc3cc(C)ccn23)C1=O	73221242	GFHIMLJDDVSFAX-UHFFFAOYSA-N	239.274	2.963	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@H]12	100081081	FRDLPOYYWWRSPZ-IMJFOUDGSA-N	248.322	2.522	30	1	BFEF	in-vitro
COc1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587954039	ZUWQJZBJUHCYKF-UHFFFAOYSA-N	248.285	2.971	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C[C@]2(C)C1=C[C@@H]1O[C@@H]12	2356337520	ZQLNOTQNTMDOGU-LAEDSOSDSA-N	236.355	2.907	30	1	BFEF	
CC1=C2C[C@@H]3[C@H](C[C@]2(C)CCC1=O)OC(=O)[C@@H]3C	2356404570	RFNUCJPJRGWVFX-OMSPQPPYSA-N	248.322	2.644	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C)[C@H]2C1	2356534643	GOYUTIALMJBQCT-NBRWMIFNSA-N	238.371	2.748	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)C=CC[C@@H](C)CC[C@H]12	2356638580	JZXSDRYCBMBAAB-DYKVYRIISA-N	248.322	2.618	30	1	BFEF	
O=C(O)[C@@H](CS)Cc1ccc(Cl)cc1	26968814	OZIHWAMUKLHUKO-MRVPVSSYSA-N	230.716	2.513	30	1	BFEF	
CC(=O)C=C[C@@]12O[C@@]1(C)C=CCC2(C)C	2356751602	UMKVKAWMASXRPJ-STQMWFEESA-N	206.285	2.645	30	1	BFEF	
C=C1C=C[C@H](O)[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12	230090547	GQPOONXHFROSAO-OSFYFWSMSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
C=CC(C)(C)c1nc2cc(F)cnc2[nH]1	587954470	WHKAMBVUTXAHCM-UHFFFAOYSA-N	205.236	2.561	30	1	BFEF	
CCCCCCCC[C@@H](O)[C@@H](C)NC(C)=O	2356668756	ALYVSRVEIXQWJX-DGCLKSJQSA-N	229.364	2.623	30	1	BFEF	
C=C1CC[C@H](O)[C@](C)(O)CC[C@H]2[C@H]1CC2(C)C	14920740	XZTGVWRBZDBQLP-PWNZVWSESA-N	238.371	2.891	30	1	BFEF	biogenic
C=CC(C)(C)C(=O)C(=O)/C=C(\O)c1ccccc1	225725244	PJGXSGJFZMMTHH-BENRWUELSA-N	244.290	2.936	30	1	BFEF	
C/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O	299862125	JFJKNDANYYIWDV-OQLLNIDSSA-N	243.262	2.963	30	1	BFEF	
CC(C)C[C@H](O)c1nc2ccc(C#N)cc2[nH]1	586901131	PLHDVPFNXUBQHC-LBPRGKRZSA-N	229.283	2.514	30	1	BFEF	
C=C(C)[C@H](C)[C@@H]1C(=O)c2ccccc2N(C)C1=O	2356520484	OATHAQXNOYQYDA-GXFFZTMASA-N	243.306	2.674	30	1	BFEF	
C=C1C[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)CO	2356784919	QQWGIEIZUTVCBB-MEBFFEOJSA-N	222.328	2.519	30	1	BFEF	
C=C1C=CCC(C)(C)[C@@H]1CCC1=C[C@@H](O)OC1=O	14636139	XTZHWFMQYJZBIL-OLZOCXBDSA-N	248.322	2.727	30	1	BFEF	biogenic
C=CC(C)(C)c1cc2ccc(=O)oc2cc1O	15120955	QUOOSEMMHUONJL-UHFFFAOYSA-N	230.263	2.962	30	1	BFEF	biogenic
C=C1OC(=O)/C(=C/CCCCCCC)[C@@H]1O	85966352	GTRPOAYDIMUHJJ-LMMOQWNQSA-N	224.300	2.705	30	1	BFEF	
C/C(=N/c1ccncc1)c1ccc(O)cc1	103272186	NYTOVBWAGZWZSD-GDNBJRDFSA-N	212.252	2.928	30	1	BFEF	
O=[S@](c1ccccc1)[C@H]1O[C@H]1c1ccccc1	261141593	NDPMISSKQMGYLJ-JJRVBVJISA-N	244.315	2.892	30	1	BFEF	
CC1=NC(=Cc2ccccc2)C(=O)S1	1857578849	PKGDXNUNQWDKCD-UHFFFAOYSA-N	203.266	2.719	30	1	BFEF	
COc1c(C)cc(Cl)c2c1C(=O)C=CC2=O	28871765	HETCGHXUBHKRSZ-UHFFFAOYSA-N	236.654	2.592	30	1	BFEF	
c1ccc2c(c1)CCN=C2NN=C1CCCCC1	39212511	VCGDVFJKCMKMGN-UHFFFAOYSA-N	241.338	2.899	30	1	BFEF	
C=C1[C@@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@@H]12	100783338	JNIVOKDEGVTPPC-AICCOOGYSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]2(C)[C@H]2C[C@@H]12	238778092	PAPZBNZNGBHNQX-RUMBQMOCSA-N	230.307	2.706	30	1	BFEF	
C=CCc1cccc2nc(CC3CC(N)C3)[nH]c12	587255597	RNWSBYCQKZYCMS-UHFFFAOYSA-N	241.338	2.571	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@@H]2C(=CC(C)(C)[C@H]2O)C1=O	1857635375	DVMVFVWJQBBCHF-ZLDLUXBVSA-N	232.323	2.629	30	1	BFEF	
CCCCC[C@@H](O)C#Cc1ccc(O)c(OC)c1	1911574065	IMDFVCZOVTYRGE-CYBMUJFWSA-N	248.322	2.694	30	1	BFEF	
CN1CCC[C@H]1CC(=O)C=Cc1ccccc1	2356681704	CQBUTECROSOOEZ-AWEZNQCLSA-N	229.323	2.753	30	1	BFEF	
CN(C)CC#CCCC1SCCCS1	13821685	XYMZTNLKBNBUSL-UHFFFAOYSA-N	229.414	2.528	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@H](O)C[C@H](C)[C@@]2(C)C1	85848470	MZPGODIAQREELD-IHWVXMPCSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CC(=O)C=C[C@@H]1[C@H](C)C[C@@H](O)CC1(C)C	2356544150	FEQPLOLFLKUQNO-YUSALJHKSA-N	210.317	2.565	30	1	BFEF	
C=C1CC[C@@H]([C@@H](C)CO)[C@@H]2C[C@H](C)C(=O)C[C@@H]12	34433150	DITQGYNPDBFKPS-PEDHHIEDSA-N	236.355	2.812	30	1	BFEF	biogenic,in-vitro
C#Cc1cccc(-c2nc3cncc(OC)c3[nH]2)c1	586878870	BBARQSFIMXZFDW-UHFFFAOYSA-N	249.273	2.615	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@@H]12	238732522	PDEJECFRCJOMEN-WQURXQIUSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/C[C@H]12	238748849	ACDBVOJKXAGTJM-CYTLQYRXSA-N	248.322	2.762	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)[C@@H](C)[C@@H]2C1	2356723233	BVYREQQJQGBFFO-ARUSPNSKSA-N	236.355	2.955	30	1	BFEF	
CC#CC#CC#C/C=C\C=C\CCCCCO	15273970	CFGBAIRVCVIHCZ-QNRZBPGKSA-N	226.319	2.682	30	1	BFEF	
CCC/N=C/Nc1ccc(-c2c[nH]cn2)cc1	27213890	AILZMOKKCNCJMN-UHFFFAOYSA-N	228.299	2.927	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@@H]2C	62611952	JPVDGXUSNAEUIC-SLEUVZQESA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
C[C@@H](O)C1=C[C@@]2(C)[C@@H](CCC[C@H]2C)CC1=O	85884085	YAQFZWZUAZKHAL-NJBDSQKTSA-N	222.328	2.709	30	1	BFEF	in-man
CC1(C)O[C@H]1CCCc1cc(O)ccc1O	95580650	NLQUFFGHCLRIHQ-LBPRGKRZSA-N	222.284	2.598	30	1	BFEF	
CCCCCCCC[N+](C)(C)CCN(C)C	103233700	GTTBHQJFLZRDPW-UHFFFAOYSA-N	229.432	2.985	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@H]2C[C@@H](O)[C@@H](C)[C@H]1C2	257550680	TZZOUTYFTVJIFX-PWRGDLIESA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CCCCC[C@@H]1O[C@H]1C=CC(=O)NCC(C)C	2356532313	WBDSQKLBFAMPBP-STQMWFEESA-N	239.359	2.663	30	1	BFEF	
CCCCCCC[C@H]1OC(=O)C=C(C)[C@@H]1O	2356803489	XDKXBWVRABOZNQ-YPMHNXCESA-N	226.316	2.580	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H](O)C=C(C)CC1	2356573194	CNJFKLRIMOBKBS-SOUVJXGZSA-N	236.355	2.977	30	1	BFEF	
CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CO)C[C@H]12	2356796429	NFJODOYPYNNEFO-VIRABCJISA-N	236.355	2.957	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H](CC(C)(C)O)[C@H]12	14618398	UACKNRNYUIAHPT-OSFYFWSMSA-N	238.371	2.891	30	1	BFEF	biogenic
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@@]2(C)CCC1=O	15217822	CGHVUSLIWOGTID-JSGCOSHPSA-N	246.262	2.563	30	1	BFEF	biogenic,in-vitro
[N-]=[N+]=Nc1ccc(-c2nsc(=O)o2)cc1	139095410	JQGYPMFXCALZQK-UHFFFAOYSA-N	220.213	2.705	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)C[C@@H](O)[C@H]12	2356288246	ZDTSAKHTRJQQTI-MCIONIFRSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1	85758093	LTTUBVFOERJFGH-AICCOOGYSA-N	238.371	2.891	30	1	BFEF	
CCCCC=C1C(=O)CC[C@@H]1CC(=O)OC	1857766511	BJWUCYNWZYDBHN-SNVBAGLBSA-N	224.300	2.645	30	1	BFEF	
C=C1CO[C@]23[C@@H](CC[C@@]4(C)O[C@H]24)[C@@H](C)CC[C@H]13	2356423738	DMAQAYJMMDODRC-VSDVIHSJSA-N	234.339	2.925	30	1	BFEF	
CN1CCC[C@H]1/C=C1\CCc2ccccc2C1=O	13554148	REQALFQZLCDGAX-CMPYXILNSA-N	241.334	2.836	30	1	BFEF	
C=C1CCC[C@@H]2C[C@@H]3OC(=O)C(=C)[C@H]3C[C@H]12	72190073	NRZQOGGLSCASSP-LPWJVIDDSA-N	218.296	2.851	30	1	BFEF	in-vivo
Oc1cccc2nc(C#Cc3ccccn3)ccc12	95590577	NIXDUPLMLIKEAI-UHFFFAOYSA-N	246.269	2.735	30	1	BFEF	
C=C[C@@H](CCC)OCN1C=CN(C)/C1=C\N=O	221052191	ACQLIUULVWVTAM-UTEVDWOZSA-N	237.303	2.599	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)O[C@H]21	238766236	AHJPSRZCTZKFJR-KYFQHEKYSA-N	236.355	2.763	30	1	BFEF	
Cc1ccnc2[nH]c(C#Cc3ccccc3)nc12	587953771	SVBNMKMBPHKKPH-UHFFFAOYSA-N	233.274	2.666	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1O	1857608132	ASQIQOKLERWLJY-SXGWCWSVSA-N	244.294	2.668	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CO)CC[C@@H]12	103279084	CSWGBLVUKVWCOS-HEZJRNALSA-N	248.322	2.523	30	1	BFEF	
O=C1/C(=C/c2cccnc2)Cc2cccc(O)c21	1857538234	BIQXFKPDRMXWSV-KPKJPENVSA-N	237.258	2.610	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC(=O)C(C)=C3C[C@H]12	5964328	BPLQJGDRWSHVJJ-WDBKCZKBSA-N	246.306	2.564	30	1	BFEF	biogenic
C=CCN1CC[C@@H]2c3cccc(C#N)c3CC[C@@H]21	26665598	ZOXQOLDAOFYVMZ-CVEARBPZSA-N	238.334	2.848	30	1	BFEF	
C#CC[C@@H]1CN(C)CCc2cc(Cl)c(O)cc21	27317409	MJBXDMCRKLENIA-LLVKDONJSA-N	249.741	2.640	30	1	BFEF	
CO/N=C1/C=C(C#Cc2ccccn2)CCC1	49088570	VOZQUPARIPFLGF-JQIJEIRASA-N	226.279	2.546	30	1	BFEF	
CC(C)=C1CC(C)(C)[C@H](O)[C@@H]2C1=CC(=O)[C@@H]2C	2356326552	XLMGTEHJZGGSIZ-QCZZGDTMSA-N	234.339	2.875	30	1	BFEF	
CC1=C2C[C@@H]3[C@](C)(CC[C@@H]4O[C@@]43C)C[C@H]2OC1=O	2356413526	CGMHPBWARRRWSN-GGUBGCTKSA-N	248.322	2.596	30	1	BFEF	
CC[C@@H](C)c1nc2cc(C#N)c(C#N)cc2[nH]1	587955912	MANIIKMXGODLIP-MRVPVSSYSA-N	224.267	2.820	30	1	BFEF	
O=C(/C=C/c1ccccn1)/C=C/c1nccs1	1857642122	HKDFSZQNPIOAFG-YTXTXJHMSA-N	242.303	2.834	30	1	BFEF	
CC(C)[C@@H]1CC[C@H](C)[C@]2(O)CC[C@]3(C)O[C@@H]3[C@H]12	2356788859	CPJKPFZMYBRFAY-CTTWBBHYSA-N	238.371	2.987	30	1	BFEF	
O=C1/C(=C/c2ccncc2)Cc2c(O)cccc21	13736275	BQBDUNUCJDXMNP-DHZHZOJOSA-N	237.258	2.610	30	1	BFEF	
Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1	34118072	YPCGRVYMABSMOQ-UHFFFAOYSA-N	242.278	2.862	30	1	BFEF	
C=C1[C@@H](O)C[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O	34215733	NGFSLNSVVNJTOK-ZCRGAIPPSA-N	236.355	2.501	30	1	BFEF	
C#Cc1cccc(Nc2ccccc2C(N)=O)c1	169312800	UEXZCXWBKVMUQS-UHFFFAOYSA-N	236.274	2.510	30	1	BFEF	
CCCc1[nH]nc2c1[C@H](CCC)[C@@H](C#N)C(=N)O2	169690870	CHYCAUSGQFXTHI-RKDXNWHRSA-N	246.314	2.755	30	1	BFEF	
O=C1[C@@H](c2ccc(Cl)cc2)[C@H]2CC=C[C@H]2N1O	5497548	OTCWQBFEIBDCTF-TUAOUCFPSA-N	249.697	2.600	30	1	BFEF	
O=C1/C(=N/c2ccccc2)Oc2cc(O)ccc21	17251147	LSCKEBBFWSLSEX-PFONDFGASA-N	239.230	2.698	30	1	BFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12	72112173	WKKJGHCXVKEJNU-UXXRCYHCSA-N	238.371	2.747	30	1	BFEF	
C#CC#CCC/C=C\C(=O)N/C=C/c1ccccc1	238749200	FXSONANSYAHAJU-FZQUVCEYSA-N	249.313	2.747	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C=CC(=O)[C@@H](C)[C@@H]2C1	2356418552	MWCJPBJNXWIDGU-OZTPJHRESA-N	248.322	2.825	30	1	BFEF	
CC=CC#CC#CC=CCC[C@@H](O)CC	2356549335	YVEIHDLHFDAKNB-AWEZNQCLSA-N	202.297	2.677	30	1	BFEF	
CC[C@H](C)/N=C1\SC[C@@](C)(/C=N/O)S1	12408748	CDZHGNFOECQGOW-YYYXLBLUSA-N	232.374	2.840	30	3	BFEF	
COc1ccc(N/N=C2\C=C(C)C=CC2=O)cc1	104023794	DLXAWGJXFUVUAN-DTQAZKPQSA-N	242.278	2.548	30	3	BFEF	
C#CCCCCCCCCCOS(=O)(=O)O	28385843	UIMZMDNCGLHMGZ-UHFFFAOYSA-N	248.344	2.560	30	1	BFEF	
CO/N=C/CC(=O)c1ccc(OC(C)C)cc1	103153498	JHXSJLSZKQDMEO-NTEUORMPSA-N	235.283	2.679	30	1	BFEF	
Cc1cc2c(cc1F)[C@H](CCC#N)NCC2	962374879	MSLUBGFWNFRXDY-ZDUSSCGKSA-N	218.275	2.625	30	1	BFEF	
CC/C=C/C=C/[C@@]1(C)SC(O)=CC1=O	101365806	YNCPFAFQPAUQQV-ILMMAJNQSA-N	210.298	2.983	30	1	BFEF	
C=CCOc1c(CC=C)cccc1OC	103284715	BAFJVBDHAZSCTI-UHFFFAOYSA-N	204.269	2.989	30	1	BFEF	
C/C=C\C#CC#C/C=C\COC(=O)CC(C)C	195787324	FPIBENZMUTVCEK-NKIGAPEHSA-N	230.307	2.715	30	1	BFEF	
C=C[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@]1(C)C=C	238744750	RXMAWDYJBSHDBY-HKUMRIAESA-N	218.296	2.873	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc(O)c(Cl)c1	1772585117	YYASZIWLXAUYKK-UHFFFAOYSA-N	232.670	2.923	30	1	BFEF	
CCO/C(C)=N/Oc1cnc2ccccc2c1	199390696	HQQSFKSYUYPCLC-XNTDXEJSSA-N	230.267	2.984	30	3	BFEF	
C#CC#CC[C@H]1O[C@H]1CCCCCC=C	5157718	TVKDYKYMRUCXKP-KGLIPLIRSA-N	202.297	2.917	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3C[C@H]12	257537501	RYQABBMOWVCVPW-LLGHTPABSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)CCC1=O	2356418402	HVYUPLNMGNYFAM-OBJOEFQTSA-N	248.322	2.810	30	1	BFEF	
CSC=CC#CC(=O)c1ccccc1	2356716188	FVLHLTHPRFIJEO-UHFFFAOYSA-N	202.278	2.749	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O	144225930	BKDIGSVKCZYPHX-QXEWZRGKSA-N	248.322	2.969	30	1	BFEF	
C=C1C2=C(C[C@@](C)(CO)C2)C(=O)[C@H](C)C12CC2	238742326	LBQXFKODLSEJDY-HZMBPMFUSA-N	232.323	2.631	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C\C[C@@H]12	257374194	ACDBVOJKXAGTJM-JCGYWMJYSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C/N=C(\S)[C@]1(c2ccncc2)CCCS1	26729992	ZNOMKSQQKDDAPY-LLVKDONJSA-N	238.381	2.762	30	1	BFEF	
C#CCNc1ccc(C(=O)c2ccccc2)cc1	38976934	DVFOJWUNLFMJFI-UHFFFAOYSA-N	235.286	2.963	30	1	BFEF	
C=C1C=C([C@H](O)CCCCCCC)C(=O)O1	103299596	MOUUOAIBUXWVBM-GFCCVEGCSA-N	224.300	2.705	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H]2CC[C@@H](O)[C@H](C)[C@@]2(C)C1	238777233	LKBQARGGDFBGFF-KMCWBVRRSA-N	236.355	2.955	30	1	BFEF	
C/N=C(\S)[C@]1(c2cccnc2)CCCS1	13651040	CJDIUYZQGNXWRB-LLVKDONJSA-N	238.381	2.762	30	1	BFEF	
C[C@H]1O[C@H](CC2=CCCCC2)C=CC1=O	27317156	FWTRHQBBAJFHOA-PWSUYJOCSA-N	206.285	2.790	30	1	BFEF	
CC(=O)c1cccc(C#Cc2cccc(C)n2)c1	28346285	OBDODVKFROBXDX-UHFFFAOYSA-N	235.286	2.992	30	1	BFEF	
N#Cc1cccc([C@@H](C#N)c2ccc(F)cc2)n1	95872403	PNVVRWZRFGBBCB-ZDUSSCGKSA-N	237.237	2.748	30	1	BFEF	
CC#CC#CC#C/C=C/C=C\CCCCC=O	221265066	XQXCMZKLSMQRRM-OCBXPSTGSA-N	224.303	2.888	30	1	BFEF	
C=C/C(C)=C/CC[C@]1(C)O[C@@H]1[C@H]1OC(C)=CC1=O	238763416	OZGRROGVFLECIW-DMRXOPKOSA-N	248.322	2.928	30	1	BFEF	
N#Cc1cc(F)ccc1-c1nc2ccncc2[nH]1	587158595	PGLRYCZVGFISSQ-UHFFFAOYSA-N	238.225	2.636	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C(=O)C[C@@]3(C)O)C2(C)C	2356396677	SCSDVFYAKWAPQA-BJEMGHAFSA-N	234.339	2.565	30	1	BFEF	
CC(C)(C)C(=O)/C=C1\C(=O)Nc2ccccc21	13526135	VGCBQOHGDJSUKU-NTMALXAHSA-N	229.279	2.637	30	1	BFEF	
C=C1CC[C@@H](O)C(=C)CC[C@H](C(=C)C)C[C@@H]1O	15255492	LFGFKWGAGHTKPW-ZNMIVQPWSA-N	236.355	2.977	30	1	BFEF	biogenic
N#Cc1ccc(-c2cnn3c2CCC3)c(F)c1	1857750661	VEHNGDZZAYTZLY-UHFFFAOYSA-N	227.242	2.507	30	1	BFEF	
CC1=C2C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]2OC1=O	2356501053	MQTQYPAAVASRBY-BOCCBSBMSA-N	248.322	2.644	30	1	BFEF	
C=C1C[C@H](O)C=C(C)CC=CC(C)(C)C[C@@H]1O	2356663087	SOTOMHKZAYNRRQ-KGLIPLIRSA-N	236.355	2.977	30	1	BFEF	
CC[C@H](C)C1=C(OC)C(=O)[C@](C)(CC)[C@@H](O)C1	2356721898	RPNVRNPUCWFLOZ-NURSFMCSSA-N	240.343	2.683	30	1	BFEF	
C[C@H]1CCC2=C(O1)C(=O)c1ccccc1C2=O	6037460	XMZISKRNPYGBKE-QMMMGPOBSA-N	228.247	2.519	30	1	BFEF	
CC1=CCCC[C@@H]1[C@H]1O[C@@H](C)C=CC1=O	169318197	STOZPHLAYABICO-GMXVVIOVSA-N	206.285	2.645	30	1	BFEF	
CC[C@]1(O)CC(C)=C(c2ccccc2)C1=O	2356403560	NKRKWZPVXARWRC-AWEZNQCLSA-N	216.280	2.574	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CC[C@@]12O	2356558479	AZKRCCHLNBJNOK-DZGCQCFKSA-N	248.322	2.666	30	1	BFEF	
C=C1CC=C[C@@]23CO[C@H]1[C@@H]2[C@@H](C(C)C)CC3=O	2356611401	VXMUIEOMNCELCU-BEAPCOKYSA-N	232.323	2.749	30	1	BFEF	
C=C(CO)C1=C[C@]2(C)C(=C(O)C1=O)CCC[C@H]2C	2356712218	UUASOSRWNPHZNZ-BMIGLBTASA-N	248.322	2.682	30	1	BFEF	
C=C1C=CC(=O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	2356807775	YDANCEIYLMDJPP-LALPHHSUSA-N	234.339	2.875	30	1	BFEF	
C[C@@H]1CC[C@@H](C(C)(C)O)C2=CC(=O)CC[C@H]21	14492744	HKMVZPUXSBBANG-SUZMYJTESA-N	222.328	2.709	30	1	BFEF	biogenic
CN/N=C(/C=C/c1ccccc1)C(C)C	17253920	LTKVSEMUZWWVNX-OFPSORBISA-N	202.301	2.931	30	1	BFEF	
C=C1CC[C@@H](C(C)C)/C=C/C(=O)CC[C@H]1O	147529479	SXDSHGDZANTXEL-WQYAIIHGSA-N	222.328	2.875	30	1	BFEF	
Cc1cc2c(cc1O)C(=O)C=C(C(C)C)C2=O	238737368	GNILBGNSBYCBTM-UHFFFAOYSA-N	230.263	2.662	30	1	BFEF	
N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12	1772579762	HGLSEFGQBJTBQC-UHFFFAOYSA-N	234.262	2.684	30	1	BFEF	
C#CC#CCCC=CC=CC(=O)N1C=CCCC1	2356474346	OGBLCPGFTJJOTG-UHFFFAOYSA-N	239.318	2.652	30	1	BFEF	
CC1(C)CCC[C@@]2(C)[C@@H]3O[C@@]3(C)C(=O)[C@H]12	2356707145	ZXSSUMLXDZDERL-LGOOBZPGSA-N	208.301	2.559	30	1	BFEF	
C=C(C)C1=CC(=O)C2=C(O[C@@]13CO3)[C@H](C)CCC2	13396876	CMSREKPPETUFBI-BMIGLBTASA-N	246.306	2.889	30	1	BFEF	biogenic
CC1(C)OC(/C=C/c2ccoc2)=CC1=O	34463737	FMEWJJIZOKPFIF-ONEGZZNKSA-N	204.225	2.555	30	1	BFEF	
C=CCN1CC[C@@H]2c3cccc(C#N)c3CC[C@H]21	58677901	ZOXQOLDAOFYVMZ-HZPDHXFCSA-N	238.334	2.848	30	1	BFEF	
CC[C@H](CC[C@@H]1CO1)c1cc(O)ccc1O	95571969	HUHPNANFXCZDTD-MWLCHTKSSA-N	222.284	2.770	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]12	238766302	WKKJGHCXVKEJNU-BTFPBAQTSA-N	238.371	2.747	30	1	BFEF	
C#Cc1cccc(-c2nc3c(C)nccc3[nH]2)c1	586880647	POHNBLORFXHLGH-UHFFFAOYSA-N	233.274	2.915	30	1	BFEF	
CCCCC(=O)n1cc(C#N)c2cccnc21	1857648643	ALQSWGQCUXOKDP-UHFFFAOYSA-N	227.267	2.738	30	1	BFEF	
NC(=CC(=O)c1ccccc1)c1ccccc1	2356579686	CDFSTMGURUSUMJ-UHFFFAOYSA-N	223.275	2.869	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21	4906	ZRAGXRIXRXDXCR-DZGCQCFKSA-N	243.350	2.985	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\C[C@@H]12	85692148	ACDBVOJKXAGTJM-ZDULJEAXSA-N	248.322	2.762	30	1	BFEF	in-man
C=C(C)[C@H]1CC(=O)c2cccc3c2[C@@H]1OC3=O	238750457	SKINJSOWAIHVEO-ZWNOBZJWSA-N	228.247	2.677	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H]3C[C@H]12	238739395	NVEIGEMADUTKTM-RWBGOSSDSA-N	232.323	2.930	30	1	BFEF	
C[C@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@]2(C)[C@H]1O	253634718	USYWOLRCXBJNMO-KTDXIVQUSA-N	234.339	2.709	30	1	BFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C(C)CCC1=O	2356461067	USQSHXAIPZHJMS-OCCSQVGLSA-N	246.306	2.730	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2[C@]3(C)C[C@@H]3[C@H]3C[C@@]12C3(C)C	2356471302	OEBQIJYZRYBJPY-XZSFVTMWSA-N	218.340	2.996	30	1	BFEF	
CCCCC[C@H]1C(=O)C(Cl)=C[C@@H]1CC(=O)O	40835846	LHCVFPRKRUQJTH-RKDXNWHRSA-N	244.718	2.979	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@@]2(O)C1	2356424605	XBNHGYFVAHUWBF-FDEJFUCISA-N	234.339	2.875	30	1	BFEF	
CC(C)Cc1ccc([C@H](C)C(=O)N(C)O)cc1	26181032	LIUJRXOTKOJLOG-NSHDSACASA-N	235.327	2.836	30	1	BFEF	
C=CC(C)(C)c1nc2cc(C#N)c(C#N)cc2[nH]1	587954315	ONGJINDVMRFLGF-UHFFFAOYSA-N	236.278	2.770	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)CCC(=O)C(C)=CC[C@@H]12	2356596943	YDOSHXAMLRSCKS-DUFXMDAXSA-N	248.322	2.810	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@H](C)[C@@H]2C1	2356656348	SKDBHCPGDDTMPO-INMIOYRUSA-N	238.371	2.748	30	1	BFEF	
CC(C)[C@@H]1CC[C@H](C)[C@]2(O)CC[C@]3(C)O[C@H]3[C@H]12	2356788862	CPJKPFZMYBRFAY-WCBJTDJXSA-N	238.371	2.987	30	1	BFEF	
CC1(C)CC2=NOC(=O)C2=C(c2cccs2)O1	1772622593	LCDPCCKMHPAXRT-UHFFFAOYSA-N	249.291	2.571	30	1	BFEF	
C[C@@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@H]21	2356827125	HNMSYVIJWBXPCX-ZJUUUORDSA-N	222.328	2.711	30	1	BFEF	
Cc1nc2c(C#Cc3ccccc3)nccn2c1C	29413924	NCRDBVJDTLCJSJ-UHFFFAOYSA-N	247.301	2.746	30	1	BFEF	
COc1ccc(/C=C/[C@H]2CC(=O)C=CO2)cc1	84727189	XLAVUKOAAZDFGY-GBXSZLQWSA-N	230.263	2.580	30	1	BFEF	
C=C(C)C(=O)c1c(OC)ccc2ccc(=O)oc12	238769564	RAPCZBIYJCIERN-UHFFFAOYSA-N	244.246	2.560	30	1	BFEF	
CC#CC#CC#Cc1cc(Cl)ccc1OC	13386152	RRAILGVSQOBWBZ-UHFFFAOYSA-N	228.678	2.727	30	1	BFEF	biogenic,in-vitro
N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N)C3)c2c1	64453371	MBZJCLUPDBZVMZ-GHMZBOCLSA-N	225.295	2.634	30	1	BFEF	in-vivo
C=C(CCCCC)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O	95586170	AXJPQODPACCMFO-BFHYXJOUSA-N	224.344	2.811	30	1	BFEF	
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)=C1O	100602481	UBMUOEDBRIIXFH-NNNHXZLVSA-N	238.308	2.552	30	1	BFEF	
C/C=C/C#CC#C/C=C\COC(=O)CC(C)C	195787325	FPIBENZMUTVCEK-MQZVTSARSA-N	230.307	2.715	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CCC2=CCC(=O)[C@H](C)[C@@]2(C)C1	85847334	DHYOHSUACHSNQM-FIXISWKDSA-N	248.322	2.969	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@H](O)C[C@H]2C	238773707	CEVNHRPKRNTGKO-RYPNDVFKSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CC1=CCCC[C@@H]1[C@H]1O[C@H](C)C=CC1=O	253641763	STOZPHLAYABICO-NTZNESFSSA-N	206.285	2.645	30	1	BFEF	
C=C1C(=O)O[C@H]2c3c(C)c(O)cc(C)c3CC[C@@H]12	1772650864	NDVJGWDQEJDWTD-SMDDNHRTSA-N	244.290	2.726	30	1	BFEF	
C=CCCCC[C@@H](O)C=CC#CC#CC#CC	2356391886	HAHFYKDCBFGSGJ-MRXNPFEDSA-N	226.319	2.680	30	1	BFEF	
C=C[C@H]1CC2=C(C[C@@H]1C(=C)C)C(=O)C=CC2=O	2356652224	TYMZSWNXPVNULJ-WDEREUQCSA-N	228.291	2.779	30	1	BFEF	
CC(=CCC[C@@]1(C)[C@H]2C[C@H]1C(C)=CC2=O)C(=O)O	2356856625	SCBWJXZVGDGHPJ-SLEUVZQESA-N	248.322	2.969	30	1	BFEF	
C=CCc1cccc2nc(C(=C)CN(C)C)[nH]c12	587190364	KATOBMPCRPBQQA-UHFFFAOYSA-N	241.338	2.866	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C3=C(C(=O)C[C@@H]12)C(=O)OC3	2356523224	KROHDAYOZQUCQB-NHYWBVRUSA-N	248.322	2.645	30	1	BFEF	
O=C1C=CO[C@@H](/C=C/c2ccccc2)C1	34278822	FZAHUWLRLKATJP-YBJDMEARSA-N	200.237	2.572	30	1	BFEF	
CC1=C[C@@H]2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)[C@H]2CC1	40980664	CGBNIHVFQQVBKM-FDRIWYBQSA-N	248.322	2.801	30	1	BFEF	
OCC/C=C/C=C/C#Cc1cccs1	215437247	FAEUHJHDEWOUPO-ZPUQHVIOSA-N	204.294	2.594	30	1	BFEF	
Cc1c(O)cc(C(=O)C2=CCC[C@@H](C)O2)cc1O	2356322932	DORHNHKPQUWTEA-MRVPVSSYSA-N	248.278	2.672	30	1	BFEF	
CC1=CC(=O)C([C@@H]2CCCC2(C)C)=C(O)C1=O	2356699980	PYNDKAUJUZDUQF-VIFPVBQESA-N	234.295	2.723	30	1	BFEF	
C=CC(C)=CCC=C(C)[C@H]1C(=O)C=C(C)[C@H]1O	2356808666	ZAYDNYGIHXQFGX-LSDHHAIUSA-N	232.323	2.961	30	1	BFEF	
C=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC	8689798	HXCNGCDTAVNVNS-GFULKKFKSA-N	236.311	2.977	30	1	BFEF	
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(C#N)ccc12	13673555	WFSQIXHBUDPSMK-YPMHNXCESA-N	239.322	2.705	30	1	BFEF	
O=C1C=C(N=C2CCCC2)c2ccccc2C1=O	103180850	NPDLABKKGLUJJO-UHFFFAOYSA-N	239.274	2.808	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]([C@@H](C)CC[C@H]2O)[C@@H]1O	2356560083	RXAFLEDZEBYEQU-BBZRCZKMSA-N	238.371	2.747	30	1	BFEF	
C/C1=C/CCC2=C[C@H](OC2=O)C(C)(C)/C=C\C1=O	31168627	CAHQQYHQUHYOGU-DCHWWWNVSA-N	246.306	2.730	30	1	BFEF	biogenic,in-vitro
C#CC#CCCC=CC=CC(=O)NC[C@H](C)CC	2356639515	TWRMPJKEQKPLJO-OAHLLOKOSA-N	243.350	2.678	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]1CC[C@]1(C)C[C@@H]3O[C@]3(C)[C@H]21	2356785079	RIZDJCPLWWGOHC-BNZRVORESA-N	234.339	2.805	30	1	BFEF	
C=C1C[C@]2(OC1=O)[C@@H]1CC[C@@H](C1)C2(C)C	25983308	RMHOLYVZMZEYFM-CWSCBRNRSA-N	206.285	2.684	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)CC(=O)C[C@H]2C	85912819	YKAYVNCAHDGJNI-QVHKTLOISA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
CCCC/N=C1\C=C(O)c2ncccc2C1=N	101482013	JQWCVMPYXLQNRA-GZJXCLNASA-N	229.283	2.603	30	1	BFEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)CCC1=O)OC(=O)[C@@H]2C	238744527	HVYUPLNMGNYFAM-SRQZBIJSSA-N	248.322	2.810	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)C[C@@H]12	15208454	SWIPEIJPNVNEPT-BYNSBNAKSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C(C)[C@@H](C)N(O)c1ccc(Cl)cn1	73196851	KBTFYNYJMBYLHT-MRVPVSSYSA-N	212.680	2.895	30	1	BFEF	
COc1ccc(/C=C/C=C2C(=O)CCC2=O)cc1	169322435	QDBFSNFHAJCECI-NSCUHMNNSA-N	242.274	2.567	30	1	BFEF	
C=C1[C@H](O)CC(C(C)C)=C[C@@H]2[C@H]1CC[C@@]2(C)O	2356396657	RIHFOXRVYXEQLJ-GBJTYRQASA-N	236.355	2.667	30	1	BFEF	
C=C[C@H](O)C#C[C@H](O)C=CCCCCCCC	2356567247	NFLUODVHUXAQCH-LSDHHAIUSA-N	236.355	2.814	30	1	BFEF	
CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(=O)C=C12	35994096	QSCUHKDLNLVMNB-SCDSUCTJSA-N	222.328	2.709	30	1	BFEF	
C=C1OC(=O)C(=CCCCCCCC)[C@H]1O	2356585183	GTRPOAYDIMUHJJ-LBPRGKRZSA-N	224.300	2.705	30	1	BFEF	
CCCCC[C@H](O)/C=C/C=C/C#CCCCO	13835261	RBGVFSUDBDJGLP-WSCGKMLTSA-N	236.355	2.816	30	1	BFEF	
CC1=CC[C@]2(CC1=O)[C@H](C)C[C@H](O)[C@@H]2C(C)C	14442525	ADNFCKCPNFGLCH-DHMWGJHJSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C[C@@H]1C[C@@H]2[C@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475917	USYWOLRCXBJNMO-ZRPPUJLASA-N	234.339	2.709	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(O)CCC[C@H](C)[C@@]2(C)C1	2356480603	JLZQROAJJWHAJA-GBJTYRQASA-N	238.371	2.892	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@@H](C)[C@H]2C1	2356656344	SKDBHCPGDDTMPO-DIAXPKBXSA-N	238.371	2.748	30	1	BFEF	
CCON/C=N/c1ccc(OCC)c(C)c1	5863545	CMXIVYNDJJKVRN-UHFFFAOYSA-N	222.288	2.595	30	1	BFEF	
CC1=C2[C@@H]([C@H](C)C[C@H]2O)[C@H]2[C@@H](CC1=O)C2(C)C	38998241	NBURJTWYUXMZMQ-KVFFALJZSA-N	234.339	2.565	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H](CCC(C)=O)N(O)c1ccccn1	73157546	ISCCHRRXCVVEQA-GFCCVEGCSA-N	234.299	2.591	30	1	BFEF	
C=C1CO[C@H]2C[C@@H]1Cc1c2ccc(O)c1C	1857763873	FFTLDMIFINYSII-HZMBPMFUSA-N	216.280	2.891	30	1	BFEF	
CC1=C2[C@H](O)C[C@@]2(C)[C@@H]2CC(C)(C)C=C2C1=O	2356335199	VYCFKSRAXPXTML-HFAKWTLXSA-N	232.323	2.629	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]2CCC[C@@H](C)[C@@]12O	2356400707	HTUABYQCHWMMCE-BIGJJFBESA-N	236.355	2.955	30	1	BFEF	
CN1C(=O)[C@@](CC=O)(C(C)(C)C)c2ccccc21	5922438	ZSLXJJFXYKBEKK-HNNXBMFYSA-N	245.322	2.536	30	1	BFEF	
Cc1nc(C#Cc2cccnc2)c(C)s1	13680913	JDFSJBMBMZRXML-UHFFFAOYSA-N	214.293	2.555	30	1	BFEF	in-vivo
C#CCN(CCF)[C@H](C)Cc1ccccc1	73160008	ZKSBNFGJRLFTMX-CYBMUJFWSA-N	219.303	2.522	30	1	BFEF	
O=C1C(=O)c2ccccc2C(O)=C1C1CCC1	101270144	BCOUPKPOQVXEPR-UHFFFAOYSA-N	228.247	2.521	30	1	BFEF	
C/C=C/C#CC#CC/C=C/CCCOC(C)=O	238751084	LKCMSCBQNONMEP-QJRLLOQJSA-N	230.307	2.859	30	1	BFEF	
N#Cc1cccc2c(N)cc(C(F)(F)F)nc12	957628801	OPROYDVOVSPWLK-UHFFFAOYSA-N	237.184	2.707	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C=O)[C@@H]2C[C@H](O)C[C@@H](C)[C@@H]2C1	2356458113	GOELXXTWMYTHIT-MBIARJLFSA-N	236.355	2.811	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](C1)C(=C)C[C@@H](O)[C@@H]2O	2356825628	HTGDCVIGXYGRRV-ARILJUKYSA-N	236.355	2.667	30	1	BFEF	
C=C1CC[C@H]2[C@](C)(O)CC[C@H](C(C)C)[C@]2(O)C1	14918652	AHNGXHRYFGQWSL-LXTVHRRPSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
CCNc1ncc(C#Cc2ccc(C)cc2)cn1	40979385	GYFYWPSQVADXBR-UHFFFAOYSA-N	237.306	2.617	30	1	BFEF	
C=C1C(=O)O[C@H]2CC(C)=CCCC(=C)[C@H](O)C[C@@H]12	2356387893	KOZHGHBBKHOGEC-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)O[C@H]2C[C@@H]2[C@@H]1CC2(C)C	38590270	LPNFWWBDWLFIFV-DGMCESFYSA-N	236.355	2.907	30	1	BFEF	
CCCCCCCCC[C@H](O)CNC(C)=O	96913207	XAXBRBPUKYGRTP-ZDUSSCGKSA-N	229.364	2.624	30	1	BFEF	
N#Cc1ccc2c(C(=O)[C@H]3CCOC3)coc2c1	587278924	XCSZXDOPIADLHE-JTQLQIEISA-N	241.246	2.524	30	1	BFEF	
C[C@H]1CO[C@@]23C=C4C=C[C@@H](C)[C@]4(C)C[C@@]12O3	2356410409	KQKUUJCVSOPQBP-JPKGWIMLSA-N	218.296	2.660	30	1	BFEF	
CNc1ccc(C#Cc2ccc(O)cc2)cc1	28642775	OAPVMXXRLKLWBL-UHFFFAOYSA-N	223.275	2.834	30	1	BFEF	
CC1=C[C@H]2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)[C@H]2CC1	40980666	CGBNIHVFQQVBKM-LWWSYDQCSA-N	248.322	2.801	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@@H]2C[C@H](O)[C@H](C)[C@@H]1C2	100780408	TZZOUTYFTVJIFX-VJFWYMLFSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)C[C@H](O)[C@@H]12	169289486	PDEJECFRCJOMEN-QUNOJYCZSA-N	248.322	2.522	30	1	BFEF	
C=C1C=C[C@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12	230090539	GQPOONXHFROSAO-UKTARXLSSA-N	248.322	2.537	30	1	BFEF	
C=C(C)Cn1ncc2ccc(Cl)cc2c1=O	587652922	OGNREJKUBXYORT-UHFFFAOYSA-N	234.686	2.626	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1ccc(OC)cc1	1911583914	LTEFAUQMGMGITM-LJLILKBBSA-N	248.322	2.829	30	1	BFEF	
C[C@@H]1CC[C@H]2C(C)(C)C=CC(=O)[C@]2(C)O1	2356729295	VHXSDDGLWSACCZ-GBIKHYSHSA-N	208.301	2.725	30	1	BFEF	
C#C[C@@H]1CC[C@]2(C)C=CC[C@@H](CO)[C@H]2C1	13385356	GJZDVRWPSAQWEN-RQJABVFESA-N	204.313	2.611	30	1	BFEF	biogenic
C=C1C(C)=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]12C	14449315	MGYFDYDNOJDWGH-YDHLFZDLSA-N	234.339	2.875	30	1	BFEF	biogenic
C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@]12O	15208369	CKGNGZNSTIOFOY-QPSCCSFWSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1CCC[C@@]2(C)[C@H]1C[C@H](C(C)(C)O)C[C@H]2O	15208634	HBLPLOOINDMPIE-XPCVCDNBSA-N	238.371	2.891	30	1	BFEF	biogenic
N#C[C@@H]1[C@@H]2CC[C@@H]([C@H]1C#N)[C@@H]1[C@@H]2N1c1ccccc1	169355434	ZBELJUULTIMALZ-KPRKPIBOSA-N	249.317	2.563	30	1	BFEF	
C=C(C)[C@H]1Cc2cc(C(C)=O)c(OC)cc2O1	14511030	IYMJMWNDRCWQPW-GFCCVEGCSA-N	232.279	2.777	30	1	BFEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12	28537334	RYQABBMOWVCVPW-CMFZEQLMSA-N	248.322	2.762	30	1	BFEF	biogenic,in-vitro
Cc1ccn2c(C(=O)C3CC3)cc(C#N)c2c1	53294798	JGGHKIFBWQRPKU-UHFFFAOYSA-N	224.263	2.712	30	1	BFEF	
N#Cc1cccc(-n2ccc(-c3cccnc3)n2)c1	103224469	FWIRAYALBWXCDD-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C[C@@H]1CC[C@H]2C(C)(C)C(=O)[C@]3(C)C(=O)C=C[C@]123	136513873	YQHSMMDPMZHSTH-QPNXVFALSA-N	232.323	2.773	30	1	BFEF	
CC(=O)C1=C2C=C(C)CC[C@H]2[C@@H](C)CC1=O	13387676	JGGPAEFEKFAXSS-ONGXEEELSA-N	218.296	2.837	30	1	BFEF	biogenic
CC1=CCCC[C@@H]1[C@@H]1O[C@H](C)C=CC1=O	253641761	STOZPHLAYABICO-MDZLAQPJSA-N	206.285	2.645	30	1	BFEF	
C#CCN1CCC[C@@H]2c3cccc(O)c3CC[C@H]21	13781530	BCEKUFMALFETIP-UKRRQHHQSA-N	241.334	2.520	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C)CC(=O)C[C@H]2CO	257677453	YKAYVNCAHDGJNI-XFMPKHEZSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
C#CC#CC#CC=CCCCCCCCC(=O)O	2356858586	TVNGNHOOTQXKEL-UHFFFAOYSA-N	242.318	2.998	30	1	BFEF	
O=C(Oc1ccccc1)[C@@H]1O[C@H]1c1ccccc1	1762180	GBQMNXWHCORGMC-UONOGXRCSA-N	240.258	2.732	30	1	BFEF	
N/C(=N\c1cccc(Cl)c1)c1ccccc1N	5582956	NLJDVHOJYUCWAL-UHFFFAOYSA-N	245.713	2.959	30	1	BFEF	
CC(=O)c1ccc(-c2ccc(C#N)n2C)cc1	58541140	QDWNGGYWKLJWKO-UHFFFAOYSA-N	224.263	2.766	30	1	BFEF	
CC1=C[C@@H]2OC(=O)C3=CC(=O)CC(C)(C)[C@]32CC1	139077800	BXJFDGRAZIMKRU-SWLSCSKDSA-N	246.306	2.564	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@]2(O)C1	2356419525	VYURTLPOXNXZPV-ILXRZTDVSA-N	236.355	2.813	30	1	BFEF	
CC/C=C/C#CC(=O)c1ccc(/C=C/C(=O)O)o1	1531122	ZLZFXXJOALTVDA-FJMRRMLCSA-N	244.246	2.530	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1C(=O)C[C@]3(C)O)C2(C)C	238739496	SCSDVFYAKWAPQA-DECHUDPFSA-N	234.339	2.565	30	1	BFEF	
C=C1CC/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O	238751583	KYCKEGJVFFKZTR-QOHHBZBFSA-N	246.306	2.730	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@H]2C1	238778688	ADOJPZPXLMKAGB-BARDWOONSA-N	236.355	2.668	30	1	BFEF	
CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](C=O)[C@H]12	2356692480	XECFDRGFRLJDOV-QNSTZXKLSA-N	224.344	2.645	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@](O)(C(=C)CO)C[C@H]12	15206527	SDWGOFYIBUYAQT-RBSFLKMASA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H](C)C[C@H]1c1ccc([N+](=O)[O-])cc1	45259404	WESMVXZGTWUUSN-QPUJVOFHSA-N	247.250	2.570	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@H]1CO	2356630119	COFRFTFQFZXBFL-SFDCQRBFSA-N	238.371	2.748	30	1	BFEF	
C=C(C)[C@@H]1C[C@@H](O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1	14450473	AHROGQKIGMNGTG-FKGLVLAHSA-N	234.339	2.875	30	1	BFEF	biogenic,in-vitro
C/C=C(/C)C(=O)O[C@]12C[C@H](C(=O)C=C1C)C2(C)C	14505903	UANGPELAXCRPMZ-YVNWLLHUSA-N	248.322	2.810	30	1	BFEF	
CC(C)c1ccc(C[C@H](CS)C(=O)O)cc1	26962344	GIXJHRSQWTWUHP-GFCCVEGCSA-N	238.352	2.983	30	1	BFEF	
O=C(NO)[C@H](Cc1ccccc1)c1ccccc1	45291616	SZZUTOJFUFBUFD-CQSZACIVSA-N	241.290	2.518	30	1	BFEF	
CC(C)(C(=NO)c1cccnc1)c1cccnc1	253632970	FKVVNDYKGAPFFC-UHFFFAOYSA-N	241.294	2.633	30	1	BFEF	in-vivo
Cc1cnc2[nH]c(C#Cc3ccccc3)nc2c1	587953486	LBZZUJSCBORZAT-UHFFFAOYSA-N	233.274	2.666	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@](C)(O)C2=C[C@@H](O)[C@H](C)[C@@H]2C1	1857641370	ANEYZBMPDDOFDL-GGUBGCTKSA-N	236.355	2.667	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](O)C(C)=CC[C@@H]12	2356607623	XQUFOUZQKNYMIU-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
C=C1CC=C[C@@]23CO[C@H]1[C@H]2[C@@H](C(C)C)CC3=O	2356611404	VXMUIEOMNCELCU-NGFQHRJXSA-N	232.323	2.749	30	1	BFEF	
COc1ccc(N/C=C2\C=CC=CC2=O)cc1	104027407	ZGTOLJMHWXFWGO-ZHACJKMWSA-N	227.263	2.686	30	3	BFEF	
O=C(O)c1ccccc1/C=N/c1ccccc1O	196729376	MIMNVEFWUBCBOM-OQLLNIDSSA-N	241.246	2.841	30	1	BFEF	
O=C(/C=C/c1ccc(O)cc1O)c1ccccc1	13483585	LKNPFZQVNZFLIC-VQHVLOKHSA-N	240.258	2.994	30	3	BFEF	endogenous,in-man
CC1=C[C@H]2CC=C(C(=O)O)[C@@H]2[C@H](CC(C)C)C1=O	38870888	PAAFIIOBYWWYMS-KGYLQXTDSA-N	248.322	2.825	30	1	BFEF	biogenic,in-vitro
CN1[C@H]2CC[C@@H]1CC(=NOCc1ccccc1)C2	49054627	VTNOZEZJNIVGAV-GASCZTMLSA-N	244.338	2.816	30	1	BFEF	
C[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	100779253	MSSWKGZMPUXALD-YFCNSXCBSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C[C@@H]1CC[C@]2(O1)C(C)(C)CC[C@H]1O[C@]12C	2356406369	UMPJGYMTINHTJX-WFFHOREQSA-N	210.317	2.902	30	1	BFEF	
CC[C@@H](C)C1=CC(=O)[C@@](C)(CC)C(=O)C1=CO	2356447915	JGBKZRJZYDCGRW-YMTOWFKASA-N	236.311	2.969	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@@H](O)C=CC(=C)[C@H]2C1	14452403	GQPOONXHFROSAO-GUIRCDHDSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
Cc1ccc2c(c1)CC[C@@H]1[C@@H](C)C(=O)C=CN21	27209127	WCPYNROBHCBVBH-DGCLKSJQSA-N	227.307	2.849	30	1	BFEF	
C#CCN(C)[C@H](C)[C@@H](F)c1ccccc1	73160010	LUGLODFDTPSDMS-DGCLKSJQSA-N	205.276	2.651	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)C[C@H]12	158280453	CHKPFVHCBRAVJP-IPUZXADRSA-N	248.322	2.522	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C/[C@@H]1CC[C@@H](OC)O1	238739131	VHOLSJRVSZUCOS-OVJVSXKJSA-N	242.318	2.833	30	1	BFEF	
CC(=O)C=C[C@@H]1[C@H](C)CC(=O)CC1(C)C	2356418511	LFINYQLDKKVZCA-BXKDBHETSA-N	208.301	2.773	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)C(=O)CC=C(C)CC[C@H]12	2356607274	SSRIXHPLUYPDEB-OCCSQVGLSA-N	246.306	2.730	30	1	BFEF	
C[S+](C)CCC(=O)Nc1ccc(Cl)cc1	26985403	ANUNXKMDVHFWRM-UHFFFAOYSA-O	244.767	2.547	30	1	BFEF	
CC(C)(Cl)c1nc2cc(C#N)c(C#N)cc2[nH]1	587007067	BCBQSSZLMYDSIA-UHFFFAOYSA-N	244.685	2.780	30	1	BFEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O	2356387894	KOZHGHBBKHOGEC-RDBSUJKOSA-N	248.322	2.522	30	1	BFEF	
CC1=C2OC[C@@H](C)c3ccc(C)c(c32)C(=O)C1=O	6071466	SYWTYRLIJCHSLJ-MRVPVSSYSA-N	242.274	2.625	30	1	BFEF	biogenic,in-vitro
Cc1[nH]nc(O)c1/N=N\c1ccccc1C#N	17919132	HCBZDKLRXHEABD-PFONDFGASA-N	227.227	2.711	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC/C(=C(\C)CO)C[C@@H]12	238766984	WOUWIAPWHCZUBH-HFMUISPQSA-N	236.355	2.813	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@H](O)CCC2=C[C@H]1OC2=O	2356727910	XJUHTEFWFCFCBI-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
O=C(O)c1ccc(/N=C/c2ccc(O)cc2)cc1	3160186	HRLVVRLMLAPCBI-OQLLNIDSSA-N	241.246	2.841	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(CO)CC[C@@H]2[C@@H]1CC2(C)C	14920603	PUIHQHPNBOICHY-BHPKHCPMSA-N	236.355	2.909	30	1	BFEF	
C#C[C@H]1CC[C@]2(C)C=CC[C@H](CO)[C@@H]2C1	238772887	GJZDVRWPSAQWEN-CRWXNKLISA-N	204.313	2.611	30	1	BFEF	
CC(C)(Cl)c1nc2ccc(C#N)cc2[nH]1	587008157	KXCLNYAGEPEXOF-UHFFFAOYSA-N	219.675	2.908	30	1	BFEF	
CC(=CCC[C@]1(C)[C@H]2C[C@H]1C(C)=CC2=O)C(=O)O	2356856624	SCBWJXZVGDGHPJ-HUBLWGQQSA-N	248.322	2.969	30	1	BFEF	
C=C[C@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(O)cc21	15268285	DYXGWEYZDXILMS-IINYFYTJSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C[C@@H]1C[C@@H](C(C)(C)O)Oc2cc(C)c(O)cc21	15268290	USPLMZMYYNDHOT-YGRLFVJLSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
c1ccc(-c2ccc(/N=C3\NCCO3)cc2)cc1	40412478	INGYJPLDODMIEL-UHFFFAOYSA-N	238.290	2.961	30	1	BFEF	
C#CCN(C)CC(=C)c1cccc(Cl)c1	299844633	MDTINFNBYQKDNZ-UHFFFAOYSA-N	219.715	2.918	30	1	BFEF	
CC1(C)[C@@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(CC[C@H]21)CO3	2356557246	HCBBFMFEVRXQGI-XFWGRBSCSA-N	236.355	2.599	30	1	BFEF	
CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)CO)C[C@H]12	2356796428	NFJODOYPYNNEFO-OSRDXIQISA-N	236.355	2.957	30	1	BFEF	
C=C[C@@H]1C[C@H](C(C)(C)O)Oc2cc(C)c(O)cc21	15268287	USPLMZMYYNDHOT-QMTHXVAHSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H]1Cc2c(OC)cc(OC)cc2O1	34175645	LARLKGWCSHGPBQ-NSHDSACASA-N	220.268	2.583	30	1	BFEF	
CC[C@@]1(C)O[C@H]1CCC(C)=CCC(=O)OC	2356441217	JSORAKUVTJZTFV-WCQYABFASA-N	226.316	2.844	30	1	BFEF	
CC[C@H](C)C1=C(OC)C(=O)[C@@](C)(CC)[C@H](O)C1	2356721899	RPNVRNPUCWFLOZ-PXWWUCIGSA-N	240.343	2.683	30	1	BFEF	
C=CCCC[C@H]1O[C@H]1C=CC#CC#CC#CC	2356761656	TWFPPJZBGHLAMD-CVEARBPZSA-N	224.303	2.696	30	1	BFEF	
CC[C@@H](CC[C@@H]1CO1)c1cc(O)ccc1O	95579477	HUHPNANFXCZDTD-GXSJLCMTSA-N	222.284	2.770	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)C/C=C(\C)CC[C@@H]12	238757879	SSRIXHPLUYPDEB-MNMLHNCBSA-N	246.306	2.730	30	1	BFEF	biogenic
C#C[C@@H]1CC[C@@]2(C)[C@H](O)C=CC(=C)[C@H]2C1	238774148	QALHSZMWMIPGOE-AAVRWANBSA-N	202.297	2.529	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(C)=CC[C@H]12	2356738546	TXXSOUFHWOHCLV-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C/C(NN1[C@@H](C)CCC[C@@H]1C)=C1/C=CC=CC1=O	103980226	UCICAAKDJCZLFM-XILWIIGUSA-N	246.354	2.723	30	3	BFEF	
CCCC1=C(O)C(=O)c2ccccc2C1=O	5114627	YLXBHRSUAARBCT-UHFFFAOYSA-N	216.236	2.678	30	1	BFEF	
C=C(C)Oc1cc(=O)oc2ccccc12	14443515	UUTFFHNHMRSARV-UHFFFAOYSA-N	202.209	2.705	30	1	BFEF	endogenous,in-man
C=C1C[C@H](O)C=C(C)[C@@H]2[C@H]1CC[C@@H](O)C2(C)C	15262469	BQBQOPFBRCPZOA-IGQOVBAYSA-N	236.355	2.667	30	1	BFEF	biogenic
C=C1CC[C@H](C(C)(C)O)C[C@@H]2[C@@H]1CC[C@@]2(C)O	15265092	BOHKTRDVMITGRB-KYEXWDHISA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1CC[C@@]2(O)C[C@H]1[C@@]2(C)[C@H](O)CC=C(C)C	214751594	ASWZAXPFBDEXHZ-APIJFGDWSA-N	236.355	2.811	30	1	BFEF	
CN1CCC[C@@H]1CC(=O)/C=C/c1ccccc1	13431899	CQBUTECROSOOEZ-ATWMFIQVSA-N	229.323	2.753	30	1	BFEF	
COc1cccc(OCC#Cc2ccccn2)c1	34456176	NUGIZDIFZXSZAH-UHFFFAOYSA-N	239.274	2.521	30	1	BFEF	in-vivo
C=CCC[C@]1(C)NCCc2c(C(=O)O)cccc21	963130437	IWUGTJIVWYKEKM-HNNXBMFYSA-N	245.322	2.712	30	1	BFEF	
C=CCCC=CC=CC#CC#C[C@H](O)C=C	2356390015	OKLMJNJENBHQLD-OAHLLOKOSA-N	212.292	2.619	30	1	BFEF	
C=C[C@@H](C)[C@H](C(=O)c1ccccc1)N(C)C	205937	GSXQOQKFUFVXLV-DGCLKSJQSA-N	217.312	2.622	30	3	BFEF	
C=C1CCC[C@@]2(C)[C@H]1CC(=C(C)C)[C@H](O)[C@@H]2O	35962937	IJTIXFJMOOVKPI-AJNGGQMLSA-N	236.355	2.811	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](O)CC[C@H](C)[C@]2(O)C1	238734034	VKWOWUKOWUJMKB-AIEDFZFUSA-N	238.371	2.891	30	1	BFEF	
COc1ccc(C(=O)C#C/C=C\SC)cc1	238741179	WHRFJAWYQNMTIP-WMZJFQQLSA-N	232.304	2.758	30	1	BFEF	
C=C1[C@H]2CC[C@@](C)(O)[C@@H]2C=C(C(C)C)C[C@H]1O	2356396658	RIHFOXRVYXEQLJ-KBUPBQIOSA-N	236.355	2.667	30	1	BFEF	
CC1=C2C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]2OC1=O	2356501056	MQTQYPAAVASRBY-XJFVKYJOSA-N	248.322	2.644	30	1	BFEF	
CC(C)[C@@]1(O)CC[C@]2(C)O[C@H]2[C@@H]2[C@H](C)CC[C@H]21	2356543093	DWLXWYHSRSVUSR-JNWWKETESA-N	238.371	2.987	30	1	BFEF	
CC1(C)C[C@@]2(C)CCC3=CC(=O)C=C[C@@]32O1	203763539	YNLJPXXBSDHLSY-ZIAGYGMSSA-N	218.296	2.790	30	3	BFEF	
CC1=C2[C@@H]3[C@H](CCC3(C)C)[C@@H](C)[C@]2(O)CC1=O	14455665	WQXRIIGKUINWOC-FRWLMAKKSA-N	234.339	2.709	30	1	BFEF	biogenic
C[S+](C)CCC(=O)/C=C/c1ccccc1	27431669	FFJAXCDPPUNHIH-CMDGGOBGSA-N	221.345	2.537	30	1	BFEF	
O=C1C(=O)c2c(ccc3c2CCCC3)C=C1F	1857754716	QRFWSOPSYGQNHN-UHFFFAOYSA-N	230.238	2.641	30	1	BFEF	
C=C1CC=CC(C)(C)C[C@H](O)C(C)=CC[C@H]1O	2356401839	QETDLTFNRYOLAT-KGLIPLIRSA-N	236.355	2.977	30	1	BFEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C[C@H](C)C(=O)C[C@@H]12	2356432659	IEVRRNVEPZMZKC-RVMXOQNASA-N	236.355	2.955	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C(=O)CCC(=C)[C@H]2C1	14451461	NSWYDQDLHIJCPK-JMSVASOKSA-N	248.322	2.969	30	1	BFEF	biogenic
C=C1CCC[C@]2(C)CC[C@@](O)(C(C)C)[C@@H](O)[C@@H]12	15208593	COXVAMQBQZJIAL-LXTVHRRPSA-N	238.371	2.891	30	1	BFEF	
CC(C)(C)/C=C/C(=O)C[C@H](O)C(C)(C)C	40564505	TWPKYXKVCQTAHK-AEZGRPFRSA-N	212.333	2.955	30	1	BFEF	
C#C/C=C\C[C@@H](O)[C@H](O)C/C=C\C/C=C\CC	238734691	IAEFGPNTEIJHNJ-DJUMBGJCSA-N	234.339	2.590	30	1	BFEF	
CC1=C(CC[C@@H](C)O)C(=O)c2ccccc2C1=O	1857619063	QUFGGGLTVHRJKV-SECBINFHSA-N	244.290	2.543	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)C[C@@H]1C(=C)C	15149940	PREYUFUUILQIMJ-GUIRCDHDSA-N	238.371	2.913	30	1	BFEF	biogenic
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)O	40828685	FDXOLTKNPDKRPV-PEDHHIEDSA-N	222.328	2.661	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC[C@H]3O[C@]3(C)CC[C@@H]12	169363257	GEKKXBNQQCFXAH-FWASHPMJSA-N	248.322	2.762	30	1	BFEF	
C=C[C@H](O)C#CC#CC=CC=CCCCC	2356470402	ZFRFUEUAQAPXBJ-HNNXBMFYSA-N	214.308	2.843	30	1	BFEF	
CC(NCc1ccco1)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356621553	GVSUTPOSFVGGRI-SMDDNHRTSA-N	245.322	2.888	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](CO)C[C@@H](O)C[C@H]2C	38675369	LOLOOEMMLLRJKC-ZSAUSMIDSA-N	238.371	2.748	30	1	BFEF	biogenic,in-vitro
O=C1/C(=C/c2ccccn2)Cc2ccc(O)cc21	1857536441	WFRZALLEKZONLT-DHZHZOJOSA-N	237.258	2.610	30	1	BFEF	
C=C[C@H](C1=CC(=O)C=CC1=O)c1ccccc1	8214929	GHCDJBVCFINEBQ-ZDUSSCGKSA-N	224.259	2.591	30	3	BFEF	biogenic,in-vitro
Cc1coc2c1[C@](C)(O)[C@@H]1C(=C2)C(=O)CC[C@H]1C	13300768	JQQMJMQBRBEIJP-ZBVHDKTDSA-N	246.306	2.808	30	1	BFEF	biogenic
C[C@H]1CC[C@@]2(C)CCC(=O)C=C2C=C1C(=O)O	2356334603	KDBUFFZDANTVQQ-XPTSAGLGSA-N	234.295	2.723	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@H](O)[C@@H](O)C=C(C)CC1	2356573192	CNJFKLRIMOBKBS-KKUMJFAQSA-N	236.355	2.977	30	1	BFEF	
CN(C)CCC[C@H](C#N)c1ccc(F)cc1	95872463	IIEUBPOOTNVBON-GFCCVEGCSA-N	220.291	2.775	30	1	BFEF	
CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1	101720578	MRMJYYSCIZWIOJ-CXUHLZMHSA-N	244.294	2.985	30	1	BFEF	
C=C(C)[C@H]1C[C@H](C=O)[C@H]2C[C@@H](O)C[C@H](C)[C@H]2C1	238741493	GOELXXTWMYTHIT-XDSHMYFISA-N	236.355	2.811	30	1	BFEF	
C=C[C@]1(C)CC2=C(C[C@@H]1C(=C)C)[C@H](O)C=C[C@@H]2O	2356596821	SQXTYAWGCAPKAP-LVQVYYBASA-N	246.350	2.753	30	1	BFEF	
C#CC#CCC/C=C\C=C\C(=O)N1C=CCCC1	14825601	OGBLCPGFTJJOTG-BRSIODNASA-N	239.318	2.652	30	1	BFEF	endogenous,in-man
CC(C)C/C=C/C(=O)C[C@H](O)CC(C)C	40565244	TXZOZUXSDITHEK-VUDGCMKMSA-N	212.333	2.955	30	1	BFEF	
CC(C)(C)/C(=N\Nc1ccccc1)C(=O)O	1911577028	VDGPQXRSQOJKND-UVTDQMKNSA-N	220.272	2.585	30	1	BFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@H]2[C@H]1CC2(C)C	2356395968	YYCODSJFNVTWKN-XDQVBPFNSA-N	236.355	2.667	30	1	BFEF	
C=C1C(=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@]12O	2356549838	HNSDLIGSLVJPQF-WCUVEOEZSA-N	234.339	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=CC[C@@H]12	2356581080	JOEBJGMBYIYVJI-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
N#Cc1cccc(-n2cc(-c3ccccn3)cn2)c1	13582324	SLFBHONCPFNHGU-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	in-vivo
CC(C)Cc1ccc([C@@H](C)C(=O)N(C)O)cc1	26181027	LIUJRXOTKOJLOG-LLVKDONJSA-N	235.327	2.836	30	1	BFEF	
C=CCn1ncc2c(C)nc(CCC)n2c1=S	29415522	OIIOHQAIJBLQOW-UHFFFAOYSA-N	248.355	2.707	30	1	BFEF	
COc1ccc2[nH]c3c(c2c1)C(=O)C(C)=CC3=O	38590743	NNYWFYCTKFMALH-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	
Cc1cccc(-c2nc(CN(C)CC#N)co2)c1	72182190	MSPCXNXEEMPYIJ-UHFFFAOYSA-N	241.294	2.605	30	1	BFEF	
CC1=CC(=O)/C(=C(O)/C=C/c2ccccc2)C1=O	101062074	DZCWMHWUNHNFIA-DZSZGWLZSA-N	240.258	2.610	30	1	BFEF	
CC1(C)CC(O)=C/C(=N\[C@H]2CCC[C@@H](O)C2)C1	103341449	NVAPZHNEFJMOAG-CXLKBUJLSA-N	237.343	2.993	30	1	BFEF	
C=C1[C@@H](C[C@H]2C[C@H](O)C=C2C)C(C)(C)C[C@H]1O	34456099	FJECUPOJMUFFHN-AAVRWANBSA-N	236.355	2.667	30	1	BFEF	
CC[C@H](C)[C@@H]1C(=O)C(C)=C[C@H]2CC=C(C(=O)O)[C@@H]21	2356340646	UMNIESTYROBLJP-YPWHJJHSSA-N	248.322	2.825	30	1	BFEF	
NCCCCC#CCCCCCCCCN	28652728	DXNQGGKBKGCEKI-UHFFFAOYSA-N	224.392	2.808	30	1	BFEF	
C=C(C)[C@@H](C)N(O)c1cccc(CC)n1	73170165	RYGKPJOVKPFBCO-SNVBAGLBSA-N	206.289	2.804	30	1	BFEF	
C=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1O	238772224	XFRADCOKSLIXIG-FMVNMVDZSA-N	234.339	2.875	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(CC)cc2[nH]1	587257517	DDOFYZBIXPOSDW-CQSZACIVSA-N	229.327	2.875	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)C2=CC[C@H](O)[C@H](C)[C@]2(C)C1	2356452705	ADFOBJKOWRHSOK-WJNVRWDZSA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)[C@@H](C(C)C)C[C@H]12	2356457845	ALPLZNPUEYDVBY-NIFZNCRKSA-N	238.371	2.747	30	1	BFEF	
CC#CC#CC#CCC=CCCCCOC(C)=O	2356524545	JBBWQVAJRJHVTE-UHFFFAOYSA-N	242.318	2.696	30	1	BFEF	
CCCC=CC=C[C@H]1CC=CC(=O)[C@@H]1CO	2356655022	UBYAOVYCJUQGIG-QWHCGFSZSA-N	220.312	2.653	30	1	BFEF	
CC(C)(C)/C=C/C(=O)C[C@@H](O)C(C)(C)C	40564509	TWPKYXKVCQTAHK-WSKFYRRCSA-N	212.333	2.955	30	1	BFEF	
CC#CC#CC#C/C=C/C=C/CCCCCO	238758901	CFGBAIRVCVIHCZ-BNFZFUHLSA-N	226.319	2.682	30	1	BFEF	
C=C1CC=CC(C)(C)C[C@@H](O)C(C)=CC[C@H]1O	2356401840	QETDLTFNRYOLAT-ZIAGYGMSSA-N	236.355	2.977	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C=CC(=O)[C@@H](C)[C@H]2C1	2356418550	MWCJPBJNXWIDGU-FUTJPDQTSA-N	248.322	2.825	30	1	BFEF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)CO)[C@@]21C	2356512936	LIVASJQCBXDCNE-WMESBKTJSA-N	234.339	2.566	30	1	BFEF	
C#CCCCCN1C=CC=C/C1=C/N=O	140612260	QUWADLGXPRXKNF-QXMHVHEDSA-N	202.257	2.783	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C\CCCCO	219786739	PHPKHTGDNORAIS-MUEMXHCKSA-N	214.308	2.844	30	1	BFEF	
CCC1=C(O)OCC1=Nc1ccccc1	299847575	DJWOJAXZPQXFTF-UHFFFAOYSA-N	203.241	2.969	30	1	BFEF	
C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@H]21	13826565	ASEDQXVCNPLEIO-DZGCQCFKSA-N	243.350	2.670	30	1	BFEF	
CC1(C)CC2=C(O1)[C@@]1(CO1)c1ccccc1C2=O	40848105	OJRFSQGFMITKIW-OAHLLOKOSA-N	242.274	2.561	30	1	BFEF	
C=C1C(=O)O[C@H](C)C[C@@H]1c1ccc([N+](=O)[O-])cc1	45259396	WESMVXZGTWUUSN-PELKAZGASA-N	247.250	2.570	30	1	BFEF	
C#Cc1cccc(-c2nc3ccnc(OC)c3[nH]2)c1	586881499	XFPAYHQIMSYUGI-UHFFFAOYSA-N	249.273	2.615	30	1	BFEF	
N#C[C@@H](Cc1ccc[nH]1)c1ccc([N+](=O)[O-])cc1	169329400	APRWOGYGQLJSCK-LLVKDONJSA-N	241.250	2.773	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)CC[C@H]12	4983286	NLZBDTSRJVCTCF-OWYVNGRQSA-N	248.322	2.810	30	1	BFEF	biogenic
CC(C)[C@]1(O)CC[C@@H](C)[C@@H]2CCC(=O)C=C21	34062321	GSSOSOITCQANTF-SCDSUCTJSA-N	222.328	2.709	30	1	BFEF	
CC1(C)[C@@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@]3(CC[C@H]21)CO3	2356557243	HCBBFMFEVRXQGI-FYPHCDFOSA-N	236.355	2.599	30	1	BFEF	
C=C(CO)[C@]1(O)CCC2=CCC[C@H](C)[C@@]2(C)C1	85725377	HUNMNXDXOYNQBX-GLQYFDAESA-N	236.355	2.813	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C/[C@@H]1CCC[C@H](O)O1	238773522	YYPYBGKXVLPILT-YCQYQQITSA-N	242.318	2.569	30	1	BFEF	
CC(C)(O)[C@H]1CC[C@]2(C)C=CC(=O)C=C2C1	2356782746	KFDQDHUQXSNVFJ-IINYFYTJSA-N	220.312	2.629	30	1	BFEF	
C[C@@H]1CC=C2[C@@H]3[C@H]1C[C@@H](O)[C@@]3(C=O)CC2(C)C	40935487	PDQCQIKOOSJLFX-OLNSGIQNSA-N	234.339	2.565	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@@H]2C[C@@](C)(CO)C=C2C1=O	2356334878	OSGWBVRRDMORNR-SNPRPXQTSA-N	232.323	2.631	30	1	BFEF	
C(#Cc1cccs1)/C=C/[C@H]1CC=CO1	13460552	VOICSOPBVQAZKS-SRCWYMLCSA-N	202.278	2.958	30	1	BFEF	
N#C[C@H](Cc1ccc(O)cc1)c1cccc(O)c1	27422879	ZWUPEBRBQHJWTA-ZDUSSCGKSA-N	239.274	2.948	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](O)[C@H]12	95910325	FRDLPOYYWWRSPZ-MXSOBKCTSA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(CO)C(=C(C)CC[C@@H]2O)C1	2356571090	IMAPJGYQXHREBA-SNPRPXQTSA-N	236.355	2.813	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@H](O)[C@H]12	14453450	FRDLPOYYWWRSPZ-PWHIHHCVSA-N	248.322	2.522	30	1	BFEF	endogenous,in-man
C[C@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	100779249	MSSWKGZMPUXALD-FJJYHAOUSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C/C=C/C#CC#C/C=C/C=C/[C@H]1CCC[C@H](O)O1	238735241	YYPYBGKXVLPILT-KKXFDIPZSA-N	242.318	2.569	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC(=O)[C@H]12	238763263	UHGPVULWHVSKDS-JGMJRELOSA-N	246.306	2.730	30	1	BFEF	
C/C(NN1[C@@H](C)CCC[C@H]1C)=C1/C=CC=CC1=O	103980221	UCICAAKDJCZLFM-MJJRNELKSA-N	246.354	2.723	30	3	BFEF	
CC(=O)C1=CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1	14493324	MSQOLSIBCOYGQF-RDBSUJKOSA-N	222.328	2.853	30	1	BFEF	biogenic
CC1(C)OC(/C=C/c2ccccc2)=CC1=O	28220964	RDWFSLOZEJGVCE-CMDGGOBGSA-N	214.264	2.962	30	1	BFEF	
C[C@@H](Nc1snc(O)c1C#N)c1ccccc1	40565650	XOUVUIQNOCLCPZ-MRVPVSSYSA-N	245.307	2.893	30	1	BFEF	
COC1=C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C	653708443	FNZHWRCGFCXZDC-TVQRCGJNSA-N	204.269	2.628	30	1	BFEF	
C=C1CCC[C@]2(C)C[C@H]3NC(=O)C(C)=C3C[C@H]12	2356433931	ZAIITMOYCDDKAX-UMVBOHGHSA-N	231.339	2.958	30	1	BFEF	
C=C(C)[C@H]1CC=C(C)[C@@H](O)CCC2=C[C@H]1OC2=O	2356727911	XJUHTEFWFCFCBI-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@H]1C[C@@H](C(C)(C)O)CC[C@H]2C	2356847583	OXURLMMPMKOJKK-BLFANLJRSA-N	236.355	2.955	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(C)c(C)c2[nH]1	587257475	BGWBCYDMJYAURZ-CQSZACIVSA-N	229.327	2.930	30	1	BFEF	
C[C@@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O	653702438	QCWAINOMGCPTRP-JJUYRJIESA-N	237.686	2.897	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@@H](O)C(=C)[C@@H]2C1	1772611936	DGJYLBUMYSAORV-XLWJZTARSA-N	236.355	2.667	30	1	BFEF	
C=CCN[C@@H]1CCc2ccc(O)cc2C1(C)C	13583913	VCIVOFCLVJZQQG-CQSZACIVSA-N	231.339	2.760	30	1	BFEF	
N[C@H]1C/C(=N\O)c2c(Cl)sc(Cl)c21	102972025	SIPIVNWRXDQSCS-AOCHXJETSA-N	237.111	2.637	30	1	BFEF	
CC1=C2C(=O)C[C@@H](C)[C@H]2[C@H]2[C@@H](CC1)[C@]2(C)CO	197243810	XJNJKJKMYNGWRW-ZXMBVREDSA-N	234.339	2.566	30	1	BFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C/C=C(\C)CCC1=O	238750919	USQSHXAIPZHJMS-FBSVMCMJSA-N	246.306	2.730	30	1	BFEF	
Cc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1	587250542	YHRAKEWGAMQWEB-UHFFFAOYSA-N	248.289	2.992	30	1	BFEF	
C[C@@H]1C[C@@H]1c1[nH]c2c(C(=O)O)cccc2c1C#N	587637639	FICAESVRIWFXOB-XCBNKYQSSA-N	240.262	2.861	30	1	BFEF	
C=CC(C)(C)c1nc2cccc(C#N)c2[nH]1	587954605	BPIXZRAEEIYXDG-UHFFFAOYSA-N	211.268	2.898	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(O)[C@H](O)CC[C@H](C)[C@]2(C)C1	15200802	SYQOXUZXBKCNIB-QRTUWBSPSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1C(=O)S[C@H](CCCCCC)[C@H]1C(=O)O	40916652	CROVZXIWFHEIGQ-ZJUUUORDSA-N	242.340	2.856	30	1	BFEF	
C#C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521247	DVDHIAVXYMGJDD-INIZCTEOSA-N	240.302	2.923	30	1	BFEF	
CC[C@@]1(C)C=CC(=O)c2c1oc(C)c(C)c2=O	2356328194	QDYWUYCKJOIUJH-AWEZNQCLSA-N	232.279	2.677	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@@H](O)CC=C(C)C[C@H]12	2356606640	XJHMNKQRSRSCRT-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
Cc1csc(OCc2ccc(C#N)cc2)n1	3412535	DQWWIHMMPZBWFR-UHFFFAOYSA-N	230.292	2.902	30	3	BFEF	
C[C@H]1CC(=O)C=C2[C@@H](O)C[C@H]3[C@H](C3(C)C)[C@@]21C	13372649	ALMYSFNKELLWOO-DGFDXLHMSA-N	234.339	2.565	30	1	BFEF	
Cc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H]3O[C@]31C2	238743647	UYVZYGGRZXBGRY-KPHXCBFCSA-N	248.322	2.751	30	1	BFEF	
CCCCC[C@H](O)C#Cc1ccc(O)c(OC)c1	1911574068	IMDFVCZOVTYRGE-ZDUSSCGKSA-N	248.322	2.694	30	1	BFEF	
CCCC[C@@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2	2356410641	QJDOLYBYQQTQAW-RISCZKNCSA-N	236.311	2.788	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@H]2C1	28463411	RMARCXQAHOJNRB-LXTVHRRPSA-N	238.371	2.892	30	1	BFEF	
CCCCCCCC[C@H](O)[C@@H](C)NC(C)=O	43562122	ALYVSRVEIXQWJX-YPMHNXCESA-N	229.364	2.623	30	1	BFEF	
CC1(C)O[C@@H]1CCCc1cc(O)ccc1O	95580651	NLQUFFGHCLRIHQ-GFCCVEGCSA-N	222.284	2.598	30	1	BFEF	
CCC[C@@H]1Oc2ccc(Cl)cc2N(O)C1=O	103221075	NOXQCDREPYTVIH-JTQLQIEISA-N	241.674	2.623	30	1	BFEF	
CC1=C(C)[C@]23C[C@H](O)[C@H](C)[C@H]2CC[C@@]3(C)C1=O	2356376440	SAGBUNSDAOYCRC-HTZLXXLYSA-N	234.339	2.709	30	1	BFEF	
COc1ccc(/[N+]([O-])=C/c2ccco2)cc1	36387680	ALZQDLRFHCXPPQ-LCYFTJDESA-N	217.224	2.549	30	3	BFEF	
CC1=CC[C@]2(CC1=O)[C@H](C)C[C@@H](O)[C@@H]2C(C)C	14442529	ADNFCKCPNFGLCH-UXOAXIEHSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1C(=O)OCC[C@H]1Cc1c(C)cccc1C	14693725	KXYKHKYNFWGGQW-ZDUSSCGKSA-N	230.307	2.965	30	1	BFEF	biogenic
CC#CCCOc1cccc2ccc(N)nc12	28387537	ULQJDCAFXBRXGD-UHFFFAOYSA-N	226.279	2.609	30	1	BFEF	
N#Cc1cc(F)cc(C(=O)NC2CCCCC2)c1	58582771	GWZXUEMHGOKSIP-UHFFFAOYSA-N	246.285	2.760	30	1	BFEF	
C/C(=N/CCc1ccccc1)C1=C(O)OCC1	103047666	XHAKNZVJEOQFDA-PTNGSMBKSA-N	231.295	2.880	30	1	BFEF	
C=C1C[C@H]2O[C@H]1CC[C@@]1(C)[C@@H]2C(C)(C)C[C@H]1O	2356409204	BMWLJIHBTMXKRV-IHWVXMPCSA-N	236.355	2.907	30	1	BFEF	
C=C1CO[C@]23[C@@H](CC[C@]4(C)O[C@@H]42)[C@@H](C)CC[C@H]13	2356423739	DMAQAYJMMDODRC-WUXGHAJSSA-N	234.339	2.925	30	1	BFEF	
C=C1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	14583979	MVCNPXUMKZNDRO-HNNXBMFYSA-N	236.318	2.978	30	1	BFEF	biogenic
C=CCNC(=O)/C(C)=C(\C)c1ccc(OC)cc1	111367295	ACGWJTQJPVCLTG-VAWYXSNFSA-N	245.322	2.791	30	1	BFEF	
C=C/C(C)=C/C/C=C(\C)[C@H]1C(=O)C=C(C)[C@@H]1O	299867985	ZAYDNYGIHXQFGX-NVQOVWAOSA-N	232.323	2.961	30	1	BFEF	
Cc1ccc(-c2ccc(C#N)cc2)n2ncnc12	1772584268	CQWLGRZTZUNADU-UHFFFAOYSA-N	234.262	2.576	30	1	BFEF	
C=C1C=CC(=O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	2356807776	YDANCEIYLMDJPP-SLEUVZQESA-N	234.339	2.875	30	1	BFEF	
O=C(NCCCCCCS)c1ccccc1	13609356	HCPPYAZFTICCOW-UHFFFAOYSA-N	237.368	2.907	30	1	BFEF	in-vivo
C=C(C)[C@@H]1CC=C2C(=O)C[C@H](O)[C@@H](C)[C@]2(C)C1	15200469	JMPIHGMURHTQOT-ZSEWYUTFSA-N	234.339	2.875	30	1	BFEF	biogenic
CC1=C2C[C@H]3[C@@H](O)C[C@@H](C)[C@]2(CC1=O)C3(C)C	238737460	PIEDUYYYBWNKRX-GHYJKHGYSA-N	234.339	2.709	30	1	BFEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(CO)CC[C@]12O	2356322820	BSBQRGUFKPLISF-KFWWJZLASA-N	236.355	2.668	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)[C@H](C)[C@@H]2C1	2356723236	BVYREQQJQGBFFO-VVSAWPALSA-N	236.355	2.955	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21	13783530	KTEXNACQROZXEV-CQPQTSPRSA-N	248.322	2.762	30	1	BFEF	
O=C(O)[C@H](CS)Cc1ccc(Cl)cc1	26968822	OZIHWAMUKLHUKO-QMMMGPOBSA-N	230.716	2.513	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)C2=CC[C@H](O)[C@@H](C)[C@]2(C)C1	2356452706	ADFOBJKOWRHSOK-ZSEWYUTFSA-N	234.339	2.875	30	1	BFEF	
CCCN(C)[C@@H]1CCC2=C(CCCC2=O)C1	3990454	PPLKMZZVXLGMGV-GFCCVEGCSA-N	221.344	2.930	30	1	BFEF	
N#CCCCCCc1cccc2cncn12	29409928	QQDBJEJYQNPHFD-UHFFFAOYSA-N	213.284	2.961	30	1	BFEF	
CCCCCCCCNC(=O)[C@H]1CCCC1=O	101450075	CBPACQINIBSJAQ-LBPRGKRZSA-N	239.359	2.832	30	1	BFEF	
O=C(O)/C(O)=C/C(=O)c1cc2ccccc2s1	102010243	STFIWEHEAIGNHT-TWGQIWQCSA-N	248.259	2.611	30	1	BFEF	
O=C1c2ccccc2C=[N+]([O-])C12CCCCC2	1893721	HECGQJCOUCGIMN-UHFFFAOYSA-N	229.279	2.515	30	1	BFEF	
CC(C)C/N=C/C1=C(O)c2ccccc2C1=O	11535562	BYUNFCURENSSJR-OVCLIPMQSA-N	229.279	2.879	30	1	BFEF	
O=C1/C(=C/c2c[nH]cn2)CCc2ccccc21	13746655	SEHNFQNDEFTGRO-YRNVUSSQSA-N	224.263	2.622	30	1	BFEF	
C=C(C)[C@H]1CCc2c(O)ccc3c2[C@@H]1OC3=O	14659798	UPXYHXRFSROPHM-AMIZOPFISA-N	230.263	2.742	30	1	BFEF	biogenic
CCCCC[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)O	101665802	LHCVFPRKRUQJTH-DTWKUNHWSA-N	244.718	2.979	30	1	BFEF	
O=C(CCCCCCS)NC1CCCC1	299828130	GXOOMZQLPATTMH-UHFFFAOYSA-N	229.389	2.926	30	1	BFEF	
C=CCN1CC[C@@H]2c3cc(O)ccc3C[C@@H]1[C@@H]2C	100931286	ZOJJMIHMCCDEFD-DIOULYMOSA-N	243.350	2.928	30	1	BFEF	
N#Cc1cccc(-n2cnc(-c3cccnc3)c2)c1	103224481	BNUVPUVPVYTIFV-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
CC#CC#CC#CC=CC=CCCCCC=O	2356551271	XQXCMZKLSMQRRM-UHFFFAOYSA-N	224.303	2.888	30	1	BFEF	
N#Cc1c(N)cccc1Sc1cccc(N)c1	20468	KFIZNSVYQUOVEE-UHFFFAOYSA-N	241.319	2.874	30	1	BFEF	
C=CCCCC[C@@]1(C)SC(=O)[C@H](C)C1=O	34604803	AMQKFHRFUHNFEZ-BXKDBHETSA-N	226.341	2.970	30	1	BFEF	
C=C1CC[C@]2(C(C)C)O[C@@H]2[C@@H]2[C@@H]1CC[C@@]2(C)O	38418032	DHOMMAYDBREASS-XLWJZTARSA-N	236.355	2.907	30	1	BFEF	
N#Cc1c2c3cccc4cccc(c-2nc1=O)c43	70622170	VQYSTSIAUDPRJH-UHFFFAOYSA-N	230.226	2.600	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@@]2(O)[C@H]1CC[C@H]2C	230092318	CKDRPCYJCDMPFO-ZETOZRRWSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
C=C1CC/C=C(\C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O	238784850	KOZHGHBBKHOGEC-QHRJQUTISA-N	248.322	2.522	30	1	BFEF	
C[C@H](O)C1=C[C@]2(C)[C@@H](C)CCC[C@H]2CC1=O	257639959	YAQFZWZUAZKHAL-AYGWYOGXSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@H]2CC[C@H](C)C(/C=C/C(C)=O)=C[C@H]12	473094020	UXQSNQPHEOKTFP-MRGAMWLOSA-N	246.306	2.586	30	1	BFEF	
O=CC#Cc1ccc(C#Cc2cccs2)s1	14766077	SMLLRFHDOPZMLW-UHFFFAOYSA-N	242.324	2.760	30	1	BFEF	biogenic
CC#CC#CC#CC/C=C\CCCCOC(C)=O	238772491	JBBWQVAJRJHVTE-KHPPLWFESA-N	242.318	2.696	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cnoc1	587910176	NBNWYDPIPZLDJF-UHFFFAOYSA-N	233.654	2.736	30	1	BFEF	
C=C[C@@H]1CC2=C(C[C@@H]1C(=C)C)C(=O)C=CC2=O	2356652221	TYMZSWNXPVNULJ-GHMZBOCLSA-N	228.291	2.779	30	1	BFEF	
C=C(C(=O)O)[C@@H]1C[C@H](CCCCCC)OC1=O	2356711713	RHVCCGGUZCFSLF-QWRGUYRKSA-N	240.299	2.529	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)C=CC(=O)C(C)=C2C1	14619394	FPCQVGOUFYTXFX-XHDPSFHLSA-N	246.306	2.889	30	1	BFEF	endogenous,in-man
C=C[C@@H](O)C#C[C@H](O)C=CCCCCCCC	2356567246	NFLUODVHUXAQCH-HUUCEWRRSA-N	236.355	2.814	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@]2(O)[C@@H](C)CC[C@H]12	86007188	CKDRPCYJCDMPFO-RWSFTLGLSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
CC1(C)C[C@@H]2C(=O)C[C@@H]3O[C@@]3(C)CC[C@@H]21	2356377835	NETQOOYQUZAJCL-PZEZNAACSA-N	208.301	2.559	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@H](O)CCC	2356649822	ZUECWYDJLXPMNJ-OAHLLOKOSA-N	214.308	2.843	30	1	BFEF	
C=C1CC[C@H](C(C)C)C=CC(=O)CC[C@H]1O	2356786906	SXDSHGDZANTXEL-GXTWGEPZSA-N	222.328	2.875	30	1	BFEF	
CCc1cccc(C#Cc2cccc(C#N)c2)n1	84688976	MTBVFNCLKSREOT-UHFFFAOYSA-N	232.286	2.915	30	1	BFEF	
C[C@@H]1C[C@@H]2O[C@]23[C@@]12CC[C@@H](C2)C(C)(C)[C@@]3(C)O	2356340740	WYVWDOLLHTZPHQ-ADLWPHQSSA-N	236.355	2.741	30	1	BFEF	
CC#Cc1nc2cc(Cl)cc(C)c2[nH]1	587953485	MDBZQFSGKZOGRF-UHFFFAOYSA-N	204.660	2.896	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@@H](O)[C@H](O)C=C(C)CC1	2356573193	CNJFKLRIMOBKBS-RRFJBIMHSA-N	236.355	2.977	30	1	BFEF	
CC(=O)C1=C(O)S/C(=C\c2ccccc2)C1=O	3635812	KJSNFALYZDKLEU-YFHOEESVSA-N	246.287	2.702	30	1	BFEF	
N#C[C@@H](Cc1cccc(O)c1)c1ccc(O)cc1	27422893	HBUZYBIFLYMXQO-CYBMUJFWSA-N	239.274	2.948	30	1	BFEF	
CC1=CCCC[C@@H]1[C@@H]1C=CC(=O)[C@@H](C)O1	169317454	JJHADUXKXOHJIL-MDZLAQPJSA-N	206.285	2.645	30	1	BFEF	
C=CCc1cc2cccc(OC)c2oc1=O	1616469	ODWJIUIFVONHIB-UHFFFAOYSA-N	216.236	2.530	30	1	BFEF	
O=C(CCCCCc1c[nH]c2ccccc12)NO	43061349	AMCCNRABUUCWIM-UHFFFAOYSA-N	246.310	2.776	30	1	BFEF	
C=CCO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73331822	VHJCLFGFTXILCT-MJBXVCDLSA-N	236.311	2.573	30	1	BFEF	
C/C=C/C#CC#C/C=C/CCC(=O)CC	238774216	ANVATFKUQXCURX-SALZOXGJSA-N	200.281	2.885	30	1	BFEF	
CC1=C(CC[C@H](C)O)C(=O)c2ccccc2C1=O	1857619064	QUFGGGLTVHRJKV-VIFPVBQESA-N	244.290	2.543	30	1	BFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2[C@H]1CC2(C)C	2356395962	YYCODSJFNVTWKN-IGQOVBAYSA-N	236.355	2.667	30	1	BFEF	
CC(=O)CC=C1C(C)=CC(=O)CC1(C)C	2356427880	QATWEJYZQLSRAL-UHFFFAOYSA-N	206.285	2.837	30	1	BFEF	
CC(=O)C=CC1=C(C)CC[C@H](O)C1(C)C	2356429148	LXYKLYXWNYMBKQ-LBPRGKRZSA-N	208.301	2.629	30	1	BFEF	
CC(C)[C@@H]1CCC(=O)C2=C1[C@H]1O[C@]1(C)CC2	2356496570	XUPOXAWUFYMMTR-CUOATXAZSA-N	220.312	2.869	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)[C@@H](C1)C(C)=CC[C@H]2O	15206337	YBIBSDUAZCWVKB-BARDWOONSA-N	236.355	2.668	30	1	BFEF	biogenic
[N-]=[N+]=Nc1ccc([C@@H](O)Cn2ccnc2)cc1	27300040	WPGLJFMNMDEPDC-NSHDSACASA-N	229.243	2.559	30	1	BFEF	
CC1=C2C=C[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O	29483457	NYVZYABSZXZXMK-GBOPCIDUSA-N	232.323	2.629	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@H](O)C[C@H]2O	103276283	ZFLAQNRXNIGIQD-RGDJUOJXSA-N	224.344	2.501	30	1	BFEF	
Cc1c(C#N)ccc([C@](C)(O)C(F)(F)F)c1C	653858595	BJJHUSLTSXCGQZ-NSHDSACASA-N	243.228	2.945	30	1	BFEF	
C=C1CC[C@H]2[C@H](CC2(C)C)C(=O)CC[C@H]1O	3979078	BSFUDCIRZBAPDS-SDDRHHMPSA-N	222.328	2.709	30	3	BFEF	in-man
N#Cc1ccc2oc3ccc(C#N)cc3c(=O)c2c1	5887060	CCNZAMXUHSZNLJ-UHFFFAOYSA-N	246.225	2.690	30	1	BFEF	
N#Cc1ccc(-c2ccc3ncnc(N)c3c2)cc1	148840501	KTKDOVXJHXOAOF-UHFFFAOYSA-N	246.273	2.751	30	1	BFEF	
CC(=O)/C=C/[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C	238756786	FEQPLOLFLKUQNO-YGSMRRQVSA-N	210.317	2.565	30	1	BFEF	
CC#CC=CC(=CC=CC(=O)OC)SC	2356378304	FKRDQWBPJNCDPO-UHFFFAOYSA-N	222.309	2.542	30	1	BFEF	
C#CC1(O)c2ccccc2CCc2ccccc21	2487519	HGVZMBTUWOKSDB-UHFFFAOYSA-N	234.298	2.654	30	1	BFEF	
C=C(C)[C@H]1Cc2c(ccc(OC)c2[C@H](C)O)O1	2356441034	BBNYZQOGGJAJOL-TVQRCGJNSA-N	234.295	2.628	30	1	BFEF	
CC[C@](C)(O)c1[nH]c2ccc(C#N)cc2c1C	15935747	ODFOKSDQFUFSPT-AWEZNQCLSA-N	228.295	2.966	30	3	BFEF	
Cc1ccc2c(c1)OC(=C1C=CC(=O)C=C1)N2	104026339	CSNMFYJOHKXIEA-UHFFFAOYSA-N	225.247	2.706	30	3	BFEF	
CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O	34382857	MUWYRFXIYYYJTM-UHFFFAOYSA-N	228.247	2.519	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@H](O)C[C@@H](C)[C@@]2(C)C1	85848467	MZPGODIAQREELD-XLFUENPSSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
N#Cc1cccc(-c2ccn(-c3cccnc3)n2)c1	103224473	HQMFIPBYRRZLDQ-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@H]21	299807257	KTEXNACQROZXEV-KYEXWDHISA-N	248.322	2.762	30	1	BFEF	
CC1(C)[C@H]2CCC(CO)=CCCC(=O)C=C[C@H]21	2356520886	CCKOKTXAGCPTTB-UONOGXRCSA-N	234.339	2.877	30	1	BFEF	
O=C(NO)c1ccc2c(c1)-c1ccccc1CC2	28105734	XJJMCGOCVNTURO-UHFFFAOYSA-N	239.274	2.571	30	1	BFEF	
CC[C@@H](O)/C=C/C=C\C#Cc1cccs1	39040133	CMHULBAPTPMGOV-FLLIWABVSA-N	218.321	2.983	30	1	BFEF	
C=C1CC=C[C@@]23CO[C@H]1[C@H]2[C@H](C(C)C)CC3=O	2356611403	VXMUIEOMNCELCU-MYPMTAMASA-N	232.323	2.749	30	1	BFEF	
O=C1C=C/C(=C2\Nc3ccccc3S2)C(O)=C1	104023529	CALYRXIGAHFQKB-LCYFTJDESA-N	243.287	2.997	30	3	BFEF	
C=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(O)cc21	15268280	DYXGWEYZDXILMS-QMTHXVAHSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H](/C=C/C1=C(C)COC1=O)CCC(C)=O	70454910	PIPVGWJYWLNXKC-SBDDDAINSA-N	248.322	2.977	30	1	BFEF	biogenic,in-vitro
COc1cc(/C=N/O)nc(-c2ccccc2)c1	72178515	PXFUULIZLQXHKZ-NTEUORMPSA-N	228.251	2.565	30	1	BFEF	in-vitro
C#CCN=c1c2c([nH]c3ccccc13)CCCC2	1911570453	IPSUZAWLWZPFLA-UHFFFAOYSA-N	236.318	2.581	30	1	BFEF	
CC#Cc1ccc(C=C[C@H]2OCCC[C@@H]2O)s1	2356654271	ZFNYLDYKZYWJJE-UONOGXRCSA-N	248.347	2.673	30	1	BFEF	
CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](C=O)[C@@H]12	2356692478	XECFDRGFRLJDOV-HPCHECBXSA-N	224.344	2.645	30	1	BFEF	
C=C1CC[C@H](C(=C)C)[C@H]2C=C(CC[C@H]1O)C(=O)O2	34522728	AHRAJHROHXBDAF-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(C)O[C@@]43C[C@H]12	82052096	BSZNUAGWEMADPW-SOMZYNEFSA-N	248.322	2.596	30	1	BFEF	
CC(=O)CCC1=C(C)C(=O)c2ccccc2C1=O	82214554	FKVBLXOQFFXHFO-UHFFFAOYSA-N	242.274	2.751	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(C)cc(C)c2[nH]1	587257684	JNZCRWACFSUFOW-CQSZACIVSA-N	229.327	2.930	30	1	BFEF	
C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1CO	1772580490	LEKUFNINSKUOGD-QWHCGFSZSA-N	240.343	2.827	30	1	BFEF	
CCCCCCCC=C[C@@H]1C[C@H](O)CC(=O)O1	2356320069	CVYZIUWPNHGVMP-QWHCGFSZSA-N	240.343	2.970	30	1	BFEF	
CC1=CC[C@H]([C@@H](C)Cc2cc(C)co2)[C@@H](O)C1=O	85995825	ZKGCXEGVGZLKCO-NJZAAPMLSA-N	248.322	2.663	30	1	BFEF	
CCCCC[C@@]12OC(=O)C[C@H]1C(=O)C(C)=C2C	2356378583	QDEZXRSOIDPJTE-FZMZJTMJSA-N	236.311	2.788	30	1	BFEF	
C=C(C)[C@@H]1Cc2c(c3c(C)cccc3oc2=O)O1	14682656	VXCKZKCKFMIQKD-LBPRGKRZSA-N	242.274	2.981	30	1	BFEF	biogenic
C=C1[C@H](O)CC(C)(C)[C@H]1C[C@@H]1C[C@H](O)C=C1C	34456102	FJECUPOJMUFFHN-RFQIPJPRSA-N	236.355	2.667	30	1	BFEF	
O=C1C=CC[C@H](C#C/C=C/c2ccccc2)O1	49088247	GXYLGIWDBRRLAE-MDDUGHTDSA-N	224.259	2.575	30	1	BFEF	
CC1=CC2=C(C(C)C)C(=O)C[C@H](C)C2=C(O)C1=O	101531312	LAGZRKDQPWWRRT-QMMMGPOBSA-N	246.306	2.889	30	1	BFEF	
Cc1ccc2nc(NCCS)sc2c1	45253348	CPVCBMSYQSSMOY-UHFFFAOYSA-N	224.354	2.946	30	1	BFEF	
C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12	169653138	QHULNVGBGHEMKS-YLXLXVFQSA-N	236.355	2.811	30	1	BFEF	
CC#Cc1nc2ccc(OC(C)C)cc2[nH]1	587953809	SAXUTVITBPOXNQ-UHFFFAOYSA-N	214.268	2.722	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CC=C[C@@](C)(O)CO	2356755765	RDBBOGWMVIILJJ-BYNSBNAKSA-N	236.355	2.668	30	1	BFEF	
CC(=O)C1=C2C=C(C)CC[C@@H]2[C@@H](C)CC1=O	13387674	JGGPAEFEKFAXSS-GXSJLCMTSA-N	218.296	2.837	30	1	BFEF	biogenic
CC1=CC[C@]23C[C@H]1OC(=O)C2=CC(=O)CC3(C)C	139078065	HSOJNZLDVNROSC-DOMZBBRYSA-N	246.306	2.564	30	1	BFEF	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(C)C1=O	157381028	BPVGMWLNNGZFIN-UHFFFAOYSA-N	238.283	2.609	30	1	BFEF	
C=CC(C)(C)c1nc2cc(F)cc(C(=O)O)c2[nH]1	587954456	VSEWMZDQSYQZLR-UHFFFAOYSA-N	248.257	2.864	30	1	BFEF	
CC1=CCCC[C@H]1[C@H]1C=CC(=O)[C@@H](C)O1	6030468	JJHADUXKXOHJIL-NQBHXWOUSA-N	206.285	2.645	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(CO)C=CC(=O)C(=C)[C@@H]2C1	14452545	AOOKMWKTMLYYLW-VNHYZAJKSA-N	232.323	2.653	30	1	BFEF	biogenic
CC(C)(C)CC#C[C@H]1C[C@@H]1c1c[nH]cn1	29400735	XBRILQZFKNUQAJ-QWRGUYRKSA-N	202.301	2.953	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H](O)[C@@H]2O)C1	2356596031	BUOBNMBIUOBBCC-REBRKWNGSA-N	236.355	2.811	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C	2356801831	QWBHWCOOWMUEJA-OICBVUGWSA-N	236.355	2.955	30	1	BFEF	
Cc1ccc2c(c1)CC[C@@H]1CC(=O)C=CN21	11689195	AJJNTDGBWHZORI-GFCCVEGCSA-N	213.280	2.603	30	1	BFEF	
CC1=CC(=O)c2c([nH]c3ccc(F)cc23)C1=O	34375554	VBTXUNOKDJDIHG-UHFFFAOYSA-N	229.210	2.632	30	1	BFEF	
O=C(/C=C/c1ccco1)c1ccc(O)cc1O	169699075	JGFMSPGSNOQPCH-GQCTYLIASA-N	230.219	2.587	30	1	BFEF	
CC=CC#CC#CCC=CCCCOC(C)=O	2356432753	LKCMSCBQNONMEP-UHFFFAOYSA-N	230.307	2.859	30	1	BFEF	
CC(=O)C1=C[C@]2(C)C(=CC(=O)C[C@@H]2C)CC1	2356466788	SQIKBHVDPFIEBX-XPTSAGLGSA-N	218.296	2.837	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21	13826517	MHHLELSXRBTNRD-GXTWGEPZSA-N	229.323	2.682	30	1	BFEF	
CCCN1CCC(C#N)(c2ccccc2)CC1	40955827	IPYCFWKGCVBDTI-UHFFFAOYSA-N	228.339	2.954	30	1	BFEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO	2356512340	RIYUSAKJWZXQID-LJISPDSOSA-N	238.371	2.750	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O	14559371	YYJZEVFUWRXYOT-KHMAMNHCSA-N	238.371	2.747	30	1	BFEF	biogenic
C=C1[C@](C)(O)CC=C(C)[C@@]12C=C[C@](C)(O)CC2	14693192	LWILYKOQWHWUQO-ZNMIVQPWSA-N	234.339	2.731	30	1	BFEF	biogenic
CSc1cc(Cl)ccc1/C=C/C(=O)NO	14980456	QNJFXFXTGRXWGX-HWKANZROSA-N	243.715	2.581	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)[C@]3(C)C[C@H]12	82051970	LVTIZGHHZIPRJO-FKGLVLAHSA-N	248.322	2.644	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(O)[C@@H](C)CC(=O)[C@H](C)[C@@H]2C1	238751633	VSXHIFIYRCPZCR-IHWVXMPCSA-N	236.355	2.955	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1	238761737	KTKOWEBCLFIZQD-FIXISWKDSA-N	246.306	2.745	30	1	BFEF	
C[C@]12CC3=C(C[C@@H]1[C@]1(C)C[C@@H]1C2)C(=O)C=CC3=O	2356727712	PMOALYDYEGEJOE-XWHFCWOESA-N	242.318	2.837	30	1	BFEF	
C[N+](C)(C)CCC#Cc1ccc2ncccc2c1	28711893	MCYJBKDFWKMBLZ-UHFFFAOYSA-N	239.342	2.683	30	1	BFEF	in-vitro
C=C1C[C@H]2[C@H](C(=C)C)C[C@@H](O)[C@]2(C)CC[C@H]1O	38590266	XOYOTPRKWCZQCR-VQJWOFKYSA-N	236.355	2.667	30	1	BFEF	
C[C@]12CCCC[C@@]1(O)C(=O)C=C2c1ccco1	95588374	DEPRXLAFSXNXLD-ZIAGYGMSSA-N	232.279	2.557	30	1	BFEF	
C[C@]12CCCC[C@@]1(O)C(=O)C=C2c1ccoc1	95589813	PDZFCXHNFTXFGI-ZIAGYGMSSA-N	232.279	2.557	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@@H](C)O[C@@H]3C[C@@H]12	238770281	ZBERYTAFOQCJIP-WESMLRFZSA-N	248.322	2.618	30	1	BFEF	
O=C(O)c1ccc(O/N=C/c2ccccc2)cc1	13610987	SSXNAUMMPFIFJO-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
O=C(CCSc1ccc2ccccc2c1)NO	28095409	MFFPZNIDLRANDJ-UHFFFAOYSA-N	247.319	2.827	30	1	BFEF	
C=CCP1(=O)O[C@H](C=C)C[C@H](C=C)O1	72104619	PEHQSRABCRAFIR-XFLKPENQSA-N	214.201	2.912	30	1	BFEF	
C=C1C(=O)C[C@@H]2[C@H]3CC[C@@H](CO)[C@@]12CC3(C)C	85554599	IPNFIJZLKRHDGH-FUTJPDQTSA-N	234.339	2.566	30	1	BFEF	
Cc1c(C)c(C)c(/C=[N+](/C)[O-])c(C)c1C	8382739	AIAKNHJNHSNETH-AUWJEWJLSA-N	205.301	2.788	30	3	BFEF	
O=C1C[C@@H]2OCCCC2=C1c1cccs1	13387721	FCVWHDAKNZMSON-JTQLQIEISA-N	220.293	2.654	30	1	BFEF	endogenous,in-man
CC1=C2CC(C)(C)C[C@@H]3C[C@@]3(C(=O)O)[C@@H]2CC1=O	14619001	STEFDXGKULBYNU-OSQNNJELSA-N	248.322	2.803	30	1	BFEF	biogenic
C#CCN(CC=C(C)C)[C@H](CO)c1ccccc1	95783765	BEDOHOPFOSIUKE-MRXNPFEDSA-N	243.350	2.621	30	1	BFEF	
N#Cc1c(C(F)F)[nH]c2cccc([N+](=O)[O-])c12	587646604	XBDNUTSSFJROME-UHFFFAOYSA-N	237.165	2.885	30	1	BFEF	
CC(=Nc1ccccc1C)C1=C(O)[C@H](C)OC1=O	1779849790	HQSDHTCPMJOUDV-JTQLQIEISA-N	245.278	2.845	30	1	BFEF	
N#Cc1ccc(-c2cnn3c2CCC3)cc1F	1857637307	WQNUYHVTBJXENY-UHFFFAOYSA-N	227.242	2.507	30	1	BFEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C(N)=O	2356323760	NHSHMCBGMNXSIT-UHFFFAOYSA-N	228.295	2.730	30	1	BFEF	
CN1CCCC[C@H]1/C=C1/CCCCC1=O	13554135	DEYDTFXUHYVURR-WEHUKYGOSA-N	207.317	2.540	30	1	BFEF	
C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21	13826569	ASEDQXVCNPLEIO-UKRRQHHQSA-N	243.350	2.670	30	1	BFEF	
C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@H]21	13826588	RRAWYIITFCQESJ-UKRRQHHQSA-N	243.350	2.670	30	1	BFEF	
C=C(C)[C@@H]1[C@H](O)[C@@H]2O[C@]2(C)[C@@H]2CC[C@H](C)C[C@@H]12	45498504	AGVVMVNNMJUBCX-HIDDOJLPSA-N	236.355	2.763	30	1	BFEF	
O/N=C(\NC1CCCCC1)c1cccc(F)c1	72184774	RRBZRLCQJNNAPF-UHFFFAOYSA-N	236.290	2.884	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@H]12	238763123	RYQABBMOWVCVPW-GWDYSJTMSA-N	248.322	2.762	30	1	BFEF	
CC1=C2[C@H](O)[C@@H](C(C)C)CC[C@]2(C)C=CC1=O	14452362	CCZQRKXKKUWSJV-KCPJHIHWSA-N	234.339	2.875	30	1	BFEF	biogenic
C=C(CN(O)c1ccccn1)c1ccccc1	73169086	FJDAFESAWNYQEP-UHFFFAOYSA-N	226.279	2.991	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)CC(=O)C[C@H]2CO	85912825	YKAYVNCAHDGJNI-PWNZVWSESA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
C=C1CC=CC(C)(C)[C@@H]1CC=C(C)[C@H](O)CO	2356789970	DYJVYLLTQDRYIV-ZIAGYGMSSA-N	236.355	2.835	30	1	BFEF	
CC1=C2[C@H](O)[C@@H]3CC[C@H](C)[C@@]2(CC1=O)C3(C)C	14718510	BOBZQUWDNGGBHD-KAKFMGRLSA-N	234.339	2.709	30	1	BFEF	endogenous,in-man
C=C(C)[C@H]1CCC2=COC=CC3=C2[C@H]1OC3=O	14695972	WQBPKDLBMOJPGG-MFKMUULPSA-N	230.263	2.622	30	1	BFEF	biogenic
CC1=CCCC[C@@H]1[C@H]1C=CC(=O)[C@@H](C)O1	169317456	JJHADUXKXOHJIL-NTZNESFSSA-N	206.285	2.645	30	1	BFEF	
CCCC#Cc1c(C)nc(N)nc1NCCCC	1772583277	CJSLGPXZDUIWKZ-UHFFFAOYSA-N	246.358	2.731	30	1	BFEF	
C=C1CCC(=O)[C@@H](C)CC[C@@H]2[C@H]1C[C@]2(C)O	34409157	SNRJRYXYMKILLJ-FMSGJZPZSA-N	222.328	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(\C)CC[C@@H]12	169292174	GDAPCCXIJOBGFV-QUXKMIOHSA-N	248.322	2.522	30	1	BFEF	
N#Cc1ccc2c(C(=O)c3ccncc3)coc2c1	587277627	BHHDYZNPWUDXGC-UHFFFAOYSA-N	248.241	2.930	30	1	BFEF	
C=CC(C)(C)c1nc2c(C)nccc2[nH]1	587955072	JLNSQDJPNSIBTN-UHFFFAOYSA-N	201.273	2.730	30	1	BFEF	
COc1ccccc1C=NN1CCCCCC1	254005620	KJFAUMYHFWJGHH-UHFFFAOYSA-N	232.327	2.905	30	3	BFEF	
CSc1ncc(C#Cc2ccccc2)cn1	40836444	YUBXCQJWNSGKTB-UHFFFAOYSA-N	226.304	2.598	30	1	BFEF	
C#CC#CCCC/C=C\CC(=O)NCC(C)C	238774409	HMMVFLXBFHKMMH-KHPPLWFESA-N	231.339	2.512	30	1	BFEF	
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12	238776527	KCFCNCALMYTQMP-DYKVYRIISA-N	230.307	2.851	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)C(=O)[C@H]12	2356789149	CYHSMNJMGCQFCD-DTCNJJKHSA-N	232.323	2.939	30	1	BFEF	
CS/C(S)=N\N/C=C1\C=Nc2ccccc21	13118964	MOTJXOFZRAEGIU-BQYQJAHWSA-N	249.364	2.897	30	3	BFEF	
Cc1ccc(/C=C/C=C2C(=O)C=CC2=O)cc1	72124460	VHVGPOCDQRUFEE-NSCUHMNNSA-N	224.259	2.643	30	1	BFEF	
C=C1CC[C@@]2(O)[C@H]([C@H]1O)[C@@H](C(C)C)CC[C@H]2C	13381681	DQLZODFYAUOOHY-MRLBHPIUSA-N	238.371	2.747	30	1	BFEF	biogenic
CC[C@H]1CO/C(=C2\Sc3ccccc3C2=O)N1	84739018	BNHBMLAFLLWLAU-XBFWFABISA-N	247.319	2.543	30	1	BFEF	
C#CCCCCOc1ccc2ccc(=O)oc2c1	103270405	DELPHQSATGCEPA-UHFFFAOYSA-N	242.274	2.975	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C/[C@H](O)CCC	238755171	ZUECWYDJLXPMNJ-ZOECRXDISA-N	214.308	2.843	30	1	BFEF	
CC#Cc1nc2ccc(SC)cc2[nH]1	587954030	ZJUCXKFYIFAUDU-UHFFFAOYSA-N	202.282	2.656	30	1	BFEF	
C/N=C(/Cc1cc2ccccc2cc1C)NC	29416063	OWTAKOKMYFMOCJ-UHFFFAOYSA-N	226.323	2.938	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)C)C[C@@H]12	40977226	SWIPEIJPNVNEPT-YJNKXOJESA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CCC[C@@]2(C)C[C@@H]1O	2356534386	BDXMGDXQTJKGNW-ZSLBOAEBSA-N	224.344	2.501	30	1	BFEF	
CC[C@H](C)/N=C1\SC[C@](C)(/C=N/O)S1	12417315	CDZHGNFOECQGOW-UQNOXOTRSA-N	232.374	2.840	30	3	BFEF	
C#CCNC(=O)/C(C)=C(\C)c1ccc(Cl)cc1	2001148	BNDUZVKWQCXJFV-ZHACJKMWSA-N	247.725	2.883	30	1	BFEF	
CCC(=O)/C(C)=C/[C@@H]1CCCC[N+]1(C)C	13554172	YTIWJKBYVJJKJE-IIANPFDCSA-N	210.341	2.541	30	1	BFEF	
CC(C)=CC(=O)C[C@@]1(C)[C@H]2C[C@@H]1C[C@H](O)[C@@H]2C	85916786	TZZOUTYFTVJIFX-NKQKNBIVSA-N	236.355	2.955	30	1	BFEF	in-man
C/C=C\C#CC#C/C=C/C=C/[C@@H]1CC[C@H](OC)O1	238769861	VHOLSJRVSZUCOS-RGGQHAGSSA-N	242.318	2.833	30	1	BFEF	
C=CCC(C)(C)c1nc2ccnc(O)c2[nH]1	587954091	BTDUQPAOLCASNM-UHFFFAOYSA-N	217.272	2.517	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CC(=O)[C@H]12	2356681423	UHGPVULWHVSKDS-KBPBESRZSA-N	246.306	2.730	30	1	BFEF	
CCCCCCC[C@H](O)[C@H]1OC(=O)C=C1C	2356807479	XULMCPJKMRLAQN-AAEUAGOBSA-N	226.316	2.580	30	1	BFEF	
O=[N+]([O-])c1cccc(C=NN2CCCCCC2)c1	263591509	ZFNRWEDVQYPVDY-UHFFFAOYSA-N	247.298	2.805	30	3	BFEF	
CC1(C)C=C2C(=O)C(CO)=C3CC[C@@]3(C)[C@H]2C1	14507451	ZLGGVPMOVRRRMZ-SWLSCSKDSA-N	232.323	2.631	30	1	BFEF	biogenic
C=C(CO)[C@@H]1CC[C@]2(C)[C@@H](O)CCC(=C)[C@H]2C1	15206483	GQALYZKBZHJCTF-KBXIAJHMSA-N	236.355	2.668	30	1	BFEF	biogenic
CC(C)(C)CC#C[C@H]1C[C@H]1c1c[nH]cn1	29400741	XBRILQZFKNUQAJ-WDEREUQCSA-N	202.301	2.953	30	1	BFEF	
CC1=C2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)CCC1=O	34175683	RFNUCJPJRGWVFX-IKECWLCDSA-N	248.322	2.644	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@H]12	238767109	XQVSREKNQZKAKU-MIULVPIPSA-N	248.322	2.522	30	1	BFEF	
C=C1[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4[C@H](C4(C)C)[C@]123	238778068	PURSYKHVGUXFOW-LOVAHEPDSA-N	218.340	2.996	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(OC)c(C)cc2[nH]1	587258123	ZBCHGENITBSSRK-CQSZACIVSA-N	245.326	2.630	30	1	BFEF	
C#CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279763	RGSUHACRRKEASD-UHFFFAOYSA-N	243.218	2.937	30	1	BFEF	
CC1=C2C(=O)O[C@H](c3ccoc3)[C@@]2(C)CCC1=O	1862587	CGHVUSLIWOGTID-OCCSQVGLSA-N	246.262	2.563	30	1	BFEF	biogenic
CC#CC#CC#CC/C=C/CCCCOC(C)=O	14722555	JBBWQVAJRJHVTE-ZHACJKMWSA-N	242.318	2.696	30	1	BFEF	
O=C1C=C(F)c2ccc3c(c2C1=O)CCCC3	1857755366	XIXFGFREEIEQFQ-UHFFFAOYSA-N	230.238	2.641	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@](C)(O)CC[C@]13O)C2(C)C	2356400022	NQLXWYSVHYWJDG-FPVZYODXSA-N	236.355	2.501	30	1	BFEF	
C#CC[C@@](O)(c1ccccc1)c1ccc(O)cc1	2356554960	CXLZVXLDXUMNIN-MRXNPFEDSA-N	238.286	2.651	30	1	BFEF	
C[C@@H]1CCC2=C(O1)C(=O)c1ccccc1C2=O	6030778	XMZISKRNPYGBKE-MRVPVSSYSA-N	228.247	2.519	30	1	BFEF	
CCCCCC[C@H](O)/C=C1/CCCC1=O	26155652	STGSBEXQWKQAQJ-WEHUKYGOSA-N	210.317	2.997	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C\CCOC(C)=O	238785927	YKZWQXRQDPGAGQ-SQWQVMDKSA-N	228.291	2.635	30	1	BFEF	
CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3	1857759634	BYQBSAAYFYAJTE-UHFFFAOYSA-N	240.302	2.980	30	1	BFEF	
O=C(CCCCCCC(=O)c1ccccc1)NO	13474399	DPHGSTLAQCKOFV-UHFFFAOYSA-N	249.310	2.715	30	1	BFEF	in-vivo
O=C(/C=C/c1cccc([N+](=O)[O-])c1)C(F)(F)F	26388579	NWOWAPJGBPISJI-SNAWJCMRSA-N	245.156	2.739	30	1	BFEF	
C=CCC(C)(C)c1nc2cccnc2[nH]1	587954152	GBDUYLKVRQQFKN-UHFFFAOYSA-N	201.273	2.812	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)C(C=CC(C)=O)=C[C@H]12	2356743019	UXQSNQPHEOKTFP-CUOATXAZSA-N	246.306	2.586	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21	13943	ZRAGXRIXRXDXCR-ZFWWWQNUSA-N	243.350	2.985	30	1	BFEF	
CC1(C)C=CC(=O)[C@@H](C(=O)Nc2ccccc2)C1	5963697	CSKCMHDAKUZANU-LBPRGKRZSA-N	243.306	2.797	30	1	BFEF	
Cc1ccc(-c2nc3cnccc3[nH]2)cc1C#N	587187079	AOEHYWKXOOOXLM-UHFFFAOYSA-N	234.262	2.805	30	1	BFEF	
CC=CC#CC#CC=CCCC(=O)CC	2356506349	ANVATFKUQXCURX-UHFFFAOYSA-N	200.281	2.885	30	1	BFEF	
C=C1C(=O)OC[C@@H]1CC=C(C)CC(=O)C=C(C)C	2356659879	WSKLYRKBPFVGEJ-ZDUSSCGKSA-N	248.322	2.977	30	1	BFEF	
CC(C)[C@@H]1CC[C@H](C)[C@]2(O)CC[C@]3(C)O[C@@H]3[C@@H]12	2356788860	CPJKPFZMYBRFAY-JRULLXGZSA-N	238.371	2.987	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CO	2356723406	IEGKNJVXGXXYJC-JMSVASOKSA-N	236.355	2.957	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12	4098092	PDEJECFRCJOMEN-OURLZOILSA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
Cc1[nH]nc2c1/C(=N/O)C[C@H](c1ccccc1)C2	101840228	ITLUALADFBZOPF-MUOMHZFWSA-N	241.294	2.626	30	1	BFEF	
O=C1/C(=C/c2ccncc2)Cc2ccc(O)cc21	150259939	PFFXVPGWMZUWQL-KPKJPENVSA-N	237.258	2.610	30	1	BFEF	
CNC(=O)/N=C/Cc1cccc2ccccc12	169729467	NLWUPYHGZZMNDT-MHWRWJLKSA-N	226.279	2.793	30	1	BFEF	
C=C(C)C=Cc1cc(C=CCO)ccc1O	2356561290	XUVVFAZLBVTNQR-UHFFFAOYSA-N	216.280	2.987	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CCC(C)=C2C(=O)C=C(C)[C@@H]2C1	14619528	YBFOBRDUQVMFHB-NEPJUHHUSA-N	246.306	2.889	30	1	BFEF	biogenic
C=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)C(=O)[C@H]2C1=C	136191104	OINXAOWZYHLIMO-DGTMBMJNSA-N	234.339	2.993	30	1	BFEF	
C=C1CC[C@H]2OC[C@@H]2CC[C@@H]2[C@@H]([C@H]1O)C2(C)C	238763883	CLOLVAIUJCLYGF-ZSLBOAEBSA-N	236.355	2.765	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)CC=C[C@]1(C)O[C@H]21	2356638579	JZXSDRYCBMBAAB-DECHUDPFSA-N	248.322	2.618	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@H]1C(=C)C	15149941	PREYUFUUILQIMJ-PWNZVWSESA-N	238.371	2.913	30	1	BFEF	biogenic
CC1=C2C(=O)C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2OC1=O	238779001	MQTQYPAAVASRBY-IKECWLCDSA-N	248.322	2.644	30	1	BFEF	
O=C1C(=O)c2c(ccc3ccccc23)C=C1F	1857760888	QAWRHAVYIBYMKP-UHFFFAOYSA-N	226.206	2.916	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](O)C(C)=CC[C@@H]12	2356581078	JOEBJGMBYIYVJI-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
N#Cc1ccc2c(C(=O)[C@@H]3CCCO3)coc2c1	587278592	SJRQHLLZCFDDBD-LBPRGKRZSA-N	241.246	2.666	30	1	BFEF	
CC(=O)C=C[C@]1(C)[C@@H](C)CCC(=O)[C@@H]1C	2356810597	AZBQNLGUMHRVHL-XHVZSJERSA-N	208.301	2.773	30	1	BFEF	
COc1ccc(N=C2SCCCN2C)cc1	263592246	CJOCMVALZAKOOD-UHFFFAOYSA-N	236.340	2.751	30	3	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)C[C@@H](O)C[C@H]2C=O	898849	CEVNHRPKRNTGKO-BTFPBAQTSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CC(C)=CC(=O)C[C@@](C)(O)c1ccc(C=O)cc1	14496347	UKIMSVPFEDFFBS-OAHLLOKOSA-N	246.306	2.632	30	1	BFEF	biogenic
Cc1ccc([C@H](C)CC[C@@H]2CO2)c(O)c1	95574275	WPRTXGAWWGDEDU-GHMZBOCLSA-N	206.285	2.983	30	1	BFEF	
CC1=C(O)C2=C(C(=O)C1=O)[C@@H](C)CC[C@@H]2C(C)C	158124749	CCLVDKKYLMUFFL-WCBMZHEXSA-N	248.322	2.969	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@H]2C[C@@H](O)C[C@H](C)[C@@]2(C)C1	207058462	MZPGODIAQREELD-GGAZOKNXSA-N	236.355	2.955	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC2=C(C)CC[C@@]23O[C@H]1C[C@H]3C	2356451382	DYMHDZYYXFBFRO-XECBFPEOSA-N	248.322	2.921	30	1	BFEF	
C=C[C@@H](C)[C@@H](C(=O)c1ccccc1)N(C)C	205933	GSXQOQKFUFVXLV-YPMHNXCESA-N	217.312	2.622	30	3	BFEF	
N#Cc1c(C(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587646344	PIKHFWOWLBGTHQ-UHFFFAOYSA-N	237.165	2.885	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)C(CO)=CC[C@@H]12	2356389031	DFMMGRNYUNRZMT-BYNSBNAKSA-N	236.355	2.668	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@H]2C	2356402999	XCULNVLMRRXDLM-HTUGSXCWSA-N	234.339	2.731	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3C[C@H]12	2356617810	RYQABBMOWVCVPW-BHPKHCPMSA-N	248.322	2.762	30	1	BFEF	
C=C1CC[C@H](O)[C@](C)(O)CC[C@H]2[C@@H]1CC2(C)C	14920742	XZTGVWRBZDBQLP-UKTARXLSSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO	15147927	PFTWUCXOLILHIQ-PWNZVWSESA-N	238.371	2.748	30	1	BFEF	
N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N)C3)c2c1	64453373	MBZJCLUPDBZVMZ-WDEREUQCSA-N	225.295	2.634	30	1	BFEF	in-vivo
C=CCN1CC[C@H]2c3cc(O)ccc3C[C@H]1[C@H]2C	194944448	ZOJJMIHMCCDEFD-PEYYIBSZSA-N	243.350	2.928	30	1	BFEF	
CC(=O)C=CC1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C	2356519750	OJOBWKNNIJPJRN-RETIQXCHSA-N	248.322	2.666	30	1	BFEF	
C#CC#CCCCC/C=C\C(=O)NCC(C)C	34259677	YKYOIMJLSMZUBA-QXMHVHEDSA-N	231.339	2.512	30	1	BFEF	
C=C(C)C(=O)n1c(=O)n(C(=C)C)c2ccccc21	103206250	NFSSZBYGANQYMS-UHFFFAOYSA-N	242.278	2.510	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@H](O)[C@@]3(C)O[C@@]23C1	2356584463	FPAJRRSIWPSYOP-HGPDSQILSA-N	236.355	2.907	30	1	BFEF	
CC(=O)C=C[C@@H]1CC(C)(C)C[C@@H](C)C1=O	2356619540	JWDKMWGLQKDKBL-MWLCHTKSSA-N	208.301	2.773	30	1	BFEF	
CCCCC#CC(=O)c1ccc(/C=C\C(=O)O)o1	14884863	RZGRQFVNPYQSLD-NTMALXAHSA-N	246.262	2.754	30	1	BFEF	endogenous,in-man
C=CCNc1[nH]cnc2c3ccccc3nc1-2	101481833	ZAUOESZRRGOTDJ-UHFFFAOYSA-N	224.267	2.661	30	1	BFEF	
CCC=CC#CC(=O)c1ccc(C=CC(=O)O)o1	2356549359	ZLZFXXJOALTVDA-UHFFFAOYSA-N	244.246	2.530	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(C#N)c3CC[C@@H]21	26665592	ZOXQOLDAOFYVMZ-HOTGVXAUSA-N	238.334	2.848	30	1	BFEF	
CC1=CC(=O)CC(C)(C)/C1=C\C[C@H](C)O	33838363	JHWWVZZGBLPJPW-OGGBREFQSA-N	208.301	2.629	30	1	BFEF	biogenic,in-vitro
CC1(C)[C@H]2/C=C\C(=O)CC/C=C(/CO)CC[C@H]21	36489884	CCKOKTXAGCPTTB-IVCYCYMQSA-N	234.339	2.877	30	1	BFEF	
C/C=C/C#C/C=C/C=C/CCC[C@H](O)CC(=O)O	238746575	GDBUBWUKJZSBJS-AIYUWBKJSA-N	248.322	2.684	30	1	BFEF	
C=C1CC[C@@H](O)[C@@]23CC[C@@H](C(C)C)[C@@H](OC2)[C@H]13	238784338	UGTNMBUGYLPZBY-XPABHHOTSA-N	236.355	2.765	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1=O	2356334377	FLTXABKFGFSQRI-JNIYBQFBSA-N	234.339	2.709	30	1	BFEF	
CCCCCCC[C@@H]1OC(=O)C=C(C)[C@@H]1O	2356803486	XDKXBWVRABOZNQ-AAEUAGOBSA-N	226.316	2.580	30	1	BFEF	
C=C1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1	29321387	WKWHXIUYPMGHGJ-IAQYHMDHSA-N	238.334	2.853	30	1	BFEF	
CCCc1cc(-c2ccccc2)nc(C#N)n1	49553023	IUPDRSKJKKTVKP-UHFFFAOYSA-N	223.279	2.968	30	1	BFEF	in-vivo
C=C1CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO	238784225	INQBCRWRVGGZER-PWNZVWSESA-N	238.371	2.748	30	1	BFEF	
CC(=Nc1ccccc1C)C1=C(O)[C@@H](C)OC1=O	1779849794	HQSDHTCPMJOUDV-SNVBAGLBSA-N	245.278	2.845	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@@H](O)C(C)=C2C1	2356422941	ZCUSEYRVOQMOAO-UQOMUDLDSA-N	236.355	2.811	30	1	BFEF	
C=C1[C@H]2CC[C@@]13[C@H](C)C(=O)[C@H](O)[C@H](C)[C@@]3(C)C2	2356656090	QDTSSRCDTBHKAG-OZJAWHRTSA-N	234.339	2.565	30	1	BFEF	
C=CCSc1ncnc2c1cnn2CC1CC1	28894428	XYLVDXFRQRHEHT-UHFFFAOYSA-N	246.339	2.514	30	1	BFEF	
C=C1CC/C=C(/C)C(=O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C	105386670	AXGJIHAKGFPXOX-VBRKHYKASA-N	234.339	2.875	30	1	BFEF	
C=C(C)[C@@H]1C/C=C(\C)[C@@H](O)[C@H](O)/C=C(\C)CC1	238744674	CNJFKLRIMOBKBS-HKCKIBJBSA-N	236.355	2.977	30	1	BFEF	
C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1CC2(C)C	14445431	BCRCLRXVJYXWBA-FRRDWIJNSA-N	236.355	2.957	30	1	BFEF	biogenic
C=C1C[C@H](O)C=C(C)[C@@H]2[C@@H]1CC[C@@H](O)C2(C)C	15262474	BQBQOPFBRCPZOA-REWJHTLYSA-N	236.355	2.667	30	1	BFEF	biogenic
N#C[C@H]1CCCC[C@@H]1NC1(C#N)CCCCC1	31840960	ZQPYNJHDXOORBF-OLZOCXBDSA-N	231.343	2.885	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C/C(C)=C/C[C@H]12	238749671	TXXSOUFHWOHCLV-SDELVPRSSA-N	248.322	2.522	30	1	BFEF	
Cc1nc2cccc3c2c(c1CCC=O)CC3	587214267	QJJJVWZDBDYEPG-UHFFFAOYSA-N	225.291	2.773	30	1	BFEF	
COc1ccc2occ(C(=O)/C=C/N(C)C)c2c1	5127285	KARHVVPGBJVJMN-VOTSOKGWSA-N	245.278	2.699	30	1	BFEF	
COc1ccccc1/N=C1\SCCCN1C	32303498	FWVWWBGIUDCCIO-SEYXRHQNSA-N	236.340	2.751	30	1	BFEF	
C#CCO/N=C1\C[C@@H]2CC[C@]1(C)C2(C)C	100897615	RYOCQKYEVIJALB-IETYDZAYSA-N	205.301	2.838	30	1	BFEF	in-vitro
CCOC(=O)/C=C\C(=O)c1coc2ccccc12	587280783	YICDCYKUNZIROE-FPLPWBNLSA-N	244.246	2.735	30	1	BFEF	
Cc1ccc(C(=O)NO)cc1NC1CCCCC1	653844006	VSDQIPZOWJKAEG-UHFFFAOYSA-N	248.326	2.859	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@H]3C[C@H]12	257537502	RYQABBMOWVCVPW-NGYMXTTRSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=C1CC[C@@H]2O[C@@H]2[C@H](O)C[C@@H]2[C@H]1CC2(C)C	2356629028	PDHIVSXPZUBJAT-CKIKVBCHSA-N	222.328	2.517	30	1	BFEF	
O=C(O)c1ccccc1/C=N/Oc1ccccc1	13610893	WLAVLXNHAXFWAF-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
C[C@H]1C(=O)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	85851676	MSSWKGZMPUXALD-RTWAVKEYSA-N	236.355	2.955	30	1	BFEF	in-man
C=C(C)[C@H]1CC[C@@]2(CO)C(=C(C)CC[C@@H]2O)C1	238770564	IMAPJGYQXHREBA-AEGPPILISA-N	236.355	2.813	30	1	BFEF	
N#C[C@@H]1CC[C@@]2(N)c3ccccc3CC[C@H]2C1	26158720	JHFOQJCVWOWXOY-ZLDLUXBVSA-N	226.323	2.727	30	1	BFEF	
C=C1C(=O)Oc2cc(OC)ccc2[C@@H]1C(C)C	84687746	CKQOOEQYIWBWCO-CYBMUJFWSA-N	232.279	2.910	30	1	BFEF	
C[C@@]12CCC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@]13O2	685935502	NDMIZRIRLYWQSW-ASEORRQLSA-N	248.278	2.595	30	1	BFEF	biogenic,in-vitro
C=C(CO)C1=C[C@]2(C)C(=CC1=O)CCC[C@@H]2C	2356335043	SAMVWKCQIGXERU-NHYWBVRUSA-N	232.323	2.797	30	1	BFEF	
CC(=O)C=C1OC(C)(C)c2ccc(O)cc21	2356474183	HPHLMVQWIOPSME-UHFFFAOYSA-N	218.252	2.587	30	1	BFEF	
CC1(C)C[C@]23CCc4cocc4C(=O)[C@]2(C1)O3	2356494788	SFPKISXSVJMNSW-KGLIPLIRSA-N	232.279	2.736	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@H]2CC1=O	85884093	XNORMQKITMTNGH-NURSFMCSSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
O[C@@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(F)cc1	169705221	RAAJMNAHIFRONW-RRFJBIMHSA-N	244.265	2.999	30	1	BFEF	
C=C[C@@](C)(O)CC/C=C/CC/C=C(/C)CO	238751868	UZYQOQVQVNHEEQ-BAUODEKUSA-N	224.344	2.979	30	1	BFEF	
C=C1c2c(O)cncc2[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12	238786184	ZBFRHZVDYBNICL-RULNRJAQSA-N	245.322	2.900	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(/C)CC[C@H]12	257591105	WBBCIKNHTYTDRA-OKFZPBKJSA-N	248.322	2.810	30	1	BFEF	
CC#CC#CC#CCCCCCCCC(=O)O	33822223	HZBWORWQUKIWJQ-UHFFFAOYSA-N	230.307	2.832	30	1	BFEF	
C/C=C/C#CC#C/C=C/COC(=O)C=C(C)C	198676495	OXMXWBHUENSAIH-PMXBNEBOSA-N	228.291	2.635	30	1	BFEF	
C/N=C(\S)[C@@]1(c2cccnc2)CCCS1	13651039	CJDIUYZQGNXWRB-NSHDSACASA-N	238.381	2.762	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2C[C@@H](O)C[C@@H](C)[C@@]2(C)C1	85848460	MZPGODIAQREELD-DGMCESFYSA-N	236.355	2.955	30	1	BFEF	in-man
O=[S@](c1ccccc1)[C@@H]1O[C@H]1c1ccccc1	261141592	NDPMISSKQMGYLJ-GRDNDAEWSA-N	244.315	2.892	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)C(=CC(=O)C[C@H]2C)CC1	2356466789	SQIKBHVDPFIEBX-YMTOWFKASA-N	218.296	2.837	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1	14450470	AHROGQKIGMNGTG-FIXIBIHLSA-N	234.339	2.875	30	1	BFEF	biogenic
Cc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@@H]1[C@@]2(C)O	2356594415	UCPJRNGBCVLKTH-AJNGGQMLSA-N	232.323	2.723	30	1	BFEF	
Oc1ccccc1C=NCc1ccccc1O	2356616249	UASXFKHZBZLKLY-UHFFFAOYSA-N	227.263	2.717	30	1	BFEF	
C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1S	28383409	SHTFVFWWLRULMZ-JQWIXIFHSA-N	219.309	2.582	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H]12	238768977	XJHMNKQRSRSCRT-FNFRGUOCSA-N	248.322	2.522	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(C(=O)OC)cc2[nH]1	587954164	GLEHLMIDTVMJAL-UHFFFAOYSA-N	244.294	2.813	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C=CC)=CC[C@@H]12	2356490117	XIDRVJKNRDJWII-DUFXMDAXSA-N	246.306	2.586	30	1	BFEF	
C=C1CC[C@@H]2O[C@]2(CO)CC[C@H]2[C@H]1CC2(C)C	13383783	PUIHQHPNBOICHY-ABHRYQDASA-N	236.355	2.909	30	1	BFEF	biogenic
CC(/C=C/c1ccccc1)=N\O[C@@H](C)C(=O)O	49784619	MWFYPULJBIWLBS-AIZBGMDJSA-N	233.267	2.565	30	1	BFEF	
Cc1ccc2nc(C#Cc3ccccc3)[nH]c2n1	587953511	LOKFRIUXPMNPHM-UHFFFAOYSA-N	233.274	2.666	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@]12O	14919730	NGFSLNSVVNJTOK-MUGBGTHKSA-N	236.355	2.501	30	1	BFEF	biogenic
C#C[C@@H]1CC[C@@]2(C)C=CC[C@H](CO)[C@H]2C1	14922752	GJZDVRWPSAQWEN-AAVRWANBSA-N	204.313	2.611	30	1	BFEF	
CC1=C2C(=O)[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C	238736122	APMIPMZKJLMLDY-FFIJEWMLSA-N	232.323	2.917	30	1	BFEF	
CC#Cc1ccc(C=C[C@@H]2OCCC[C@H]2O)s1	2356654270	ZFNYLDYKZYWJJE-KGLIPLIRSA-N	248.347	2.673	30	1	BFEF	
C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1	3785169	LWSMSVQQKULODQ-OAHLLOKOSA-N	226.323	2.924	30	1	BFEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CO	2356512339	RIYUSAKJWZXQID-KBXIAJHMSA-N	238.371	2.750	30	1	BFEF	
O=C1/C(=C/c2cc[nH]n2)CCc2ccccc21	13746653	VYLLEPDOPRKCHB-PKNBQFBNSA-N	224.263	2.622	30	1	BFEF	
C=C(C)[C@H]1CCc2c(O)ccc3c2[C@H]1OC3=O	14659792	UPXYHXRFSROPHM-OQPBUACISA-N	230.263	2.742	30	1	BFEF	biogenic
C=CCCn1ncc2c(SCC=C)ncnc21	28894434	WLRYMONRQKYLEA-UHFFFAOYSA-N	246.339	2.681	30	1	BFEF	
C=C(CO)C1=C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	1772598651	SAMVWKCQIGXERU-XHDPSFHLSA-N	232.323	2.797	30	1	BFEF	
CC1=C2C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]2CC1=O	2356735687	CYDOPCBUSSJNHM-DDHOLCJHSA-N	234.339	2.875	30	1	BFEF	
C=C[C@]1(CO)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C	15149958	USJQEHIEUGYOFY-VNHYZAJKSA-N	238.371	2.914	30	1	BFEF	biogenic,in-vitro
C[C@H](C(=O)N(C)O)c1ccc2ccccc2c1	27556720	HMSPAZCQILPMIK-JTQLQIEISA-N	229.279	2.791	30	1	BFEF	in-vivo
C=CCOC(=S)/C=C/c1ccc(O)c(O)c1	1857760176	NYYSQZHSKGGLRD-GQCTYLIASA-N	236.292	2.641	30	1	BFEF	
O=C1C=C2CCc3cc(Cl)ccc3N2CC1	22617	BRTGJFMJRRWDTL-UHFFFAOYSA-N	233.698	2.949	30	1	BFEF	
Cc1coc2c1C[C@H]1O[C@]1(C)CC[C@H]1O[C@]1(C)C2	5663088	FNQFNSGVMLMZNV-KBUPBQIOSA-N	248.322	2.782	30	1	BFEF	in-man
O=[S@@](c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	169705213	NDPMISSKQMGYLJ-CPUCHLNUSA-N	244.315	2.892	30	1	BFEF	
O=Cc1ccc(N/N=C/c2ccc(O)cc2)cc1	238743761	YLWMWIDVEMNSMX-OQLLNIDSSA-N	240.262	2.651	30	1	BFEF	
CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C=O)[C@@H]12	238775346	XECFDRGFRLJDOV-XHJNMGKDSA-N	224.344	2.645	30	1	BFEF	
C[C@@H]1CC[C@]2(C)CCC(=O)C=C2C=C1C(=O)O	2356334604	KDBUFFZDANTVQQ-YMTOWFKASA-N	234.295	2.723	30	1	BFEF	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)[C@@]3(C)C(=O)C=C[C@@]213	2356652382	YQHSMMDPMZHSTH-IDMWTJEOSA-N	232.323	2.773	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2CC1	2356751229	WGKCHOCRVKQKKB-BZPMIXESSA-N	248.322	2.810	30	1	BFEF	
C=CCCC[C@@H]1O[C@@H]1C=CC#CC#CC#CC	2356761659	TWFPPJZBGHLAMD-JKSUJKDBSA-N	224.303	2.696	30	1	BFEF	
CC1=CCCC[C@H]1[C@@H]1O[C@@H](C)C=CC1=O	27324127	STOZPHLAYABICO-LOWVWBTDSA-N	206.285	2.645	30	1	BFEF	
CC1=CCCC[C@H]1[C@H]1O[C@@H](C)C=CC1=O	27324135	STOZPHLAYABICO-DMDPSCGWSA-N	206.285	2.645	30	1	BFEF	
CC1=CC(=O)c2c([nH]c3ccc(C)cc23)C1=O	34375550	BYYLBVVFULQTJI-UHFFFAOYSA-N	225.247	2.802	30	1	BFEF	
CC(=O)C=C[C@H]1CC(C)(C)C[C@H](C)C1=O	2356619541	JWDKMWGLQKDKBL-ONGXEEELSA-N	208.301	2.773	30	1	BFEF	
C[C@@H]1CC(=O)C=C2[C@@H]3O[C@@H]3[C@@H]3[C@H](C3(C)C)[C@@]21C	2356726444	VWHKRJDIXZCEGF-NPJORUFCSA-N	232.323	2.581	30	1	BFEF	
CC(=O)c1ccc(OCCCCC#N)cc1O	13650526	IHDASJCTEJSZAW-UHFFFAOYSA-N	233.267	2.667	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](O)[C@H]12	34073858	FRDLPOYYWWRSPZ-YJFKKQHSSA-N	248.322	2.522	30	1	BFEF	in-vitro
C[C@H](Nc1snc(O)c1C#N)c1ccccc1	40565648	XOUVUIQNOCLCPZ-QMMMGPOBSA-N	245.307	2.893	30	1	BFEF	
C#C/C(C)=C/COc1ccc2ccc(=O)oc2c1	1772626453	ILABQPRNOJIQAD-DHZHZOJOSA-N	240.258	2.751	30	1	BFEF	
CCC(=O)C(C)=CNCc1ccccc1	2356451139	ULAJWEQZTMJUTC-UHFFFAOYSA-N	203.285	2.659	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@@H]2CC[C@@H](O)[C@H](C)[C@@]2(C)C1	238738179	LKBQARGGDFBGFF-XOBFJNJYSA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@H]1Cc2cc(C=CC(=O)O)ccc2O1	2356511268	DORZBSAPGTWEGQ-CYBMUJFWSA-N	230.263	2.664	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H](C)C[C@@H](O)[C@H]2O	2356694311	ZDQFHQGPMDPDNY-KYFQHEKYSA-N	238.371	2.747	30	1	BFEF	
CCCCCCc1ccc(C(=O)NO)cc1	5579237	XKWHBVHIODBAFB-UHFFFAOYSA-N	221.300	2.928	30	1	BFEF	
C=C1[C@@H](O)C[C@H](C(=C)C)CC/C(C)=C\C[C@H]1O	15255474	LEEGKLLLSOAIHN-VHBHCPIMSA-N	236.355	2.977	30	1	BFEF	
C[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1	27437218	GTBBZHDSQOQFMT-NHAQELONSA-N	232.347	2.611	30	1	BFEF	
CCCCCCCC(=O)OC[n+]1ccccc1	43393664	SAYJNAIUVCTTMM-UHFFFAOYSA-N	236.335	2.835	30	1	BFEF	
C=CCCCCCCOC[C@@H]1CCCN1	1857536942	QLKXLRJLQBJQGP-ZDUSSCGKSA-N	211.349	2.892	30	1	BFEF	
C=CCN1C[C@H]2c3c(cccc3OC)CC[C@H]21	13826921	FLYJXYQYBLPWIJ-CHWSQXEVSA-N	229.323	2.595	30	1	BFEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCC	84670366	WLFXPBFZFCOQOH-ABZJQCSKSA-N	236.311	2.667	30	1	BFEF	
C[C@]1(Cc2ccccc2)SC(O)=CC1=O	101002703	RXPHHHPIPGUOIO-GFCCVEGCSA-N	220.293	2.703	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@H]12	238779276	WKKJGHCXVKEJNU-MRLBHPIUSA-N	238.371	2.747	30	1	BFEF	
C=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(C)cc1	45302661	CAIHXFUMFXDTBZ-CMPLNLGQSA-N	202.253	2.580	30	1	BFEF	
CC1(C)C[C@]23O[C@]2(CCc2cocc2C3=O)C1	238779325	SFPKISXSVJMNSW-ZIAGYGMSSA-N	232.279	2.736	30	1	BFEF	
C=C(CN(C)C)c1nc2cc(C)cc(C)c2[nH]1	587189605	BQUSLCGKJXDFGL-UHFFFAOYSA-N	229.327	2.755	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@@H]3O[C@]32C1	2356641098	CXYOUDDTTPXRLT-UVLXDEKHSA-N	236.311	2.755	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@@H]3O[C@@H]3[C@@H]12	2356776790	ZFKBZJCFIZZHSW-KLIAIHJMSA-N	248.322	2.618	30	1	BFEF	
C=C(Cl)COc1cc(C)nc(NC(C)C)n1	13535732	CDWRPXBFTYCDLV-UHFFFAOYSA-N	241.722	2.737	30	1	BFEF	
C[C@H]1C[C@H]1c1[nH]c2c(C(=O)O)cccc2c1C#N	587637636	FICAESVRIWFXOB-OIBJUYFYSA-N	240.262	2.861	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)[C@H](C)CC2=O	2356651088	BKDIGSVKCZYPHX-IQJOONFLSA-N	248.322	2.969	30	1	BFEF	
O/N=C(\COc1ccccc1O)c1ccccc1	101873657	OIGKTCGJDICRHP-NTCAYCPXSA-N	243.262	2.650	30	3	BFEF	
CCOC(=O)/C=C/C(=O)c1coc2ccccc12	587280780	YICDCYKUNZIROE-BQYQJAHWSA-N	244.246	2.735	30	1	BFEF	
CC(=O)C=C[C@@H]1C(C)=CC(=O)CC1(C)C	2356660779	MLYOGKJJENFVJN-GFCCVEGCSA-N	206.285	2.693	30	1	BFEF	
C=C1[C@](C)(c2ccc(CO)cc2)CC[C@@]1(C)O	2356793693	HLLKGJHOQVIMKU-HUUCEWRRSA-N	232.323	2.538	30	1	BFEF	
C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21	13738284	ZRAGXRIXRXDXCR-HIFRSBDPSA-N	243.350	2.985	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)CC[C@@]12O	101041972	AZKRCCHLNBJNOK-WYUQSRQUSA-N	248.322	2.666	30	1	BFEF	in-vivo
O=C1C(=O)c2ccccc2C(O)=C1C1CCCC1	101268482	HNXQHHVVANDSEC-UHFFFAOYSA-N	242.274	2.911	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C)[C@@H]2C1	2356534644	GOYUTIALMJBQCT-PMTDCRIQSA-N	238.371	2.748	30	1	BFEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC	13305469	PHYSEYYYFQMJGP-KBPBESRZSA-N	248.278	2.619	30	1	BFEF	biogenic
C[C@]12CC[C@H](O)C[C@]1(C#N)CC=C1CC[C@@H]12	27559640	PBXWXLDOTGIFLF-FQUUOJAGSA-N	217.312	2.788	30	1	BFEF	
Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O	29136164	LOEOTKPIKIUVAL-OVCLIPMQSA-N	243.262	2.881	30	1	BFEF	
N#Cc1nn(C(=O)c2ccccc2)c2ccccc12	96273866	MOYKZPSSFMCUAR-UHFFFAOYSA-N	247.257	2.596	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3C[C@H]12	201599986	RYQABBMOWVCVPW-WCOQVVKQSA-N	248.322	2.762	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](O)/C(C)=C/C[C@@H]12	238731175	XQUFOUZQKNYMIU-JKEYLWOXSA-N	248.322	2.522	30	1	BFEF	
CC(C=CC[C@@H]1C(=O)O[C@H]2O[C@H]12)=CC=CC(C)C	2356559396	IOBWQTNMCLPPRK-GZBFAFLISA-N	248.322	2.989	30	1	BFEF	
CC[C@H](C)C1=C(OC)C(=O)[C@](C)(CC)[C@H](O)C1	2356721897	RPNVRNPUCWFLOZ-DRCTWCGVSA-N	240.343	2.683	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CC=C[C@@](C)(O)CO	2356755766	RDBBOGWMVIILJJ-XQLPTFJDSA-N	236.355	2.668	30	1	BFEF	
C=C1C(=O)O[C@@H](C)C[C@@H]1c1ccccc1OC	45253595	RBWQIKWOOAVWMZ-CABZTGNLSA-N	232.279	2.670	30	1	BFEF	
N[C@@H](CS)Cc1ccc2ccccc2c1	28255024	YHCSJJIYVVUERF-CYBMUJFWSA-N	217.337	2.639	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@@H]2C	62611959	JPVDGXUSNAEUIC-HUBLWGQQSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
CC(=CNC(C)C)C(=O)c1ccccc1	2356317626	HHRKTKYHSQZMND-UHFFFAOYSA-N	203.285	2.771	30	1	BFEF	
CC[C@H](C)[C@@H]1C(=O)C(C)=C[C@@H]2CC=C(C(=O)O)[C@@H]12	2356340644	UMNIESTYROBLJP-JBSCMGISSA-N	248.322	2.825	30	1	BFEF	
CC1(C)C[C@@H]2[C@H](O)CC[C@@H]3O[C@]3(C)CC[C@H]21	2356536255	SBEAPGVVWPHQSD-ILOGHGLZSA-N	224.344	2.741	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C	14714047	JPVDGXUSNAEUIC-JMSVASOKSA-N	234.339	2.877	30	1	BFEF	endogenous,in-man
CCCC[C@@H](C=O)NC(=O)OC(CC)CC	27091268	CVTJYZCQAQUAHP-JTQLQIEISA-N	229.320	2.659	30	1	BFEF	
C#CCCCC[n+]1ccn(C(C)(C)C)c1CN=O	169713024	CNLZNHSBDLKTGN-UHFFFAOYSA-N	248.350	2.601	30	1	BFEF	
CC1=CC[C@]2(CC1=O)[C@@H](C)C[C@@H](O)[C@H]2C(C)C	39121115	ADNFCKCPNFGLCH-MXYBEHONSA-N	236.355	2.955	30	1	BFEF	
CC1=C(C)[C@@]23CC[C@@H](C)[C@@H]2CC(=O)[C@@]3(C)C1=O	238779274	LUEUBVVPFGOSDR-BXLXJPJESA-N	232.323	2.917	30	1	BFEF	
CC(=NCCc1ccccc1)C1=C(O)OCC1	1857626307	XHAKNZVJEOQFDA-UHFFFAOYSA-N	231.295	2.880	30	1	BFEF	
C=C[C@]1(CO)CC[C@H](C(C)(C)O)C[C@H]1C(=C)C	15149954	USJQEHIEUGYOFY-KCQAQPDRSA-N	238.371	2.914	30	1	BFEF	biogenic
C=C1C[C@H](O)[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@@H]12	238781664	PJKDZBIZDKARAM-ZQNQSHIBSA-N	236.355	2.811	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(C)c(F)cc2[nH]1	587257556	GESPKHGFUVQUMD-CYBMUJFWSA-N	233.290	2.760	30	1	BFEF	
N#Cc1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587953734	RRNZGNQNRSSOIV-UHFFFAOYSA-N	243.269	2.834	30	1	BFEF	
C=C(C)[C@H]1CCC(CO)=C2CC(=O)C(C)=C2C1	14454423	BIWBNAFBKLFTGT-NSHDSACASA-N	232.323	2.941	30	1	BFEF	biogenic
CC(=O)/C=C\C1=C(C)C(=O)CCC1(C)C	28541802	OBHGOXFSRVNKBS-WAYWQWQTSA-N	206.285	2.837	30	1	BFEF	biogenic,in-vitro
N#Cc1cccc(-c2ncc3cccnc3n2)c1	28826518	CNRGHCUPQZWRBI-UHFFFAOYSA-N	232.246	2.563	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(O)CCC[C@H](C)[C@@]2(C)C1	238786138	JLZQROAJJWHAJA-YJNKXOJESA-N	238.371	2.892	30	1	BFEF	
COc1ccc(C(=O)C#CC=CSC)cc1	2356594594	WHRFJAWYQNMTIP-UHFFFAOYSA-N	232.304	2.758	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@H]1CO	2356630118	COFRFTFQFZXBFL-GUIRCDHDSA-N	238.371	2.748	30	1	BFEF	
N#C[C@@H](Cc1cccc(O)c1)c1cccc(O)c1	27428772	QEWOMWBVYXEBCD-CYBMUJFWSA-N	239.274	2.948	30	1	BFEF	
C/C(=N\c1ccccc1)C1=C(O)O[C@@H](C)C1=O	101745219	KRZFCASOTAPZCN-PFMRQGHBSA-N	231.251	2.536	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@@H](O)[C@H]2C	238753062	XNIBIEVBMJDRPE-RJZRQDKASA-N	234.339	2.875	30	1	BFEF	
CC#CC#CC#CC=CC=CC=C[C@H](O)CCC	2356422321	LWCCPJJHDSJJPO-QGZVFWFLSA-N	238.330	2.846	30	1	BFEF	
CC(=O)C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@]123	2356426339	VESROWPDCSMBRM-QXALJWCJSA-N	222.328	2.949	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@@H](O)CC=C(C)[C@@]2(C)C1	2356784553	PAZWPXLXMHFIMX-APIJFGDWSA-N	236.355	2.668	30	1	BFEF	
C=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)[C@@H]3O[C@]23C1=C	14439924	ZEPRHZPADLESTJ-SPJHXALWSA-N	234.339	2.946	30	1	BFEF	biogenic
C=C1C[C@@H](O)C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	33833420	XZXBGGYJQALVAW-RGCMKSIDSA-N	238.371	2.891	30	1	BFEF	
C=C(CO)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1	34750753	RMARCXQAHOJNRB-GBJTYRQASA-N	238.371	2.892	30	1	BFEF	
C=C(C)[C@@H]1CCc2cc(O)cc(C(=O)OC)c2C1	38954418	QTXBUQHQOMWGJN-SNVBAGLBSA-N	246.306	2.860	30	1	BFEF	
O=C(NO)c1ccc(/C=C/c2ccccc2)cc1	148538051	JMSXMCRDUXHNHB-VOTSOKGWSA-N	239.274	2.976	30	1	BFEF	
Cc1coc2c1CC[C@]1(C)O[C@H]1C[C@H]1O[C@]1(C)C2	238748792	LUEPGBCIUHFPLO-LJISPDSOSA-N	248.322	2.782	30	1	BFEF	
CC1(C)CC2=C(C1)[C@](C)(O)c1ccncc1C2=O	238782018	FDZOUZUPXGEDPF-OAHLLOKOSA-N	243.306	2.602	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@H]3O[C@]32C1	2356641094	CXYOUDDTTPXRLT-MHDGFBEUSA-N	236.311	2.755	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@H]2C	2356801830	QWBHWCOOWMUEJA-MPXAEWJHSA-N	236.355	2.955	30	1	BFEF	
COc1ccccc1C1=CC(=O)CC(C)(C)C1=O	36388434	FAOFSUPKKNLHJS-UHFFFAOYSA-N	244.290	2.647	30	3	BFEF	
CCc1ncc(C#Cc2ccc(C)cc2)cn1	40979302	UJDHZBMZLAOEHD-UHFFFAOYSA-N	222.291	2.747	30	1	BFEF	
CC1(C)CCC2=C(O1)C(=O)C1=C(CCCC1)C2=O	84705119	TYJZNKZGWQQLFI-UHFFFAOYSA-N	246.306	2.852	30	1	BFEF	
N#Cc1ccc2c(C(=O)c3cccnc3)coc2c1	587278249	KXSZVVRSOQEFFL-UHFFFAOYSA-N	248.241	2.930	30	1	BFEF	
C=C1C(=O)O[C@H]2CC=C(C)C(=O)CC=C(C)C[C@@H]12	2356520570	REZOKDKHEDAFQF-JSGCOSHPSA-N	246.306	2.730	30	1	BFEF	
C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2CC(C)(C)C[C@H]2[C@]13C	34081923	QHQAVLXSWRSSCY-RJHCMKNPSA-N	234.339	2.517	30	1	BFEF	
CC1=CC(=O)N(O)[C@H](C2CCCCC2)C1	71789432	CLJFISYTVWVUGS-NSHDSACASA-N	209.289	2.503	30	1	BFEF	
C#CCN(C)CC(=C)c1ccc(Cl)cc1	299844518	CJLLARDDWJHPFX-UHFFFAOYSA-N	219.715	2.918	30	1	BFEF	
C#Cc1cccc(-c2nc3cc(F)cnc3[nH]2)c1	586880586	OMPCKMNPQITFBA-UHFFFAOYSA-N	237.237	2.745	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)C[C@H]1C(=C)C	15149938	PREYUFUUILQIMJ-SFDCQRBFSA-N	238.371	2.913	30	1	BFEF	biogenic
CC1=CC[C@@]2(CC1=O)[C@@H](C)C[C@@H](O)[C@@H]2C(C)C	85874208	ADNFCKCPNFGLCH-MYZSUADSSA-N	236.355	2.955	30	1	BFEF	in-man
CS/C=C\C#C/C=C1\C=C[C@@]2(CCCO2)O1	14593667	SOSDBVUESBQTDG-RWHNDLMHSA-N	234.320	2.844	30	1	BFEF	endogenous,in-man
C=C1[C@H](O)[C@H]2C[C@@]3(C)CCC[C@@](C)(O)[C@@H]3C[C@@H]12	34750752	GYVLRODWSLLKKW-XDSHMYFISA-N	236.355	2.501	30	1	BFEF	
C=CC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279713	PFCMJJGBRHIUTN-UHFFFAOYSA-N	217.180	2.710	30	1	BFEF	
C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNC	1772570556	QRQNMHMRPSOTLB-PWSUYJOCSA-N	235.302	2.713	30	1	BFEF	
CC1=C(C)C(=O)c2c(cc3ccccn23)C1=O	1618304	SSXDJMSSVBOSAF-UHFFFAOYSA-N	225.247	2.655	30	1	BFEF	
C=C1C[C@H](O)C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	33833418	XZXBGGYJQALVAW-QVHKTLOISA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@@H]1CCCN1	40487382	AWZIMHSTIDUIGV-IRJFBMNHSA-N	233.355	2.690	30	1	BFEF	
CN1CCCC/C1=N\C(=O)Nc1ccccc1	169315617	MMNUVEJHPQKMEN-NTCAYCPXSA-N	231.299	2.733	30	1	BFEF	
Cc1coc2c1CC[C@]1(C)O[C@@H]1C[C@@H]1O[C@]1(C)C2	2356524611	LUEPGBCIUHFPLO-CBBWQLFWSA-N	248.322	2.782	30	1	BFEF	
CC(C)C1=C2C[C@H](CO)CC[C@H]2[C@@H](C)CC1=O	2356666278	KHZOWMIRUOSWHN-TUAOUCFPSA-N	236.355	2.957	30	1	BFEF	
CC(C)=C1Oc2ccc([C@@H](C)O)cc2C1=O	14451223	ROWWZMMEUAEBOW-MRVPVSSYSA-N	218.252	2.609	30	1	BFEF	biogenic
C[C@@H]1CC[C@@]2(C)CCC(=O)C=C2C=C1C(=O)O	2356334602	KDBUFFZDANTVQQ-OTYXRUKQSA-N	234.295	2.723	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@H]1CO	2356630120	COFRFTFQFZXBFL-XFMPKHEZSA-N	238.371	2.748	30	1	BFEF	
CO/N=C1/C=C(C#Cc2ccncc2)CCC1	49088313	XULJGCFSMMZHOV-JQIJEIRASA-N	226.279	2.546	30	1	BFEF	
CC(=O)C=C[C@]12O[C@]1(C)CCCC2(C)C	2356505302	ZTJZJYUGOJYHCU-CHWSQXEVSA-N	208.301	2.869	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CC[C@]12O	2356558481	AZKRCCHLNBJNOK-ZFWWWQNUSA-N	248.322	2.666	30	1	BFEF	
CC(C)[C@@H]1CC[C@H](C)[C@@]12CC=C(CO)C(=O)C2	33834866	IFUIJDXZJFHBTH-WHOFXGATSA-N	236.355	2.957	30	1	BFEF	
C=C1C=CC[C@@H](C)[C@@]1(C)CCC1=C[C@H](O)OC1=O	40891603	DNVMNEBSCNECGO-KYOSRNDESA-N	248.322	2.727	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C\[C@H](O)CCC	263639187	ZUECWYDJLXPMNJ-LRDQNDFDSA-N	214.308	2.843	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1cccc(OC)c1	1911585047	FYRVCDQDJFUTEW-XEHSLEBBSA-N	248.322	2.829	30	1	BFEF	
CC(NCc1ccco1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356621551	GVSUTPOSFVGGRI-FZMZJTMJSA-N	245.322	2.888	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)C(/C=C\C(C)=O)=CC[C@@H]12	4983275	RBRPTFMVULVGIC-BCBVQEBBSA-N	246.306	2.586	30	1	BFEF	endogenous,in-man
CC1=C2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@]2(C)CC1=O	13411747	MCUHUORHNRBSNW-MHOHDPQLSA-N	234.339	2.709	30	1	BFEF	biogenic
CCCCC[C@@H]1C(=O)N(O)C(=O)c2ccccc21	66077588	GFXJHHWGXXPQPP-NSHDSACASA-N	247.294	2.722	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cnccn1	587913236	KNOWTGYCMJEGQE-UHFFFAOYSA-N	244.681	2.538	30	1	BFEF	
CC#Cc1nc2cc(Cl)c(F)cc2[nH]1	587953430	KSFKCPPYZNGDHU-UHFFFAOYSA-N	208.623	2.727	30	1	BFEF	
C=C(C)[C@]1(O)CC(C)(C)C[C@@H]2[C@H](CO)CC[C@H]21	2356719988	NCDABFRVOGLXAB-KYEXWDHISA-N	238.371	2.748	30	1	BFEF	
CC1=C2C[C@H]3[C@]4(C)O[C@H]4CC[C@]3(C)C[C@H]2OC1=O	2356413525	CGMHPBWARRRWSN-AMVBZWJASA-N	248.322	2.596	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@H](O)[C@@]3(C)O[C@]23C1	2356584466	FPAJRRSIWPSYOP-PMKSJIGOSA-N	236.355	2.907	30	1	BFEF	
C[C@]12CCC[C@@](C)(CO)[C@@H]3[C@H](CC[C@@H]31)[C@H]2C=O	100042823	LKZRUFUJHRFLEY-QLKXBERHSA-N	236.355	2.646	30	1	BFEF	biogenic,in-vitro
O=C(C=C(c1ccccc1)c1ccccc1)NO	196530906	ANOINTPCZRMOBB-UHFFFAOYSA-N	239.274	2.624	30	1	BFEF	
N#Cc1cn(C(=O)C2CCCC2)c2ncccc12	1857653016	UMXBIOLQIXHPTK-UHFFFAOYSA-N	239.278	2.738	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C1	2356397887	JXSRBWGQUICCKU-OSRDXIQISA-N	234.339	2.875	30	1	BFEF	
CCCCC(=O)C=CC=CC(=O)N1CCCCC1	2356495582	WSNYQSDXCCPJJP-UHFFFAOYSA-N	249.354	2.871	30	1	BFEF	
CC1(C)C[C@H]2C(=O)CC[C@@H]3O[C@@]3(C)CC[C@H]21	100780993	UETZJEZFLKASPR-KLTVKPSUSA-N	222.328	2.949	30	1	BFEF	endogenous,in-man
C[C@@]1(CO)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@H]2C=O	2356330541	LKZRUFUJHRFLEY-BYGOPZEFSA-N	236.355	2.646	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2[C@H]1O	2356592833	MCNAURNYDFSEML-BTABJRDXSA-N	234.339	2.875	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)CC[C@@H]12	2356595694	QELPHSJDYAPDHF-UONOGXRCSA-N	248.322	2.523	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)CC[C@H]12	2356595695	QELPHSJDYAPDHF-ZIAGYGMSSA-N	248.322	2.523	30	1	BFEF	
CS/C=C\C#CC(=O)c1ccccc1	14593687	FVLHLTHPRFIJEO-POHAHGRESA-N	202.278	2.749	30	1	BFEF	
C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CO	34457948	XLKXIWMHACWINL-ARILJUKYSA-N	236.355	2.909	30	1	BFEF	biogenic,in-vitro
O=C1/C(=C/c2ccncc2)Cc2cccc(O)c21	1857538725	RLTOHZJXAOKVIJ-XYOKQWHBSA-N	237.258	2.610	30	1	BFEF	
C=CC(C)=C[C@]1(C)SC(=O)C(C)=C1O	2356551174	SYQNUQSGEWNWKV-NSHDSACASA-N	210.298	2.983	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@H](C)[C@H]2[C@H]1O	2356560086	RXAFLEDZEBYEQU-RODWMJHOSA-N	238.371	2.747	30	1	BFEF	
CCCCCCCNc1nc(C#N)cnc1C#N	82149771	GBMYMSHWVDNNCS-UHFFFAOYSA-N	243.314	2.602	30	1	BFEF	
C=C[C@]1(C)CC2=C(C[C@@H]1C(=C)C)[C@@H](O)C=C[C@@H]2O	2356596816	SQXTYAWGCAPKAP-FXUDXRNXSA-N	246.350	2.753	30	1	BFEF	
C[C@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@H]21	2356827123	HNMSYVIJWBXPCX-UWVGGRQHSA-N	222.328	2.711	30	1	BFEF	
C=CCCCC[C@]1(C)SC(=O)[C@@H](C)C1=O	169719285	AMQKFHRFUHNFEZ-CABZTGNLSA-N	226.341	2.970	30	1	BFEF	
CC(C)=CC(=O)C[C@]1(C)[C@H]2C[C@@H](O)[C@H](C)[C@H]1C2	257550679	TZZOUTYFTVJIFX-OKNSCYNVSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C/C=C/C#Cc1ccc(CCC(=O)O)c(F)c1	653722894	PGTJSAIUYORJJG-NSCUHMNNSA-N	232.254	2.771	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](C)[C@@H]2C1	2356534642	GOYUTIALMJBQCT-LFHLZQBKSA-N	238.371	2.748	30	1	BFEF	
C=C1C(=O)C=C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12	14452416	QJVGVRZZNZSYMG-LALPHHSUSA-N	246.306	2.745	30	1	BFEF	biogenic
C[C@H](O)c1ccc(-c2ccc(C#N)n2C)cc1	62224473	RPEVCZKZUHHEQQ-JTQLQIEISA-N	226.279	2.617	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C)CC[C@H]12	2356595693	QELPHSJDYAPDHF-KGLIPLIRSA-N	248.322	2.523	30	1	BFEF	
C=C1CC[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]2[C@@H]1CC[C@@]2(C)O	39020272	QFGXCNRVHXSGDF-KYFQHEKYSA-N	236.355	2.907	30	1	BFEF	
CC#Cc1nc2ccc3nc(C)ccc3c2[nH]1	587953823	SSUFAUWRRTWKMF-UHFFFAOYSA-N	221.263	2.791	30	1	BFEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2C[C@@](C)(CO)C[C@H]2C1	2356554792	YDNMVKRXGSEXEB-HKCMKHECSA-N	234.339	2.711	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@H](C)O[C@H]3C[C@@H]12	2356624580	ZBERYTAFOQCJIP-TUIFDTLZSA-N	248.322	2.618	30	1	BFEF	
C=C[C@H]1[C@H]2COC(C)(C)O[C@@H]2CC(=O)C1(C)C	5742406	GUFZQMXEDAJEQU-OUAUKWLOSA-N	238.327	2.555	30	1	BFEF	
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(C#N)cccc12	13673553	XOQCOACREKNTCH-YPMHNXCESA-N	239.322	2.705	30	1	BFEF	
C=C(C)[C@H](O)CC[C@]1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2	14919430	WZPRDXQRYVCWDT-QMIVOQANSA-N	238.371	2.891	30	1	BFEF	
C=C1CC=CC(C)(C)[C@H]1CC=C(C)[C@@H](O)CO	2356789967	DYJVYLLTQDRYIV-KBPBESRZSA-N	236.355	2.835	30	1	BFEF	
Cc1ccc([C@@H](C)CC[C@@H]2CO2)c(O)c1	95574304	WPRTXGAWWGDEDU-WDEREUQCSA-N	206.285	2.983	30	1	BFEF	
CCc1c(CC#N)[nH]c2cc([N+](=O)[O-])ccc12	587646757	KFMFBQUJRKZSED-UHFFFAOYSA-N	229.239	2.705	30	1	BFEF	
C[C@@H]1CC[C@H]2C(C)(C)C=CC(=O)[C@@]2(C)O1	2356729296	VHXSDDGLWSACCZ-NRUUGDAUSA-N	208.301	2.725	30	1	BFEF	
N#C[C@@H]1[C@@H](C#N)[C@H]2CC[C@@H]1[C@@H]1[C@@H]2N1c1ccccc1	105058669	ZBELJUULTIMALZ-MKQGLTGQSA-N	249.317	2.563	30	1	BFEF	
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CCC[C@]2(C)C[C@@H]1O	2356534379	BDXMGDXQTJKGNW-MQLXINIDSA-N	224.344	2.501	30	1	BFEF	
CCC[C@@]1(C)SC(=O)C(C)=C1OC	28123660	NPZXZGRDGLQYFM-SNVBAGLBSA-N	200.303	2.739	30	1	BFEF	
COc1cccc2c3c([nH]c12)C(=O)C(C)=CC3=O	34375559	AAYCCZGYVBTJFN-UHFFFAOYSA-N	241.246	2.502	30	1	BFEF	
C#CC=CC[C@H](O)[C@@H](O)CC=CCCCCC	2356500256	SJGLRUGQQJDJDC-GJZGRUSLSA-N	236.355	2.814	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](O)CC[C@@](C)(O)[C@@H]2C1	15208797	LGKGTMWCBFNQHP-UXXRCYHCSA-N	238.371	2.891	30	1	BFEF	
CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccsc2)n1	26282114	KHWFYDVVMUCKEJ-CHHVJCJISA-N	249.339	2.866	30	1	BFEF	
N/C(CS)=N/CC12CCCC(CCC1)C2	147264671	VZVHGADLJZBWNY-UHFFFAOYSA-N	226.389	2.634	30	1	BFEF	
C=CCOc1cccc2c1C(=O)C=C(C)C2=O	169350636	ZEAPAELPWVKERX-UHFFFAOYSA-N	228.247	2.577	30	1	BFEF	
C=C(C)[C@@H](C)[C@@H]1C(=O)c2ccccc2N(C)C1=O	2356520485	OATHAQXNOYQYDA-ZWNOBZJWSA-N	243.306	2.674	30	1	BFEF	
CCCC=CC=C[C@H]1CC=CC(=O)[C@H]1CO	2356655023	UBYAOVYCJUQGIG-STQMWFEESA-N	220.312	2.653	30	1	BFEF	
COc1ccc(/C=C/C(=O)c2occc2O)cc1	103194566	RIDXPRPIPHYUTK-QPJJXVBHSA-N	244.246	2.890	30	1	BFEF	
N#Cc1ncc(-c2nc3ccc(F)cc3[nH]2)s1	587022470	QZOLYXWZGOLQNX-UHFFFAOYSA-N	244.254	2.697	30	1	BFEF	
C=CCC(C)(C)c1nc2ccc(OC)nc2[nH]1	587954432	UWOKBLUICCJOTL-UHFFFAOYSA-N	231.299	2.820	30	1	BFEF	
CC=CC(=O)O[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C	2356395521	QZSAECVXXTUOMH-BXUZGUMPSA-N	236.311	2.666	30	1	BFEF	
C=C(C)[C@H]1Cc2c(c3c(C)cccc3oc2=O)O1	14682658	VXCKZKCKFMIQKD-GFCCVEGCSA-N	242.274	2.981	30	1	BFEF	biogenic
C=C(C)[C@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1	169398847	BXXSHQYDJWZXPB-OBRUSBNWSA-N	236.355	2.667	30	1	BFEF	
C=C1CC[C@@]2(O)C[C@H]1[C@]2(C)[C@H](O)CC=C(C)C	214751695	ASWZAXPFBDEXHZ-KBUPBQIOSA-N	236.355	2.811	30	1	BFEF	
C=C1[C@@]2(C=C[C@@](C)(O)CC2)C(C)=CC[C@@]1(C)O	238748697	LWILYKOQWHWUQO-RBSFLKMASA-N	234.339	2.731	30	1	BFEF	
C#CCC1(c2nc3cncnc3[nH]2)CCCCC1	586878517	JCJVCJYZIJGKMN-UHFFFAOYSA-N	240.310	2.578	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]1CC[C@]1(C)C[C@@H]3O[C@@]3(C)[C@@H]21	2356785080	RIZDJCPLWWGOHC-MBPROPNBSA-N	234.339	2.805	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@H]2C(=CC(C)(C)[C@@H]2O)C1=O	2356334348	DVMVFVWJQBBCHF-LNSITVRQSA-N	232.323	2.629	30	1	BFEF	
CC1=C(C=C[C@@H](C)O)C(C)(C)CCC1=O	2356436439	LWWWERIIOIAWQK-SECBINFHSA-N	208.301	2.629	30	1	BFEF	
CC1(C)[C@H]2CC[C@@]3(CO3)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]21	2356557245	HCBBFMFEVRXQGI-SYPGZIFDSA-N	236.355	2.599	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@H]([C@@H]3[C@H](C)C[C@@H]4O[C@@]413)C2(C)C	2356684064	LDDQBOJJVLRDTL-JLHFNJNBSA-N	234.339	2.661	30	1	BFEF	
C=CCCC[C@@H](C)[C@H]1CCC(CO)=CC1=O	14492802	YOQGWYGRDOUVJC-DGCLKSJQSA-N	222.328	2.877	30	1	BFEF	biogenic
O=C1C([N+](=O)[O-])=Cc2cccc3cccc1c23	78583110	NYEBMUGPMLUXNV-UHFFFAOYSA-N	225.203	2.654	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CC(=O)[C@@H]12	2356681425	UHGPVULWHVSKDS-UONOGXRCSA-N	246.306	2.730	30	1	BFEF	
C=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1	138132093	FADWFQYYMOXRJB-NRWDQBFYSA-N	234.339	2.875	30	1	BFEF	
C=C(C)c1cc(O)c2c(c1C)[C@@H](C)C[C@H](O)C2=O	238741421	RAUBUBKLIQULJV-UFBFGSQYSA-N	246.306	2.785	30	1	BFEF	
C=CCN1CCC(C#N)(c2ccccc2)CC1	40954470	UOAOOCKNAFDOJC-UHFFFAOYSA-N	226.323	2.730	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CC/C(C)=C\C[C@H]12	257374197	ACDBVOJKXAGTJM-VOPLBLHUSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=C1CC[C@@H]2CC(=O)O[C@@H]2[C@@H]2C(=C)CC[C@H]12	2356480217	UJGMDAQQYTWITM-OXHZDVMGSA-N	218.296	2.851	30	1	BFEF	
CC#CC#CCCCCC=CC(=O)NCC(C)C	2356703753	RYVZYACBVYKUHD-UHFFFAOYSA-N	245.366	2.902	30	1	BFEF	
N#Cc1cccc(-c2ccn(-c3ccccn3)n2)c1	13582316	LQROCYQCXGUXNA-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	in-vivo
COc1ccc(/C=C/C(O)=C/C(C)=O)c(OC)c1	101046789	JMADGRJKUVDQEB-HOGPSILUSA-N	248.278	2.748	30	1	BFEF	
Cc1cc(/C=C/C(=O)/C=C/c2cc(C)on2)no1	103248384	NSTCKOIXZILOMR-GGWOSOGESA-N	244.250	2.575	30	1	BFEF	
N#C[C@H]1[C@@H]2CC[C@@H]([C@H]1C#N)[C@@H]1[C@@H]2N1c1ccccc1	169355433	ZBELJUULTIMALZ-QGIYLASHSA-N	249.317	2.563	30	1	BFEF	
CC(=O)[C@@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C	6381939	AWGDCEGJMILLDP-OQPBUACISA-N	247.338	2.945	30	1	BFEF	
CC(=O)c1sc(N/N=C/c2ccco2)nc1C	8656598	GDNQDFONCRMUQF-WUXMJOGZSA-N	249.295	2.693	30	1	BFEF	
O/N=C/c1ccc(NCc2ccc(F)cc2)cn1	29212813	OYBPFGDTEAHMCW-RQZCQDPDSA-N	245.257	2.641	30	1	BFEF	
O=C(O/N=C/c1ccc(O)cc1)[C@@H]1CC=CCC1	34633618	YIQYOTWKLXMFRP-JXCQQFQQSA-N	245.278	2.626	30	1	BFEF	
C[C@H]1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@H]3[C@@]21C	85867767	SIDZVYUQRUPESE-IYYOCNSZSA-N	230.307	2.693	30	1	BFEF	
C#CC#CCC/C=C/C=C/C(=O)N1CCCCC1	204821310	JGKXLHHRMGZICC-AWGJLQHSSA-N	241.334	2.528	30	1	BFEF	
CC(=O)[C@@H]1O[C@H]1[C@@H]1C(C)=CC[C@H](C)C1(C)C	238780023	FPECDAJIQRWOLQ-BQUFFADESA-N	222.328	2.971	30	1	BFEF	
CC1(C)CC[C@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@H]12	2356655861	NTWAILWJIBFQKE-JBCWJZNQSA-N	234.339	2.711	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H]4[C@@]3(C)C(=O)O[C@]124	2356668586	UUVXQSJMDIZIBV-DTVOMLPHSA-N	232.323	2.930	30	1	BFEF	
C[C@@H]1CC[C@H]2[C@@](C)(CO)C[C@]3(C)C(=O)C=C[C@]123	238775714	NJGZFBDZQNEJEN-BJBXXJATSA-N	234.339	2.566	30	1	BFEF	
CC(NCC(C)C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356709150	QFFGXFNSDYQHQI-GWCFXTLKSA-N	221.344	2.751	30	1	BFEF	
C=C1[C@H]2[C@@H](C[C@@H]3CCC(C)(C)[C@@H]32)C[C@H]1O	2356789355	DDVRHYHRLLWKCP-WJTVCTBASA-N	206.329	2.996	30	1	BFEF	
CC[C@@H](C)C1=CC(=O)[C@@](C)(CC)C(=O)/C1=C\O	13385036	JGBKZRJZYDCGRW-QNBFTXPMSA-N	236.311	2.969	30	1	BFEF	
COc1cccc(NC2=CC(=O)C[C@@H](C)C2)c1	34597948	SIDYEZGEBYUSQI-JTQLQIEISA-N	231.295	2.990	30	1	BFEF	
C#CCN(C)[C@H](C)[C@H](F)c1ccccc1	73000934	LUGLODFDTPSDMS-YPMHNXCESA-N	205.276	2.651	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](O)[C@H]12	2356557885	FRDLPOYYWWRSPZ-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
C/C(NC1CCCCC1)=C1/C=CC(=O)C=C1O	103980870	HMFMLNMGZAQYFF-JLHYYAGUSA-N	233.311	2.764	30	3	BFEF	
C=C1C(=O)OC[C@H]1C/C=C(\C)CC(=O)C=C(C)C	13366311	WSKLYRKBPFVGEJ-HQIZRNBFSA-N	248.322	2.977	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C\CC[C@]1(C)O[C@@H]21	15160615	KTEXNACQROZXEV-WHXVNSBCSA-N	248.322	2.762	30	1	BFEF	
C=C1C2=C(C[C@](C)(CO)C2)C(=O)[C@H](C)C12CC2	2356580084	LBQXFKODLSEJDY-IINYFYTJSA-N	232.323	2.631	30	1	BFEF	
N[C@@H]1C/C(=N\O)c2c(Cl)sc(Cl)c21	102972028	SIPIVNWRXDQSCS-KCRFVPGBSA-N	237.111	2.637	30	1	BFEF	
CC1(C)C=C(C(=O)OC(C)(C)C)C(=O)CC1	1772581872	YJGLBBCKCHWKKV-UHFFFAOYSA-N	224.300	2.644	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H]2C(=C(C)C(=O)C[C@H]2O)C1	2356402249	CJYUTPXYHGLSIV-UHIISALHSA-N	220.312	2.629	30	1	BFEF	
CCCC1=C(C=CC(=O)O)C(=O)C(=C(C)C)O1	2356560100	NPEVDKHQEYSYTP-UHFFFAOYSA-N	236.267	2.575	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@H]2C)C[C@@H]1O	2356669393	ZXYZUHNCINYSJG-KJEVXHAQSA-N	234.339	2.875	30	1	BFEF	
CC[C@@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O	29480237	NYNDTCWPKBQPCE-ZQDZILKHSA-N	234.339	2.853	30	1	BFEF	
CC(=O)C=C[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C	2356544149	FEQPLOLFLKUQNO-MVWJERBFSA-N	210.317	2.565	30	1	BFEF	
CC=CC#CC#CCCCOC(=O)C=CSC	2356580671	UUVKPOSOEMEJHT-UHFFFAOYSA-N	248.347	2.769	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C1)[C@@](O)(C(C)C)CC[C@@]2(C)O	2356760664	CINDRKBXFXDHMX-BARDWOONSA-N	238.371	2.891	30	1	BFEF	
C=C1CC[C@H]2[C@@H](CC2(C)C)C(=O)CC[C@H]1O	3979077	BSFUDCIRZBAPDS-GRYCIOLGSA-N	222.328	2.709	30	3	BFEF	in-man
Cc1cc(C#N)ccc1[C@@H]1CCCc2cncn21	103231356	NHNGXSIFVMMSEN-HNNXBMFYSA-N	237.306	2.989	30	1	BFEF	
CSC(=O)C#CC(C)(C)N(C)c1ccccc1	40848102	FSUYJHAYAWXTRZ-UHFFFAOYSA-N	247.363	2.794	30	1	BFEF	
CCCCCCCC#CC#C[C@H](O)CC(C)=O	44405190	CWRGIPMXILDBMM-HNNXBMFYSA-N	234.339	2.694	30	1	BFEF	
CN(C)CCC[C@@H](C#N)c1ccc(F)cc1	95872462	IIEUBPOOTNVBON-LBPRGKRZSA-N	220.291	2.775	30	1	BFEF	
C=C(CO)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1	139807634	FPGPQYSZUYXEAO-JMSVASOKSA-N	234.339	2.877	30	1	BFEF	
CC1=CC(=O)[C@@]2(C)[C@H]1[C@@H]1CC(C)(C)C[C@H]1[C@H]2O	2356436009	XKOIZSBVTCBENR-WHLPLNIVSA-N	234.339	2.565	30	1	BFEF	
CC#CC#CCCC=CC=CC(=O)NCC(C)C	2356484716	FOAKNWSNLWCNHO-UHFFFAOYSA-N	243.350	2.678	30	1	BFEF	
CC[C@H](O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](CC)O1	5954594	RYMJYHVKZRJHCX-QCMRWSPLSA-N	240.343	2.681	30	1	BFEF	biogenic
CC[C@]1(C)C(=O)C=Cc2c1oc(C)c(C)c2=O	14713164	QMMMQWRPZIJGPT-CQSZACIVSA-N	232.279	2.520	30	1	BFEF	biogenic
C=C(C(=O)OC)[C@H](O)/C=C(\C)CCC=C(C)C	27846508	YANDEWUSSLSRJT-YGNAEDSMSA-N	238.327	2.769	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]23CO[C@](C)(CC[C@@H]2O)[C@H]3C1	238778368	YQDSQEYHQCAHLF-UXXRCYHCSA-N	236.355	2.909	30	1	BFEF	
C=C1CC[C@@H]2[C@@H](C=C(C)CCC1=O)OC(=O)[C@@H]2C	2356418401	HVYUPLNMGNYFAM-MBNYWOFBSA-N	248.322	2.810	30	1	BFEF	
CC1=CC[C@@]2(O1)C(C)=CC(=O)CC2(C)C	13434460	PYBOFDINXIGETR-CYBMUJFWSA-N	206.285	2.995	30	1	BFEF	endogenous,in-man
CC1(C)C[C@H]2[C@H]1CC[C@@]13CC[C@]2(O)CC[C@@H]1O3	85759041	OPBOVQHPUDJQAK-CYHVGBIXSA-N	236.355	2.885	30	1	BFEF	
N#Cc1c2c(c(S)sc1=N)CCCCC2	101726465	AXOKKTWVEPEJJB-UHFFFAOYSA-N	236.365	2.657	30	1	BFEF	
CC#Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587952823	CFXDULPFAZIYRV-UHFFFAOYSA-N	249.195	2.825	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(C(=O)C=CC)=CC[C@@H]12	2356490119	XIDRVJKNRDJWII-LJWDBELGSA-N	246.306	2.586	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H]2C(=O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1	238768634	SNEXDCBPEIQRSH-ZHZXCYKASA-N	236.355	2.955	30	1	BFEF	
C=C(CN(C)C)c1nc2ccc(Cl)cc2[nH]1	587191352	UAIKJLCEDZLQBH-UHFFFAOYSA-N	235.718	2.791	30	1	BFEF	
CCCc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N	587647346	WQJLPRQWNPHXTG-UHFFFAOYSA-N	229.239	2.900	30	1	BFEF	
C=C1CCC=C(C)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O	2356557361	KYCKEGJVFFKZTR-TZMCWYRMSA-N	246.306	2.730	30	1	BFEF	
C[C@]12CC[C@H](O)C[C@]1(/C=N/O)CC=C1CC[C@H]12	27559594	SQBCEZDQJYLDOQ-JGOKCHFKSA-N	235.327	2.724	30	1	BFEF	
C/C=C/C#CC#C/C=C/CC[C@@H](O)CC	238744151	YVEIHDLHFDAKNB-RIUGAHHNSA-N	202.297	2.677	30	1	BFEF	
C[C@@H]1CCC(=O)C2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@@]21C	2356574627	GUEXXPFDDWZAAQ-IRTPTFBHSA-N	232.323	2.773	30	1	BFEF	
C#CC#CCCC=CC=CC(=O)NC[C@@H](C)CC	2356639514	TWRMPJKEQKPLJO-HNNXBMFYSA-N	243.350	2.678	30	1	BFEF	
C=CCc1cccc2nc([C@@H](N)C(C)C)[nH]c12	587258558	GJLZLOUVSTTYAL-LBPRGKRZSA-N	229.327	2.947	30	1	BFEF	
CC(C=CC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)=CC=CC(C)C	2356559395	IOBWQTNMCLPPRK-GUTXKFCHSA-N	248.322	2.989	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)C(=O)C[C@H]12	2356735503	DITQGYNPDBFKPS-MRTXSQPYSA-N	236.355	2.812	30	1	BFEF	
O=C(O)CCC(=O)C=CC=Cc1ccccc1	2356812203	BILYKLVOWSXGCX-UHFFFAOYSA-N	230.263	2.690	30	1	BFEF	
CC1=C2CC[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O	29474588	DCEFUYKVMXITER-UXOAXIEHSA-N	234.339	2.853	30	1	BFEF	
C=C1C(=O)O[C@H](C)[C@@H]1c1ccc(C)cc1	45253473	CAIHXFUMFXDTBZ-ZYHUDNBSSA-N	202.253	2.580	30	1	BFEF	
CCCCCCC[C@@H](O)C[C@H]1CCC(=O)O1	85966559	YVBBRRDESNXXTK-VXGBXAGGSA-N	228.332	2.804	30	1	BFEF	
CCCCCCCCCCC[C@@H](O)[C@@H](N)CO	87530430	JDTJDLPFECSKQJ-UONOGXRCSA-N	245.407	2.588	30	1	BFEF	in-vitro
CCCCCCC=CCCOS(=O)(=O)O	2356709830	WSBCIWCIAPMFLY-UHFFFAOYSA-N	236.333	2.723	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(O)[C@H](C)CC(=O)[C@@H](C)[C@H]2C1	13300755	VSXHIFIYRCPZCR-KDBYPZKRSA-N	236.355	2.955	30	1	BFEF	
CC1=C2[C@@H]3[C@H](CCC3(C)C)[C@H](C)[C@]2(O)CC1=O	14455666	WQXRIIGKUINWOC-FMRSBHEDSA-N	234.339	2.709	30	1	BFEF	biogenic
C=C1[C@H](O)C[C@H](C(C)C)[C@@H]2C=C(C)C[C@H](O)[C@@H]12	14917894	WVEXHRCDUHFKQJ-SEBNEYGDSA-N	236.355	2.523	30	1	BFEF	biogenic
C=C(C)[C@H]1C[C@H]2[C@H](C)CCC(=O)[C@]2(C)[C@H](O)C1	238745021	SIMDYOBAKHHYEQ-CYHVGBIXSA-N	236.355	2.955	30	1	BFEF	
C[C@@H]1CC(=O)C=C2[C@@H]3O[C@@H]3[C@@H]3[C@@H](C3(C)C)[C@]21C	2356726445	VWHKRJDIXZCEGF-XTUKXNQHSA-N	232.323	2.581	30	1	BFEF	
CCNC(=S)N/N=C(\CC)c1ccc(C)cc1	7008241	SEOASWSYPQXDDB-NTCAYCPXSA-N	249.383	2.593	30	1	BFEF	
O=C(C=C(O)c1ccccc1O)c1ccco1	2356872792	ZBJPRRGNXIEFIV-UHFFFAOYSA-N	230.219	2.767	30	1	BFEF	
C=C1CC[C@H]2CC(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12	238759246	UJGMDAQQYTWITM-IMIFBBOLSA-N	218.296	2.851	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2C1=O	2356334378	FLTXABKFGFSQRI-KIGUWFBYSA-N	234.339	2.709	30	1	BFEF	
CC1=C(C)[C@]23C[C@H](O)[C@H](C)[C@@H]2CC[C@]3(C)C1=O	2356376439	SAGBUNSDAOYCRC-BRIGZHOFSA-N	234.339	2.709	30	1	BFEF	
OCCC=CC=CC#Cc1cccs1	2356685771	FAEUHJHDEWOUPO-UHFFFAOYSA-N	204.294	2.594	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2CCC(=O)C=C2C1	33832043	BRMFFEZRHCLFKV-DRCTWCGVSA-N	248.322	2.969	30	1	BFEF	biogenic,in-vitro
C=CC[C@@](C)(N)c1nc2cc(C)cc(F)c2[nH]1	587258120	YXQGCSORLBAYQP-CYBMUJFWSA-N	233.290	2.760	30	1	BFEF	
CC(C)(O)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1	2356782748	KFDQDHUQXSNVFJ-YGRLFVJLSA-N	220.312	2.629	30	1	BFEF	
C=C(C)[C@@H]1CCC(CO)=C2CC(=O)C(C)=C2C1	14454422	BIWBNAFBKLFTGT-LLVKDONJSA-N	232.323	2.941	30	1	BFEF	biogenic,in-vitro
CC1=CC(=O)CC(C)(C)[C@@]12C=CC(=O)CC2	14585406	GLVZMJJTCUYPNA-CQSZACIVSA-N	218.296	2.837	30	1	BFEF	biogenic
CC[C@H](c1ccccc1)[C@H](CS)C(=O)O	26972373	POZMELQZYXUDDD-MNOVXSKESA-N	224.325	2.811	30	1	BFEF	
CC1(C)C[C@@H]2C(=O)C[C@@H]3O[C@]3(C)CC[C@@H]21	2356377833	NETQOOYQUZAJCL-LKAMGYQZSA-N	208.301	2.559	30	1	BFEF	
CC(=O)C=C[C@]12O[C@@]1(C)CCCC2(C)C	2356505304	ZTJZJYUGOJYHCU-QWHCGFSZSA-N	208.301	2.869	30	1	BFEF	
C=C(C)[C@H](C)[C@H]1C(=O)c2ccccc2N(C)C1=O	2356520483	OATHAQXNOYQYDA-GWCFXTLKSA-N	243.306	2.674	30	1	BFEF	
C=C(C)[C@@H]1COc2cc3ccc(=O)oc3cc2O1	2356673321	GSSHRKADTDMYTF-ZDUSSCGKSA-N	244.246	2.509	30	1	BFEF	
N#Cc1sc(Oc2ccccc2)c(C#N)c1N	13556999	VIBSNMQODJMPMI-UHFFFAOYSA-N	241.275	2.866	30	1	BFEF	
C[C@H]1C(=O)C=CC2=Cc3occ(C=O)c3C[C@@]21C	238776765	GXTHEFYKQDZMPF-BJOHPYRUSA-N	242.274	2.813	30	1	BFEF	
N#Cc1c([C@@H]2CCOC2)[nH]c2cc(F)ccc12	587636044	YEFKGWUPYHXNEK-MRVPVSSYSA-N	230.242	2.683	30	1	BFEF	
C=CCC(C)(C)c1nc2cnc(Cl)[nH]c-2n1	587954150	FWQKKKPISDPSSW-UHFFFAOYSA-N	236.706	2.812	30	1	BFEF	
C=C(CO)[C@H]1CC=C2CC[C@@H](O)[C@H](C)[C@@]2(C)C1	1857559567	VDLDBDDHAKELKL-DDHJSBNISA-N	236.355	2.668	30	1	BFEF	
N#Cc1ccc2nc(-c3ccccc3O)[nH]c2c1	1857616227	ZRBALGCCJVUXAC-UHFFFAOYSA-N	235.246	2.807	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@]1(O)C=CC(C)C	2356388633	MBJNJZDFFRCPNJ-AWEZNQCLSA-N	222.328	2.875	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CC[C@H]12	2356389032	DFMMGRNYUNRZMT-LJISPDSOSA-N	236.355	2.668	30	1	BFEF	
c1cc2c3c(cccc3c1)/C(=N/OC[C@@H]1CO1)C2	8576423	APUGRUXGWQEPQQ-ZLUHGAPXSA-N	239.274	2.515	30	1	BFEF	
CO/C(=N\N=C\c1ccccc1)c1ccncc1	17220562	WFZRQYYNAWGLDV-JTFXAZDYSA-N	239.278	2.509	30	1	BFEF	
C[C@H]1CC[C@@H](C(C)(C)O)C[C@@H]2C1=CC(=O)[C@@H]2C	28642958	OXURLMMPMKOJKK-WGBDABJCSA-N	236.355	2.955	30	1	BFEF	
C=C[C@@H]1CC(=O)c2cc(F)ccc2N1C(=O)OC	40393594	WNFIFKYXUDUTNT-SECBINFHSA-N	249.241	2.540	30	1	BFEF	
O=C1CCOc2nc(C#CC3CCCC3)ccc21	66079027	XIWPULFTGOZCOX-UHFFFAOYSA-N	241.290	2.589	30	1	BFEF	
CC1=C2[C@@H](O)[C@@H]3CC[C@@H](C)[C@@]2(CC1=O)C3(C)C	85899874	BOBZQUWDNGGBHD-XGUWZRRLSA-N	234.339	2.709	30	1	BFEF	in-man
CC1=CC(=O)C2=C(C)CC[C@H](C(C)C)[C@H]2[C@@H]1O	140773702	ACBFYIBCRVWZCU-KCPJHIHWSA-N	234.339	2.875	30	1	BFEF	
C=CCOc1cc(F)c(F)cc1[C@@H]1C[C@@H]1CN	653709060	RNMADLUWJVACLJ-RKDXNWHRSA-N	239.265	2.592	30	1	BFEF	
C=C(C)[C@H]1O[C@@H]1c1c(O)ccc2ccc(=O)oc12	26283338	RZYJPQNHTUCBBQ-TZMCWYRMSA-N	244.246	2.515	30	1	BFEF	
C[C@H]1C[C@@H]2[C@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475478	USYWOLRCXBJNMO-NJEAUENSSA-N	234.339	2.709	30	1	BFEF	
O=C(NO)c1ccc(/C=C/c2ccccc2)o1	40980715	USPQQLCGNXDFDP-VOTSOKGWSA-N	229.235	2.569	30	1	BFEF	
C=C1CCC=C(C)C(=O)[C@H](O)[C@@H]2[C@H]1CC2(C)C	2356384729	AXGJIHAKGFPXOX-SGMGOOAPSA-N	234.339	2.875	30	1	BFEF	
CCN(CC)C/C=C/C(=O)c1ccccc1	34778446	CUHSLMWWUZXLDQ-DHZHZOJOSA-N	217.312	2.767	30	1	BFEF	
CC#CC#C/C=C1\CC/C(=C/C(=O)CC)O1	238762049	GZFXDLGKZZJFPF-BLWUOAHFSA-N	214.264	2.570	30	1	BFEF	
CCC/C=C/C=C/[C@@H]1CC=CC(=O)[C@H]1CO	14638558	UBYAOVYCJUQGIG-FILRKKLKSA-N	220.312	2.653	30	1	BFEF	
CC(C)c1ccc(C[C@@H](CS)C(=O)O)cc1	26962331	GIXJHRSQWTWUHP-LBPRGKRZSA-N	238.352	2.983	30	1	BFEF	
Cc1nc(Nc2ccc(C#N)cc2)c2cc[nH]c2n1	27896172	TVPPTSGBUKFKIR-UHFFFAOYSA-N	249.277	2.882	30	1	BFEF	
C#CCN(C)CC(=C)Cc1ccc(F)c(F)c1	299844588	IMQOHHJKSAHJQM-UHFFFAOYSA-N	235.277	2.629	30	1	BFEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@H]2[C@@H](CC1=O)C2(C)C	2356437289	NBURJTWYUXMZMQ-KAUBRYIWSA-N	234.339	2.565	30	1	BFEF	
C=C(C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC	13305516	AQYMPYYJWAIFLS-ZIAGYGMSSA-N	248.278	2.619	30	1	BFEF	biogenic
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(C)=O)CC[C@@H](C)[C@@H]2C1	14417326	LFAYEJZQNPMJBD-BFYSQQLMSA-N	236.355	2.955	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C)=CC[C@@H]12	2356559202	ACDBVOJKXAGTJM-XFMPKHEZSA-N	248.322	2.762	30	1	BFEF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@]2(C)CCC1=O	2356604894	JWSJBZCBSHSUDY-TZMCWYRMSA-N	246.262	2.563	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2C(C)=CO[C@@H]2C1	2356656855	MCBCRNSGLGHFSE-OSRDXIQISA-N	248.322	2.762	30	1	BFEF	
C=CCCCC[C@]1(C)SC(=O)[C@H](C)C1=O	34604801	AMQKFHRFUHNFEZ-SKDRFNHKSA-N	226.341	2.970	30	1	BFEF	
O/N=C(\CNC1CCCCC1)c1ccccc1	72185177	NPZDZZVKNSGBSK-JQIJEIRASA-N	232.327	2.787	30	1	BFEF	
C[C@@H]1C(=O)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	85851677	MSSWKGZMPUXALD-FUTJPDQTSA-N	236.355	2.955	30	1	BFEF	in-man
C=C1C(=O)C[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CC[C@H](O)C3(C)C	238750191	GGIHRTVEXPCZNG-XTYGHYOUSA-N	234.339	2.565	30	1	BFEF	
C=CCc1cccc2nc([C@@H](N)[C@@H](C)F)[nH]c12	587123404	JCVVNOSAMHTYQM-KCJUWKMLSA-N	233.290	2.649	30	1	BFEF	
COc1cccc2nc(C#Cc3ccccc3)[nH]c12	587953342	ICSSWJVGHZTLRU-UHFFFAOYSA-N	248.285	2.971	30	1	BFEF	
CCN(CC)CC(=O)/C=C/c1ccc(C)cc1	1613982	IFGQRLXOLOYOTF-ZHACJKMWSA-N	231.339	2.919	30	1	BFEF	
COC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=CC1=O	85640140	YJDBSTMPUSCVRZ-HNNXBMFYSA-N	246.306	2.587	30	1	BFEF	
N#Cc1ccc2c(c1)CC/C2=C/c1cnc[nH]1	100377613	FFOSLNTUQPRRRB-SDQBBNPISA-N	221.263	2.768	30	1	BFEF	
C=CC(C)(C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587954404	SPQNXLYWIBAKAS-NSHDSACASA-N	244.298	2.750	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](O)[C@@H]2C	2356402998	XCULNVLMRRXDLM-DNVSUFBTSA-N	234.339	2.731	30	1	BFEF	
C=C(C)[C@@H]1C(=O)C=C(C)[C@@]2(O)CC[C@H](C)C[C@@H]12	14444955	HOLIHXDZFDKQLT-LVGORTOPSA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12	238759311	WKKJGHCXVKEJNU-QKGCVVFFSA-N	238.371	2.747	30	1	BFEF	
CC1=C2C[C@@H]3[C@H](C[C@]2(C)CCC1=O)OC(=O)[C@H]3C	2356404569	RFNUCJPJRGWVFX-BOCCBSBMSA-N	248.322	2.644	30	1	BFEF	
C=C1CCC=C(C)C[C@H]2OC(=O)C(=C)[C@@H]2CC1=O	2356557358	KYCKEGJVFFKZTR-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CO	2356723407	IEGKNJVXGXXYJC-LALPHHSUSA-N	236.355	2.957	30	1	BFEF	
CC(C)[C@@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	40392261	SUKFVKQDCCVTGC-WJHGTXIHSA-N	244.294	2.696	30	1	BFEF	
CC(=O)OC1=CCC[C@@H]2CC(C(C)=O)=C[C@]12C	238743148	OATRFOOJZKLEPG-OCCSQVGLSA-N	234.295	2.769	30	1	BFEF	
C[C@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)CC[C@H]12	1857631824	NJMDYVPPJYGZKV-ZMRCNFHJSA-N	234.339	2.709	30	1	BFEF	
CCCCCCC[C@H]1OC(=O)C=C(C)[C@H]1O	2356803487	XDKXBWVRABOZNQ-DGCLKSJQSA-N	226.316	2.580	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1	2356844008	NRPHFDRHUSJRGP-BARDWOONSA-N	236.355	2.811	30	1	BFEF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1=O	95913773	XZKNRQNOZWYUMT-ABHRYQDASA-N	236.355	2.955	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@@H](O)[C@@]3(C)O[C@@]23C1	95914087	FPAJRRSIWPSYOP-QAIIKZMUSA-N	236.355	2.907	30	1	BFEF	biogenic,in-vitro
O=C1/C(=C/c2ccc[nH]2)Oc2ccccc21	141572524	AKEOMSQZQKMING-WQLSENKSSA-N	211.220	2.631	30	1	BFEF	
C=C[C@@H](CCC)OCN1C=CN(C)C1=CN=O	1857579249	ACQLIUULVWVTAM-NSHDSACASA-N	237.303	2.599	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(CO)C(=C(C)CC[C@H]2O)C1	2356571092	IMAPJGYQXHREBA-YUELXQCFSA-N	236.355	2.813	30	1	BFEF	
CCOc1ncc(C#Cc2ccc(C)cc2)cn1	40974220	IWZLRSYDCIFFIK-UHFFFAOYSA-N	238.290	2.584	30	1	BFEF	
N#Cc1c(C2CC2)[nH]c2c(C(=O)O)cccc12	587639045	ZHZXCJHHYZKLBY-UHFFFAOYSA-N	226.235	2.615	30	1	BFEF	
CCCCCCCC=C[C@@H]1C[C@@H](O)CC(=O)O1	2356320067	CVYZIUWPNHGVMP-CHWSQXEVSA-N	240.343	2.970	30	1	BFEF	
Cc1coc2c1CC[C@]1(C)O[C@@H]1C[C@@H]1O[C@@]1(C)C2	2356524613	LUEPGBCIUHFPLO-QPSCCSFWSA-N	248.322	2.782	30	1	BFEF	
C#CC#CCCCC=CCC(=O)NCC(C)C	2356560844	HMMVFLXBFHKMMH-UHFFFAOYSA-N	231.339	2.512	30	1	BFEF	
CCC#CCOc1cccc2ccc(N)nc12	28387553	CJLKBEZZLWVICW-UHFFFAOYSA-N	226.279	2.609	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(C)CC[C@@H]12	29134642	GEKKXBNQQCFXAH-CESRKTHKSA-N	248.322	2.762	30	1	BFEF	
[N-]=[N+]=NC1=C(Cl)C(=O)c2ccccc2C1=O	84635980	JFINCGOPNUYEGU-UHFFFAOYSA-N	233.614	2.826	30	1	BFEF	
C=C[C@H](CCC)OCN1C=CN(C)/C1=C/N=O	135881391	ACQLIUULVWVTAM-ZGSOTFDTSA-N	237.303	2.599	30	1	BFEF	
CCNc1nc(C)c(C#N)c2ccccc12	653723626	SCDCOPZPIUMOHS-UHFFFAOYSA-N	211.268	2.847	30	1	BFEF	
CC=CCCCCC1=C(C)C(=O)[C@H]2CCN[C@H]2O1	2356412033	GANAFKWGNFNFRF-DOMZBBRYSA-N	249.354	2.932	30	1	BFEF	
C=C1c2c(O)cncc2[C@H](O)[C@@H]2CC(C)(C)C[C@H]12	2356494303	ZBFRHZVDYBNICL-GPCCPHFNSA-N	245.322	2.900	30	1	BFEF	
C#CC[C@@](O)(c1ccccc1)c1ccco1	2356283863	DZTZJTITTXXMIU-CQSZACIVSA-N	212.248	2.539	30	1	BFEF	
C[C@H]1C(=O)C=CC2=Cc3occ(C=O)c3C[C@]21C	2356415299	GXTHEFYKQDZMPF-VFZGTOFNSA-N	242.274	2.813	30	1	BFEF	
C#CC=CC[C@H](O)[C@@H](O)CC=CCC=CCC	2356549677	IAEFGPNTEIJHNJ-GJZGRUSLSA-N	234.339	2.590	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@](C)(O)[C@@H]2C1	2356661973	WTZIEQHAEMEBAZ-ZQNQSHIBSA-N	238.371	2.891	30	1	BFEF	
CC(NCC(C)C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356709152	QFFGXFNSDYQHQI-MFKMUULPSA-N	221.344	2.751	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)[C@@H](O)CC(=C)[C@H]2C1	2356825631	HTGDCVIGXYGRRV-UXXRCYHCSA-N	236.355	2.667	30	1	BFEF	
C=CCOc1ccc(/C(CC)=N\O)c(OC)c1	13153998	LPLIFBCMDOJGDR-OWBHPGMISA-N	235.283	2.848	30	1	BFEF	
Cc1nn(-c2ccc(Cl)cc2)cc1C#N	96938394	SQUZQGLQFOQBJF-UHFFFAOYSA-N	217.659	2.706	30	1	BFEF	
C=C[C@H](CCC)OCN1C=CN(C)C1=CN=O	1857579248	ACQLIUULVWVTAM-LLVKDONJSA-N	237.303	2.599	30	1	BFEF	
O=C1C=CN2c3ccc(Cl)cc3CC[C@H]2C1	22623	MIDWATCAIIMLGJ-NSHDSACASA-N	233.698	2.948	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)CC[C@H]12	4983288	NLZBDTSRJVCTCF-CUOATXAZSA-N	248.322	2.810	30	1	BFEF	biogenic
C=CCN1CC[C@H]2c3cc(O)ccc3C[C@@H]1[C@@H]2C	27555679	ZOJJMIHMCCDEFD-DJSGYFEHSA-N	243.350	2.928	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@H]2C[C@@H](O)C[C@@H](C)[C@]2(C)C1	100778633	MZPGODIAQREELD-KDBYPZKRSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
Cn1c(C#N)ccc1-c1c(F)cc(O)cc1F	1772648789	QRFRTIUIJGMYDE-UHFFFAOYSA-N	234.205	2.548	30	1	BFEF	
O=C(C=Cc1ccccc1O)c1ccc(O)cc1	2356575509	PYXFBLHBGUOXFY-UHFFFAOYSA-N	240.258	2.994	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC/C(=C(\C)CO)C[C@H]12	238775764	WOUWIAPWHCZUBH-VWJJBOTDSA-N	236.355	2.813	30	1	BFEF	
C=C(C(=O)O)[C@@H](O)c1ccc(Cl)cc1Cl	1772584529	RYIQFDIDSPVZDW-SECBINFHSA-N	247.077	2.668	30	1	BFEF	
C=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2[C@@H]1O	1857593407	LPRAPEFORKRHJG-MYPMTAMASA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H]2C(=C(C)C(=O)C[C@@H]2O)C1	2356402248	CJYUTPXYHGLSIV-SUNKGSAMSA-N	220.312	2.629	30	1	BFEF	
C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@H]21	13826494	VRRJFCMGNMFNOE-UONOGXRCSA-N	243.350	2.985	30	1	BFEF	
OCC#Cc1ccc(C#Cc2cccs2)s1	14766073	GQBUWQOWTKQYMF-UHFFFAOYSA-N	244.340	2.553	30	1	BFEF	biogenic
C=C1C(=O)O[C@H](C)C[C@H]1c1ccc(OC)cc1	45259422	VAIJGSKOZOHYQQ-NOZJJQNGSA-N	232.279	2.670	30	1	BFEF	
O/N=C(\NC1CCCCC1)c1ccccc1F	72181812	WXSGAMGOEOTDKG-UHFFFAOYSA-N	236.290	2.884	30	1	BFEF	
C=CCOc1cc(F)c(F)cc1[C@@H]1C[C@H]1CN	653709058	RNMADLUWJVACLJ-DTWKUNHWSA-N	239.265	2.592	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(C)=CC[C@H]12	2356738541	TXXSOUFHWOHCLV-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
O=C1C=CC(O)(c2ccc3ccccc3c2)C=C1	6584485	FEMIGINZASPGHE-UHFFFAOYSA-N	236.270	2.723	30	1	BFEF	
C[C@]1(CO)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@H]2C=O	2356330539	LKZRUFUJHRFLEY-ARSDKDGVSA-N	236.355	2.646	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@@H]2CC(C)(C)C[C@H]2C1=O	2356334380	FLTXABKFGFSQRI-UYUMYWFVSA-N	234.339	2.709	30	1	BFEF	
C=C(C)[C@@H]1CC=C(C)[C@H](O)[C@H](O)C=C(C)CC1	2356573195	CNJFKLRIMOBKBS-ZNMIVQPWSA-N	236.355	2.977	30	1	BFEF	
CC1(C)C=C2C(=O)C(CO)=C3CC[C@]3(C)[C@@H]2C1	14507454	ZLGGVPMOVRRRMZ-DOMZBBRYSA-N	232.323	2.631	30	1	BFEF	biogenic
Cc1coc2c1C[C@@H]1O[C@@]1(C)CC[C@@H]1O[C@@]1(C)C2	100780872	FNQFNSGVMLMZNV-AJNGGQMLSA-N	248.322	2.782	30	1	BFEF	endogenous,in-man
C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	169360042	USYWOLRCXBJNMO-WMESBKTJSA-N	234.339	2.709	30	1	BFEF	
C=C1[C@@]2(C=C[C@](C)(O)CC2)C(C)=CC[C@@]1(C)O	14693195	LWILYKOQWHWUQO-RRFJBIMHSA-N	234.339	2.731	30	1	BFEF	biogenic
C[C@@H](CC1CCCCC1)OC(=O)NCC#N	28469908	NYTKREBGCURGLG-JTQLQIEISA-N	224.304	2.595	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H]([C@@H](O)C(C)C)[C@H]12	40872766	OZBVMKPZPKMEGY-CAEXGNQWSA-N	238.371	2.747	30	1	BFEF	biogenic,in-vitro
CC(=O)/C=C/C1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C	40872885	OJOBWKNNIJPJRN-YAABJSLXSA-N	248.322	2.666	30	1	BFEF	
C=C1[C@@H]2CC[C@]13[C@H](C)C(=O)[C@@H](O)[C@@H](C)[C@]3(C)C2	40981228	QDTSSRCDTBHKAG-PWDJSDCWSA-N	234.339	2.565	30	1	BFEF	
N#Cc1ccc2[nH]cc(CC[C@@H]3CCCN3)c2c1	45358463	FJVSFQXAHAIMBQ-ZDUSSCGKSA-N	239.322	2.724	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(C(=O)O)cc2[nH]1	587954304	OFJLAVQSLJRGSF-UHFFFAOYSA-N	230.267	2.725	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)C[C@H](O)[C@H]12	2356288248	ZDTSAKHTRJQQTI-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
Cc1nc(C#Cc2cccc(F)c2)co1	13681002	ROMYZYIIOINCPT-UHFFFAOYSA-N	201.200	2.522	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC(=O)C(=C)[C@@H]2C1	34081918	TVWICRWVMLENMA-AYRXBEOTSA-N	234.339	2.875	30	1	BFEF	
CC(=O)C1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)C1	35050019	SUWIUWGENXLECJ-AQNFWKISSA-N	236.355	2.955	30	1	BFEF	
C[C@@H](O)C1=C[C@]2(C)[C@H](C)CCC[C@@H]2CC1=O	85884090	YAQFZWZUAZKHAL-ZHSDAYTOSA-N	222.328	2.709	30	1	BFEF	in-man
C/C=C/C#CC#C/C=C/COC(=O)CC(C)C	164837038	FPIBENZMUTVCEK-PMXBNEBOSA-N	230.307	2.715	30	1	BFEF	
O[C@H](c1ccccc1)[C@H]1O[C@H]1c1ccccc1	196385869	XBZLYTRSFIMWRB-QLFBSQMISA-N	226.275	2.860	30	1	BFEF	
C=C(CO)c1cc2cc(C(C)=O)ccc2o1	196512997	CSGUCXCHVIWODE-UHFFFAOYSA-N	216.236	2.641	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=C[C@H](O)C(=C)[C@@H]2C1	238748804	OLROVKXKIOIJDQ-OSFYFWSMSA-N	248.322	2.537	30	1	BFEF	
CCCC=CC=C[C@@H]1CC=CC(=O)[C@H]1CO	2356655021	UBYAOVYCJUQGIG-OLZOCXBDSA-N	220.312	2.653	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C(=O)CC[C@H](C)[C@@H]2C1	14452639	SIMDYOBAKHHYEQ-YLXLXVFQSA-N	236.355	2.955	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)C1	14619299	CPDBOUQRDMUUIN-ISOBSLSZSA-N	248.322	2.969	30	1	BFEF	biogenic
CC(/C=C/c1ccccc1)=N\O[C@H](C)C(=O)O	49784620	MWFYPULJBIWLBS-OCWJXAMLSA-N	233.267	2.565	30	1	BFEF	
C=C(C)[C@H]1CC(=O)[C@H](C)[C@H]2CCC[C@@H](C)[C@]12O	238789848	HTUABYQCHWMMCE-FTQJZPFOSA-N	236.355	2.955	30	1	BFEF	
Cc1cccc2nc(-c3cnc(C#N)s3)[nH]c12	587021835	LPEMBYFCDJPODG-UHFFFAOYSA-N	240.291	2.867	30	1	BFEF	
Cc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1	61924449	NIGABFQDIFUGLI-UHFFFAOYSA-N	228.291	2.947	30	3	BFEF	
C(#Cc1ccccc1)CCN1CCCCC1	13838073	PBQQXALDAWSWMT-UHFFFAOYSA-N	213.324	2.914	30	1	BFEF	
C/C(=C\c1ccc2ccccc2c1)C(=O)NO	28109710	NPYWWIHEHONKOF-CSKARUKUSA-N	227.263	2.749	30	1	BFEF	in-vivo
CCC[C@@H]1Oc2c(Cl)cccc2N(O)C1=O	33494420	HHXMHPDCNKKZJA-VIFPVBQESA-N	241.674	2.623	30	1	BFEF	
CC/C(=N\NC(N)=S)[C@@H](C)CC=C(C)C	139433365	OEEZKBBYSDCNON-CVZWZAMJSA-N	227.377	2.578	30	1	BFEF	biogenic
CNc1oc(-c2ccc3cc[nH]c3c2)nc1C#N	169345940	GMKAOKWBDGTUMB-UHFFFAOYSA-N	238.250	2.736	30	1	BFEF	
C=C1OC(=O)C(=CCCCCCCC)[C@@H]1O	2356585182	GTRPOAYDIMUHJJ-GFCCVEGCSA-N	224.300	2.705	30	1	BFEF	
C=C(C)[C@H]1CCC(C)=CC[C@@H](O)C(=C)[C@@H](O)C1	2356574047	LEEGKLLLSOAIHN-ZNMIVQPWSA-N	236.355	2.977	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@]2(C)[C@@H](O)CCC3(C)C	102945324	OHOHYEGETNXOJK-GGAZOKNXSA-N	234.339	2.565	30	1	BFEF	
C/C=C/C(C)=N\NC1=NCCc2ccccc21	169326608	FLYTWYHTQOLZFV-KCFSPJGKSA-N	227.311	2.531	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C)C[C@H]4C[C@@]3(C)CC[C@H]12	238752855	TVQQAFUTFFHGNO-JVHLPBCQSA-N	232.323	2.930	30	1	BFEF	
C=C1[C@](C)(O)CC[C@]1(C)c1ccc(CO)cc1	2356793694	HLLKGJHOQVIMKU-LSDHHAIUSA-N	232.323	2.538	30	1	BFEF	
CCCCC[C@@H]1C(=O)C=C[C@H]1CC(=O)OC	40379461	PIVSLSVPWXCWFO-QWRGUYRKSA-N	224.300	2.501	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)C[C@H]2CC(=O)C(C)=C21	2356585186	GVZVJLJVUHAXOH-UWJYBYFXSA-N	248.322	2.969	30	1	BFEF	
C/N=C(/Cc1ccc2cc(OC)ccc2c1)NC	29416382	AFRHNYVSPUXHLX-UHFFFAOYSA-N	242.322	2.639	30	1	BFEF	
CC1(C)CCC[C@]2(C)[C@H]3C(=O)C=C(CO)[C@@H]2[C@H]31	85877951	BFNGTZNOKUNUCP-COMQUAJESA-N	234.339	2.566	30	1	BFEF	
O=C1C=CC(=O)c2c(OC3CCCC3)cccc21	299838226	MLNIWSKZPKTBPD-UHFFFAOYSA-N	242.274	2.943	30	1	BFEF	
Cc1ccc(/[N+]([O-])=C/c2ccncc2)cc1C	653794513	OVERZXQFPQGRAR-YBEGLDIGSA-N	226.279	2.959	30	1	BFEF	
C[C@@H]1CC=C[C@]2(C)[C@]1(C)CC[C@@]21C(=O)O[C@H]2O[C@@H]21	2356607355	HJDDZDXAKURJLF-VDYPAOQASA-N	248.322	2.657	30	1	BFEF	
C[C@H]1C(=O)C=CN2c3ccccc3CC[C@@H]12	3950300	FBWAJLPTZNQDAJ-PWSUYJOCSA-N	213.280	2.540	30	1	BFEF	
Cc1ccc(/C=N/c2nnc(S)s2)cc1	1857640403	HCAAXCCUCKTUQQ-IZZDOVSWSA-N	235.337	2.886	30	1	BFEF	
CC1=CC(=O)[C@@]23[C@H](C)CC[C@@H]([C@H]2C1=O)C3(C)C	2356805234	VGJDQVBFLGEINM-YOLKCXPHSA-N	232.323	2.773	30	1	BFEF	
COc1cc2c(cc1C(C)=O)C(=O)C(=C(C)C)O2	197152330	KNXZOFBAPOFQHC-UHFFFAOYSA-N	246.262	2.767	30	1	BFEF	
C#CC=CC[C@@H](O)[C@@H](O)CC=CCCCCC	2356500255	SJGLRUGQQJDJDC-CABCVRRESA-N	236.355	2.814	30	1	BFEF	
Cc1ccc2c(c1)CCC1=CC(=O)CCN12	22618	JZEHDLKGTVQWAJ-UHFFFAOYSA-N	213.280	2.604	30	1	BFEF	
O=C(Oc1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	1762182	GBQMNXWHCORGMC-ZIAGYGMSSA-N	240.258	2.732	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C2=CC(=O)CC[C@H]21	14492750	HKMVZPUXSBBANG-CDMKHQONSA-N	222.328	2.709	30	1	BFEF	biogenic
Cc1c(O)oc2c1C[C@H]1[C@H](C)C=CC(=O)[C@]1(C)C2	15163576	SDAORLHFUFLZAZ-OTDPEBBPSA-N	246.306	2.790	30	1	BFEF	
COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1C	72179178	QNRKTRKCMAQCAK-SBIWHPGTSA-N	248.278	2.505	30	1	BFEF	in-vitro
Cc1ccccc1/N=C(\N)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100653287	GBOCJNIKJDWPIB-YRGRVCCFSA-N	243.354	2.719	30	1	BFEF	
C/C=C\C#Cc1ccc(CCC(=O)O)c(F)c1	653722893	PGTJSAIUYORJJG-IHWYPQMZSA-N	232.254	2.771	30	1	BFEF	
CCCCC[C@H]1C(=O)C=C[C@H]1CC(=O)OC	101525726	PIVSLSVPWXCWFO-WDEREUQCSA-N	224.300	2.501	30	1	BFEF	
Cn1c(C#N)ccc1-c1cc(F)c(O)cc1F	1772606454	HMMSNHMTDUMEDQ-UHFFFAOYSA-N	234.205	2.548	30	1	BFEF	
C=C1C[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CO	2356784920	QQWGIEIZUTVCBB-PEBLQZBPSA-N	222.328	2.519	30	1	BFEF	
CC1(C)C[C@@H]2C[C@]2(C)C2=C1C(=O)[C@@](C)(O)CC2	14487290	QDNBEGKPBFOPJU-NKZPBKNFSA-N	234.339	2.853	30	1	BFEF	biogenic
CCN1C=Nc2ccc3nc(C#N)sc3c2C1	49938320	IGSLQECBWDBSCA-UHFFFAOYSA-N	242.307	2.663	30	1	BFEF	
CC=CC#CC#CC=CCOC(=O)C=C(C)C	2356600533	OXMXWBHUENSAIH-UHFFFAOYSA-N	228.291	2.635	30	1	BFEF	
O=C(/C=C/c1ccccn1)c1nc2ccccc2[nH]1	214335685	KLRYSKMQNHKBRZ-CMDGGOBGSA-N	249.273	2.854	30	1	BFEF	
N#Cc1cc(Cl)c2[nH]c(C3=COCC3)nc2c1	586912625	IZBNWIGLEGIVOL-UHFFFAOYSA-N	245.669	2.849	30	1	BFEF	
Cc1c(F)ccc2c1[C@H](C1(C#N)CC1)NCC2	962087215	DAVPKNJYUQUWCE-CYBMUJFWSA-N	230.286	2.625	30	1	BFEF	
CC1=CCC[C@]2(C)O[C@@H]2CC2=C(C)C(=O)O[C@H]2C1	2356558250	REFDVDWXWAWAOK-GUTXKFCHSA-N	248.322	2.906	30	1	BFEF	
CN1CCCC[C@@H]1/C=C1/CCCCC1=O	13554134	DEYDTFXUHYVURR-NLYDNYMLSA-N	207.317	2.540	30	1	BFEF	
O=C1C=CC(=O)C1=Cc1ccc2ccccc2c1	72124633	XECGLLXCIUPDFN-UHFFFAOYSA-N	234.254	2.931	30	1	BFEF	
CCO/N=C/CC(=O)c1ccc(CC)cc1	101521201	GNLFJQXLQXYQRB-GXDHUFHOSA-N	219.284	2.844	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2[C@@]3(C)C[C@H]3[C@H]3C[C@@]12C3(C)C	2356471299	OEBQIJYZRYBJPY-CLMGUBIUSA-N	218.340	2.996	30	1	BFEF	
C=C1[C@H]2C[C@](O)(C(=C)C)CC[C@@]2(C)CC[C@H]1O	2356604820	HMYKTCAHZPOVHL-TUVASFSCSA-N	236.355	2.811	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C=CC(=C)[C@H]12	15264777	WDYVHMKJEFMFGL-BFHYXJOUSA-N	228.291	2.937	30	1	BFEF	biogenic
N#C[C@H](Cc1cccc(O)c1)c1cccc(O)c1	27428767	QEWOMWBVYXEBCD-ZDUSSCGKSA-N	239.274	2.948	30	1	BFEF	
CO/N=C1/C=C(C#Cc2nccs2)CCC1	58583661	IBFWHZRPCYJYIB-SDNWHVSQSA-N	232.308	2.607	30	1	BFEF	
CCCCCCCCC(=O)CC(=O)O	102184289	RYAXOIRSQGWHQD-UHFFFAOYSA-N	200.278	2.781	30	1	BFEF	
C=C/C(C)=C\[C@@]1(C)SC(=O)C(C(C)=O)=C1O	103558176	UBMUOEDBRIIXFH-ZHRWSRJISA-N	238.308	2.552	30	1	BFEF	in-vitro
C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C	238762133	XNIBIEVBMJDRPE-AYRXBEOTSA-N	234.339	2.875	30	1	BFEF	
C=CCOc1ccc(F)c(F)c1[C@H]1C[C@H]1CN	653713012	HBRLAZINEYPQJG-IUCAKERBSA-N	239.265	2.592	30	1	BFEF	
CC1=C(O)C[C@H](Cc2ccccc2)C1=O	653847490	GWGQROXXNKCSLW-NSHDSACASA-N	202.253	2.650	30	1	BFEF	
Cc1cc(O)c(C2=CC(=O)CC2(C)C)cc1O	2356327679	GTBHBFNWPIAUKN-UHFFFAOYSA-N	232.279	2.789	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@@H](C)[C@@H]2C1	2356656346	SKDBHCPGDDTMPO-DVLUHMITSA-N	238.371	2.748	30	1	BFEF	
C=CC(C)=CCC[C@]1(C)O[C@H]1[C@@H]1OC(C)=CC1=O	2356671899	OZGRROGVFLECIW-ILXRZTDVSA-N	248.322	2.928	30	1	BFEF	
C=C(C(=O)O)[C@@H]1C[C@@H](CCCCCC)OC1=O	2356711712	RHVCCGGUZCFSLF-MNOVXSKESA-N	240.299	2.529	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C\CC[C@]1(C)O[C@H]21	14952483	KTEXNACQROZXEV-YJIKTSGISA-N	248.322	2.762	30	1	BFEF	
Cc1ccccc1C(O)=C1C(=O)CCCC1=O	101261703	HITZJWHONAXXPD-UHFFFAOYSA-N	230.263	2.586	30	1	BFEF	
O=C(/C=C/c1ccc(O)cc1O)c1ccco1	169699077	RSFHWDSEGUCJOP-GQCTYLIASA-N	230.219	2.587	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]23CO[C@@](C)(CC[C@@H]2O)[C@@H]3C1	15160024	YQDSQEYHQCAHLF-QTVXIADOSA-N	236.355	2.909	30	1	BFEF	biogenic
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\C[C@H]12	15160613	ACDBVOJKXAGTJM-CKFJYUSTSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C=CC(=O)c1ccc(NC(=O)CCC)cc1	28863319	VZOOAXQUMUTSLY-UHFFFAOYSA-N	217.268	2.794	30	1	BFEF	
CC1(C)CCC[C@@]2(C)[C@@H]3O[C@]3(C)C(=O)[C@H]12	2356707147	ZXSSUMLXDZDERL-MWKLQFHZSA-N	208.301	2.559	30	1	BFEF	
C[C@@]1(O)CCCc2c1[nH]c1ccc(C#N)cc21	64573137	IICQMRDIWOGNKM-CQSZACIVSA-N	226.279	2.583	30	1	BFEF	
N#Cc1cccc([C@H](C#N)c2ccc(F)cc2)n1	95872404	PNVVRWZRFGBBCB-CYBMUJFWSA-N	237.237	2.748	30	1	BFEF	
C=C1CC[C@@H](C(=C)C)C[C@@H](O)C(=C)CC[C@H]1O	1659510	LFGFKWGAGHTKPW-RBSFLKMASA-N	236.355	2.977	30	1	BFEF	
CN1CCC(/C=C2\Cc3ccccc3C2=O)CC1	13449567	KABALLAVIAZSJI-GXDHUFHOSA-N	241.334	2.694	30	1	BFEF	
C[C@H](O)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O	14493255	YAQFZWZUAZKHAL-KZWBYHQPSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C/C=C(\C)CC[C@@H]12	106901337	XQVSREKNQZKAKU-QUNOJYCZSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@]1(O)CC(C)(C)C[C@@H]2[C@@H](CO)CC[C@@H]21	2356719987	NCDABFRVOGLXAB-GUIRCDHDSA-N	238.371	2.748	30	1	BFEF	
C/C(=N/N=C(/C)c1ccc[nH]1)c1ccc[nH]1	6292638	KZIPEPPNYIYQDH-VULZFCBJSA-N	214.272	2.576	30	1	BFEF	
C=C(C(=O)O)[C@H]1C=C2C(C)=CC(=O)C2=C(C)CC1	238782592	QHCNBTQIFAKETM-LLVKDONJSA-N	244.290	2.809	30	1	BFEF	
N#Cc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1	95576762	QAPQNAMRJWTPBW-CHWSQXEVSA-N	226.279	2.851	30	1	BFEF	
CC#CC#C/C=C1/CC/C(=C\C(=O)CC)O1	28541020	GZFXDLGKZZJFPF-SRYWFLEBSA-N	214.264	2.570	30	1	BFEF	
CCC(C)(C)N/C(=N\c1ccccc1)NC#N	33855196	CTIWEVBJBPCNSD-UHFFFAOYSA-N	230.315	2.523	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(CO)C=CC(=O)[C@@H](C)[C@H]2C1	40864205	YTUPFINPNGTNSF-KYEXWDHISA-N	234.339	2.733	30	1	BFEF	
O=[N+]([O-])c1ccc(/C=N/Cc2cccnc2)cc1	103287698	ZARQLSXLAYXRTQ-OVCLIPMQSA-N	241.250	2.609	30	1	BFEF	
CC[C@@H](O)/C=C/C=C/C#Cc1cccs1	139156595	CMHULBAPTPMGOV-CZEJMOPWSA-N	218.321	2.983	30	1	BFEF	
C[C@@H]1CC=C[C@]2(C)[C@]3(CC[C@]12C)C(=O)O[C@@H]1O[C@@H]13	141237936	HJDDZDXAKURJLF-FWRNSZFQSA-N	248.322	2.657	30	1	BFEF	
C=C1CCC[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@H]12	238782884	WCAXUHZTOKKFKQ-UKTARXLSSA-N	238.371	2.891	30	1	BFEF	
Cc1coc2c1CC[C@]1(C)O[C@@H]1C[C@H]1O[C@@]1(C)C2	2356524612	LUEPGBCIUHFPLO-KBXIAJHMSA-N	248.322	2.782	30	1	BFEF	
O=C(O)c1ccccc1N=CNc1ccco1	2356693134	YZTQMQUKSUDECW-UHFFFAOYSA-N	230.223	2.750	30	1	BFEF	
C[C@@H]1CC(=O)C=C2[C@@H]3O[C@@H]3[C@@H]3[C@@H](C3(C)C)[C@@]21C	2356726442	VWHKRJDIXZCEGF-GJDLLLSMSA-N	232.323	2.581	30	1	BFEF	
CC1=C/C(=C\C(C)C)C(=O)[C@](C)(O)C12CC2	25981571	GQAAIMZSKLOWIV-HJTPGIPUSA-N	220.312	2.629	30	1	BFEF	
C=C(C)[C@H](C)N(O)c1ccc(Cl)cn1	73196850	KBTFYNYJMBYLHT-QMMMGPOBSA-N	212.680	2.895	30	1	BFEF	
C=CCCCC[C@@]1(C)SC(=O)[C@@H](C)C1=O	169719284	AMQKFHRFUHNFEZ-JOYOIKCWSA-N	226.341	2.970	30	1	BFEF	
C=C1CC[C@H](C(C)C)C2=C1CC[C@@](C)(O)[C@H]2O	2356397225	JNVKWYZQCUGBOL-BYCMXARLSA-N	236.355	2.811	30	1	BFEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C[C@@H](C)C(=O)C[C@@H]12	2356432660	IEVRRNVEPZMZKC-XQHKEYJVSA-N	236.355	2.955	30	1	BFEF	
C/C(NN1[C@H](C)CCC[C@H]1C)=C1/C=CC=CC1=O	103980229	UCICAAKDJCZLFM-PPKRYTBKSA-N	246.354	2.723	30	3	BFEF	
C[C@@]12CCCO[C@@]13C=CC(=O)C=C3CCC2	203763957	ZSHYNPBQBFOCAY-ZIAGYGMSSA-N	218.296	2.791	30	3	BFEF	
C[S@@](=O)CCCCCCCCC#N	14589127	XGRYRNQISNOEGY-ZDUSSCGKSA-N	201.335	2.619	30	1	BFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\C[C@@H]12	15160610	ACDBVOJKXAGTJM-QQQZQSCMSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
C/C1=C\CCC2=C[C@@H](OC2=O)C(C)(C)/C=C/C1=O	34187531	CAHQQYHQUHYOGU-XPXANVHNSA-N	246.306	2.730	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C)C[C@@H](O)[C@@H]2C(C)C	85874204	ADNFCKCPNFGLCH-RJZRQDKASA-N	236.355	2.955	30	1	BFEF	in-man
C=C(C)[C@H]1C[C@@]23[C@@H](O1)O[C@]2(C)C=CC(=O)C3(C)C	85996003	DWTWJCANIKYQOF-BQPHKTIFSA-N	248.322	2.618	30	1	BFEF	
C=C1C[C@@]2(O)CC[C@@H](C)[C@@H]2CC(C)(C)C[C@H]1O	140208496	BCGDVSXIEJEXAS-ZRQNBYAXSA-N	238.371	2.891	30	1	BFEF	
C=C1CC[C@H](C)[C@]2(C)O[C@@H]2[C@@H]2[C@@H]1CC[C@@]2(C)O	2356481444	QFGXCNRVHXSGDF-QAIIKZMUSA-N	236.355	2.907	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@H](C)[C@H]2C1	2356656350	SKDBHCPGDDTMPO-URWOTSEESA-N	238.371	2.748	30	1	BFEF	
C=CCC[C@H]1OC(=O)c2c(OC)cccc21	2356850037	PZUFYUXNVZQDTO-SNVBAGLBSA-N	218.252	2.873	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(/C=C/C(=O)O)ccc2O1	13462704	DORZBSAPGTWEGQ-BPJJOFIESA-N	230.263	2.664	30	1	BFEF	
CC(C)=CC(=O)C[C@](C)(O)c1ccc(C=O)cc1	14496350	UKIMSVPFEDFFBS-HNNXBMFYSA-N	246.306	2.632	30	1	BFEF	biogenic
CC1=C2[C@H](O)[C@@H]3CC[C@@H](C)[C@@]2(CC1=O)C3(C)C	14718508	BOBZQUWDNGGBHD-FMBSFYNOSA-N	234.339	2.709	30	1	BFEF	endogenous,in-man
C=C1[C@H](O)CC[C@]2(C)CC[C@](O)(C(=C)C)C[C@@H]12	2356604818	HMYKTCAHZPOVHL-GBJTYRQASA-N	236.355	2.811	30	1	BFEF	
CCCCC#CC(=O)c1ccc(C=CC(=O)O)o1	2356691674	RZGRQFVNPYQSLD-UHFFFAOYSA-N	246.262	2.754	30	1	BFEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC=C[C@@H](C)CC[C@H]12	2356702446	DIGMUZBWXIDLLH-VEPFAGFCSA-N	248.322	2.618	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O	2356549051	PHSSFOKFPYJENE-VYDRJRHOSA-N	236.355	2.667	30	1	BFEF	
C=C(C)CSc1nc2ncccc2[nH]1	6785902	YWPUXENWIUUWCM-UHFFFAOYSA-N	205.286	2.626	30	3	BFEF	
CC(=O)N(C)c1ccc(/N=C/c2ccc[nH]2)cc1	225412	YGPGPBKGOJDGCB-MHWRWJLKSA-N	241.294	2.748	30	1	BFEF	
O=C1CCCC(O)=C1Cc1ccccc1[N+](=O)[O-]	13473752	UWSJWNJASAZPSV-UHFFFAOYSA-N	247.250	2.702	30	1	BFEF	
CC1(C)CCC[C@@]2(C)OC1=CC(=O)CC[C@@H]2O	14594166	DWVHINUKWZZGNV-SMDDNHRTSA-N	238.327	2.580	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1	32302202	CPDBOUQRDMUUIN-ZVWUFJHRSA-N	248.322	2.969	30	1	BFEF	biogenic,in-vitro
C=CCC(C)(C)c1nc2ccnc(OC)c2[nH]1	587954334	PGILUIDVCWKTNA-UHFFFAOYSA-N	231.299	2.820	30	1	BFEF	
C[C@@H]1C(=O)C=C[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	14452649	MSSWKGZMPUXALD-OHTBPHCPSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CC#CC#CCC/C=C\C=C\C(=O)NCC(C)C	15146053	FOAKNWSNLWCNHO-JPYSRSMKSA-N	243.350	2.678	30	1	BFEF	
N#C[C@H](N=O)c1nc2ccccc2s1	45235903	RJGUIRNSOFOCNA-ZETCQYMHSA-N	203.226	2.627	30	1	BFEF	
CC(=O)C[C@@H]1CC[C@@H](C)[C@H]2CC[C@]3(C)O[C@]123	140963002	VESROWPDCSMBRM-RMTQGBGSSA-N	222.328	2.949	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C=C2C1=O	1857634062	VYCFKSRAXPXTML-FIXISWKDSA-N	232.323	2.629	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C[C@]2(C)C1=C[C@H]1O[C@H]12	2356337521	ZQLNOTQNTMDOGU-PFZXPDKNSA-N	236.355	2.907	30	1	BFEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO	2356512336	RIYUSAKJWZXQID-APIJFGDWSA-N	238.371	2.750	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C=CC(=C)[C@@H]12	15264774	WDYVHMKJEFMFGL-MELADBBJSA-N	228.291	2.937	30	1	BFEF	biogenic
N#C[C@@H]1CCCC[C@@H]1NC1(C#N)CCCCC1	31840958	ZQPYNJHDXOORBF-STQMWFEESA-N	231.343	2.885	30	1	BFEF	
CC1=CC(=O)c2[nH]c3ccc(C)cc3c2C1=O	38867857	FGSYNXONCNEWTC-UHFFFAOYSA-N	225.247	2.802	30	1	BFEF	
CCCCC(=O)/C=C(\O)c1cccnc1	101814456	MOIWCVWYPMQKDB-WQLSENKSSA-N	205.257	2.740	30	1	BFEF	
C=C1CCC[C@]2(C)CC=C(C(C)(C)O)C[C@@]12O	2356791148	GLEXJZIATJHDBE-HUUCEWRRSA-N	236.355	2.955	30	1	BFEF	
C#CC#CCC/C=C\C=C\C(=O)NC[C@@H](C)CC	14825594	TWRMPJKEQKPLJO-LIOJJOQBSA-N	243.350	2.678	30	1	BFEF	
C[C@@H]1CCC=C2C(=O)C=C[C@H]([C@]3(C)CO3)[C@@]21C	2356660439	MFELRXPRKQWSKK-QPKOPYBWSA-N	232.323	2.893	30	1	BFEF	
C=CC(C)(C)c1nc2c(C)ccnc2[nH]1	587955704	UKIVHOAUGZUFOX-UHFFFAOYSA-N	201.273	2.730	30	1	BFEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O	2356387892	KOZHGHBBKHOGEC-MCIONIFRSA-N	248.322	2.522	30	1	BFEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@@](O)(C(=C)C)C[C@@H]12	2356604821	HMYKTCAHZPOVHL-YJNKXOJESA-N	236.355	2.811	30	1	BFEF	
CC1=CC(=O)[C@]23[C@@H](C1=O)[C@H](CC[C@H]2C)C3(C)C	2356805227	VGJDQVBFLGEINM-HMDURAKOSA-N	232.323	2.773	30	1	BFEF	
O=C(/C=C/c1cscn1)/C=C/c1cscn1	103248382	KKNMXYQPEVZOAH-ZPUQHVIOSA-N	248.332	2.895	30	1	BFEF	
C/C=C\C#CC#C/C=C\C=C/CCOC(C)=O	238785923	YKZWQXRQDPGAGQ-FKOOERBOSA-N	228.291	2.635	30	1	BFEF	
O=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1	5316647	BZHNPHUIIZKXBV-AATRIKPKSA-N	249.273	2.854	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)C[C@H]2C	6031355	CEVNHRPKRNTGKO-ARILJUKYSA-N	236.355	2.955	30	1	BFEF	
C=C(C)[C@H](CCC(C)=O)N(O)c1ccccn1	73157551	ISCCHRRXCVVEQA-LBPRGKRZSA-N	234.299	2.591	30	1	BFEF	
C#C[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587490814	VBIDYGJOHHKMFC-HNNXBMFYSA-N	244.290	2.702	30	1	BFEF	
Cc1ccc2c(c1)CC[C@H]1CC(=O)C=CN21	22625	AJJNTDGBWHZORI-LBPRGKRZSA-N	213.280	2.603	30	1	BFEF	
C=C1C(=O)ON(C)[C@H]1c1cccc2ccccc12	40556570	QWWFKOXPGUEVKE-CQSZACIVSA-N	239.274	2.841	30	1	BFEF	
C[C@@H]1SC(O)=C(Cc2ccccc2)C1=O	101027019	OYIJZPNPLLHASR-QMMMGPOBSA-N	220.293	2.703	30	1	BFEF	
CC1=C2C=C(C(C)C)[C@H](O)C[C@H](C)[C@@H]2CC1=O	2356735689	CYDOPCBUSSJNHM-ONENECBXSA-N	234.339	2.875	30	1	BFEF	
C=C(C(C)=O)[C@H](O)c1ccc(C(F)(F)F)cc1	8689829	HJELZDZKWDSNEE-NSHDSACASA-N	244.212	2.884	30	1	BFEF	
C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)CO)C[C@@H]12	39187322	SDWGOFYIBUYAQT-ZNMIVQPWSA-N	236.355	2.813	30	1	BFEF	endogenous,in-man
CC(C)C1=CC[C@H](C(=O)O)[C@@]12C=CC(=O)CC2	653784931	XRQHETMBSBSVMF-TZMCWYRMSA-N	234.295	2.579	30	1	BFEF	
C[C@@H]1C(=O)C=C2C(C(C)(C)O)=CC(C)(C)C[C@@H]21	2356324417	INMINHZDFXCZEL-GXSJLCMTSA-N	234.339	2.875	30	1	BFEF	
CCc1sc(C)nc1C#Cc1cccnc1	13680916	SJJSHLRFCBWELS-UHFFFAOYSA-N	228.320	2.809	30	1	BFEF	in-vivo
C=C1CC[C@H](C(C)C)[C@@H]2C=C(CO)C(=O)C[C@@H]12	14445037	GFIMKBMHXOTRJW-RDBSUJKOSA-N	234.339	2.733	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C(=O)CCC(=C)[C@H]2C1	14451459	NSWYDQDLHIJCPK-LALPHHSUSA-N	248.322	2.969	30	1	BFEF	biogenic
C[C@@H]1CC[C@]2(O1)C(C)(C)CC[C@@H]1O[C@@]12C	2356406368	UMPJGYMTINHTJX-URBCHYCLSA-N	210.317	2.902	30	1	BFEF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]3(C)CO)[C@]21C	2356512935	LIVASJQCBXDCNE-NSAPBPOKSA-N	234.339	2.566	30	1	BFEF	
C=C1C(=O)C(C)=C(C)[C@]1(O)CCCCC	2356790452	FPCKKRMRGKIOLB-CYBMUJFWSA-N	208.301	2.773	30	1	BFEF	
C=C1[C@@](C)(O)CC[C@]1(C)c1ccc(CO)cc1	2356793692	HLLKGJHOQVIMKU-GJZGRUSLSA-N	232.323	2.538	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2cc(F)cc(F)c2[nH]1	587257970	SEWZUZUYVXQTFY-GFCCVEGCSA-N	237.253	2.591	30	1	BFEF	
CC1(C)CC2=C(C1)[C@@](C)(O)c1ccncc1C2=O	2356437039	FDZOUZUPXGEDPF-HNNXBMFYSA-N	243.306	2.602	30	1	BFEF	
CNc1oc(-c2cccc(Cl)c2)nc1C#N	36380726	JVOMBGDXAFKVNQ-UHFFFAOYSA-N	233.658	2.908	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1	39121358	RQHOQQOEZPFYTD-QTVXIADOSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
CC(=O)OC/C=C/C#Cc1ccc(C)s1	238754320	JGEJBLJJKCJGQP-HWKANZROSA-N	220.293	2.527	30	1	BFEF	
CCCCC[C@H]1O[C@H]1C=CC(=O)NCC(C)C	2356532308	WBDSQKLBFAMPBP-OLZOCXBDSA-N	239.359	2.663	30	1	BFEF	
C=C1CC[C@H]2[C@H]3[C@H](CC[C@H]2C)C(=O)O[C@@H]13	2356663479	HTFVHPREQYPFTB-KLIJAQQISA-N	206.285	2.540	30	1	BFEF	
O=C(O)c1ccc(C=NN2CCCCCC2)cc1	254013576	UHJOUUWLRXZOND-UHFFFAOYSA-N	246.310	2.595	30	3	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C(=O)C[C@]3(C)O)C2(C)C	2356396679	SCSDVFYAKWAPQA-HJPYRHJCSA-N	234.339	2.565	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@H]2C	14714051	NGHJSKWBHDRUJT-NFAWXSAZSA-N	234.339	2.877	30	1	BFEF	biogenic
O=C1[C@H]2O[C@]23CCCC[C@H]3[C@@H]1c1ccsc1	103288425	JXTUKNOWQUMWEC-DJIHRAIXSA-N	234.320	2.742	30	1	BFEF	
CC(=O)C=CC1=C(C)[C@H](O)CCC1(C)C	2356413861	LICNQDPDQQOXCU-GFCCVEGCSA-N	208.301	2.629	30	1	BFEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2C[C@](C)(CO)C[C@H]2C1	2356554794	YDNMVKRXGSEXEB-YIKOMLBNSA-N	234.339	2.711	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@H](O)CC=C(C)C[C@H]12	2356606642	XJHMNKQRSRSCRT-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@@H]1C(=O)C=C(C)[C@]2(O)CC[C@H](C)C[C@@H]12	14444958	HOLIHXDZFDKQLT-HQRZJTNHSA-N	234.339	2.875	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)C(=C)[C@@H]2C1	238747020	QJVGVRZZNZSYMG-XUJVJEKNSA-N	246.306	2.745	30	1	BFEF	
CC(=O)C=C[C@H]1[C@H](C)CC(=O)CC1(C)C	2356418514	LFINYQLDKKVZCA-SKDRFNHKSA-N	208.301	2.773	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H]1CC(C)(C)C[C@H]2C(C)(C)O	2356468068	PKCDWPUCZAGRDO-MVWJERBFSA-N	236.355	2.955	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(O)CCC[C@@H](C)[C@@]2(C)C1	2356480604	JLZQROAJJWHAJA-KBUPBQIOSA-N	238.371	2.892	30	1	BFEF	
ON/C=N/c1ccc(Cc2ccccc2)cc1	49833014	DLGSCKSKWYCGOZ-UHFFFAOYSA-N	226.279	2.916	30	1	BFEF	
O=C(ON=Cc1ccc(O)cc1)C1CCCCC1	261190227	YWZBYSBZDQWXGQ-UHFFFAOYSA-N	247.294	2.850	30	1	BFEF	in-vitro
C#CCN1c2cnccc2Sc2cccnc21	1857749022	PXQMOMAYGVHCNQ-UHFFFAOYSA-N	239.303	2.713	30	1	BFEF	
C=C1CCC(C(C)(C)O)=C[C@@H]2[C@H]1CC[C@@]2(C)O	2356742111	SYQJVLQILKBDAA-GZBFAFLISA-N	236.355	2.811	30	1	BFEF	
C=C(CCCOC(C)=O)[C@@H]1CC[C@@](C)(O)[C@@H]1C	6031683	QGPXLWRTRLEOMJ-KWCYVHTRSA-N	240.343	2.683	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H](C)C[C@@H]1c1ccc(OC)cc1	45259419	VAIJGSKOZOHYQQ-ZANVPECISA-N	232.279	2.670	30	1	BFEF	
C=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@H]3[C@]12C	85867754	PADKMDFZUACDCM-IAQYHMDHSA-N	228.291	2.613	30	1	BFEF	
CC1=C2[C@@H](O)[C@@H]3CC[C@H](C)[C@@]2(CC1=O)C3(C)C	85899877	BOBZQUWDNGGBHD-LGRMDKJXSA-N	234.339	2.709	30	1	BFEF	in-man
CC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@H]2OC1=O	238752375	OQNQRVJAHDEKHV-FDTKAYKHSA-N	246.306	2.874	30	1	BFEF	
CC(C)c1[nH]c2c(C(=O)O)cccc2c1C#N	587638353	OJYWXDNXTYRHLP-UHFFFAOYSA-N	228.251	2.861	30	1	BFEF	
C=C1CC[C@@H]2C(C)=C[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356306288	JREMWGAOADLOGD-FDYHWXHSSA-N	216.280	2.627	30	1	BFEF	
CC(=O)C=CC1=C(C)C[C@H](O)CC1(C)C	2356507788	HFRZSVYKDDZRQY-NSHDSACASA-N	208.301	2.629	30	1	BFEF	
C=C1C(=O)OC[C@@H]1C/C=C(\C)CC(=O)C=C(C)C	13366314	WSKLYRKBPFVGEJ-KKNAONHISA-N	248.322	2.977	30	1	BFEF	biogenic
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]12	45496091	WKKJGHCXVKEJNU-JARUQAPTSA-N	238.371	2.747	30	1	BFEF	
Cc1n[nH]c(O)c1/N=N/c1ccccc1C#N	101746164	HCBZDKLRXHEABD-CCEZHUSRSA-N	227.227	2.711	30	1	BFEF	
O=C1/C(=C/c2ccccn2)Cc2cc(O)ccc21	206021390	LNZSNKKTKZPFOE-DHZHZOJOSA-N	237.258	2.610	30	1	BFEF	
CC[C@]12CCC3=CC(=O)CC[C@@H]3[C@H]1CC[C@@H]2O	253633782	NYNDTCWPKBQPCE-XGUBFFRZSA-N	234.339	2.853	30	1	BFEF	
Oc1ccc(O)c(/C=N/Nc2ccccc2)c1	26262984	ZYHUQTHEVMVSRS-NTEUORMPSA-N	228.251	2.544	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC[C@H]12	56871306	GDAPCCXIJOBGFV-LHJHVDGASA-N	248.322	2.522	30	1	BFEF	in-vitro
CC/C=C/C1=C(O)C(=O)c2ccccc2C1=O	84462374	PXDFIBXGVZQARF-ZZXKWVIFSA-N	228.247	2.844	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)[C@]2(O)C1	238759009	XBNHGYFVAHUWBF-QMGNLALYSA-N	234.339	2.875	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C/[C@@H]1CCC[C@@H](O)O1	238761936	YYPYBGKXVLPILT-URSFLPAGSA-N	242.318	2.569	30	1	BFEF	
CC1=C[C@@H]2OC(=O)C(C)=C2C(=O)CC(C)=CCC1	2356633081	OQNQRVJAHDEKHV-ZDUSSCGKSA-N	246.306	2.874	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C\C[C@H]12	13585327	SXBRYRJLFAIQNM-SCJYFTOSSA-N	248.322	2.522	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC2=C(C)C(=O)C[C@H]2[C@]2(C)C[C@H]12	14619679	XVOIFWMPUWNRJT-BLTAXRJOSA-N	246.306	2.579	30	1	BFEF	
C=CCNc1[nH]c2ccccc2c1C(=O)OC	40420669	VXQASYQCVNMSAS-UHFFFAOYSA-N	230.267	2.552	30	1	BFEF	
N#C[C@@H](N=O)c1nc2ccccc2s1	45235901	RJGUIRNSOFOCNA-SSDOTTSWSA-N	203.226	2.627	30	1	BFEF	
Cc1nc(Nc2ccccc2)nc(C)c1C#N	98085082	RVUMHFXRTXUPLV-UHFFFAOYSA-N	224.267	2.709	30	1	BFEF	
CC#CC#C/C=C/C=C/C=C/CCOC(C)=O	238738286	RCAYJMHUCWERRG-SNUJAXHWSA-N	228.291	2.635	30	1	BFEF	
C=C[C@@H]1CC(C)(C)CC1=C1CO[C@@H]2OC(=O)C[C@H]12	2356586838	PNOOHEYPHBCQQK-GPCCPHFNSA-N	248.322	2.825	30	1	BFEF	
C=CCCCCCCC=CC[C@H](O)CN	2356797535	OBCQRCNRYPRVGP-ZDUSSCGKSA-N	211.349	2.779	30	1	BFEF	
CCC(=O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](CC)O1	5954592	GOXHJNFKZUOQCT-SBMIAAHKSA-N	238.327	2.890	30	1	BFEF	biogenic
C#Cc1ccc(-n2nncc2CCCC)cc1	28825636	WYIVVYNLIRBIMG-UHFFFAOYSA-N	225.295	2.591	30	1	BFEF	
Cc1ccc(C2=NO[C@H](C#N)CC2)cc1C	40914176	AZIURFRVJKPFAP-LBPRGKRZSA-N	214.268	2.710	30	1	BFEF	
CCCCC[C@@H]1C(=O)C(Cl)=C[C@@H]1CC(=O)O	101665809	LHCVFPRKRUQJTH-BDAKNGLRSA-N	244.718	2.979	30	1	BFEF	
Cc1c(O)cc(C(=O)C2=CCC[C@H](C)O2)cc1O	2356322933	DORHNHKPQUWTEA-QMMMGPOBSA-N	248.278	2.672	30	1	BFEF	
CC#CC#CC#CC=CCC[C@@H](CC)OC(C)=O	2356434456	SJTCRARDBAAKKS-MRXNPFEDSA-N	242.318	2.695	30	1	BFEF	
CC1=CC(=O)[C@@]23[C@@H](C)CC[C@@H]([C@H]2C1=O)C3(C)C	2356805231	VGJDQVBFLGEINM-OUCVZQCGSA-N	232.323	2.773	30	1	BFEF	
COc1cccc(NC2=CC(=O)C[C@H](C)C2)c1	34597947	SIDYEZGEBYUSQI-SNVBAGLBSA-N	231.295	2.990	30	1	BFEF	
O=[N+]([O-])c1cccc(/C=N/c2ccco2)c1	103219530	PETBAZVQSQTGEC-XYOKQWHBSA-N	216.196	2.938	30	1	BFEF	
C=C1C[C@H]2O[C@H]1CC[C@]1(C)[C@@H](O)CC(C)(C)[C@@H]21	2356409203	BMWLJIHBTMXKRV-GGAZOKNXSA-N	236.355	2.907	30	1	BFEF	
CC1=C2CC[C@H](C)[C@@H]2[C@@H]2[C@@H](CC1=O)[C@]2(C)CO	14443113	FFODVFHYFVHCLI-QNBYZYIZSA-N	234.339	2.566	30	1	BFEF	biogenic
C=C1CC=C[C@]2(C)CC=C(C(C)C)C(=O)[C@@]12O	14452541	AYPBNCOWNGJMTJ-CABCVRRESA-N	232.323	2.795	30	1	BFEF	biogenic
CCCCC(=O)/C=C/C=C/C(=O)N1CCCCC1	14619232	WSNYQSDXCCPJJP-YOYBCKCWSA-N	249.354	2.871	30	1	BFEF	biogenic,in-vitro
CCC#CCOc1ccc2ccc(=O)oc2c1	103277517	XFWZLFMHGVFWHA-UHFFFAOYSA-N	228.247	2.585	30	1	BFEF	
O=[S@](c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	169705212	NDPMISSKQMGYLJ-JKIFEVAISA-N	244.315	2.892	30	1	BFEF	
CCCc1[nH]c2cccc([N+](=O)[O-])c2c1C#N	587647102	PVTPDNVVCUMMFV-UHFFFAOYSA-N	229.239	2.900	30	1	BFEF	
CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C=O)[C@@H]12	2356692477	XECFDRGFRLJDOV-BJJPWKGXSA-N	224.344	2.645	30	1	BFEF	
CC1=CC(=O)[C@@]23[C@@H](C)CC[C@@H]([C@@H]2C1=O)C3(C)C	2356805228	VGJDQVBFLGEINM-JOXOIDLHSA-N	232.323	2.773	30	1	BFEF	
C[C@]12CCC(=O)C=C1CCc1ccc(O)cc12	3978387	NPJWANZASAIMBS-HNNXBMFYSA-N	228.291	2.885	30	3	BFEF	biogenic,in-vitro
CC(Nc1ccc(C)c(C)c1)=C1C(=O)CCC1=O	102881544	MBEHZKWZRCCGLP-UHFFFAOYSA-N	243.306	2.921	30	3	BFEF	
C[C@@H]1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O	13554144	BXGGCUDENGKCBU-ZEOYUPMXSA-N	222.352	2.541	30	1	BFEF	
C=C1C[C@@]23C[C@]4(C[C@H]2C1(C)C)OCOC4=CC3=O	14770845	FOMFEJLVTGJESU-VQISRLSMSA-N	246.306	2.579	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\C[C@H]12	85692149	ACDBVOJKXAGTJM-MPOQFKDCSA-N	248.322	2.762	30	1	BFEF	in-man
C/C=C\C#C/C(=C/C=C\C(=O)OC)SC	238733671	AJETYWZVYZWNNH-ONEIAGFXSA-N	222.309	2.542	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@@H]2C[C@](C)(CO)C=C2C1=O	2356334879	OSGWBVRRDMORNR-YUELXQCFSA-N	232.323	2.631	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CCC(=C(C)CO)C[C@@H]12	2356496507	WOUWIAPWHCZUBH-KKUMJFAQSA-N	236.355	2.813	30	1	BFEF	
CC(C)[C@@H]1CCC(=O)C2=C1[C@@H]1O[C@]1(C)CC2	2356496571	XUPOXAWUFYMMTR-QCZZGDTMSA-N	220.312	2.869	30	1	BFEF	
CCCC=CC=C[C@@H]1CC=CC(=O)[C@@H]1CO	2356655020	UBYAOVYCJUQGIG-CHWSQXEVSA-N	220.312	2.653	30	1	BFEF	
CC(=O)C1=C[C@@]2(C)[C@@H](CCC(=O)[C@@H]2C)C1	15200426	JJZRURWGJILXRH-LJUAHTATSA-N	206.285	2.527	30	1	BFEF	in-man
C=C[C@H]1CC(=O)c2cc(Cl)ccc2O1	34566203	NZSPSDDRGMTEHM-QMMMGPOBSA-N	208.644	2.860	30	1	BFEF	
CC(C)Cc1ccc([C@@H](C)C(=O)C[N+](=O)[O-])cc1	101510237	WBDOQFYOSUZLEH-LLVKDONJSA-N	249.310	2.834	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C/C[C@H]12	169360097	SXBRYRJLFAIQNM-FPVNFMCDSA-N	248.322	2.522	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C=CC)=CC[C@H]12	2356490120	XIDRVJKNRDJWII-MRCXROJRSA-N	246.306	2.586	30	1	BFEF	
O=C1/C(=C/c2ccnnc2)CCc2ccccc21	13746649	LZNWFUMFLATCSO-UKTHLTGXSA-N	236.274	2.689	30	1	BFEF	
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)C/C=C/[C@@](C)(O)CO	34639026	RDBBOGWMVIILJJ-DYIPYPEQSA-N	236.355	2.668	30	1	BFEF	biogenic,in-vitro
COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1	39186921	KTBMAYJEAQEYNY-RMKNXTFCSA-N	227.263	2.919	30	1	BFEF	
C/C(=N\OCCCCO)c1ccc(Cl)cc1	169332862	YZVWDUAHSIBCPM-GXDHUFHOSA-N	241.718	2.853	30	1	BFEF	
C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C(=O)CC[C@@H](C)[C@H]2C1	238735491	SIMDYOBAKHHYEQ-BUONHZGMSA-N	236.355	2.955	30	1	BFEF	
C=C1[C@H]2CC[C@@H]([C@H]2OC)[C@]1(C)CCC=O	2356353219	JWXGUOJEQFYZNG-MROQNXINSA-N	208.301	2.583	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)C1(C)C	2356799350	UIXOARANDHIDJF-UODPKLMKSA-N	234.339	2.565	30	1	BFEF	
C=C[C@]1(C)C[C@]2(O)OC(=O)C(C)=C2C[C@H]1C(=C)C	14449926	SZSKOUUYIBMAJD-GLQYFDAESA-N	248.322	2.727	30	1	BFEF	biogenic,in-vitro
C=C1CC[C@H](O)[C@]2(C)CC[C@@H](CC(C)(C)O)[C@H]12	14618397	UACKNRNYUIAHPT-ABHRYQDASA-N	238.371	2.891	30	1	BFEF	biogenic
Cc1coc2c1C[C@H]1O[C@]1(C)CC[C@H]1O[C@@]1(C)C2	14773411	FNQFNSGVMLMZNV-TUVASFSCSA-N	248.322	2.782	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@@]2(O)[C@H](C)CC[C@H]12	14887505	CKDRPCYJCDMPFO-UEKVPHQBSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
CC1(C)CC(O)=C/C(=N/CCCn2ccnc2)C1	103545006	JTJDNCXXVRLOGK-VBKFSLOCSA-N	247.342	2.976	30	1	BFEF	
C/C=C/C#CC#C/C=C\C=C/CCCCO	219786678	PHPKHTGDNORAIS-LAFHTPKLSA-N	214.308	2.844	30	1	BFEF	
C=CC(C)=CCC[C@]1(C)O[C@H]1[C@H]1OC(C)=CC1=O	2356671901	OZGRROGVFLECIW-KKUMJFAQSA-N	248.322	2.928	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@@H]2C1	15208849	BIIOUOJJWZXURZ-ARILJUKYSA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
CC1=C2C=C[C@@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O	29483454	NYVZYABSZXZXMK-QHSBEEBCSA-N	232.323	2.629	30	1	BFEF	
ON=C1CCC(c2ccc(O)cc2)CC1	1857601527	JGEIYLBHLMYEFC-UHFFFAOYSA-N	205.257	2.880	30	1	BFEF	
C=C(C)[C@@H]1[C@@H]2OC(=O)C(=C)[C@H]2CC[C@]1(C)CC=O	2356480825	SXEOWRCPPMKYMP-RGCMKSIDSA-N	248.322	2.666	30	1	BFEF	
CC#CC#CC=CC=CC=CCCOC(C)=O	2356516266	RCAYJMHUCWERRG-UHFFFAOYSA-N	228.291	2.635	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](O)[C@H]12	2356557883	FRDLPOYYWWRSPZ-MCIONIFRSA-N	248.322	2.522	30	1	BFEF	
C=C[C@@H]1C[C@@H]2C(=C)C(=O)O[C@H]2C[C@@]1(C)C=C	2356586921	RXMAWDYJBSHDBY-NRWUCQMLSA-N	218.296	2.873	30	1	BFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1O	17106858	JNHKVMWTQCZYHK-GRZPXJOKSA-N	248.322	2.522	30	1	BFEF	
C#CCOc1ccccc1-c1ccc(C(=O)O)o1	28564453	XFAYKEYGGKHAAG-UHFFFAOYSA-N	242.230	2.657	30	1	BFEF	
C[C@@H]1CC[C@@H](C(C)(C)O)C[C@]2(C)C1=C[C@H]1O[C@H]12	28974871	ZQLNOTQNTMDOGU-ZUJPDMLGSA-N	236.355	2.907	30	1	BFEF	
C/C(=N\CCc1ccccc1)C1=C(O)OCC1	103047663	XHAKNZVJEOQFDA-RVDMUPIBSA-N	231.295	2.880	30	1	BFEF	
CC[C@@H](O)/C=C\C=C/C#Cc1cccs1	238787551	CMHULBAPTPMGOV-BWBZLDOCSA-N	218.321	2.983	30	1	BFEF	
CC1=CC(=O)CC(C)(C)C1=CC[C@H](C)O	2356387141	JHWWVZZGBLPJPW-JTQLQIEISA-N	208.301	2.629	30	1	BFEF	
CC(=O)C=CC1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C	2356519747	OJOBWKNNIJPJRN-HYKPAMGXSA-N	248.322	2.666	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@H](C)C(=O)CC[C@@H]2C1	15200420	JJZRURWGJILXRH-XTWCZFFVSA-N	206.285	2.527	30	1	BFEF	in-man
CC1(C)CC2=C([C@H]1O)[C@]1(C)CCC[C@]1(C)C2=O	39170703	VPYSTMZLNKAVRU-VHDGCEQUSA-N	234.339	2.853	30	1	BFEF	
CC(C)=C1C[C@H]2C(=C(C)CC1=O)CC[C@H]2O	59586702	IOVLSVCAUBTWBM-QWHCGFSZSA-N	220.312	2.773	30	1	BFEF	biogenic,in-vitro
C=C1CCC[C@]2(C)[C@H](O)C=C(C(C)(C)O)C[C@H]12	2356609411	YYKNLMBUHZDCCS-NFAWXSAZSA-N	236.355	2.811	30	1	BFEF	
C=C1CC[C@@H](C(C)C)C=C2[C@H]1[C@H](O)C[C@]2(C)O	238741059	ALERBLCFPFNITD-RZFFKMDDSA-N	236.355	2.667	30	1	BFEF	
C/C=C/C#CC#CCCCOC(=O)/C=C\SC	238766518	UUVKPOSOEMEJHT-XDQCTFLGSA-N	248.347	2.769	30	1	BFEF	
C=C(C)[C@@H](C=CC1=C(C)COC1=O)CCC(C)=O	2356418602	PIPVGWJYWLNXKC-CYBMUJFWSA-N	248.322	2.977	30	1	BFEF	
CC=CC#CC#CC=CCOC(=O)C(C)=CC	2356449317	IIAPMVVOZXWYMK-UHFFFAOYSA-N	228.291	2.635	30	1	BFEF	
O=C(C/C(=N/O)C(F)(F)F)c1cccs1	6002521	JNZBZAKYNOOCRU-GHXNOFRVSA-N	237.202	2.713	30	1	BFEF	
CCCN(CCC)[C@@H]1CCn2c(C#N)ccc2C1	13642127	VQEFMIATWHWTNX-CYBMUJFWSA-N	245.370	2.797	30	1	BFEF	
CCCC[C@@H](C=O)NC(=O)OCc1ccccc1	27091522	MVYMZCOVLGBDRV-ZDUSSCGKSA-N	249.310	2.671	30	1	BFEF	
C#CC[C@H]1CN(C)CCc2cc(Cl)c(O)cc21	27317406	MJBXDMCRKLENIA-NSHDSACASA-N	249.741	2.640	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)CC[C@@H]12	299808032	GDAPCCXIJOBGFV-HZSPNIEDSA-N	248.322	2.522	30	1	BFEF	
C=C(C(=O)O)[C@H](O)c1ccc(Cl)cc1Cl	1772584530	RYIQFDIDSPVZDW-VIFPVBQESA-N	247.077	2.668	30	1	BFEF	
CCCCCCC[C@@H]1OC(=O)C=C(C)[C@H]1O	2356803488	XDKXBWVRABOZNQ-WCQYABFASA-N	226.316	2.580	30	1	BFEF	
C/C1=C/C(=O)/C(C(C)(C)O)=C\C=C(\C)C(=O)CC1	95590116	GWPVAGOEFQQHES-YVWWBNQGSA-N	248.322	2.508	30	1	BFEF	
CC(C)=C1CC(C)(C)[C@H](O)[C@H]2C1=CC(=O)[C@H]2C	2356326549	XLMGTEHJZGGSIZ-OWYVNGRQSA-N	234.339	2.875	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@H]2C[C@](C)(CO)C=C2C1=O	2356334877	OSGWBVRRDMORNR-CFVMTHIKSA-N	232.323	2.631	30	1	BFEF	
CC1(C)C=C2C(=O)C(CO)=C3CC[C@]3(C)[C@H]2C1	14507456	ZLGGVPMOVRRRMZ-WFASDCNBSA-N	232.323	2.631	30	1	BFEF	biogenic
C=C(CO)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1	71317649	AZDUDOOVVZKDCK-JMSVASOKSA-N	234.339	2.877	30	1	BFEF	
CC1=C2CC[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O	85643236	HPOGLDHHCCWZQO-BQPHKTIFSA-N	234.339	2.711	30	1	BFEF	
CC[C@H](C)[C@@]1(C)SC(O)=C(C)C1=O	101074687	BXDUBZQDISHBOW-QUBYGPBYSA-N	200.303	2.897	30	1	BFEF	
Cc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@@H]3O[C@@]31C2	28973294	UYVZYGGRZXBGRY-IJSGKQKWSA-N	248.322	2.751	30	1	BFEF	
N#CCNc1ccc([N+](=O)[O-])c2ccccc12	95597861	BHLHUYBIRVLIFK-UHFFFAOYSA-N	227.223	2.683	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)CC[C@@H]12	138161405	XQVSREKNQZKAKU-RDUBSVMPSA-N	248.322	2.522	30	1	BFEF	
COC(=O)CCC(=O)C=CC=Cc1ccccc1	2356600616	RHJDGWCFESNSMW-UHFFFAOYSA-N	244.290	2.778	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12	95911419	WKKJGHCXVKEJNU-GZBLMMOJSA-N	238.371	2.747	30	1	BFEF	biogenic,in-vitro
C=C(C)[C@@H](O)C=Cc1ccccc1OC	1857622540	WSZSSUOYHWIWKN-LBPRGKRZSA-N	204.269	2.645	30	1	BFEF	
C[C@H]1C(=O)C=C2C(C(C)(C)O)=CC(C)(C)C[C@@H]21	2356324421	INMINHZDFXCZEL-MWLCHTKSSA-N	234.339	2.875	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@H]1C(=C)C	15149943	PREYUFUUILQIMJ-UKTARXLSSA-N	238.371	2.913	30	1	BFEF	biogenic
C[C@@H]1CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1	45348165	ILDDATJAXDSFJI-VIFPVBQESA-N	246.266	2.890	30	1	BFEF	
O/N=C1/C=CC(/C=C/c2ccccc2)=C/C1=N/O	66251897	VUHWKMLGCMFNNI-NZOUQUPUSA-N	240.262	2.856	30	1	BFEF	
C=C(C)n1c(=O)n(C(=O)C(C)C)c2ccccc21	103204876	KDONHPSSWCDEAT-UHFFFAOYSA-N	244.294	2.590	30	1	BFEF	
C=C(C)C[C@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]12	238769039	PECCCWAOADXQBC-ZSAUSMIDSA-N	238.371	2.891	30	1	BFEF	in-vitro
CC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O	238770388	OQNQRVJAHDEKHV-VACSWJDWSA-N	246.306	2.874	30	1	BFEF	biogenic
CSC=CC#CC=C1C=C[C@]2(CCCO2)O1	2356448201	SOSDBVUESBQTDG-ZDUSSCGKSA-N	234.320	2.844	30	1	BFEF	
C#CC=CC[C@@H]1CC[C@H](C)[C@H]2CCCN12	2356453666	GMUUWNYWYZRDII-BFHYXJOUSA-N	203.329	2.829	30	1	BFEF	
C[C@@H]1CCC=C2C(=O)C=C[C@H]([C@@]3(C)CO3)[C@@]21C	2356660438	MFELRXPRKQWSKK-JUDXGUMMSA-N	232.323	2.893	30	1	BFEF	
C[C@@H]1CC[C@@H]2C(C)(C)C=CC(=O)[C@@]2(C)O1	2356729294	VHXSDDGLWSACCZ-BREBYQMCSA-N	208.301	2.725	30	1	BFEF	
C=C[C@@H](C1=CC(=O)C=CC1=O)c1ccccc1	8214930	GHCDJBVCFINEBQ-CYBMUJFWSA-N	224.259	2.591	30	3	BFEF	biogenic,in-vitro
C=C1[C@H]2CC3=C(C)C(=O)O[C@H]3C[C@]2(C)[C@H]2C[C@@H]12	14708330	KCFCNCALMYTQMP-SMCRKZLMSA-N	230.307	2.851	30	1	BFEF	
COC(=O)CCCCC/C=C1\CC=CC1=O	28952986	OBIRBTCXPQHUDB-YRNVUSSQSA-N	222.284	2.565	30	1	BFEF	
CC1=C(O)C(=O)[C@]23C(=O)[C@H]1C(C)(C)[C@H]2CC[C@H]3C	238763657	JSYQPAIDLVPBDA-JWUPAISJSA-N	248.322	2.659	30	1	BFEF	biogenic
CC(C)[C@@H](c1nc2ccc(C#N)cc2[nH]1)N(C)C	587198478	GAUDUMPQBRZBRR-ZDUSSCGKSA-N	242.326	2.693	30	1	BFEF	
C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21	13826496	VRRJFCMGNMFNOE-KBPBESRZSA-N	243.350	2.985	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)[C@H]2[C@@H]1CC[C@@H](O)C2(C)C	36373635	BQBQOPFBRCPZOA-SYQHCUMBSA-N	236.355	2.667	30	1	BFEF	
CC1=CC[C@]2(O)[C@@H](C1=O)[C@H](C(C)C)CC[C@H]2C	40873733	DTKVUCPWKSABCL-QVHKTLOISA-N	236.355	2.955	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(Cl)cc2[nH]1	587257654	IUHNLZCCDYOOIB-GFCCVEGCSA-N	235.718	2.966	30	1	BFEF	
CC(C)[C@@]1(O)CC[C@@H](C)[C@H]2CCC(=O)C=C21	2356335899	GSSOSOITCQANTF-QKCSRTOESA-N	222.328	2.709	30	1	BFEF	
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](O)[C@H]2C	2356403001	XCULNVLMRRXDLM-ZRQNBYAXSA-N	234.339	2.731	30	1	BFEF	
CC(=O)C=C[C@@H]1[C@@H](C)CC(=O)CC1(C)C	2356418513	LFINYQLDKKVZCA-JOYOIKCWSA-N	208.301	2.773	30	1	BFEF	
C=CC(C)=CCC[C@]1(C)O[C@@H]1[C@H]1OC(C)=CC1=O	2356671902	OZGRROGVFLECIW-ZNMIVQPWSA-N	248.322	2.928	30	1	BFEF	
C=C[C@@]1(C)C[C@@H](O)[C@@H]([C@H](C)CO)C[C@H]1C(=C)C	238772205	OABZSVYDZRHOAJ-QMIVOQANSA-N	238.371	2.770	30	1	BFEF	
CCc1c(CC#N)[nH]c2cccc(F)c12	587635230	ILADABKTCPFCPH-UHFFFAOYSA-N	202.232	2.935	30	1	BFEF	
O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO	263591188	LMHSTOFRBYSVEQ-UHFFFAOYSA-N	240.218	2.802	30	3	BFEF	
O=C1C2=C(CCCCC2)[C@H]2CCCC[C@@]12O	1634597	UMFAPXWKPZXOEO-OCCSQVGLSA-N	220.312	2.751	30	1	BFEF	
CCC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1	4181327	BCNZWGGAIGQWES-UHFFFAOYSA-N	249.354	2.705	30	1	BFEF	
C=C(C)[C@@H]1CC=C(CN2CCN(CC)CC2)CC1	19633558	KOOXMLAKMQBXGW-MRXNPFEDSA-N	248.414	2.927	30	1	BFEF	
C=C(C)[C@H]1CC[C@H](C)[C@@H]2CC(=O)C(CO)=C[C@H]12	238750293	YVVIBTNZHLXHRV-AHLTXXRQSA-N	234.339	2.733	30	1	BFEF	
CC[C@H](C)[C@@H]1C(=O)C(C)=C[C@@H]2CC=C(C(=O)O)[C@H]12	2356340645	UMNIESTYROBLJP-SKZLGDCLSA-N	248.322	2.825	30	1	BFEF	
CC=CC(=O)O[C@H]1C(=O)C(C)=CC[C@H]1C(C)C	2356395524	QZSAECVXXTUOMH-SMDDNHRTSA-N	236.311	2.666	30	1	BFEF	
O=C(O)c1ccccc1C=NN1CCCCCC1	254045159	DYZZVFLQWYKPIO-UHFFFAOYSA-N	246.310	2.595	30	3	BFEF	
CC1=CC(=O)O/C1=C/C(C)=C/C#Cc1ccoc1	238778228	FKJLAOMABARCMS-SWQXQYHZSA-N	240.258	2.964	30	1	BFEF	
C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H](O)CCC	473096876	BCFRYFHPCLWVEE-KGLIPLIRSA-N	248.322	2.660	30	1	BFEF	
N#Cc1ccc2c(C(=O)c3ccno3)coc2c1	587277872	GPWCEKITHRTGBC-UHFFFAOYSA-N	238.202	2.523	30	1	BFEF	
CC(C)[C@H]1CCC(C(=O)O)=C2CCC(=O)C=C21	2356324548	REMXGBXOFDECAF-SNVBAGLBSA-N	234.295	2.723	30	1	BFEF	
CC(C)=C1C[C@@H]2C(=C(C)CC1=O)CC[C@@H]2O	2356367837	IOVLSVCAUBTWBM-OLZOCXBDSA-N	220.312	2.773	30	1	BFEF	
C=C1C[C@@H](O)C[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	238749223	XZXBGGYJQALVAW-KYEXWDHISA-N	238.371	2.891	30	1	BFEF	
CC1=C(C)[C@]23C[C@H](O)[C@H](C)[C@H]2CC[C@]3(C)C1=O	2356376441	SAGBUNSDAOYCRC-USTATANYSA-N	234.339	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=CC[C@H]12	2356475295	XEAAWSHNKCFYSB-ZIAGYGMSSA-N	248.322	2.523	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@H](C)O[C@@H]3C[C@H]12	2356624579	ZBERYTAFOQCJIP-PWHOCRISSA-N	248.322	2.618	30	1	BFEF	
C=C(C)[C@H]1CC2=C(O1)C(=O)c1occ(C)c1C2=O	13459116	NBEKXDAUYUYRQM-SECBINFHSA-N	244.246	2.586	30	1	BFEF	biogenic,in-vitro
C=C1CC[C@@H](O)C(=C)CC[C@@H](C(=C)C)C[C@@H]1O	15255489	LFGFKWGAGHTKPW-KFWWJZLASA-N	236.355	2.977	30	1	BFEF	
O[C@@H]1CCCc2nc(C#Cc3ccccc3)ccc21	28967981	VUDNTKZUIAXLLZ-QGZVFWFLSA-N	249.313	2.851	30	1	BFEF	in-vivo
C=C1C=C[C@@H](O)[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12	257428181	GQPOONXHFROSAO-COMQUAJESA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
CC#Cc1nc2ccc(C(F)(F)F)cc2[nH]1	587953699	PJNPHXNTEVLZBR-UHFFFAOYSA-N	224.185	2.953	30	1	BFEF	
C=C1CO[C@@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@]12O	2356523634	ZBMRWWPJIKJAJU-QOWREQOWSA-N	234.339	2.829	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H]4C[C@H]4C[C@@H]3C[C@@H]12	2356739238	KSHYBRGJCONCFY-VYBYBXPPSA-N	218.296	2.540	30	1	BFEF	
Cc1ccccc1/N=C(\N)N[C@H]1C[C@H]2CC[C@H]1C2	253633456	GBOCJNIKJDWPIB-OBJOEFQTSA-N	243.354	2.719	30	1	BFEF	
CC(C)C[C@H](O)c1nc2cccc(C#N)c2[nH]1	586900534	GLFMMNOKLGMGQC-NSHDSACASA-N	229.283	2.514	30	1	BFEF	
C=CCCC=CC=CC#CC#C[C@@H](O)CC	2356632708	PPECZXSSUPUVQR-HNNXBMFYSA-N	214.308	2.843	30	1	BFEF	
C=C1CC[C@]2(O)[C@@H](C)CC[C@H](C(C)C)C(=O)[C@@H]12	14454453	YFBDNDYPTKETGA-JLNYLFASSA-N	236.355	2.955	30	1	BFEF	
C[C@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475470	USYWOLRCXBJNMO-JZLHEVAFSA-N	234.339	2.709	30	1	BFEF	
CCCCCCCC[C@H]1C[C@H](C(=O)O)C(=O)O1	95618085	FMXVFWDIAZJILA-WDEREUQCSA-N	242.315	2.753	30	1	BFEF	endogenous,in-man
Cc1ccc(NC(=O)/N=C2\CCCN2C)cc1	169315523	VITVUBYLWGFJOH-NTCAYCPXSA-N	231.299	2.651	30	1	BFEF	
CC1=C(C)[C@]23C[C@H](O)[C@H](C)[C@@H]2CC[C@@]3(C)C1=O	2356376442	SAGBUNSDAOYCRC-WIAIPBKYSA-N	234.339	2.709	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@@H](C)[C@]2(O)C1	15208809	VKWOWUKOWUJMKB-KJWHEZOQSA-N	238.371	2.891	30	1	BFEF	biogenic
C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C)CC(=O)C[C@@H]2CO	230083134	YKAYVNCAHDGJNI-JLNYLFASSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
CC1(C)[C@H]2CC[C@]3(CO3)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]21	2356557244	HCBBFMFEVRXQGI-JWAKXMNJSA-N	236.355	2.599	30	1	BFEF	
CC1=C2C(=O)O[C@H](c3ccoc3)[C@]2(C)CCC1=O	15217825	CGHVUSLIWOGTID-TZMCWYRMSA-N	246.262	2.563	30	1	BFEF	biogenic
C=C(C)[C@@H]1C[C@@]2(C)[C@H](C)CCC[C@]23O[C@@H]3[C@@H]1O	238787828	LDSBUIQUJBCVDB-ZAQNNHEOSA-N	236.355	2.907	30	1	BFEF	
Nc1ccccc1C#Cc1cc(F)cc(F)c1	1857640764	CEAMCADXDXKJNC-UHFFFAOYSA-N	229.229	2.947	30	1	BFEF	
C=C(C)[C@H](O)/C=C/c1ccccc1OC	7992230	WSZSSUOYHWIWKN-IDVQTMNDSA-N	204.269	2.645	30	1	BFEF	
CC1(C)CCC[C@@]2(C)C=C(C(=O)O)C(=O)C[C@@H]12	14493176	QBZZOUVSXBBDKP-FZMZJTMJSA-N	236.311	2.803	30	1	BFEF	biogenic
CC(=O)C1=C[C@]2(C)[C@@H](CCC[C@H]2C)CC1=O	14493264	XNORMQKITMTNGH-PUYPPJJSSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
CC1=CC(=O)CC(C)(C)/C1=C/C[C@@H](C)O	137327241	JHWWVZZGBLPJPW-HAAVITCDSA-N	208.301	2.629	30	1	BFEF	
CC#CC#CC#C/C=C\C=C\CCCCC=O	221265121	XQXCMZKLSMQRRM-QNRZBPGKSA-N	224.303	2.888	30	1	BFEF	
C[C@@H]1C(=O)C=CC2=Cc3occ(C=O)c3C[C@]21C	2356415297	GXTHEFYKQDZMPF-PSLIRLAXSA-N	242.274	2.813	30	1	BFEF	
C=C(C(=O)O)[C@@H]1C=C2C(C)=CC(=O)C2=C(C)CC1	2356467428	QHCNBTQIFAKETM-NSHDSACASA-N	244.290	2.809	30	1	BFEF	
C=C1C=CC(=O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	2356807778	YDANCEIYLMDJPP-YWPYICTPSA-N	234.339	2.875	30	1	BFEF	
CC=CC1=CC(=O)[C@](C)(C=CCC[C@H](C)O)O1	2356868913	XFUAVRYAHSXKSP-FZMZJTMJSA-N	236.311	2.522	30	1	BFEF	
C[C@@H](C#N)NC(=O)O[C@@H](C)CC1CCCCC1	28469911	GMJXHTSWDYHBCL-QWRGUYRKSA-N	238.331	2.984	30	1	BFEF	
C#CCCCc1nc2cccc(Cl)c2c(=O)o1	1857756543	IADYKDKDIASNEB-UHFFFAOYSA-N	247.681	2.797	30	1	BFEF	
ON=C(Cl)Cc1cc(-c2ccccc2)no1	2356284366	YGLORTPCIYSYJE-UHFFFAOYSA-N	236.658	2.911	30	1	BFEF	
O=C1C=C[C@@]2(CCCCCCC2=O)CC1	5566857	SKHCRRFXVHLTOB-ZDUSSCGKSA-N	206.285	2.815	30	1	BFEF	
CC(C)(c1ccc(C#N)cc1)n1ccnc1	28638467	SQKZHKLOFPAJCP-UHFFFAOYSA-N	211.268	2.538	30	1	BFEF	
N#Cc1nc(CSCc2ccccc2)oc1N	1652619	GBFRWDKLVJUCNQ-UHFFFAOYSA-N	245.307	2.562	30	1	BFEF	
CCCC/N=C1/NC(=O)N=C(O)C1(CC)CC	2476639	CRCRTLFXUVEDEO-UHFFFAOYSA-N	239.319	2.671	30	1	BFEF	biogenic
O/N=C1\CCCC[C@@H]1[C@@H](NO)c1ccccc1	5722241	RJSSJDYQRKHLLZ-FLDGSAKXSA-N	234.299	2.727	30	1	BFEF	
Cc1ccc(/C=N\c2ccccc2C(N)=O)s1	100373226	VIKMQPPCYDUCPA-NVNXTCNLSA-N	244.319	2.906	30	1	BFEF	
C=CCOn1c(C=C)nc2ccc(C)cc21	13005014	OSPBKNPMGPLFND-UHFFFAOYSA-N	214.268	2.602	30	1	BFEF	
C#CC(C)(C)Oc1ccc(CCC(=O)OC)cc1	103172617	PIUIBLKJPUWXQM-UHFFFAOYSA-N	246.306	2.583	30	1	BFEF	
CC[C@@H](C)C1=CC(=O)[C@](C)(CC)C(=O)C1=CO	2356447913	JGBKZRJZYDCGRW-OTYXRUKQSA-N	236.311	2.969	30	1	BFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2CC=C(C)CCC1=O	2356461066	USQSHXAIPZHJMS-JSGCOSHPSA-N	246.306	2.730	30	1	BFEF	
C=C[C@H](C)[C@@H](C(=O)c1ccccc1)N(C)C	205930	GSXQOQKFUFVXLV-AAEUAGOBSA-N	217.312	2.622	30	3	BFEF	
Clc1cccc(/N=C2/NCCO2)c1Cl	103195134	IIIUTCHLRIAOKQ-UHFFFAOYSA-N	231.082	2.601	30	1	BFEF	
C=C1CC[C@H](O)[C@@H](C)C(=O)C[C@H]2[C@H]1CC2(C)C	238756034	QCTCLSCIOSFPNY-VOAKCMCISA-N	236.355	2.955	30	1	BFEF	
CCC[C@H](O)CC(=O)/C=C/c1ccc(F)cc1	1911573975	COZPICPYPNVCOQ-PPGNKHEKSA-N	236.286	2.959	30	1	BFEF	
C#CC=CC[C@H](O)[C@H](O)CC=CCCCCC	2356500258	SJGLRUGQQJDJDC-LSDHHAIUSA-N	236.355	2.814	30	1	BFEF	
C=C(C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC	13305521	AQYMPYYJWAIFLS-UONOGXRCSA-N	248.278	2.619	30	1	BFEF	biogenic
C=CN1C(C)=C(C(C)=O)NN1c1cccc(C)c1	103271734	QAAIYMPLIZBHBP-UHFFFAOYSA-N	243.310	2.501	30	1	BFEF	
CN(C)c1ccc(/N=C/c2ccccn2)cc1	147492522	XTAGJQJYUJKGGC-LFIBNONCSA-N	225.295	2.898	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@H](C)[C@H](O)C[C@H]12	2356551066	YULOSMAIJZMXGD-RUDNTAQLSA-N	238.371	2.604	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@@H]3O[C@@]32C1	2356641100	CXYOUDDTTPXRLT-XWUBHJNHSA-N	236.311	2.755	30	1	BFEF	
C[C@@H]1[C@H](O)C[C@H]2C(C)(C)C[C@]3(C)C(=O)C=C[C@]123	169662588	LOVJMLMJWOZEKM-ZNLHFFCSSA-N	234.339	2.565	30	1	BFEF	
C=C1C(=O)OC[C@H]1CC=C(C)CC(=O)C=C(C)C	2356659878	WSKLYRKBPFVGEJ-CYBMUJFWSA-N	248.322	2.977	30	1	BFEF	
C=C1CC[C@@H](C(=C)C)[C@H]2C=C(CCC1=O)C(=O)O2	14619455	XUDVAHPYULHLEB-GXTWGEPZSA-N	246.306	2.730	30	1	BFEF	biogenic
CC1=C2C=C[C@@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O	29483448	NYVZYABSZXZXMK-RJZRQDKASA-N	232.323	2.629	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)C[C@@H](O)C[C@H]2C=O	100778306	CEVNHRPKRNTGKO-GZBLMMOJSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C=C1CC[C@H]2[C@H]([C@H]1O)[C@@H](C(C)C)CC[C@]2(C)O	238770814	UDOYEVPXAOVCET-SEBNEYGDSA-N	238.371	2.747	30	1	BFEF	
C=C1CCC=C(C)C(=O)[C@H](O)[C@H]2[C@H]1CC2(C)C	2356384726	AXGJIHAKGFPXOX-OUCADQQQSA-N	234.339	2.875	30	1	BFEF	
C=C1CC[C@H]2[C@@](C)(O)CC[C@H](C(C)C)[C@]2(O)C1	14918654	AHNGXHRYFGQWSL-CBBWQLFWSA-N	238.371	2.891	30	1	BFEF	endogenous,in-man
C(=N/NC1=NCCc2ccccc21)\c1ccccc1	39212513	UYYZAWYAAKISON-LDADJPATSA-N	249.317	2.613	30	1	BFEF	
Cc1cc(C)c(C)c(C(=O)/C=C(\O)C(=O)O)c1C	1857644278	NKJXQIOFYVFFFG-SDQBBNPISA-N	248.278	2.629	30	1	BFEF	
C=C1CC[C@H]2C[C@H]1[C@]21CO[C@@]2(C=C(C)C(=O)O2)C1	2356322978	FGXVVZYSKMLSTK-CTHBEMJXSA-N	246.306	2.579	30	1	BFEF	
Cc1coc2c1[C@](C)(O)[C@H]1C(=C2)C(=O)CC[C@H]1C	13300766	JQQMJMQBRBEIJP-BCSUUIJWSA-N	246.306	2.808	30	1	BFEF	biogenic
C=CCP1(=O)O[C@@H](C=C)C[C@H](C=C)O1	72104620	PEHQSRABCRAFIR-UWVGGRQHSA-N	214.201	2.912	30	1	BFEF	
CO/N=C(\Cc1ccccc1C)c1cccnc1	72185042	WZTYNKJQYRVLGZ-BMRADRMJSA-N	240.306	2.983	30	1	BFEF	
COc1cc(C#N)cc(C#Cc2cccc(C)n2)c1	84739287	LVHUZRZGIPPLFO-UHFFFAOYSA-N	248.285	2.670	30	1	BFEF	
CC[C@H]1CC[C@@]2(CO2)[C@@H]2[C@@H]1C=C(C)C[C@H]2O	238779791	OWZXGEVKINNJST-RYMFRWLXSA-N	222.328	2.519	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@H]12	2356559199	ACDBVOJKXAGTJM-BHPKHCPMSA-N	248.322	2.762	30	1	BFEF	
CCOC(=O)[C@@]1(CCCc2ccc(C)cc2)CO1	40640041	WGHXMOKFQJFZIC-OAHLLOKOSA-N	248.322	2.650	30	1	BFEF	
CO/N=C/c1ccc(-c2ccccn2)cc1	200099650	JJBDYLYYWIQBQY-XNTDXEJSSA-N	212.252	2.729	30	1	BFEF	
N#Cc1cc2nc(C3CCC3)[nH]c2cc1C#N	586883453	CXLJVCCFVBDDED-UHFFFAOYSA-N	222.251	2.574	30	1	BFEF	
C=C(C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC	13305524	AQYMPYYJWAIFLS-KGLIPLIRSA-N	248.278	2.619	30	1	BFEF	biogenic,in-vitro
C=C1[C@H]2CC[C@@H]([C@@H]2OC)[C@]1(C)CCC=O	2356353222	JWXGUOJEQFYZNG-YVECIDJPSA-N	208.301	2.583	30	1	BFEF	
CC(C=CC[C@@H]1C(=O)O[C@H]2O[C@@H]12)=CC=CC(C)C	2356559397	IOBWQTNMCLPPRK-KCQAQPDRSA-N	248.322	2.989	30	1	BFEF	
N#Cc1c(Cc2cccc3ccccc23)n[nH]c1N	13831388	DOKSQKWQQSQCLS-UHFFFAOYSA-N	248.289	2.608	30	3	BFEF	
CC#Cc1c(C)cc2c3ccccc3nc(O)n12	29232473	JYLQLAVGCTZLSW-UHFFFAOYSA-N	236.274	2.873	30	1	BFEF	
C=CCC1(CC=C)C(=O)Nc2ccccc2C1=O	49114714	MAOAHKYDWBAMSA-UHFFFAOYSA-N	241.290	2.960	30	1	BFEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@H](O)C[C@H]2C	62611984	CEVNHRPKRNTGKO-XLWJZTARSA-N	236.355	2.955	30	1	BFEF	in-man
C=CCc1ccc(OC)c(-c2cc(CO)on2)c1	1857571839	VQVOKVBBIQOJOT-UHFFFAOYSA-N	245.278	2.571	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C=C(C)[C@H]1CCC(=C)[C@@H]12	2356306289	JREMWGAOADLOGD-FVCCEPFGSA-N	216.280	2.627	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C(=O)C=C(C)[C@H]2C1	2356397890	JXSRBWGQUICCKU-UXOAXIEHSA-N	234.339	2.875	30	1	BFEF	
C=C1C=CCC(C)(C)[C@H]1CCC1=C[C@@H](O)OC1=O	14636137	XTZHWFMQYJZBIL-STQMWFEESA-N	248.322	2.727	30	1	BFEF	biogenic
CC1=C2C(=O)C[C@@H](C)[C@H]2[C@H]2[C@@H](CC1)[C@]2(C)C(=O)O	197243822	ZLDWHGMNNJQVOS-FRCJOOGCSA-N	248.322	2.659	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)CC(C)=CC[C@@H]12	2356760549	UHWFCSMSFIQLQN-MELADBBJSA-N	248.322	2.522	30	1	BFEF	
CC(C)(C)C#COC(=O)c1ccccc1	1629810	PYBKBZHNHYPLAR-UHFFFAOYSA-N	202.253	2.850	30	1	BFEF	
CCCCCC[C@@H](O)/C=C1/CCCC1=O	26168611	STGSBEXQWKQAQJ-NLYDNYMLSA-N	210.317	2.997	30	1	BFEF	
N#Cc1ccc(/C=C/c2nc3ncccc3[nH]2)cc1	72176439	NHOZMXBAOBFJQM-BQYQJAHWSA-N	246.273	3.000	30	1	BFEF	
CC1=C2C[C@@]3(C)C(=CC(=O)C[C@@H]3C)C=C2OC1=O	95914113	UUHIOHRKWZKCRA-VXJOIVPMSA-N	244.290	2.689	30	1	BFEF	biogenic,in-vitro
C/C(=N\CCc1ccccc1)C1=C(O)CCC1=O	101565335	ZWKBAZUIPQSORY-LFIBNONCSA-N	243.306	2.865	30	1	BFEF	
C=CCCn1c(=O)oc2ccc(Cl)cc21	103167104	DKJXRDBQYPHUIM-UHFFFAOYSA-N	223.659	2.824	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)CC[C@H]12	238769771	QELPHSJDYAPDHF-BWYKCHFUSA-N	248.322	2.523	30	1	BFEF	
CC(NCc1ccco1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356621552	GVSUTPOSFVGGRI-RISCZKNCSA-N	245.322	2.888	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@@H]1CC[C@H](OC)O1	2356728790	VHOLSJRVSZUCOS-HZPDHXFCSA-N	242.318	2.833	30	1	BFEF	
CC/C=C\C[C@@H]1C(=O)C=C[C@H]1CC(=O)NC(C)C	40865627	VNYSVPHXOKQONC-IBPBTGAJSA-N	249.354	2.629	30	1	BFEF	
C/C=C\C#CC#CC/C=C/CCCOC(C)=O	238764397	LKCMSCBQNONMEP-CSWDMDPZSA-N	230.307	2.859	30	1	BFEF	
C=CC[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C	653751692	FMSURIWDTGAOEB-FIXISWKDSA-N	230.307	2.859	30	1	BFEF	
CC1=C(O)C[C@@H](Cc2ccccc2)C1=O	653847489	GWGQROXXNKCSLW-LLVKDONJSA-N	202.253	2.650	30	1	BFEF	
CC#Cc1ccc(OCCCc2c[nH]cn2)cc1	13781538	BQZUIABJTFOQMI-UHFFFAOYSA-N	240.306	2.793	30	1	BFEF	
CC1=CC(=O)[C@H]2[C@@H]3[C@@H]1[C@@]2(C)[C@@H](O)CCC3(C)C	14487366	OHOHYEGETNXOJK-WHRXGGIHSA-N	234.339	2.565	30	1	BFEF	
C=C(C)C(=O)c1ccc(O[C@@H](C)C(=O)O)cc1C	28713758	DVUROHDDGYRLOT-JTQLQIEISA-N	248.278	2.606	30	1	BFEF	
C=CCCSc1ncnc2c1cnn2CC=C	28894942	QYZHZPCRLRRRGU-UHFFFAOYSA-N	246.339	2.681	30	1	BFEF	
O=C(/C=C/c1ccc(-c2cccs2)cc1)NO	43069073	OAERDJLAFVBYLK-VMPITWQZSA-N	245.303	2.934	30	1	BFEF	
N#Cc1ccc(O)c2c(O)c3ccccc3nc12	58603220	MJEQNJLFHKEGRP-UHFFFAOYSA-N	236.230	2.671	30	1	BFEF	
CC1=CC(=O)/C(=C(O)/C=C/c2cccs2)C1=O	101065545	ORVBQHHHWLSBQK-JOKBTEAVSA-N	246.287	2.672	30	1	BFEF	
Cc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@@H]1[C@]2(C)O	238749027	UCPJRNGBCVLKTH-ZQDZILKHSA-N	232.323	2.723	30	1	BFEF	
C=C1CO[C@@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@]12O	1772574276	ZBMRWWPJIKJAJU-CJYSPXJISA-N	234.339	2.829	30	1	BFEF	
CC(=O)C=C[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C	2356810594	AZBQNLGUMHRVHL-IRUJWGPZSA-N	208.301	2.773	30	1	BFEF	
CCCCCCCC1=CC(=O)C=C(OC)C1=O	44305207	FVLYRFSEEUSOAL-UHFFFAOYSA-N	236.311	2.955	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O	238732447	PHSSFOKFPYJENE-QRTUWBSPSA-N	236.355	2.667	30	1	BFEF	
CC#C/C=C\C(=C\C=C/C(=O)OC)SC	238772926	FKRDQWBPJNCDPO-NCKVKMDVSA-N	222.309	2.542	30	1	BFEF	
C[C@@H]1O[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	586916955	JAKDGLFSHIVMPR-XUOSJQGZSA-N	233.658	2.548	30	1	BFEF	
C=C1CC[C@@H]2O[C@]2(CO)CC[C@@H]2[C@@H]1CC2(C)C	13383786	PUIHQHPNBOICHY-CXTNEJHOSA-N	236.355	2.909	30	1	BFEF	biogenic
C[C@H](/N=C(\NC#N)Nc1ccccc1)C(C)(C)C	13777067	BNIZYODSEJZOIY-NSHDSACASA-N	244.342	2.960	30	1	BFEF	
N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N)C3)c2c1	64453369	MBZJCLUPDBZVMZ-QWRGUYRKSA-N	225.295	2.634	30	1	BFEF	in-vivo
Cc1coc2c1CC[C@]1(C)O[C@@H]1C[C@H]1O[C@]1(C)C2	2356524610	LUEPGBCIUHFPLO-APIJFGDWSA-N	248.322	2.782	30	1	BFEF	
CC1(C)COC2=C(C1)C(=O)c1ccccc1C2=O	1638600	ULXYWPKYMYLJBG-UHFFFAOYSA-N	242.274	2.766	30	1	BFEF	biogenic
C[C@@H]1CC[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)O1	238765949	VHXSDDGLWSACCZ-GIPNMCIBSA-N	208.301	2.725	30	1	BFEF	
C/C=C/CCCCC1=C(C)C(=O)[C@@H]2CCN[C@@H]2O1	238771899	GANAFKWGNFNFRF-NTKLBGAHSA-N	249.354	2.932	30	1	BFEF	
C=C1CO[C@]23[C@@H](CC[C@]4(C)O[C@H]42)[C@@H](C)CC[C@H]13	2356423737	DMAQAYJMMDODRC-LKAWMXSOSA-N	234.339	2.925	30	1	BFEF	
C=C(C)[C@H]1CCC(C)=CC[C@@H](O)C(=C)[C@H](O)C1	2356574046	LEEGKLLLSOAIHN-RRFJBIMHSA-N	236.355	2.977	30	1	BFEF	
C=C(C)[C@@H]1CC(=O)c2cccc3c2[C@@H]1OC3=O	2356682361	SKINJSOWAIHVEO-GXFFZTMASA-N	228.247	2.677	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]12	12153820	WKKJGHCXVKEJNU-AHDPXTMNSA-N	238.371	2.747	30	1	BFEF	
C=C1CC[C@H](C(C)C)C2=C1CC[C@@](C)(O)[C@@H]2O	238776547	JNVKWYZQCUGBOL-KCPJHIHWSA-N	236.355	2.811	30	1	BFEF	
N#Cc1cccc2nc(C#Cc3ccccc3)[nH]c12	587953745	SFMMIJUYJXQBGL-UHFFFAOYSA-N	243.269	2.834	30	1	BFEF	
C#CC(=O)CCCCCCC/[N+]([O-])=N/C=C	1857565338	CRDGSWYCMFIHQE-YPKPFQOOSA-N	222.288	2.635	30	1	BFEF	
C#CC=CC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12	2356453667	GMUUWNYWYZRDII-MCIONIFRSA-N	203.329	2.829	30	1	BFEF	
C=CCC[C@@H]1OC(=O)c2c(OC)cccc21	2356850036	PZUFYUXNVZQDTO-JTQLQIEISA-N	218.252	2.873	30	1	BFEF	
O=C1C=Cc2c1csc2Br	1656430	SENZFQBCEOEZKS-UHFFFAOYSA-N	215.071	2.720	30	1	BFEF	
C=C1CC=C[C@@]2(C)CC=C(C(C)C)C(=O)[C@]12O	14452540	AYPBNCOWNGJMTJ-LSDHHAIUSA-N	232.323	2.795	30	1	BFEF	biogenic
C=C(C)[C@@H](C)c1c(O)c2ccccc2n(C)c1=O	14685269	JMBZNSBOSHLXFX-SNVBAGLBSA-N	243.306	2.924	30	1	BFEF	biogenic
C/C(=N\c1ccccc1C)C1=C(O)O[C@@H](C)C1=O	101512688	ARVIIFCESKIMFU-CNOAHFENSA-N	245.278	2.845	30	1	BFEF	
C/C(=N/CCc1ccc(O)cc1)C1=C(O)OCC1	102911259	ZAZPETOGWWLXNM-GDNBJRDFSA-N	247.294	2.586	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@H]2C1	238772208	ADOJPZPXLMKAGB-QPSCCSFWSA-N	236.355	2.668	30	1	BFEF	
CC(=O)C=Cc1cncc2c1CC[C@H]2C	2356423914	GFEIYWSBRLRYJI-SECBINFHSA-N	201.269	2.734	30	1	BFEF	
C=CCCC[C@@H](O)/C=C/C=C/C#CC#CC#CC	15270033	BOTZHDRJVZFZFH-CAUYNSQMSA-N	238.330	2.846	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@@H](CCC(=O)[C@H]2C)C1	100772082	JJZRURWGJILXRH-WLTAIBSBSA-N	206.285	2.527	30	1	BFEF	endogenous,in-man
Cc1cncc2nc(C#Cc3ccccc3)[nH]c12	587953365	JANMMGYUUISEKM-UHFFFAOYSA-N	233.274	2.666	30	1	BFEF	
C=C1C(=O)O[C@@H](CCCCCCCC)[C@H]1CO	1772628470	LEKUFNINSKUOGD-STQMWFEESA-N	240.343	2.827	30	1	BFEF	
O=C(Oc1ccccc1)[C@H]1O[C@H]1c1ccccc1	1762176	GBQMNXWHCORGMC-KBPBESRZSA-N	240.258	2.732	30	1	BFEF	
C#C[C@@H]1CC[C@@]2(C)C=CC(=O)C(=C)[C@@H]2C1	36448596	IGGHNQBLFKBHMD-DYEKYZERSA-N	200.281	2.737	30	1	BFEF	
CC1=CC(=O)/C(=C(O)\C=C\c2ccccc2)C1=O	155063764	DZCWMHWUNHNFIA-NBNRVVSYSA-N	240.258	2.610	30	1	BFEF	
C[C@@H]1CC=C2[C@@H]3[C@H]1C[C@H](O)[C@@]3(C=O)CC2(C)C	34428722	PDQCQIKOOSJLFX-UXJQQSFASA-N	234.339	2.565	30	1	BFEF	
C[C@]1(O)CCCc2c1[nH]c1ccc(C#N)cc21	64573135	IICQMRDIWOGNKM-AWEZNQCLSA-N	226.279	2.583	30	1	BFEF	
CCCCCCCCC[C@H]1OC(=O)C[C@H]1O	212020051	SGXZHQLDCQIVMV-VXGBXAGGSA-N	228.332	2.804	30	1	BFEF	
C=CCc1cccc2nc([C@H](N)C3CC3)[nH]c12	587255714	OJNGCXKZNNWWJG-GFCCVEGCSA-N	227.311	2.701	30	1	BFEF	
CC(=O)C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@@]123	2356426340	VESROWPDCSMBRM-YGTGSIHKSA-N	222.328	2.949	30	1	BFEF	
CN(C)C=Nc1ccc([N+](=O)[O-])c2ccccc12	263591162	GYPMYHHWJKLXEC-UHFFFAOYSA-N	243.266	2.969	30	3	BFEF	
CC[C@@H](C)[C@@]1(C)SC(O)=C(C)C1=O	101074685	BXDUBZQDISHBOW-LHLIQPBNSA-N	200.303	2.897	30	1	BFEF	
C=CCNC(=O)c1cc2cc(OC)ccc2s1	1772598739	ZGEVELHQNQJWCT-UHFFFAOYSA-N	247.319	2.826	30	1	BFEF	
O=C1/C(=C/c2cccnc2)Cc2ccc(O)cc21	1857536872	STOXLAHLFBJKEF-WUXMJOGZSA-N	237.258	2.610	30	1	BFEF	
O=C1/C(=C/c2ccccn2)Cc2cccc(O)c21	1857538151	BJVZQNYPFPXZOA-PKNBQFBNSA-N	237.258	2.610	30	1	BFEF	
N#CN=CN1CC=C(c2ccc(Cl)cc2)CC1	256009280	WOBQCEMCOHJZTJ-UHFFFAOYSA-N	245.713	2.938	30	3	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@@H](O)[C@@H]12	14453447	FRDLPOYYWWRSPZ-NFYUVWPLSA-N	248.322	2.522	30	1	BFEF	endogenous,in-man
COC(=O)c1cc(C(=O)C=C(C)C)ccc1OC	14489180	PHPCTTJFNKISSP-UHFFFAOYSA-N	248.278	2.631	30	1	BFEF	biogenic,in-vitro
Cc1[nH]c(=O)c(C#N)c2c1C[C@H](C(C)(C)C)CC2	27181246	FACOACPXMYNSPW-SNVBAGLBSA-N	244.338	2.706	30	1	BFEF	
N#Cc1cc(F)cc(C(=O)Nc2ccccc2)c1	58487812	MCCCAUONCIKYRV-UHFFFAOYSA-N	240.237	2.950	30	1	BFEF	in-vivo
N#Cc1ccc2c(C(=O)C3CC3)coc2c1	587277721	DMUJLAMRSJXIPX-UHFFFAOYSA-N	211.220	2.897	30	1	BFEF	
CC(C)[C@@]1(O)CC[C@@]2(C)O[C@H]2[C@@H]2[C@H](C)CC[C@H]21	2356543094	DWLXWYHSRSVUSR-LACSLYJWSA-N	238.371	2.987	30	1	BFEF	
C=C1C(=O)O[C@H](CCc2ccc(OC)cc2)[C@H]1C	3973618	KWPQFMJPZFKFOS-IINYFYTJSA-N	246.306	2.746	30	1	BFEF	
C=C(C(C)=O)[C@@H](O)c1ccc(C(F)(F)F)cc1	8689830	HJELZDZKWDSNEE-LLVKDONJSA-N	244.212	2.884	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(C)=O)CC[C@@H](C)[C@H]2C1	13311927	LFAYEJZQNPMJBD-HUGQBSPZSA-N	236.355	2.955	30	1	BFEF	biogenic
CC(C)(C)CNC1=CC(=O)c2ccccc2C1=O	34624625	ZSVSYRIJDYEGCQ-UHFFFAOYSA-N	243.306	2.585	30	1	BFEF	
C[C@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@]2(C)[C@@H]1O	40373642	USYWOLRCXBJNMO-BGJHODNPSA-N	234.339	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)[C@@]3(C)C[C@H]12	82051971	LVTIZGHHZIPRJO-YIKOMLBNSA-N	248.322	2.644	30	1	BFEF	
CC#CC#C/C=C/C=C\C=C\CCOC(C)=O	238737398	RCAYJMHUCWERRG-LCLZNPETSA-N	228.291	2.635	30	1	BFEF	
CC(=CC#Cc1ccoc1)C=C1C=C(C)C(=O)O1	2356436349	JETXPZHVLNJOBX-UHFFFAOYSA-N	240.258	2.964	30	1	BFEF	
O=C(O/N=C/c1ccccc1)c1ccccc1	3201498	OILVJUHCCAKJGC-RVDMUPIBSA-N	225.247	2.878	30	1	BFEF	in-vivo
C[C@H]1SC(O)=C(Cc2ccccc2)C1=O	13673282	OYIJZPNPLLHASR-MRVPVSSYSA-N	220.293	2.703	30	1	BFEF	
C#CC#CCC/C=C\C(=O)N/C=C\c1ccccc1	238740421	FXSONANSYAHAJU-UWBCJZLBSA-N	249.313	2.747	30	1	BFEF	
C[C@@H]1C[C@H]1c1[nH]c2c(C(=O)O)cccc2c1C#N	587637627	FICAESVRIWFXOB-GMSGAONNSA-N	240.262	2.861	30	1	BFEF	
COc1cc(O)c(C(=O)C=C(C)C)cc1OC	400334	OSURYTKHOFOPLA-UHFFFAOYSA-N	236.267	2.558	30	1	BFEF	biogenic
C=C(C)c1cc2c(o1)C(=O)c1occc1C2=O	13434600	DBKNCYAKAILRIR-UHFFFAOYSA-N	228.203	2.681	30	1	BFEF	biogenic
C/C=C/C=C/C(=O)c1cc(C=O)c(OC)cc1O	14488398	AOBDFCXCMVIAHU-VNKDHWASSA-N	246.262	2.528	30	1	BFEF	
C=C1C(=O)O[C@H]2C[C@H](C)C(C(=O)/C=C/C)=CC[C@H]12	14620383	XIDRVJKNRDJWII-NXKAYOJFSA-N	246.306	2.586	30	1	BFEF	
C=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)[C@H]3O[C@@]23C1=C	39020142	ZEPRHZPADLESTJ-YRKSKIDTSA-N	234.339	2.946	30	1	BFEF	
CC(C)CC1=C(O)C(=O)C2=C(CCCC2)C1=O	66103857	OIFDRMACNGIEQC-UHFFFAOYSA-N	234.295	2.867	30	1	BFEF	
O=C1[C@H]2O[C@]23CCCC[C@H]3[C@@H]1c1ccccc1	103288428	QQEHLVALVYPRFH-VIRABCJISA-N	228.291	2.681	30	1	BFEF	
C[C@@H]1C(=O)C=CC2=Cc3occ(C=O)c3C[C@@]21C	2356415298	GXTHEFYKQDZMPF-RFAUZJTJSA-N	242.274	2.813	30	1	BFEF	
C[C@H]1CCC[C@@H]2CC(=O)C([C@@H](C)O)=C[C@]12C	14493252	YAQFZWZUAZKHAL-ICUOPCATSA-N	222.328	2.709	30	1	BFEF	endogenous,in-man
Cc1coc2c1C[C@@]1(C)C(=CC(=O)C[C@H]1C)C2=O	15221282	RQQZTSDDGPRUER-RFAUZJTJSA-N	244.290	2.868	30	1	BFEF	biogenic
CCCCC(=O)C1=C(O)C(C)(C)C(O)=CC1=O	100071505	PJQMJSYIUUHNBS-UHFFFAOYSA-N	238.283	2.609	30	1	BFEF	
CC1=C2[C@H](O)C[C@]2(C)[C@@H]2CC(C)(C)C=C2C1=O	2356335201	VYCFKSRAXPXTML-UEKVPHQBSA-N	232.323	2.629	30	1	BFEF	
CC1(C)C[C@@H]2C(=O)C[C@@H]3O[C@@]3(C)CC[C@H]21	2356377834	NETQOOYQUZAJCL-PKCZLINISA-N	208.301	2.559	30	1	BFEF	
O=C1C=C[C@@](O)(CC=Cc2ccccc2)CC1	2356580169	MNSSTBQBMIUDKC-HNNXBMFYSA-N	228.291	2.740	30	1	BFEF	
CCCCc1ccc(N(O)C(C)=O)cc1	27717873	BKDAAACOFCQSSD-UHFFFAOYSA-N	207.273	2.771	30	1	BFEF	
C=CCn1ncc2c(SCCC)ncnc21	28894699	QEXMSHWLLDGZLA-UHFFFAOYSA-N	234.328	2.514	30	1	BFEF	
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1	59588638	RQHOQQOEZPFYTD-LXFSFDBISA-N	238.371	2.891	30	1	BFEF	biogenic,in-vitro
C/C=C/C#CC#C/C=C/COC(=O)/C(C)=C/C	238764041	IIAPMVVOZXWYMK-LMUXQWONSA-N	228.291	2.635	30	1	BFEF	
CC#Cc1nc2ccc(C(C)(C)C)nc2[nH]1	587952810	BRNBLMZQIRHZOR-UHFFFAOYSA-N	213.284	2.627	30	1	BFEF	
C=C[C@@H]1CC(C)(C)CC1=C1CO[C@@H]2OC(=O)C[C@@H]12	2356586839	PNOOHEYPHBCQQK-ISTVAULSSA-N	248.322	2.825	30	1	BFEF	
CC1=C2OC[C@H](C)c3ccc(C)c(c32)C(=O)C1=O	6071465	SYWTYRLIJCHSLJ-QMMMGPOBSA-N	242.274	2.625	30	1	BFEF	biogenic
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)NC(C)C	40865625	VNYSVPHXOKQONC-AGFGORMFSA-N	249.354	2.629	30	1	BFEF	
C=CCOc1ccc(OC)cc1CC=C	103285999	GYIGLGXOCHXJRL-UHFFFAOYSA-N	204.269	2.989	30	1	BFEF	
Cc1cc(C#N)ccc1-c1cnc2n1CCC2	1857638347	VPJKWSXKFXSEFW-UHFFFAOYSA-N	223.279	2.676	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)CC=C[C@@]1(C)O[C@H]21	2356638581	JZXSDRYCBMBAAB-RFNSYMJRSA-N	248.322	2.618	30	1	BFEF	
C=C[C@@H]1C[C@H](O)C(C)(C)Oc2cc(C)c(O)cc21	15268278	DYXGWEYZDXILMS-YGRLFVJLSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](C1)C(C)=CC(=O)[C@@H]2O	2356397883	JXSRBWGQUICCKU-DHMWGJHJSA-N	234.339	2.875	30	1	BFEF	
C#CC=CC[C@@H](O)[C@H](O)CC=CCCCCC	2356500257	SJGLRUGQQJDJDC-HUUCEWRRSA-N	236.355	2.814	30	1	BFEF	
C#CC=CC[C@@H](O)[C@@H](O)CC=CCC=CCC	2356549676	IAEFGPNTEIJHNJ-CABCVRRESA-N	234.339	2.590	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1	2356751232	WGKCHOCRVKQKKB-SCRDCRAPSA-N	248.322	2.810	30	1	BFEF	
C[C@@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@@H]21	2356827122	HNMSYVIJWBXPCX-NXEZZACHSA-N	222.328	2.711	30	1	BFEF	
N#C[C@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40901066	ORAGRYDIQROYBE-CYBMUJFWSA-N	226.279	2.582	30	1	BFEF	
N#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1	84689619	CQTXFPRATVIFMI-UHFFFAOYSA-N	240.212	2.631	30	1	BFEF	
CCCN(C)[C@H]1CCC2=C(CCCC2=O)C1	13973967	PPLKMZZVXLGMGV-LBPRGKRZSA-N	221.344	2.930	30	1	BFEF	
N#Cc1cc(Cl)c2[nH]c([C@H]3CCOC3)nc2c1	586912809	VYIYTBXMCKKIKT-QMMMGPOBSA-N	247.685	2.592	30	1	BFEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2[C@@H]2[C@H](CC1)[C@]2(C)CO	14443103	XJNJKJKMYNGWRW-PJDGIUQASA-N	234.339	2.566	30	1	BFEF	biogenic
C=C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	14583981	MVCNPXUMKZNDRO-OAHLLOKOSA-N	236.318	2.978	30	1	BFEF	biogenic
C=C1CC[C@@H](C(C)(C)O)C[C@@H]2[C@@H]1CC[C@@]2(C)O	15265089	BOHKTRDVMITGRB-RGCMKSIDSA-N	238.371	2.891	30	1	BFEF	
O=C(/C=C/c1cccc(O)c1O)c1ccccc1	28564766	FCBJFMXAMYKDOA-MDZDMXLPSA-N	240.258	2.994	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/C[C@H]12	238749161	JOEBJGMBYIYVJI-PWNRVCHISA-N	248.322	2.522	30	1	BFEF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(CO)C(=O)C2	2356527731	IFUIJDXZJFHBTH-ZLDLUXBVSA-N	236.355	2.957	30	1	BFEF	
CC(C)C1=C[C@H](O)[C@]2(C)CCC[C@H](C)[C@@]23O[C@H]13	2356560221	PWTLWGICDMCRKE-DJIJKHNZSA-N	236.355	2.907	30	1	BFEF	
CC1=CC[C@]2(O1)C(C)=CC(=O)CC2(C)C	13434462	PYBOFDINXIGETR-ZDUSSCGKSA-N	206.285	2.995	30	1	BFEF	endogenous,in-man
Cc1coc2c1C[C@]1(C)C(=CC(=O)C[C@@H]1C)C2=O	15221279	RQQZTSDDGPRUER-VFZGTOFNSA-N	244.290	2.868	30	1	BFEF	biogenic
N#C[C@H]1CC[C@@]2(N)c3ccccc3CC[C@@H]2C1	40655873	JHFOQJCVWOWXOY-LNSITVRQSA-N	226.323	2.727	30	1	BFEF	
C=CCC(C)(C)c1nc2cnccc2[nH]1	587954166	GNLKANDFUKWZAZ-UHFFFAOYSA-N	201.273	2.812	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CCC[C@]23O[C@H]3[C@@H]1O	2356463749	LDSBUIQUJBCVDB-ARSDKDGVSA-N	236.355	2.907	30	1	BFEF	
CC1(C)C[C@H]2C[C@@]2(C)C2=CC(=O)[C@@]3(C)O[C@@]23C1	13382372	MPKJWXWMWZURIW-MOZUYYIMSA-N	232.323	2.869	30	1	BFEF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C(=O)C[C@H]12	14619277	DUXBZCLJTPCFOX-ABAIWWIYSA-N	248.322	2.645	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)C[C@@H](O)[C@@H]12	107623793	PDEJECFRCJOMEN-FDTSKXNMSA-N	248.322	2.522	30	1	BFEF	
CC(=O)C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@@]123	2356426338	VESROWPDCSMBRM-JDCLNJACSA-N	222.328	2.949	30	1	BFEF	
C=C1CC[C@@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@H]1CO	2356630117	COFRFTFQFZXBFL-CXTNEJHOSA-N	238.371	2.748	30	1	BFEF	
CN(O)/C=C\C(=O)c1ccc2ccccc2c1	27329899	YNQDWKMJEHYPAV-HJWRWDBZSA-N	227.263	2.857	30	1	BFEF	
C[C@]12CC[C@H](O)C[C@]1(S)CC=C1CC[C@@H]12	27560953	CUUYETVQWIEUSK-WUHRBBMRSA-N	224.369	2.946	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@H]12	43510949	RYQABBMOWVCVPW-KVQQJBJPSA-N	248.322	2.762	30	1	BFEF	biogenic,in-vitro
C=C[C@@H](O)C#CC#CC=CC=CCCCC	2356470403	ZFRFUEUAQAPXBJ-OAHLLOKOSA-N	214.308	2.843	30	1	BFEF	
C=C(C)C1=CC(=O)C2=C(O[C@]13CO3)[C@H](C)CCC2	13396879	CMSREKPPETUFBI-MEBBXXQBSA-N	246.306	2.889	30	1	BFEF	biogenic
CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1	13642130	VQEFMIATWHWTNX-ZDUSSCGKSA-N	245.370	2.797	30	1	BFEF	
CC1=C[C@@H]2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)[C@@H]2CC1	40980661	CGBNIHVFQQVBKM-HKCMKHECSA-N	248.322	2.801	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@@H](CCC(=O)[C@@H]2C)C1	100772083	JJZRURWGJILXRH-QWRKXWFKSA-N	206.285	2.527	30	1	BFEF	endogenous,in-man
N#Cc1cccc2nc(-c3cccc(CN)c3)[nH]c12	587247104	VSTMXXKYBULGNM-UHFFFAOYSA-N	248.289	2.560	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)CC=C(C)CC[C@H]12	2356607275	SSRIXHPLUYPDEB-TZMCWYRMSA-N	246.306	2.730	30	1	BFEF	
CC1=C2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O	29474595	DCEFUYKVMXITER-GBOPCIDUSA-N	234.339	2.853	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C/CCC(=O)OC	238761629	FUGUVCKTBNVTCW-YYLUJUFHSA-N	228.291	2.635	30	1	BFEF	
CC#Cc1ccc(C#CC2=CC(=O)CS2)s1	13480230	QOSJIYBVBUWCMG-UHFFFAOYSA-N	244.340	2.671	30	1	BFEF	biogenic
C=C[C@@H]1CC(C)(C)CC1=C1CO[C@H]2OC(=O)C[C@@H]12	2356586837	PNOOHEYPHBCQQK-BFVZDQMLSA-N	248.322	2.825	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@@H]([C@H]3[C@H](C)C[C@@H]4O[C@@]413)C2(C)C	2356684059	LDDQBOJJVLRDTL-GYNPMNSCSA-N	234.339	2.661	30	1	BFEF	
C[C@H]1CCC/C(=C/[C@@H]2CCC[N+]2(C)C)C1=O	13554147	BXGGCUDENGKCBU-UYVMEVJISA-N	222.352	2.541	30	1	BFEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3C[C@@H]12	238737452	RYQABBMOWVCVPW-JOHWZMAUSA-N	248.322	2.762	30	1	BFEF	
C=C(C)[C@H]1Cc2c(ccc(OC)c2C(C)=O)O1	238755797	FPRRLQPKNNXEIL-CYBMUJFWSA-N	232.279	2.777	30	1	BFEF	
CC#CC#CC#C/C=C/C=C/C=C/[C@H](O)CCC	238764927	LWCCPJJHDSJJPO-CGAMFXDCSA-N	238.330	2.846	30	1	BFEF	
CC1=C2C(=O)C/C(C)=C\CC/C(C)=C/[C@H]2OC1=O	238789299	OQNQRVJAHDEKHV-YAQRXXSBSA-N	246.306	2.874	30	1	BFEF	
C=CCC(C)(C)c1nc2cncc(OC)c2[nH]1	587954477	WPBHQFWYQOERKW-UHFFFAOYSA-N	231.299	2.820	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O	2356669391	ZXYZUHNCINYSJG-HPEDKQMDSA-N	234.339	2.875	30	1	BFEF	
C[C@]12CC[C@H](O)C[C@]1(C#N)CC=C1CC[C@H]12	27559641	PBXWXLDOTGIFLF-DGAVXFQQSA-N	217.312	2.788	30	1	BFEF	
CCCCC[C@@H]1C(=O)C(Cl)=C[C@H]1CC(=O)O	40835848	LHCVFPRKRUQJTH-IUCAKERBSA-N	244.718	2.979	30	1	BFEF	
CC1=C2[C@H](O)[C@H]3CC[C@@H](C)[C@@]2(CC1=O)C3(C)C	100829671	BOBZQUWDNGGBHD-YWGZHDIYSA-N	234.339	2.709	30	1	BFEF	endogenous,in-man
C=C1CC=CC(C)(C)C[C@@H](O)C(C)=CC[C@@H]1O	299808748	QETDLTFNRYOLAT-UONOGXRCSA-N	236.355	2.977	30	1	BFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC#N)O2	587387984	YDMYESQTAYZXME-AWEZNQCLSA-N	244.294	2.605	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@H]1CCC[C@H](O)O1	2356547117	YYPYBGKXVLPILT-JKSUJKDBSA-N	242.318	2.569	30	1	BFEF	
C=C(C)CCOC(=O)C=Cc1ccc(O)c(O)c1	2356654539	APFXJJMDUXKKAG-UHFFFAOYSA-N	248.278	2.620	30	1	BFEF	
CC1=CC(=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@](C)(CO)C[C@H]12	2356721116	UVSPCYVKHYHCBU-MYYUVRNCSA-N	234.339	2.566	30	1	BFEF	
COc1ccccc1CC#Cc1ccco1	14652383	XGONQQKEWXTCLI-UHFFFAOYSA-N	212.248	2.882	30	1	BFEF	biogenic
C=CCN(Cc1ccc(Cl)nc1)/C(C)=N/C#N	103180719	XCLRBPNSFVYAEZ-MHWRWJLKSA-N	248.717	2.622	30	1	BFEF	
CC1(C)O[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238754391	FMHUWEFSLDQJGP-ALHFIFOXSA-N	236.355	2.597	30	1	BFEF	
C=C1CCC[C@@]2(C)[C@H]1C[C@@H](C(C)(C)O)C[C@H]2O	15208636	HBLPLOOINDMPIE-COMQUAJESA-N	238.371	2.891	30	1	BFEF	biogenic
C=C1[C@@H](C)C[C@H]2C[C@]1(C)CCC1=CC(=O)O[C@@]12O	40979914	SGZIOSXTKWBXTJ-HLHNXRDNSA-N	248.322	2.561	30	1	BFEF	
CC1(C)CCC[C@]2(C)OC1=CC(=O)CC[C@H]2O	86052752	DWVHINUKWZZGNV-RISCZKNCSA-N	238.327	2.580	30	1	BFEF	
CON=C(Cc1ccccc1C)c1cccnc1	253652243	WZTYNKJQYRVLGZ-UHFFFAOYSA-N	240.306	2.983	30	1	BFEF	
O=C1CCCC(=O)C1=CSc1ccccc1O	1857764141	KYUBRRGDPUAFTA-UHFFFAOYSA-N	248.303	2.690	30	1	BFEF	
C[C@]12CCCCC3=CC(=O)C=C[C@@]31OC(=O)CC2	203765713	UXYHGCGHLMBAGW-HUUCEWRRSA-N	246.306	2.708	30	3	BFEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]12	15208535	IQIYEUAODNEGQA-RYPNDVFKSA-N	238.371	2.747	30	1	BFEF	biogenic
C=C[C@@](C)(O)CC/C=C/CC/C=C(\C)CO	238739858	UZYQOQVQVNHEEQ-LEHJWURJSA-N	224.344	2.979	30	1	BFEF	
CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@H]2O	2356666141	UCCFSWQSMDQYHO-TZMCWYRMSA-N	218.296	2.549	30	1	BFEF	
CC=CC#CC#CC=CC=C[C@@H]1CC[C@@H](OC)O1	2356728788	VHOLSJRVSZUCOS-CVEARBPZSA-N	242.318	2.833	30	1	BFEF	
CCCCCCC[C@@H](O)[C@@H]1OC(=O)C=C1C	2356807480	XULMCPJKMRLAQN-DGCLKSJQSA-N	226.316	2.580	30	1	BFEF	
C=C(C)C1=CC(=O)C2=C(O[C@]13CO3)[C@@H](C)CCC2	13396883	CMSREKPPETUFBI-ZUZCIYMTSA-N	246.306	2.889	30	1	BFEF	biogenic
C[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C	138407642	PUPACQJMSZEBOJ-CEFVDNRUSA-N	232.323	2.917	30	1	BFEF	
CC[C@@H](c1ccccc1)[C@@H](CS)C(=O)O	26972365	POZMELQZYXUDDD-WDEREUQCSA-N	224.325	2.811	30	1	BFEF	
C=CC(C)(C)c1cc2cc(O)ccc2oc1=O	142108336	WMKDFUSWUSQPLH-UHFFFAOYSA-N	230.263	2.962	30	1	BFEF	
CC[C@H](C)[C@@H]1C(=O)C(C)=C[C@H]2CC=C(C(=O)O)[C@H]21	2356340643	UMNIESTYROBLJP-JAAHAHCPSA-N	248.322	2.825	30	1	BFEF	
C=CCCCCCCC(=CCC(=O)O)C(=O)O	2356634494	IQDBNCDDNJCNDB-UHFFFAOYSA-N	240.299	2.999	30	1	BFEF	
C=C1CC[C@H](O)[C@](C)(O)CC[C@@H]2[C@H]1CC2(C)C	14920745	XZTGVWRBZDBQLP-SFDCQRBFSA-N	238.371	2.891	30	1	BFEF	biogenic
Cc1coc2c1C[C@]1(C)C(=CC(=O)C[C@H]1C)C2=O	15221276	RQQZTSDDGPRUER-PSLIRLAXSA-N	244.290	2.868	30	1	BFEF	biogenic
C=C1C/C=C/C(C)(C)C[C@@H](O)/C(C)=C\C[C@@H]1O	34146959	QETDLTFNRYOLAT-QULUWVCYSA-N	236.355	2.977	30	1	BFEF	
C=CCc1cccc2nc(C[C@@H](C)N(C)C)[nH]c12	587190877	JIIDVYMMJZCNLS-LLVKDONJSA-N	243.354	2.784	30	1	BFEF	
C=CCCC=CC=CC#CC#C[C@@H](O)C=C	2356390014	OKLMJNJENBHQLD-HNNXBMFYSA-N	212.292	2.619	30	1	BFEF	
C=C[C@@H]1C[C@H](O)[C@H](C(C)(C)O)C[C@H]1C(=C)C	2356450357	QKVCTWTVHSDDGI-XQHKEYJVSA-N	224.344	2.523	30	1	BFEF	
C=C1CC[C@@H](O)[C@](C)(O)CC[C@@H]2[C@@H]1CC2(C)C	13383874	XZTGVWRBZDBQLP-RGCMKSIDSA-N	238.371	2.891	30	1	BFEF	
CC/C=C/C=C/[C@]1(C)OC(C[C@@H](C)O)=CC1=O	14721800	UPZFQAPMUIHLPL-HYYBVHCISA-N	236.311	2.522	30	1	BFEF	
N#Cc1ccc2c(c1)CC/C2=C/c1ncc[nH]1	100996916	FXOYAFMMJCSSTE-WQLSENKSSA-N	221.263	2.768	30	1	BFEF	
Cc1cc(C#N)ccc1[C@H]1CCc2cncn21	103231337	LQBBLIGVEXCCQK-CQSZACIVSA-N	223.279	2.599	30	1	BFEF	
CC1=CCCC[C@@H]1[C@@H]1O[C@@H](C)C=CC1=O	169318195	STOZPHLAYABICO-GVXVVHGQSA-N	206.285	2.645	30	1	BFEF	
C/C=C/C#CC#C/C=C/C=C\[C@H](O)CCC	263639185	ZUECWYDJLXPMNJ-CFRZBARISA-N	214.308	2.843	30	1	BFEF	
CCCc1[nH]c2c(C(=O)O)cccc2c1C#N	587637623	FDPJACYNYMTMHJ-UHFFFAOYSA-N	228.251	2.690	30	1	BFEF	
C=C1CCC[C@]2(C)CC=C(C(C)(C)O)C[C@]12O	2356791146	GLEXJZIATJHDBE-CABCVRRESA-N	236.355	2.955	30	1	BFEF	
N#Cc1c(O)nsc1Nc1ccc(F)cc1	28707465	BEGIBQXMSJWGHQ-UHFFFAOYSA-N	235.243	2.603	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CCC/C(C)=C/[C@@H](O)[C@H]12	238783990	SOKJNXZUHIWBPW-XQJULVJBSA-N	248.322	2.522	30	1	BFEF	
O/N=C\c1cc(-c2ccc(O)cc2)ccc1O	584905390	INQGQXOIWVULMW-ZSOIEALJSA-N	229.235	2.573	30	1	BFEF	in-vitro
CC[C@]1(C)O[C@@H]1CCC(C)=CCC(=O)OC	2356441218	JSORAKUVTJZTFV-YPMHNXCESA-N	226.316	2.844	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@@H]2C(C)(C)O	2356468067	PKCDWPUCZAGRDO-DLOVCJGASA-N	236.355	2.955	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@H](C)O[C@H]3C[C@H]12	2356624576	ZBERYTAFOQCJIP-HWLKSRQQSA-N	248.322	2.618	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\C[C@H]12	85692147	ACDBVOJKXAGTJM-YANFWSSLSA-N	248.322	2.762	30	1	BFEF	in-man
CCOC(=O)c1cc(C)c(/N=C/N(C)C)c(C)c1	101751981	VHWHGLOGGWBFHY-OQLLNIDSSA-N	248.326	2.702	30	1	BFEF	
C=C1CC[C@H](O)[C@@]2(C)CC/C(=C(/C)CO)C[C@H]12	146358626	WOUWIAPWHCZUBH-RQOPNEMTSA-N	236.355	2.813	30	1	BFEF	
C=C1C(=O)O[C@H](CCCCCCCC)[C@@H]1CO	1772628469	LEKUFNINSKUOGD-CHWSQXEVSA-N	240.343	2.827	30	1	BFEF	
CC[C@H](C)NC(C)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356485336	BTZAUNXBRRRYSC-GMOODISLSA-N	221.344	2.894	30	1	BFEF	
Oc1ccc(/N=C/c2cc(O)cc(O)c2)cc1	3986372	XZFRKTZPIMAWOE-RIYZIHGNSA-N	229.235	2.554	30	1	BFEF	
C=C(C)[C@@H]1CCC(C)=C[C@@H]1CC1=C[C@@H](O)OC1=O	14490453	VLAFIXDQHKFILT-XBFCOCLRSA-N	248.322	2.727	30	1	BFEF	biogenic
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H](O)[C@@H]12	15208606	FIUXTXZNWKOFPH-KYEXWDHISA-N	238.371	2.891	30	1	BFEF	biogenic
O=C(O/N=C\c1ccc(O)cc1)C1CCCCC1	16052308	YWZBYSBZDQWXGQ-GDNBJRDFSA-N	247.294	2.850	30	1	BFEF	in-vitro
C=C(C)[C@H]1C/C=C(/C)[C@@H](O)CCC2=C[C@H]1OC2=O	85854128	XJUHTEFWFCFCBI-PMMOVUOPSA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
Cn1ccnc1-c1[nH]c2cc(F)ccc2c1C#N	587636318	VWGXIWRJRYHQRV-UHFFFAOYSA-N	240.241	2.579	30	1	BFEF	
CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2O	2356666138	UCCFSWQSMDQYHO-GXTWGEPZSA-N	218.296	2.549	30	1	BFEF	
C/C(C=O)=N\Nc1cc(C)c2ccccc2n1	5552769	OWARTMUKWKUDNB-XNTDXEJSSA-N	227.267	2.530	30	1	BFEF	
O=C1C=C(c2ccccc2)c2ccccc2C1=O	13443868	YDYHFBSKZVOOSR-UHFFFAOYSA-N	234.254	2.884	30	1	BFEF	
N#Cc1cccc(-c2cn(-c3ccccn3)cn2)c1	13582326	IVWWFFMAUZALFG-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C=C[C@H](C)[C@@H]1OC(=O)c2cc(OC)cc(OC)c21	45194540	REDMJMNSWHJJAD-SDBXPKJASA-N	248.278	2.737	30	1	BFEF	
Cc1coc2c1C[C@H]1O[C@@]1(C)CC[C@@H]1O[C@@]1(C)C2	100780874	FNQFNSGVMLMZNV-XGUBFFRZSA-N	248.322	2.782	30	1	BFEF	endogenous,in-man
C=C1CCC[C@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@H]12	238764850	FUUSVPZQXDAJBK-TUVASFSCSA-N	238.371	2.892	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(C)[C@@H](N)C=O	2356368725	NALLLWRWJRRZFA-OFCKWRDGSA-N	247.382	2.777	30	1	BFEF	
C=CCCCCCCC#CC#C[C@@H](O)CC(C)=O	14454683	CAKBEWUFDNRUKL-MRXNPFEDSA-N	246.350	2.860	30	1	BFEF	biogenic
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@H]2C1	31161425	MXMPLGVCLCXRPF-KYOSRNDESA-N	248.322	2.969	30	1	BFEF	
Cc1ccc(-c2c(C#N)c(N)nc3c2CCC3)o1	34935103	WHNKUKRKJZVMIM-UHFFFAOYSA-N	239.278	2.593	30	1	BFEF	
C=C[C@@H]1OC(CCCCCCC)=N[C@H]1CO	43989662	XBNDSEPFWMXMHZ-RYUDHWBXSA-N	225.332	2.691	30	1	BFEF	
C#CCOc1cc(OCC=C)nc2ccccc12	49068879	WTAWSXDIMYTITA-UHFFFAOYSA-N	239.274	2.812	30	1	BFEF	
O=C(/C=C/c1ccc[nH]1)c1ccsc1	98084221	DISNJINQPBXMFW-ONEGZZNKSA-N	203.266	2.972	30	1	BFEF	
C=CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587954731	DTQSXOZHIVOESH-UHFFFAOYSA-N	231.255	2.935	30	1	BFEF	
CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1	34633620	IRHAIEVALGHVLW-NTEUORMPSA-N	235.283	2.706	30	1	BFEF	in-vivo
C/C=C/C#CC#C/C=C/C=C/CCCCO	238739063	PHPKHTGDNORAIS-MMOYHAHMSA-N	214.308	2.844	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)C=CC(C)C	2356388634	MBJNJZDFFRCPNJ-CQSZACIVSA-N	222.328	2.875	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3O)C2(C)C	2356532062	FIAWYYNJPDWZIX-NJMOYASZSA-N	206.329	2.996	30	1	BFEF	
CC1(C)[C@@H]2CC[C@H]1C(=O)[C@@]1(C=CC(=O)CC1)C2	5742297	SGDVJUNELXGLNJ-IFUGULHKSA-N	232.323	2.917	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C3CC(=O)C[C@@H]12	14619685	UARTZADUMKNODM-GZBFAFLISA-N	246.306	2.564	30	1	BFEF	biogenic
C=C1CC(c2ccc(NC(=N)N)cc2)CC(=C)O1	29210553	NPAMVCSBTBORNF-UHFFFAOYSA-N	243.310	2.913	30	1	BFEF	
C=C1C(=O)Oc2cc(OC)ccc2[C@H]1C(C)C	84687745	CKQOOEQYIWBWCO-ZDUSSCGKSA-N	232.279	2.910	30	1	BFEF	
C/C=C/C=C/C(=O)c1cc(C=O)c(O)cc1OC	238777083	FFGFTJPOWYYEIA-VNKDHWASSA-N	246.262	2.528	30	1	BFEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O	473086013	ZXYZUHNCINYSJG-BSLXNSKLSA-N	234.339	2.875	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C=O)[C@@H]2C[C@H](O)C[C@@H](C)[C@H]2C1	2356458116	GOELXXTWMYTHIT-OJVARPOJSA-N	236.355	2.811	30	1	BFEF	
C=C1C2=C(C[C@@](C)(CO)C2)C(=O)[C@@H](C)C12CC2	2356580088	LBQXFKODLSEJDY-YGRLFVJLSA-N	232.323	2.631	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](O)C(C)=CC[C@H]12	2356581081	JOEBJGMBYIYVJI-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C)[C@@H]2CC[C@H](O)[C@]3(C)O[C@]23C1	2356584465	FPAJRRSIWPSYOP-JLZCTACVSA-N	236.355	2.907	30	1	BFEF	
C=CC(C)=C[C@@]1(C)SC(O)=C(C)C1=O	2356704093	HGCGJTZCWZFGBT-LLVKDONJSA-N	210.298	2.983	30	1	BFEF	
N#Cc1cccc(NC(=S)c2ccccn2)c1	11409	JGGJCHBCBIVPKN-UHFFFAOYSA-N	239.303	2.741	30	1	BFEF	
CN[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1	38436442	OWJCWMVVFCUPBX-VXGBXAGGSA-N	239.322	2.895	30	1	BFEF	
C=CC(C)(C)c1nc2cc(C(=O)O)c(F)cc2[nH]1	587954424	UGCLOTHWBPMWQR-UHFFFAOYSA-N	248.257	2.864	30	1	BFEF	
CC(/C=C/C(=O)NO)=C\c1ccc(Cl)cc1	26494617	QTJGIAKMPQMBBB-BRTFRICFSA-N	237.686	2.805	30	1	BFEF	
Cc1cccc(C#Cc2cccc(C#N)c2)n1	28362342	FKODYULBKPINFM-UHFFFAOYSA-N	218.259	2.662	30	1	BFEF	in-vivo
CC1=C[C@@H]2[C@H](CC1=O)[C@](C)(O)CC[C@@H]2C(C)C	34521955	XZKNRQNOZWYUMT-UKTARXLSSA-N	236.355	2.955	30	1	BFEF	
C=C1C(=O)O[C@@H](C)C[C@@H]1c1ccc([N+](=O)[O-])cc1	45259399	WESMVXZGTWUUSN-UFBFGSQYSA-N	247.250	2.570	30	1	BFEF	
N#Cc1cc(Sc2ccccc2)cnc1O	95595580	KLOBHSFZQDLPNJ-UHFFFAOYSA-N	228.276	2.810	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@H]2C1	238748318	BIIOUOJJWZXURZ-NIFZNCRKSA-N	238.371	2.891	30	1	BFEF	
O=C(O)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1	1772613475	XBLGNDCWHVJPFW-VMPITWQZSA-N	241.246	2.609	30	1	BFEF	
C[C@@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)CC[C@H]12	1857631823	NJMDYVPPJYGZKV-WVGQAWGZSA-N	234.339	2.709	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@H](C)[C@H]2C1	2356694314	ZDQFHQGPMDPDNY-QFEQQRJNSA-N	238.371	2.747	30	1	BFEF	
C=C(C)[C@@H]1CCC2=COC=CC3=C2[C@@H]1OC3=O	14695974	WQBPKDLBMOJPGG-GXFFZTMASA-N	230.263	2.622	30	1	BFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C=CC(=C)[C@@H]12	15264779	WDYVHMKJEFMFGL-IHRRRGAJSA-N	228.291	2.937	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)CC(C)=CC[C@H]12	2356760547	UHWFCSMSFIQLQN-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
Cc1cc2oc(=N)c(C#N)c(C)c2cc1C	5832853	NWSCWFLDOLSGEB-UHFFFAOYSA-N	212.252	2.709	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(/C)CC[C@@H]12	14619444	WBBCIKNHTYTDRA-JZOZCYMHSA-N	248.322	2.810	30	1	BFEF	
CC(=O)C1=C2C=C(C)CC[C@H]2[C@H](C)CC1=O	154942452	JGGPAEFEKFAXSS-KOLCDFICSA-N	218.296	2.837	30	1	BFEF	
C[C@H]1CC(C)(C)[C@@H]2C=C(CC/C=C/C1=O)C(=O)O2	220731779	XIYOBOOUEFQHEN-QYAHAEFKSA-N	248.322	2.810	30	1	BFEF	
CC#CC#C/C=C1/CC/C(=C/C(=O)CC)O1	238751320	GZFXDLGKZZJFPF-IPLJFLPMSA-N	214.264	2.570	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](O)C=CC(=C)[C@H]2C1	14452404	GQPOONXHFROSAO-CXTNEJHOSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
CC(=O)C1=C[C@@]2(C)[C@@H](CCC(=O)[C@H]2C)C1	15200424	JJZRURWGJILXRH-YDEJPDAXSA-N	206.285	2.527	30	1	BFEF	in-man
C=CC[P@@]1(=O)O[C@H](C=C)C[C@H](C=C)O1	253677993	PEHQSRABCRAFIR-WDAIWFPHSA-N	214.201	2.912	30	1	BFEF	
SCc1cc2c3c(cccc3n1)CC2	587216812	NNBRWRSWONTYBG-UHFFFAOYSA-N	201.294	2.763	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)[nH]n1	587911978	APPPQNVUYCGKDP-UHFFFAOYSA-N	246.697	2.780	30	1	BFEF	
Cc1c(C#N)ccc([C@@](C)(O)C(F)(F)F)c1C	653858594	BJJHUSLTSXCGQZ-LLVKDONJSA-N	243.228	2.945	30	1	BFEF	
ON=C(Nc1ccccc1)Nc1ccccc1	5581578	ZMCHRPDADZKXBQ-UHFFFAOYSA-N	227.267	2.956	30	1	BFEF	
C=CC[C@H](OC(C)=O)c1ccc(OC(C)=O)cc1	28336612	FYEOMVMZJLXHAG-AWEZNQCLSA-N	248.278	2.792	30	1	BFEF	
Cc1ccc2cnc(-c3ccc(C#N)cc3)nc2n1	28826508	NTNUGRSOASXIMN-UHFFFAOYSA-N	246.273	2.872	30	1	BFEF	
CCOCCC/N=C1\Nc2ccccc2[C@H](C)N1	29131092	MLXCPRDCCIFANA-NSHDSACASA-N	247.342	2.545	30	1	BFEF	
N#Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3	38589908	IDSXKKJVMJVBRG-UHFFFAOYSA-N	234.262	2.528	30	1	BFEF	
Cn1c(C#N)ccc1-c1ccc2c(c1)CC[C@H]2O	45302413	YJOXGGIBRYUHOB-OAHLLOKOSA-N	238.290	2.543	30	1	BFEF	
CCCc1[nH]nc2c1[C@@H](CCC)[C@@H](C#N)C(=N)O2	169690869	CHYCAUSGQFXTHI-DTWKUNHWSA-N	246.314	2.755	30	1	BFEF	
CC[C@H](C)C1=CC(=O)[C@](C)(CC)C(=O)C1=CO	2356447914	JGBKZRJZYDCGRW-XPTSAGLGSA-N	236.311	2.969	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CCC[C@]23O[C@H]3[C@H]1O	2356463750	LDSBUIQUJBCVDB-MNQBEEPXSA-N	236.355	2.907	30	1	BFEF	
CC1=C2C[C@@H](C(=O)O)CC[C@]2(C)CCC1=O	2356569156	JVLXBFGSUGABQB-TVQRCGJNSA-N	222.284	2.557	30	1	BFEF	
C=C1CCC[C@]2(C)[C@@H](O)C=C(C(C)(C)O)C[C@@H]12	2356609412	YYKNLMBUHZDCCS-YDHLFZDLSA-N	236.355	2.811	30	1	BFEF	
C[C@@H]1C[C@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@@H]1O	29475921	USYWOLRCXBJNMO-SWMGHYKJSA-N	234.339	2.709	30	1	BFEF	
C/C1=C\CCC2=C[C@H](OC2=O)C(C)(C)/C=C\C1=O	31158838	CAHQQYHQUHYOGU-WGGPUXJNSA-N	246.306	2.730	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@]1(O)CC[C@@]3(C)O)C2(C)C	2356400024	NQLXWYSVHYWJDG-URFZWBKFSA-N	236.355	2.501	30	1	BFEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C[C@H](C)C(=O)C[C@H]12	2356432657	IEVRRNVEPZMZKC-LOWDOPEQSA-N	236.355	2.955	30	1	BFEF	
O=C1c2ccccc2Oc2ccccc2N1O	6583003	IYEXXADTHNOPNN-UHFFFAOYSA-N	227.219	2.828	30	1	BFEF	
CC#CCOC(=O)Nc1cc(Cl)ccc1O	27317992	HPFRKXBBRFOAPI-UHFFFAOYSA-N	239.658	2.617	30	1	BFEF	
C=C(CN(C)C)c1nc2cccc(Cl)c2[nH]1	587190508	KVLDZPCHOPBKBV-UHFFFAOYSA-N	235.718	2.791	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@H]2OC(=O)[C@@H](C)[C@H]2CC1	1857554624	WGKCHOCRVKQKKB-OUCADQQQSA-N	248.322	2.810	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2C1	2356420131	PSJVMHPTSMKIJY-BARDWOONSA-N	236.355	2.668	30	1	BFEF	
CC1=CC(=O)[C@@H]2[C@H](CC1)C(C)=CC[C@]2(C)C(=O)O	36476530	DCINKRWBIUZLJK-ZLDLUXBVSA-N	248.322	2.969	30	1	BFEF	
C#CCCC(=O)c1coc2cc(C#N)ccc12	587279259	QESTWQNGEQRNET-UHFFFAOYSA-N	223.231	2.901	30	1	BFEF	
Cc1cc(C#N)cc(C)c1-c1cccc2ncnn12	1222655451	RKMWDUWATTXHKI-UHFFFAOYSA-N	248.289	2.885	30	1	BFEF	
C=CC(C)(C)C(=O)C(=O)C=C(O)c1ccccc1	2356596660	PJGXSGJFZMMTHH-UHFFFAOYSA-N	244.290	2.936	30	1	BFEF	
O=C1/C(=C\c2c[nH]cn2)CCc2ccccc21	13746657	SEHNFQNDEFTGRO-XFFZJAGNSA-N	224.263	2.622	30	1	BFEF	
CC1(C)CC2=C(O1)[C@]1(CO1)c1ccccc1C2=O	40848106	OJRFSQGFMITKIW-HNNXBMFYSA-N	242.274	2.561	30	1	BFEF	
C=CCc1cc(O)cc2c1OC(C)(C)CC2=O	207711674	FTDULHPUAJUARR-UHFFFAOYSA-N	232.279	2.865	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)C	238735465	MBJNJZDFFRCPNJ-PSKZRQQASA-N	222.328	2.875	30	1	BFEF	
CC=C(C)C(=O)O[C@@]12C[C@@H](C(=O)C=C1C)C2(C)C	2356730280	UANGPELAXCRPMZ-NHYWBVRUSA-N	248.322	2.810	30	1	BFEF	
Cc1ccc2cnc(-c3cccc(C#N)c3)nc2n1	28826499	FSDZUZNDGIJUIP-UHFFFAOYSA-N	246.273	2.872	30	1	BFEF	
Cc1coc2c1C(=O)[C@]1(C)[C@H](C)CC[C@H]3O[C@]31C2	2356419468	TYRVJWYZYYPKEA-CJIMWGSBSA-N	246.306	2.901	30	1	BFEF	
CC1=C(C=C[C@H](C)O)C(C)(C)CCC1=O	2356436440	LWWWERIIOIAWQK-VIFPVBQESA-N	208.301	2.629	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H]([C@H](C)CO)C[C@H]1C(=C)C	2356444185	OABZSVYDZRHOAJ-CAEXGNQWSA-N	238.371	2.770	30	1	BFEF	
CC(=O)C=CC1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@@H]2C	2356519749	OJOBWKNNIJPJRN-RCCPXBDUSA-N	248.322	2.666	30	1	BFEF	
C=CCC=CCCCC[C@@H](O)[C@@H](C)NC(C)=O	2356692326	RCCSAUXDBVOEJR-TZMCWYRMSA-N	239.359	2.565	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)[C@@H](O)C=CC(=C)[C@H]2C1	14452405	GQPOONXHFROSAO-SFDCQRBFSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
CC(C)(C)NCCCON=C(C1CC1)C1CC1	28010861	PTCDWXYOVBUXJK-UHFFFAOYSA-N	238.375	2.957	30	1	BFEF	
C/C=C\C#CC#C/C=C\C=C/CCCCO	219786613	PHPKHTGDNORAIS-JGFRUSCUSA-N	214.308	2.844	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)[C@@H](C(C)C)C[C@@H]12	238737161	ALPLZNPUEYDVBY-GZBLMMOJSA-N	238.371	2.747	30	1	BFEF	
C/C=C\C#CC#C/C=C/C=C/[C@H](O)CCC	263639186	ZUECWYDJLXPMNJ-HNCLDJRNSA-N	214.308	2.843	30	1	BFEF	
N#Cc1ccc(-c2csc(CCCO)n2)cc1	587921618	LBOOAONLMCWTRL-UHFFFAOYSA-N	244.319	2.607	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C/C=C(\C)CC[C@@H]12	519138	WBBCIKNHTYTDRA-MVIAOVEKSA-N	248.322	2.810	30	1	BFEF	
Cc1cccc(C#Cc2cccc([N+](=O)[O-])c2)n1	28369214	PGFOPILFCBXMFO-UHFFFAOYSA-N	238.246	2.698	30	1	BFEF	
Cc1cc2ccc3c(c2o1)C(=O)C=CC3=O	169350646	RHLDUCBWFXQHQZ-UHFFFAOYSA-N	212.204	2.676	30	1	BFEF	
CC1=C2C(=O)C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2OC1=O	2356501054	MQTQYPAAVASRBY-KAKFMGRLSA-N	248.322	2.644	30	1	BFEF	
CC#CC#CC#C/C=C/C=C/CCCCC=O	15273965	XQXCMZKLSMQRRM-BNFZFUHLSA-N	224.303	2.888	30	1	BFEF	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1=O	238772570	XZKNRQNOZWYUMT-XFMPKHEZSA-N	236.355	2.955	30	1	BFEF	
CC(=O)O/N=C1/CCn2c1c(C)c1ccccc12	1857577687	XMYWIHFOPZLVRI-QINSGFPZSA-N	242.278	2.621	30	1	BFEF	
C=C1[C@H](O)C[C@@H]2[C@]3(C)C[C@H]3[C@H]3C[C@@]12C3(C)C	2356471300	OEBQIJYZRYBJPY-JCJKHTMNSA-N	218.340	2.996	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@]12C=C[C@@H](C)O2	2356520132	AYFBPOLMXLMEPR-MFKMUULPSA-N	206.285	2.645	30	1	BFEF	
C=C1C2=C(C[C@](C)(CO)C2)C(=O)[C@@H](C)C12CC2	2356580087	LBQXFKODLSEJDY-QMTHXVAHSA-N	232.323	2.631	30	1	BFEF	
C=CCC=CCCCC[C@H](O)[C@H](C)NC(C)=O	2356692324	RCCSAUXDBVOEJR-JSGCOSHPSA-N	239.359	2.565	30	1	BFEF	
C=C1CC[C@@H]2O[C@@H]2[C@H](O)C[C@@H]2[C@@H]1CC2(C)C	2356629030	PDHIVSXPZUBJAT-NJMOYASZSA-N	222.328	2.517	30	1	BFEF	
CC(C)(O)[C@H]1CC[C@@]2(C)C=CC(=O)C=C2C1	2356782745	KFDQDHUQXSNVFJ-HZMBPMFUSA-N	220.312	2.629	30	1	BFEF	
Cc1[nH]nc(O)c1/C=N/Cc1ccc(Cl)cc1	4728426	XRGAGOUEQDWGRB-VGOFMYFVSA-N	249.701	2.696	30	1	BFEF	
C=C(C)[C@@H]1CC2=C(O1)C(=O)c1occ(C)c1C2=O	13459114	NBEKXDAUYUYRQM-VIFPVBQESA-N	244.246	2.586	30	1	BFEF	biogenic
O=C1C=CC(=O)C1=C/C=C/c1ccc(Cl)cc1	72123094	RETWOLJOJDNDRN-OWOJBTEDSA-N	244.677	2.988	30	1	BFEF	
CC1=CCC(=O)C(C)=C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	1857554625	WGKCHOCRVKQKKB-SGMGOOAPSA-N	248.322	2.810	30	1	BFEF	
COc1ccc(C=CC(=O)C(F)(F)F)cc1	2356662530	UUEUIHMPHYBCFZ-UHFFFAOYSA-N	230.185	2.840	30	1	BFEF	
N#Cc1ccc(-c2ccc3nccn3c2)cc1	61905561	CJSSXYVPAYKRLB-UHFFFAOYSA-N	219.247	2.873	30	3	BFEF	
C=C1[C@@H](O)C=C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12	14452408	OLROVKXKIOIJDQ-GUIRCDHDSA-N	248.322	2.537	30	1	BFEF	biogenic
C=C(C)[C@H]1CCC2=COC=CC3=C2[C@@H]1OC3=O	14695976	WQBPKDLBMOJPGG-ZWNOBZJWSA-N	230.263	2.622	30	1	BFEF	biogenic
CC(=O)C1=C[C@@]2(C)[C@H](CCC(=O)[C@@H]2C)C1	15200422	JJZRURWGJILXRH-RLCGTCKNSA-N	206.285	2.527	30	1	BFEF	in-man
C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C=O)[C@@H]2OC	85546629	LWOXGOCDYCTVAW-MQLXINIDSA-N	220.312	2.583	30	1	BFEF	biogenic,in-vitro
CC(C)[C@H]1CCC(=O)C2=C1[C@@H]1O[C@]1(C)CC2	147305809	XUPOXAWUFYMMTR-BIGNPOOSSA-N	220.312	2.869	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)C/C=C\[C@@]1(C)O[C@@H]21	238767581	JZXSDRYCBMBAAB-KBZOLLCMSA-N	248.322	2.618	30	1	BFEF	
C[C@H]1CO[C@@]23C=C4C=C[C@@H](C)[C@@]4(C)C[C@]12O3	2356410408	KQKUUJCVSOPQBP-GPXIKIIXSA-N	218.296	2.660	30	1	BFEF	
Cc1nc(C#Cc2ccc(F)cc2)cs1	13680867	UUKQDEMVLZEXPO-UHFFFAOYSA-N	217.268	2.990	30	1	BFEF	in-vivo
C=CC[C@H](N)Cc1c[nH]c2ccccc12	1857541530	UQGIRGCHXZNMHC-NSHDSACASA-N	200.285	2.614	30	1	BFEF	
N#C/C=c1/c2ccccc2n2nc3ccccc3c12	31908734	YHSSELMFFNKMFD-XFXZXTDPSA-N	243.269	2.664	30	1	BFEF	
CC1=CC[C@@]2(CC1=O)[C@H](C(C)C)[C@H](O)C[C@H]2C	14442527	ADNFCKCPNFGLCH-GBOPCIDUSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C#CCN1CCc2ccccc2[C@H]1C1CC1	45284798	FNARPMAVPYODEZ-OAHLLOKOSA-N	211.308	2.629	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@@H]12	238731777	GDAPCCXIJOBGFV-NUITUPCLSA-N	248.322	2.522	30	1	BFEF	
CCCC[C@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2	238783657	QJDOLYBYQQTQAW-FZMZJTMJSA-N	236.311	2.788	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@H]2C1	2356420134	PSJVMHPTSMKIJY-TUVASFSCSA-N	236.355	2.668	30	1	BFEF	
C=C1[C@H]2CC[C@@]13[C@H](C)C(=O)[C@H](O)[C@@H](C)[C@]3(C)C2	2356656087	QDTSSRCDTBHKAG-FYPHCDFOSA-N	234.339	2.565	30	1	BFEF	
CCC#CCOCC(=S)Nc1ccccc1	7991682	UVJZDHGRQNYRIP-UHFFFAOYSA-N	233.336	2.856	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@]2(O)C1	238737935	VYURTLPOXNXZPV-RBSFLKMASA-N	236.355	2.813	30	1	BFEF	
C=CC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402925	IZWGITSWRSZICG-CQSZACIVSA-N	231.295	2.877	30	1	BFEF	
N#Cc1c(C2CC2)[nH]c2cc([N+](=O)[O-])ccc12	587647094	PPITZHLUCDVFEJ-UHFFFAOYSA-N	227.223	2.825	30	1	BFEF	
C=C[C@]1(C)C[C@H](O)[C@H]([C@@H](C)CO)C[C@@H]1C(=C)C	2356444187	OABZSVYDZRHOAJ-SBJFKYEJSA-N	238.371	2.770	30	1	BFEF	
C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21	3790769	VRRJFCMGNMFNOE-ZIAGYGMSSA-N	243.350	2.985	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC[C@@H]12	101674239	GDAPCCXIJOBGFV-LZQGXPBISA-N	248.322	2.522	30	1	BFEF	biogenic,in-vitro
C=C[C@@H](CCC)OCN1C=CN(C)/C1=C/N=O	135881432	ACQLIUULVWVTAM-AWPPVZKDSA-N	237.303	2.599	30	1	BFEF	
CC[C@]12CCC3=CC(=O)CC[C@@H]3[C@H]1CC[C@H]2O	253633783	NYNDTCWPKBQPCE-YJNKXOJESA-N	234.339	2.853	30	1	BFEF	
C#CCCOC(=O)/C=C/c1ccc(F)c(F)c1	473136511	SAOCVLNXKFKYTI-FNORWQNLSA-N	236.217	2.545	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(CO)CC[C@H]12	2356492765	CSWGBLVUKVWCOS-KGLIPLIRSA-N	248.322	2.523	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@](O)(C(C)C)C[C@@H]12	15208457	SWIPEIJPNVNEPT-XQLPTFJDSA-N	238.371	2.891	30	1	BFEF	biogenic
O=C(O)c1csc(NN=C2CCCCC2)n1	43020272	KZZZFKYWHUBWQZ-UHFFFAOYSA-N	239.300	2.573	30	1	BFEF	
CC(C)c1ccc2c(c1O)[C@@](C)(C#N)C2	222129374	VSTHAVFABKIOSM-CYBMUJFWSA-N	201.269	2.853	30	1	BFEF	
C=CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN	299853828	QOANYWUWQDIUIF-GXSJLCMTSA-N	237.730	2.967	30	1	BFEF	
CC1=CC[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@@H]2C(C)C	2356775840	OWUULLGACRJNPQ-BHPKHCPMSA-N	236.355	2.955	30	1	BFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1O	5492697	JNHKVMWTQCZYHK-FGBBUQKBSA-N	248.322	2.522	30	1	BFEF	
C/C=C\C#CC#CCCCOC(=O)CC(C)C	13433981	KWRUHFXUFNAAJG-PLNGDYQASA-N	232.323	2.939	30	1	BFEF	endogenous,in-man
C=C1CC[C@@H]2[C@@](C)(O)CC=C(C(C)C)[C@@]2(O)C1	33830040	USTNWHUHFGWSGY-ILXRZTDVSA-N	236.355	2.811	30	1	BFEF	biogenic,in-vitro
CC1(C)OC(/C=C/c2cccc(C#N)c2)=CC1=O	34463732	RKJKTGFXPLZQRD-VOTSOKGWSA-N	239.274	2.833	30	1	BFEF	
CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CC(=O)NC(C)C	40865631	VNYSVPHXOKQONC-QLQVPFRHSA-N	249.354	2.629	30	1	BFEF	
CC(C)=C1CC(C)(C)[C@H](O)[C@H]2C1=CC(=O)[C@@H]2C	2356326547	XLMGTEHJZGGSIZ-CUOATXAZSA-N	234.339	2.875	30	1	BFEF	
C=C1c2c(O)cncc2[C@H](O)[C@H]2CC(C)(C)C[C@@H]12	2356494306	ZBFRHZVDYBNICL-PKFCDNJMSA-N	245.322	2.900	30	1	BFEF	
N#Cc1ccc2c(C(=O)C(F)F)coc2c1	587277605	ADTPPGIJKAIRSI-UHFFFAOYSA-N	221.162	2.752	30	1	BFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]nc1C	587903472	GWBJBHGLBXNAEQ-UHFFFAOYSA-N	246.697	2.780	30	1	BFEF	
C=CCN1CC[C@@H]2c3c(O)cccc3CC[C@@H]21	26004509	NLAWPJROLJRPAW-STQMWFEESA-N	229.323	2.682	30	1	BFEF	
CC(=O)/C=C\C=C\C(=O)c1ccccc1	28230762	IQAAOWNKNYKFSN-ZPRNNRRZSA-N	200.237	2.571	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)C[C@H](O)C[C@H]2C=O	100778307	CEVNHRPKRNTGKO-CAEXGNQWSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
CCCCC#CC(=O)c1ccc(/C=C/C(=O)O)o1	219598203	RZGRQFVNPYQSLD-CSKARUKUSA-N	246.262	2.754	30	1	BFEF	
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(CO)CO	238746533	GDUPVLWBFYDTHE-ILXRZTDVSA-N	236.355	2.670	30	1	BFEF	
CC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]2CCC1=O	253632903	DCEFUYKVMXITER-VIRABCJISA-N	234.339	2.853	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C=C(C)CCC1=O)OC(=O)[C@@H]2C	2356418400	HVYUPLNMGNYFAM-DYEKYZERSA-N	248.322	2.810	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)C[C@H](C)[C@]2(C)C1	14450471	AHROGQKIGMNGTG-JLUCKKNBSA-N	234.339	2.875	30	1	BFEF	biogenic
C=CC(F)(F)[C@H](Cc1ccccc1)NC(C)=O	29547924	GZPRERVKBQINNQ-LBPRGKRZSA-N	239.265	2.555	30	1	BFEF	
C=CCN1CC[C@H]2c3c(O)cccc3CC[C@@H]21	13826533	NLAWPJROLJRPAW-OLZOCXBDSA-N	229.323	2.682	30	1	BFEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	14619392	FPCQVGOUFYTXFX-NHYWBVRUSA-N	246.306	2.889	30	1	BFEF	endogenous,in-man
C#CC#CCC/C=C/C=C\C(=O)N1CCCCC1	204821290	JGKXLHHRMGZICC-JXQIQDKBSA-N	241.334	2.528	30	1	BFEF	
CON=C1CCN2CC[C@@]3(CCCC3(C)C)[C@@H]12	2356507319	RLRGIDPTOZXDAP-OCCSQVGLSA-N	236.359	2.663	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O	34521087	XNORMQKITMTNGH-DRCTWCGVSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)C[C@@H](O)C[C@@H]2C=O	62611990	CEVNHRPKRNTGKO-VQJWOFKYSA-N	236.355	2.955	30	1	BFEF	in-man
C=C(CO)C1=C[C@@]2(C)C(=C(O)C1=O)CCC[C@H]2C	2356712220	UUASOSRWNPHZNZ-MEBBXXQBSA-N	248.322	2.682	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CC[C@@H]12	49072247	DFMMGRNYUNRZMT-ZQDZILKHSA-N	236.355	2.668	30	1	BFEF	
Cc1cc2c(cc1F)[C@@H](CCC#N)NCC2	962374854	MSLUBGFWNFRXDY-CYBMUJFWSA-N	218.275	2.625	30	1	BFEF	
C=C1CC[C@H]([C@H](C)CO)[C@@H]2C[C@@H](C)C(=O)C[C@H]12	2356735502	DITQGYNPDBFKPS-KSTCHIGDSA-N	236.355	2.812	30	1	BFEF	
CC1CCN(/C(S)=C2\C=CC=CC2=O)CC1	100436165	JFYFAIMBWYAWIB-QBFSEMIESA-N	235.352	2.555	30	3	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2C1	73197809	LGKGTMWCBFNQHP-RYPNDVFKSA-N	238.371	2.891	30	1	BFEF	
C/N=C(S)\N=N/c1c(O)[nH]c2ccccc12	102695936	LFMQSJKXWOAPPJ-YPKPFQOOSA-N	234.284	2.873	30	1	BFEF	
CC(=O)C=CC=CCCCCCC(=O)O	2356736709	KFIGYZLWIRFEEQ-UHFFFAOYSA-N	210.273	2.723	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@@]2(O)C1	2356844011	NRPHFDRHUSJRGP-TUVASFSCSA-N	236.355	2.811	30	1	BFEF	
CC(C)[C@H]1CC[C@@H]2C(=O)C=C(CO)CC[C@@]21C	84725711	VQENMSMKAXJEAT-UMVBOHGHSA-N	236.355	2.957	30	1	BFEF	
COc1ccc([C@H](CC#N)CC(C)=O)cc1	263621113	UZVHUQSCXULJKG-GFCCVEGCSA-N	217.268	2.672	30	1	BFEF	in-vitro
C[C@@H](C#N)c1cccc(-c2nc3ncc[nH]c-3n2)c1	587187853	LXJNNJHIUKQVAI-VIFPVBQESA-N	249.277	2.599	30	1	BFEF	
C=C[C@@H]1C[C@H](O)[C@@H](C(C)(C)O)C[C@H]1C(=C)C	2356450356	QKVCTWTVHSDDGI-VOAKCMCISA-N	224.344	2.523	30	1	BFEF	
C=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@]12O	14452504	GCSWZEMBYQPKIG-GJZGRUSLSA-N	246.306	2.625	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@@H]12	108122679	GDAPCCXIJOBGFV-TZPFULOFSA-N	248.322	2.522	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)C(=O)CO	238741700	QHWMCKMEWPWDIY-DWZYQQQCSA-N	236.355	2.957	30	1	BFEF	
C=C(C)[C@H]1C[C@H]2[C@@H](C)CC[C@@]2(C(C)=O)[C@H](O)C1	238746593	LFAYEJZQNPMJBD-RCXZEQIESA-N	236.355	2.955	30	1	BFEF	
N#Cc1ccc2nc(-c3cccc(CN)c3)[nH]c2c1	587246406	IFXOLGWWLHLHKC-UHFFFAOYSA-N	248.289	2.560	30	1	BFEF	
C=C1C(=O)C(C)=C(C)[C@@]1(O)CCCCC	1857591403	FPCKKRMRGKIOLB-ZDUSSCGKSA-N	208.301	2.773	30	1	BFEF	
C[C@@H]1CCCC(=NNc2ccccc2)C1=O	2356587248	DRTQOLPNQZMEPG-SNVBAGLBSA-N	216.284	2.844	30	1	BFEF	
N#C[C@H](Cc1ccc[nH]1)c1ccc([N+](=O)[O-])cc1	169329402	APRWOGYGQLJSCK-NSHDSACASA-N	241.250	2.773	30	1	BFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(CO)=C/C[C@H]12	238762814	XEAAWSHNKCFYSB-ILDKRJFYSA-N	248.322	2.523	30	1	BFEF	
C=CC(C)(C)c1nc2cc(C)cnc2[nH]1	587955053	JDHFEGGEUNLWIS-UHFFFAOYSA-N	201.273	2.730	30	1	BFEF	
C=C1CN(C)/C(=N/c2ccccc2)S1	1857585013	QLQAFLBWFCENKK-QXMHVHEDSA-N	204.298	2.866	30	1	BFEF	
CC(=O)C=CC1=C(C)CC[C@@H](O)C1(C)C	2356429147	LXYKLYXWNYMBKQ-GFCCVEGCSA-N	208.301	2.629	30	1	BFEF	
Cc1ccc2c(c1O)C(=O)C(=O)C(C(C)C)=C2	14485634	YKJHQHHXPDQXMH-UHFFFAOYSA-N	230.263	2.505	30	1	BFEF	biogenic
C=C1C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@H]3C[C@@H]12	15160623	RYQABBMOWVCVPW-WHXVNSBCSA-N	248.322	2.762	30	1	BFEF	endogenous,in-man
Cc1nccc2[nH]c(C#Cc3ccccc3)nc12	587953053	FMJZNNYNDJDXOZ-UHFFFAOYSA-N	233.274	2.666	30	1	BFEF	
CCc1cc(-c2ccc(C#N)n2C)ccc1O	1772644522	GITYZQPQLCEMEN-UHFFFAOYSA-N	226.279	2.832	30	1	BFEF	
C=CCCCCCCC=CC[C@@H](O)CN	2356797534	OBCQRCNRYPRVGP-CYBMUJFWSA-N	211.349	2.779	30	1	BFEF	
O=C1C=CC(O)(c2cccc3ccccc23)C=C1	6584190	ITXIUDRPLIRKEQ-UHFFFAOYSA-N	236.270	2.723	30	1	BFEF	
CC1=CC(=O)N(O)[C@@H](C2CCCCC2)C1	71789433	CLJFISYTVWVUGS-LLVKDONJSA-N	209.289	2.503	30	1	BFEF	
C=CC(C)(C)c1nc2cc(Cl)nc(C#N)c2[nH]1	587954168	GOKRTAMKDCWLJJ-UHFFFAOYSA-N	246.701	2.947	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@@H]2C	14714053	NGHJSKWBHDRUJT-GUTXKFCHSA-N	234.339	2.877	30	1	BFEF	biogenic
N=C(CS)NC[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1	299848754	JZVAMLBWJSTIKW-NGDQXYMTSA-N	238.400	2.555	30	1	BFEF	
C#CC=CC[C@@H]1CC[C@H](C)[C@@H]2CCCN12	2356453669	GMUUWNYWYZRDII-MJBXVCDLSA-N	203.329	2.829	30	1	BFEF	
CC1=CC(=O)[C@@]2(C)[C@H]3C[C@@](C)(CO)C[C@H]3C[C@H]12	2356721117	UVSPCYVKHYHCBU-RKEKIRQTSA-N	234.339	2.566	30	1	BFEF	
COc1ccccc1-c1cncc(/N=C(\C)O)n1	61898765	UJSAFIKLNCZIJA-UHFFFAOYSA-N	243.266	2.760	30	3	BFEF	
CN(C)CCCc1c[nH]c2ccc(C#N)cc12	13673544	LRAFIWLBFGAPRJ-UHFFFAOYSA-N	227.311	2.534	30	1	BFEF	
C=C(CO)[C@]1(O)CCC2=CCC[C@H](C)[C@]2(C)C1	15200453	HUNMNXDXOYNQBX-CQDKDKBSSA-N	236.355	2.813	30	1	BFEF	biogenic
C=CCCCC[C@@H](O)/C=C/C#CC#CC#CC	238735761	HAHFYKDCBFGSGJ-QJPKHSJYSA-N	226.319	2.680	30	1	BFEF	
CCCC[C@@H]1C(=O)C(C)=C(C)[C@]12CCC(=O)O2	238767881	QJDOLYBYQQTQAW-BXUZGUMPSA-N	236.311	2.788	30	1	BFEF	
C=CCc1cccc2nc([C@H](N)[C@@H](C)F)[nH]c12	587123406	JCVVNOSAMHTYQM-LDYMZIIASA-N	233.290	2.649	30	1	BFEF	
CN1CCCC1=Nc1ccc(Cl)cc1C#N	2356816587	DCWYGLKNYYYCSP-UHFFFAOYSA-N	233.702	2.967	30	1	BFEF	
C[C@@H]1CC[C@H](C(C)(C)O)C[C@H]2C1=CC(=O)[C@@H]2C	2356847585	OXURLMMPMKOJKK-HNCHTBHHSA-N	236.355	2.955	30	1	BFEF	
CC1=C2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@]2(C)CC1=O	34432725	MCUHUORHNRBSNW-BILRFKGYSA-N	234.339	2.709	30	1	BFEF	
CCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O	1857759651	GEZPUMOPKMBNPC-ZWRVYWDGSA-N	240.343	2.970	30	1	BFEF	
C=C(C)[C@@H]1C[C@H](C=O)[C@@H]2C[C@H](O)C[C@H](C)[C@@H]2C1	2356458120	GOELXXTWMYTHIT-ZYIYBEKCSA-N	236.355	2.811	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](O)C=CC(=C)[C@H]2C1	257428180	GQPOONXHFROSAO-BHPKHCPMSA-N	248.322	2.537	30	1	BFEF	endogenous,in-man
C=C1CC=CC(C)(C)C[C@@H](O)C(=C)CC[C@@H]1O	2356550202	LWOKOFIEKUJQMC-UONOGXRCSA-N	236.355	2.977	30	1	BFEF	
C/C(=N/O)c1ccc(-c2ccc(C#N)n2C)cc1	58534581	CANMFTOYTYGVPU-YBEGLDIGSA-N	239.278	2.762	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C(C)=O)[C@@H]2[C@H](C(C)C)C[C@H]1O	85887576	JNIVOKDEGVTPPC-GZBLMMOJSA-N	236.355	2.811	30	1	BFEF	in-man
N#Cc1c([C@H]2CCOC2)[nH]c2cccc(F)c12	587636007	WUDFEGQWNRNXCW-QMMMGPOBSA-N	230.242	2.683	30	1	BFEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@]1(O)CO	2356510399	XNIDYKVHDSECQN-SNPRPXQTSA-N	236.355	2.668	30	1	BFEF	
C=C1CCC[C@@H]2C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	72190072	NRZQOGGLSCASSP-FDYHWXHSSA-N	218.296	2.851	30	1	BFEF	in-vivo
C[C@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@]2(C)[C@H]1O	253634719	USYWOLRCXBJNMO-XNHWVXRISA-N	234.339	2.709	30	1	BFEF	
C=C1C(=O)O[C@H]2CC(C)=CCCC(CO)=CC[C@@H]12	2356475292	XEAAWSHNKCFYSB-KBPBESRZSA-N	248.322	2.523	30	1	BFEF	
O=C1/C(=C/c2ccncc2)Cc2cc(O)ccc21	13736278	BNEKOIAODQYJNM-KPKJPENVSA-N	237.258	2.610	30	1	BFEF	
C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21	13826504	ZRAGXRIXRXDXCR-UKRRQHHQSA-N	243.350	2.985	30	1	BFEF	
C=C1CC[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O	34892343	ZNMYSAIHYWXIRW-AHDPXTMNSA-N	238.371	2.747	30	1	BFEF	
CC[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1	587386111	IDRHGWUTJQITLU-AWEZNQCLSA-N	244.294	2.605	30	1	BFEF	
CC=CC(=O)[C@H]1C(C)=CC(=O)CC1(C)C	2356332370	CATMHDIEBOVJJJ-GFCCVEGCSA-N	206.285	2.693	30	1	BFEF	
C=C(C)c1oc2ccc(C(=O)CO)cc2c1OC	238763833	KCEFWLRCUZZVRV-UHFFFAOYSA-N	246.262	2.650	30	1	BFEF	
C=C[C@H](C)[C@@H]1[C@@H](O)C=C(C)C[C@@H]1CC(C)(C)O	2356736615	ALYKQEBAOLQDEG-CRWXNKLISA-N	238.371	2.913	30	1	BFEF	
Cc1cc(Cl)ccc1C=C1C(=O)C=CC1=O	49679114	VYQCGLSQVFJHIQ-UHFFFAOYSA-N	232.666	2.740	30	1	BFEF	
O=C(O)C[C@H]1CCC(=O)/C1=C/C1CCCCC1	1857765421	MUHRBAXTFVUBFC-OYGDSYQHSA-N	236.311	2.947	30	1	BFEF	
CC(=O)N(O)c1ccc2c(c1)-c1ccccc1C2	2015644	YHGHXQVATFJTAM-UHFFFAOYSA-N	239.274	3.000	30	1	BFEF	
COCC[C@@H](C#N)c1ccc(Cl)cc1	95872399	MCYSDIKWZUXELK-JTQLQIEISA-N	209.676	2.984	30	1	BFEF	
C=CCn1ccc(=O)c2ccc(Cl)cc21	103266878	VLLRPEYRMIVDJM-UHFFFAOYSA-N	219.671	2.841	30	1	BFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)CCC(=O)C(C)=CC[C@H]12	2356596945	YDOSHXAMLRSCKS-MRCXROJRSA-N	248.322	2.810	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]1O)[C@@H](C(C)C)CC[C@]2(C)O	34522100	UDOYEVPXAOVCET-RYPNDVFKSA-N	238.371	2.747	30	1	BFEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C\C[C@H]12	169360098	SXBRYRJLFAIQNM-INBULFADSA-N	248.322	2.522	30	1	BFEF	
COc1cccc(NC(C)=CC(C)=O)c1	2356305654	SRQPAVQDBFWIJL-UHFFFAOYSA-N	205.257	2.600	30	1	BFEF	
CCCCCCCCCCCC(=O)[C@@H](N)CO	85480706	GFRQGVULYBEAES-ZDUSSCGKSA-N	243.391	2.796	30	1	BFEF	in-vitro
CC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)C1=O	85996564	OTLNUMPEFWCDSV-AWEZNQCLSA-N	232.279	2.689	30	1	BFEF	
Cc1cccc(C)c1NC(=S)/N=C\N(C)C	100256480	RCEUKHCFPMGACT-JYRVWZFOSA-N	235.356	2.590	30	1	BFEF	
CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C	473090315	OJOBWKNNIJPJRN-ICBUKYEUSA-N	248.322	2.666	30	1	BFEF	
NC=C(C(=O)c1ccccc1)c1ccccc1	2356762858	YDNIQNBYTAIAJH-UHFFFAOYSA-N	223.275	2.869	30	1	BFEF	
C=C1Cc2occ(C)c2C(=O)[C@@]2(O)[C@@H](C)CC[C@H]12	14887508	CKDRPCYJCDMPFO-FIXISWKDSA-N	246.306	2.660	30	1	BFEF	endogenous,in-man
CC/N=C1/CCc2c1n(C)c1ccccc21	27657565	CPQGDUSUZAWNHC-QINSGFPZSA-N	212.296	2.934	30	1	BFEF	
CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@@]2(C)CO	34457787	FFODVFHYFVHCLI-ZENKMJSXSA-N	234.339	2.566	30	1	BFEF	biogenic,in-vitro
C/C1=C/CCC2=C[C@@H](OC2=O)C(C)(C)/C=C/C1=O	100265721	CAHQQYHQUHYOGU-CQWUURDCSA-N	246.306	2.730	30	1	BFEF	
C=CC(C)(C)c1nc2cncc(C)c2[nH]1	587954904	HMMVKEHVQQRFCP-UHFFFAOYSA-N	201.273	2.730	30	1	BFEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C)[C@]2(O)C1	1857647501	VBMYDYLKYYGDSL-AIEDFZFUSA-N	238.371	2.891	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@](C)(O)[C@H]2CC=C(C)[C@H]2C1	2356420132	PSJVMHPTSMKIJY-KBXIAJHMSA-N	236.355	2.668	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)[C@H](C(C)C)C[C@H]12	2356457841	ALPLZNPUEYDVBY-AIEDFZFUSA-N	238.371	2.747	30	1	BFEF	
C=C1CC[C@@H]2OC[C@@H]2CC[C@@H]2[C@H]([C@@H]1O)C2(C)C	2356672260	CLOLVAIUJCLYGF-MEBFFEOJSA-N	236.355	2.765	30	1	BFEF	
C#C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521260	DVDHIAVXYMGJDD-MRXNPFEDSA-N	240.302	2.923	30	1	BFEF	
CCC=CC(=O)CCc1ccc(O)c(OC)c1	2356400243	UVMIENUNWLNKDK-UHFFFAOYSA-N	234.295	2.869	30	1	BFEF	
CCCCOc1ccc(CN(O)C(C)=O)cc1	29565392	BCHXYFXDCYEGIJ-UHFFFAOYSA-N	237.299	2.603	30	1	BFEF	
C=C(C)CCOc1ccc(C(C)=O)c(O)c1	72107276	ZNDRTUVSOVWOAW-UHFFFAOYSA-N	220.268	2.940	30	1	BFEF	
C=C1CC[C@@H]2[C@@](C)(O)CC[C@@H](C(C)C)[C@]2(O)C1	238734649	AHNGXHRYFGQWSL-LJISPDSOSA-N	238.371	2.891	30	1	BFEF	
C#Cc1cccc(-c2nc3ccc(CO)cc3[nH]2)c1	586881250	VJHBCULYQWQHSV-UHFFFAOYSA-N	248.285	2.704	30	1	BFEF	
C=C[C@H]1C[C@H](C(C)(C)O)Oc2cc(C)c(O)cc21	15268293	USPLMZMYYNDHOT-IINYFYTJSA-N	248.322	2.892	30	1	BFEF	endogenous,in-man
C=C1C(=O)Oc2cc3c(cc2[C@H]1C(C)C)OCO3	84712201	AJMIHEKBIDGVBV-ZDUSSCGKSA-N	246.262	2.630	30	1	BFEF	
CC1(C)CCC[C@@]2(C)[C@@H]3O[C@@H]3[C@](C)(O)[C@@H]3C[C@]312	238774240	VUFWILDZFAZJRZ-IHOPTDDCSA-N	236.355	2.741	30	1	BFEF	
O=C1C2=C(CCCCC2)[C@@H]2CCCC[C@@]12O	1634598	UMFAPXWKPZXOEO-JSGCOSHPSA-N	220.312	2.751	30	1	BFEF	
C=C1CCC(=O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]12	15208436	GCPDRNZIBLNTCH-NGFQHRJXSA-N	236.355	2.955	30	1	BFEF	biogenic
O=C1/C(=C/c2ccccn2)Oc2ccccc21	33676307	IEFDPYWCAGCSSU-LCYFTJDESA-N	223.231	2.698	30	1	BFEF	
C=C1CCC[C@@]2(C)[C@H]1CC(C(C)(C)O)=C[C@H]2O	238741602	YYKNLMBUHZDCCS-GUTXKFCHSA-N	236.355	2.811	30	1	BFEF	
C=CC(C)(C)c1nc2ccc(C)nc2[nH]1	587956180	YUTSASOETMOFEF-UHFFFAOYSA-N	201.273	2.730	30	1	BFEF	
C[C@@H]1C[C@@H]2O[C@@]23[C@@]12CC[C@@H](C2)C(C)(C)[C@@]3(C)O	2356340742	WYVWDOLLHTZPHQ-BIDNSIISSA-N	236.355	2.741	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CCC[C@]23O[C@@H]3[C@H]1O	2356463752	LDSBUIQUJBCVDB-YXJLRHLOSA-N	236.355	2.907	30	1	BFEF	
CC1=C(/C=C/[C@@H](C)O)C(C)(C)CCC1=O	14487664	LWWWERIIOIAWQK-VUHVRTRXSA-N	208.301	2.629	30	1	BFEF	biogenic,in-vitro
C#CCN(C)CC(=C)c1ccc(F)c(F)c1	213910089	LTZFPZKSCAUCGB-UHFFFAOYSA-N	221.250	2.543	30	1	BFEF	
CC=CC1=CC(=O)[C@@](C)(C=CCC[C@H](C)O)O1	2356868915	XFUAVRYAHSXKSP-SMDDNHRTSA-N	236.311	2.522	30	1	BFEF	
Cc1coc2c1C[C@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)C2	14773419	FNQFNSGVMLMZNV-YJNKXOJESA-N	248.322	2.782	30	1	BFEF	endogenous,in-man
N#C[C@@H]1CN1C(=O)Nc1cccc2ccccc12	27559615	WTPBNYGXGYMXNL-VCQTYVLVSA-N	237.262	2.579	30	1	BFEF	in-vivo
C#CCN(C)CC(=C)c1ccc(F)c(C)c1	299844644	NDIPGZLFRQVOON-UHFFFAOYSA-N	217.287	2.712	30	1	BFEF	
Cc1c(O)ccc(-c2ccc(C#N)n2C)c1C	1772652319	IITPEARHXAJQIU-UHFFFAOYSA-N	226.279	2.886	30	1	BFEF	
CC(=O)C=C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C	2356810595	AZBQNLGUMHRVHL-SUZMYJTESA-N	208.301	2.773	30	1	BFEF	
CC1=CC(=O)CC(C)(C)[C@@]12C=C[C@H](C)O2	38435224	AYFBPOLMXLMEPR-GXFFZTMASA-N	206.285	2.645	30	1	BFEF	
CC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)CC[C@H]21	40873099	CAKPDQJXCRCUCR-FTQJZPFOSA-N	238.371	2.989	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)C[C@H](O)C[C@H]2C=O	100778309	CEVNHRPKRNTGKO-YYFQZIEXSA-N	236.355	2.955	30	1	BFEF	endogenous,in-man
C#CCCCCC[C@H]1c2c(cnn2C)CCN1C	963953998	FPZPVMXWEPTKBA-AWEZNQCLSA-N	245.370	2.533	30	1	BFEF	
CC1(C)C[C@H]2[C@@H]1CC[C@]1(C)O[C@H]1CC[C@H]2O	2356536251	SBEAPGVVWPHQSD-HNRZYHPDSA-N	224.344	2.741	30	1	BFEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@]12CCC(C)=CC2=O	2356657094	USJISHADPLZERF-KCQAQPDRSA-N	234.339	2.877	30	1	BFEF	
C/C(=C\C(=O)C(=O)NC(C)(C)C)c1ccccc1	72170755	SABKCDVDEUNSGN-ZHACJKMWSA-N	245.322	2.574	30	1	BFEF	
COC(=O)C/C=C/C#Cc1ccc(C)s1	238757928	YNFTUYMCRKAULE-HWKANZROSA-N	220.293	2.527	30	1	BFEF	
CC[C@@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1	1857652696	BJNUJUWGHNPYJA-URWSZGRFSA-N	247.294	2.637	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@H](O)[C@@H]2O)C1	2356596032	BUOBNMBIUOBBCC-UQOMUDLDSA-N	236.355	2.811	30	1	BFEF	
CC1=C2[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]2(C)CC1=O	14947798	MMEMHQYXRHYMDN-FTGAXOIBSA-N	232.323	2.917	30	1	BFEF	biogenic
C#C/C=C\C[C@@H]1CC[C@@H](C)[C@@H]2CCCN12	35993960	GMUUWNYWYZRDII-GMJRGKAPSA-N	203.329	2.829	30	1	BFEF	
C=CC[n+]1ccn(Cc2cc3ccccc3o2)c1	96930245	WIBFSKMWTDTFGF-UHFFFAOYSA-N	239.298	2.756	30	1	BFEF	
C=C(F)COc1ccc(F)cc1[C@@H]1C[C@H]1CN	299854163	VGIMAPIGKWUQIJ-GXSJLCMTSA-N	239.265	2.750	30	1	BFEF	
C=CCN1CC[C@H]2c3cccc(O)c3CC[C@@H]21	13826535	MHHLELSXRBTNRD-JSGCOSHPSA-N	229.323	2.682	30	1	BFEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)C[C@H](O)C[C@@H]2C=O	62611981	CEVNHRPKRNTGKO-SBJFKYEJSA-N	236.355	2.955	30	1	BFEF	in-man
CCCCCC/C=C/CCOS(=O)(=O)O	85947835	WSBCIWCIAPMFLY-BQYQJAHWSA-N	236.333	2.723	30	1	BFEF	in-vitro
C=CCC(C)(C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587954297	NROJKHXEJDCPAR-UHFFFAOYSA-N	246.270	2.720	30	1	BFEF	
C#CCNCc1coc(-c2ccccc2Cl)n1	72100875	JQAGNFQDUCSPMF-UHFFFAOYSA-N	246.697	2.718	30	1	BFEF	
N#C[C@H](c1ccccn1)c1nc2ccccc2[nH]1	5594058	VFXXZVZZYCCKAQ-SNVBAGLBSA-N	234.262	2.613	30	1	BFEF	
C=C(CO)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1	84671762	FPGPQYSZUYXEAO-YWPYICTPSA-N	234.339	2.877	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12	36405886	WKKJGHCXVKEJNU-QMIVOQANSA-N	238.371	2.747	30	1	BFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C/C=C(/C)CC[C@H]12	238737141	WBBCIKNHTYTDRA-MTGUIYTKSA-N	248.322	2.810	30	1	BFEF	
C=C1C[C@@H](O)C=C(C)[C@@H]2[C@@H]1CC[C@@H](O)C2(C)C	15262476	BQBQOPFBRCPZOA-AAVRWANBSA-N	236.355	2.667	30	1	BFEF	
C/N=C(/Cc1ccc2cc(C)ccc2c1)NC	29416982	HAZIAEDYPXQLPS-UHFFFAOYSA-N	226.323	2.938	30	1	BFEF	
COc1ccc(/C=N\c2ccncc2)cc1O	103275601	NUERNUQXPVRJMA-DHDCSXOGSA-N	228.251	2.546	30	1	BFEF	
C=C1[C@H]2CC[C@@H]([C@@H]2OC)[C@@]1(C)CCC=O	2356353221	JWXGUOJEQFYZNG-XQHKEYJVSA-N	208.301	2.583	30	1	BFEF	
C=CCCC[C@H]1O[C@@H]1C=CC#CC#CC#CC	2356761658	TWFPPJZBGHLAMD-HZPDHXFCSA-N	224.303	2.696	30	1	BFEF	
O=C1CCCC(O)=C1C(=O)C1CCCCC1	26376837	WHYAXYZSHRZBGT-UHFFFAOYSA-N	222.284	2.701	30	1	BFEF	
Cc1cccc(C#CCN(C)c2ccccc2)n1	34519652	UFBHHFPCEQVCFD-UHFFFAOYSA-N	236.318	2.878	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@@H](N)C=O	2356368726	NALLLWRWJRRZFA-WKCORYFBSA-N	247.382	2.777	30	1	BFEF	
O=C(/C=C/c1ccccc1)c1occc1O	103176780	INKCLTCYUQJTCE-VOTSOKGWSA-N	214.220	2.881	30	1	BFEF	
N#Cc1c(C(F)F)[nH]c2c(C(=O)O)cccc12	587637678	NLWQSKKMKPZNGP-UHFFFAOYSA-N	236.177	2.675	30	1	BFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@H]2[C@@H]1CC2(C)C	2356395967	YYCODSJFNVTWKN-RFQIPJPRSA-N	236.355	2.667	30	1	BFEF	
C[C@@H]1C(=O)C[C@@H]2[C@H]([C@H]3[C@H](C)C[C@@H]4O[C@@]413)C2(C)C	2356684062	LDDQBOJJVLRDTL-IFAKLBSASA-N	234.339	2.661	30	1	BFEF	
CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c12	13673557	BKQSBMKFNNGLCD-NEPJUHHUSA-N	239.322	2.705	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(CO)=C[C@H]21	14445051	YVVIBTNZHLXHRV-PYJNHQTQSA-N	234.339	2.733	30	1	BFEF	biogenic
CCCCCCCCOCn1cc[n+](C)c1	103168429	HGDHMWNAOWKDTF-UHFFFAOYSA-N	225.356	2.647	30	1	BFEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc[nH]1	103216938	RDZZZADNNPRXEZ-VMPITWQZSA-N	242.234	2.819	30	1	BFEF	
C#CCCCCN1C=CC=C/C1=C\N=O	213291531	QUWADLGXPRXKNF-VAWYXSNFSA-N	202.257	2.783	30	1	BFEF	
C=CC[C@@](C)(N)c1nc2ccc(F)c(F)c2[nH]1	587257914	QTNZWJXSUSYQGQ-GFCCVEGCSA-N	237.253	2.591	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)CC(C)=CC[C@H]12	2356760550	UHWFCSMSFIQLQN-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
Cc1ccc2c(c1)CC[C@@H]1[C@H](C)C(=O)C=CN21	27200723	WCPYNROBHCBVBH-WCQYABFASA-N	227.307	2.849	30	1	BFEF	
CCOC(=O)CO/N=C(C)/C=C/c1ccccc1	49088193	XPXMPFKNULUKCP-MKQCFFQWSA-N	247.294	2.655	30	1	BFEF	
N#CCCCc1c[nH]c2ccc(C(=O)O)cc12	95605565	PJSIFUPXBQSVOR-UHFFFAOYSA-N	228.251	2.712	30	1	BFEF	
Cc1cc(/C=C/C(=O)/C=C/c2ccccn2)no1	1857646677	SKFFZDBDONNBLP-KQQUZDAGSA-N	240.262	2.674	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@H]2C(=C(C)C(=O)C[C@@H]2O)C1	2356402247	CJYUTPXYHGLSIV-GYSYKLTISA-N	220.312	2.629	30	1	BFEF	
CC1(C)[C@@H]2C=CC(=O)CCC=C(CO)CC[C@H]21	2356520887	CCKOKTXAGCPTTB-ZIAGYGMSSA-N	234.339	2.877	30	1	BFEF	
CC1(C)CC[C@]2(C)C[C@@H]3CC(=O)C(CO)=C3[C@@H]12	2356655860	NTWAILWJIBFQKE-DYQSUWPFSA-N	234.339	2.711	30	1	BFEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@H]2C)C[C@H]1O	2356669392	ZXYZUHNCINYSJG-KAOXEZKKSA-N	234.339	2.875	30	1	BFEF	
C=C(C)[C@H]1Cc2c(ccc(OC)c2[C@@H](C)O)O1	238745353	BBNYZQOGGJAJOL-NOZJJQNGSA-N	234.295	2.628	30	1	BFEF	
O=C(/C=C/c1cncs1)/C=C/c1cncs1	473123302	VELACHJBQJHIPH-ZPUQHVIOSA-N	248.332	2.895	30	1	BFEF	
CC#Cc1nc2cccc(OC(F)(F)F)c2[nH]1	587952677	ARZXMLZEDOCFDH-UHFFFAOYSA-N	240.184	2.833	30	1	BFEF	
CC(C)=CC(=O)C[C@@]12C[C@@H](C[C@H](O)[C@H]1C)[C@@H]2C	2356553707	BNPKNKLQDUQNLJ-SIJPQNPESA-N	236.355	2.955	30	1	BFEF	
CC1=C2C[C@H](C(=O)O)CC[C@]2(C)CCC1=O	2356569155	JVLXBFGSUGABQB-NOZJJQNGSA-N	222.284	2.557	30	1	BFEF	
C/C=C/C=C/C(=O)c1c(C)c(O)c(O)c(C)c1O	14710945	HTOGTGFTMLQGFO-YTXTXJHMSA-N	248.278	2.735	30	1	BFEF	
CC1=C2[C@@H](O)[C@H]3CC[C@H](C)[C@@]2(CC1=O)C3(C)C	104382235	BOBZQUWDNGGBHD-RJXOXQKTSA-N	234.339	2.709	30	1	BFEF	endogenous,in-man
Oc1ccccc1/C=N/Cc1ccccc1O	105445297	UASXFKHZBZLKLY-OQLLNIDSSA-N	227.263	2.717	30	1	BFEF	
N#Cc1ccc(-n2cc(-c3ccccc3)nn2)cc1	141310807	JHTCUQZQGIDRNX-UHFFFAOYSA-N	246.273	2.806	30	1	BFEF	
C=C1CC[C@@H]2OC[C@@H]2CC[C@@H]2[C@H]([C@H]1O)C2(C)C	2356672262	CLOLVAIUJCLYGF-VJTDZRGJSA-N	236.355	2.765	30	1	BFEF	
C=C[C@]1(C)C[C@@]2(O)OC(=O)C(C)=C2C[C@@H]1C(=C)C	14449931	SZSKOUUYIBMAJD-KCPJHIHWSA-N	248.322	2.727	30	1	BFEF	biogenic
C=CCc1cccc2nc([C@H](N)[C@H](C)F)[nH]c12	587123403	JCVVNOSAMHTYQM-GZMMTYOYSA-N	233.290	2.649	30	1	BFEF	
CC#Cc1nc2cc(Cl)c(F)c(F)c2[nH]1	587953768	REAZEJXVIPONAV-UHFFFAOYSA-N	226.613	2.866	30	1	BFEF	
C=C(C)CN1Cc2cccc3ncn(c23)C[C@@H]1C	5930163	LXRBWQGTGKCMFG-LBPRGKRZSA-N	241.338	2.817	30	1	BFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)C[C@H](O)[C@@H]12	2356288245	ZDTSAKHTRJQQTI-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
CC=CC#CC#CC=CCC[C@H](O)CC	2356549336	YVEIHDLHFDAKNB-CQSZACIVSA-N	202.297	2.677	30	1	BFEF	
C=CCOC=Cc1ccc(OC)c(OC)c1	2356643911	LLOQMOYWWWKULV-UHFFFAOYSA-N	220.268	2.877	30	1	BFEF	
Cc1ccc2c(n1)CC(C)(C)C/C2=N\O	13114122	QHQDIDIONQYSLD-SDNWHVSQSA-N	204.273	2.541	30	3	BFEF	
CC1(C)[C@H]2CC[C@@H]1C(=O)[C@@]1(C=CC(=O)CC1)C2	5757339	SGDVJUNELXGLNJ-JVLSTEMRSA-N	232.323	2.917	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(/C)CC[C@@H]12	14453383	GDAPCCXIJOBGFV-RZTNTRCOSA-N	248.322	2.522	30	1	BFEF	
C#CC(=O)CCCCCCC/N=[N+](\[O-])C=C	1857592853	USTUEKKVQPGEOE-YPKPFQOOSA-N	222.288	2.635	30	1	BFEF	
C=C(C)[C@@H]1C[C@@H](O)C(C)=CCCC2=C[C@@H]1OC2=O	1857618090	ZPTYGQBCMYJEDT-MJBXVCDLSA-N	248.322	2.522	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@H]2C(C)(C)O	2356468070	PKCDWPUCZAGRDO-ZMLRMANQSA-N	236.355	2.955	30	1	BFEF	
C=C1C=CC(=O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	2356807777	YDANCEIYLMDJPP-TYNCELHUSA-N	234.339	2.875	30	1	BFEF	
O=C(O)c1cccc(/C=N/Oc2ccccc2)c1	13610896	CVPNMSKVOCDWMB-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
N#CCc1cccc(C(=O)c2ccccc2)c1N	26380747	SBJVNVYXIJICEG-UHFFFAOYSA-N	236.274	2.566	30	1	BFEF	
CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC(=O)NC(C)C	40865629	VNYSVPHXOKQONC-NTQVKLLNSA-N	249.354	2.629	30	1	BFEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@H]1O	106081189	MCNAURNYDFSEML-OXUWNYNTSA-N	234.339	2.875	30	1	BFEF	
C=C(C(=O)O)[C@H]1C[C@@H](CCCCCC)OC1=O	1857630862	RHVCCGGUZCFSLF-GHMZBOCLSA-N	240.299	2.529	30	1	BFEF	
CC=CC(=O)C1=C(C)C[C@H](O)CC1(C)C	2356480230	UPRXEFYRIACHQZ-JTQLQIEISA-N	208.301	2.629	30	1	BFEF	
C=C1CC[C@H](O)[C@]2(C)CCC(=C(C)CO)C[C@H]12	2356496508	WOUWIAPWHCZUBH-QLFBSQMISA-N	236.355	2.813	30	1	BFEF	
C=C1C[C@H](O)C=C(C)CC=CC(C)(C)C[C@H]1O	2356663089	SOTOMHKZAYNRRQ-ZIAGYGMSSA-N	236.355	2.977	30	1	BFEF	
C[C@@H](/N=C(\NC#N)Nc1ccccc1)C(C)(C)C	13777065	BNIZYODSEJZOIY-LLVKDONJSA-N	244.342	2.960	30	1	BFEF	
C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO	38272622	WDLXFYPOVHBBJC-OLOXDWRXSA-N	238.371	2.748	30	1	BFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(=O)C(C)C)[C@@H]12	38590261	OQRJYRPZPATIRR-JLNYLFASSA-N	236.355	2.955	30	1	BFEF	
N#Cc1cccc(-c2nc(O)c3ccccc3n2)c1	1772625465	ROUZJNMQLGDXLU-UHFFFAOYSA-N	247.257	2.874	30	1	BFEF	
OCc1ccc(C#CC=Cc2ccco2)s1	2356473149	VAXLPDIUYSLCJY-UHFFFAOYSA-N	230.288	2.898	30	1	BFEF	
CC=CC=CC(=O)c1cc(C=O)c(OC)cc1O	2356526524	AOBDFCXCMVIAHU-UHFFFAOYSA-N	246.262	2.528	30	1	BFEF	
CC1CCN(C(S)=C2C=CC(=O)C=C2)CC1	104027050	FSVQSRHIAPADSZ-UHFFFAOYSA-N	235.352	2.555	30	3	BFEF	
CC(=O)/C(=C(\N)c1ccco1)c1ccccc1	96909025	PZJGMCDQRUFQDN-BUHFOSPRSA-N	227.263	2.696	30	1	BFEF	
C=C[C@@](C)(O)CCC=CCCC=C(C)CO	2356466850	UZYQOQVQVNHEEQ-CQSZACIVSA-N	224.344	2.979	30	1	BFEF	
C[C@H]1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O	13554145	BXGGCUDENGKCBU-IPLAKBNRSA-N	222.352	2.541	30	1	BFEF	
CC1(C)C[C@@H]2C(=O)C[C@@H]3O[C@]3(C)CC[C@H]21	238737614	NETQOOYQUZAJCL-IZWKTGJZSA-N	208.301	2.559	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)CC[C@@H]12	1722669	NLZBDTSRJVCTCF-BIGNPOOSSA-N	248.322	2.810	30	1	BFEF	biogenic
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)CC(=O)C[C@H]2CO	85912823	YKAYVNCAHDGJNI-UKTARXLSSA-N	236.355	2.957	30	1	BFEF	endogenous,in-man
CC(C)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C	2356403000	XCULNVLMRRXDLM-NHULGOKLSA-N	234.339	2.731	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@]2(C)C1	14619303	GAWKUNMREBFQOL-ISOBSLSZSA-N	248.322	2.969	30	1	BFEF	biogenic
C=C1CC[C@@H]([C@H](C)CO)[C@@H]2C[C@H](C)C(=O)C[C@@H]12	34433151	DITQGYNPDBFKPS-NDKCEZKHSA-N	236.355	2.812	30	1	BFEF	
C#CCSc1nncn1-c1ccccc1Cl	103282481	NVYBHQYUOQGSGE-UHFFFAOYSA-N	249.726	2.646	30	1	BFEF	
CN(C)/C=C/C(=O)c1ccc2c(c1)CCCC2	145127955	VSXLXCAJVSFZBI-MDZDMXLPSA-N	229.323	2.823	30	1	BFEF	
CC(C)=C/C=C1\C(=O)C(=O)c2ccccc2C1=O	238750007	BHPUZNMEJBOPMT-WQLSENKSSA-N	240.258	2.527	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@H](C)[C@@H]2C1	238767173	MWCJPBJNXWIDGU-FJJYHAOUSA-N	248.322	2.825	30	1	BFEF	
Cc1c(F)ccc2c1[C@@H](C1(C#N)CC1)NCC2	962087229	DAVPKNJYUQUWCE-ZDUSSCGKSA-N	230.286	2.625	30	1	BFEF	
C=C[C@@H](O)C#C[C@@H](O)C=CCCCCCCC	2356567244	NFLUODVHUXAQCH-CABCVRRESA-N	236.355	2.814	30	1	BFEF	
C=C(C)[C@@H](O)/C=C\c1ccccc1OC	73044236	WSZSSUOYHWIWKN-LAUAKBEESA-N	204.269	2.645	30	1	BFEF	
O[C@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	169705206	XBZLYTRSFIMWRB-KFWWJZLASA-N	226.275	2.860	30	1	BFEF	
CCC[C@@H](O)CC(=O)/C=C/c1ccc(OC)cc1	1911583915	LTEFAUQMGMGITM-OQHXTRMZSA-N	248.322	2.829	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)C=CC[C@]1(C)O[C@H]21	2356702443	DIGMUZBWXIDLLH-DECHUDPFSA-N	248.322	2.618	30	1	BFEF	
COc1ccc(/C=C/[C@@H]2CC(=O)C=CO2)cc1	84727185	XLAVUKOAAZDFGY-BTKRWWFXSA-N	230.263	2.580	30	1	BFEF	
O[C@@H](c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	144770548	XBZLYTRSFIMWRB-RRFJBIMHSA-N	226.275	2.860	30	1	BFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)CO	6032304	XLKXIWMHACWINL-AIEDFZFUSA-N	236.355	2.909	30	1	BFEF	biogenic
O=C(O)c1cccc(O/N=C/c2ccccc2)c1	13610954	XZFYAQNNFXYDTH-XNTDXEJSSA-N	241.246	2.798	30	1	BFEF	
C=CC(C)(C)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587954403	SPQNXLYWIBAKAS-LLVKDONJSA-N	244.298	2.750	30	1	BFEF	
C[C@H]1CO[C@@]23C=C4C=C[C@@H](C)[C@]4(C)C[C@]12O3	2356410410	KQKUUJCVSOPQBP-NGKICAJHSA-N	218.296	2.660	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C1)[C@](O)(C(C)C)CC[C@]2(C)O	2356760665	CINDRKBXFXDHMX-CBBWQLFWSA-N	238.371	2.891	30	1	BFEF	
C=C(C)[C@@H]1Cc2cc(/C=C/C(=O)OC)ccc2O1	13462708	KBPRJGIRBGYADS-DYLGSBMWSA-N	244.290	2.752	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1	14451509	MXMPLGVCLCXRPF-OSAQELSMSA-N	248.322	2.969	30	1	BFEF	biogenic
C[C@@H]1CC(=O)C=C2[C@@H](O)C[C@@H]3[C@@H](C3(C)C)[C@]21C	14856015	ALMYSFNKELLWOO-SKAUILTLSA-N	234.339	2.565	30	1	BFEF	biogenic,in-vitro
C/C(=N\c1ccccc1C)C1=C(O)O[C@H](C)C1=O	101512686	ARVIIFCESKIMFU-KXUVPBGPSA-N	245.278	2.845	30	1	BFEF	
C[C@@H]1C(=O)C=C2[C@@H](C(C)(C)O)CC(C)(C)C[C@@H]21	2356468069	PKCDWPUCZAGRDO-WCQGTBRESA-N	236.355	2.955	30	1	BFEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2C[C@](C)(CO)C[C@@H]2C1	2356554793	YDNMVKRXGSEXEB-RBDSIQFVSA-N	234.339	2.711	30	1	BFEF	
CC(=O)OC1=CCC[C@@H]2CC(C(C)=O)=C[C@@]12C	2356659681	OATRFOOJZKLEPG-TZMCWYRMSA-N	234.295	2.769	30	1	BFEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]2C1	2356694312	ZDQFHQGPMDPDNY-OJVARPOJSA-N	238.371	2.747	30	1	BFEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@@H](C)C[C@@H](O)[C@H]2O	2356694313	ZDQFHQGPMDPDNY-QAIIKZMUSA-N	238.371	2.747	30	1	BFEF	
CCCCCCCCOc1ccc2nncn2n1	49784113	YXHSLLKRLKKDNI-UHFFFAOYSA-N	248.330	2.864	30	1	BFEF	
COCCC(=O)c1coc2cc(C#N)ccc12	587279214	PBPHVPQQEMEFHP-UHFFFAOYSA-N	229.235	2.524	30	1	BFEF	
C#CCN1CCC[C@@H]2c3ccccc3CC[C@H]21	13781524	XUDQBDOWNCCGMY-HZPDHXFCSA-N	225.335	2.814	30	1	BFEF	
C=C[C@]1(CO)[C@H](O)C[C@@H](C(=C)C)C[C@@H]1C(=C)C	15150086	VAKYTNWCHIFFTG-GBJTYRQASA-N	236.355	2.690	30	1	BFEF	biogenic
C=C1[C@H](O)CC(C)(C)[C@H]1C[C@H]1C[C@H](O)C=C1C	34456101	FJECUPOJMUFFHN-YIYPIFLZSA-N	236.355	2.667	30	1	BFEF	
C=C[C@@]1(C)C[C@@]2(O)OC(=O)C(C)=C2C[C@@H]1C(=C)C	70454895	SZSKOUUYIBMAJD-BYCMXARLSA-N	248.322	2.727	30	1	BFEF	biogenic,in-vitro
Cc1ccc(NC2=CC(=O)CS2)cc1C	96284962	ONXMVKIYYGEYFD-UHFFFAOYSA-N	219.309	2.873	30	1	BFEF	
O=C1Nc2ccccc2[C@@H]1/C=N/c1nccs1	169687879	NZTZYPRTJQUCKG-DUJAKZANSA-N	243.291	2.581	30	1	BFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H](O)CC[C@@H]13)C2(C)C	238732037	FIAWYYNJPDWZIX-FPYNETTCSA-N	206.329	2.996	30	1	BFEF	
CC1=C2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@H]2CCC1=O	253632901	DCEFUYKVMXITER-MXYBEHONSA-N	234.339	2.853	30	1	BFEF	
CC=CC=CC(=O)c1cc(C)c(O)cc1O	2356411199	YNRLVGAXEGGYPN-UHFFFAOYSA-N	218.252	2.721	30	1	BFEF	
CCc1cc(O)n2c(nc3ccccc32)c1C#N	8581105	DKLJNWKEMGZWLV-UHFFFAOYSA-N	237.262	2.627	30	1	BFEF	
C=C1C(=O)CC=C(C)[C@@H](O)C[C@@H]2[C@@H]1CC2(C)C	1857756133	XAKUQKAOIGSFHQ-BZPMIXESSA-N	234.339	2.875	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCCC(C)=C[C@@H](O)[C@@H]12	2356628429	SOKJNXZUHIWBPW-MGPQQGTHSA-N	248.322	2.522	30	1	BFEF	
CC1(C)C[C@@H]2C[C@]2(C)C2=CC(=O)[C@@]3(C)O[C@@]23C1	13382369	MPKJWXWMWZURIW-UVCAVOOOSA-N	232.323	2.869	30	1	BFEF	biogenic
C=C1OC(=O)/C(=C\CCCCCCC)[C@@H]1O	137733967	GTRPOAYDIMUHJJ-UCQJPZFISA-N	224.300	2.705	30	1	BFEF	
C(=NN1CCCCCC1)c1ccc2c(c1)OCO2	254005559	GGASDOOVSNFRKJ-UHFFFAOYSA-N	246.310	2.625	30	3	BFEF	
C[C@H](C#N)c1cccc(-c2nc3cncnc3[nH]2)c1	587188068	ODURQHBOGMEUMO-SECBINFHSA-N	249.277	2.647	30	1	BFEF	
CC#Cc1nc2cc(Cl)cc(F)c2[nH]1	587952809	BRBHWNBOSXFWHY-UHFFFAOYSA-N	208.623	2.727	30	1	BFEF	
C=C1Nc2ccc(CCC(=O)O)cc2C1(C)C	958575129	UAONWYSVMKKTFF-UHFFFAOYSA-N	231.295	2.921	30	1	BFEF	
CC(=O)C=C[C@@]12O[C@@]1(C)CCCC2(C)C	2356505305	ZTJZJYUGOJYHCU-STQMWFEESA-N	208.301	2.869	30	1	BFEF	
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CC[C@@H](O)C3(C)C	38976902	ZSUBHNATSGTQDE-GEJOOGBSSA-N	234.339	2.565	30	1	BFEF	
N#Cc1ccc(-n2ccc3ccncc32)cc1	73295784	RLJHXHMHZAFZHH-UHFFFAOYSA-N	219.247	2.897	30	1	BFEF	
N#Cc1ncc(-c2nc3cccc(F)c3[nH]2)s1	587022811	ZEOBHZFYSNNLLQ-UHFFFAOYSA-N	244.254	2.697	30	1	BFEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CCC[C@@H]2C(=O)[C@@H]1O	168357722	GNLGRODWPZFYCN-KMCWBVRRSA-N	236.355	2.955	30	1	BFEF	
N#Cc1cccc(F)c1-c1nc2ncccc2o1	169316008	DMKIYYFBDLZHDW-UHFFFAOYSA-N	239.209	2.901	30	1	BFEF	
CC[C@H](C)C1=CC(=O)[C@@](C)(CC)C(=O)C1=CO	2356447912	JGBKZRJZYDCGRW-LKFCYVNXSA-N	236.311	2.969	30	1	BFEF	
CSC=CC#CC=C1C=C[C@@]2(CCCO2)O1	2356448200	SOSDBVUESBQTDG-CYBMUJFWSA-N	234.320	2.844	30	1	BFEF	
C#CC#CCCC=CC(=O)NC=Cc1ccccc1	2356699703	FXSONANSYAHAJU-UHFFFAOYSA-N	249.313	2.747	30	1	BFEF	
CC(=O)/C=C/C1=C(C)CC[C@H](O)C1(C)C	14487640	LXYKLYXWNYMBKQ-SYTKJHMZSA-N	208.301	2.629	30	1	BFEF	
CN[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1	38436443	OWJCWMVVFCUPBX-NEPJUHHUSA-N	239.322	2.895	30	1	BFEF	
C/C(=C\c1ccccc1)C(=O)C(=O)NC(C)(C)C	72170960	BRDGHLJVOVDYGS-ZHACJKMWSA-N	245.322	2.574	30	1	BFEF	
C=C(C)[C@@H]1Cc2c(ccc(OC)c2[C@H](C)O)O1	2356441035	BBNYZQOGGJAJOL-ZANVPECISA-N	234.295	2.628	30	1	BFEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(CO)CC[C@@H]12	2356492764	CSWGBLVUKVWCOS-KBPBESRZSA-N	248.322	2.523	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2C1	14619395	FPCQVGOUFYTXFX-IAQYHMDHSA-N	246.306	2.889	30	1	BFEF	endogenous,in-man
C[C@@H]1O[C@H](CC2=CCCCC2)C=CC1=O	27317151	FWTRHQBBAJFHOA-JQWIXIFHSA-N	206.285	2.790	30	1	BFEF	
O=Cc1ccc(N/N=C\c2ccccc2)cc1	216615941	NATIOTXBZQOYMI-GDNBJRDFSA-N	224.263	2.945	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)C=CC[C@@]1(C)O[C@H]21	2356702445	DIGMUZBWXIDLLH-RFNSYMJRSA-N	248.322	2.618	30	1	BFEF	
C=C1CC=CC(C)(C)[C@@H]1CC=C(C)[C@@H](O)CO	2356789968	DYJVYLLTQDRYIV-KGLIPLIRSA-N	236.355	2.835	30	1	BFEF	
N#Cc1cccc2nc(-c3cccc(CO)c3)[nH]c12	586894776	CXQLOESMZSKJTF-UHFFFAOYSA-N	249.273	2.594	30	1	BFEF	
C=C(C(=O)O)[C@@H]1CC2=C(C)CC[C@@]23O[C@H]1C[C@@H]3C	2356451379	DYMHDZYYXFBFRO-PBLBJHRBSA-N	248.322	2.921	30	1	BFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@](C)(CC=O)[C@H]2C(=C)C	2356480823	SXEOWRCPPMKYMP-COMQUAJESA-N	248.322	2.666	30	1	BFEF	
Cc1c(C(C)(C)O)[nH]c2ccc(C#N)cc12	15935745	RUNANQCJKPRIGA-UHFFFAOYSA-N	214.268	2.575	30	3	BFEF	
CCCCN1CCc2ccc(C#N)cc2C1	144374664	HWPBJQCGTNVQQO-UHFFFAOYSA-N	214.312	2.716	30	1	BFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)CC[C@@H]12	169315710	CSWGBLVUKVWCOS-RTRCEXOCSA-N	248.322	2.523	30	1	BFEF	
O=C1/C(=C/c2ccc[nH]2)COc2ccccc21	653888067	SXGJWOCTCYRTNM-CSKARUKUSA-N	225.247	2.673	30	1	BFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)C=C(C)CC[C@H]12	2356537778	GDAPCCXIJOBGFV-BFHYXJOUSA-N	248.322	2.522	30	1	BFEF	
CC(=O)C=C[C@H]1C(C)=CC(=O)CC1(C)C	2356660780	MLYOGKJJENFVJN-LBPRGKRZSA-N	206.285	2.693	30	1	BFEF	
C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@@H]21	13826492	VRRJFCMGNMFNOE-KGLIPLIRSA-N	243.350	2.985	30	1	BFEF	
C[C@@H](CC1CCCCC1)OC(=O)N[C@H](C)C#N	28471039	GMJXHTSWDYHBCL-MNOVXSKESA-N	238.331	2.984	30	1	BFEF	
CC#CC#CC#C/C=C\C=C/CCCCC=O	221265008	XQXCMZKLSMQRRM-XESWYYRISA-N	224.303	2.888	30	1	BFEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(=O)O[C@H]1[C@@H]32	2356663478	HTFVHPREQYPFTB-DVYMNCLGSA-N	206.285	2.540	30	1	BFEF	
COC(C(=O)CC(C)C)=C1C=CC(=O)C(C)=C1	2356670926	HVSOTPJYLCLEPW-UHFFFAOYSA-N	234.295	2.587	30	1	BFEF	
CC(C)C/N=C/C1=C(O)CC(C)(C)CC1=O	4662103	PFELZZMYMNBFNX-RIYZIHGNSA-N	223.316	2.914	30	1	BFEF	
CN1CCC/C1=N\CC[C@H]1CNc2ccccc21	26394275	IZESAERIPQADJP-VVLLMFOMSA-N	243.354	2.710	30	1	BFEF	
C[C@H](CO)C1=CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1	2356432873	OVQMVJMSOVOWOD-HFAKWTLXSA-N	234.339	2.877	30	1	BFEF	
COc1ccc2c(c1)CCC1=C(C)C(=O)CCN12	13580662	QIIKIKZTZRTDQO-UHFFFAOYSA-N	243.306	2.695	30	1	BFEF	
C[C@H]1C(=O)C2=C(CC(C)(C)C2)[C@](C)(O)C12CC2	14455577	DNFFXGIQBVWGGT-XPTSAGLGSA-N	234.339	2.853	30	1	BFEF	biogenic
CC(=O)C1=C[C@@H]2[C@H](C(C)C)CC[C@H](C)[C@@]2(O)C1	14407228	SUWIUWGENXLECJ-HPEDKQMDSA-N	236.355	2.955	30	1	BFEF	biogenic
CN(O)C(=O)CCc1ccc2ccccc2c1	28086558	BLIBCDZMLZUBQT-UHFFFAOYSA-N	229.279	2.620	30	1	BFEF	in-vivo
C=C1C[C@@H](O)/C=C(\C)[C@H](O)C[C@@H]2[C@H]1CC2(C)C	85646661	YYCODSJFNVTWKN-VKPDVZJOSA-N	236.355	2.667	30	1	BFEF	
C=C(C)[C@H]1CC=C(C)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]2C1	85826948	YHORGZUUIUVCKR-QRTUWBSPSA-N	236.355	2.667	30	1	BFEF	
C[C@@H]1C=CC2=C[C@]34OC[C@@H](C)[C@@]3(C[C@@]21C)O4	143239704	KQKUUJCVSOPQBP-OMRXRXQOSA-N	218.296	2.660	30	1	BFEF	
C=CCC/C=C/C=C/C#CC#C[C@@H](O)C=C	238738961	OKLMJNJENBHQLD-IMVYBZFCSA-N	212.292	2.619	30	1	BFEF	
C=C(C)[C@H](O)CC[C@]1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2	238741047	WZPRDXQRYVCWDT-RYPNDVFKSA-N	238.371	2.891	30	1	BFEF	
COc1ccc(Cl)cc1C#CCc1cnoc1	587898549	MQRMTABPYMZURE-UHFFFAOYSA-N	247.681	2.931	30	1	BFEF	
COc1ccc(Cl)cc1C#CCc1ccno1	587900316	OGDDQIHRNQBRIK-UHFFFAOYSA-N	247.681	2.931	30	1	BFEF	
C(#Cc1n[nH]c2ccccc12)c1ccccc1	66263423	PBVODLIVAWFCPQ-UHFFFAOYSA-N	218.259	2.963	30	1	BFEF	
N#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1	148878926	ZCFWCGFNEWHTRE-UHFFFAOYSA-N	246.273	2.751	30	1	BFEF	
C=C1C=CC(=O)[C@@]1(C)[C@@H]1CC(C)(C)C=C1CO	205378480	MHQYVHBVEQNYQZ-IUODEOHRSA-N	232.323	2.653	30	1	BFEF	
C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]13C[C@@H]23	1772630995	BAQBDRZXERYGRX-MILCIIEMSA-N	242.318	2.851	30	1	BFEF	
C=C[C@H](O)C#C[C@@H](O)C=CCCCCCCC	2356567245	NFLUODVHUXAQCH-GJZGRUSLSA-N	236.355	2.814	30	1	BFEF	
O=C1C=C[C@]2(CCCCCCC2=O)CC1	1620191	SKHCRRFXVHLTOB-CYBMUJFWSA-N	206.285	2.815	30	1	BFEF	
C=C1[C@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@@H]12	100783333	JNIVOKDEGVTPPC-ZQNQSHIBSA-N	236.355	2.811	30	1	BFEF	endogenous,in-man
CC[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1	587386112	IDRHGWUTJQITLU-CQSZACIVSA-N	244.294	2.605	30	1	BFEF	
CCc1c(CC#N)[nH]c2cc(F)ccc12	587635792	SRKHLUAMMHWBTF-UHFFFAOYSA-N	202.232	2.935	30	1	BFEF	
CCc1ccc(/C(C/C=N/OC)=N\OC)cc1	44430445	HSAYGQIZZFDNRY-BZTGPAQBSA-N	234.299	2.622	30	1	BFEF	
CC(=O)C1=C[C@]2(C)[C@H](C)CCC[C@@H]2CC1=O	85884094	XNORMQKITMTNGH-GLXFQSAKSA-N	220.312	2.917	30	1	BFEF	endogenous,in-man
C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@]2(C)[C@H]1O	253855504	USYWOLRCXBJNMO-NSAPBPOKSA-N	234.339	2.709	30	1	BFEF	
C#Cc1cccc(-c2nc3ccc(O)cc3[nH]2)c1	586879080	DKWGDEAUKKLJFF-UHFFFAOYSA-N	234.258	2.917	30	1	BFEF	
C[C@]12CC3=C(C[C@@H]1[C@@]1(C)C[C@H]1C2)C(=O)C=CC3=O	2356727711	PMOALYDYEGEJOE-VVKQEJOYSA-N	242.318	2.837	30	1	BFEF	
CC(=O)C=C[C@]12O[C@@]1(C)C=CCC2(C)C	2356751601	UMKVKAWMASXRPJ-QWHCGFSZSA-N	206.285	2.645	30	1	BFEF