smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCc1ccc(OCC)c(-c2ccc(OCC)c(CC=C)c2)c1	70463315	ZBAYEOYBEJFJCK-UHFFFAOYSA-N	322.448	5.608	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@H](C(=C)C)[C@@]1(C)CCC(=O)O	2356501640	IOAMLRWLTANBPN-QWFCFKBJSA-N	302.458	5.538	30	1	DKEF	
CC1=CC[C@@](C)(CCC(=O)C(C)C)C=CCC(C)=C(C)C(=O)C1	2356699368	PWHQOZINZGLUIQ-NRFANRHFSA-N	316.485	5.590	30	1	DKEF	
N#Cc1ccccc1-c1sc2ccccc2c1N1CCCCC1	45355590	XXKWHXWXGNUJFQ-UHFFFAOYSA-N	318.445	5.430	30	1	DKEF	
CCCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)O	201111652	XUTVYIBVBKBHHN-GBNIJDIESA-N	318.501	6.607	30	1	DKEF	
C/C1=C/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)/C=C(/C)CCC1	195104048	GHADJBJUJGZEFC-VJMYGUNXSA-N	304.474	5.136	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2[C@@H]2OCC(C)=C2CCC(C)=CCC1	2356572571	FQSGKFWFVBTTIQ-AABGKKOBSA-N	302.458	5.106	30	1	DKEF	
CCCCCCCCCCCCCCc1cc(O)cc(O)c1	85922483	CCCKVVJXRFGMFY-UHFFFAOYSA-N	306.490	6.341	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)[C@@H](C)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	238734893	RYZWGMWTQHDMFP-GRKUEHCHSA-N	318.501	5.842	30	1	DKEF	
C=CCc1cc([C@@H](CC)[C@H](CC)c2ccc(O)cc2)ccc1O	29397763	MGJNOMRQJMKNEV-WOJBJXKFSA-N	310.437	5.514	30	1	DKEF	
CCCCCCCC[C@@H]1S[C@@H]1CCCCCCCC(=O)O	43598674	DHJUGHFMUPDPHT-DLBZAZTESA-N	314.535	6.036	30	1	DKEF	
C=CCCCCCCC/C=C/C/C=C/Cc1cc(O)cc(O)c1	238777911	LCWPYPGTXXGARZ-IWCZYTNJSA-N	314.469	6.060	30	1	DKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC(C)=CC(=O)O	2356535964	MHSOJVKVACYHHZ-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
O=C(/C=C(\Nc1cccc(F)c1)c1ccccc1)c1ccccc1	199266081	QAJWBRPELGCYMC-HKWRFOASSA-N	317.363	5.162	30	3	DKEF	
CCCCCCCCCCc1cn(CCc2ccccc2)nn1	84602313	FXWWDCHXZCLXLN-UHFFFAOYSA-N	313.489	5.204	30	1	DKEF	
C=CCc1c(CC)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587099253	DJFGJHIUJVKFDT-UHFFFAOYSA-N	313.400	5.046	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C	587914017	SRPPDRKAKDMDLB-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@@](C)(C#N)[C@@H]4CC[C@H]([C@H]2[C@@H]34)[C@@]1(C)C#N	2356454230	DGPOXKAQLWLGOB-FOXDZRQKSA-N	324.512	5.411	30	1	DKEF	
CCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC	71295296	QEGJDLAXUJMYOV-SDNWHVSQSA-N	311.469	5.785	30	1	DKEF	
CCCCCCCCCCCC[n+]1ccc(C)c2ccccc21	72134206	YBTHZRFPOIBSOM-UHFFFAOYSA-N	312.521	6.357	30	1	DKEF	
N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2ccc(F)c(Cl)c12	587630636	NMIUANFOUBDMSH-UHFFFAOYSA-N	324.786	5.378	30	1	DKEF	
CC(=CCCc1ccoc1)CCC1=C(C)C(=O)C[C@@H]1C(C)C	2356507348	ZVHLCWDOBXXLQC-LJQANCHMSA-N	300.442	5.500	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@@H]1C[C@@]2(C)C1CCCC1	2356743240	NGXCKOILDPXDSU-IFLJBQAJSA-N	318.501	5.123	30	1	DKEF	
CCCCCCCC[C@@H](CCC/C=C/C(=O)O)CCCCC	85510695	MMPTZNHSCJIIAH-ZSFFSCSXSA-N	310.522	6.745	30	1	DKEF	biogenic,in-vitro
CCCCCCCC/C=C/CCCC/C=C/CCCC(=O)OC	238735162	FMHNMYHFFUNJDC-DUWBUDFISA-N	322.533	6.753	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(OC)c(Cl)cc2[nH]1	587957295	VOLIAYFXRQNWIV-UHFFFAOYSA-N	318.848	5.131	30	1	DKEF	
CCCCCCCCCc1cccc(OC)c1C(=O)OCC	71280783	BIFAEQGLTFJGKY-UHFFFAOYSA-N	306.446	5.165	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C	2356611725	IGKFNPVVYQKSIH-GBESFXJTSA-N	302.458	5.215	30	1	DKEF	
C=C[C@H](C)C=CC[C@@H]1CCC[C@@H]2[C@](C)(CC(=O)O)CCC[C@]12C	2356727991	VQKOAJCOSNQSOU-CPDPWVEUSA-N	318.501	5.842	30	1	DKEF	
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C(O)C(=O)C[C@@H]32)C1	38207512	GJYCSCFUJNJVHU-IHXHSXLNSA-N	302.458	5.206	30	1	DKEF	biogenic,in-vitro
CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1	101615249	OQGXDKRHMBRZCS-JAGNCIKBSA-N	302.458	5.106	30	1	DKEF	
CCCCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1	169330808	QZKFGTZBXKESLT-UYRXBGFRSA-N	301.459	5.487	30	1	DKEF	
C=C1COc2cc(CCCCC)cc(O)c2[C@H]2C=C(C)CC[C@@H]12	27878831	BFTSHFQNFGOECY-ROUUACIJSA-N	312.453	5.513	30	1	DKEF	
CCCCCCCCCCC[C@@H](C)CCCCCCCCCC	101056459	UIVJOAIQJQOXTA-QHCPKHFHSA-N	324.637	9.074	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CC[C@@H]1C(C)(C)CCC[C@]1(C)O	2356576154	PLLHWMYBSLKKMY-HOJAQTOUSA-N	308.506	5.007	30	1	DKEF	
C=CCCCCCCCCCCCC=CCCCCCC(=O)O	2356817128	DHVMCXJDTBGVQX-UHFFFAOYSA-N	322.533	7.055	30	1	DKEF	
O=C(/C=C/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O	95592504	CCMOLCJGWGMTCO-ZPUQHVIOSA-N	319.187	5.151	30	1	DKEF	
CCCCCCCCCCCCCc1ccc(C(=O)O)cc1	138341760	JKPOJUJMUNDYMO-UHFFFAOYSA-N	304.474	6.238	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(C#N)c(-c3ccc(Cl)cc3)c2c1	587640177	FNCALBSBYPWKJS-GFCCVEGCSA-N	308.812	5.873	30	1	DKEF	
CCCCCCCCC(O)=CC(=O)CCCCCCC(=O)O	2356694697	CNVWOSPGSZAQEZ-UHFFFAOYSA-N	312.450	5.173	30	1	DKEF	
C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CC(=O)O	13650241	MOVUUAMFNFXGHB-CISKFWAASA-N	300.442	5.603	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	169354262	OEPTXZKKXAKLNP-NNKDTJJRSA-N	302.458	5.152	30	1	DKEF	
CCCCCCC[C@]1(CCCC)NCCc2cc(C)c(F)cc21	962092994	OHAROCTXEGNNMP-NRFANRHFSA-N	319.508	6.026	30	1	DKEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\CC=O)C(C)=O)[C@H](C)CC[C@@]12C	29398270	KHXANDYJGSZWSM-OAEDDXSHSA-N	316.485	5.280	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC(=O)C(O)=C(C)[C@]3(C)CC[C@@H]2C1	238768377	GJYCSCFUJNJVHU-TVFZMDHNSA-N	302.458	5.206	30	1	DKEF	
CC(C)(C)c1ccc2nc(CSc3ccccc3C#N)[nH]c2c1	586964630	INNQWQCVUCRKKG-UHFFFAOYSA-N	321.449	5.024	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@@H](NC)C1	2356505527	HTOIFBCDXXYTKP-ZNIACJICSA-N	301.518	5.029	30	1	DKEF	
CCCCCCCCCCCCCOc1ccc(C(=O)O)o1	169337727	NWGMVYWMNJIIOJ-UHFFFAOYSA-N	310.434	5.668	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](O)CN(CC)CC	73197003	VMYZIFSDEGECHP-HXUWFJFHSA-N	313.570	5.780	30	1	DKEF	
CCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCCC)C(=O)O1	1857630192	CXJHSAYGYXEWQG-OAHLLOKOSA-N	324.461	5.014	30	1	DKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H]3CCC(C)=CCCC(C)=CC[C@@H]12	2356396975	BUTOTXUVGUJQQA-HUUJSLGLSA-N	314.469	5.357	30	1	DKEF	
O=C(O)c1ccc(OCCCCCCCCCCCS)cc1	169344814	NEODCPWOEFOIII-UHFFFAOYSA-N	324.486	5.204	30	1	DKEF	
CCCCCCCCCC=CCC=CCc1cc(O)cc(O)c1	2356519280	USTBJEHPZUVBRL-UHFFFAOYSA-N	316.485	6.284	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)C(N)=O	42834499	KNAHINXNTGMGLG-KTKRTIGZSA-N	309.494	5.078	30	1	DKEF	
C=CCc1ccc(OC(C)C)c(-c2ccc(OC)c(CC=C)c2)c1	84617795	QBILFJJRRZNZKH-UHFFFAOYSA-N	322.448	5.606	30	1	DKEF	
C=CCc1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12	587026729	HFJKVWRWLBGCCJ-UHFFFAOYSA-N	316.429	5.687	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)nc(Cl)c2[nH]1	587957173	RNXYYBXILPUSAD-UHFFFAOYSA-N	324.255	5.171	30	1	DKEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C)=CC[C@H]12	2356615167	XDYGLOIAEQJWFP-RTBURBONSA-N	300.442	5.277	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)C=C1/C=C/C(C)=C\C=C/C(C)=C/C(=O)O	169349805	IADAPKLAERAWQU-FLJXRONASA-N	312.453	5.625	30	1	DKEF	
C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1	64553358	WOGKJRCNUNAYLU-TYYASITHSA-N	321.396	5.066	30	1	DKEF	
CCCCCCCCCCCC(=O)c1c(C)[nH]c(C(=O)O)c1C	82158479	GGTDHLKHQYXOFD-UHFFFAOYSA-N	321.461	5.433	30	1	DKEF	
C=C1CC[C@H]2CC(C)(C)CC[C@]2(C)[C@H]1Cc1ccoc1CC=O	95485985	IQLAEXBPFFIDNI-WFXMLNOXSA-N	314.469	5.362	30	1	DKEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)/C=C/C=C(\C)C(=O)C1	169363009	FBCYNTCAJCSDGD-CAYQKEHDSA-N	302.458	5.008	30	1	DKEF	
CCCCCCCCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CC	169622824	KSZIAUPMMYYHSG-MMXZEJDWSA-N	306.534	6.977	30	1	DKEF	
O=N[C@H](c1ccccc1)[C@@H]1O[C@H]1c1ccc(-c2ccccc2)cc1	221252854	COFCVLCCRBDGOM-HKBOAZHASA-N	315.372	5.301	30	1	DKEF	
CCCCCCCCCCc1c(C)nc2cccc3c2c1CC3	587214275	QZMKWNDVRKPOJH-UHFFFAOYSA-N	309.497	6.325	30	1	DKEF	
C=C1CC[C@@H]2CC(C)(C)CC[C@]2(C)[C@@H]1Cc1ccoc1CC=O	2356637877	IQLAEXBPFFIDNI-OPYAIIAOSA-N	314.469	5.362	30	1	DKEF	
CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3s2)cc1	84638489	RAPWJZSTWZACFT-UHFFFAOYSA-N	307.422	5.209	30	1	DKEF	
CCCCc1ccsc1C#Cc1cc(Cl)ccc1OC	587918901	MYPTUHCFDXDXPT-UHFFFAOYSA-N	304.842	5.153	30	1	DKEF	
Cc1cccc(N/C(S)=N/[C@@H](C)c2cccc3ccccc23)n1	13477176	AEBXWPXHWCMNOS-AWEZNQCLSA-N	321.449	5.002	30	1	DKEF	
C=C(/C=C/C1=C(C)CCCC1(C)C)C/C=C/C(C)=C\C(=O)O	28362712	NBQHBJHKVAZKSS-UIOMQVHXSA-N	300.442	5.603	30	1	DKEF	
C=C[C@@](C)(/C=C/c1ccc2oc(=S)[nH]c2c1)CCC=C(C)C	29061691	LETZYEBTUXZPJB-FMAYLGMYSA-N	313.466	6.442	30	1	DKEF	
CCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1	103275634	CUQFVCCMXGRDBX-UHFFFAOYSA-N	321.509	7.167	30	1	DKEF	
CCCCCCCCn1c2c(c3cc(F)ccc31)CN(C)CC2	225236902	HBQHCTMLSBFAIF-UHFFFAOYSA-N	316.464	5.129	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CCC[C@H](C)C(=O)CC=C(C)C	238776771	ZDDXFQXJFFBYPQ-GOCHRTQFSA-N	306.490	5.382	30	1	DKEF	
CCCCCCCC[C@@H]1NCCc2cccc(-c3ccccc3)c21	962670084	UPUIWOAZFZVHJY-QFIPXVFZSA-N	321.508	6.291	30	1	DKEF	
CCCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1	1857645040	ZRCMGSDECAJZQW-OAHLLOKOSA-N	324.461	5.014	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@@]3(C)[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	2356491985	UBOGRCPGKWZYDV-CGXNFDGLSA-N	316.485	5.740	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C(=O)C/C(C)=C/CC1	238757487	XYGZKBQEGUFULA-DXINRFBRSA-N	302.458	5.152	30	1	DKEF	
CC[C@H]1O[C@@H]1CC=CCC=CCCCCCCCCCC(=O)O	2356672754	WKQIFAMQDFHXAL-RTBURBONSA-N	322.489	5.652	30	1	DKEF	
CCCCC/C=C\C/C=C\[C@H](O)CCCCCCCCCC	169622243	DMDZJDJIGNDJQK-PISUKDBQSA-N	308.550	6.961	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C	2356458948	WYJKGKPQXWDIQP-ZFMNYDKASA-N	316.485	5.461	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@H]1CC2(C)C	2356731920	LUQJQHRYAVTSLI-HUTLKBDOSA-N	300.486	5.497	30	1	DKEF	
C=C[C@]12C=C(C)CC[C@@H]1[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2	2356764590	SNPQJNDRKOIUIF-MSJBJCGKSA-N	302.458	5.206	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O	71317138	IADAPKLAERAWQU-JEDXWFSOSA-N	312.453	5.625	30	1	DKEF	
CCCCCCCCCCCCCCCC/C=C1\CCN=C1C	100306735	YTIMJDBYTSJTGL-RELWKKBWSA-N	319.577	7.649	30	1	DKEF	
CC(C)C1=CC=C2C(=C(O)C[C@@H]3C(C)(C)CCC[C@]23C)C1=O	238779343	DKSUDZCPGGAVMB-OXQOHEQNSA-N	300.442	5.126	30	1	DKEF	
CCCCCCCCCCOC(=O)/C=C/c1cccc(O)c1	473105901	TUEVZKQHWBYSHI-BUHFOSPRSA-N	304.430	5.089	30	1	DKEF	
CCC=CCC=CC[C@H]1O[C@H]1CCCCCCCCCCC	2356604828	HQCGSJRACGWHOF-RTWAWAEBSA-N	306.534	6.977	30	1	DKEF	
C=C[C@@](C)(CC=C(C)CCC=C(C)C)c1ccc(O)c(O)c1	2356747477	YAHXRAWYSGJCNV-FQEVSTJZSA-N	300.442	5.624	30	1	DKEF	
C=CC[C@@H](Nc1cc(F)c(F)cc1F)c1ccc(F)cc1F	103208567	BTBXPQUCNVMLDA-OAHLLOKOSA-N	313.269	5.111	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1C	299826271	GKOMYCFADWLHSK-INIZCTEOSA-N	324.445	5.312	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(C(F)(F)F)c1	587913809	IYGKWYLTNPCZSF-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
CCCCCC=CCC=CCC=CCC#CCCCC(=O)O	2356709477	GIOQWSLKUVKKAO-UHFFFAOYSA-N	302.458	5.664	30	1	DKEF	
C=C(O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@H](C)[C@H]13)C(C)=CC	2356738694	RSEWWPVAFXAFFP-KTIPNOMGSA-N	316.485	5.411	30	1	DKEF	
C=C[C@](C)(O)CCC[C@@H]1C(=C)CC[C@]2(C)[C@@H](C)CCC[C@@]12C	2356788475	CDHMOHBZYOOELP-LUYSREMJSA-N	304.518	5.893	30	1	DKEF	
CCCCCCCCCC(=O)n1c(=S)oc2ccccc21	72114678	NAKBXSCOIBUCNI-UHFFFAOYSA-N	305.443	5.745	30	1	DKEF	
O=C(/C=C/c1ccco1)c1ccc(/C=C/c2ccccc2)cc1	84567166	YRHNEPOLDRAWPL-IDRAWEHWSA-N	300.357	5.346	30	1	DKEF	
CCCCCCCCCCN[C@H]1CCc2c(cccc2OC)C1	42921539	LRVJUDKOXYMZFU-IBGZPJMESA-N	317.517	5.283	30	1	DKEF	
Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccsc3)cc2c1	73239968	ZBELHGPRKUJRPH-HWKANZROSA-N	313.809	5.154	30	1	DKEF	
CCCCCCCCCCCCCC(=O)c1c(O)cccc1O	85613471	UGWAIUADKLHWOS-UHFFFAOYSA-N	320.473	5.982	30	1	DKEF	
CCCCCCCCC=CCCCCCCCC(=O)OCCC	2356375412	BVWMJLIIGRDFEI-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
C=C[C@]12C=C(C)CC[C@@H]1[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2	2356764592	SNPQJNDRKOIUIF-ZJXIFLPPSA-N	302.458	5.206	30	1	DKEF	
CCCCCC/C=C\C=C/CCCCCCCCCC(=O)O	59207177	UNFHLCKMPAPDAZ-QRLRYFCNSA-N	308.506	6.665	30	1	DKEF	in-vitro
Clc1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1	73241546	FRGJNXVNXKXUJQ-UHFFFAOYSA-N	303.793	5.367	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2CC(=C(C)C)CC[C@](C)(O)CCC1	2356451280	ZPGIISHVYMMNNR-AQNXPRMDSA-N	306.490	5.312	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(CC(=O)O)CCC[C@@]23C)C1	27096181	JPTYTZASFHUDCV-ONKRVSLGSA-N	316.485	5.596	30	1	DKEF	
CCCCCCCC/C=C\C/C=C/CCCCCCC(=O)O	111466388	XUJWOMMOEOHPFP-WBVBYKIGSA-N	308.506	6.665	30	1	DKEF	
Clc1ccc(/C=N/c2nc3ccccc3s2)cc1Cl	1772628659	GDZPHKMJPGYVFB-CAOOACKPSA-N	307.205	5.354	30	1	DKEF	
CCCCCCCCCCC/C=C/C(=O)N1CCCCCC1	1857647438	APOQTQZXAWVQPK-SAPNQHFASA-N	307.522	5.866	30	1	DKEF	
CCCCCCCCNCCCOc1ccc2ccccc2c1	43640915	GAIHJQZYZDZAKE-UHFFFAOYSA-N	313.485	5.559	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@@H]2CC/C(C)=C/C=C(\C(C)(C)O)CC1	195438662	OAWYUCSBLMUTFD-HRXIKPBISA-N	304.474	5.088	30	1	DKEF	
CCCCCCCCCCC/C=C/C=C\C(=O)NCC(C)C	195764488	DVBUHWFEXOSULX-FZIQOSRTSA-N	307.522	5.792	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@H]1CC=C(C)CCC=C(C)CC1	2356671823	MQCIQJPOZOJOPG-IEBWSBKVSA-N	304.474	5.605	30	1	DKEF	
CC(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	40565088	VMMPHQXLJPXFFR-NRFANRHFSA-N	323.411	5.297	30	1	DKEF	
CCCCCCCCCCC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1	85510456	PMNYLXZLLKUTQC-IAOULYHDSA-N	319.469	5.143	30	1	DKEF	biogenic,in-vitro
C=C[C@@](C)(O)[C@@H](O)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C	85773767	AIGNAKDHCZHHSV-LWYYNNOASA-N	312.538	5.333	30	1	DKEF	biogenic,in-vitro
C=CC[C@H](Nc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1F	103167505	OZCDPSJAWJIZBI-IBGZPJMESA-N	315.407	5.992	30	1	DKEF	
CCCCCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905795	IGKVPOWKYVAQFB-UHFFFAOYSA-N	312.840	5.481	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1C(F)(F)F	587913808	IVPXSXAAPLVPCQ-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=CC(=C)CCC=C(C)CC[C@H]1O[C@]1(C)CC(=O)C=C(C)C	2356528125	QRINGOPCSWYDCI-WOJBJXKFSA-N	302.458	5.318	30	1	DKEF	
C=C[C@H](C)C=CC[C@@H]1CCC[C@@H]2[C@](C)(CC(=O)O)CCC[C@@]12C	2356727993	VQKOAJCOSNQSOU-SOMHSPELSA-N	318.501	5.842	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137642628	BQTTYKVRRLHMQQ-PMJYHDSJSA-N	300.486	5.400	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(F)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O	2356466770	SFNGGGFKRWALDA-OMVTVGPASA-N	310.453	5.378	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CCC=C(C(=O)O)CC[C@@H]12	2356760969	WFSJUNZXGBJBSF-CEXWTWQISA-N	302.458	5.372	30	1	DKEF	
C=C1C=C2[C@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CCC1(CCCC1)C3	2356778496	WRJDIPIZHUNOTA-CGLGLLIUSA-N	324.552	6.922	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@H](C)[C@@](C)(C#N)[C@H]3CC[C@H]4[C@H]([C@H]23)[C@@H]1CC[C@]4(C)C#N	38782467	DGPOXKAQLWLGOB-OWDQLYIKSA-N	324.512	5.411	30	1	DKEF	
CCCCCCCCCCCCC/C=C/C1=N[C@H]1C(=O)OC	53133370	UOLCWKPNWDZCIP-WXWBBQJKSA-N	307.478	5.240	30	1	DKEF	
CCCCCCCCCCCCc1c(C)c(C(=O)O)n(C)c1C	73225063	DBVUMGVLGKPVLB-UHFFFAOYSA-N	321.505	5.804	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@H]1C=CC=CC=CCCCC(=O)O	2356494860	VFTVUGKTWCHJEC-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
C=C1CCCCCCCCCC[C@H]1[S@@](=O)c1ccccc1	5600848	LCRFMDDGVBFMGW-TZIWHRDSSA-N	304.499	5.634	30	1	DKEF	
C=C[C@]12CCC(CC)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	28950304	UMDUZORANDTFHQ-WLNPFYQQSA-N	312.497	5.423	30	1	DKEF	
CCCCCCCCCCCCCCC(=O)CC(=O)CCC	85663638	DVKCIVZAWWOUDL-UHFFFAOYSA-N	310.522	6.406	30	1	DKEF	endogenous,in-man
N#Cc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2cc(F)ccc12	587636013	XHGKSQQWQGBYJA-UHFFFAOYSA-N	312.347	5.513	30	1	DKEF	
N#Cc1c(Cl)ccc(Oc2ccc(Cl)cc2Cl)c1O	169701477	KWYUMQZEYHZROL-UHFFFAOYSA-N	314.555	5.016	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C(=O)O)CCC=C(C)CC1	2356643509	VEFNCYGNRHYTPX-SFHVURJKSA-N	302.458	5.827	30	1	DKEF	
CC(C)(C)Cc1c(-c2ccc(C#N)cc2)nc2ccc(Cl)cn12	61921026	GWBRRVNPJBNXMW-UHFFFAOYSA-N	323.827	5.115	30	3	DKEF	
CCCCCCCCCCCCC[C@H](CC(=O)O)OC(C)=O	85858217	YGOMZEGUVXYKIH-QGZVFWFLSA-N	314.466	5.094	30	1	DKEF	
C/C1=C/c2occ(C)c2CC/C(C)=C/CC[C@]2(C)O[C@H]2CC1	238776916	QMQFHRCINLPALK-ONDSLMEFSA-N	300.442	5.602	30	1	DKEF	
Cc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859724	NTUFOQUTKOKRLQ-UHFFFAOYSA-N	308.384	5.453	30	1	DKEF	
CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)[C@]2(C)CCc1ccoc1	2356464882	DFYBEQDYTYLVGX-JOCLIGHLSA-N	300.442	5.190	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1	2356574371	XQLQPBPIBHJNGB-QWFCFKBJSA-N	302.458	5.215	30	1	DKEF	
CCCCC/C=C\C/C=C\[C@@H](O)CCCCCCCCCC	169622244	DMDZJDJIGNDJQK-VYMGMAARSA-N	308.550	6.961	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C#N)c2c1	587640086	BQSKOHGADMYZQX-HNNXBMFYSA-N	302.421	5.837	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](OC)C1	2356602873	OMQXWNAOHVCSNQ-QHAWAJNXSA-N	320.517	5.582	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@@]2(C)[C@@H]1CC(=O)O	263590335	RIZUAODWKFVFDS-RZHNINFOSA-N	316.485	5.762	30	3	DKEF	
N#Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	49785068	XHIKPDXEAYPBOD-UHFFFAOYSA-N	311.797	5.079	30	1	DKEF	
CCCCCCCCCCCCCCCCNCC(F)(F)F	59214195	HIPWRIROGKEKQF-UHFFFAOYSA-N	323.487	6.620	30	1	DKEF	
CC(C)(C)c1cccc2nc(CSc3ccccc3C#N)[nH]c12	586964433	CUCJVYOVKJDUDZ-UHFFFAOYSA-N	321.449	5.024	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C=C[C@@H](C)C(=O)OCC	2356779455	RZZYWMRESINMNS-LFERKSGWSA-N	318.501	5.541	30	1	DKEF	
CCCCC[C@@H]1/C=C/C#CCCCCCCCCCC(=O)O1	26577638	SWAJINGSDCMTLB-DQSGYLJSSA-N	304.474	5.563	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3	45368373	IXYPSKCWQCQDJQ-CULFCCOHSA-N	314.469	5.049	30	1	DKEF	
CCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2NCC	101157380	HXCYEULQTVGPLO-HJSPTPHCSA-N	319.577	6.322	30	1	DKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H]3CCC(C)=CCCC(C)=CC[C@H]12	2356396976	BUTOTXUVGUJQQA-PXCRPINLSA-N	314.469	5.357	30	1	DKEF	
C=C(C=CN=C(Cl)Cl)CCC=C(C)CCC=C(C)C	2356414323	JEDZHMSZOZWHQH-UHFFFAOYSA-N	300.273	6.363	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C	2356551418	FHQUKAJSXNCFAA-KOUHRCEDSA-N	316.485	5.461	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1	2356565002	LDROFFAQTPADQI-UXPWSPDFSA-N	304.474	5.232	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)O	2356611469	XSMNGDCOAWRVBS-QGZVKYPTSA-N	304.474	5.596	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)CC=C(C(=O)O)CC[C@H]3[C@@H]12	2356632597	PFAVBDISXGWGPS-VBYALHQYSA-N	302.458	5.206	30	1	DKEF	
CC1(C)CCC[C@@]2(C=O)[C@H]1CC[C@@]1(C)[C@@H]3CCO[C@@]3(C)CC[C@@H]12	14918822	VTMKCYUZDIKSPP-RZCQQDKOSA-N	318.501	5.003	30	1	DKEF	
CCCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)O	43352767	YZGCDNHFEQOGHV-NQLNTKRDSA-N	324.461	5.038	30	1	DKEF	
CCCCCCCCCC/C=C\CCCc1cc(O)cc(O)c1	59272589	RWHCLPULTXTANR-QXMHVHEDSA-N	318.501	6.508	30	1	DKEF	
CO[C@H](c1ccccc1)[C@@H]1O[C@H]1c1ccc(-c2ccccc2)cc1	221253272	SGLHGGVEOQKJDM-FSSWDIPSSA-N	316.400	5.181	30	1	DKEF	
Cc1c([C@@H](C)S)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587102373	OMXGZAFJDQEJEI-GFCCVEGCSA-N	319.429	5.054	30	1	DKEF	
CCCCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587489211	NMDGFRHRADMTFP-HXUWFJFHSA-N	318.457	5.429	30	1	DKEF	
C=CCC(C)(C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587954420	TZJCQUKCXREFBY-UHFFFAOYSA-N	302.727	5.089	30	1	DKEF	
O=C1C=C(c2ccc3ccccc3c2)C[C@@H](c2ccc(F)cc2)C1	36382274	YTZVGOVRKRPGLM-LJQANCHMSA-N	316.375	5.509	30	3	DKEF	
O=N[C@@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705229	COFCVLCCRBDGOM-HBMCJLEFSA-N	315.372	5.301	30	1	DKEF	
CCCCCCCCCCCC=CC=CC(O)=C(O)C(=O)O	2356601373	UHFDVJRNQGHKJH-UHFFFAOYSA-N	310.434	5.432	30	1	DKEF	
CCc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1	299832482	MGOMOMFJLFDPKQ-MRXNPFEDSA-N	324.445	5.257	30	1	DKEF	
C=C(C)CCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099132	AZUYVSMOJNKTGY-UHFFFAOYSA-N	313.400	5.263	30	1	DKEF	
C=CCC[C@]1(c2ccccc2)c2ccccc2C[C@H](C)N1CCC	963238310	ZZEJCIKPSXGOHJ-CVDCTZTESA-N	319.492	5.553	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C[C@@H](OC(=O)c3ccccc3)[C@H]12	2356674155	XREWXRLFVPMZBA-PLACYPQZSA-N	324.464	5.417	30	1	DKEF	
C=C[C@](C)(CC=C(C)CCC=C(C)C)c1ccc(O)c(O)c1	2356747478	YAHXRAWYSGJCNV-HXUWFJFHSA-N	300.442	5.624	30	1	DKEF	
C=C[C@](C)(O)CCC[C@@H]1C(=C)CC[C@]2(C)[C@@H](C)CCC[C@]12C	2356788476	CDHMOHBZYOOELP-QGLKVJOYSA-N	304.518	5.893	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1C	2356866614	WGMYJYRWFHBJJZ-VAMGGRTRSA-N	321.549	5.739	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)CCC/C=N/OC	26637280	CYSCOAIQBJMTIO-IQHKBZIFSA-N	319.489	5.345	30	1	DKEF	
C/C1=C/C=C(\C(C)(C)O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2CC1	195438658	OAWYUCSBLMUTFD-JCODWHDYSA-N	304.474	5.088	30	1	DKEF	
CC(C)/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O	299870206	PTANBYHUNIXKEU-ZSNJMXODSA-N	324.464	5.010	30	1	DKEF	in-vivo
C=CC[C@]1(C)C(=O)S[C@@](C)(CCCCCCCCCC)C1=O	43490977	COILXWOUTUHROH-OALUTQOASA-N	324.530	5.701	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](CO)NCCCC	43552541	OQEVREQISPKKPZ-HXUWFJFHSA-N	313.570	5.828	30	1	DKEF	
CCCCCCCCCCCCCNC(=O)NC1CCCCC1	59895097	GAYIVOQNMYYKEM-UHFFFAOYSA-N	324.553	5.929	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(CC=O)CC[C@@H]21	238745984	CWHLCNVHWBLZRV-CZKCSJLSSA-N	306.490	5.146	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](C[C@@H]2[C@]1(C)CCC(=O)O)[C@H]3C	2356329739	LFHNVCJBDKDGOF-TXRYZXOYSA-N	304.474	5.142	30	1	DKEF	
CC1(C)CC(=O)C=C(c2cccc3c2sc2ccccc23)C1	36389292	JDEROVVGJGXLHK-UHFFFAOYSA-N	306.430	5.827	30	3	DKEF	
C=C1C=C2CCC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C1CCCCC1	85545332	ZLUZLZOTMMPGEK-VGSGFSFPSA-N	308.509	6.452	30	1	DKEF	biogenic,in-vitro
CC1=CC=C(C(C)(C)O)CC[C@@H](C)CC(=O)C=C(C)CCC1	2356578127	GHADJBJUJGZEFC-QGZVFWFLSA-N	304.474	5.136	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC)C1	38927604	GTFNGUBYWRFHMR-MJUUVYJYSA-N	316.485	5.439	30	1	DKEF	
CCCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O	58581090	JZCYOZPRLAGWSS-UHFFFAOYSA-N	312.453	5.913	30	1	DKEF	
C=CCCc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O	587100033	YRRQHBSLVHMKNY-UHFFFAOYSA-N	313.400	5.182	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1	104957843	OQGXDKRHMBRZCS-SKYPZCFOSA-N	302.458	5.106	30	1	DKEF	
CCCCCC=CCC=CC=CC=C[C@@H]1O[C@@H]1CCCC(=O)O	2356432218	UFPQIRYSPUYQHK-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O	2356648885	RYZWGMWTQHDMFP-IKVWTGGYSA-N	318.501	5.842	30	1	DKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)CCO	59155566	KBDJQCXWTFRFHA-HXUWFJFHSA-N	314.554	5.991	30	1	DKEF	in-vitro
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@@H](C)C(=O)CC1	2356461391	FFKOVFHESHSZPF-GQIGUUNPSA-N	302.458	5.034	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12	2356611724	IGKFNPVVYQKSIH-FHWLQOOXSA-N	302.458	5.215	30	1	DKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)C1	2356759556	ZDKRUBUMOILNFK-AQDHKIAYSA-N	316.485	5.295	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	81947223	BQTTYKVRRLHMQQ-XEDOOJRJSA-N	300.486	5.400	30	1	DKEF	
CC(C)=CCC/C(C)=C/COc1cccc2c1C(=O)C=C(C)C2=O	653776555	KVCZJMKWOGNIHG-RVDMUPIBSA-N	324.420	5.083	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2C(CCC=C(C)C)=COC(=O)[C@H]12	2356418154	BQLDKSMIEKJTDE-RTBURBONSA-N	300.442	5.482	30	1	DKEF	
CCCCCCC[C@@H](C/C=C/CCC(=O)N1CCCCC1)OC	98083481	SHEHGPREIYXOHF-VQFGERMISA-N	323.521	5.101	30	1	DKEF	
CCCCCCCCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1CC	169622827	KSZIAUPMMYYHSG-NRAPEMNDSA-N	306.534	6.977	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O	238749132	NALGVVPRJHXHNM-OYRIPWCXSA-N	306.490	5.676	30	1	DKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H]3CCC(C)=CCCC(C)=CC[C@@H]12	2356396974	BUTOTXUVGUJQQA-HDAAZOAOSA-N	314.469	5.357	30	1	DKEF	
C=C[C@H](C)C=CC[C@@H]1CCC[C@H]2[C@@]1(C)CCC[C@]2(C)CC(=O)O	2356727994	VQKOAJCOSNQSOU-VXXGZENSSA-N	318.501	5.842	30	1	DKEF	
C#CC=CCCCCCCCCCCC=CCCCCCC	2356744181	JJKRBORDDAKFCT-UHFFFAOYSA-N	302.546	7.603	30	1	DKEF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NO	33820585	DWUNPFBWVHLUMP-DOFZRALJSA-N	319.489	5.638	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)cc(Cl)c2[nH]1	587956656	JJQIDDMPTKHEIK-UHFFFAOYSA-N	323.267	5.776	30	1	DKEF	
CCCCCCCCCCCCOCCc1ccc(O)c(O)c1	653801290	KZNLWKOPUDCXLV-UHFFFAOYSA-N	322.489	5.578	30	1	DKEF	
CCCCCCCCCCC[C@H](C=CC(=O)O)Nc1ccc[nH]1	2356366948	SWUMYXVYXYVMMU-QGZVFWFLSA-N	320.477	5.357	30	1	DKEF	
C/C(=N\c1cccc2ccccc12)C1=C(O)CC(C)(C)CC1=O	17995099	IGMQUJHQGDOQJX-FYJGNVAPSA-N	307.393	5.133	30	1	DKEF	
CCCCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1	43919961	WKOPJOCOVPGFGU-WUKNDPDISA-N	318.457	5.694	30	1	DKEF	
CC(C)c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1	1772629684	KVKWHMOAONXZTB-UDWIEESQSA-N	306.434	5.684	30	1	DKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCc1cc(O)ccc1O	2356623497	JJJNVPBHJYTLFL-IBGZPJMESA-N	314.469	5.749	30	1	DKEF	
CCC=CCC=CC[C@@H]1O[C@H]1CCCCCCCCCCCC	2356702708	QAYATLHQEDIKLZ-VXKWHMMOSA-N	320.561	7.367	30	1	DKEF	
CCCCCCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2N	43640866	AHGVCCKGWKZDKK-HKHIRDCPSA-N	319.577	6.451	30	1	DKEF	
CCCCCCCCCCCC[C@H](CC)CCCCC(=O)O	73351162	OUOJKSCAHHOPME-IBGZPJMESA-N	312.538	6.969	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)CC(=O)CCC	85831026	QTRYUTJOIDZDOP-UHFFFAOYSA-N	324.549	6.796	30	1	DKEF	endogenous,in-man
CCCCCCCCCCCCCCC[C@H]1CCC[C@H](C)N1	86051913	UZFYSJNBWVQZQB-SFTDATJTSA-N	309.582	6.998	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)c(Cl)cc2[nH]1	587956652	JDWZPORXPFBPQH-UHFFFAOYSA-N	323.267	5.776	30	1	DKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)c(O)c(C(C)(C)C)c2)c1	1857617045	NAINLQQHYOIANR-UHFFFAOYSA-N	322.448	5.519	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1C=COC1=O	2356439226	JEIWGTDOPSTLQK-SQGPQFPESA-N	300.442	5.172	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)CC1=O	2356606280	JLJMRDTYYDTGQL-IHPCNDPISA-N	302.458	5.152	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@H]2O[C@@]2(C)CC1=O	2356606281	JLJMRDTYYDTGQL-SXLOBPIMSA-N	302.458	5.152	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)O)CC[C@@H]12	15146895	RSEPFMSDFDKJDO-CYWCEOHPSA-N	302.458	5.516	30	1	DKEF	
CCCCCCCCCn1ccc(=NCCCCCC)cc1	42966122	JRABKUNRPIGAGM-UHFFFAOYSA-N	304.522	5.720	30	1	DKEF	
Cc1ccc(-c2cc3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1	73168586	LHZOFGSIHNWAAM-UHFFFAOYSA-N	322.411	5.762	30	1	DKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645132	WWRIVUIHTGAHEP-UHFFFAOYSA-N	313.704	5.338	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](C#N)C(C)C)cc1	587906167	SVBGUAXQBACNOZ-LJQANCHMSA-N	323.823	5.012	30	1	DKEF	
C=CCCCCCCCCCCCC=CCCCCCCCC	2356637197	KLQYEDATAKFWNK-UHFFFAOYSA-N	320.605	8.770	30	1	DKEF	
CCC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	29338917	ZYGSSQJMFRUBSR-NBIQJRODSA-N	312.497	6.497	30	1	DKEF	
C=CC[C@@]1(C)C(=O)S[C@](C)(CCCCCCCCCC)C1=O	43490967	COILXWOUTUHROH-RTBURBONSA-N	324.530	5.701	30	1	DKEF	
CCCCCCC[C@@](O)(c1cccc(Cl)c1)c1ccccn1	84672356	GONFCPJNRWBZGL-LJQANCHMSA-N	317.860	5.331	30	1	DKEF	
CCCCCCCCCCC(=O)CCCCCCC(=O)OC	100131962	WYJRXGALGVIRCQ-UHFFFAOYSA-N	312.494	5.600	30	1	DKEF	
O=C1/C(=N\c2ccccc2)C=C(Nc2ccccc2)c2ccccc21	145954170	HCIHJOTZGZSMLV-FLFQWRMESA-N	324.383	5.109	30	1	DKEF	
C=CCc1cccc2nc(CSc3ccc(C)cc3C)[nH]c12	586964455	DDMAOEONNACWGO-UHFFFAOYSA-N	308.450	5.201	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1csc2ccsc12	587920791	MVSWHHMDZKYVCU-UHFFFAOYSA-N	304.823	5.025	30	1	DKEF	
C=C(C)C1=C2CC(C)=CCCC(C)=CCC[C@@](C)(O2)[C@@H](O)C1	2356557986	IRCRXYQGZNICPX-VQTJNVASSA-N	302.458	5.213	30	1	DKEF	
C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccco2)cc1	36382766	SCTXXXPAUCWSFV-USOSQLFRSA-N	324.383	5.749	30	1	DKEF	
C=C[C@@](C)(O)[C@H](O)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C	238759938	AIGNAKDHCZHHSV-VNTMZGSJSA-N	312.538	5.333	30	1	DKEF	
Cc1ccc(C)c(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1	299834218	QUFZDSIEQCWXQP-MRXNPFEDSA-N	324.445	5.312	30	1	DKEF	
CCCCCCCCC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)O	2356657689	QDMMSQJFRJGCBE-MOPGFXCFSA-N	320.473	5.428	30	1	DKEF	
CCCCCCCCCCN[C@@H]1CCc2cccc(OC)c2C1	42924034	WVPVYMBXTNVMEC-LJQANCHMSA-N	317.517	5.283	30	1	DKEF	
CCCCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1	58568734	VOVDTABKBZQSFZ-CPNJWEJPSA-N	317.458	5.187	30	1	DKEF	
CCCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O	85952857	IBSUGPKFCLTAFW-INIZCTEOSA-N	308.462	5.128	30	1	DKEF	
COc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C	95578249	PVRSROWMRPQANJ-LDHFCIDVSA-N	310.437	5.360	30	1	DKEF	
CC1(C)C(/C=C/c2c[nH]c3cccc(C#N)c23)=Nc2ccccc21	96934737	BMAHVWWPCDHUCJ-ZHACJKMWSA-N	311.388	5.117	30	1	DKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	587188215	OKCQPXHTKDLXDM-VIFPVBQESA-N	316.191	5.164	30	1	DKEF	
C=CCc1c(C2CC2)nc2cccc3c2c1-c1ccccc1C3=O	587208723	YQTGILFXUOMJCR-UHFFFAOYSA-N	311.384	5.052	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1N	43606425	RGORQPKQGHPAEQ-AABGKKOBSA-N	311.554	5.566	30	1	DKEF	
C[C@@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1cccs1	169728133	ZURLJCKWPSBIST-FZTQVDHZSA-N	324.434	5.588	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@H]1C[C@]2(C)C1CCCC1	2356743238	NGXCKOILDPXDSU-AFDCHOCNSA-N	318.501	5.123	30	1	DKEF	
CCCCCC(=O)/C=C\C=C\CCCCCCCC(=O)OC	111475420	HUDBAHZLUKDZOP-MYZWKOQWSA-N	308.462	5.152	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2[C@H](O[C@@]3(CCC(C)(C)O3)[C@@H]2C)[C@H]1C(=C)C	238744068	FZCXMZODBPTZGB-MJKUBCPDSA-N	304.474	5.101	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(COC=O)CCC[C@]3(C)[C@H]2CC1	238760931	WBFBLWFBUSYBFM-UQVNRYHBSA-N	316.485	5.295	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCCC=CCCCCCC	2356658124	HEXQBSKJVUFXNG-QFIPXVFZSA-N	318.545	6.574	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@]2(C)[C@H]1CC(=O)O	2356652826	RIZUAODWKFVFDS-UYWIDEMCSA-N	316.485	5.762	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/C	38846493	WVIVRWKRTVVQTG-PWZHATSNSA-N	318.501	5.685	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@]2(C)O[C@H]2C1	140239462	OEPTXZKKXAKLNP-ZZPDWTAGSA-N	302.458	5.152	30	1	DKEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H]3CC/C(C)=C\CC/C(C)=C\C[C@H]12	238778005	BUTOTXUVGUJQQA-KENPOAGJSA-N	314.469	5.357	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1ccc2ccccc2c1	587899031	XFLCYCKRGKAACO-UHFFFAOYSA-N	306.792	5.096	30	1	DKEF	
CCCCCCCCCCCCCC1=CC(=O)C(O)=C(O)C1=O	2356647473	OFAGAFFLRPUNOV-UHFFFAOYSA-N	322.445	5.093	30	1	DKEF	
CCCCC/C=C\C=C/C(=O)C/C=C\C/C=C/CCCC(=O)O	34961883	SFIBXKABWRNYKQ-IITLTHAWSA-N	318.457	5.396	30	1	DKEF	
CCCCC[C@H]1O[C@H]1CC=CCCCCCCCC(=O)OCC	2356737869	XJNIXCSLMHLSTK-MOPGFXCFSA-N	324.505	5.574	30	1	DKEF	
C=C1C[C@]2(C)CC=C(C)CCC=C(C)CC=C2[C@@H]1C(C)(C)O	2356791575	ISJCQOQKSMBDJU-CTNGQTDRSA-N	300.486	5.733	30	1	DKEF	
C/C1=C\C=C(\C(C)C)CC[C@@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1	141151003	LDROFFAQTPADQI-UMWREDBTSA-N	304.474	5.232	30	1	DKEF	
C=C[C@]1(C)CCc2cc(C)c3[nH]c4ccccc4c3c2[C@@H]1C#N	200700372	XJIAYNBCTIRYJS-HRAATJIYSA-N	300.405	5.375	30	1	DKEF	
C=C(C)[C@@H]1C=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@@H](C)CC1=O	2356486571	XCLKNXURBGEDOT-VUBSUSDNSA-N	304.474	5.088	30	1	DKEF	
C=C(C)[C@H]1C[C@@H]2O[C@@]2(C)CC/C=C(\C)CC/C=C(\C)CC1=O	140240859	VRMOMSAMFMVIOD-BZVCYJGKSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCc1ccc(C(=O)CC(=O)OC)cc1	169336591	RHERSAVRYFUZFS-UHFFFAOYSA-N	318.457	5.116	30	1	DKEF	
c1ccc(N/N=C2\C[C@H](c3ccccc3)Oc3ccccc32)cc1	18102776	LYCGIKKLCIAWGJ-YVNGDZKUSA-N	314.388	5.027	30	1	DKEF	
CCCCCCCc1ccc(C(=O)c2coc3ccccc23)cc1	587280363	BVEXKGIIJMUKFW-UHFFFAOYSA-N	320.432	6.177	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@H]2C1	140271754	NPKDOBIAPZDTFU-RKSCGOAZSA-N	304.474	5.184	30	1	DKEF	
C=C(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	13759929	JRWLCFVPJFFOTJ-BIBIXIOVSA-N	314.513	5.502	30	1	DKEF	biogenic
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C	2356441635	ZMPILQRIUBZDLT-VQTJNVASSA-N	306.490	5.094	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1	85550191	YZZFMFPDIOPBSH-WIYYLYMNSA-N	313.529	5.795	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1	169337866	INKRVBXJROGKQW-UHFFFAOYSA-N	321.485	5.312	30	1	DKEF	
C=C[C@](C)(CCC=C(C)CCC=C(C)C)c1ccc(O)c(O)c1	2356479672	ZBZZDHDWRSFLAY-OAQYLSRUSA-N	314.469	6.014	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC	2356580634	UKAMKZVMFOARFT-OPYAIIAOSA-N	316.485	5.461	30	1	DKEF	
CCCCCCCCCCCCC=Cc1ccc2c(c1)OCO2	2356682938	BEOIDMITODJMIC-UHFFFAOYSA-N	316.485	6.740	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC	136606123	AOKUBKCGRXTZDV-QUJKESNLSA-N	320.517	5.765	30	1	DKEF	
CCCCCCCC[C@H](CCCC=CC(=O)O)CCC(C)C	2356619658	OIFXILUGXOBHRT-LJQANCHMSA-N	310.522	6.601	30	1	DKEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12O[C@@]2(C)c1ccoc1	2356648740	OJZDXKDSLODBDN-GTAWCEEGSA-N	300.442	5.446	30	1	DKEF	
C=C1C[C@]2(C)CC=C(C)CCC=C(C)CC=C2[C@H]1C(C)(C)O	2356791576	ISJCQOQKSMBDJU-FPOVZHCZSA-N	300.486	5.733	30	1	DKEF	
CCCCCC/C=C\CCCCCCCCCCCC(N)=O	43285472	USUPVYUMZAXGNT-FPLPWBNLSA-N	309.538	6.289	30	1	DKEF	
CCCCCCCCCCCCCCCCC[C@H]1CCCO1	103292417	CNGVJXXKZPSHSV-NRFANRHFSA-N	310.566	7.427	30	1	DKEF	
CCCCCCCCCCC/C=C\C/C=C\C[C@@H]1O[C@H]1CC	169622825	KSZIAUPMMYYHSG-LIDCSSKDSA-N	306.534	6.977	30	1	DKEF	
CCCCCCCCCC/C=C\C/C=C\CCCCC(=O)O	217037404	QWVZYXRDWKNGMW-HDXUUTQWSA-N	308.506	6.665	30	1	DKEF	
C/C1=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1	238782974	BSKNIQVPQSFUSP-NOKIXUTISA-N	306.490	5.024	30	1	DKEF	
C=C1[C@@H](/C=C\c2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	263638040	RHCBUXSXDFNUAG-CIGSCFJKSA-N	300.442	5.062	30	1	DKEF	
CCCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587476691	ADMIOFUDOQHBDE-OAHLLOKOSA-N	318.457	5.429	30	1	DKEF	
CCCCCCCCC[C@@H](CCCCCC(=O)OC)OC	2356675437	VKXCGTOIGZLMFH-KRWDZBQOSA-N	300.483	5.266	30	1	DKEF	
C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	34442514	UTIGHTZWXIGRIJ-HSSQDTPWSA-N	300.442	5.062	30	1	DKEF	biogenic,in-vitro
CCCCCCCC[C@H]1O[C@@H]1CCCC/C=C\CCCC(=O)O	43888668	JWVGYSIFIOWREI-FOIQLMIDSA-N	324.505	5.876	30	1	DKEF	
CC1(C)CC(O)=C/C(=N/c2ccc(Oc3ccccc3)cc2)C1	104703654	KMHYXRRZRIDRRE-PGMHBOJBSA-N	307.393	5.813	30	1	DKEF	
CCCCCCCCCCc1c(C)cc(C)nc1CCCOC	1911575262	HQFORYRSBOBVNE-UHFFFAOYSA-N	319.533	5.961	30	1	DKEF	
COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)CC(C)C	29309863	XKQMDYONVYWFNX-VGWHMSCRSA-N	308.506	5.726	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1	2356748649	OEPTXZKKXAKLNP-HOJAQTOUSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCNc1c2c(nc3ccccc13)CCCC2	43532254	YBNDUUUQKSTMNR-UHFFFAOYSA-N	310.485	5.886	30	1	DKEF	
CC[C@H](C)[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963197132	YIABNWONYZZDQY-MTNREXPMSA-N	318.464	5.071	30	1	DKEF	
CCCCCCCC=CC(=O)CCc1ccc(OC)c(OC)c1	2356358366	ZNOLGYFCFIVHQI-UHFFFAOYSA-N	318.457	5.122	30	1	DKEF	
C=C[C@@]1(C)CC=C2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	14191882	WTZTULKXUBEPPK-FFGOWVMKSA-N	300.442	5.126	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O)CCC/C=N/O	26579844	YJXFWWJYVYDIHW-XNSOSXRDSA-N	305.462	5.173	30	1	DKEF	
C=C(C)CCOC(=O)CCCCCCCCCCCCCCC	169622402	ZYMJMSWGXGHNKM-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H]3CC/C(C)=C/CC/C(C)=C\C[C@H]12	238777997	BUTOTXUVGUJQQA-PNVUYDBJSA-N	314.469	5.357	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)O[C@H]1CCC(C)=CCO	2356449056	YYAIRMIMEMGTKV-WSTZPKSXSA-N	306.490	5.025	30	1	DKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	5893071	XFHAKDIYTJGGSQ-FKAIMOKRSA-N	302.458	5.062	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)[C@@H](O)CC	39004523	NGLXLVUNVHTCIJ-LULJWKSRSA-N	310.522	5.397	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)C[C@@H](O)C=C(C)CCC=C(C)C	2356685814	GIIIIBWHLPJTBU-PMACEKPBSA-N	306.490	5.094	30	1	DKEF	
C#C[C@@H](O)CCCCCCCCCCCC[C@@H](C)CCCC	14591174	HTNYAKWOWALLGI-LEWJYISDSA-N	308.550	6.488	30	1	DKEF	biogenic
CCCCCC/C=C\CCCCCC1(CC(=O)O)CCCC1	85506160	CRCIZUSMKJJZIR-FPLPWBNLSA-N	308.506	6.499	30	1	DKEF	biogenic,in-vitro
C=C[C@](C)(O)CCC=C(C)CCC=C(C)C(=O)CC=C(C)C	2356514880	OYZWOAWFLZSHEG-FQEVSTJZSA-N	304.474	5.302	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)C1	43443456	RLHOVDJSEMOBDF-NRFANRHFSA-N	322.533	6.118	30	1	DKEF	
CCCCC/C=C\C/C=C/C(=O)CCCCCCCCCC	101086888	ZNAIFUOOHZIIGO-XJQVUQAESA-N	306.534	7.169	30	1	DKEF	
CCCCCCCCCCCCCC=CC(=O)NCC(C)C	2356396954	BEYAPDNDPYAWHT-UHFFFAOYSA-N	309.538	6.016	30	1	DKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@](C)(CCC(=O)O)[C@H](C(=C)C)CC3	2356418435	JIAKZIZZTWHJAI-OIGVQNGMSA-N	302.458	5.206	30	1	DKEF	
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@H]4[C@H]3CC[C@@]21C	11616253	ATXHVCQZZJYMCF-SQDPYLFBSA-N	300.486	5.256	30	1	DKEF	in-man
CCCCCC/C=C/C#CCCCCCCCCCC(=O)O	43285298	KESDDYHDSSVOFJ-BQYQJAHWSA-N	306.490	6.112	30	1	DKEF	
CC1=CC(=O)CC(C)=C[C@@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1	1857757505	TYLDXUQKMYZYRY-HZEGPAAWSA-N	318.501	5.072	30	1	DKEF	
CC1=CC(C)(C)N=C2C[C@@]3(C(C)C)CC(=O)C(C(C)C)=C3C=C12	2356333161	ODJKLTMZWLSOQR-NRFANRHFSA-N	311.469	5.064	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H]1CC[C@]1(C)C=C[C@](C)(OC)CC[C@@H]12	238780031	HIWSHDXGKWEPIX-POHNSKBLSA-N	302.502	5.766	30	1	DKEF	
CCCCCC=CCC=CC=CC=C[C@@H]1O[C@H]1CCCC(=O)O	2356432217	UFPQIRYSPUYQHK-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)CCC/C=N/O	26579845	YJXFWWJYVYDIHW-OOQWANPTSA-N	305.462	5.173	30	1	DKEF	
C=C[C@](C)(CCC=C(C)C)C[C@@H](O)c1ccc(OC)c(F)c1	29063048	IHVCPARBNFYEOE-IEBWSBKVSA-N	306.421	5.197	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C(\CC=O)C(C)=O)[C@H](C)CC[C@@]12C	38148110	KHXANDYJGSZWSM-CVFHVZKVSA-N	316.485	5.280	30	1	DKEF	
CCCCCCCCN1CCc2c(c3cc(C)ccc3n2C)C1	71342022	SAMIAZFAFJYKAP-UHFFFAOYSA-N	312.501	5.205	30	1	DKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	587187767	KYPREYAITZKFNM-SECBINFHSA-N	316.191	5.164	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c([C@H](C)C#N)c2c1	587639866	AAJFXGXTRGYKMT-UONOGXRCSA-N	320.411	6.115	30	1	DKEF	
CCn1c2ccccc2c2cc(/N=N\c3ccc(C#N)cc3)ccc21	102931712	TUUFSFXGKKPFKX-VHXPQNKSSA-N	324.387	6.101	30	1	DKEF	
C=CC(C)=CC=C[C@@](C)(O)CCC=C(C)CC(=O)C=C(C)C	2356436695	WUHOVSGGPXLETP-HXUWFJFHSA-N	302.458	5.078	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCC(=O)O	43427365	HCWKXMUBYWRIJA-WOJBJXKFSA-N	324.549	6.969	30	1	DKEF	
Cc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2[C@@H](C)C#N)c1	587630826	QJTAETVCUFDXRH-NSHDSACASA-N	312.775	5.563	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC=C(C(=O)OC)[C@]3(C)CC[C@@H]2C1	2356525649	WWNPASKJGRKALG-AQDHKIAYSA-N	316.485	5.295	30	1	DKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC)C1	2356759558	ZDKRUBUMOILNFK-YUCXSWCWSA-N	316.485	5.295	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](OC)(CC[C@H]3C(C)(C)CCC[C@]32C)C1	2356766083	IPVVSPGAXNJMHH-VXCLMFOKSA-N	304.518	5.990	30	1	DKEF	
COc1ccc([C@H]2CC(=O)C=C(c3c(C)cc(C)cc3C)C2)cc1	36389366	KWOOETPWGZGRQO-GOSISDBHSA-N	320.432	5.151	30	3	DKEF	
CCCCC/C=C\C/C=C\CC#CCCCCCCC(=O)O	15149610	RALFLDFLKGCRKH-HZJYTTRNSA-N	304.474	5.888	30	1	DKEF	
C=C1COc2cc(CCCCC)cc(O)c2[C@@H]2C=C(C)CC[C@@H]12	27878825	BFTSHFQNFGOECY-ZWKOTPCHSA-N	312.453	5.513	30	1	DKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587644575	FTAYGRCAYLBNCX-UHFFFAOYSA-N	313.704	5.338	30	1	DKEF	
c1ccc(N/N=C2\c3ccccc3-c3[nH]c4ccccc4c32)cc1	95591553	ZGPUHMLSWOZDSO-DARPEHSRSA-N	309.372	5.013	30	1	DKEF	
C=C1C[C@]23CC[C@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	100780696	DWTRNJFPDXIFSY-XGIBXREJSA-N	316.485	5.129	30	1	DKEF	endogenous,in-man
CCCCCCC[C@H](CCCC)SCC(=O)C(F)(F)F	103187193	GHZVVTDTDVBFPI-ZDUSSCGKSA-N	312.441	5.770	30	1	DKEF	
CCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1	169337857	SMMINLXLSWKUTB-UHFFFAOYSA-N	310.933	6.057	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	195515532	ICHOXYDNXCNWBS-KYWNKBBDSA-N	314.469	5.705	30	1	DKEF	
C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1	13111340	HULVSJVSDJNHLL-HMMYKYKNSA-N	304.418	5.010	30	3	DKEF	
CCCCCCCCCCCCCC/C=C\CCCC(N)=O	43285134	LRAAOIDTVPYLHJ-NXVVXOECSA-N	309.538	6.289	30	1	DKEF	
CC[C@@H](C)/C(C)=N/Nc1nc(-c2ccc(Cl)cc2)cs1	169338731	CJNGJFPXIATSTQ-NFDWGTCTSA-N	307.850	5.297	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)/C=C/C=C(C)C)[C@@H]1CC(=O)O	238788368	RIZUAODWKFVFDS-CCZRUUADSA-N	316.485	5.762	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2ccccc2)c1	587904464	MOTVTRIJLXXJIK-UHFFFAOYSA-N	318.803	5.415	30	1	DKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCc1ccoc1	2356457831	ADPXGTXMLRWKFG-ILZDJORESA-N	300.442	5.190	30	1	DKEF	
CCCCCCCCC[C@@H]1C[C@H]1CCCCCCC(=O)OC	2356629359	BDPPYMYGHDNBFT-RTBURBONSA-N	310.522	6.277	30	1	DKEF	
C=CC[C@@H](Nc1cccc2ccccc12)c1cc2ccccc2o1	103167502	ZZWSHZCZANYVML-HXUWFJFHSA-N	313.400	6.315	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)CC(CNC3(C)CCCC3)=CC(C)=C2C1	2356780360	UBAASJQYCWHYFN-PZJWPPBQSA-N	313.529	5.938	30	1	DKEF	
C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCO2	34532149	JHVBTSPGDNVFQB-UHFFFAOYSA-N	312.453	5.030	30	1	DKEF	
C[C@@H]1C[C@@H]2C[C@](C)(C#N)[C@H](C)[C@@H]3CC[C@@H]4[C@@H]([C@@H]23)[C@@H]1CC[C@@]4(C)C#N	2356471563	RHKOYGALRXPRJC-AGCJSZCQSA-N	324.512	5.411	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@H]1CCCCC	2356690104	MUBAAGOVXHHMCO-XSDIEEQYSA-N	318.501	5.741	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@H](CO)NCC	82151956	SZIMUGUPXBFLOB-HXUWFJFHSA-N	313.570	5.828	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCCCCCCCCC	2356306631	HVQYKJVJIUKLMD-NRFANRHFSA-N	306.534	6.408	30	1	DKEF	
CCCCCCCCSC(=S)n1cnc2ccccc21	103287160	UPYDERCKMOIYCC-UHFFFAOYSA-N	306.500	5.263	30	1	DKEF	
C[C@@H](C=O)CCCCCCCCCC1(C=CC(=O)O)CCCC1	2356376163	PYINCHZTKSSYHC-GOSISDBHSA-N	322.489	5.534	30	1	DKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCCc1ccoc1	2356617974	YMGPQWFLZKKFAH-UHFFFAOYSA-N	300.442	5.810	30	1	DKEF	
C=C1C=CC(C)(C)[C@@H](OC(=O)c2ccccc2)CCC(C)=CCC1	2356747082	OTIXOYMHANCCLO-FQEVSTJZSA-N	324.464	5.871	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1	169292987	OQGXDKRHMBRZCS-LMQGEVBFSA-N	302.458	5.106	30	1	DKEF	
N#Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccco3)n2)cc1	1857767782	QMOMHNKVOFAWIU-UHFFFAOYSA-N	322.367	5.547	30	1	DKEF	
C[C@H](C/C=C/C#CC(C)(C)C#N)Cc1cccc2ccccc12	29485716	UCGQRFDOTMCFMF-SHCNBLLESA-N	301.433	5.518	30	1	DKEF	
CCCCCCCCCC(=O)Nc1ccc(O)c2ccccc12	1857633732	MTUGTBYIGIITEH-UHFFFAOYSA-N	313.441	5.625	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC(=O)C(=CO)[C@]3(C)CC[C@@H]2C1	2356598360	NNZPKJGWSFLBKX-JBCQCRMPSA-N	302.458	5.206	30	1	DKEF	
CC(C)=CC(=O)[C@@H]1C(C)=CCC[C@H]1C(C)=CC(=O)CC(C)C	2356639921	IWPQJXFOWKXLSP-AZUAARDMSA-N	302.458	5.056	30	1	DKEF	
CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=Cc1ccoc1	2356712639	JPMIIVCZMUYZRA-QKYXUNIQSA-N	314.425	5.156	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O	26742566	JFQBNOIJWROZGE-HPMXROJMSA-N	304.474	5.596	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C\C(=O)O	100781156	JFQBNOIJWROZGE-SVDWBQMJSA-N	304.474	5.596	30	1	DKEF	endogenous,in-man
C=C[C@](C)(O)/C=C/C=C(\C)CCC/C(C)=C\C(=O)C=C(C)C	101624111	VIRYEZHLSRFWIZ-MNLZFVCYSA-N	302.458	5.078	30	1	DKEF	
CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O	238777070	QDMMSQJFRJGCBE-AVKNJUIQSA-N	320.473	5.428	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@@H](CO)CC[C@@]42C=CC(C)=C3C1	2356776050	CTGJWQINKHLSJJ-MWGJNXKLSA-N	310.481	5.200	30	1	DKEF	
CCCCCCC=CCCCCCCCC=CCCCC(=O)O	2356788897	CQDJOZCFFGVJDD-UHFFFAOYSA-N	322.533	7.055	30	1	DKEF	
C=C[C@](C)(CCC=C(C)C)C[C@H](O)c1ccc(OC)c(F)c1	29063043	IHVCPARBNFYEOE-PKOBYXMFSA-N	306.421	5.197	30	1	DKEF	
CCCCC/C=C/C=C1/C(=O)C=C[C@H]1C/C=C/CCCC(=O)O	33938134	VHRUMKCAEVRUBK-PHUCASRXSA-N	316.441	5.006	30	1	DKEF	in-vivo
Cc1cc(C)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1	35875574	XMMDWVWTOYZZAJ-UHFFFAOYSA-N	305.299	5.295	30	1	DKEF	in-vivo
C=C[C@]1(C)CC[C@@H](C(C)=CC=CC(C)(C)OC)C[C@@H]1C(=C)C	2356462333	NRZZJIIZNPJMNU-SFHLNBCPSA-N	302.502	6.099	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=CC[C@@H](C(C)(C)O)CC1	2356803141	WTKDTHRYBCCEDE-NSHGMRRFSA-N	306.490	5.168	30	1	DKEF	
O=C1/C(=C\c2ccc(F)cc2)CCOc2c1ccc1ccccc21	6584124	KHRCDZMUZADODR-SSZFMOIBSA-N	318.347	5.028	30	1	DKEF	
C=C[C@]12CCC(Cl)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	28950308	OLLJVVNZNODEDE-RABCQHRBSA-N	318.888	5.209	30	1	DKEF	
CCCCC/C(C)=N/Nc1nc(-c2ccc(C)cc2)cs1	96923768	VPEQLWUIVIWAJF-XMHGGMMESA-N	301.459	5.487	30	1	DKEF	
CCCCCCCCCC[C@H](CCCCC(=O)OC)OC	238739001	JJMCFVFRFNRJFL-QGZVFWFLSA-N	300.483	5.266	30	1	DKEF	
C=CCc1cccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12	587085912	NUDVOIHWQWJEJT-UHFFFAOYSA-N	319.795	5.160	30	1	DKEF	
CCCCCCCCCCCCCCC=C[C@H](O)C(=O)OC	2356631618	IOQYRDAQBPDYNV-SFHVURJKSA-N	312.494	5.168	30	1	DKEF	
C=C1[C@H](c2cc(O)ccc2O)C2=C(CC[C@H]1C)C(C)(C)CCC2	3870343	MISNKONIRLZVLE-XCLFUZPHSA-N	312.453	5.674	30	1	DKEF	biogenic
Cc1ccc2ccc(-c3cnc(-c4ccccc4)c(C#N)c3)cc2n1	49088132	NENPIXNGFVWRLL-UHFFFAOYSA-N	321.383	5.144	30	1	DKEF	in-vivo
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@@H](C)C(=O)CC	136676806	YMFDMDAQGGVIJO-YBZYTMMQSA-N	308.506	5.606	30	1	DKEF	
C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C	2356494016	OTMSOXXKQJJZMK-MFMLGXQFSA-N	304.474	5.452	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)C[C@H](O)C=C(C)CCC=C(C)C	2356685817	GIIIIBWHLPJTBU-WOJBJXKFSA-N	306.490	5.094	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	169295725	YGBZFOQXPOGACY-UXNJRRTJSA-N	302.458	5.372	30	1	DKEF	
CCCCCCC[C@H](C[C@@H]1NCCc2ccc(O)cc21)SC	963353444	RNIGAMYKGXPIMN-MJGOQNOKSA-N	321.530	5.061	30	1	DKEF	
N#Cc1sc2ccccc2c1-c1ccc(C(F)(F)F)cc1	28816757	NLIBXJMLKUBJSL-UHFFFAOYSA-N	303.308	5.459	30	1	DKEF	
CCCCCCC/C=C\CCCCC1=C(C)N(C(C)=O)CC1	238752145	YOMPSJJICGTGBM-KHPPLWFESA-N	305.506	5.990	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(C#N)c(-c3ccc(Cl)cc3)c2c1	587640178	FNCALBSBYPWKJS-LBPRGKRZSA-N	308.812	5.873	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]12C	33996064	YGBZFOQXPOGACY-XMYLURAQSA-N	302.458	5.372	30	3	DKEF	
CCCCCCCCCCCCCCCNC1CCNCC1	96309553	OSDLUOXSOGOQIN-UHFFFAOYSA-N	310.570	5.419	30	1	DKEF	
CCCCCCCCCCCCNc1cc(C)nc(Cl)n1	1772597631	XYEVSTJNQUHKGI-UHFFFAOYSA-N	311.901	5.771	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2[C@H]2OCC(C)=C2CCC(C)=CCC1	2356572573	FQSGKFWFVBTTIQ-UFYCRDLUSA-N	302.458	5.106	30	1	DKEF	
CC[C@H](CC(=O)C=C(C)C)[C@@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@H]12	2356689356	GGPBAWLYQUDYPI-WQZMEWCLSA-N	316.485	5.280	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(/C=C/c2ccoc2)C/C=C\C=C/1C(=O)O	14717540	RJQNVNUQHPHMIZ-XPUJEBQWSA-N	312.409	5.243	30	1	DKEF	
C=CCSC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29317072	CCHNVUGUOAMLHI-ODPYKUDVSA-N	324.530	5.556	30	1	DKEF	
CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1	13483254	IALQBQOSFNCQSO-PMJBJKLVSA-N	310.393	5.365	30	1	DKEF	
C=C(C)[C@@H]1C=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC1=O	2356486570	XCLKNXURBGEDOT-UUXHPUJUSA-N	304.474	5.088	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@H](C(=C)C)[C@]1(C)CCC(=O)O	2356501637	IOAMLRWLTANBPN-GGPKGHCWSA-N	302.458	5.538	30	1	DKEF	
CCCCCCCC=CC=CC=CCC=CCCCC(=O)O	2356792501	JUGGNIDAHVQZBH-UHFFFAOYSA-N	304.474	6.217	30	1	DKEF	
CCCCCCCCCCCCCCOc1ccc(C#N)cc1	78212008	GMFKSQBHDBEILZ-UHFFFAOYSA-N	315.501	6.638	30	1	DKEF	
C=C/C(C)=C\C=C\[C@@](C)(O)CC/C=C(\C)CC(=O)C=C(C)C	144714410	WUHOVSGGPXLETP-OOZPCVFQSA-N	302.458	5.078	30	1	DKEF	
C=C(C)[C@H]1C[C@@]2(C)C[C@@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	169293574	WASZRCKUCAJVNG-JLHGSKIFSA-N	317.432	5.850	30	1	DKEF	
C=CCCCCCCCCc1nnc(Nc2ccccc2)s1	49538645	CMLUQWKVHHCXOP-UHFFFAOYSA-N	315.486	5.741	30	1	DKEF	
CCCCCC/C=C\C[C@H](CCCCCC(=O)O)CCC(C)C	85506170	CHVMZOMFXCSFMD-YBNHLDJLSA-N	324.549	6.991	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCC[C@@H](C)[C@@]1(C)SC(O)=C(C)C1=O	101033953	QJVVGKLFUOHZDC-RDTXWAMCSA-N	312.519	6.017	30	1	DKEF	
CCCCCCCCCCC[C@@H]1Cc2cc(O)cc(O)c2CO1	238755142	TZPFWDHZUWQCLM-GOSISDBHSA-N	320.473	5.460	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(C#N)c2c1	587643188	ZMJKWKXYWONIAL-LBPRGKRZSA-N	308.812	5.873	30	1	DKEF	
C=CCc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12	587960337	APNNWCILEXAGTR-UHFFFAOYSA-N	324.427	5.549	30	1	DKEF	
CCCCCC/C=C\CCCCCc1cc(O)c(Cl)c(O)c1	1857633880	AQQHSHZEHBOYKP-FPLPWBNLSA-N	324.892	6.381	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=CC	2356517100	WVIVRWKRTVVQTG-KOUHRCEDSA-N	318.501	5.685	30	1	DKEF	
CC1=CC=C(C(C)C)C(=O)CC(C)=CCC[C@@H](C)CC(=O)C1	2356588882	KXPOJWWZRQCMOF-OAHLLOKOSA-N	302.458	5.200	30	1	DKEF	
C=CCCCC1(CCCC=C)CN([Si](C)(C)C(C)(C)C)C1=O	195309938	HYZXTLZHUOREOC-UHFFFAOYSA-N	321.581	5.533	30	1	DKEF	
CCCCCCCCCCCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C	1772623689	QPEAOEJMASEVQR-GFTRSAHVSA-N	319.577	7.195	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1	2356421581	OAWYUCSBLMUTFD-AZUAARDMSA-N	304.474	5.088	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C	238776136	YGBZFOQXPOGACY-ZCWLZPOOSA-N	302.458	5.372	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccc2)s1	587920583	IGTFMXRKXFMSQL-UHFFFAOYSA-N	324.832	5.477	30	1	DKEF	
C=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1	653851012	VKMGZUWZQPKSFY-UHFFFAOYSA-N	322.448	5.695	30	1	DKEF	
CCCCC[C@H]1O[C@H]1CC=CCC=CCCCCCCC(=O)O	2356693160	ZXBWLXDDSYHRTE-MOPGFXCFSA-N	322.489	5.652	30	1	DKEF	
CCCCCCCn1c(-c2cccc(Cl)c2)n[nH]c1=S	95594062	LQLUVXUIXFCOCA-UHFFFAOYSA-N	309.866	5.231	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)C1	33832024	QMZKBAQNFAMESG-NXIXHYNASA-N	316.485	5.295	30	1	DKEF	
CCCCCCCCCCCCCCCNCC1CCNCC1	42963077	IOTQCXWOVXXYJZ-UHFFFAOYSA-N	324.597	5.667	30	1	DKEF	
C=CCNc1c2c3ccccc3nc-2oc2ccc(Cl)cc12	95577130	IQYHBIYBMBJDIN-UHFFFAOYSA-N	308.768	5.337	30	1	DKEF	
CCCCC/C=C\C/C=C\CCCCCCCCCCCC	148292187	FERBAYKGLZCVJS-OHNCOSGTSA-N	306.578	8.380	30	1	DKEF	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)O[C@@H]1CO	200811838	DSWPRMYGLZQURA-HAGHYFMRSA-N	312.538	5.575	30	1	DKEF	
CCCCCC=CCC=CC=CC=CC[C@@H]1O[C@H]1CCC(=O)O	2356666501	ANXVUHHMAOYZPG-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
O=C(/C=C/c1ccccc1Cl)c1c(O)ccc2ccccc12	73240437	PLUBRJKWDXVFIA-ZRDIBKRKSA-N	308.764	5.095	30	1	DKEF	
CC[C@H](c1cccc2ccccc12)N(C)C/C=C/C#CC(C)(C)C	95556582	ZXLPPVNJNQKRNN-ICKBMGCOSA-N	319.492	5.828	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCc1ccoc1	140571296	YMGPQWFLZKKFAH-YPOGWSRFSA-N	300.442	5.810	30	1	DKEF	
CCCCC/C=C\C/C=C\CCCCCCCCCCCCC	169622579	QVTSRBNFHQATMF-OHNCOSGTSA-N	320.605	8.770	30	1	DKEF	
CC1=CC(=C2c3ccccc3N(C)c3ccccc32)C=C(C)C1=O	1772570874	NGGGILOQXONNJE-UHFFFAOYSA-N	313.400	5.045	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)C(=CO)CC[C@@]23C)O1	2356571530	UCDSMLXJQYAOQM-VXCLMFOKSA-N	318.501	5.795	30	1	DKEF	
C=C1C[C@H]2C(C)(C)CCC[C@@]2(C)c2cc(O)c(O)c(C(C)C)c21	2356652864	SOQKMLHVEZRJIC-KKSFZXQISA-N	314.469	5.722	30	1	DKEF	
Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1	5770106	NGYZSQNQKKMNLI-UHFFFAOYSA-N	303.406	5.071	30	1	DKEF	
CCCCCCCCCCCCCCCCc1cccc(O)c1	85836702	GDVLCNQYYICCCQ-UHFFFAOYSA-N	318.545	7.416	30	1	DKEF	
CC(C)=CC(=O)[C@H]1C(C)=CCC[C@@H]1/C(C)=C/C(=O)CC(C)C	144297371	IWPQJXFOWKXLSP-JHQMRULCSA-N	302.458	5.056	30	1	DKEF	
C=C(C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	34268360	JRWLCFVPJFFOTJ-PFUFYFGGSA-N	314.513	5.502	30	1	DKEF	
CC(=O)/C=C(/C)C(=O)/C(C)=C/C(C)=C/[C@H](C)/C=C/c1ccccc1	58655458	XTZUPPOKVRWRIX-QGFVUGQASA-N	322.448	5.333	30	1	DKEF	
C/C1=C\C=C(/C(C)(C)O)CC[C@H](C)CC(=O)/C=C(\C)CCC1	169290401	GHADJBJUJGZEFC-VJESLODVSA-N	304.474	5.136	30	1	DKEF	
CC[C@H](C)/C(C)=N/Nc1nc(-c2ccc(Cl)cc2)cs1	169338733	CJNGJFPXIATSTQ-DWTJURIWSA-N	307.850	5.297	30	1	DKEF	
Cc1ccc(/C=C/C(=O)c2ccccc2-c2ccc(F)cc2)o1	299856033	BNRNOLQHWULPRW-OUKQBFOZSA-N	306.336	5.290	30	1	DKEF	
C=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO	39130608	KDJDYRMHRJLXAB-CMKODMSKSA-N	312.538	5.335	30	1	DKEF	
C/C(=C\CCC1(C)OCCO1)CCC/C(C)=C/C(=O)CC(C)C	53243960	VWOSQRFOXPQNHK-MBXAUKRDSA-N	322.489	5.208	30	1	DKEF	
CO/N=C/CCCCCCCCCC#CCCc1cccnc1	140517447	KLOUSTITIYTUPA-RELWKKBWSA-N	314.473	5.161	30	1	DKEF	
C=C1[C@H]2CCC(=C)[C@@H](CCC(C)=CC(=O)OC)[C@@]2(C)CC[C@H]1C	2356677346	PQEUVMQCADMHBA-OBZYLPMUSA-N	316.485	5.461	30	1	DKEF	
CC(=O)/C=C(/C)C(=O)/C(C)=C/C(C)=C/[C@@H](C)/C=C/c1ccccc1	64460027	XTZUPPOKVRWRIX-CRMACNFZSA-N	322.448	5.333	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C	230097548	JEGUVXRNDRXUDN-UMGGQSCQSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CC=O)C(C)=O	253700384	KHXANDYJGSZWSM-ZUHMLMHYSA-N	316.485	5.280	30	1	DKEF	
O/N=C\CCC/C=C\CCCCCCCCc1cccnc1	14765901	OYNUMEXFRUTOSB-QRBWTOSFSA-N	302.462	5.541	30	1	DKEF	
C=CCc1ccc(O)c(OC[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1	70455181	RMVJYRGKELBJEN-CGTJXYLNSA-N	302.458	5.208	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCC/C=C\CCCC1=C[C@@H](C)OC1=O	85836597	PYRUZNPZTYDOPI-FNDLEWIFSA-N	320.517	6.506	30	1	DKEF	biogenic,in-vitro
CCC/C(CC)=N/Nc1nc(-c2ccc(Cl)cc2)cs1	1857744700	BIBRIQNBVNJOAM-QGOAFFKASA-N	307.850	5.442	30	1	DKEF	
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(N=[N+]=[N-])c1	29392157	NJYUPTWFMVKVAG-HZPDHXFCSA-N	311.385	5.727	30	1	DKEF	
C=CCc1cccc2nc(-c3c(CC)oc4ccccc34)[nH]c12	586902622	DMRDVADNEOMKLG-UHFFFAOYSA-N	302.377	5.267	30	1	DKEF	
C=CCN=C(SC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	2356862454	VBDRQXMIIQOVFE-UHFFFAOYSA-N	319.514	5.283	30	1	DKEF	
C/C(=N\CC1(CC(=O)O)CCCCC1)c1ccc2ccccc2c1	103216569	NBGLIAXVOWGUCE-CJLVFECKSA-N	323.436	5.074	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cccs2)cc1	587920572	IAZZOFIAPBIGIB-UHFFFAOYSA-N	324.832	5.477	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(COC=O)CCC[C@]3(C)[C@@H]2CC1	2356713027	WBFBLWFBUSYBFM-CRSSMBPESA-N	316.485	5.295	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)C1	27643384	ZDKRUBUMOILNFK-ZPMJSYDFSA-N	316.485	5.295	30	1	DKEF	
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@]1(C)O[C@@H]1CO	14655259	DSWPRMYGLZQURA-IYWMVGAKSA-N	312.538	5.575	30	1	DKEF	
CCCCCCCCCCCCCCC[C@H]1CCC[C@@H](C)N1	86051915	UZFYSJNBWVQZQB-RTWAWAEBSA-N	309.582	6.998	30	1	DKEF	
C=CC/C=C\C/C=C\CCCCCCCc1ccc(O)c(O)c1	238761706	FBCSIUOKEHINEX-UTOQUPLUSA-N	314.469	6.060	30	1	DKEF	
C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@@H]2[C@]1(C)CCC(=O)O	2356379532	YJZGFOZCXWCRQH-CMKODMSKSA-N	302.458	5.372	30	1	DKEF	
CO[C@]1(C)C=C[C@H](C(C)C)CCC(C)=CC(=O)CC(C)=CCC1	2356437006	CURKPQUIRKLGEJ-CTNGQTDRSA-N	318.501	5.646	30	1	DKEF	
C=C1C=C2[C@@](C)([C@@H](C)CC[C@]23CCC2(CCCC2)C3)[C@H]2[C@@H]1C2(C)C	85545268	WRJDIPIZHUNOTA-MZZCSFHOSA-N	324.552	6.922	30	1	DKEF	biogenic,in-vitro
CCCCCC=CCC=CCCCCCC=CC(=O)C=CCO	2356654939	QQWDVOVXGKHITR-UHFFFAOYSA-N	318.501	5.694	30	1	DKEF	
COc1ccc(/C(=C\c2ccccc2)C(=O)c2ccccc2)cc1	27552818	BFXYLBFWZABUAZ-LTGZKZEYSA-N	314.384	5.119	30	1	DKEF	
C(#Cc1ccccn1)C1=CC[C@@H](Nc2ccc3ccccc3c2)CC1	28526593	GXNDHQVYOXLGFK-JOCHJYFZSA-N	324.427	5.177	30	1	DKEF	
CCC/C(CC)=N\Nc1nc(-c2ccc(Cl)cc2)cs1	2178320044	BIBRIQNBVNJOAM-AQTBWJFISA-N	307.850	5.442	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@H]1CC=C(C)CCC=C(C)CC1	2356440896	VGDNXVJIUATSSW-LJQANCHMSA-N	302.458	5.525	30	1	DKEF	
CC(C)=CCCC(C)=CCCC(C)=CCN=C(Cl)Cl	2356536995	GSWIUBSACBFNRB-UHFFFAOYSA-N	302.289	6.239	30	1	DKEF	
C=C1C=C2[C@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C)CCC1(CCCC1)C3	2356778497	WRJDIPIZHUNOTA-KIWDQJJVSA-N	324.552	6.922	30	1	DKEF	
CC[C@H](C)C(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29254792	USOCFWWCAGLULU-DEMPXONBSA-N	308.506	5.726	30	1	DKEF	
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C	85994045	YGBZFOQXPOGACY-YOZUWMERSA-N	302.458	5.372	30	1	DKEF	
O=C1/C(=C\c2ccc(Cl)cc2)CCOc2ccc(Cl)cc21	103213620	ASJWLCSOEGCIIJ-XFXZXTDPSA-N	319.187	5.042	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@H]3C	2356329738	LFHNVCJBDKDGOF-GNLOLKOISA-N	304.474	5.142	30	1	DKEF	
Cc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O	100440643	KNXMSTFUMDMDMH-CIAFOILYSA-N	301.345	5.351	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C	238784886	FHQUKAJSXNCFAA-ZFMNYDKASA-N	316.485	5.461	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261075975	AXSZNOPJKXHJAB-PKOGLCCJSA-N	300.486	5.112	30	1	DKEF	
C=C[C@]1(C)CC[C@@H](C(C)=CC=CC(C)(C)OC)C[C@H]1C(=C)C	2356462334	NRZZJIIZNPJMNU-SVFBPWRDSA-N	302.502	6.099	30	1	DKEF	
CCCCCCCCCCCC[C@]1(C)OC(CCOC)=CC1=O	199770958	WSGIZFBMQUNWPY-FQEVSTJZSA-N	324.505	5.576	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1	2356509178	GMRRORSXMXBBIP-VXXKDZQQSA-N	304.474	5.295	30	1	DKEF	
CCCCCCCCC1=C(CCCCCC[C@H](O)C(=O)O)C1	85912868	NIMPMJIXSJYVEO-SFHVURJKSA-N	310.478	5.223	30	1	DKEF	endogenous,in-man
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	201898905	DXCYGSQDXRDESW-HLIPFELVSA-N	302.458	5.049	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12	587034195	QVPMCKXABDSPSU-GFCCVEGCSA-N	308.450	5.145	30	1	DKEF	
CCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2	169337908	WSFUDGJJLANMBT-UHFFFAOYSA-N	320.497	5.132	30	1	DKEF	
C=CCC(C)(C)c1nc2c3ccccc3c3ccccc3c2[nH]1	587954066	ALFUMHHUBAJVSR-UHFFFAOYSA-N	300.405	5.723	30	1	DKEF	
Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(C)ccc3C2=O)cc1	1857651643	VLAXANNRPDAGJT-UHFFFAOYSA-N	324.423	5.767	30	1	DKEF	
CCCCCCCCCC=CCCCC=C[C@@H](C)C(=O)OCC	2356340428	OTOGKABYOCFWKM-HXUWFJFHSA-N	322.533	6.609	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC(=O)C1	2356565001	LDROFFAQTPADQI-DBVUQKKJSA-N	304.474	5.232	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(S)c2ccccc12	587918655	CJJGQFHYNRWQRM-UHFFFAOYSA-N	324.832	5.190	30	1	DKEF	
c1ccc([C@H]2C/C(=N/C3CCCCC3)Nc3ccccc3N2)cc1	1863740	CYCUYEZTPCESQC-HXUWFJFHSA-N	319.452	5.387	30	1	DKEF	
CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)CCCC2(C)C	101208829	YBDAWFPAGARINU-DAYUCEGYSA-N	314.469	5.318	30	1	DKEF	
CCCCCCCCCCCc1cnc2cccc3c2c1CC3	587213577	KLXUCIJIAVJCAW-UHFFFAOYSA-N	309.497	6.407	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356464457	KYTKOCVFNCZSSC-WAOWUJCRSA-N	318.501	5.685	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)C(=O)OC	2356643789	GFOMPUPZLBFYDF-ABWNYZJXSA-N	306.490	5.375	30	1	DKEF	
C=C[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	26968233	KAPNQJLVMXTMRE-CJEFFJQMSA-N	304.474	5.286	30	1	DKEF	
C=CCCC[C@H](c1ccc(O)cc1)[C@@](C)(CC)c1ccc(O)cc1	29319814	DAWMPKARQQCOMJ-YADHBBJMSA-N	324.464	5.906	30	1	DKEF	
O=C1C2=C(CCCCCCC2)OC[C@@H]1[C@H](c1ccccc1)C1CC1	169713664	LMJKVJDKTVCOQA-TZIWHRDSSA-N	324.464	5.394	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(\C)CC/C=C(\C)CC[C@H]2O[C@@]2(C)CC1=O	238759574	JLJMRDTYYDTGQL-UMFQTMJUSA-N	302.458	5.152	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C4CCCCC4)C[C@@H]1[C@@H]23	2356508282	DUMWEIODEYXWSA-MYXQZSHFSA-N	314.513	5.887	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1CCCCC	2356690101	MUBAAGOVXHHMCO-IVAOSVALSA-N	318.501	5.741	30	1	DKEF	
CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC	33954972	HUDBAHZLUKDZOP-GDVMHIJESA-N	308.462	5.152	30	1	DKEF	
CCCCCCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1	103254872	WVWPSCPKWDYZAQ-FIIODCPWSA-N	320.473	5.294	30	1	DKEF	
C=CCC=CCC=CCCCCCCCc1ccc(O)c(O)c1	2356443935	FBCSIUOKEHINEX-UHFFFAOYSA-N	314.469	6.060	30	1	DKEF	
CCCCCCCCCCCCCCCCCC(=O)NC#N	44181610	JLNVTYBXSXVIFD-UHFFFAOYSA-N	308.510	5.845	30	1	DKEF	
N#Cc1ccccc1-c1nc2c([nH]1)c1c(c3ccccc32)CCC=C1	45286023	IOXYWWQNMVCASQ-UHFFFAOYSA-N	321.383	5.214	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O	85993759	JFQBNOIJWROZGE-AZQUDNSPSA-N	304.474	5.596	30	1	DKEF	in-man
C=C(C)[C@H]1CCC(C)=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	169369606	LHPFAXFJCWKZQW-RGNVJCAFSA-N	312.453	5.769	30	1	DKEF	
C=C1C=CC[C@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)CC[C@@]12C	238767894	JHSRBCGXRJIQOD-QTAQDSFMSA-N	316.485	5.461	30	1	DKEF	
C#CC=CCCCCCCCCCCCC[C@H]1C[C@@H]1C(=O)O	2356511865	QBBNHKUKSQCQFE-OALUTQOASA-N	304.474	5.578	30	1	DKEF	
C=CCc1cc([C@H](CC)[C@@H](CC)c2ccc(O)cc2)ccc1O	29397760	MGJNOMRQJMKNEV-PMACEKPBSA-N	310.437	5.514	30	1	DKEF	
CCCCCCCCCCC(=O)OCCc1ccc(O)cc1	85910155	WAXOLMOLTOAUEP-UHFFFAOYSA-N	306.446	5.009	30	1	DKEF	
COc1ccc(/N=C/c2oc3ccc4ccccc4c3c2O)cc1	101550642	PNOFCMMJWIDROZ-CIAFOILYSA-N	317.344	5.051	30	1	DKEF	
C=CC[C@H](Nc1ccc(Cl)cc1F)c1c(F)cccc1F	103208537	MEYOOYPMRAJJJE-HNNXBMFYSA-N	311.734	5.487	30	1	DKEF	
O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1	206225233	YBTBWCKHHPKLFF-ZPUQHVIOSA-N	303.188	5.446	30	1	DKEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(C)(C)C[C@H]1[C@@]23C=C(C)C(=O)O	2356323008	FPWHFMZLJGVPHS-HKFFBFELSA-N	302.458	5.062	30	1	DKEF	
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)O[C@@H]1CO	5962583	DSWPRMYGLZQURA-UAFMIMERSA-N	312.538	5.575	30	1	DKEF	biogenic,in-vitro
C=C[C@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	32090356	TVHDZSRRHQKNEZ-ARSBKQPYSA-N	302.458	5.206	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc(F)ccc2c1	587916618	OJRKYHAHZKUFEB-UHFFFAOYSA-N	310.755	5.041	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1SC	587919877	ZKOFXKOAYXDBQO-UHFFFAOYSA-N	323.244	5.124	30	1	DKEF	
CCCCCC=CCCCC[C@H]1O[C@@H]1CCCCCCC(=O)O	2356876278	ZJBYWYMWLGWVKS-RTBURBONSA-N	324.505	5.876	30	1	DKEF	
C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OC)c1	43019683	YPQVFGRVXHFVNH-RYEVTAHJSA-N	314.469	5.927	30	1	DKEF	
CCC[C@H](C)C[C@H](C)/C=C(C)/C=C(\C)C(=O)[C@H](C)[C@H](O)CC	200216914	JXDKPLUHXBSYLP-GCAKOFEQSA-N	308.506	5.318	30	1	DKEF	
CCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587276890	WZRDUFYZTWUOCM-UHFFFAOYSA-N	320.860	6.800	30	1	DKEF	
O=C1C=C(c2cc(F)ccc2F)C[C@@H](c2ccc(Cl)cc2)C1	36388338	XWQUPPDZDPLJTJ-GFCCVEGCSA-N	318.750	5.148	30	3	DKEF	
C=C(CC/C=C/C=C/CC(C)C)C[C@@H](C)C/C(C)=C/C(=O)OC	33834538	IHHOSMKJYXHFAB-VLCGKGKVSA-N	318.501	6.017	30	1	DKEF	
CCCCCCCCC1=C(CCCCCC[C@@H](O)C(=O)O)C1	85912870	NIMPMJIXSJYVEO-GOSISDBHSA-N	310.478	5.223	30	1	DKEF	endogenous,in-man
CCCCCCCCCC[C@@]1(C)OC(O)=C(CCCC)C1=O	101033331	OZGVHCUHZTXMPW-LJQANCHMSA-N	310.478	5.835	30	1	DKEF	
CCCCCCCCCCCCCC/C=C/[C@H](O)C(=O)OC	138249009	IOQYRDAQBPDYNV-GVJQPLCZSA-N	312.494	5.168	30	1	DKEF	
CC(C)/C=C1\C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O	299870205	PTANBYHUNIXKEU-YQSOBPKKSA-N	324.464	5.010	30	1	DKEF	in-vivo
C=CC[C@@H](C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099349	FMZRKISERJYFEB-CYBMUJFWSA-N	313.400	5.434	30	1	DKEF	
C=CCc1c(CCC)nc2cccc3c2c1-c1ccccc1C3=O	587207818	WYCZROJBCZEYHD-UHFFFAOYSA-N	313.400	5.127	30	1	DKEF	
N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cc(Cl)c(F)cc12	587629341	LBNSFVGHYDYAQH-UHFFFAOYSA-N	323.129	5.292	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1C=CC=CC=CCC=CCCCC(=O)O	2356627733	URDQSJSEGRMOIT-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2CCC(C)=CC[C@@H](C(C)(C)O)CC1	2356803138	WTKDTHRYBCCEDE-BJLQDIEVSA-N	306.490	5.168	30	1	DKEF	
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(C(C)(C)C)cc1	95594346	ALRQOWKGSMNOEA-LPYMAVHISA-N	309.453	5.872	30	1	DKEF	
CCCCCCCC(=O)CCCCCCCCCC(=O)OC	136299384	QJTGGJRVQKZYMO-UHFFFAOYSA-N	312.494	5.600	30	1	DKEF	
C=CCc1cc(N=O)c(O)c(-c2cc(CC=C)c(O)c(N=O)c2)c1	1857559156	SDBRKOIKPYTDIV-UHFFFAOYSA-N	324.336	5.018	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC[C@H](C)C(=O)CC=C(C)C	2356379565	ZDDXFQXJFFBYPQ-ICSRJNTNSA-N	306.490	5.382	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@@H]13)[C@]2(CN)CCC	2356638252	WWFCGZKHSIEJPS-HJEMKOJISA-N	315.545	5.550	30	1	DKEF	
N#CC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12	1857547697	MJZPHHNXWAUSQK-LJQANCHMSA-N	322.411	5.880	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	27437817	AXSZNOPJKXHJAB-UZCUGSDUSA-N	300.486	5.112	30	1	DKEF	biogenic
C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1cc(O)ccc1O	71294893	JJJNVPBHJYTLFL-QEXPOGAPSA-N	314.469	5.749	30	1	DKEF	
CCCCCCCCn1c(C[N+](C)(C)C)cc2ccccc21	84671427	ZMEPDBLHQRCSGY-UHFFFAOYSA-N	301.498	5.208	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)C3=CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@H]2C1	85839448	PSQJRRAIHLHTRZ-QSQZVVNTSA-N	302.458	5.206	30	1	DKEF	
C[C@H]1CCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1	137507611	LHYJLUDVNRYACS-ZPEMJIOOSA-N	305.834	5.051	30	1	DKEF	
CCCCCCCCCCC=CC[C@H](C)CCC(=O)OCC	2356420563	GAKNGWPTDNFVMV-IBGZPJMESA-N	310.522	6.443	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	2356593826	YGBZFOQXPOGACY-LCLWPZTBSA-N	302.458	5.372	30	1	DKEF	
CC(=Nc1ccc2ccccc2c1)c1cc2ccccc2oc1=O	2356646378	ZWFYPWTZNBSQIB-UHFFFAOYSA-N	313.356	5.087	30	1	DKEF	
CCCCCCCCC=CCCCCCc1ccc(C=O)[nH]1	2356789004	CTSCBBDCQWLNNO-UHFFFAOYSA-N	303.490	6.237	30	1	DKEF	
COc1cc2c(cc1C(C)C)C(=O)C=C1C(C)(C)CCC[C@]12C	13480810	UOTMTFHWVAHDHO-NRFANRHFSA-N	312.453	5.409	30	1	DKEF	biogenic
CCCCCCC[C@@H](CCCC)Oc1ccc(C(=O)O)cc1	169336656	ZJSJZPNYXAEQIO-QGZVFWFLSA-N	306.446	5.683	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C\C(=O)OC)[C@H](C)CC[C@@]12C	238755061	XEHUNSCHBCCOJX-FVJQMMHZSA-N	318.501	5.685	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3C[C@]32C)[C@@H]1CCC(C)=CC(=O)OC	2356559547	KAVIMIJQPMSPSK-WRJHFWDFSA-N	316.485	5.295	30	1	DKEF	
C#C[C@H](O)/C=C/CCCCCCCCCC[C@@H](C)CCCC	13894331	SURKFLRAAGNOJW-UHKITLSUSA-N	306.534	6.264	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]21C	2356458941	WYJKGKPQXWDIQP-JYRKZWEQSA-N	316.485	5.461	30	1	DKEF	
C=CC(=C)CCC=C(C)CC[C@@H]1O[C@]1(C)CC(=O)C=C(C)C	2356528124	QRINGOPCSWYDCI-VQTJNVASSA-N	302.458	5.318	30	1	DKEF	
CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(C)cc3)cc2)SC1=O	13553948	QVKCOYAILHTVFJ-FQEVSTJZSA-N	324.445	5.069	30	1	DKEF	
N#Cc1ccc(-c2csc(/N=N/Cc3cccs3)n2)cc1	169728105	BQRJLXZLSXAYTL-HTXNQAPBSA-N	310.407	5.027	30	1	DKEF	
C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC	85993644	QVGBOMRZGFYUNM-QUJKESNLSA-N	318.501	5.541	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@]2(C)CC1	2356357322	RSZLIDGUVCFNFA-PPQDBTBKSA-N	316.485	5.596	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)CC[C@@]12C	13401922	JHNODZDJDYADGX-LQJIQPLVSA-N	302.458	5.049	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CCC(=O)OC1	14764899	MXACVEULIRNOHC-QAKNJHSXSA-N	316.485	5.439	30	1	DKEF	biogenic
CCCCCC=CC[C@H]1O[C@@H]1CC=CCC=CCCCC(=O)O	2356506182	DXOYQVHGIODESM-RTBURBONSA-N	320.473	5.428	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@H]1CC=CCC	2356523161	JEASEVRLKCJUIP-XSDIEEQYSA-N	316.485	5.517	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1CCCCC=CCCCCCCC(=O)O	2356708844	FFYIZOYJCCKMDJ-RBUKOAKNSA-N	324.505	5.876	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)ccc1O	14887831	CPXDKDFWEZFRKT-HFSMHLIXSA-N	314.469	5.439	30	1	DKEF	
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1	111333372	BGCXKCIPDDNDEV-MIGBRYPXSA-N	316.485	5.295	30	1	DKEF	
CCCCCCCCc1cccc(CCCCCCCC)n1	138609415	IARIVDQPXIQGSO-UHFFFAOYSA-N	303.534	6.888	30	1	DKEF	
CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O	2356745677	PTWSIIUEOFZCHW-UHFFFAOYSA-N	308.421	5.465	30	1	DKEF	
C=CC[C@@H]1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3	3831990	BQFHIOXHOTZDCT-IBGZPJMESA-N	317.432	5.971	30	1	DKEF	
C=C[C@@]1(C)C=C2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)CC1	38819347	RRYPRCLLARNSER-XTDQBWQRSA-N	302.458	5.206	30	1	DKEF	
C=C(C)[C@H]1C[C@]2(C)C[C@@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	169293575	WASZRCKUCAJVNG-HYFFOGBASA-N	317.432	5.850	30	1	DKEF	
CCCCCCCCC/C=C\CCCCCCCCC(=O)O	212528947	SGKRVEFZHKULNA-KHPPLWFESA-N	310.522	6.889	30	1	DKEF	
CC(C)=CCC(=O)C(C)=CCCC(C)=CCCc1ccoc1	2356673505	KICOQGUOSKQVSW-UHFFFAOYSA-N	300.442	5.810	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1CC=CCC=CCCCCCCC(=O)O	2356693163	ZXBWLXDDSYHRTE-RTBURBONSA-N	322.489	5.652	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	14656562	MXYATHGRPJZBNA-HHUCQEJWSA-N	302.458	5.206	30	1	DKEF	endogenous,in-man
CCCCCCCCCC[C@H](C)[C@]1(C)SC(=O)[C@@H](C)C1=O	53262296	SHAIGLACVDJUKQ-MPGHIAIKSA-N	312.519	5.391	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCC(=O)C(=O)OCC	72108496	ZNKONDBMFMTQPD-QXMHVHEDSA-N	324.505	5.766	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C(=O)CC=C(C)C	238759158	OYZWOAWFLZSHEG-UPCLEARKSA-N	304.474	5.302	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCC(C)=CCC[C@]2(C)O[C@@H]2C1	254043504	OEPTXZKKXAKLNP-RLLQIKCJSA-N	302.458	5.152	30	1	DKEF	
Cc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2[C@@H](C)C#N)c1	587630872	RREKSKSRRRKHMA-NSHDSACASA-N	312.775	5.563	30	1	DKEF	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ccc(Cl)cc1)C2	1857600728	LWURURJBXOSBJK-LHOIFUJFSA-N	321.917	5.719	30	1	DKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3	2356418436	JIAKZIZZTWHJAI-PNDFQMOFSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCCCCCC(=O)OC1CCC1	49767277	FFXVDKSPGXHNSU-UHFFFAOYSA-N	324.549	6.954	30	1	DKEF	
CCCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O	85836694	NCCJSLVFKCUXJL-IBGZPJMESA-N	322.533	6.730	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)OC)CC[C@@H]12	103286444	XZYWMVMURJJIFG-BAOOVMHGSA-N	316.485	5.605	30	1	DKEF	
CCCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522480	HXPUZHDQAKVVDG-NRFANRHFSA-N	314.469	5.650	30	1	DKEF	
C[C@@H]1C=CC(=O)[C@@]2(C)CC[C@@H]3[C@@]4(C)C(C)(C)CC[C@@]4(C)C[C@]312	1857641350	UIHICLMRZPCSDR-GGMGRWIBSA-N	300.486	5.400	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1C[C@]2(C)COC(=O)C=C(C)C	238732590	GUKLNFJOOSUNJB-FTQSXLKMSA-N	302.458	5.215	30	1	DKEF	
C=C1CCC=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]1CC2(C)C	2356604825	HOXHUCSLLFMLTP-UFYCRDLUSA-N	324.464	5.561	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(C)c3C)c(C#N)c2c1	587640879	FQLVARQRBAXFER-ZDUSSCGKSA-N	302.421	5.837	30	1	DKEF	
C=C[C@@](C)(O)C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C	2356629102	QKVCQXKQUOAHOH-WOJBJXKFSA-N	306.490	5.094	30	1	DKEF	
C=C1C2=C(C[C@@]1(C)C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2	15475858	HEVXQLBAMFMFKU-IAZPEVBMSA-N	300.442	5.437	30	1	DKEF	in-vivo
Clc1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1Cl	18208044	VEFFWOSIMRUSIL-KEBDBYFISA-N	308.252	5.381	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1	39433926	OQGXDKRHMBRZCS-FYMBVOBGSA-N	302.458	5.106	30	1	DKEF	
C=CCn1c(/C=C/CCCCCCCC)cc(=O)c2ccccc21	71294932	DFOJVNVFWMXPGS-SDNWHVSQSA-N	323.480	5.951	30	1	DKEF	
N#Cc1c(-c2ccc3ncccc3c2)[nH]c2cc(Cl)c(F)cc12	587632226	HBEVNDWNCNCLGT-UHFFFAOYSA-N	321.742	5.047	30	1	DKEF	
CCCCCCCCCCCCCCCC=CC(=O)CCOC	2356560284	UTSWKGVXNYKHFW-UHFFFAOYSA-N	324.549	6.630	30	1	DKEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC=C(C)CC[C@H]12	2356628394	RCAHBKAGTYTMES-RTBURBONSA-N	300.442	5.277	30	1	DKEF	
C=CCC[C@]12CCCC(=O)[C@@H]1Sc1ccc3ccccc3c12	1622811	OOHNHCSMMCSWHD-VQTJNVASSA-N	308.446	5.271	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(CC=O)CC[C@H]21	85697539	CWHLCNVHWBLZRV-HHUCQEJWSA-N	306.490	5.146	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	85994754	NALGVVPRJHXHNM-JWWIWJDOSA-N	306.490	5.676	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc(C(C)(C)C)cc3)[nH]c12	587624455	JTNZXLQDZOLNLU-UHFFFAOYSA-N	322.839	5.966	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C1=C(C)C(=O)[C@@H](C)O1	2356434985	MFIFUIBJYOGPRT-OIPACUDHSA-N	306.490	5.683	30	1	DKEF	
ON=CCCCC=CCCCCCCCCc1cccnc1	2356490616	OYNUMEXFRUTOSB-UHFFFAOYSA-N	302.462	5.541	30	1	DKEF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]1O	2356670018	XDKRWGUPXMHHSI-OMZCGLGVSA-N	306.490	5.024	30	1	DKEF	
CCCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1	85910781	VDOBUMDPVLFOKL-UHFFFAOYSA-N	320.473	5.520	30	1	DKEF	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@H]2CC[C@H]1C3	85989108	DWTRNJFPDXIFSY-IEYHANHQSA-N	316.485	5.129	30	1	DKEF	in-man
N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc(F)c12	587633143	SXNVNZHNCBFHNN-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	587965121	GXYYYZDRTWOADP-VAWYXSNFSA-N	318.420	5.065	30	1	DKEF	
C(=N/c1nc(-c2ccccc2)cs1)\c1cccc2ccccc12	1772657529	YOVRJEZEDLIZKU-FYJGNVAPSA-N	314.413	5.714	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356441341	OGOAAKPRFPKQQC-HLAWJBBLSA-N	316.485	5.542	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1	169292988	OQGXDKRHMBRZCS-IFGSHBFESA-N	302.458	5.106	30	1	DKEF	
Cc1cccc(CSC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1	299824233	BKLDIFDYQXPHMD-QGZVFWFLSA-N	324.445	5.145	30	1	DKEF	
Cc1cc(Cl)cc2c([C@@H](C)C#N)c(-c3cccc(F)c3)[nH]c12	587624867	VOYRVCQBNNBUAZ-NSHDSACASA-N	312.775	5.563	30	1	DKEF	
CCn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21	1772618932	OGSSWWCGBSQXTJ-SFQUDFHCSA-N	319.379	5.013	30	1	DKEF	
C=CCn1cc(-c2nc3ccccc3nc2Cl)c2ccccc21	1857545350	XKMGPNGFOYHLEF-UHFFFAOYSA-N	319.795	5.091	30	1	DKEF	
[N-]=[N+]=Nc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1	1857576037	ODBHHPZMWNXBNS-UHFFFAOYSA-N	313.316	5.555	30	1	DKEF	
CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CCC(C)=CCC1	2356446838	HACHOOOQCLDTSB-UFYCRDLUSA-N	302.458	5.106	30	1	DKEF	
C=CCCC[C@@H]1O[C@@H]1CC=CCC=CC[C@@H]1O[C@H]1CC=CCC	2356465564	ZOVXNMVFZTXOOJ-BURNTYAHSA-N	316.485	5.517	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)COC=O)[C@H]2CC1	2356713030	WBFBLWFBUSYBFM-SSTJLMRISA-N	316.485	5.295	30	1	DKEF	
C=C(C)[C@@H]1CCc2cc(C(C)C)ccc2[C@@]1(C)CCC(=O)OC	43073998	UWAOFNCBECRACO-RXVVDRJESA-N	314.469	5.159	30	1	DKEF	
CCCCCCCCn1ccc2cc(-c3cccc(C)c3)ccc21	64549338	DQZSPIRVZCHSPR-UHFFFAOYSA-N	319.492	6.977	30	1	DKEF	
CCCCCCCC[C@H](CCC/C=C/C(=O)O)C1CCCCC1	85510675	OWAWUPCCFWBDBS-HJDVLLJCSA-N	322.533	6.745	30	1	DKEF	biogenic,in-vitro
CCCCCCC=CCCC(=O)CCCCCCCCCC	2356667897	UWGBVLNRVXTIKA-UHFFFAOYSA-N	308.550	7.393	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)COC=O)[C@@H]2CC1	2356713029	WBFBLWFBUSYBFM-MJCUULBUSA-N	316.485	5.295	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2[C@@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1N=C	34151359	CNYKHMCKXJOMHI-ZRRCRCOKSA-N	306.453	5.214	30	1	DKEF	
CCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CN	43307692	SIMKRJJNARLOTA-LJQANCHMSA-N	324.553	5.027	30	1	DKEF	
C=C[C@]1(C)CC[C@H]2[C@@]3(C)CC[C@@H](C)C(C)(C)[C@@H]3CC[C@@]2(C)O1	238738190	UBIJKKPHASTKQL-CYSNJDBQSA-N	304.518	5.989	30	1	DKEF	
CCCCCCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404672	GUJNEJSQODGWNO-HNNXBMFYSA-N	303.446	5.052	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)O[C@@H]1CCC(C)=CCO	2356449055	YYAIRMIMEMGTKV-QWFCFKBJSA-N	306.490	5.025	30	1	DKEF	
CCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587276760	VADUAKVNKJRGBC-UHFFFAOYSA-N	306.833	6.410	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@@]2(C)CC1	2356357325	RSZLIDGUVCFNFA-VLQCVTHLSA-N	316.485	5.596	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)O	2356731644	UVCUJKGIHXMZTR-PIKOESSRSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCC1=NC[C@@H](c2ccc(Cl)cc2)CC(=O)O1	49872376	PINBXLMYXFRQIN-HNNXBMFYSA-N	321.848	5.130	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	100779049	BFPAVSSBPLQXJZ-BTHPGYMESA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
Cc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)c(C)c1	169686836	YZTIETNRJTZRQG-UDWIEESQSA-N	321.449	5.211	30	1	DKEF	
O=N[C@H](c1ccccc1)[C@H]1O[C@H]1c1ccc(-c2ccccc2)cc1	221252916	COFCVLCCRBDGOM-QHAWAJNXSA-N	315.372	5.301	30	1	DKEF	
Cc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2[C@H](C)C#N)c1	587630824	QJTAETVCUFDXRH-LLVKDONJSA-N	312.775	5.563	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)OC)C[C@@H]1C(=C)C	2356462332	NRZZJIIZNPJMNU-QKNQBKEWSA-N	302.502	6.099	30	1	DKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545428	JKTCVURCUCFDGC-FVKMIIMCSA-N	302.502	5.192	30	1	DKEF	
CCCCCCCCCCCCC[C@@H](C)CCCCCCCC	139646413	ZCELPTJBINQNKO-QHCPKHFHSA-N	324.637	9.074	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](C(=O)O)C[C@]3(C)[C@H]2CC1	238751357	JATONPRVKINGTP-STNJDDFNSA-N	302.458	5.062	30	1	DKEF	
C#C[C@H](O)/C=C/CCCCCCCCC/C=C/CCCCCC	14254340	HEXQBSKJVUFXNG-AMPPGYCNSA-N	318.545	6.574	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO	14654612	HJFXJURSUUYZPR-GDVLXBNMSA-N	304.474	5.303	30	1	DKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C[C@@H](O)C=CC1=O	40864127	DBUSTNYCUZODJT-MKFDURGXSA-N	314.469	5.222	30	1	DKEF	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)O[C@H]1CO	200811804	DSWPRMYGLZQURA-MUGJNUQGSA-N	312.538	5.575	30	1	DKEF	
CC[C@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C(=O)C=C(C)CC[C@@H]12	2356689355	GGPBAWLYQUDYPI-SAJDGTNDSA-N	316.485	5.280	30	1	DKEF	
CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NO	231934456	DWUNPFBWVHLUMP-AVHBIOJASA-N	319.489	5.638	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)CC[C@@]2(C)O[C@@H]2CC1	2356502098	XQZQXQLDHMBISU-YSTOQKLRSA-N	304.474	5.184	30	1	DKEF	
Cc1ccccc1CSC1=C(O)C[C@@H](c2ccccc2)CC1=O	299824189	BDRZQICQGOUEEV-QGZVFWFLSA-N	324.445	5.145	30	1	DKEF	
CCCCCCCCCCN1CC[C@@H](c2cccc(O)c2)C1	1857653503	FBOQGLSPTCBDLZ-LJQANCHMSA-N	303.490	5.322	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC=C(C)CCC=C(C)CC1	2356539131	DJPPBEMMOBHKTP-IBGZPJMESA-N	304.474	5.605	30	1	DKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356733530	BQTTYKVRRLHMQQ-ODDFEKQZSA-N	300.486	5.400	30	1	DKEF	
C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	14656559	MXYATHGRPJZBNA-GRLGQGAKSA-N	302.458	5.206	30	1	DKEF	endogenous,in-man
CCCCCCCCCCCC[C@@H](C)CCCCCCCC	114994014	FMYOFMOARCOJGG-QFIPXVFZSA-N	310.610	8.684	30	1	DKEF	
C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1	140347975	HUQBQHDAVDLYEP-JLVMWRPASA-N	302.458	5.827	30	1	DKEF	
CCCCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCC(=O)O	213762975	SFIBXKABWRNYKQ-RLZWZWKOSA-N	318.457	5.396	30	1	DKEF	in-vitro
C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(COC=O)CCC[C@]32C)C1	238731896	JXPKBFUNSZASSN-QSUVIHHLSA-N	316.485	5.295	30	1	DKEF	
C/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/c2occ(C)c2CC1	238776924	QMQFHRCINLPALK-XHUYEXSKSA-N	300.442	5.602	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@@H](C)C(=O)CC	2356401278	YMFDMDAQGGVIJO-OVWQWFNUSA-N	308.506	5.606	30	1	DKEF	
C#CCCCCCCCCCCCC/C=C\CCCCCC	140145254	WCYHFRJHYKGNLC-PEZBUJJGSA-N	304.562	7.827	30	1	DKEF	
CCCCCCCC/C=C/CCCC/C=C\CCCC(=O)OC	238779992	FMHNMYHFFUNJDC-RMJOMTDHSA-N	322.533	6.753	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)O	2356731646	UVCUJKGIHXMZTR-QGZVKYPTSA-N	302.458	5.372	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC=CC(C)(C)O	2356776433	WOEPMBZJDUYQTP-HXUWFJFHSA-N	306.490	5.094	30	1	DKEF	
O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)sc1Cl	28824650	LVISOYBORXXSIX-KBXRYBNXSA-N	309.217	5.507	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)NCCCC	43706105	GISPPWDLKMGGSY-UHFFFAOYSA-N	311.554	6.384	30	1	DKEF	
C[C@@H]1CCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1	137507531	LHYJLUDVNRYACS-IQRLKCEISA-N	305.834	5.051	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@H]1O[C@@H]1CC=CCC	2356523159	JEASEVRLKCJUIP-PLACYPQZSA-N	316.485	5.517	30	1	DKEF	
C=C[C@]1(C)C=C2[C@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)CC1	2356631886	RRYPRCLLARNSER-IZHFEEFNSA-N	302.458	5.206	30	1	DKEF	
C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@H]2O[C@]2(C)CC1	2356788227	WSGXBPRPBRULLQ-MTQWCTHYSA-N	302.458	5.104	30	1	DKEF	
Cc1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(C)o1	98084222	JLHZRVBPCCDDDD-JLHYYAGUSA-N	302.373	5.460	30	1	DKEF	
CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O	136075583	IDUOLJVTGNEBPF-YWZLYKJASA-N	300.442	5.126	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)/C=C\C=C(/C)C(=O)C1	169363008	FBCYNTCAJCSDGD-GKHZGZNFSA-N	302.458	5.008	30	1	DKEF	
C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]21	257395973	CJJZEVAUBPFXFN-QOJCHSLYSA-N	302.458	5.372	30	1	DKEF	
Cc1cccc(C)c1SC1=C(O)C[C@H](c2ccccc2)CC1=O	299826446	HKIBPJKLCORNFE-INIZCTEOSA-N	324.445	5.312	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356495070	DLHWPYSSQZPMPN-AJYBTWMASA-N	304.474	5.293	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC=C(C(=O)OC)[C@@]3(C)CC[C@@H]2C1	2356525652	WWNPASKJGRKALG-YUCXSWCWSA-N	316.485	5.295	30	1	DKEF	
C=C1CCC=C(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H]1CC2(C)C	2356604823	HOXHUCSLLFMLTP-HSALFYBXSA-N	324.464	5.561	30	1	DKEF	
Cc1ccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc2c1	26667019	GVPIJENPYWAFFO-SOFGYWHQSA-N	305.465	5.186	30	1	DKEF	
Cc1cccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12	26719234	UZMWVSJVDLAQMF-SOFGYWHQSA-N	305.465	5.186	30	1	DKEF	
CCCCCCCCCCCCCCOC(=O)c1cc[nH]n1	1857567303	QITKXFZHQZWYGM-UHFFFAOYSA-N	308.466	5.268	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC)[C@@H]2CC[C@H]1C3	2356442643	LESNSHGANYUBKV-HRYJEPKJSA-N	304.474	5.286	30	1	DKEF	
CCCCCCCCCC[C@@H](O)[C@@H](CCCCCC)C(=O)O	98208884	OYDUHHOWTJLUGL-QZTJIDSGSA-N	314.510	5.549	30	1	DKEF	in-vitro
CCc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1	299832480	MGOMOMFJLFDPKQ-INIZCTEOSA-N	324.445	5.257	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(C#N)c2c1	587642170	QAZKNDZRRZEVJL-GFCCVEGCSA-N	308.812	5.873	30	1	DKEF	
COc1ccc(/C=C(\C)C(=O)/C=C/c2ccccc2Cl)cc1	653895769	MEBYBXDJFUMPSQ-KAQIVPQOSA-N	312.796	5.034	30	1	DKEF	
CCCCC/C=C\CCC[C@@H](O)CCCCCCCCCC	114639738	KQFXZKMDZTUIAI-JNSUZQQQSA-N	310.566	7.185	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@H]2C=C(C(C)C)C(=O)CC(C)=CCC1	2356467627	XYGZKBQEGUFULA-VQTJNVASSA-N	302.458	5.152	30	1	DKEF	
CCCCCC=CC[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O	2356603543	KRSYJESLBARMQB-MSOLQXFVSA-N	318.457	5.086	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC)CCC[C@]21C	2356615505	INBLAAWSUQYLMK-XKRYSZRTSA-N	320.517	5.129	30	1	DKEF	
CCCS/C(=N/C1CCCCC1)NCc1ccc(Cl)cc1	13862762	HJNKQAOONGVANV-UHFFFAOYSA-N	324.921	5.262	30	1	DKEF	
CCCCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587489209	NMDGFRHRADMTFP-FQEVSTJZSA-N	318.457	5.429	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2C[C@@H](C(C)(C)O)CCC(C)=CCC1	2356751500	KQSBJTJPCDQOJR-BJLQDIEVSA-N	306.490	5.168	30	1	DKEF	
CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)NO	38147985	DWUNPFBWVHLUMP-MLFLMRJSSA-N	319.489	5.638	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C(=O)[C@H](C)C(=O)CC	2356401276	YMFDMDAQGGVIJO-LISAXSMJSA-N	308.506	5.606	30	1	DKEF	
CCCCCCCCCCCCCCCC[N+](C)(CC)CC	49680020	MNLDBQOQUVHUBU-UHFFFAOYSA-N	312.606	6.954	30	1	DKEF	
CCCCCCC[C@H](CCCC)Oc1ccc(C(=O)O)cc1	169336658	ZJSJZPNYXAEQIO-KRWDZBQOSA-N	306.446	5.683	30	1	DKEF	
CCCCCCCCCCCc1c(O)c2ccccc2oc1=O	1772619347	ODRDVCJIWNKLIO-UHFFFAOYSA-N	316.441	5.572	30	1	DKEF	
Cc1sc(NN=C2CCCCCCC2)nc1-c1ccccc1	169330851	AWLWAKMQFARXNP-UHFFFAOYSA-N	313.470	5.631	30	1	DKEF	
Cc1cc2c(cc1C(C)C)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C	238775216	LJLGJZWWKVXACU-OAQYLSRUSA-N	312.453	5.595	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C(=O)[C@@H](C)C(=O)CC	2356401275	YMFDMDAQGGVIJO-CUSZFKRNSA-N	308.506	5.606	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=C)C[C@H]1C(=C)C	2356667450	MNEQWCPAUUCARI-XFIJJGBISA-N	316.485	5.171	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O	5839393	PHJADXZUQNOLEH-VEUUUYJLSA-N	314.425	5.162	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2cc(F)sc12	27858582	LUZMKZLFBKGYNO-FNORWQNLSA-N	315.457	5.078	30	1	DKEF	
O/N=C1\CCC(C2CCCCC2)=C1c1ccc(F)c(Cl)c1	35977948	MIQAYLDHNPZRJX-CAPFRKAQSA-N	307.796	5.437	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(C)C[C@@H](OC(=O)c3ccccc3)[C@H]12	238754752	XREWXRLFVPMZBA-XRXFAXGQSA-N	324.464	5.417	30	1	DKEF	
C=C1C(O)=C(C)[C@H](/C=C\c2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12	238756912	CWSHIHSWHXZXRV-SNLNLJTPSA-N	312.453	6.143	30	1	DKEF	
C=C(C)[C@@H]1C=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC1=O	2356486568	XCLKNXURBGEDOT-LQJIQPLVSA-N	304.474	5.088	30	1	DKEF	
CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(C)cc1	43066306	PWZQJKLIXMRMRT-LJQANCHMSA-N	309.434	5.117	30	1	DKEF	
C=C[C@@H](CCCCC)O[C@@H]1CC(=O)O[C@@H]1CCCCCCC	44093624	RBCKNBHWQGGROR-RCCFBDPRSA-N	310.478	5.183	30	1	DKEF	
Cn1cc(/C=N/C(c2ccccc2)c2ccccc2)c2ccccc21	84711270	YFRGJCVGNMIRPT-LFVJCYFKSA-N	324.427	5.387	30	1	DKEF	
C=CC/C=C\C/C=C\CCCCCC/C=C\CCCC(=O)O	169621947	GQFGEDPYHNAYRX-RWDPQMMFSA-N	304.474	6.217	30	1	DKEF	
C[N+]1=C(C/C=N/c2ccccc2Cl)C(C)(C)c2ccccc21	169692240	ILYREJADUPQETG-FYJGNVAPSA-N	311.836	5.139	30	1	DKEF	
C=CCc1cccc2nc([C@H](CC)O[C@H]3CCC[C@@H](C)C3)[nH]c12	587952429	QQUVBBSIZFMMHM-HFTRVMKXSA-N	312.457	5.338	30	1	DKEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(C)(C)C[C@@H]1[C@]23C=C(C)C(=O)O	2356323009	FPWHFMZLJGVPHS-IVABAYMNSA-N	302.458	5.062	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)CCC=C(C(=O)O)CC[C@@H]12	2356463934	RSEPFMSDFDKJDO-CMKODMSKSA-N	302.458	5.516	30	1	DKEF	
C=CCCCC=CCCCC(=O)CCCCCCCCCC	2356506527	FHJCKWVRJORHEH-UHFFFAOYSA-N	306.534	7.169	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)CC=CC(C)(C)O	2356776431	WOEPMBZJDUYQTP-FQEVSTJZSA-N	306.490	5.094	30	1	DKEF	
CCCCCCC(C)(C)c1ccc(-c2ccc(C#N)cc2)c(O)c1	28822134	VCLQHVSMWNAQAW-UHFFFAOYSA-N	321.464	6.179	30	1	DKEF	
N#Cc1ccc(Oc2cccnc2)cc1Oc1cccc(Cl)c1	73297851	KMVJIMKADALXAU-UHFFFAOYSA-N	322.751	5.191	30	1	DKEF	
C=C1C(=C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3	2356430218	PSYHRAYZVNGJFI-IZTFOULLSA-N	314.469	5.206	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356580641	UKAMKZVMFOARFT-WAOWUJCRSA-N	316.485	5.461	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	13660276	YGBZFOQXPOGACY-PHTPXRQOSA-N	302.458	5.372	30	1	DKEF	
Cc1cccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1	299832967	MMHFPQLMEUZHIC-HNNXBMFYSA-N	310.418	5.003	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](C)CC[C@@]23C)O1	2356661205	UBIJKKPHASTKQL-NUKYBCBUSA-N	304.518	5.989	30	1	DKEF	
CCC=CCC=CCC=CC[C@H]1O[C@@H]1CC=CCCCC(=O)O	2356709319	YKIOHMXLFWMWKD-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	40957290	JBCSKFKLXZHIIW-NUSFMGPTSA-N	319.861	5.442	30	1	DKEF	
CCCCCCCCCCCC[C@H]1O[C@@H]1CCCCC(C)C	85659651	PJHDGXKZPWJTBM-NHCUHLMSSA-N	310.566	7.281	30	1	DKEF	
CCCCC[C@@H]1/C=C\C#CCCCCCCCCCC(=O)O1	169329919	SWAJINGSDCMTLB-RBAUTDOXSA-N	304.474	5.563	30	1	DKEF	
C=C(COC(=O)/C(C)=C\C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	238747948	XQLQPBPIBHJNGB-JYYPGJHSSA-N	302.458	5.215	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C1CCOC1=O	2356412890	GFLZVIUGJVSYJX-HLIPFELVSA-N	302.458	5.049	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(OC)c3)c(C#N)c2c1	587643218	SNGRDSMMWINDLH-CYBMUJFWSA-N	304.393	5.229	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@@H](C)C(=O)OCC	2356779457	RZZYWMRESINMNS-NRJJLHBYSA-N	318.501	5.541	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCCCCCCCCC	49872217	HVQYKJVJIUKLMD-RABMLOOZSA-N	306.534	6.408	30	1	DKEF	
CCCC/C=C\CCCCCCCCCCCCCCCCC	169622554	WQEZEKRSGPOGMO-LUAWRHEFSA-N	322.621	8.994	30	1	DKEF	
CCCCCCCC/C=C\CCCCC[C@@H]1CCC[C@@H](C)N1	238753110	MCONQKHTWCXBGX-XUGGCNTGSA-N	307.566	6.774	30	1	DKEF	
C[C@@H](C#N)c1cccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1	587189069	YAZXOKAPPAXTFB-ZDUSSCGKSA-N	303.409	5.154	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)C(=O)CC=C(C)C	2356514881	OYZWOAWFLZSHEG-HXUWFJFHSA-N	304.474	5.302	30	1	DKEF	
N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)c1	26404	QZFNOBVDHSIXMR-UHFFFAOYSA-N	318.445	5.180	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)C[C@H]1c1c(O)cc(CCCCC)cc1O	3871850	ZTGXAWYVTLUPDT-ZWKOTPCHSA-N	314.469	5.847	30	1	DKEF	biogenic,in-vitro
CCCCCCCC/C=C\C=C\C=C\[C@H](O)CCC/C=N/O	43300141	GHJAWXJFDOMCMC-ZZAFDYQHSA-N	307.478	5.397	30	1	DKEF	
CCCCCC/C=C/CCCCc1cccc(O)c1C(=O)O	85507044	MIZHBYBTXKRAFP-BQYQJAHWSA-N	304.430	5.330	30	1	DKEF	biogenic,in-vitro
C=CCc1cccc2nc([C@H](CC)O[C@H]3CCC[C@H](C)C3)[nH]c12	587952432	QQUVBBSIZFMMHM-ZVZYQTTQSA-N	312.457	5.338	30	1	DKEF	
O=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12	1772602523	JXPWZELWNJXWIG-VAWYXSNFSA-N	309.368	5.284	30	1	DKEF	
CC1=C2C[C@H]3CC[C@@H](C)[C@@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1	2356368047	KYHGMAMSMKVWEW-MJCKSOBWSA-N	324.464	5.057	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)O	2356731642	UVCUJKGIHXMZTR-LCLWPZTBSA-N	302.458	5.372	30	1	DKEF	
C=C(CCCCCCCC(=O)NO)c1ccc2ccccc2c1	103206869	UUJMCLGIRMRVPM-UHFFFAOYSA-N	311.425	5.089	30	1	DKEF	
C/C(O)=C\C(C)=N\c1ccc(-c2cnc(-c3ccccc3)o2)cc1	103520702	FWRVKRFJRCPBHQ-IVUYBEGISA-N	318.376	5.563	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC	2356570196	AOKUBKCGRXTZDV-DZKDUJFISA-N	320.517	5.765	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@H](O)[C@@H](O)C=C	2356791772	IYGJQPJDPCZHOJ-SFTDATJTSA-N	316.485	5.036	30	1	DKEF	
Cc1cc(Cl)cc2c(N=[N+]=[N-])c(-c3ccc(Cl)cc3)[nH]c12	587624750	UHANQMZVOHDNAO-UHFFFAOYSA-N	317.179	6.392	30	1	DKEF	
CCCCCCCCCCc1ccc2[nH]cc(CCN)c2c1	34801050	TYGFQVPXFAQMRF-UHFFFAOYSA-N	300.490	5.352	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc(Cl)cc3)[nH]c12	587624561	OQHJCZBKCSKQNJ-UHFFFAOYSA-N	301.176	5.322	30	1	DKEF	
C=CCc1cccc2nc(CCSCc3ccc(C)cc3)[nH]c12	586971546	UGHTWANHKBUFGD-UHFFFAOYSA-N	322.477	5.076	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@H]2/C=C(\C)CC/C=C(/C(=O)O)CC[C@H]12	59779168	WFSJUNZXGBJBSF-FDIPDKTDSA-N	302.458	5.372	30	1	DKEF	
CCCCC/C=C\C=C/C(=O)CCCCCCCC(=O)OC	144400755	XOSMLGFHFPGNQV-YUKZMVOFSA-N	308.462	5.152	30	1	DKEF	
C#CCCC[C@@H]1OC(=O)[C@H]1CCCCCCCCCCCC	205930427	HALRAOWWFTZVFV-OALUTQOASA-N	306.490	5.643	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(Cl)c(C)c2[nH]1	587956416	ARVFWJRMTOOJPD-UHFFFAOYSA-N	302.849	5.431	30	1	DKEF	
CCCCC[C@@H]1C(=O)C=C/C1=C/C=C/C/C=C\CCCC(=O)O	169622156	JTSWNPYSJJAOQQ-UILHMMCHSA-N	316.441	5.006	30	1	DKEF	
CON=CC[C@@H](C)CCCCCCCCCc1cccnc1	2356580099	LECSJJGLAIDHCM-SFHVURJKSA-N	304.478	5.403	30	1	DKEF	
C=C(O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@@H](C)[C@@H]13)C(C)=CC	2356738692	RSEWWPVAFXAFFP-BVJIBDCISA-N	316.485	5.411	30	1	DKEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H]([C@@]2(C)CO2)CC/C(C)=C/CC1	6041936	MIEWOGXTDVXGTN-PCSDAQJOSA-N	304.474	5.186	30	1	DKEF	
CCCCC/C=C\CCCCC[C@H](C)CCCCCCCC	169622555	CFLRHPQYBXOMBU-OTDUKCBNSA-N	308.594	8.460	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC	169647318	WYJKGKPQXWDIQP-RTJUBGPPSA-N	316.485	5.461	30	1	DKEF	
C=CC=CCC=CC[C@H]1O[C@@H]1CCCCCCCCCCC	2356406978	MNOQVNSRLYAHLG-NHCUHLMSSA-N	304.518	6.753	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(C)=O)CCC[C@]21C	2356575711	YBLIDJPVHJRRHG-NCYKPQTJSA-N	300.486	5.877	30	1	DKEF	
CC(C)=CCC[C@@H]1O[C@@H]1[C@@H]1CC[C@](C)(C#N)[C@@H]2CCC(C)=C[C@H]12	2356667819	QMURQCQTEBBJJK-HUJIQXBTSA-N	313.485	5.413	30	1	DKEF	
Clc1ccc([C@H](ON=C2CCCCC2)c2ccccc2)cc1	49113075	MJWGIJXLBVVMLT-LJQANCHMSA-N	313.828	5.766	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3cn(C)c4ccccc34)[nH]c12	587627490	YGMUWWGRYRBWMH-UHFFFAOYSA-N	319.795	5.160	30	1	DKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@H](C(=C)C)[C@]2(C)CCC(=O)O	2356483441	KOGQVZPWHUCOTQ-VBEQINLCSA-N	302.458	5.228	30	1	DKEF	
CC1=CCCC(C)=CCC2=C[C@@H](O)[C@@H](CC2=O)CC(C)=CCC1	2356782237	DFVHKIYTXPDJJK-TZIWHRDSSA-N	314.469	5.056	30	1	DKEF	
CCC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C	29336220	HRNSKLIDNAZYMX-PAAZSCCJSA-N	324.464	5.759	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCc1nnc(C)o1	138458211	VVPLDHNBIMIQSY-KHPPLWFESA-N	320.521	6.568	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)[C@@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	195515535	ICHOXYDNXCNWBS-IFLVHQMJSA-N	314.469	5.705	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c([C@@H](C)C#N)c2c1	587644244	RJUNBOZBGCLKAV-KBPBESRZSA-N	303.409	5.370	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C1=C(C)C(=O)[C@H](C)O1	2356434984	MFIFUIBJYOGPRT-AFIMGQEJSA-N	306.490	5.683	30	1	DKEF	
C=C(C/C=C/C=C/CCC(C)C)C[C@H](C)C/C(C)=C/C(=O)O	169621969	OKFYWUOJDXMQSW-OEBVKYHASA-N	304.474	5.929	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c([C@@H](C)C#N)c2c1	587639861	AAJFXGXTRGYKMT-KBPBESRZSA-N	320.411	6.115	30	1	DKEF	
C=C1[C@H]2CCC(=C)[C@@H](CCC(C)=CC(=O)O)[C@@]2(C)CC[C@H]1C	2356489548	AYZMGUHJPVGYEB-VXXKDZQQSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCC=CCCCCCCCCCCC(=O)O	2356542187	NCSORJRFQDBVHT-UHFFFAOYSA-N	310.522	6.889	30	1	DKEF	
CCCCCCCCCCCCCCC/C=C/COC(C)=O	59725359	XHGCKQBAWYPUGL-ISLYRVAYSA-N	310.522	6.587	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C\1C(=O)O	100266444	PHJADXZUQNOLEH-UPGPRPBLSA-N	314.425	5.162	30	1	DKEF	
C=CC[C@H](NCc1ccc(F)c(F)c1)c1cc2ccccc2o1	103208556	HLSYNFDAWYRGSQ-KRWDZBQOSA-N	313.347	5.118	30	1	DKEF	
CCCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527782	WNGRSBMWTSJOAK-MRXNPFEDSA-N	300.442	5.260	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccc(F)cc12	26667015	DXFCMJRPLAUJIY-FNORWQNLSA-N	309.428	5.016	30	1	DKEF	
NCCCCCCC#CCCCCCCCCc1cccnc1	38882458	AQLWXOUEHFQEHZ-UHFFFAOYSA-N	314.517	5.267	30	1	DKEF	
CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1	103242434	AMXUYPNCPDZBFZ-UHFFFAOYSA-N	320.928	5.519	30	1	DKEF	
CCCCCCCCCCCCNC(=S)OCCCC	73354730	HYKHJVBLFVLXDD-UHFFFAOYSA-N	301.540	5.599	30	1	DKEF	
Cc1cc2oc1C=C(C(C)C)CC[C@]1(C)O[C@@H]1CC[C@@H](C)C2	2356416707	CAYPXRVDKAIIKY-XMCHAPAWSA-N	302.458	5.538	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=CO)CC[C@]32C)O1	2356571532	UCDSMLXJQYAOQM-ZVXZJYCBSA-N	318.501	5.795	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)O	2356611470	XSMNGDCOAWRVBS-RAUXBKROSA-N	304.474	5.596	30	1	DKEF	
C=C1CC[C@@H]2CC(C)(C)CC[C@]2(C)[C@H]1Cc1ccoc1CC=O	2356637875	IQLAEXBPFFIDNI-LQWHRVPQSA-N	314.469	5.362	30	1	DKEF	
CCCCCCCCCCCCC[C@H](C)CCCCCCCC	139646537	ZCELPTJBINQNKO-HSZRJFAPSA-N	324.637	9.074	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	238741624	CETXCWDHIXKQQJ-XUMLPFHTSA-N	304.474	5.295	30	1	DKEF	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC(=O)OC	238743771	YGQIWTWLCNQDBT-RTBURBONSA-N	324.549	6.545	30	1	DKEF	
C=CCc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12	587960205	YNNSJULIVATDAL-UHFFFAOYSA-N	324.427	5.549	30	1	DKEF	
COC(C)(C)C1=CC=C(C)CC[C@H]2O[C@]2(C)CCC=C(C)CC1	2356596322	IVESFYBFQSGMDH-TZIWHRDSSA-N	318.501	5.742	30	1	DKEF	
C=C(C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356646632	JRWLCFVPJFFOTJ-OTHWRCMBSA-N	314.513	5.502	30	1	DKEF	
Cc1c([C@H](C)C#N)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625389	HEHNGDGFYNHIBB-ZCFIWIBFSA-N	320.236	5.141	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](CO)CCC1	1857602729	NZOSYISUDYDDRR-HOJAQTOUSA-N	306.490	5.025	30	1	DKEF	
CCCCCCCCCCCC=CCCCCCCCC(=O)O	2356430250	RHFTWTKMOXRXEI-UHFFFAOYSA-N	324.549	7.279	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)CC=C(C(=O)O)CC[C@H]3[C@H]12	2356632598	PFAVBDISXGWGPS-VDWQKOAOSA-N	302.458	5.206	30	1	DKEF	
CO/N=C/[C@H](C)CCCCCCCCCCCc1cccnc1	14614003	GXXNNIJFIZIMSW-ACXJOVJBSA-N	318.505	5.793	30	1	DKEF	
CCCCCCCn1c(Cc2cccc(Cl)c2)n[nH]c1=S	299824255	GLGRURGHZBYMQW-UHFFFAOYSA-N	323.893	5.155	30	1	DKEF	
CCCCCCCCn1cc(CNCCC)c2cc(F)ccc21	1772620040	XXTGJFZBZXZPNZ-UHFFFAOYSA-N	318.480	5.641	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(COC)CCC[C@@]21C	2356615502	INBLAAWSUQYLMK-CRSSMBPESA-N	320.517	5.129	30	1	DKEF	
C=C1C[C@@H]2C=C(C)CCCC(C)=CCC[C@@]3(C)O[C@@H]3CC2=C1C	2356791123	GKVRPEUJOMORMB-KSEOMHKRSA-N	312.497	6.283	30	1	DKEF	
C=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OCC)cc4[C@H]3CC[C@]12C	6716093	URFNCMFBCBQWDD-ONFYXGJMSA-N	312.453	5.203	30	1	DKEF	
CCCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	95099404	NBMLMSKCRDAYOE-ORZIMQNZSA-N	306.490	6.441	30	1	DKEF	biogenic,in-vitro
Cc1ccc(C(=O)/C=C/c2ccc(OC3CCCC3)cc2)cc1	1857543020	SLCFFJSQQRFDAT-XNTDXEJSSA-N	306.405	5.213	30	1	DKEF	
CCCCCCCCCC=CCCCC=C[C@H](C)C(=O)OCC	2356340427	OTOGKABYOCFWKM-FQEVSTJZSA-N	322.533	6.609	30	1	DKEF	
C=C1CC[C@@H]2C(=C)[C@H](C)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)O	2356489547	AYZMGUHJPVGYEB-GVZBARQTSA-N	302.458	5.372	30	1	DKEF	
CCCCCC=CCC=CCCCCCCCC(=O)C=C(C)O	2356766194	OJWOVWAXBGTAKM-UHFFFAOYSA-N	320.517	6.831	30	1	DKEF	
C=C[C@H](C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	2356494014	OTMSOXXKQJJZMK-AQSUADJNSA-N	304.474	5.452	30	1	DKEF	
C=CCCCCCCCC=CCC=CCc1cc(O)cc(O)c1	2356633021	LCWPYPGTXXGARZ-UHFFFAOYSA-N	314.469	6.060	30	1	DKEF	
COc1ccc(/C(O)=C/C=N/c2cc(Cl)ccc2Cl)cc1	104691977	PVKFUKVPQIJXHO-NOIABEBTSA-N	322.191	5.303	30	1	DKEF	
CCCCCCCC/C(O)=C/C(=O)CCCCCCC(=O)O	153542060	CNVWOSPGSZAQEZ-NXVVXOECSA-N	312.450	5.173	30	1	DKEF	
CCCCC/C=C/CCCCC[C@@H](C)CCCCCCCC	169622535	CFLRHPQYBXOMBU-GNNUASRNSA-N	308.594	8.460	30	1	DKEF	
Cc1cccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c1	653857953	MAXHEVSPPQZBII-NBVRZTHBSA-N	304.389	5.257	30	1	DKEF	
C=C1CCC[C@]23Oc4ccc(O)cc4C[C@]2(C)[C@H](C)CC[C@]13C	2356803352	WZYVJXDUUUEAEV-NMSZZDKCSA-N	312.453	5.249	30	1	DKEF	
CCCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2	3149146	GTIXDCNYFMVYOL-UHFFFAOYSA-N	310.485	5.360	30	1	DKEF	biogenic
CCCCCCCCCCCCCCCC(=O)OC1CCCC1	49746497	BIUHJRCKXQFHTJ-UHFFFAOYSA-N	324.549	6.954	30	1	DKEF	
O=C(/C=C/c1cccs1)c1ccc(/C=C/c2ccccc2)cc1	73198788	OTSXLJVTUNRVSQ-IDRAWEHWSA-N	316.425	5.815	30	1	DKEF	
Cc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(C)c1Cl	96924164	UZIPRZUXUHSPBN-BQYQJAHWSA-N	321.203	5.212	30	1	DKEF	
CCCCCCCCC=CCCCCC=CCCCC(=O)O	2356329048	RCYNQXHBZULXMM-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
N#Cc1c(-c2ccccc2Cl)[nH]c2ccc(F)c(Cl)c12	587628945	WDHBWADGULFDLA-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(C)c3)c([C@@H](C)C#N)c2c1	587641898	KRJJKAJVQHIQPB-CVEARBPZSA-N	316.448	6.284	30	1	DKEF	
CCCCCCCCCCCCCC=CC(O)=C(O)C(=O)O	2356332001	YJNRBSIIJBOEIF-UHFFFAOYSA-N	312.450	5.656	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2CC1	2356508438	XBVDJMSSGLJRIM-ZRNYENFQSA-N	304.474	5.184	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CC[C@H]1C(C)(C)CCC[C@@]1(C)O	2356576156	PLLHWMYBSLKKMY-YSIASYRMSA-N	308.506	5.007	30	1	DKEF	
CCCCCCCCCCC(=O)/C=C/C=C/C(=O)CCCCC	169622783	KNBTZQJOALZUDH-JSAVKQRWSA-N	320.517	6.348	30	1	DKEF	
C=C(C)[C@@H]1C[C@@]2(C)C[C@@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	40975929	WASZRCKUCAJVNG-HOIFWPIMSA-N	317.432	5.850	30	1	DKEF	
CCCCCCCCCC1=C(O)C(=O)C(CCCC)=C(O)C1=O	169336126	NGJOTAMAARKXMD-UHFFFAOYSA-N	322.445	5.093	30	1	DKEF	
C/C1=C\C=C(\C(C)C)C(=O)C/C(C)=C/CC[C@@H](C)CC(=O)C1	238767353	KXPOJWWZRQCMOF-WUGFTYQZSA-N	302.458	5.200	30	1	DKEF	
C=C[C@@](C)(CCC=C(C)CCC=C(C)C)c1ccc(O)c(O)c1	2356479671	ZBZZDHDWRSFLAY-NRFANRHFSA-N	314.469	6.014	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC[C@@H]12	13384704	RCAHBKAGTYTMES-YWPSPQSZSA-N	300.442	5.277	30	1	DKEF	
CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C	29338200	YBDAWFPAGARINU-ZNFWXQDMSA-N	314.469	5.318	30	1	DKEF	
C=C1/C=C/C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2	96928253	WKMBMCLZAODHON-WAFZFUDPSA-N	310.437	5.053	30	1	DKEF	
CCCCCCCCCCCCCCN1C[C@H](C)O[C@@H](C)C1	144856616	RHIAIJKBSAWEJK-PMACEKPBSA-N	311.554	5.797	30	1	DKEF	in-vitro
C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccccc1	299832489	HEHFXRMJKYDWMC-RZUBCFFCSA-N	324.464	5.584	30	1	DKEF	
CC(C)Oc1ccccc1C(=O)/C=C/c1ccc2ccccc2c1	299864781	MUFMZFFQNRWXJT-WYMLVPIESA-N	316.400	5.523	30	1	DKEF	
C=CCc1cccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12	587073326	GEYROVNJAAQKRR-UHFFFAOYSA-N	322.839	5.219	30	1	DKEF	
CCCCCCCCCCCCC/C=C/C1=N[C@@H]1C(=O)OC	53133366	UOLCWKPNWDZCIP-ZPICJPFVSA-N	307.478	5.240	30	1	DKEF	
CCCCC[C@H]1C(=O)C=C/C1=C/C=C/C/C=C\CCCC(=O)O	169622157	JTSWNPYSJJAOQQ-BEJNIAJHSA-N	316.441	5.006	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(SC)cc2[nH]1	587957288	VFAMSLORHNRJCC-UHFFFAOYSA-N	300.471	5.191	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)CC[C@]41CO1	2356604184	QXZOAPKNUPCJHX-IEYHANHQSA-N	302.502	5.578	30	1	DKEF	
C=CCC[C@@]12CCCC(=O)[C@H]1Sc1ccc3ccccc3c12	1622810	OOHNHCSMMCSWHD-UXHICEINSA-N	308.446	5.271	30	1	DKEF	
Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12	40401802	BVCPWHHJIAYYTM-UHFFFAOYSA-N	324.387	5.154	30	1	DKEF	
C/C(=C\C=N\O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	45353314	PCWLLZGPLJKUCP-AYIVAGCXSA-N	309.538	6.832	30	1	DKEF	
C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OC)c1	95617315	YPQVFGRVXHFVNH-ZDJZVTAXSA-N	314.469	5.927	30	1	DKEF	
CO[C@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705239	SGLHGGVEOQKJDM-VSKRKVRLSA-N	316.400	5.181	30	1	DKEF	
C[C@@H](c1ccccn1)N(/C(O)=N/c1ccccc1)C1CCCCC1	261781	UGUARVRGSHGIGV-INIZCTEOSA-N	323.440	5.023	30	1	DKEF	
CC/C(CCCCC/C=C\CCCCCCCC(=O)O)=N/O	64539527	MGXBHDJXVAWBPH-LULARPCESA-N	311.466	5.549	30	1	DKEF	
CCCCCCCC[C@H](CCCCCCCC(=O)O)OC	85857809	OJVARKQKLHOOKH-QGZVFWFLSA-N	300.483	5.567	30	1	DKEF	
CCCCCCCC/C=C\C/C=C/C=C/[C@@H](O)CCCC(=O)O	231931226	LSADDRSUZRRBAN-LYVBJVMCSA-N	322.489	5.412	30	1	DKEF	
C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1	28951736	RTHZGXDDKDOBFV-FXONDUCNSA-N	319.861	5.442	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@H]2[C@H]1COC(=O)[C@@H]2CCC=C(C)C	140574934	IGKFNPVVYQKSIH-AXKWSNIUSA-N	302.458	5.215	30	1	DKEF	
Cc1cccc(-c2[nH]c3c(C)cc(Cl)cc3c2[C@@H](C)C#N)c1	587624351	HCVVSYHYCKUOEH-ZDUSSCGKSA-N	308.812	5.732	30	1	DKEF	
CCCCCCCCc1ccc([C@H](C[C@@H]2CCCN2)OC)cc1	1857536211	SIIKEICYBVOODJ-SFTDATJTSA-N	317.517	5.419	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)Oc3ccc(O)cc3C[C@@]21C	2356796277	NAZUXFZDBMVKMO-MXEMCNAFSA-N	312.453	5.249	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)CC[C@@]41CO1	2356604186	QXZOAPKNUPCJHX-QWLXMNPYSA-N	302.502	5.578	30	1	DKEF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@H]2[C@H]1O	2356670016	XDKRWGUPXMHHSI-HVTWWXFQSA-N	306.490	5.024	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)c(C)c3)c(C#N)c2c1	587642285	MNTKKKAIUOSEGE-ZDUSSCGKSA-N	302.421	5.837	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)cc(F)c2[nH]1	587956914	LZGBSICBLMHWIM-UHFFFAOYSA-N	306.812	5.262	30	1	DKEF	
CCCCCCCC1=CC(=O)C(CCCCCC)=C(O)C1=O	1911580713	ZQVQOGUARGQLQH-UHFFFAOYSA-N	306.446	5.208	30	1	DKEF	
CCCCCCC=CCCCCOC(=O)c1ccc(O)cc1	2356421845	WRTCETBKBCKSPU-UHFFFAOYSA-N	304.430	5.246	30	1	DKEF	
C[C@H]1CC/C(=N\Nc2nc(-c3ccc4ccccc4c3)cs2)C1	169330823	IOEYSHPYQPFVLW-NGFMMCKOSA-N	321.449	5.551	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CC(=O)C[C@@]2(C)O[C@@H]2C1	253761134	UCOLQSNNKIYDRU-MISYRCLQSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCC[C@H]1NCCc2cccc(-c3ccccc3)c21	962670081	UPUIWOAZFZVHJY-JOCHJYFZSA-N	321.508	6.291	30	1	DKEF	
CCCCCC=CC=C1C(=O)C=C[C@H]1CC=CCCCC(=O)O	2356562351	VHRUMKCAEVRUBK-QGZVFWFLSA-N	316.441	5.006	30	1	DKEF	
CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCCO	43872239	WYTWLUPGUJCCSZ-OSMDYODNSA-N	310.522	5.784	30	1	DKEF	
C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC1	140348062	HUQBQHDAVDLYEP-PRWLKQNMSA-N	302.458	5.827	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(OC)c3)c(C#N)c2c1	587643219	SNGRDSMMWINDLH-ZDUSSCGKSA-N	304.393	5.229	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3F)c(C#N)c2c1	587643389	TYMOXVNTKYAWCZ-LLVKDONJSA-N	310.347	5.498	30	1	DKEF	
C=C1C=CC(=C(C)C)[C@@H](OC(=O)C(C)=CC)CC(C)=CCC1	2356545173	NJVQRDRMNHDCKA-IBGZPJMESA-N	300.442	5.443	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)CC[C@@H](O)C(C)(C)Cl	2356584634	MOARSUKXBXQYKA-MLYOOKFZSA-N	324.936	5.864	30	1	DKEF	
Cc1ccc2cccc(CN(C)C/C=C/C#CC(C)(C)C)c2c1	26668171	KEOHWMKHMJBTNN-SOFGYWHQSA-N	305.465	5.186	30	1	DKEF	
C=CC[C@@]1(C)C(=O)S[C@@](C)(CCCCCCCCCC)C1=O	43490971	COILXWOUTUHROH-MOPGFXCFSA-N	324.530	5.701	30	1	DKEF	
CCCCCCCCCCCc1cc(O)cc(O)c1C(C)=O	473099093	GBKPEEONRMUYJY-UHFFFAOYSA-N	306.446	5.374	30	1	DKEF	
CCCCC1CCC(C(=O)c2coc3cc(C#N)ccc23)CC1	587278596	SNLUHPKPXWLBJY-UHFFFAOYSA-N	309.409	5.484	30	1	DKEF	
CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	2356730409	DVBUHWFEXOSULX-UHFFFAOYSA-N	307.522	5.792	30	1	DKEF	
Cc1cc(Cl)cc2c([C@@H](C)C#N)c(-c3ccccc3F)[nH]c12	587624578	MWDGAGYBTMHRSN-NSHDSACASA-N	312.775	5.563	30	1	DKEF	
CCCCCCCCCCCCNc1nc(C)cc(Cl)n1	1772637311	NFIINCCQNSVPRF-UHFFFAOYSA-N	311.901	5.771	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@@H](C)[C@H](O)CC	2356719992	NGLXLVUNVHTCIJ-BGJMDTOESA-N	310.522	5.397	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3OC)c(C#N)c2c1	587641432	IUPYDAPBFPJTIP-CYBMUJFWSA-N	304.393	5.229	30	1	DKEF	
C=C(C)[C@@H]1C[C@H]2O[C@@]2(C)CCC=C(C)CCC=C(C)CC1=O	2356468922	VRMOMSAMFMVIOD-SXLOBPIMSA-N	302.458	5.152	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@H]1C[C@@]2(C)COC(=O)C=C(C)C	2356558628	GUKLNFJOOSUNJB-NSHGMRRFSA-N	302.458	5.215	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)Oc3ccc(O)cc3C[C@]21C	2356796279	NAZUXFZDBMVKMO-XRXFAXGQSA-N	312.453	5.249	30	1	DKEF	
C/C1=C/CC[C@]2(C)O[C@@H]2CC/C(C)=C/C=C(/C(C)(C)O)CC1	169354318	OAWYUCSBLMUTFD-HOMOPFNNSA-N	304.474	5.088	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(C)cc1Cl	587900436	MEIIDZXLQBBLRD-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](CO)CCC1	1857558157	NZOSYISUDYDDRR-IHPCNDPISA-N	306.490	5.025	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](OC)c1ccoc1	2356479273	KACDPLJNYFGHRC-CTAFRAEOSA-N	316.485	6.156	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C\CC/C(C)=C\CCc1ccoc1	207912561	YMGPQWFLZKKFAH-PEMJCMRISA-N	300.442	5.810	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587528154	YMOWRZDLKCMILW-JIGPKXGUSA-N	324.464	5.282	30	1	DKEF	
CC[C@H]1O[C@@H]1CC=CCC=CCC=CCC=CCCCC(=O)O	2356410285	GPQVVJQEBXAKBJ-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
CC(C)=CC(=O)[C@@H]1C(C)=CCC[C@@H]1C(C)=CC(=O)CC(C)C	2356639924	IWPQJXFOWKXLSP-UYAOXDASSA-N	302.458	5.056	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C(=O)[C@H](C)[C@@H](O)CC	2356752682	JXDKPLUHXBSYLP-SAKMYQHLSA-N	308.506	5.318	30	1	DKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C	5893076	XFHAKDIYTJGGSQ-YDWUEFBCSA-N	302.458	5.062	30	1	DKEF	
CCCCCCCCCCc1c(C)n(O)c(C)c(Cl)c1=O	95583982	XXLKLMCSCNVDQB-UHFFFAOYSA-N	313.869	5.039	30	1	DKEF	
CCCCCCCCCCCCCCCC1O[C@H](C)[C@@H](C)O1	143170844	HVZOKBODEROMSL-RTBURBONSA-N	312.538	6.618	30	1	DKEF	in-vitro
O=C1/C(=C/c2ccc(-c3ccc(F)cc3)cc2)Oc2ccccc21	169347377	FXKRFDXPYLWWPT-MOSHPQCFSA-N	316.331	5.109	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1F	587917169	BDCZSCZNHUDGDY-UHFFFAOYSA-N	310.755	5.041	30	1	DKEF	
C=C(C)[C@@H]1CCC2(C[C@H]1CC(C)C)C1CC3CC(C1)CC2C3	44246936	HAUPPHFRMSOIEN-DHIWBRSVSA-N	300.530	6.467	30	1	DKEF	
CCCCCCCCOC[C@H](CO)OCCCCCCCC	62624694	QWHKYVBQPAUEPF-IBGZPJMESA-N	316.526	5.102	30	1	DKEF	in-vitro
C/C1=C/C(=O)C/C(C)=C/C[C@@](C)(CCC(=O)C(C)C)/C=C/C1	238739953	XMRFJFANWJJSCX-PXNLCEMCSA-N	302.458	5.200	30	1	DKEF	
O=C(/C=C/c1ccccc1Cl)c1coc2ccc(Cl)cc12	587279177	XVJDDOUPEMIRLP-FNORWQNLSA-N	317.171	5.636	30	1	DKEF	
CCCCCCCCCCCCNc1ccc(C(=O)O)cc1	43598878	XJPFHIYOQHZAOW-UHFFFAOYSA-N	305.462	5.718	30	1	DKEF	
CCCCCCCCCCCCCCCC[N+]1(C)CCCCC1	49695042	BXVVYPVVDLGLPF-UHFFFAOYSA-N	324.617	7.098	30	1	DKEF	
CCCN1CC(C)(C)CS/C1=N\c1ccccc1C(C)C	49947019	HPZNUYHNVPVRAE-ZPHPHTNESA-N	304.503	5.283	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	195515534	ICHOXYDNXCNWBS-RLIVVLARSA-N	314.469	5.705	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C1	230083262	BFPAVSSBPLQXJZ-RNQOJCNYSA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC	2356464454	KYTKOCVFNCZSSC-DBXWQHBBSA-N	318.501	5.685	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1	14928201	JHNODZDJDYADGX-ZSXHRAQDSA-N	302.458	5.049	30	1	DKEF	biogenic
C=C1CC/C=C(\C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]1CC2(C)C	238745827	HOXHUCSLLFMLTP-YNDBHUCESA-N	324.464	5.561	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H](CO)CC[C@]42C=CC(C)=C3C1	2356776049	CTGJWQINKHLSJJ-BZEYQNPTSA-N	310.481	5.200	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C	95912698	JEGUVXRNDRXUDN-BWPNAZKDSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H](C(=C)C)[C@@]1(C)CCC(=O)O	238750547	IOAMLRWLTANBPN-RCIDRGNJSA-N	302.458	5.538	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc12	586902461	FEMJJHJGOSSZED-UHFFFAOYSA-N	314.388	5.527	30	1	DKEF	
CCCCCC=CCC=CC[C@H]1O[C@H]1CC=CCCCC(=O)O	2356449940	DBWQSCSXHFNTMO-MOPGFXCFSA-N	320.473	5.428	30	1	DKEF	
CCCCCCCC1=NC[C@H](c2ccc(Cl)cc2)CC(=O)O1	49872375	PINBXLMYXFRQIN-OAHLLOKOSA-N	321.848	5.130	30	1	DKEF	
CCOc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O	1857757808	ZTKZPYKMNZQGTL-PXLXIMEGSA-N	317.388	5.209	30	1	DKEF	
CCCCCCCCC=CCCCC=CCCCCC(=O)O	2356306729	JCIGYPWFRJJJJC-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)COC=O)C1	2356558030	JXPKBFUNSZASSN-XKRYSZRTSA-N	316.485	5.295	30	1	DKEF	
C/C1=C\CC(C)(C)/C=C/C(=O)[C@@H](C)CCC[C@H](C)CC(=O)C1	206063514	FPPKBSGHCKXJKG-WCCOJJQLSA-N	304.474	5.280	30	3	DKEF	
C=C1C[C@@H]2C=C(C)CCCC(C)=CCC[C@]3(C)O[C@@H]3CC2=C1C	2356791124	GKVRPEUJOMORMB-NNWRFLSQSA-N	312.497	6.283	30	1	DKEF	
COc1ccc(Cl)cc1C#CC1=CC[C@H](C(C)(C)C)CC1	587911985	AVBDUDWZRIADFY-INIZCTEOSA-N	302.845	5.473	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC	2356464455	KYTKOCVFNCZSSC-OPYAIIAOSA-N	318.501	5.685	30	1	DKEF	
C[C@@H]1C[C@@H]2C[C@](C)(C#N)[C@H](C)[C@@H]3CC[C@@H]4[C@H]([C@@H]1CC[C@]4(C)C#N)[C@H]23	2356471565	RHKOYGALRXPRJC-LGTXEKKASA-N	324.512	5.411	30	1	DKEF	
CCCCCCCCC=CCCCCCC[C@H](CC)C(=O)O	2356818927	DXOFMKNITCKTIS-IBGZPJMESA-N	310.522	6.745	30	1	DKEF	
CCCCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2NCC	43628304	HXCYEULQTVGPLO-HKHIRDCPSA-N	319.577	6.322	30	1	DKEF	
CC(=O)C=C(C)C(=O)C(C)=CC(C)=C[C@H](C)C=Cc1ccccc1	2356508995	XTZUPPOKVRWRIX-MRXNPFEDSA-N	322.448	5.333	30	1	DKEF	
CCCCCCCCCCCCC=CCc1cccc(O)c1	2356546344	ILUREVWUCDSALL-UHFFFAOYSA-N	302.502	6.802	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C	2356593825	YGBZFOQXPOGACY-BWPNAZKDSA-N	302.458	5.372	30	1	DKEF	
C=C[C@H](CCCCC)O[C@@H]1CC(=O)O[C@@H]1CCCCCCC	44093622	RBCKNBHWQGGROR-KZNAEPCWSA-N	310.478	5.183	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](O)CCC(=O)O	85885625	VSRRGPPFTIJBJG-QGZVFWFLSA-N	300.483	5.303	30	1	DKEF	
CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCc1ccoc1	238784279	LZGGEDPKFAGFRM-YGBSJELFSA-N	300.442	5.190	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)cc(F)c3)c(C#N)c2c1	587642426	NMCDCDWFGYYWDG-LLVKDONJSA-N	310.347	5.498	30	1	DKEF	
C=C1C=CC(=C(C)C)[C@H](OC(=O)C(C)=CC)CC(C)=CCC1	2356545176	NJVQRDRMNHDCKA-LJQANCHMSA-N	300.442	5.443	30	1	DKEF	
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@]1(C)O[C@@H]1CO	14655256	DSWPRMYGLZQURA-MTQWCTHYSA-N	312.538	5.575	30	1	DKEF	
CC[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@H]12	238759410	GGPBAWLYQUDYPI-XLBJILASSA-N	316.485	5.280	30	1	DKEF	
CC(=O)OCCCCCCCCCC=CC#CCC=CC=CO	2356339322	IVLWOEUKUICFOI-UHFFFAOYSA-N	318.457	5.248	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C(=O)[C@H](C)[C@H](O)CC	2356752680	JXDKPLUHXBSYLP-ILRDRHFLSA-N	308.506	5.318	30	1	DKEF	
CCCCCCCC=CCCCC=CCCCCCC(=O)O	2356789384	DFOSYHMMYNIUTL-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
CN(C(=N)Nc1cccc(N=[N+]=[N-])c1)c1cccc2ccccc12	13733844	NCLPPWMXSIIFAV-UHFFFAOYSA-N	316.368	5.265	30	1	DKEF	
CCCCCCCCCCCn1c(-c2ccccc2)cnc1N	66104067	OESLQCKUBABDLS-UHFFFAOYSA-N	313.489	5.663	30	1	DKEF	
C=C1C[C@@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)c(C(C)C)c21	69482340	SOQKMLHVEZRJIC-IIBYNOLFSA-N	314.469	5.722	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCC[C@@H](O)CO	86046665	OFLPOBPCVHNRMF-LJQANCHMSA-N	300.527	5.601	30	1	DKEF	
C=CC(C)(C=C)CCC=C(C)CCC[C@@H](C)C(=O)CC=C(C)C	2356785608	AKNCPGNGAKIFGT-HXUWFJFHSA-N	316.529	6.823	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	27639719	TVHDZSRRHQKNEZ-AZBIJLPYSA-N	302.458	5.206	30	1	DKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	587188212	OKCQPXHTKDLXDM-SECBINFHSA-N	316.191	5.164	30	1	DKEF	
CC#CCCCCCCCc1nc2cnc3ccccc3c2[nH]1	587957146	QWMDAWNPDWAQKY-UHFFFAOYSA-N	305.425	5.018	30	1	DKEF	
C=CCCCC=CCC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCC	2356607074	OWWYHURZCFQVJK-UWHLTILDSA-N	318.501	5.741	30	1	DKEF	
CCCCCCCCC(=O)Nc1ccccc1-c1ccccc1	43640919	QOVZQINZWUSANF-UHFFFAOYSA-N	309.453	6.043	30	1	DKEF	in-vivo
N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1	49783699	JZWOETATNMCUMV-UHFFFAOYSA-N	312.397	5.502	30	1	DKEF	
C=C(C(=O)OC)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)CC1	2356728206	CCLHTOSXGFHKGP-FQEVSTJZSA-N	316.485	5.915	30	1	DKEF	
C=C1C=C2[C@@]3(CCC[C@@H]3CO)CC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C	85545225	GSMITNPVOWJAGL-XALKBMAMSA-N	324.508	5.280	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCC[C@]1(C)OC(O)=C(CCCC)C1=O	101033334	OZGVHCUHZTXMPW-IBGZPJMESA-N	310.478	5.835	30	1	DKEF	
CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O	36222955	YRBDHTFMZHCRCL-MPAZIYIRSA-N	324.530	6.351	30	1	DKEF	in-vivo
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@](C)(O)[C@H](OC)C1	2356602871	OMQXWNAOHVCSNQ-NJDAHSKKSA-N	320.517	5.582	30	1	DKEF	
CCCCCCCCCCC[C@H](C)CCCCCCCCCC	78212017	UIVJOAIQJQOXTA-HSZRJFAPSA-N	324.637	9.074	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@@H]1C[C@]2(C)C1CCCC1	85547301	NGXCKOILDPXDSU-XNTOXWQXSA-N	318.501	5.123	30	1	DKEF	biogenic,in-vitro
CCCCCCCC/C=C\C/C=C\CCCCCCC(=O)O	102182000	XUJWOMMOEOHPFP-UTJQPWESSA-N	308.506	6.665	30	1	DKEF	in-vitro
CCCCCCCCCCC[C@@H](O)CCCCCC(=O)O	102183305	AROVHWXXFTUQIL-QGZVFWFLSA-N	300.483	5.303	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)c(Cl)nc2[nH]1	587956646	IWHRIZBGSXDSHI-UHFFFAOYSA-N	324.255	5.171	30	1	DKEF	
[N-]=[N+]=Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	17109069	NSBUPCKUCOQNMX-UHFFFAOYSA-N	311.348	6.073	30	1	DKEF	
CC1=CC(C)(C)N=C2C[C@]3(C(C)C)CC(=O)C(C(C)C)=C3C=C12	169309544	ODJKLTMZWLSOQR-OAQYLSRUSA-N	311.469	5.064	30	1	DKEF	
CCCCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402339	BPHFXSBKDHOPRX-HXUWFJFHSA-N	317.473	5.442	30	1	DKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1cccc(N=[N+]=[N-])c1	963242845	QIWKKMSWQCSOCK-QRWLVFNGSA-N	320.440	5.549	30	1	DKEF	
CCCCCCC=CCCCCCC1(CC(=O)O)CCCC1	2356352868	CRCIZUSMKJJZIR-UHFFFAOYSA-N	308.506	6.499	30	1	DKEF	
CCCCCCCC=CCCCCC1=C(C)N(C(C)=O)CC1	2356417339	YOMPSJJICGTGBM-UHFFFAOYSA-N	305.506	5.990	30	1	DKEF	
CC(C)=CC(=O)C=C(C)[C@H]1CCC=C(C)[C@H]1C(=O)CC(C)C	2356652272	VGHIHIBHGFWPCH-UYAOXDASSA-N	302.458	5.056	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2cc(F)ccc12	26717994	DZWFUBNGOSUHDO-FNORWQNLSA-N	309.428	5.016	30	1	DKEF	
O=C(/C=C/c1ccccc1Cl)c1ccc2ccccc2c1O	73223745	SJPYJWSNRGAPDC-ZRDIBKRKSA-N	308.764	5.095	30	1	DKEF	
C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1	95541666	YAHXRAWYSGJCNV-GRFAERAESA-N	300.442	5.624	30	1	DKEF	
CCCCCC/C=C\CCCCCc1cccc(O)c1C(=O)O	138831358	VBCKCEZYNNZCCN-FPLPWBNLSA-N	318.457	5.720	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C[C@@H](O)C=C(C)C	238772059	ZMPILQRIUBZDLT-NLXHYDHESA-N	306.490	5.094	30	1	DKEF	
C=CCc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12	587969655	UMZUQPLDRFUZEO-PFONDFGASA-N	310.400	5.615	30	1	DKEF	
C=C1CC/C=C(\C)C[C@H]2OC(=O)C3=C2C(C)(C)[C@H](CC1)CC3	238749631	PPAPBWPTYLVCDV-YOMXJOFGSA-N	300.442	5.111	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)cc1C(F)(F)F	587914080	WODITNVTQHCUFA-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)C1	38820195	QMZKBAQNFAMESG-GZSKETOLSA-N	316.485	5.295	30	1	DKEF	
CCCCCCCCCCCCOC(=O)c1cccc(O)c1	49872340	LZCXQRULXVCZQJ-UHFFFAOYSA-N	306.446	5.470	30	1	DKEF	
CCCOc1ccccc1C(=O)/C=C/c1ccc2ccccc2c1	299861045	HNXOSVNKERCSEK-WYMLVPIESA-N	316.400	5.525	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C1CCOC1=O	2356412892	GFLZVIUGJVSYJX-QKLQHJQFSA-N	302.458	5.049	30	1	DKEF	
CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C	29338204	YBDAWFPAGARINU-KUTPFEKRSA-N	314.469	5.318	30	1	DKEF	
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)C(=O)O)C1	40829018	NVQMSTNGSLMEJX-ZESOOZHZSA-N	302.458	5.206	30	1	DKEF	
CCCCCCC[C@H](CCCCCCCC(=O)OC)OC	166378198	QAWYHXXAUSOCQO-QGZVFWFLSA-N	300.483	5.266	30	1	DKEF	
CCCCCCCC/C(C)=C/Cc1oc(C)c(C)c(=O)c1C	238762632	FLWMDABHQNDFLY-FYWRMAATSA-N	304.474	5.804	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	2356574372	XQLQPBPIBHJNGB-WSTZPKSXSA-N	302.458	5.215	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CCC=C(C)CO	2356645806	FXCMHFSMYIMLRR-HXUWFJFHSA-N	306.490	5.095	30	1	DKEF	
CCCCCCCCCCCC=CCC[C@@H]1CCC[C@H](C)N1	2356840439	MQXBADSGHYCSEG-LEWJYISDSA-N	307.566	6.774	30	1	DKEF	
CCCCCCCCCCCC(=O)NCc1cccc(OC)c1	103185040	MKCCGMTUALEPFV-UHFFFAOYSA-N	319.489	5.232	30	1	DKEF	
C=C1CC[C@H]2[C@](C)(F)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	149170922	SFNGGGFKRWALDA-BPFKQRPKSA-N	310.453	5.378	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@@H]2CCC(C)=Cc2occ(C)c2CC1	2356408820	QMQFHRCINLPALK-WOJBJXKFSA-N	300.442	5.602	30	1	DKEF	
CCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1	34803562	FPPLZHMASKIGTJ-UHFFFAOYSA-N	300.402	5.060	30	1	DKEF	
C=C[C@@](C)(O)C[C@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C	140539481	QKVCQXKQUOAHOH-CIHQWPOISA-N	306.490	5.094	30	1	DKEF	
C[C@@H](/C=C1\CC/C(=C\[C@@H](C)c2ccccc2)C1=O)c1ccccc1	169699867	VNJURRGINSXXRH-RDQOKPHLSA-N	316.444	5.810	30	1	DKEF	
N#Cc1ccc2c(C(=O)c3cccc(-c4ccccc4)c3)coc2c1	587278388	GJRBIWBFWRCVDK-UHFFFAOYSA-N	323.351	5.202	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(OC(C)C)cc2[nH]1	587956691	KLEAQGQEVSTFTI-UHFFFAOYSA-N	312.457	5.257	30	1	DKEF	
C=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC(=O)OC	2356388927	YGQIWTWLCNQDBT-OALUTQOASA-N	324.549	6.545	30	1	DKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356517208	AXSZNOPJKXHJAB-DSTIRMJBSA-N	300.486	5.112	30	1	DKEF	
CO/N=C\C[C@H](C)CCCCCCCCCc1cccnc1	14515686	LECSJJGLAIDHCM-TVJQZGFISA-N	304.478	5.403	30	1	DKEF	
CCCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	44145988	VBQSIHLAJQLOQW-UHFFFAOYSA-N	300.398	5.018	30	1	DKEF	
CCCCCCCCCCCCNC(=O)CC1CCCCC1	59895358	QERTYZJJDCQJGI-UHFFFAOYSA-N	309.538	5.994	30	1	DKEF	
C/C1=C/C(=O)C[C@@H](C)CC/C(C(C)(C)O)=C\C=C(/C)CCC1	101637898	GHADJBJUJGZEFC-SFUXFWDLSA-N	304.474	5.136	30	1	DKEF	
CCCCCCC/C=C\CCCCCCCCCC(=O)OC	111363850	RVOHCTMLKCKEKX-KTKRTIGZSA-N	310.522	6.587	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C/CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	169354313	OGOAAKPRFPKQQC-XDADEQLHSA-N	316.485	5.542	30	1	DKEF	
O=C1C2=C(CCCCCCC2)OC[C@H]1[C@H](c1ccccc1)C1CC1	169713665	LMJKVJDKTVCOQA-PZJWPPBQSA-N	324.464	5.394	30	1	DKEF	
C=CCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521142	CYEMSPQQVVREAW-OAQYLSRUSA-N	312.453	5.426	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C)s1	587920229	AHGHNDOAGIQNPX-UHFFFAOYSA-N	304.842	5.107	30	1	DKEF	
CC1=C[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CCC(C)=CCC1	2356446839	HACHOOOQCLDTSB-XUVXKRRUSA-N	302.458	5.106	30	1	DKEF	
CCCCCC=CCC=C[C@@H]1O[C@@H]1CCCCCCCCC	2356690527	AZNAATMZDDJQSS-RTWAWAEBSA-N	306.534	6.977	30	1	DKEF	
C[C@H](C=O)[C@@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C	26648399	SGTFAHRBCPYCAI-ANMSNHNJSA-N	300.486	5.855	30	1	DKEF	
CCCCCCCC/C=C\CCCCCC[C@@H](O)C(=O)OC	115718122	YURWZDJEVHQYGV-RXQFDZFGSA-N	312.494	5.168	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=CO)CC[C@@]32C)O1	2356571529	UCDSMLXJQYAOQM-RKNHFHLDSA-N	318.501	5.795	30	1	DKEF	
CCCCCCC=CCCCCCCCCCCCC(=O)OC	2356597184	XQXARCJTXXEQEX-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
C=C1C=C2[C@H](CCO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C	2356773384	YDWMDBLSDPONLT-AJUCHXJOSA-N	314.513	5.360	30	1	DKEF	
C=C1C=C2[C@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CCC1(CCCC1)C3	2356778498	WRJDIPIZHUNOTA-NRTUKQLXSA-N	324.552	6.922	30	1	DKEF	
CCCCCCCC/C=C/C(=O)CCCCCCC(=O)OCC	44405491	KQGOGACAZUWACN-DTQAZKPQSA-N	324.505	5.766	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCCOC[C@H]1CO1	100051011	DDHJMUWKDMGQFH-YUQDSPFASA-N	324.549	6.439	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1	2356509177	GMRRORSXMXBBIP-QKUWSGOFSA-N	304.474	5.295	30	1	DKEF	
COc1ccc(/N=C\c2oc3ccc4ccccc4c3c2O)cc1	6646406	PNOFCMMJWIDROZ-MTJSOVHGSA-N	317.344	5.051	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](CO)NCCCC	43552539	OQEVREQISPKKPZ-FQEVSTJZSA-N	313.570	5.828	30	1	DKEF	
CC#CCCCCCCCc1nc2cc3ccccc3cc2[nH]1	587956419	AWLICAFFMFJYQS-UHFFFAOYSA-N	304.437	5.623	30	1	DKEF	
CCCCC/C=C\CC#CC/C=C\C/C=C\CCCC(=O)O	38789042	VGCBBIXUNNBXPC-IJJPYCETSA-N	302.458	5.664	30	1	DKEF	
C=CCc1ccc(O)c(-c2ccc(OC(C)C)c(CC=C)c2)c1	72116982	HFGOCKMEXJVILJ-UHFFFAOYSA-N	308.421	5.303	30	1	DKEF	
CCCCCC/C=C\C[C@H](CCCCC)CCCCCC(=O)O	85506175	XPPKEJVYULBQRI-IMTHGLKYSA-N	324.549	7.135	30	1	DKEF	biogenic,in-vitro
C=C(C)[C@@H]1/C=C(/C(C)C)CC[C@@]2(C)O[C@@H]2CC[C@H](C)CC1=O	140155307	XCLKNXURBGEDOT-GXAAVUPQSA-N	304.474	5.088	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4O)[C@H]3CC[C@@]21C	140268770	DUFVEGURRGSTEX-AIFHZEHESA-N	312.453	5.059	30	1	DKEF	
CO[C@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705241	SGLHGGVEOQKJDM-YPAWHYETSA-N	316.400	5.181	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CCC[C@](C)(O)[C@H](OC)C1	2356602872	OMQXWNAOHVCSNQ-NJYVYQBISA-N	320.517	5.582	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)C1	27643372	ZDKRUBUMOILNFK-NIAVFTRYSA-N	316.485	5.295	30	1	DKEF	
C[C@@H](C/C=C/C#CC(C)(C)N(C)C)Cc1cccc2ccccc12	29489389	DTNIGODCQAYKPI-GHOSXJJBSA-N	319.492	5.308	30	1	DKEF	
CCCCCCCCCCN[C@H]1CCc2cc(OC)ccc2C1	42965878	CLIMRUOWTQOPCB-FQEVSTJZSA-N	317.517	5.283	30	1	DKEF	
C=C[C@]1(C)CC[C@H]2[C@@H](c3c([nH]c4ccccc34)C2(C)C)[C@H]1N=C	238775088	SEYHLDBMJISGBK-QBGRRASTSA-N	306.453	5.214	30	1	DKEF	
CCCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522481	HXPUZHDQAKVVDG-OAQYLSRUSA-N	314.469	5.650	30	1	DKEF	
CC1(C)CCCCCC[C@H]2O[C@@H]2CCCCCC(C)(C)C1=O	5538531	HMPXPHQKGBGQSI-IAGOWNOFSA-N	308.506	5.680	30	1	DKEF	
C=C[C@@]1(C)CCCC2=C1CC[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C	13539370	GELKKZFNCFNKNO-ZIBCJSCZSA-N	316.485	5.439	30	1	DKEF	
COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)CC(C)C	29309856	XKQMDYONVYWFNX-UGOQXCBSSA-N	308.506	5.726	30	1	DKEF	
C=C[C@H]1C(=C)CC[C@@H]2[C@H]1CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	59779092	XFHAKDIYTJGGSQ-YSFZOSMKSA-N	302.458	5.062	30	1	DKEF	
Cc1ccccc1-c1ccc(Cc2nc3cccc(C#N)c3[nH]2)cc1	587958620	BTFAGDOQSDCXQV-UHFFFAOYSA-N	323.399	5.001	30	1	DKEF	
C=C(C)[C@@H]1CCC(=C)[C@@H](Cc2occc2C)[C@]1(C)CCC(=O)O	2356388637	MISLDQYVNNBESZ-SQGPQFPESA-N	316.441	5.160	30	1	DKEF	
C=CCCC[C@@H]1O[C@@H]1CC=CCC=CC[C@H]1O[C@H]1CC=CCC	2356465566	ZOVXNMVFZTXOOJ-UWHLTILDSA-N	316.485	5.517	30	1	DKEF	
C=C1[C@H]2CCC(=C)[C@@H](CCC(C)=CC(=O)OC)[C@]2(C)CC[C@H]1C	2356677343	PQEUVMQCADMHBA-FEGHXTNJSA-N	316.485	5.461	30	1	DKEF	
CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1	2356604789	GRWHYYURDARQCI-RZQQEMMASA-N	302.458	5.034	30	1	DKEF	
C=C1C=C2C3(CCCC3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C	2356704565	YQMNDFHNPWQYCO-LUCFSVCOSA-N	314.513	5.360	30	1	DKEF	
CCCCCCCCCC[C@H](C)Nc1ccc(C(=O)O)cc1	43706241	JYKPLFBDBCGSKA-INIZCTEOSA-N	305.462	5.716	30	1	DKEF	
CCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC	71295135	FBTRGAKRGIVOAD-JLHYYAGUSA-N	311.469	5.785	30	1	DKEF	
Cc1c([C@H](C)S)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587102377	OMXGZAFJDQEJEI-LBPRGKRZSA-N	319.429	5.054	30	1	DKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	17129058	NIKHGUQULKYIGE-CCEQCLNRSA-N	302.458	5.040	30	1	DKEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\CC=O)C(C)=O)[C@@H](C)CC[C@@]12C	29398273	KHXANDYJGSZWSM-LCRVXEJHSA-N	316.485	5.280	30	1	DKEF	
CO/N=C/C[C@H](C)CCCCCCCCCc1cccnc1	38690014	LECSJJGLAIDHCM-WKSXIXGESA-N	304.478	5.403	30	1	DKEF	
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@@]3(C)[C@@H]2CC1	238770414	BGCXKCIPDDNDEV-LPOYBJAFSA-N	316.485	5.295	30	1	DKEF	
C=C1[C@@H](C)CCC2=C(CCCC2(C)C)[C@H]1c1cc(O)ccc1O	1858750	MISNKONIRLZVLE-RBZFPXEDSA-N	312.453	5.674	30	1	DKEF	biogenic
CCCCCCCCNC(=O)/C=C/C[C@H](C)CCC=C(C)C	44405762	HQRHYKPTSVGPJL-APEZIOSESA-N	307.522	5.792	30	1	DKEF	
CCCc1ccc(/C=N/c2cc(C(C)(C)C)c(O)cc2C)cc1	95594519	NGQUMINWNZEMAF-HYARGMPZSA-N	309.453	5.701	30	1	DKEF	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	100780694	DWTRNJFPDXIFSY-MFYJRRGVSA-N	316.485	5.129	30	1	DKEF	endogenous,in-man
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)c(F)c3)c(C#N)c2c1	587643905	YOGZWJXOBSYKML-LLVKDONJSA-N	310.347	5.498	30	1	DKEF	
CCCCCCCCCCCCCCCCC(=O)C=CCl	2356786442	ARORPTIMXYMTNB-UHFFFAOYSA-N	314.941	7.179	30	1	DKEF	
CCCCC1=C2c3ccc(O)cc3C[C@]2(CCCC)CCC1=O	34004700	OPGFNEMXUAVHOH-NRFANRHFSA-N	312.453	5.432	30	1	DKEF	
Cc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=S)cc1C	169686837	NLJAIQVUYLVUDF-UDWIEESQSA-N	321.449	5.211	30	1	DKEF	
C[C@@H](/C=C1\CC/C(=C\[C@H](C)c2ccccc2)C1=O)c1ccccc1	169699869	VNJURRGINSXXRH-WPUINVSWSA-N	316.444	5.810	30	1	DKEF	
CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC	196307771	XOSMLGFHFPGNQV-KDFHGORWSA-N	308.462	5.152	30	1	DKEF	
C/C1=C\C=C(/C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1	169369400	KBVHBTUQNQIBFR-USADKFGZSA-N	304.474	5.088	30	1	DKEF	
CCCCCCCCCCCCNc1nnc(S)s1	44280694	AKBYHAYPWDTSCH-UHFFFAOYSA-N	301.525	5.160	30	1	DKEF	
CCCCCCCCc1ccc([C@H]2CC[C@@H](NC)CC2)cc1	101460510	FBJFXRRRXWTKEA-MEMLXQNLSA-N	301.518	5.835	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(CCC#N)c2c1	587642809	OYJPEYICLUZRAW-INIZCTEOSA-N	316.448	6.113	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@H]2CC=CC(C)C	2356312619	IQXNZCGTOXFATA-GBESFXJTSA-N	302.458	5.071	30	1	DKEF	
CO[C@]1(C)C=C[C@@H](C(C)C)CCC(C)=CC(=O)CC(C)=CCC1	2356437007	CURKPQUIRKLGEJ-FPOVZHCZSA-N	318.501	5.646	30	1	DKEF	
CCCCCCCC[C@H]1O[C@@H]1CC/C=C\CCCCCC(=O)O	44182484	DIFBKANFUIQIRV-VGCSBSMUSA-N	324.505	5.876	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C	238765772	IUGQCWFPNKBCFB-KCCFWXKLSA-N	304.474	5.302	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]23C=C(C)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3	2356631934	AGSHIDBRPZRUMH-CAVMOMJPSA-N	302.458	5.206	30	1	DKEF	
N#Cc1cccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)c1	3832078	XSKGHLWBDSIWMP-UHFFFAOYSA-N	321.383	5.282	30	1	DKEF	
CCCCCCCCCCC[C@@H](N=O)c1cc(C)ccc1O	200710667	NFONIVRMILHYLH-GOSISDBHSA-N	305.462	6.429	30	1	DKEF	
Cc1ccc(CSC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1	299829284	RKBZJPCSUPCIEJ-KRWDZBQOSA-N	324.445	5.145	30	1	DKEF	
C=CC[C@H](C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099350	FMZRKISERJYFEB-ZDUSSCGKSA-N	313.400	5.434	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c([C@H](C)C#N)c2c1	587642080	LUBRVZQPSWECSK-LSDHHAIUSA-N	302.421	5.975	30	1	DKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@@H](C(=C)C)[C@@]2(C)CCC(=O)O	2356483438	KOGQVZPWHUCOTQ-BFMVXSJESA-N	302.458	5.228	30	1	DKEF	
CCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1	96928890	HUBKHHFLGGNPGV-CPNJWEJPSA-N	317.458	5.187	30	1	DKEF	
CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)OC	238754678	FMHNMYHFFUNJDC-BYKUODSXSA-N	322.533	6.753	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(C#N)c2c1	587642171	QAZKNDZRRZEVJL-LBPRGKRZSA-N	308.812	5.873	30	1	DKEF	
CCCCCC=CCC=CCC#CCCCCCCC(=O)O	2356634982	RALFLDFLKGCRKH-UHFFFAOYSA-N	304.474	5.888	30	1	DKEF	
CO[C@H](c1ccccc1)[C@H]1O[C@H]1c1ccc(-c2ccccc2)cc1	221253155	SGLHGGVEOQKJDM-BHIFYINESA-N	316.400	5.181	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(C)c3)c([C@H](C)C#N)c2c1	587641906	KRJJKAJVQHIQPB-HZPDHXFCSA-N	316.448	6.284	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2c1	587644091	ZRCMUHHQKYBIRH-GFCCVEGCSA-N	319.364	5.128	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCCC	44359708	HEXQBSKJVUFXNG-JYHGMTFVSA-N	318.545	6.574	30	1	DKEF	
O=C1C2=C(CCCCCCC2)OC[C@@H]1[C@@H](c1ccccc1)C1CC1	169713662	LMJKVJDKTVCOQA-CTNGQTDRSA-N	324.464	5.394	30	1	DKEF	
CCCCCCCCC[C@H](C)c1cnc2cccc3c2c1CC3	587213252	HQUDGGMFUVIKBB-KRWDZBQOSA-N	309.497	6.578	30	1	DKEF	
CC(C)c1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1	653801637	SKGOVBUXQXNCCV-VGOFMYFVSA-N	315.416	5.497	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2C=C(C(C)C)C(=O)CC(C)=CCC1	2356467625	XYGZKBQEGUFULA-PMACEKPBSA-N	302.458	5.152	30	1	DKEF	
C=C1C=C2[C@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C)CCC1(CCCC1)C3	2356778499	WRJDIPIZHUNOTA-TYEXILJQSA-N	324.552	6.922	30	1	DKEF	
Cc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1	36389319	NEUDPXNESNZWMN-CQSZACIVSA-N	314.787	5.318	30	3	DKEF	
Cc1cccc(C)c1Sc1ccc(C#N)c(C(F)(F)F)c1	40873241	DUJQNJKFOFJLPQ-UHFFFAOYSA-N	307.340	5.345	30	1	DKEF	
C=C(CCCCCCC)C(=O)Nc1ccc(Cl)c(Cl)c1	42784521	PNXIPNDGCYXTGW-UHFFFAOYSA-N	314.256	5.849	30	1	DKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CC=O)C(C)=O	169369187	KHXANDYJGSZWSM-UGSXWIGGSA-N	316.485	5.280	30	1	DKEF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CCC=C(C)CCC=C(C)C	2356629099	QKVCQXKQUOAHOH-PMACEKPBSA-N	306.490	5.094	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	13660267	YGBZFOQXPOGACY-XCNCGGGZSA-N	302.458	5.372	30	1	DKEF	
O=C1C=C(c2cc3ccccc3s2)C[C@@H](c2ccc(F)cc2)C1	36389307	XQDYXVITRTWBIV-OAHLLOKOSA-N	322.404	5.571	30	3	DKEF	
Cc1csc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12	27847577	KMSSFTPECJYDOO-SOFGYWHQSA-N	311.494	5.247	30	1	DKEF	
CCCCCCCCCCCc1cc2cccc(O)c2c(=O)o1	85915196	JIOYZZSBPFKDPG-UHFFFAOYSA-N	316.441	5.572	30	1	DKEF	
C=C[C@H]1C(C)=CC[C@H]2[C@H]1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C	169656431	QORKOWOJVQTEOU-YDWUEFBCSA-N	302.458	5.062	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(\C)CC1	238777951	VEFNCYGNRHYTPX-KMUGVEAXSA-N	302.458	5.827	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@@](C)(C#N)[C@@H]4CC[C@H]([C@@H]2[C@@H]34)[C@@]1(C)C#N	2356454232	DGPOXKAQLWLGOB-OTHMVBOZSA-N	324.512	5.411	30	1	DKEF	
C#CCCCCCC(=CCl)CC[C@@H](C)C=C(C)[C@@H](O)CC=C	2356656483	WKRSVZWXGDTWNJ-XLIONFOSSA-N	322.920	5.992	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)O	2356611467	XSMNGDCOAWRVBS-LCLWPZTBSA-N	304.474	5.596	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C/C=C\1C(=O)O	28541685	PHJADXZUQNOLEH-SURYNNOSSA-N	314.425	5.162	30	1	DKEF	
CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCC(=O)O	43427367	HCWKXMUBYWRIJA-VQTJNVASSA-N	324.549	6.969	30	1	DKEF	
CCCCCC=CCC=CC[C@H]1O[C@@H]1CC=CCCCC(=O)O	2356449943	DBWQSCSXHFNTMO-RTBURBONSA-N	320.473	5.428	30	1	DKEF	
CCCCCCCCN=c1ccn(CCCCCCC)cc1	42989702	QWMLGFWOLVZUCX-UHFFFAOYSA-N	304.522	5.720	30	1	DKEF	
CCCCCCCCn1cc(CCCN(C)C)c2ccccc21	84671425	GOPJAMVUDGGEJQ-UHFFFAOYSA-N	314.517	5.496	30	1	DKEF	
CCCCCCCCCC(=O)OC/C=C(/C)CCC=C(C)C	169622400	ICAWXCQTUNYABR-MNDPQUGUSA-N	308.506	6.363	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC)[C@@H]1CC[C@@H](C)CCO	238741865	KVNRKAPECDHATJ-JFHUYLGKSA-N	322.533	5.210	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O	238762548	SFLZWKVLEVEUEM-OYRIPWCXSA-N	304.474	5.452	30	1	DKEF	
C=CC[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526040	PWNAKGBRDNBIAV-IIBYNOLFSA-N	310.437	5.036	30	1	DKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC(C)=CCO	2356621558	HJFXJURSUUYZPR-UHFFFAOYSA-N	304.474	5.303	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	26968241	KAPNQJLVMXTMRE-WKSOIMLMSA-N	304.474	5.286	30	1	DKEF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CCC[C@@H]2/C=C/c1ccccc1C#N	29390050	YUXZJAPPPYTDFY-FAOBXHKMSA-N	323.480	5.175	30	1	DKEF	
C[C@H](/N=C1\CCCCCN1)c1ccc2c(ccc3ccccc32)c1	169326625	VZBQWEHAPIOQNZ-INIZCTEOSA-N	316.448	5.616	30	1	DKEF	
CCCCCCC/C(C)=C/[C@H](C/C=C/CCC(=O)OC)OC	238732921	MCGZBWQJEOOXGB-AQPHEHPBSA-N	310.478	5.208	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc2cc(F)ccc12	587916503	LPLWERJPUGIHGQ-UHFFFAOYSA-N	310.755	5.041	30	1	DKEF	
C#CC=CCCCCCCCCCCCC[C@@H]1C[C@H]1C(=O)O	2356511870	QBBNHKUKSQCQFE-RTBURBONSA-N	304.474	5.578	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356646631	JRWLCFVPJFFOTJ-NTNVJIBLSA-N	314.513	5.502	30	1	DKEF	
CCCCCCCC/C=C/C/C=C\C=C\SCCC(=O)OC	43409068	WFASSRFUUARNKB-NBXCMJDHSA-N	324.530	6.050	30	1	DKEF	
Cc1ccc(N/C(S)=N/[C@@H](C)c2cccc3ccccc23)nc1	13477175	XBHDXMUXHKSSHE-AWEZNQCLSA-N	321.449	5.002	30	1	DKEF	
CCCCCCC/N=C(\S)[C@]1(c2ccccn2)CCCS1	43871674	SOUNAKXKZBPHHU-QGZVFWFLSA-N	322.543	5.103	30	1	DKEF	
C=C1C=C2C=C[C@H]3[C@@H](CC[C@@]4(C)[C@H](C(C)C)CC[C@H]34)[C@]2(C)CC1	261494694	YUDUQGLCBDGGNA-NCKLTAKHSA-N	310.525	6.554	30	1	DKEF	world
C=C1CC2(CCCC2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@@H]1CC2(C)C	2356731921	LUQJQHRYAVTSLI-VPMQLGLMSA-N	300.486	5.497	30	1	DKEF	
N#Cc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1	49053771	WIGFMIYCVPRNJN-UHFFFAOYSA-N	311.797	5.079	30	1	DKEF	
CC(C)(C)c1cc(/C=N/Cc2cccnc2)cc(C(C)(C)C)c1O	82052856	SXGHNSRUDHWRAJ-OEAKJJBVSA-N	324.468	5.001	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@@H](CO)C1	85545049	XVVRFNKELXTOPV-LWYMYGHISA-N	302.502	5.050	30	1	DKEF	biogenic,in-vitro
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1coc2ccccc12	587281080	SZZXNVRBLUFJAL-CMDGGOBGSA-N	316.278	5.348	30	1	DKEF	
CC1=CC=C(C(C)C)C(=O)CC(C)=CCC[C@H](C)CC(=O)C1	2356588881	KXPOJWWZRQCMOF-HNNXBMFYSA-N	302.458	5.200	30	1	DKEF	
C=C[C@@](C)(O)/C=C/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C	14505692	BWVYDPUDOCVKRW-VTHDTIALSA-N	304.474	5.158	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)/C=C/C=C(/C)C(=O)C1	15154526	FBCYNTCAJCSDGD-HTNFGQCZSA-N	302.458	5.008	30	1	DKEF	
C[C@@H](C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12	29545077	JOEBXYQEKIJGDH-BDUNBXCCSA-N	320.432	5.079	30	1	DKEF	
Cc1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O	299835907	ZQOUZIVEBLDFKB-HNNXBMFYSA-N	310.418	5.003	30	1	DKEF	
Cc1cc(C)cc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1	299835919	ZULKJUOSRXLLCI-MRXNPFEDSA-N	324.445	5.312	30	1	DKEF	
CC(C)c1cc(-c2nc3cccc(C#N)c3[nH]2)c(O)c(C(C)C)c1	586896202	KKLXUMFQIJRBQQ-UHFFFAOYSA-N	319.408	5.054	30	1	DKEF	
Cc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1	1857754133	AAUJOHNDSNOSKJ-HYARGMPZSA-N	317.388	5.030	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC	2356548908	JHSRBCGXRJIQOD-YXYSEUPNSA-N	316.485	5.461	30	1	DKEF	
CC1=CCCC(C)=CCC2=CC(=O)[C@@H](CC2=O)CC(C)=CCC1	2356587158	AQTXQYBXCGBTNS-LJQANCHMSA-N	312.453	5.264	30	1	DKEF	
CC1=CC=C(C(C)(C)O)CC[C@H](C)CC(=O)C=C(C)CCC1	253664813	GHADJBJUJGZEFC-KRWDZBQOSA-N	304.474	5.136	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(F)ccc3F)c(C#N)c2c1	587640979	HRTORZZMCBPRQW-NSHDSACASA-N	310.347	5.498	30	1	DKEF	
COC(=O)c1ccccc1/N=C/C[C@@H](C)CCCC(C)(C)C	84403402	IBEDZKBZPZUDFB-AUQXIXNCSA-N	303.446	5.418	30	1	DKEF	
COc1ccc(/C(=N\c2cccc(F)c2)Nc2ccccc2)cc1	96914204	MRYPAAHNXUIRMD-UHFFFAOYSA-N	320.367	5.025	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C/C=C/1C(=O)O	107189998	PHJADXZUQNOLEH-MXOQCTHNSA-N	314.425	5.162	30	1	DKEF	
Cc1ccc([C@H]2CC(O)=CC(=Nc3ccc(Cl)cc3)C2)cc1	299872376	CQMZRFCWYXFIBC-OAHLLOKOSA-N	311.812	5.740	30	1	DKEF	aggregator
C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587528155	YMOWRZDLKCMILW-JLDZCNIISA-N	324.464	5.282	30	1	DKEF	
CCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2	14946302	CMOBEQAOWOZHMH-UHFFFAOYSA-N	314.448	5.635	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@H]2C1	140239753	OEPTXZKKXAKLNP-UISZKESGSA-N	302.458	5.152	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C)c1Cl	587899517	DWCZBOWMYXLNMX-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
CCCCCCCCCCCCCCC=C[C@@H](O)C(=O)OC	2356631617	IOQYRDAQBPDYNV-GOSISDBHSA-N	312.494	5.168	30	1	DKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1	2356645404	OVWBANAWDJXNHJ-UGKGYDQZSA-N	313.529	5.938	30	1	DKEF	
CC1(C)CCCCCC[C@@H]2O[C@@H]2CCCCCC(C)(C)C1=O	5538536	HMPXPHQKGBGQSI-DLBZAZTESA-N	308.506	5.680	30	1	DKEF	
C=CCOc1ccc([C@H](CC)[C@H](CC)c2ccc(O)cc2)cc1	27519132	MIQOPXZKHXVSOV-RTWAWAEBSA-N	310.437	5.644	30	1	DKEF	
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\Nc1nc2ccccc2[nH]1	82068069	ZHCIRJWDYUBSEP-BZUHWJJESA-N	322.456	5.289	30	1	DKEF	
CCCCCCCCCCC[C@H](O)Cc1cc(O)cc(OC)c1	86002287	WJIHRWSIAQDRRT-SFHVURJKSA-N	322.489	5.225	30	1	DKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O	2356483440	KOGQVZPWHUCOTQ-NUABRCLCSA-N	302.458	5.228	30	1	DKEF	
C=C1C=C(CCCCCCCC=CCCCCCCC)C(=O)O1	2356684082	LLRFLQVGEQFSIH-UHFFFAOYSA-N	318.501	6.631	30	1	DKEF	
OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12	15935767	HBIMGMZGWDSELX-UHFFFAOYSA-N	312.459	5.144	30	3	DKEF	
CCCCC/C=C\C/C=C\CC#CC/C=C\CCCC(=O)O	38789044	YETMSTXPNJOICF-URZBRJKDSA-N	302.458	5.664	30	1	DKEF	
CCCCCCCCn1c(-c2cccc3ccccc23)cnc1N	66111730	YVYAAZJLPZETLV-UHFFFAOYSA-N	321.468	5.646	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@@H]2CC/C(C)=C/C=C(/C(C)(C)O)CC1	102844546	OAWYUCSBLMUTFD-IHYVIKNBSA-N	304.474	5.088	30	1	DKEF	
C[C@H](/C=C1\CC/C(=C\[C@@H](C)c2ccccc2)C1=O)c1ccccc1	169699868	VNJURRGINSXXRH-KRIWGBNCSA-N	316.444	5.810	30	1	DKEF	
O=C(C1=C(O)/C(=C/c2ccc(F)cc2)CCC1)c1ccccc1	653862692	BOTXOAMIQVQNER-DTQAZKPQSA-N	308.352	5.088	30	1	DKEF	
CCCCCCCCNc1ncc(-c2ccc(Cl)cc2)[nH]1	72112332	UEZGRSTVGJBUAL-UHFFFAOYSA-N	305.853	5.503	30	1	DKEF	
C=C(CCCCCCCC)C(=O)CCCCCCC(=O)OC	86050956	OPCAYVVIAWSNMJ-UHFFFAOYSA-N	310.478	5.376	30	1	DKEF	
O=C(/C=C/c1ccccc1-c1ccc(F)cc1)c1cccc(O)c1	299864771	MTPJRBCJYQWAAC-JLHYYAGUSA-N	318.347	5.094	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@H](NC)C1	2356505524	HTOIFBCDXXYTKP-BWYHRPDPSA-N	301.518	5.029	30	1	DKEF	
Clc1ccc(/C(=N/c2ccccc2)Nc2ccccc2)cc1	5934362	KCNVREFIOJIJGN-UHFFFAOYSA-N	306.796	5.530	30	1	DKEF	
C=C[C@](C)(O)/C=C/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C	14505689	BWVYDPUDOCVKRW-GADYQEPMSA-N	304.474	5.158	30	1	DKEF	
C=C1CC[C@H]2[C@@H]3CCc4cc(OC(=O)O)ccc4[C@H]3CC[C@]12C	64417117	JBELVCUHTJMCEE-FTEYMNFISA-N	312.409	5.156	30	1	DKEF	
CCCCCCCCCCC/C=C\C=C\C(=O)NCC(C)C	85836349	DVBUHWFEXOSULX-PEMGLXIVSA-N	307.522	5.792	30	1	DKEF	
CC[C@H](CC(=O)CC(C)C)[C@@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@@H]12	2356479918	IWYOTGRPSUHZML-BOFXEDATSA-N	318.501	5.360	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](C)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)O	2356648883	RYZWGMWTQHDMFP-BMQTXXJKSA-N	318.501	5.842	30	1	DKEF	
C=CCCCC[C@H](C)CCCCCC#CCC[C@H](OC)C(=O)O	14490772	QVPPXGQQEKCQFT-OALUTQOASA-N	322.489	5.203	30	1	DKEF	biogenic
CCSc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1	28823076	ZNGZHPPJIBPSQM-UHFFFAOYSA-N	304.418	5.194	30	1	DKEF	
CCCCCCCCCCCCCC(=O)CC(=O)CCCCC	85831038	MRBZNGRWKALXEA-UHFFFAOYSA-N	324.549	6.796	30	1	DKEF	endogenous,in-man
Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(C(C)(C)C)cc1	95593235	ITTZCCOVIHDCDU-OEAKJJBVSA-N	323.480	6.046	30	1	DKEF	
C=CC[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccccc12	103172588	RBWLLHPMZARNNN-FQEVSTJZSA-N	316.444	6.377	30	1	DKEF	
CCCCC/C=C\CC(=O)CCCCCCCCCCCC	148247985	GWCLAVYIUMAKQA-ICFOKQHNSA-N	308.550	7.393	30	1	DKEF	
C/C1=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C[C@@H]([C@@]2(C)CO2)CC1	195479042	MIEWOGXTDVXGTN-AEQUYDIOSA-N	304.474	5.186	30	1	DKEF	
CCCCCCC/C=C\Cc1nc2cccc3c2c(c1C)CC3	587212519	BSDVBAHRTWPJDR-KTKRTIGZSA-N	307.481	6.101	30	1	DKEF	
CCCCCCCC/C=C/CCCC/C=C/CCCC(=O)O	102181988	RCYNQXHBZULXMM-DSIBUQCCSA-N	308.506	6.665	30	1	DKEF	
O=N[C@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705231	COFCVLCCRBDGOM-NJYVYQBISA-N	315.372	5.301	30	1	DKEF	
CCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CC	212674302	FTQOVXABWKGFAS-PKTZIBPZSA-N	324.637	8.930	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356626888	NPKDOBIAPZDTFU-OBKDMQGPSA-N	304.474	5.184	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	169292357	LHPFAXFJCWKZQW-VUBLJIKRSA-N	312.453	5.769	30	1	DKEF	
CCCCCC/C=C\CCCCCC/C=C\CCCC(=O)O	169621940	VCKGBSZMAQFHBF-DRGLTMLKSA-N	308.506	6.665	30	1	DKEF	
C#Cc1cccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1	586878747	AGNNAVQNVXCIAK-UHFFFAOYSA-N	310.356	5.004	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)Cc2cc(co2)CC[C@@H]2O[C@@]2(C)CC1	2356491407	JXMYPXXVMMCMHX-HOJAQTOUSA-N	300.442	5.235	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@]3(C)[C@@](C)(C(=O)O)CCC[C@]23C)C1	2356491987	UBOGRCPGKWZYDV-NCYKPQTJSA-N	316.485	5.740	30	1	DKEF	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)/C=C/CO	14454535	HYSAQRFMZWHDTN-ZLMPDQHQSA-N	320.517	5.918	30	1	DKEF	endogenous,in-man
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)O[C@@H]1C=O	14655275	AOIAAMJHUQTJKQ-VNTMZGSJSA-N	310.522	5.782	30	1	DKEF	biogenic
CCCCCCCCCCCCCC[C@@H](CO)N(CC)CC	38151998	JCWUTYKPHDCCRQ-FQEVSTJZSA-N	313.570	5.780	30	1	DKEF	
C=C(C)/C=C/[C@]12C[C@H](C)[C@H]3CC[C@](C)(NC)[C@@H](CC[C@H]1C)[C@@H]32	206591005	DZSYHJSSKDLOCB-YCWOHVLPSA-N	301.518	5.195	30	1	DKEF	
C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccco1	222906353	MLRMXEDOGJKWIE-FUHIMQAGSA-N	314.425	5.177	30	1	DKEF	
CCCCCCC=CCCCCc1cccc(O)c1C(=O)O	2356354559	MIZHBYBTXKRAFP-UHFFFAOYSA-N	304.430	5.330	30	1	DKEF	
CCCCCCCCn1cc(CN(C)C)c2cc(F)ccc21	144243123	ZDOXSOGDUGYQHF-UHFFFAOYSA-N	304.453	5.203	30	1	DKEF	
O=C(C/C=N/c1ccc(Nc2ccccc2)cc1)c1cccs1	169689678	XFSHFBVVDKKKFX-DEDYPNTBSA-N	320.417	5.467	30	1	DKEF	
CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCCC	86023052	FUYHMWQJTBTPIW-NWXHSOSZSA-N	308.550	7.201	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC[C@H]12	195110475	RCAHBKAGTYTMES-JJMFJNEWSA-N	300.442	5.277	30	1	DKEF	
C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC1	207876551	HUQBQHDAVDLYEP-IEHZHCFMSA-N	302.458	5.827	30	1	DKEF	
COc1ccc(/C=C(\C)C(=O)/C=C/c2ccc(Cl)cc2)cc1	653858684	RCKFPTLRFLMFFB-MZXMXVKLSA-N	312.796	5.034	30	1	DKEF	
C#CCCCCCCCCCCCCC=CCCCCCC	2356489395	WCYHFRJHYKGNLC-UHFFFAOYSA-N	304.562	7.827	30	1	DKEF	
C#CC=CCCCCCCCCCCCC[C@H]1C[C@H]1C(=O)O	2356511868	QBBNHKUKSQCQFE-RBUKOAKNSA-N	304.474	5.578	30	1	DKEF	
CC(C)/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O	28568558	PTANBYHUNIXKEU-IJCHFAJSSA-N	324.464	5.010	30	1	DKEF	in-vivo
CCCCCCCC/C=C/CCCCCCCCCCC(=O)O	139225926	VXCUECWODRDENC-MDZDMXLPSA-N	324.549	7.279	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC[C@H]12	169290580	RCAHBKAGTYTMES-ILMVKCCXSA-N	300.442	5.277	30	1	DKEF	
C=C1CC[C@@H]2CC(C)(C)CC[C@@]2(C)[C@@H]1Cc1ccoc1CC=O	2356637874	IQLAEXBPFFIDNI-DBXWQHBBSA-N	314.469	5.362	30	1	DKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCc1ccoc1	49070466	ADPXGTXMLRWKFG-XKGZKEIXSA-N	300.442	5.190	30	1	DKEF	
CCCCCCCCCC[C@H](C)[C@@]1(C)SC(O)=C(C)C1=O	101033956	QJVVGKLFUOHZDC-KBXCAEBGSA-N	312.519	6.017	30	1	DKEF	
CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1	103242442	KEZOVZZFBZURGR-UHFFFAOYSA-N	305.893	5.178	30	1	DKEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2CC/C(C)=C/C=C(/C(C)(C)O)CC1	144752689	OAWYUCSBLMUTFD-VSGPBSHMSA-N	304.474	5.088	30	1	DKEF	
CCCCCCCCCCCCSc1ccccc1C(=O)O	205163390	YHTXRTCHXSYWMM-UHFFFAOYSA-N	322.514	6.398	30	1	DKEF	
C=C(C)c1oc2ccc([C@H](C)OC(=O)/C(C)=C\C)cc2c1OC	238731368	NPRROMMABFEKQA-OTAKNEKHSA-N	314.381	5.045	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C1C=COC1=O	2356439224	JEIWGTDOPSTLQK-MBOZVWFJSA-N	300.442	5.172	30	1	DKEF	
O=C1/C(=C/c2ccccc2)[C@H](c2ccccc2)Oc2ccccc21	1043764	HLGKTNUAJOFUMY-ZHFOUCBBSA-N	312.368	5.087	30	1	DKEF	
CCCCCCCCCC[C@@H](C)[C@]1(C)SC(=O)[C@@H](C)C1=O	53262295	SHAIGLACVDJUKQ-VKJFTORMSA-N	312.519	5.391	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12	587628840	RSEMSYJYDJYPKD-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CCCCC[C@H]1/C=C/C#CCCCCCCCCCC(=O)O1	26577637	SWAJINGSDCMTLB-FLXZHSAZSA-N	304.474	5.563	30	1	DKEF	
N#CCCCN(Cc1ccccc1)Cc1ccc2ccccc2c1	45245698	LUOWOCACBZBWAD-UHFFFAOYSA-N	314.432	5.146	30	1	DKEF	
C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1	169322198	LDCGWTUHQIOOMY-YDWXAUTNSA-N	324.807	5.201	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)CC=C(C)CCC=C(C(=O)OC)CC[C@@H]12	1857742748	XZYWMVMURJJIFG-DYXWJJEUSA-N	316.485	5.605	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(C)=O)CCC[C@@]21C	2356674215	ZJPLPNZOEWUQNS-YMQHIKHWSA-N	318.501	5.072	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](N)CN(CC)CC	38311888	UOERQNNPROAOGM-HXUWFJFHSA-N	312.586	5.747	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](O)CCC(=O)O	85885621	VSRRGPPFTIJBJG-KRWDZBQOSA-N	300.483	5.303	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C\C	144413212	WVIVRWKRTVVQTG-HSNTZIPESA-N	318.501	5.685	30	1	DKEF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC[C@H](C)C(=O)CC1	2356461392	FFKOVFHESHSZPF-RZQQEMMASA-N	302.458	5.034	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@]2(C)[C@@H]1CC(=O)O	263590336	RIZUAODWKFVFDS-TXQQFGPDSA-N	316.485	5.762	30	3	DKEF	
COC(C)(C)/C1=C/C=C(/C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1	169724694	IVESFYBFQSGMDH-ODAVSUSCSA-N	318.501	5.742	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(F)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O	2356466768	SFNGGGFKRWALDA-HLCJQYQXSA-N	310.453	5.378	30	1	DKEF	
CCCCCCCC[C@H](CCCC=CC(=O)O)C1CCCCC1	2356771069	OWAWUPCCFWBDBS-LJQANCHMSA-N	322.533	6.745	30	1	DKEF	
C/C(=C\c1ccc(C#N)cc1)c1ccc2c(c1)C(C)(C)CCO2	29246239	TZOFQOZFYUPQIL-NTCAYCPXSA-N	303.405	5.179	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCCCCCCC(C)C	3801494	WWRPDXSKUHAOGI-YJCBXQLOSA-N	306.534	6.264	30	1	DKEF	
C=CCCCCCCCCCCCCC#CCCCCC(=O)O	139707515	FBZHCWZWZBCJJE-UHFFFAOYSA-N	320.517	6.502	30	1	DKEF	
CCCCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1	144856443	RHIAIJKBSAWEJK-BGYRXZFFSA-N	311.554	5.797	30	1	DKEF	in-vitro
C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC)[C@H]2CC[C@H]1C3	2356442642	LESNSHGANYUBKV-DSEDUUINSA-N	304.474	5.286	30	1	DKEF	
CCCCCCCCn1ccc(=NCCCCCCC)cc1	42989583	KRSDWGUHMPGTPA-UHFFFAOYSA-N	304.522	5.720	30	1	DKEF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CCC(=O)[C@H](C)CC[C@H]12	49792897	FFKOVFHESHSZPF-LBVAQWGJSA-N	302.458	5.034	30	1	DKEF	
CCCCCCCCCCCCCCCCC(=O)CC(=O)O	102184463	SFGWEVNROKIRBY-UHFFFAOYSA-N	312.494	5.902	30	1	DKEF	
C/C(CC(C)C)=N/Nc1nc(-c2ccc3ccccc3c2)cs1	169330789	UHKSQUQESGMLLP-STZFKDTASA-N	323.465	5.797	30	1	DKEF	
C=C(C)CCc1ccccc1C#Cc1cc(Cl)ccc1OC	587901557	ILWFOSZBWFXWMO-UHFFFAOYSA-N	310.824	5.257	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc2ccccc12	587911030	FLTLOPKGYBHUNZ-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
CCCCCCCC=C(C)C(=O)c1cc(C(=O)CC)oc1O	2356343587	SKPVUUSHXUNFAN-UHFFFAOYSA-N	306.402	5.067	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](CCC/C=N/O)OC	26638569	YQRMQDXFOKIJKA-VVPHADLQSA-N	319.489	5.827	30	1	DKEF	
CC(=O)C(C)=CC=CC=CC=CC(C)=CC1=C(C)C(=O)[C@@H](C)C1	2356593875	AFQJAHRYMBYSMO-KRWDZBQOSA-N	310.437	5.062	30	1	DKEF	
C=CC[C@]1(C)C(=O)S[C@](C)(CCCCCCCCCC)C1=O	43490974	COILXWOUTUHROH-RBUKOAKNSA-N	324.530	5.701	30	1	DKEF	
C=C1C=C2C3(CCCC3)C[C@@H](CCO)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C	85545283	YQMNDFHNPWQYCO-JZYLZAGLSA-N	314.513	5.360	30	1	DKEF	biogenic,in-vitro
C/C1=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@@]2(C)O[C@H]2CC1	139012544	BSKNIQVPQSFUSP-BLTHULKKSA-N	306.490	5.024	30	1	DKEF	
CCCCCCCCn1cc(CNC(C)C)c2cc(F)ccc21	1772617519	ABRCCGNRAMQVEX-UHFFFAOYSA-N	318.480	5.639	30	1	DKEF	
CCCCCCCCc1cn(C/C=C(\C)CCC=C(C)C)nn1	1857774089	HGPHPLYBYLFRRG-XDJHFCHBSA-N	317.521	5.874	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C(=O)[C@@H](C)[C@H](O)CC	2356752683	JXDKPLUHXBSYLP-STEAMIEHSA-N	308.506	5.318	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H]2C[C@@]3(C)[C@H](C)[C@H]3C[C@H]2[C@]1(C)CCC(=O)O	69482225	LFHNVCJBDKDGOF-NDPIXHNNSA-N	304.474	5.142	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCC/C(NO)=C1\C=C(C)C=CC1=O	136880056	XKEZLUDNLBSDJN-ZCXUNETKSA-N	305.462	5.225	30	1	DKEF	investigational
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C1C=COC1=O	2356439223	JEIWGTDOPSTLQK-HLIPFELVSA-N	300.442	5.172	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]2CC1	2356508435	XBVDJMSSGLJRIM-ZGXWSNOMSA-N	304.474	5.184	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@H](O)[C@H](O)C=C	2356791771	IYGJQPJDPCZHOJ-RTWAWAEBSA-N	316.485	5.036	30	1	DKEF	
C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)[C@H](C)C(=O)O	13650243	JVNZTBXNNSQXJS-YLMQOHSQSA-N	314.469	5.849	30	1	DKEF	
N#Cc1c(/N=C/c2cc3ccccc3[nH]2)sc2c1CCCCC2	653808413	PYZOCUQQKYDOHH-CIAFOILYSA-N	319.433	5.121	30	1	DKEF	
CCCCC/C=C/CCCCCCCCC[C@]1(C(=O)OC)CO1	26268699	AGWCPYCUFNSEBN-AQKVLALTSA-N	324.505	5.576	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)OC(C)(C)C	43381935	QESUPNPIYGFLCJ-UHFFFAOYSA-N	312.538	6.809	30	1	DKEF	in-vitro
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC(=O)/C(=C\O)[C@]3(C)CC[C@@H]2C1	238736317	NNZPKJGWSFLBKX-PQJPPNLASA-N	302.458	5.206	30	1	DKEF	
C=CCc1cccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12	587098599	UODDMRQPJMBYQS-UHFFFAOYSA-N	320.289	5.116	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@H]1N=C	2356442971	WETBKIXRDMGMHL-NMSZZDKCSA-N	306.453	5.499	30	1	DKEF	
C=C1C=C2[C@@]3(C)[C@@H](CC=C[C@]34[C@@H]1C4(C)C)CC[C@@]21CCC[C@@H]1CO	2356691346	GSMITNPVOWJAGL-KCHYUADBSA-N	324.508	5.280	30	1	DKEF	
CC(C)[C@@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1	13439603	JSNIBELMASXADL-LJQANCHMSA-N	324.399	5.024	30	1	DKEF	
O=C(/C=C/c1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1	27546911	OLWVYOQXUCQAQB-OVCLIPMQSA-N	318.347	5.514	30	1	DKEF	
C=C[C@@](C)(/C=C/c1ccc(OC)c(OC)c1)CCC=C(C)C	29062714	IPAQACKPXFXBHU-CMQXMCPJSA-N	300.442	5.656	30	1	DKEF	
C=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCC2)C[C@H]1C(=C)C	40410199	AUSKUTBIKIWYDF-HLAWJBBLSA-N	301.518	5.650	30	1	DKEF	
CCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279414	SEVMGOLLFKAGFR-UHFFFAOYSA-N	311.425	6.018	30	1	DKEF	
[N-]=[N+]=Nc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	1857572981	BZVHDUPNUTVWEY-UHFFFAOYSA-N	313.316	5.555	30	1	DKEF	
CCCCCCCCCSC(=S)NC(=O)c1ccccc1	43411486	MISKTZVPANJTBC-UHFFFAOYSA-N	323.527	5.185	30	1	DKEF	
CCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl	169332817	QNIBZEROGAOEFU-UHFFFAOYSA-N	310.933	6.057	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1	2356607664	ZKCPXTHCQPQXIJ-GGPKGHCWSA-N	304.474	5.295	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1	2356615029	RZTZCYIQYLIOJI-KZDUYQQSSA-N	322.489	5.003	30	1	DKEF	
CC[C@H](CC(=O)CC(C)C)[C@@H]1CC[C@]2(C)C(=O)C=C(C)CC[C@@H]12	2356479920	IWYOTGRPSUHZML-SAJDGTNDSA-N	318.501	5.360	30	1	DKEF	
C=CCc1cc(OC)c2oc(-c3ccc(OC)cc3)c(C)c2c1	13383561	BEOQUQBJVUIAJA-UHFFFAOYSA-N	308.377	5.154	30	1	DKEF	biogenic
CCCCCCCCc1ccc(C2CCC(=NO)CC2)cc1	82155882	BYYCJSPROUBUIC-UHFFFAOYSA-N	301.474	6.077	30	1	DKEF	
CCCCCCCCCCCCCCC[C@H](N)[C@H](N)CCC	85663602	UGAKDQUGIQVWDZ-UXHICEINSA-N	312.586	5.922	30	1	DKEF	
CCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1	169337891	IBNACUWSCOMKQH-UHFFFAOYSA-N	317.324	5.930	30	1	DKEF	
C=CCc1cccc2nc(/C=C(/CC)c3ccc(C)cc3)[nH]c12	587967965	QLJBOOOPBSFWBV-PEZBUJJGSA-N	302.421	5.550	30	1	DKEF	
CCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@@H](C)C=C2	1911586578	MHODRSRVCRUDPI-HHNLSAEISA-N	312.521	6.018	30	1	DKEF	
CC(=O)CC[C@@H]1[C@@H](C(C)C)CC[C@@]1(C)CC1=C(C)CCC1=O	2356670031	XRYDERPVERIPTC-POAQFYNOSA-N	304.474	5.114	30	1	DKEF	
C=C1C(O)=C(C)[C@H](C=Cc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12	2356448427	CWSHIHSWHXZXRV-HFSMHLIXSA-N	312.453	6.143	30	1	DKEF	
CCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N	66112472	XMSUHDOMYAFDJM-UHFFFAOYSA-N	305.853	5.146	30	1	DKEF	
CCOC(=O)[C@H](CCCc1cccc(N=[N+]=[N-])c1)c1ccccc1	71319442	ANGAGXWMYSRGST-GOSISDBHSA-N	323.396	5.298	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257382162	AXSZNOPJKXHJAB-WPGPQETBSA-N	300.486	5.112	30	1	DKEF	
Cc1ccc(CSC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1	299829286	RKBZJPCSUPCIEJ-QGZVFWFLSA-N	324.445	5.145	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1	2356615028	RZTZCYIQYLIOJI-CJXDPKRBSA-N	322.489	5.003	30	1	DKEF	
CCCCCCCCCCC[C@H]1Cc2cccc(O)c2C(=O)O1	85966709	SYZJNXSBTKBXCL-KRWDZBQOSA-N	318.457	5.395	30	1	DKEF	
C=C1C=CC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)CC[C@@]12C	144500299	KWNYELAPSDKCGK-WLJLVMMNSA-N	318.501	5.541	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1	2356509179	GMRRORSXMXBBIP-ZESCBINXSA-N	304.474	5.295	30	1	DKEF	
CCCCCCCCCCCC=CCC[C@@H]1CCC[C@@H](C)N1	2356840440	MQXBADSGHYCSEG-NHCUHLMSSA-N	307.566	6.774	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CCC2(CCCC2)C3)C1	2356358820	XTCQZLVAGIHWPQ-KJXAQDMKSA-N	310.525	6.986	30	1	DKEF	
CC[C@H](CC(=O)CC(C)C)[C@@H]1CC[C@]2(C)C(=O)C=C(C)CC[C@H]12	2356479919	IWYOTGRPSUHZML-LYSIVYOWSA-N	318.501	5.360	30	1	DKEF	
C=C1C=CC(C)(C)CCCC(COC(=O)C(C)=CC)=CCC1	2356497848	AWUVOFBNYLNJQK-UHFFFAOYSA-N	302.458	5.525	30	1	DKEF	
CC[C@@H]1O[C@@H]1CC=CCC=CCCCCCCCCCC(=O)O	2356672753	WKQIFAMQDFHXAL-RBUKOAKNSA-N	322.489	5.652	30	1	DKEF	
C=CC[C@H]1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493591	BQFHIOXHOTZDCT-LJQANCHMSA-N	317.432	5.971	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@H]23	2356413825	KZBCEECWPNSEIJ-IPJCAIGPSA-N	300.486	5.497	30	1	DKEF	
CCCCCCC=CCCCCCCCc1ccc(O)cc1O	2356601337	SRLTUZDQBFYLQI-UHFFFAOYSA-N	318.501	6.508	30	1	DKEF	
CCCCCCCCNC(=O)CCC[C@H](C)CCC=C(C)C	44418159	ANKWYSAIEFOYJL-LJQANCHMSA-N	309.538	6.016	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](C)CCCCCCC	138614849	MGRABISZXSXVCR-QHCPKHFHSA-N	324.637	9.074	30	1	DKEF	
C=CCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O	1857578525	RPSLVWYBTWQZLP-UHFFFAOYSA-N	310.437	5.689	30	1	DKEF	
C=C(C)[C@@H]1C[C@]2(C)C[C@@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	101711582	WASZRCKUCAJVNG-PNLZDCPESA-N	317.432	5.850	30	1	DKEF	
C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=C)C[C@@H]1C(=C)C	238775497	MNEQWCPAUUCARI-SFFNPBHPSA-N	316.485	5.171	30	1	DKEF	
CCCCCCCCCCc1c(C)c(N(C)C)nc(C)c1O	299834004	SOGXHONSGULDFB-UHFFFAOYSA-N	306.494	5.153	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1	2356380871	TXAGANMAHBPFEQ-HBFSDRIKSA-N	302.458	5.215	30	1	DKEF	
CCCCCCCCCCCCNc1cc(C)nc(N(C)C)n1	136066762	XAEQWRPTDSXXKP-UHFFFAOYSA-N	320.525	5.184	30	1	DKEF	
C=C(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O[C@@H]2C1	195487806	OEPTXZKKXAKLNP-QBBCLQKMSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCC[C@H](CCCCCC(=O)OC)OC	238773449	VKXCGTOIGZLMFH-QGZVFWFLSA-N	300.483	5.266	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2sc(C)cc2c1	587920452	HTPQJKQSWNVZDS-UHFFFAOYSA-N	312.821	5.272	30	1	DKEF	
CC/C(=C\c1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C=O)cc1	653912219	SOJVDRRSFYXMOZ-HEMGCLFMSA-N	324.807	5.228	30	1	DKEF	
CC1(C)CC(O)=C/C(=N/c2ccc3c(c2)Cc2ccccc2-3)C1	104102636	DIDTVZCUROKTSP-XLNRJJMWSA-N	303.405	5.592	30	1	DKEF	
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(F)c(F)c1	1857646562	HGQWSQPEUMSOAD-MAEUFBSDSA-N	310.343	5.185	30	1	DKEF	
CCCCCCC=CCC=CCC=CCCCCCCCCO	2356330341	IMPZVLZIUHHRGF-UHFFFAOYSA-N	320.561	7.129	30	1	DKEF	
C=CC(C)=CC=C[C@](C)(O)CCC=C(C)CC(=O)C=C(C)C	2356436694	WUHOVSGGPXLETP-FQEVSTJZSA-N	302.458	5.078	30	1	DKEF	
CCOc1ccccc1C(=O)/C=C/c1cccc2ccccc12	299864146	MBFRLGZUBSOMAT-CCEZHUSRSA-N	302.373	5.135	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(CC#N)c2c1	587640695	IMNBYVLMEPCKNY-CYBMUJFWSA-N	322.839	6.068	30	1	DKEF	
CCCCCCC=CCCCCCc1cccc(O)c1C(=O)O	2356751337	VBCKCEZYNNZCCN-UHFFFAOYSA-N	318.457	5.720	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CC/C(C)=C\CC[C@]2(C)O[C@@H]2C1	15154520	OEPTXZKKXAKLNP-RMUXDYMASA-N	302.458	5.152	30	1	DKEF	
CC(C)=CCC/C(C)=C\C=N/c1nnc(-c2ccc(C)cc2)o1	103219236	QACCWHRRBRAIRC-AZDFLESRSA-N	309.413	5.440	30	1	DKEF	
CCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O	136349489	CBEDFJLNGRMUQV-UHFFFAOYSA-N	320.473	5.296	30	1	DKEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	587965119	GXYYYZDRTWOADP-QXMHVHEDSA-N	318.420	5.065	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](N)CN(CC)CC	38311887	UOERQNNPROAOGM-FQEVSTJZSA-N	312.586	5.747	30	1	DKEF	
CCCCCCCCCCCCCCC=C(C(C)=O)C(C)=O	72171026	IHNCRYVYEGKPQM-UHFFFAOYSA-N	308.506	6.182	30	1	DKEF	
CCCCCC/C=C\CCCCCCC/C=C\CCCC(=O)O	169621942	CQDJOZCFFGVJDD-FHXPHMTISA-N	322.533	7.055	30	1	DKEF	
C=C(COC(=O)/C(C)=C\C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	238757104	TXAGANMAHBPFEQ-JYYPGJHSSA-N	302.458	5.215	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)c(C)c1	587903466	GNYSCJKMSLEEEY-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
C=C[C@]12C=C(C)CC[C@@H]1[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2	2356764591	SNPQJNDRKOIUIF-NXHKRRBXSA-N	302.458	5.206	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)C3=CCC[C@@](C)(C(=O)O)[C@H]3CC[C@H]2C1	238747291	PSQJRRAIHLHTRZ-VTGOLOIOSA-N	302.458	5.206	30	1	DKEF	
O=C(/C=C/c1ccccc1F)c1coc2ccc(Cl)cc12	587278417	MNJMSSSJYSPVDD-FNORWQNLSA-N	300.716	5.121	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C4CCCCC4)C[C@H]1[C@@H]23	2356508286	DUMWEIODEYXWSA-VDDSMNEQSA-N	314.513	5.887	30	1	DKEF	
C=C[C@@](C)(O)C[C@@H](O)C=C(C)CCC=C(C)CCC=C(C)C	2356629101	QKVCQXKQUOAHOH-VQTJNVASSA-N	306.490	5.094	30	1	DKEF	
COC(C)(C)/C1=C/C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1	101408954	IVESFYBFQSGMDH-YMYVTDHFSA-N	318.501	5.742	30	1	DKEF	
C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC[C@@H](C)[C@H]12	238773579	TWDBGNMKSCXCJO-RTJUMIHMSA-N	304.518	5.748	30	1	DKEF	
CCCCCC/C=C(\C)CCCCCCCCCC(=O)OC	238777764	ILAPZQJYKJBGTG-KNTRCKAVSA-N	310.522	6.587	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3)c(C#N)c2c1	587643587	VHOIZVPCCZOWFK-LBPRGKRZSA-N	319.364	5.128	30	1	DKEF	
CCCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1	36351967	ONPWXUJVJZCKSY-UHFFFAOYSA-N	310.441	5.237	30	1	DKEF	in-vivo
C/C=C/C(=O)C[C@@H](O)CCCCCCC/C=C\C=C/C=C/CC	141592068	WIKLLSIIEIYWLT-JKQYILHGSA-N	318.501	5.692	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C#N)c2c1	587640092	BQSKOHGADMYZQX-OAHLLOKOSA-N	302.421	5.837	30	1	DKEF	
CCCCCCCCCC[C@@H](CCCCC(=O)OC)OC	2356411178	JJMCFVFRFNRJFL-KRWDZBQOSA-N	300.483	5.266	30	1	DKEF	
C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\c1ccoc1	238734788	RHCBUXSXDFNUAG-LVILPIHRSA-N	300.442	5.062	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1	2356660037	CETXCWDHIXKQQJ-QKUWSGOFSA-N	304.474	5.295	30	1	DKEF	
CCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCC(=O)O	44182476	DIFBKANFUIQIRV-OEKCSINQSA-N	324.505	5.876	30	1	DKEF	
CCCCCCCCCCN[C@H]1CCc2ccc(OC)cc2C1	42965105	FOKVCTLSKQEZRK-FQEVSTJZSA-N	317.517	5.283	30	1	DKEF	
C=CCCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587490758	URHDFYJJVWVIFV-FQEVSTJZSA-N	316.441	5.205	30	1	DKEF	
CC(=O)CC[C@@H]1[C@H](C(C)C)CC[C@]1(C)CC1=C(C)CCC1=O	2356670030	XRYDERPVERIPTC-ILZDJORESA-N	304.474	5.114	30	1	DKEF	
CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C)cc3)cc2)SC1=O	13553947	QVKCOYAILHTVFJ-HXUWFJFHSA-N	324.445	5.069	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	34614518	BFPAVSSBPLQXJZ-IJXRJRJASA-N	302.458	5.350	30	1	DKEF	in-man
CCCCCC/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O	64624124	IJAXPCZCTKDWBJ-VAGPFTOWSA-N	304.474	6.217	30	1	DKEF	in-vitro
CCCCCCCCCC/C=C/CCCCCCCC(=O)OC	101259237	XEJYCWVISZMIDA-OUKQBFOZSA-N	324.549	6.977	30	1	DKEF	
N#CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12	587628561	OEXYGQLISFAOGV-UHFFFAOYSA-N	319.166	5.347	30	1	DKEF	
CCC(C)(C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905584	AQNRPEXYAIQOBX-UHFFFAOYSA-N	312.840	5.436	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C\CC/C(C)=C/CCc1ccoc1	15194348	YMGPQWFLZKKFAH-JTUJDPSXSA-N	300.442	5.810	30	1	DKEF	
CCCCCCCCCCCCN1CCC([C@@H](C)CO)CC1	36351371	HUCQABKJUGPSFW-IBGZPJMESA-N	311.554	5.248	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@@H]2C(CCC=C(C)C)=COC(=O)[C@@H]12	137610108	BQLDKSMIEKJTDE-JEBNODLOSA-N	300.442	5.482	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@H](C)O1	2356434986	MFIFUIBJYOGPRT-XSWJXKHESA-N	306.490	5.683	30	1	DKEF	
CCCCCCCCC[C@H]1C[C@@H]1CCCCCCC(=O)OC	2356629358	BDPPYMYGHDNBFT-OALUTQOASA-N	310.522	6.277	30	1	DKEF	
Cc1ccc(-c2nc(C=CC(=O)c3ccccc3)cs2)cc1	2356727792	SDCPSSHXGXBUNQ-UHFFFAOYSA-N	305.402	5.015	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC	2356551419	FHQUKAJSXNCFAA-YXYSEUPNSA-N	316.485	5.461	30	1	DKEF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N\C)c2c1	28651265	WNPWGQNUTJEDQT-HMAPJEAMSA-N	320.436	5.235	30	1	DKEF	
CCCCCCCCCCCC=CC=CC=CC=C(O)C(=O)O	2356376699	YAZDSTCFFRZJLW-UHFFFAOYSA-N	320.473	6.102	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C[C@H](OC(=O)c3ccccc3)[C@H]12	2356674153	XREWXRLFVPMZBA-IVAOSVALSA-N	324.464	5.417	30	1	DKEF	
C=C1C=CC(C)(C)[C@H](OC(=O)c2ccccc2)CCC(C)=CCC1	2356747083	OTIXOYMHANCCLO-HXUWFJFHSA-N	324.464	5.871	30	1	DKEF	
N#Cc1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1	36388760	QETMEMRZUKNXSU-UHFFFAOYSA-N	324.358	5.580	30	3	DKEF	
C=C1CC[C@H](C)[C@@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O	14717532	PHJADXZUQNOLEH-GBUMPHSUSA-N	314.425	5.162	30	1	DKEF	
CCCCCCCNc1c2c(nc3cc(C)ccc13)CCCC2	14946298	KQKYQZVPBJYHCD-UHFFFAOYSA-N	310.485	5.804	30	1	DKEF	
CCCCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587476684	ADMIOFUDOQHBDE-HNNXBMFYSA-N	318.457	5.429	30	1	DKEF	
CCCCCCCCCCCCCCc1c(O)cc(C)oc1=O	1857748085	SQFXKUVOJMLOFO-UHFFFAOYSA-N	322.489	5.897	30	1	DKEF	
CCCCCCCCCCN[C@@H]1CCc2c(cccc2OC)C1	42921537	LRVJUDKOXYMZFU-LJQANCHMSA-N	317.517	5.283	30	1	DKEF	
CCCCC/C=C\C/C=C\C(=O)CCCCCCCCCC	78320468	ZNAIFUOOHZIIGO-OHNCOSGTSA-N	306.534	7.169	30	1	DKEF	
C/C1=C/CC[C@]2(C)O[C@@H]2CC/C(C)=C\C=C(\C(C)(C)O)CC1	169354317	OAWYUCSBLMUTFD-NQOAXAMGSA-N	304.474	5.088	30	1	DKEF	
CCCCCCCCCCc1c(C)c2ccc(N)cc2oc1=O	473119899	NLLULXQTZVADPO-UHFFFAOYSA-N	315.457	5.367	30	1	DKEF	
C=C(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2	13301820	WNBPGFDYVSHZNY-HOJAQTOUSA-N	300.442	5.270	30	1	DKEF	biogenic
COC(C)(C)/C1=C\C=C(/C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1	169724692	IVESFYBFQSGMDH-BWGOCRMYSA-N	318.501	5.742	30	1	DKEF	
CCCCCCCCCCCC[n+]1cccc2cc(O)ccc21	299825745	NGCUXUODMRGWGH-UHFFFAOYSA-O	314.493	5.754	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1CCCCC=CCCCCCCC(=O)O	2356708845	FFYIZOYJCCKMDJ-RTBURBONSA-N	324.505	5.876	30	1	DKEF	
CCCC/C=C/CC/C=C/CCCCCCCCCCCCC	169622738	MNTTZIKPNMRXFI-QNBOAHBYSA-N	320.605	8.770	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3)c(C#N)c2c1	587643888	XZZBODHTNBSBPT-ZDUSSCGKSA-N	304.393	5.229	30	1	DKEF	
N#Cc1c(/C=C/c2ccccc2)c2c([nH]c1=S)CCCCC2	1649945	KPIJMHCLRRBLDD-VAWYXSNFSA-N	306.434	5.055	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@H](C(C)(C)O)CCC(C)=CCC1	2356751501	KQSBJTJPCDQOJR-GGPKGHCWSA-N	306.490	5.168	30	1	DKEF	
CCOC(=O)c1cccc(C#C/C=C/C2=C(C)CCCC2(C)C)c1	27564373	SPCHGATVUMNBQC-VGOFMYFVSA-N	322.448	5.298	30	1	DKEF	
CCCCCCCCCCCCCCCCCC[C@H](N)CO	42784650	QYARWNWHFURUOU-FQEVSTJZSA-N	313.570	5.958	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C	238783367	JEGUVXRNDRXUDN-XEYPJELSSA-N	302.458	5.372	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)OC	2356512504	VUMAULZSHISJFX-NRJJLHBYSA-N	320.517	5.765	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC=C(C)CCC=C(C)CC1	2356671824	MQCIQJPOZOJOPG-MJGOQNOKSA-N	304.474	5.605	30	1	DKEF	
CCCCCC[C@@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1ccccc1	43259935	XJVDZQSRNSVYOD-LJQANCHMSA-N	324.464	5.545	30	1	DKEF	
CCCCCCCCCCCCC=CCc1cc(O)cc(O)c1	2356573240	GGRVFTCYYHDZDZ-UHFFFAOYSA-N	318.501	6.508	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C(C)=C/C)[C@@H]12	85758537	DLHWPYSSQZPMPN-KZCFPPPNSA-N	304.474	5.293	30	1	DKEF	
C=CCCC/C=C\C[C@H]1O[C@H]1C/C=C\C[C@@H]1O[C@@H]1C/C=C\CC	238763684	JEASEVRLKCJUIP-QMRGFCBUSA-N	316.485	5.517	30	1	DKEF	
C[C@H](C=O)CCCCCCCCCC1(C=CC(=O)O)CCCC1	2356376165	PYINCHZTKSSYHC-SFHVURJKSA-N	322.489	5.534	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	71316688	OEPTXZKKXAKLNP-BQLYGDSESA-N	302.458	5.152	30	1	DKEF	
CC[C@@H](C)/C=C/C=C/C=C\C(O)=C/C(=O)C(Cl)(Cl)Cl	100308119	XOJPDOWNAJBCPS-BWTKFJGASA-N	323.647	5.082	30	1	DKEF	in-vitro
C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccccc2)C[C@H]1C(=C)C	299831741	FDIHMXMKENKYLN-RZUBCFFCSA-N	324.464	5.584	30	1	DKEF	
C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12	587631051	VXZJOSOJKZFLAI-VIFPVBQESA-N	316.738	5.394	30	1	DKEF	
CCc1ccc(-c2[nH]c3ccc([C@H](C)CC)cc3c2C#N)cc1	587640891	GDDRJHLRQQQTPM-CQSZACIVSA-N	302.421	5.782	30	1	DKEF	
CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O	2356629485	GURBRQGDZZKITB-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@@H](O)[C@H](O)CC	2356848009	PBOANROIOYPZJH-NHCUHLMSSA-N	318.501	5.260	30	1	DKEF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)/C=C/CO	13971829	HYSAQRFMZWHDTN-BJFGNJKDSA-N	320.517	5.918	30	1	DKEF	
CC1=CC(=O)C[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C	15156456	LZGGEDPKFAGFRM-DPZWOIPNSA-N	300.442	5.190	30	1	DKEF	
Clc1ccc([C@@H](ON=C2CCCCC2)c2ccccc2)cc1	49113074	MJWGIJXLBVVMLT-IBGZPJMESA-N	313.828	5.766	30	1	DKEF	
CCCCCCCC[C@H](C)CCCCCCCCCC(=O)O	169071084	QHWDSAMTIZLUAO-IBGZPJMESA-N	312.538	6.969	30	1	DKEF	
O/N=C\CCCCCCCCC/C=C\CCc1cccnc1	215337483	ZUXSQGXMQRZGFU-AESXDJBUSA-N	302.462	5.541	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2C(CCC=C(C)C)=COC(=O)[C@H]12	2356418151	BQLDKSMIEKJTDE-RBUKOAKNSA-N	300.442	5.482	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCc1occc1C	2356430676	YTSBWLCUDVAIPZ-FBBABVLZSA-N	300.486	6.319	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@H](C)[C@H](O)CC	2356719991	NGLXLVUNVHTCIJ-BEIYGRMHSA-N	310.522	5.397	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC(CNC3(C)CCCC3)=CC(C)=C2C1	2356780361	UBAASJQYCWHYFN-TZIWHRDSSA-N	313.529	5.938	30	1	DKEF	
CCCCCCC=CCCCC1=CC(O)=C2C=CC=C[C@H]2N1O	2356809257	AOZPPLUQOAWUME-LJQANCHMSA-N	315.457	5.579	30	1	DKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O	5893065	XFHAKDIYTJGGSQ-WDYSCTGBSA-N	302.458	5.062	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)C1	14694417	XQZUWQQUDZZOHA-ZULIPRJHSA-N	302.458	5.372	30	1	DKEF	in-vitro
CCC/C=C/CCCCCCCCCCCCCCCCCC	62233958	JZESIUDLLVDDFR-VQHVLOKHSA-N	322.621	8.994	30	1	DKEF	in-vitro
CC[C@H](C)c1ccc2[nH]c(-c3cccc(C)c3)c([C@@H](C)C#N)c2c1	587641904	KRJJKAJVQHIQPB-HOTGVXAUSA-N	316.448	6.284	30	1	DKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@@H]21	2356448264	WMAHNGKKCCZVIS-WOZUAGRISA-N	315.501	5.176	30	1	DKEF	
O=C(C/C=N/c1ccc(Oc2ccccc2)cc1)c1ccco1	169688482	BRXGLJRYBLLDGV-DEDYPNTBSA-N	305.333	5.047	30	1	DKEF	
C=C1CCC[C@H]2[C@](C)(/C=C/[C@@H](C)C(=O)OCC)[C@@H](C)CC[C@@]12C	238730766	RZZYWMRESINMNS-VVMWCEFVSA-N	318.501	5.541	30	1	DKEF	
CCCCCCCCOC[C@@H](CO)OCCCCCCCC	62624692	QWHKYVBQPAUEPF-LJQANCHMSA-N	316.526	5.102	30	1	DKEF	in-vitro
CC(C)=CCC[C@H]1O[C@@H]1[C@H]1CC[C@](C)(C#N)[C@H]2CCC(C)=C[C@H]12	238768083	QMURQCQTEBBJJK-HQZYFCCVSA-N	313.485	5.413	30	1	DKEF	
C=C1C(=O)O[C@H]2CC(C)=CCC=C(C)CCCC(C)=CC[C@@H]12	2356480760	PIHHUFNXHPXEQX-OALUTQOASA-N	300.442	5.277	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2=C)C[C@@H]1C(=C)C	2356667447	MNEQWCPAUUCARI-GZMOKQHVSA-N	316.485	5.171	30	1	DKEF	
CC1=CC[C@](C)(CCC(=O)C(C)C)C=CCC(C)=C(C)C(=O)C1	2356699369	PWHQOZINZGLUIQ-OAQYLSRUSA-N	316.485	5.590	30	1	DKEF	
C=C(COC(=O)[C@H](C)CC)[C@H]1C/C=C(\C)CC/C=C(\C)CC1	238765899	MQCIQJPOZOJOPG-QKGSJICYSA-N	304.474	5.605	30	1	DKEF	
C=C1CC[C@H]([C@H](C)COC(=O)c2ccccc2)[C@@H]2C=C(C)CC[C@@H]12	2356422096	FNKDWYBLURKAMD-GFOJFJKKSA-N	324.464	5.418	30	1	DKEF	
CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=Cc1ccoc1	2356712641	JPMIIVCZMUYZRA-ZTNFWEORSA-N	314.425	5.156	30	1	DKEF	
C=CC[C@@H](NCc1ccc(F)c(F)c1)c1cc2ccccc2o1	103208558	HLSYNFDAWYRGSQ-QGZVFWFLSA-N	313.347	5.118	30	1	DKEF	
CCCCCC(=O)/C=C/C=C\C/C=C/C/C=C\CCCC(=O)O	230058316	YGJTUEISKATQSM-GIPIMSQOSA-N	318.457	5.396	30	1	DKEF	in-man
C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	257385074	BFPAVSSBPLQXJZ-NBYUQASBSA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2	1772622633	MZSFHSYZSXEPLW-RTBURBONSA-N	301.474	5.073	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)C[C@@]2(C)O[C@@H]2C1	101712709	UCOLQSNNKIYDRU-QCUFSLSGSA-N	302.458	5.152	30	1	DKEF	
C=CCc1cccc2nc([C@@H](C)SCc3ccccc3)[nH]c12	586964445	ZTJWCZZNXBRDPM-CQSZACIVSA-N	308.450	5.286	30	1	DKEF	
C=CCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279441	UNLPCOAREBRMOI-UHFFFAOYSA-N	309.409	5.794	30	1	DKEF	
CCCCCCCNc1c2c(nc3ccc(C)cc13)CCCC2	14946297	DKTDGXIXEAVNKX-UHFFFAOYSA-N	310.485	5.804	30	1	DKEF	
CCCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)O	201111689	XUTVYIBVBKBHHN-FFTKBTNWSA-N	318.501	6.607	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@@H](C(C)(C)O)CCC(C)=CCC1	2356751503	KQSBJTJPCDQOJR-NSHGMRRFSA-N	306.490	5.168	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](C[C@H]2[C@@]1(C)CCC(=O)O)[C@H]3C	2356329740	LFHNVCJBDKDGOF-UIDCZCHTSA-N	304.474	5.142	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)CC[C@]2(C)O[C@H]2CC1	2356502097	XQZQXQLDHMBISU-YRPNKDGESA-N	304.474	5.184	30	1	DKEF	
CC[C@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C(=O)C=C(C)CC[C@H]12	2356689354	GGPBAWLYQUDYPI-LYSIVYOWSA-N	316.485	5.280	30	1	DKEF	
CCCCCC=CCC=CC=C1O[C@H]1CC=CCCCC(=O)O	2356800214	PVKOQJATMIOZNV-IBGZPJMESA-N	318.457	5.553	30	1	DKEF	
CCCCCCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2NCC	101157376	HXCYEULQTVGPLO-MICNXPBNSA-N	319.577	6.322	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@@H]1C3	103885187	DWTRNJFPDXIFSY-INWOFZLFSA-N	316.485	5.129	30	1	DKEF	
CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@@H](C)[C@]2(C)CCc1ccoc1	238776955	DFYBEQDYTYLVGX-TTYHFUOFSA-N	300.442	5.190	30	1	DKEF	
O=C1/C(=C/c2cccc(Cl)c2)CCc2nc3ccccc3cc21	1857767295	XYHIZFJYXVAETA-XNTDXEJSSA-N	319.791	5.101	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCC=CCCCCC(C)C	2356794841	LMEBBHMUUXVKHW-QFIPXVFZSA-N	318.545	6.430	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C	2356801374	QODASVXZVOOUSU-BHTRXTIYSA-N	314.513	5.766	30	1	DKEF	
CCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21	27750769	XMHGCYFBOBAPIQ-MSOLQXFVSA-N	324.464	5.349	30	1	DKEF	
CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCO	43872233	WYTWLUPGUJCCSZ-POFKAMAYSA-N	310.522	5.784	30	1	DKEF	
CCC(/C=C/c1ccccc1)=N\N=C(\C=C\c1ccccc1)CC	16958287	IVCNYXRCPLLZKP-NIBORNSQSA-N	316.448	6.030	30	1	DKEF	
CC1=C(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)C(C)(C)CCC1	95577726	UZMRZZLNSXSNRI-AQASXUMVSA-N	305.421	5.223	30	1	DKEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(C)(C)C[C@H]1[C@]23C=C(C)C(=O)O	2356323011	FPWHFMZLJGVPHS-ZHYXJZIWSA-N	302.458	5.062	30	1	DKEF	
C=C(C)c1oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2c1OC	2356445763	NPRROMMABFEKQA-ZDUSSCGKSA-N	314.381	5.045	30	1	DKEF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@@H]2[C@H]1O	2356670015	XDKRWGUPXMHHSI-FSGKZVOOSA-N	306.490	5.024	30	1	DKEF	
CCCCCCCCC=CCCCCC=CCCCC(=O)OC	2356686429	FMHNMYHFFUNJDC-UHFFFAOYSA-N	322.533	6.753	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H]1COC(=O)C[C@H]1O	43482154	BDAOYLUJGVMKGV-QZTJIDSGSA-N	312.494	5.002	30	1	DKEF	
C=CCCC/C=C/CCCC(=O)CCCCCCCCCC	139412215	FHJCKWVRJORHEH-ACCUITESSA-N	306.534	7.169	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12	587023648	NVAPMXQRJGRYGN-UHFFFAOYSA-N	317.417	5.082	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@H]2CCC(C)=Cc2occ(C)c2CC1	2356408819	QMQFHRCINLPALK-VQTJNVASSA-N	300.442	5.602	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c([C@@H](C)C#N)c2c1	587644245	RJUNBOZBGCLKAV-KGLIPLIRSA-N	303.409	5.370	30	1	DKEF	
CC1(C)C/C(=N\O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21	45259511	FFUGFHFZKYRCRZ-CAPFRKAQSA-N	320.219	5.520	30	1	DKEF	
CCCCCCCCCCCC[C@H](C)CCCCCCCC	114994015	FMYOFMOARCOJGG-JOCHJYFZSA-N	310.610	8.684	30	1	DKEF	
CCCCCCCC[C@@H](F)CCCC[C@@H]1C[C@H]1CC(=O)O	197255089	DDTRZLZETKPBPQ-IXDOHACOSA-N	300.458	5.746	30	1	DKEF	
O=C(/C=C/c1cccs1)c1ccccc1-c1ccc(F)cc1	299866431	OZHVJHUOJWVHDG-VAWYXSNFSA-N	308.377	5.450	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(CN)CCC1CCCC1	2356356079	KWOYHZQGBGLXLM-QDCLPRSXSA-N	301.518	5.160	30	1	DKEF	
CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CCC(C)=CCC1	2356446840	HACHOOOQCLDTSB-ZCNNSNEGSA-N	302.458	5.106	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CC(=O)C[C@@]2(C)O[C@H]2C1	2356534940	UCOLQSNNKIYDRU-YZGWKJHDSA-N	302.458	5.152	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1occc1C=O	15167740	HSAMEKCOYURBIS-XKGZKEIXSA-N	300.442	5.433	30	1	DKEF	biogenic,in-vitro
O=C(/C=C/c1cccc(F)c1)c1coc2ccc(Cl)cc12	587278074	CUGMMAJKSWWVRI-GQCTYLIASA-N	300.716	5.121	30	1	DKEF	
C=CCCCCCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587405054	IWGUFCLGTHSGAL-INIZCTEOSA-N	315.457	5.218	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@@H]2C=C(C(C)C)C(=O)CC(C)=CCC1	2356467628	XYGZKBQEGUFULA-WOJBJXKFSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCCCC[C@@H](O)C=CCCC(=O)O	2356793345	KJHXFKFCRQJHEC-GOSISDBHSA-N	312.494	5.469	30	1	DKEF	
C=C1CC[C@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@]2(C)[C@H]1CC(=O)O	84726275	RIZUAODWKFVFDS-HDASRLSZSA-N	316.485	5.762	30	1	DKEF	
C=C[C@@H](C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C	238774586	OTMSOXXKQJJZMK-QMALUCSJSA-N	304.474	5.452	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3cc4ccccc4o3)[nH]c12	587624964	XOQANLAHEUKAMG-UHFFFAOYSA-N	306.752	5.415	30	1	DKEF	
CC1=CC(=O)CC(C)=C[C@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1	1857757506	TYLDXUQKMYZYRY-VMXMFDLUSA-N	318.501	5.072	30	1	DKEF	
C#CCCCCCC(=CCl)CC[C@@H](C)C=C(C)[C@H](O)CC=C	2356656484	WKRSVZWXGDTWNJ-YLJYHZDGSA-N	322.920	5.992	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@H]2N1C	2356866613	WGMYJYRWFHBJJZ-HSALFYBXSA-N	321.549	5.739	30	1	DKEF	
C=C[C@@]1(C)CCCC2=C1CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C	13539375	FABIQCFOISOTIQ-FRYIKTPZSA-N	302.458	5.350	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H]1CC[C@]1(C)C=C[C@@](C)(OC)CC[C@@H]12	238741097	HIWSHDXGKWEPIX-LEZSPFLNSA-N	302.502	5.766	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc1F	587916387	KGPMGARJKFFCMZ-UHFFFAOYSA-N	316.803	5.185	30	1	DKEF	
C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C)=CC[C@@H]12	2356615165	XDYGLOIAEQJWFP-OALUTQOASA-N	300.442	5.277	30	1	DKEF	
C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C	34648760	WYJKGKPQXWDIQP-RBZLIJQHSA-N	316.485	5.461	30	1	DKEF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H]3C(C)(C)C[C@@H]1[C@@]23C=C(C)C(=O)O	2356323010	FPWHFMZLJGVPHS-WRMYNCHHSA-N	302.458	5.062	30	1	DKEF	
C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC)[C@H](CC[C@@H]1C)[C@@H]32	2356400627	DZSYHJSSKDLOCB-WYLBFHJUSA-N	301.518	5.195	30	1	DKEF	
C(=N/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccco1	1660732	HWQBJUBROZSFFQ-XDHOZWIPSA-N	304.374	5.307	30	1	DKEF	
C=CCCCCCCCCCCC/C=C/CCCCCCCC	86001414	KLQYEDATAKFWNK-CZIZESTLSA-N	320.605	8.770	30	1	DKEF	
CCOc1ccccc1C(=O)/C=C/c1csc2ccccc12	299857098	CLZSCBGAJWDOQB-VAWYXSNFSA-N	308.402	5.196	30	1	DKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cccc(C(C)(C)C)c2[nH]1	587066314	ABXPUKJSZQVEPI-UHFFFAOYSA-N	322.839	5.222	30	1	DKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	587187769	KYPREYAITZKFNM-VIFPVBQESA-N	316.191	5.164	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3C)c(C#N)c2c1	587643565	VOYCMOJRGNTIBS-AWEZNQCLSA-N	302.421	5.837	30	1	DKEF	
CCSC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	3652750	YGBMMMOLNODPBP-VQTLTRSMSA-N	312.519	5.390	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC	33844233	KYTKOCVFNCZSSC-XBJHOTNWSA-N	318.501	5.685	30	1	DKEF	
CCCCCCCCc1ccc([C@H]2CC[C@@H](N(C)C)CC2)cc1	102931269	HJWFFAYKJCQDFS-HZCBDIJESA-N	315.545	6.177	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(CC=O)O[C@@]3(C)CC[C@H]12	238745985	CWHLCNVHWBLZRV-QVHQYWGISA-N	306.490	5.146	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N=[N+]=[N-])c2c1	587640768	JETJURYRWSDBDX-LLVKDONJSA-N	324.815	6.944	30	1	DKEF	
C=C(Cl)COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587209071	IITOUSYTUVQRJD-UHFFFAOYSA-N	321.807	5.132	30	1	DKEF	
CCCc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)cc1	587624356	HPILPPBQFKSUPS-UHFFFAOYSA-N	308.812	5.621	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)sc1Cl	587918774	IMSLVIHYNGSYFE-UHFFFAOYSA-N	317.624	5.117	30	1	DKEF	
CCCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H]1C	43242432	WQGGIVHDXGYRAB-PKOBYXMFSA-N	312.494	5.408	30	1	DKEF	
CCCCCCCCCC/C=C\C[C@H](C)CCC(=O)OCC	226272270	GAKNGWPTDNFVMV-AVCMKVNGSA-N	310.522	6.443	30	1	DKEF	
C[C@@H](C/C=C/C#CC(C)(C)C#N)Cc1cccc2ccccc12	29485713	UCGQRFDOTMCFMF-WRFKIARRSA-N	301.433	5.518	30	1	DKEF	
CCCCCCCSCCCCCCCCCC(=O)O	44322911	TUFQWJKPRHKEDC-UHFFFAOYSA-N	302.524	5.895	30	1	DKEF	
CCCC/C(CC)=N/Nc1nc(-c2ccc(OC)cc2)cs1	96928891	SZURKGGSNMKSTH-XMHGGMMESA-N	317.458	5.187	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)/C(=C/O)CC[C@]32C)O1	238757062	UCDSMLXJQYAOQM-WRNJBQKBSA-N	318.501	5.795	30	1	DKEF	
CCCCCCCCCCCCCC=CC=CC=CC(=O)O	2356328546	BBWMTEYXFFWPIF-UHFFFAOYSA-N	306.490	6.441	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2CC1	2356508434	XBVDJMSSGLJRIM-YSTOQKLRSA-N	304.474	5.184	30	1	DKEF	
CCCCCCCCCC(=O)Oc1cccc2onc(C)c12	1622633	SLBUOVXTONDSOZ-UHFFFAOYSA-N	303.402	5.182	30	1	DKEF	
O=C(/C=C/c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2	43010475	IHMKNCCPYWKVEH-AATRIKPKSA-N	317.432	5.034	30	1	DKEF	in-vivo
C/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C\c2occ(C)c2CC1	238776908	QMQFHRCINLPALK-NGLNZSKASA-N	300.442	5.602	30	1	DKEF	
CCCCCCCN1C=CC(=CC=C2C=Nc3ccccc32)C=C1	1857623160	FLBSCVODOFZYJW-UHFFFAOYSA-N	318.464	6.026	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2CC(=C(C)C)CC[C@](C)(O)CCC1	2356451282	ZPGIISHVYMMNNR-ZCNNSNEGSA-N	306.490	5.312	30	1	DKEF	
C=CCN(C/C=C/c1ccccc1)Cc1cccc2ccccc12	28248106	BOHBFQZNESSIFU-FMIVXFBMSA-N	313.444	5.541	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C=COC1=O	85994101	JEIWGTDOPSTLQK-OFWUXJPWSA-N	300.442	5.172	30	1	DKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356517209	AXSZNOPJKXHJAB-DUKDSOSXSA-N	300.486	5.112	30	1	DKEF	
[N-]=[N+]=Nc1ccc(-c2ccc(C3=CSC4=NCCN34)cc2)cc1	40848328	BUWAKDKHIYKWOL-UHFFFAOYSA-N	319.393	5.012	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	135624411	JKTCVURCUCFDGC-DDYSHWNRSA-N	302.502	5.192	30	1	DKEF	
CCOc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1	137891906	CDVDLAMIJJKYKQ-RIYZIHGNSA-N	302.373	5.135	30	1	DKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12	587628223	JJWJLCINRPDUST-UHFFFAOYSA-N	321.142	6.223	30	1	DKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1cccc(N=[N+]=[N-])c1	963242840	QIWKKMSWQCSOCK-MGPUTAFESA-N	320.440	5.549	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C	33996061	YGBZFOQXPOGACY-IJMNNYPVSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCCCCCCC[C@H]1C[C@@H]1CCCC(=O)O	43427363	HCWKXMUBYWRIJA-PMACEKPBSA-N	324.549	6.969	30	1	DKEF	
C/C(=C\C=N\O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	45353310	PCWLLZGPLJKUCP-YLUXMJDCSA-N	309.538	6.832	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)OC	238766445	KYTKOCVFNCZSSC-WUWQUACMSA-N	318.501	5.685	30	1	DKEF	
C=C1CC[C@H](C)[C@](C)(CCc2ccoc2)CC=CC=C1C(=O)O	2356611221	PHJADXZUQNOLEH-JXFKEZNVSA-N	314.425	5.162	30	1	DKEF	
C=C(CCCCCCC)C(=O)Nc1cc(Cl)cc(Cl)c1	44118701	RGCACWDBFDNPIT-UHFFFAOYSA-N	314.256	5.849	30	1	DKEF	
CCCCCCCCCC(=O)CCCCc1ccc(O)cc1	85910778	LEMKDXJQVQJAMO-UHFFFAOYSA-N	304.474	5.815	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](OCC)C(=O)O	100034969	DHXGLAFFTGVMIF-KRWDZBQOSA-N	300.483	5.567	30	1	DKEF	
C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12	587629315	KDONQCHFHQVTJS-VIFPVBQESA-N	316.738	5.394	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(SC(C)C)cc1	587919380	MLRXMXJFPHBFGA-UHFFFAOYSA-N	316.853	5.249	30	1	DKEF	
O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1O	1857645057	BWCGRNFLSQVSJH-GXDHUFHOSA-N	324.379	5.595	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2[C@H](CC=CC(C)C)C(=O)OC[C@@H]12	2356312618	IQXNZCGTOXFATA-FHWLQOOXSA-N	302.458	5.071	30	1	DKEF	
CC(C)=C[C@@H]1CC(C)=CCCC(C)=CCC2=CC(=O)C=C1C2=O	2356624317	VCFIMWBIRXENPS-GOSISDBHSA-N	310.437	5.040	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)[C@@H](C)C(=O)O	98207920	CTAVBSJDGRRDNY-QGZVFWFLSA-N	312.494	5.758	30	1	DKEF	in-vitro
CC1(C)CC(O)=C/C(=N/c2ccc(Nc3ccccc3)cc2)C1	104099737	NGVJGAHQIREWHW-PYCFMQQDSA-N	306.409	5.765	30	1	DKEF	
C#CC=CCCCCCCCCC[C@H](C)CCCCCCCC	2356755929	DTMBGZKWJUUFNJ-HSZRJFAPSA-N	318.589	8.073	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)Oc3ccc(O)cc3C[C@]21C	2356796278	NAZUXFZDBMVKMO-NCYKPQTJSA-N	312.453	5.249	30	1	DKEF	
COc1ccc(/C(=C/c2ccccc2)C(=O)c2ccccc2)cc1	27556307	BFXYLBFWZABUAZ-PGMHBOJBSA-N	314.384	5.119	30	1	DKEF	
CCCCCCCCCOc1ccc2[nH]cc(C[C@H](C)N)c2c1	34801052	SKMHBRNQMXVJIR-INIZCTEOSA-N	316.489	5.187	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2ccc(F)c(Cl)c12	587629644	VJQHNNFUEIMGJG-UHFFFAOYSA-N	323.129	5.292	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1csc2ccccc12	587920825	NOZBEELWXRZXTO-UHFFFAOYSA-N	312.821	5.158	30	1	DKEF	
C=C1CCCCCCCCCC[C@H]1[S@](=O)c1ccccc1	5600849	LCRFMDDGVBFMGW-CTNGQTDRSA-N	304.499	5.634	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3	6032287	NIKHGUQULKYIGE-HEMOKCEJSA-N	302.458	5.040	30	1	DKEF	
C=CCOC1=C(C)C(=O)S[C@]1(C)CCCCCCCCCC	38141809	XNYOPDWPJFUYRV-LJQANCHMSA-N	324.530	6.026	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2CC(=C(C)C)CC[C@@](C)(O)CCC1	2356451281	ZPGIISHVYMMNNR-UFYCRDLUSA-N	306.490	5.312	30	1	DKEF	
CCCCCC=CC=C1C=CC(=O)[C@H]1CC=CCCCC(=O)O	2356709387	BHHHGDAJJMEHST-SFHVURJKSA-N	316.441	5.006	30	1	DKEF	
CCCC/C=C\C#CCCCCCCCCCN(C)CCNC	34425093	LRDAKSVDWSIEGO-FPLPWBNLSA-N	320.565	5.008	30	1	DKEF	
C/C1=C\CC[C@@]2(C)O[C@H]2C[C@H](C(C)(C)O)CC/C(C)=C/CC1	165697943	KQSBJTJPCDQOJR-CALKCLNRSA-N	306.490	5.168	30	1	DKEF	
Cc1ccc(NC=C(C(=O)c2ccccc2)c2ccccc2)cc1	2356400174	SEHZKAOWSBIPFX-UHFFFAOYSA-N	313.400	5.331	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@@H]1CCCCCCCCCC(=O)O	2356431147	DTMJFRNHKXMKBD-RTBURBONSA-N	324.505	5.876	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)C(=CO)CC[C@]23C)O1	2356571531	UCDSMLXJQYAOQM-WJRACZLCSA-N	318.501	5.795	30	1	DKEF	
C=C(C)[C@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCCCC)cc1O	3871849	ZTGXAWYVTLUPDT-MSOLQXFVSA-N	314.469	5.847	30	1	DKEF	biogenic
C=C1CC[C@@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@@]2(C)[C@H]1CC(=O)O	208373156	RIZUAODWKFVFDS-KBMCXJMLSA-N	316.485	5.762	30	3	DKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CN=C(Cl)Cl	14718149	GSWIUBSACBFNRB-YFVJMOTDSA-N	302.289	6.239	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(CCCCC)cc1O	28568118	CODIXLGYYWMJFS-SZMVWBNQSA-N	316.485	5.926	30	1	DKEF	
CCCCC/C=C\CCC[C@H](O)CCCCCCCCCC	114639737	KQFXZKMDZTUIAI-BUVUWQSRSA-N	310.566	7.185	30	1	DKEF	
COC(C)(C)/C1=C\C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(/C)CC1	169354319	IVESFYBFQSGMDH-CVNCVSIASA-N	318.501	5.742	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(C(C)(C)C)cc2[nH]1	587957322	XDINVTZRJKVSIJ-UHFFFAOYSA-N	310.485	5.767	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1	2356421582	OAWYUCSBLMUTFD-ICSRJNTNSA-N	304.474	5.088	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCc2coc(c2)C[C@]2(C)O[C@H]2C1	2356427482	BVIWYRNDJAVSDT-HOJAQTOUSA-N	300.442	5.235	30	1	DKEF	
CCCCC=CC#CCCCCCCCCCN(C)CCNC	2356576046	LRDAKSVDWSIEGO-UHFFFAOYSA-N	320.565	5.008	30	1	DKEF	
CON=CC[C@H](C)CCCCCCCCCc1cccnc1	2356580097	LECSJJGLAIDHCM-GOSISDBHSA-N	304.478	5.403	30	1	DKEF	
C=CC[C@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccccc12	103172585	RBWLLHPMZARNNN-HXUWFJFHSA-N	316.444	6.377	30	1	DKEF	
CCCCCCCCCCCC[C@@H](C)CCCCCCCCC	136771362	OIXYMCNRJZVILM-QHCPKHFHSA-N	324.637	9.074	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@@H]1CCCCCCCCCC(=O)O	2356431146	DTMJFRNHKXMKBD-RBUKOAKNSA-N	324.505	5.876	30	1	DKEF	
O=C(O)c1ccc(NCCCCCCCCCCCS)cc1	29214563	AKSVLYUAQICTEN-UHFFFAOYSA-N	323.502	5.237	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12	34126612	RCAHBKAGTYTMES-ZEMHAMIXSA-N	300.442	5.277	30	1	DKEF	
CC(C)=CC(=O)/C=C(\C)CCC/C(C)=C/CC/C(C)=C/CO	200711971	ZPJBNCRWLDURGZ-HHIMRSIOSA-N	304.474	5.303	30	1	DKEF	
CCCCCCC[C@@]1(CCC)NCCc2ccc(F)c(C)c21	962092508	NFAIWHZQESMHEE-HXUWFJFHSA-N	305.481	5.636	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)Oc3ccc(O)cc3C[C@@]21C	2356796276	NAZUXFZDBMVKMO-CGXNFDGLSA-N	312.453	5.249	30	1	DKEF	
Cc1cc(Cl)cc2c(-c3ccc(Cl)cc3)c(C#N)[nH]c12	587624430	LYPMFHPSCIMFEY-UHFFFAOYSA-N	301.176	5.322	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)C(=O)OC[C@H]12	2356501981	SQJLXMDBYVXCEL-IEBWSBKVSA-N	300.442	5.135	30	1	DKEF	
CCCCC[C@H](O)C#C/C=C/CCCCCCCCCC(=O)O	26579277	VCTZPDWVKGZNBK-JARZOMNASA-N	322.489	5.083	30	1	DKEF	
CCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21	27750788	XMHGCYFBOBAPIQ-ZWKOTPCHSA-N	324.464	5.349	30	1	DKEF	
CCCCCCCCCCCC[S@@](=O)c1ccccc1O	71281698	ATGYTWZXHGGOQG-NRFANRHFSA-N	310.503	5.421	30	1	DKEF	
CCCCCCCCCCCCCCCCC/C=C(\C)C(=O)O	102180947	DIXAYZJEZFMZEV-FMQUCBEESA-N	324.549	7.279	30	1	DKEF	
CCCCCC/C=C/CCCCc1cc(O)cc(OC)c1O	299852037	MJDNVWFVNPSPLB-CMDGGOBGSA-N	306.446	5.346	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@H]23	2356413829	KZBCEECWPNSEIJ-XYWBXWKWSA-N	300.486	5.497	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCCC[C@@H](C)CCCC	2356545444	SURKFLRAAGNOJW-LEWJYISDSA-N	306.534	6.264	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC	2356619200	XEHUNSCHBCCOJX-YXYSEUPNSA-N	318.501	5.685	30	1	DKEF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](/C=C/c3ccccc3C#N)CCC[C@@H]12	29390047	YUXZJAPPPYTDFY-AGBNUTBVSA-N	323.480	5.175	30	1	DKEF	
CCCCCCCCCCN[C@@H]1CCc2cc(OC)ccc2C1	42965876	CLIMRUOWTQOPCB-HXUWFJFHSA-N	317.517	5.283	30	1	DKEF	
CCCCCCCCCCCOc1cccc(O)c1C(=O)O	43328036	FMKYGAMULVEKBT-UHFFFAOYSA-N	308.418	5.000	30	1	DKEF	
Cc1ccc(C(=O)/C=C/c2nc3cccc(C(C)(C)C)c3[nH]2)cc1	587964682	AZIAIRZDRQWLTL-OUKQBFOZSA-N	318.420	5.065	30	1	DKEF	
CC(C)c1cc(-c2nc3ccc(C#N)cc3[nH]2)c(O)c(C(C)C)c1	586896148	HYYVNWLDOVEAEX-UHFFFAOYSA-N	319.408	5.054	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)cccc1C(F)(F)F	587914013	SQMPILAIRSRTDA-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12	1857580473	JZFCNWOGDZOWOU-AHFNSMAVSA-N	312.497	5.711	30	1	DKEF	
CCCCCCCCCC=CCCCC[C@@H]1CCC[C@@H](C)N1	2356857808	SMWKBCJXGQHOBQ-NHCUHLMSSA-N	307.566	6.774	30	1	DKEF	
CCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC	43409065	WFASSRFUUARNKB-GVGMKTRISA-N	324.530	6.050	30	1	DKEF	
C=CCn1cc(C(=O)/C=C/c2ccc(Cl)cc2)c2ccccc21	473135583	JSAHPQHHJVZBTB-FMIVXFBMSA-N	321.807	5.377	30	1	DKEF	
C=C1CCC[C@@]23Oc4ccc(O)cc4C[C@]2(C)[C@@H](C)CC[C@@]13C	653780512	WZYVJXDUUUEAEV-KQLYMOGASA-N	312.453	5.249	30	1	DKEF	
CCCCCCCCCCCC(=O)[C@H]1C(=O)O[C@@H](C)C[C@@H]1C	138756371	DIPXKPDEFBRLPH-BQFCYCMXSA-N	310.478	5.064	30	1	DKEF	
CC1=CCC[C@H](C)CC(=O)[C@@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1	2356604791	GRWHYYURDARQCI-YRNRMSPPSA-N	302.458	5.034	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@@]2(C)[C@@H]1CC(=O)O	2356652825	RIZUAODWKFVFDS-UKAVVXHISA-N	316.485	5.762	30	1	DKEF	
CCCCCCC=CCCCC1=CC(O)=C2C=CC=C[C@@H]2N1O	2356809256	AOZPPLUQOAWUME-IBGZPJMESA-N	315.457	5.579	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@H]([C@@]2(C)CO2)CCC(C)=CCC1	2356841819	MIEWOGXTDVXGTN-YSTOQKLRSA-N	304.474	5.186	30	1	DKEF	
N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)s1	13488910	MCSUPEQLDKMUMY-UHFFFAOYSA-N	324.474	5.242	30	1	DKEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)(CC=O)CC[C@@H]12	238761424	CWHLCNVHWBLZRV-BDUQCRIQSA-N	306.490	5.146	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(F)cc(F)c3)c(C#N)c2c1	587642427	NMCDCDWFGYYWDG-NSHDSACASA-N	310.347	5.498	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC)CCC[C@@]21C	2356615504	INBLAAWSUQYLMK-SSSFQFABSA-N	320.517	5.129	30	1	DKEF	
CCCCCC=CCC=CCCCCCCCC(=O)C=CCO	2356767902	HYSAQRFMZWHDTN-UHFFFAOYSA-N	320.517	5.918	30	1	DKEF	
C=C1C[C@@]2(C)CC=C(C)CCC=C(C)CC=C2[C@@H]1C(C)(C)O	2356791578	ISJCQOQKSMBDJU-TZIWHRDSSA-N	300.486	5.733	30	1	DKEF	
CC1(C)CC(=O)C=C(c2cccc3c2Oc2ccccc2S3)C1	36389290	FZORZXQIWUFJEQ-UHFFFAOYSA-N	322.429	5.716	30	3	DKEF	
CC#CCCCCCCCc1nc2cc(C)c(Cl)cc2[nH]1	587956927	MGMLRCNMQGKMBZ-UHFFFAOYSA-N	302.849	5.431	30	1	DKEF	
CCCCCCC/N=C(\S)[C@@]1(c2ccccn2)CCCS1	43871677	SOUNAKXKZBPHHU-KRWDZBQOSA-N	322.543	5.103	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCCCCCC	78168183	QYFUFIOTSNHLGT-ZPHPHTNESA-N	308.594	8.604	30	1	DKEF	
NCCCCCC#CCCCCCCCCCc1cccnc1	238752101	VTQKENZFKOUICW-UHFFFAOYSA-N	314.517	5.267	30	1	DKEF	
C[C@H](C#N)c1cccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1	587189066	YAZXOKAPPAXTFB-CYBMUJFWSA-N	303.409	5.154	30	1	DKEF	
CC(=O)/C=C/CCCCCCCCCCCCc1ccccc1	100221021	MRIJVCUMMLLFRJ-GHRIWEEISA-N	314.513	6.665	30	1	DKEF	biogenic
CCCCCCCC[C@@H](C)CCCCCCCCCC(=O)O	169070996	QHWDSAMTIZLUAO-LJQANCHMSA-N	312.538	6.969	30	1	DKEF	
CO[C@@]1(C)C=C[C@@H](C(C)C)CCC(C)=CC(=O)CC(C)=CCC1	2356437008	CURKPQUIRKLGEJ-PZJWPPBQSA-N	318.501	5.646	30	1	DKEF	
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)O[C@@H]1CO	5962587	DSWPRMYGLZQURA-WTGUMLROSA-N	312.538	5.575	30	1	DKEF	
CCCCCCCCCCCCC[C@H](O)C[C@H](O)CCC	219055136	BLINMWPFFHEGBD-MOPGFXCFSA-N	300.527	5.600	30	1	DKEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\c1ccoc1	263638041	RHCBUXSXDFNUAG-FTAPKURBSA-N	300.442	5.062	30	1	DKEF	
CCCCCCCCCCCCC=CCCC=CCCCC#N	2356313379	WYDZEELLEQTYKP-UHFFFAOYSA-N	317.561	7.884	30	1	DKEF	
Cc1ccccc1/N=C/C=C1/C=C(c2ccccc2)OC(C)(C)O1	4853894	TYQDHNGCJZBVNG-VXYIRXSZSA-N	319.404	5.405	30	1	DKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O	142248370	KOGQVZPWHUCOTQ-VKESLTNKSA-N	302.458	5.228	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1c(Cl)ccc(C)c1F	587914834	HXKYLTDWLXLEHV-UHFFFAOYSA-N	323.194	5.044	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	100779046	BFPAVSSBPLQXJZ-OJAHFUOMSA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1	140237334	OQGXDKRHMBRZCS-WRZZVLGPSA-N	302.458	5.106	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H](OC)c1ccoc1	2356479272	KACDPLJNYFGHRC-ANTGDGSKSA-N	316.485	6.156	30	1	DKEF	
C/C(=N\N(Cc1ccccc1)Cc1ccccc1)c1ccccc1	26273373	FHUDIMRYLOQOKX-FCDQGJHFSA-N	314.432	5.113	30	1	DKEF	
C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12	587631050	VXZJOSOJKZFLAI-SECBINFHSA-N	316.738	5.394	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C[C@H]1CC(C)C)[C@H]1CC3C[C@@H](C1)C[C@H]2C3	1857621951	HAUPPHFRMSOIEN-KFTFUVDLSA-N	300.530	6.467	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCCCCCCC(C)C	2356414990	WWRPDXSKUHAOGI-NRFANRHFSA-N	306.534	6.264	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H]2OCC(C)=C2CCC(C)=CCC1	2356572574	FQSGKFWFVBTTIQ-ZCNNSNEGSA-N	302.458	5.106	30	1	DKEF	
C=C(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1	13302804	LUWHXPJCNGBWQW-LCLWPZTBSA-N	300.442	5.126	30	1	DKEF	biogenic
C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)OC)C[C@H]1C(=C)C	2356462331	NRZZJIIZNPJMNU-IRFCIJBXSA-N	302.502	6.099	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC	2356619198	XEHUNSCHBCCOJX-JYAXBFRTSA-N	318.501	5.685	30	1	DKEF	
CCCCCCCCCCCCCC1=C(C)N(C(C)=O)CC1	238745855	CMWZZRZGLKJOMZ-UHFFFAOYSA-N	307.522	6.214	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1CC=CCCCCCCCCCC(=O)O	2356472025	IQTLUAOJSNPZIR-RTBURBONSA-N	324.505	5.876	30	1	DKEF	
C=CC[C@@H]1CC2=CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21	137251114	HOVMWWYTQNKGID-UCLRZGAKSA-N	312.497	5.711	30	1	DKEF	
CCCCCC=CCC=C[C@H]1O[C@H]1CCCCCCCCC	2356690525	AZNAATMZDDJQSS-LEWJYISDSA-N	306.534	6.977	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@@]2(C)CC1=O	34250859	JLJMRDTYYDTGQL-DTPLOUEJSA-N	302.458	5.152	30	1	DKEF	
C/C1=C/CC/C(C)=C/C=C(\C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1	169369399	KBVHBTUQNQIBFR-XACVZCTGSA-N	304.474	5.088	30	1	DKEF	
Cc1ccc(C(=O)/C=C\c2nc3cccc(C(C)(C)C)c3[nH]2)cc1	587964685	AZIAIRZDRQWLTL-SEYXRHQNSA-N	318.420	5.065	30	1	DKEF	
CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)/C=C/CO	13971827	QQWDVOVXGKHITR-UVEQGPGFSA-N	318.501	5.694	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@@](C)(O)CO	102186274	KGAJIIVHPGUGOH-LJQANCHMSA-N	300.527	5.601	30	1	DKEF	
C=C1CC[C@H]2C(=C)[C@H](C)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC	238780375	PQEUVMQCADMHBA-CCRLMCMRSA-N	316.485	5.461	30	1	DKEF	
CCCCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2N	299806285	AHGVCCKGWKZDKK-AKBOATIKSA-N	319.577	6.451	30	1	DKEF	
CCCCCCCCC[C@@H](C)c1cnc2cccc3c2c1CC3	587213262	HQUDGGMFUVIKBB-QGZVFWFLSA-N	309.497	6.578	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@@H]1N=C	2356442970	WETBKIXRDMGMHL-HUJKARHJSA-N	306.453	5.499	30	1	DKEF	
C=C1C[C@@H]2C=C(C)CCCC(C)=CCC[C@@]3(C)O[C@H]3CC2=C1C	2356791122	GKVRPEUJOMORMB-ILWGZMRPSA-N	312.497	6.283	30	1	DKEF	
C=C[C@@](C)(/C=C/c1ccc(OC(=O)CC)cc1)CCC=C(C)C	82150837	MUHQAUUMLSGJDY-DGWAXEAPSA-N	312.453	5.954	30	1	DKEF	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1CC	299830606	XGHMVRSAJWZZHL-OALUTQOASA-N	308.506	6.195	30	1	DKEF	
N#Cc1ccc2c(C(=O)c3ccc(-c4ccccc4)cc3)coc2c1	587278716	JRSIEXWUULQEDC-UHFFFAOYSA-N	323.351	5.202	30	1	DKEF	
CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1	34801059	OZXRKATVLURSDN-UHFFFAOYSA-N	316.489	5.189	30	1	DKEF	
CCCCCCC/C=C/c1cccc(OC)c1C(=O)OCC	71294297	XCCGGEPEBJAUBK-ACCUITESSA-N	304.430	5.246	30	1	DKEF	
C=C/C(C)=C\C[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C	138047198	YGBZFOQXPOGACY-HLOZOPEHSA-N	302.458	5.372	30	1	DKEF	
CCCCCCC[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587404096	VCWJMZOONQKOEB-IBGZPJMESA-N	303.446	5.052	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1cccc2ccccc12	587898815	RESRCYFQZXLVHU-UHFFFAOYSA-N	306.792	5.096	30	1	DKEF	
O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)cc(Cl)c1O	653799589	MWAVBYJARIOYCP-KBXRYBNXSA-N	319.187	5.151	30	1	DKEF	
CCCCCCCCCCCC=CC=CC=CC=CC(=O)O	2356312617	IQLUYYHUNSSHIY-UHFFFAOYSA-N	304.474	6.217	30	1	DKEF	
CCCCCC=CCC=C[C@H]1O[C@@H]1CCCCCCCCC	2356690526	AZNAATMZDDJQSS-NHCUHLMSSA-N	306.534	6.977	30	1	DKEF	
CCCCCCCCCCCCCC[N+](CC)(CC)CCO	38158622	YEZGRIJRUHRZHV-UHFFFAOYSA-N	314.578	5.536	30	1	DKEF	
CCCCCC/C=C\C=C\CCCCCCCCCC(=O)O	59206397	UNFHLCKMPAPDAZ-UQGDGPGGSA-N	308.506	6.665	30	1	DKEF	in-vitro
C=C1C[C@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3	219727284	NIKHGUQULKYIGE-YZOVGUKHSA-N	302.458	5.040	30	1	DKEF	
CCCCCCC=CCC=CCC=CCC=CCCC(=O)O	2356625756	YNVYKJQCWARJFA-UHFFFAOYSA-N	304.474	6.217	30	1	DKEF	
CCCCCCC/C=C\c1cccc(OC)c1C(=O)OCC	73443737	XCCGGEPEBJAUBK-QBFSEMIESA-N	304.430	5.246	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCCC(C)=CCC[C@]2(C)O[C@@H]2C1	254043510	OGOAAKPRFPKQQC-NRSPTQNISA-N	316.485	5.542	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1	299834271	RTCDKSYLILCCDH-HNNXBMFYSA-N	310.418	5.003	30	1	DKEF	
CCCCCCCCN=c1ccn(C[C@H](CC)CCCC)cc1	42989904	PIHCDDDOATYACV-HXUWFJFHSA-N	318.549	5.966	30	1	DKEF	
CCCCCCC/C(C)=C/CC/C(C)=C/CCc1ccoc1	43606282	DIRMOUDQVQZPRZ-LCAIAVFMSA-N	302.502	7.246	30	1	DKEF	
CCCCCC/C=C/C=C\CCCCCCCCCC(=O)O	43815273	UNFHLCKMPAPDAZ-GOJKSUSPSA-N	308.506	6.665	30	1	DKEF	in-vitro
CCCCC[C@H]1O[C@H]1C=CC=CC=CCC=CCCCC(=O)O	2356627731	URDQSJSEGRMOIT-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
C=C1OC(=O)/C(=C/CCCCCCCCCCCCC)[C@H]1O	139982632	FCLYKYQBTSMTJB-ODECOBMASA-N	308.462	5.045	30	1	DKEF	
C[C@H](/N=C1\CCCCCN1)c1ccc2oc3ccccc3c2c1	169326628	PCHQXSHARIXMPH-AWEZNQCLSA-N	306.409	5.209	30	1	DKEF	
N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2cc(F)ccc12	587632456	CLFHUAVMBRJFEO-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
C=CCN(Cc1coc(-c2ccccc2Cl)n1)c1ccccc1	72181017	RBFIDNKGAJTOTG-UHFFFAOYSA-N	324.811	5.188	30	1	DKEF	
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC	149347860	GYFBJKYDAXNSLJ-JTBMWNAQSA-N	304.562	8.156	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O	2356498797	JFQBNOIJWROZGE-QKLQHJQFSA-N	304.474	5.596	30	1	DKEF	
CCCCCCCCCCSc1nc(CC)nc2nc[nH]c12	95602613	MPQBBYPZXQBCGF-UHFFFAOYSA-N	320.506	5.148	30	1	DKEF	
COc1ccc(/C=C/C=N/c2nc(-c3ccccc3)cs2)cc1	1772651810	LSSMJBVPRRZPSB-VDIBOKMOSA-N	320.417	5.234	30	1	DKEF	
CCCCCCCCCCCC=CCC[C@H]1CCC[C@H](C)N1	2356840442	MQXBADSGHYCSEG-SFTDATJTSA-N	307.566	6.774	30	1	DKEF	
CCCCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1	44146179	BVLLRRUJTJWODI-UHFFFAOYSA-N	309.453	6.043	30	1	DKEF	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1cccs1	169329360	JFYPCRGHPWOABO-WOJGMQOQSA-N	313.451	5.016	30	1	DKEF	
C=C[C@]1(C)C=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)CC1	2356631887	RRYPRCLLARNSER-KXAOQFNBSA-N	302.458	5.206	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356646633	JRWLCFVPJFFOTJ-XZNYGTFNSA-N	314.513	5.502	30	1	DKEF	
C#C[C@H](O)CCCCCCCCCCCCCCCC(C)C	14591175	SRHQHYAGPLADAU-NRFANRHFSA-N	308.550	6.488	30	1	DKEF	biogenic
C[C@H](C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12	29545080	JOEBXYQEKIJGDH-LAQIPUCWSA-N	320.432	5.079	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	32167711	DWTRNJFPDXIFSY-CYSNJDBQSA-N	316.485	5.129	30	1	DKEF	
CCCCCCCC[C@@H]1S[C@H]1CCCCCCCC(=O)O	43598670	DHJUGHFMUPDPHT-IRXDYDNUSA-N	314.535	6.036	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CC=O)CC[C@@H]12	238740757	CWHLCNVHWBLZRV-NXHKRRBXSA-N	306.490	5.146	30	1	DKEF	
CCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1	653699646	YURGNTQCUWYNFE-UHFFFAOYSA-O	314.493	5.754	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1	238754989	DJPPBEMMOBHKTP-LMNIUILOSA-N	304.474	5.605	30	1	DKEF	
CCCCCCC=CCCCCC=CCCCCCC(=O)O	2356808498	YWBNXYNLHNWVRC-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
CCCCCCCCCCCCCCC(=O)N1CCC(N)CC1	42988466	YPFHAHNDAYTKHE-UHFFFAOYSA-N	324.553	5.027	30	1	DKEF	
O/N=C(\CSc1ccccc1)c1cc(Cl)sc1Cl	95575746	SROFSCGLJHBGGF-XNTDXEJSSA-N	318.250	5.026	30	1	DKEF	
CC#CCCCCCCCc1nc2cccc(C(F)(F)F)c2[nH]1	587956976	OLOQPJPHEMUXAA-UHFFFAOYSA-N	322.374	5.488	30	1	DKEF	
CCCCC[C@H]1O[C@H]1CC=CCCCCCCCC(=O)OC	2356422210	JTSVQVYMBXVLFI-MSOLQXFVSA-N	310.478	5.184	30	1	DKEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@]4(CO4)[C@@H](CC[C@H]12)C3	2356604183	QXZOAPKNUPCJHX-DADBAOPHSA-N	302.502	5.578	30	1	DKEF	
C=CCCCC=CCC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC	2356607073	OWWYHURZCFQVJK-PLACYPQZSA-N	318.501	5.741	30	1	DKEF	
CCCCCC=CCC=CC=CC=CC[C@@H]1O[C@@H]1CCC(=O)O	2356666502	ANXVUHHMAOYZPG-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1CC=CCC=CCCCCCCC(=O)O	2356693162	ZXBWLXDDSYHRTE-RBUKOAKNSA-N	322.489	5.652	30	1	DKEF	
C=C1CCC[C@]23Oc4ccc(O)cc4C[C@]2(C)[C@@H](C)CC[C@]13C	2356803351	WZYVJXDUUUEAEV-LWILDLIXSA-N	312.453	5.249	30	1	DKEF	
C(=N/N(Cc1ccccc1)Cc1ccccc1)\C1CCCCC1	26268928	BPNKIHDRZOCGOV-CJLVFECKSA-N	306.453	5.255	30	1	DKEF	
C=CCOC1=C(C)C(=O)S[C@@]1(C)CCCCCCCCCC	38141810	XNYOPDWPJFUYRV-IBGZPJMESA-N	324.530	6.026	30	1	DKEF	
CCCCC/C=C/C/C=C/C=C\C(=O)C/C=C/CCCC(=O)O	39030559	ULAXHDZCBOQYGV-BUDIDCMUSA-N	318.457	5.396	30	1	DKEF	in-vitro
Cc1cc2c(cc1C(C)C)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	2356424158	LJLGJZWWKVXACU-NRFANRHFSA-N	312.453	5.595	30	1	DKEF	
C#C[C@H](O)CCCCCCCCCCCC[C@H](C)CCCC	14591171	HTNYAKWOWALLGI-RTWAWAEBSA-N	308.550	6.488	30	1	DKEF	biogenic
CCCCCCCCCCCc1oc(OC)c(C)c(=O)c1C	85801093	NEZWAIZTXITFQQ-UHFFFAOYSA-N	308.462	5.339	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1ccc(C(C)(C)C)cc1	587898619	NXHOYESKQIKWLS-UHFFFAOYSA-N	312.840	5.240	30	1	DKEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)CCCC(C)=CC[C@@H]12	2356480761	PIHHUFNXHPXEQX-RBUKOAKNSA-N	300.442	5.277	30	1	DKEF	
CSc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1	36389315	BNOJXJRXCDZWSD-OAHLLOKOSA-N	312.409	5.078	30	3	DKEF	
CCCCCCCCCC[C@H](C)[C@]1(C)SC(O)=C(C)C1=O	101033961	QJVVGKLFUOHZDC-KSSFIOAISA-N	312.519	6.017	30	1	DKEF	
C#CC=C[C@@H](O)CCCCCCCCCC[C@@H](C)CCCC	2356635751	JTABSNPYEJCSKG-LEWJYISDSA-N	306.534	6.264	30	1	DKEF	
CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/C(=O)C/C(C)=C/CC1	13384780	CURKPQUIRKLGEJ-ZRBHTRGJSA-N	318.501	5.646	30	1	DKEF	
CC[C@H]1O[C@H]1CC=CCC=CCC=CCC=CCCCC(=O)O	2356410282	GPQVVJQEBXAKBJ-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
CCCCCCCC/C=C\CCC/C=C\CCCCC(=O)O	111443164	JCIGYPWFRJJJJC-KLGWIHQKSA-N	308.506	6.665	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@@H]1N=C	238738317	CNYKHMCKXJOMHI-PXDUREFJSA-N	306.453	5.214	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@H]1CC=CCC=CCCCC(=O)O	2356506179	DXOYQVHGIODESM-MOPGFXCFSA-N	320.473	5.428	30	1	DKEF	
CCCCCCCC(C)=C[C@H](CC=CCCC(=O)OC)OC	2356516123	MCGZBWQJEOOXGB-SFHVURJKSA-N	310.478	5.208	30	1	DKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356733531	BQTTYKVRRLHMQQ-WHHWDQFOSA-N	300.486	5.400	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1	39433927	OQGXDKRHMBRZCS-HKTJMPSSSA-N	302.458	5.106	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](OC)(CC[C@@H]3C(C)(C)CCC[C@]23C)C1	2356766082	IPVVSPGAXNJMHH-RKNHFHLDSA-N	304.518	5.990	30	1	DKEF	
CCCCCCCCCCCC(=O)OC[N+]12CCC(CC1)CC2	43397035	RPLMNUVGVVIGOS-UHFFFAOYSA-N	324.529	5.039	30	1	DKEF	
C[C@H]1CCC/C1=N\Nc1nc(-c2ccc3ccccc3c2)cs1	169330819	QILSNBSSWCAXAA-NGFMMCKOSA-N	321.449	5.551	30	1	DKEF	
C=C[C@@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1N=C	238785354	WETBKIXRDMGMHL-QAJUQPOASA-N	306.453	5.499	30	1	DKEF	
O=C1/C(=C\c2ccc3ccccc3c2)Sc2ccc(Cl)cc21	1857541008	NURRQYYLGXDPMX-VCHYOVAHSA-N	322.816	5.823	30	1	DKEF	
CC(C)=CC(=O)C=C(C)[C@H]1CCC=C(C)[C@@H]1C(=O)CC(C)C	2356652271	VGHIHIBHGFWPCH-QUCCMNQESA-N	302.458	5.056	30	1	DKEF	
C=C1CCCC(C)(C)[C@H]1CC[C@H]1C=Cc2c(O)cc(C)cc2O1	2356768697	RNFCPLIVUSQZKH-AEFFLSMTSA-N	312.453	5.638	30	1	DKEF	
CCCCCCS/C(S)=N\Cc1cc2ccccc2[nH]1	28567149	ASSILCUOYWFGHU-UHFFFAOYSA-N	306.500	5.267	30	1	DKEF	
C#CCn1c(/C=C/CCCCCCC)cc(=O)c2ccccc21	71295074	WIKWAFGGRFKIMP-JLHYYAGUSA-N	307.437	5.008	30	1	DKEF	
CCCCCCC#Cc1cccc(C#CCCCCCC)[n+]1C	95583683	UIVISUYKTMZTHH-UHFFFAOYSA-N	310.505	5.155	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@H]1O[C@H]1CC=CCC	2356523160	JEASEVRLKCJUIP-UWHLTILDSA-N	316.485	5.517	30	1	DKEF	
CCCCCCCCCC=CCCCCCCCCC(=O)O	2356621853	SGKRVEFZHKULNA-UHFFFAOYSA-N	310.522	6.889	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CC=O)C(C)=O	29398268	KHXANDYJGSZWSM-BPVKFFCFSA-N	316.485	5.280	30	1	DKEF	
CCCCCCCCC=CCCCCCCC1=C[C@@H](C)OC1=O	2356618325	NNPKCOMNQNWPNS-LJQANCHMSA-N	320.517	6.506	30	1	DKEF	
C=C1CCC[C@](C)(C(=O)O)[C@@H]1CCC(C)=CCCc1ccoc1	2356784204	NPBFIUPKYIBQEI-QUCCMNQESA-N	316.441	5.386	30	1	DKEF	
CCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCCCCCCCC	85936421	AZNAATMZDDJQSS-SCMRAZOXSA-N	306.534	6.977	30	1	DKEF	
Cc1cc(Cl)cc2c([C@H](C)C#N)c(-c3cccc(F)c3)[nH]c12	587624866	VOYRVCQBNNBUAZ-LLVKDONJSA-N	312.775	5.563	30	1	DKEF	
CCCCCCCCCCC=CCCCCCCCC(=O)OC	2356624428	XEJYCWVISZMIDA-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@H]1CC/C=C\CCCCCC(=O)O	44182480	DIFBKANFUIQIRV-DBRSDMAZSA-N	324.505	5.876	30	1	DKEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC3	238773718	KBVCTDDCRBZGIO-SHAPNJEPSA-N	302.458	5.040	30	1	DKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12	587628568	OMHSZEZGSWOLPD-UHFFFAOYSA-N	321.142	6.223	30	1	DKEF	
CCCCCCCCCCC=CCCCCCCCCCCO	2356691762	WHESZEJVMWPTSE-UHFFFAOYSA-N	324.593	7.577	30	1	DKEF	
CCCC(C)(C)C#CCCN(C)Cc1cccc2ccccc12	27657578	MQNKDESSERUBKY-UHFFFAOYSA-N	307.481	5.491	30	1	DKEF	
Cc1ccc2ccc(-c3ccc(-c4cccnc4)c(C#N)c3)cc2n1	49089873	DISGEWVPWGIQEV-UHFFFAOYSA-N	321.383	5.144	30	1	DKEF	
C=C1C(=C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	69482212	PSYHRAYZVNGJFI-IPTGWOMKSA-N	314.469	5.206	30	1	DKEF	biogenic,in-vitro
CCCCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1	70457387	ZNOLGYFCFIVHQI-ZHACJKMWSA-N	318.457	5.122	30	1	DKEF	endogenous,in-man
C=C1C[C@]23CC[C@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@H]1C3	85989104	DWTRNJFPDXIFSY-ZGGBOCJMSA-N	316.485	5.129	30	1	DKEF	in-man
C=C1CC2(CCCC2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@@H]23	2356413828	KZBCEECWPNSEIJ-VTYCOLDWSA-N	300.486	5.497	30	1	DKEF	
CCCCCCCCCCCC=CCC[C@H]1CCC[C@@H](C)N1	2356840441	MQXBADSGHYCSEG-RTWAWAEBSA-N	307.566	6.774	30	1	DKEF	
CCCSc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587918982	DNPTTZQSHIWCEF-UHFFFAOYSA-N	316.853	5.251	30	1	DKEF	
C=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C	13539358	MBELKWLMKCFMAD-YANNOABASA-N	302.458	5.206	30	1	DKEF	
CC[C@@H](C)/C=C/C=C\C=C/C(O)=C\C(=O)C(Cl)(Cl)Cl	100308109	XOJPDOWNAJBCPS-RYZNSNAGSA-N	323.647	5.082	30	1	DKEF	in-vitro
CCCCCC/C=C(/C)CCCCCCCCCC(=O)OC	238747482	ILAPZQJYKJBGTG-MNDPQUGUSA-N	310.522	6.587	30	1	DKEF	
Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1	653857965	QASTZMUOEVBVJT-NBVRZTHBSA-N	304.389	5.257	30	1	DKEF	
O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(Cl)cc2)C1	36388374	OGAJSPBANGESFE-MRXNPFEDSA-N	321.807	5.351	30	3	DKEF	
C=CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2	102822377	KTAWJILWMNLKGS-CHWSQXEVSA-N	310.828	5.023	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1	238776752	OZMMWIAPGUBHLU-NSHGMRRFSA-N	304.474	5.295	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2ccoc12	587911529	KLWMYFCYJOBQAF-UHFFFAOYSA-N	317.171	5.148	30	1	DKEF	
CCCCCCC[C@@H](C[C@H]1NCCc2ccc(O)cc21)SC	963353446	RNIGAMYKGXPIMN-PKOBYXMFSA-N	321.530	5.061	30	1	DKEF	
CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	2356494888	VXMNUDFIHMERAX-UHFFFAOYSA-N	321.549	6.256	30	1	DKEF	
CCCCCCCCCCCCCCC=CCCCC(=O)O	2356706435	FPAQLJHSZVFKES-UHFFFAOYSA-N	310.522	6.889	30	1	DKEF	
C=C1CCC[C@]23Oc4ccc(O)cc4C[C@]2(C)[C@@H](C)CC[C@@]13C	2356803350	WZYVJXDUUUEAEV-JWOSDPRPSA-N	312.453	5.249	30	1	DKEF	
C#C[C@H](O)/C=C/CCCCCCCCCCCCCC(C)C	3870943	WWRPDXSKUHAOGI-UITZCYDRSA-N	306.534	6.264	30	1	DKEF	
CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@H](C)[C@]2(C)CCc1ccoc1	95919341	DFYBEQDYTYLVGX-KNTRFNDTSA-N	300.442	5.190	30	1	DKEF	biogenic,in-vitro
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1	101408951	OQGXDKRHMBRZCS-PWFXJFPMSA-N	302.458	5.106	30	1	DKEF	
C=C(C)[C@H]1C[C@@]2(C)C[C@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	299807837	WASZRCKUCAJVNG-YVHKJVDXSA-N	317.432	5.850	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)c(F)c(F)c2[nH]1	587957275	VANVVLCXCMYWLO-UHFFFAOYSA-N	324.802	5.401	30	1	DKEF	
C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21)OC	2356340693	VRVYZZJPEDVTBX-FDKIHUSFSA-N	304.518	6.157	30	1	DKEF	
CCCCCCCCCCCCCC[C@]1(C(=O)OC)O[C@H]1C	43242437	WQGGIVHDXGYRAB-HKUYNNGSSA-N	312.494	5.408	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)/C=C\C=C(\C)C(=O)C1	169363010	FBCYNTCAJCSDGD-JNORUQGESA-N	302.458	5.008	30	1	DKEF	
CCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@H](C)CC	299840548	VJFXTFHTJGZISY-CQSZACIVSA-N	322.445	5.066	30	1	DKEF	
C=C(C)c1oc2ccc([C@@H](C)OC(=O)C(C)=CC)cc2c1OC	2356445762	NPRROMMABFEKQA-CYBMUJFWSA-N	314.381	5.045	30	1	DKEF	
CC(C)=CC(=O)C=C(C)CCCC(C)=CCCC(C)=CCO	2356479683	ZPJBNCRWLDURGZ-UHFFFAOYSA-N	304.474	5.303	30	1	DKEF	
CCCCCCC=CC[C@@H](O)CCCCCCCC(=O)OC	2356737259	GSDRPKJZNUOSDT-GOSISDBHSA-N	312.494	5.168	30	1	DKEF	
O/N=C/CCCCCCCCC/C=C\CCc1cccnc1	38982447	ZUXSQGXMQRZGFU-XFGBUFATSA-N	302.462	5.541	30	1	DKEF	
CCCCCCCCNC(=O)CCC[C@@H](C)CCC=C(C)C	44418155	ANKWYSAIEFOYJL-IBGZPJMESA-N	309.538	6.016	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	85994002	JEGUVXRNDRXUDN-HNJRGHQBSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
CCCCCCC/C=C/CCCCCCCCCC(=O)OC	111363853	RVOHCTMLKCKEKX-MDZDMXLPSA-N	310.522	6.587	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1	117956312	OIAOPTWTWLRDHD-LJQANCHMSA-N	310.522	6.563	30	1	DKEF	
CC(C)=CC(=O)/C=C(\C)[C@H]1CCC=C(C)[C@H]1C(=O)CC(C)C	238743120	VGHIHIBHGFWPCH-TYQNEONJSA-N	302.458	5.056	30	1	DKEF	
CC#CCCCCCCCc1nc2c(Cl)c(Cl)cnc2[nH]1	587956885	LQWBSLSUMRXUNU-UHFFFAOYSA-N	324.255	5.171	30	1	DKEF	
CCCCCC=CC=CCC(=O)CCCCCCCCCC	2356617734	OOYMTGLPPRCUKK-UHFFFAOYSA-N	306.534	7.169	30	1	DKEF	
C=CC[C@H]1CC[C@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21	26279785	DODSGCDZRGGUAT-VBKZILBWSA-N	311.425	5.052	30	1	DKEF	
CC[C@H](c1ccc(O)c(N=[N+]=[N-])c1)[C@@H](CC)c1ccc(O)cc1	29392160	NJYUPTWFMVKVAG-JKSUJKDBSA-N	311.385	5.727	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC(CNC3(C)CCCC3)=CC(C)=C2C1	85550181	UBAASJQYCWHYFN-CTNGQTDRSA-N	313.529	5.938	30	1	DKEF	biogenic,in-vitro
C=C[C@]1(C)CC[C@@H]2[C@@H](c3c[nH]c4cccc(c34)C2(C)C)[C@@H]1N=C	2356469836	CNYKHMCKXJOMHI-KBMWQNTOSA-N	306.453	5.214	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C)CC(=O)O	85993655	JSNVJPLVHIOLEM-YPCBCADOSA-N	304.474	5.596	30	1	DKEF	
C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc(Cl)cc1	103271767	YMXDGJNKJFBWHR-YBFXNURJSA-N	315.829	5.094	30	1	DKEF	
CCCCCCC[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587404097	VCWJMZOONQKOEB-LJQANCHMSA-N	303.446	5.052	30	1	DKEF	
C=C(C)[C@@H]1C[C@H]2O[C@]2(C)CCC=C(C)CCC=C(C)CC1=O	2356468920	VRMOMSAMFMVIOD-DFQSSKMNSA-N	302.458	5.152	30	1	DKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC(CNC3(C)CCCC3)=CC(C)=C2C1	2356780359	UBAASJQYCWHYFN-FPOVZHCZSA-N	313.529	5.938	30	1	DKEF	
C=C1OC(=O)/C(=C/CCCCCCCCCCCCC)[C@@H]1O	42889210	FCLYKYQBTSMTJB-WBWKYDSYSA-N	308.462	5.045	30	1	DKEF	biogenic,in-vitro
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC	136606164	AOKUBKCGRXTZDV-CNTRQJEFSA-N	320.517	5.765	30	1	DKEF	
CCCCCCC[C@H](C)CCCCCCCCCC(=O)OC	140969783	OHEUQJSREGQWEP-IBGZPJMESA-N	312.538	6.667	30	1	DKEF	
CCCCCCCCC/C=C/C/C=C\Cc1cc(O)cc(O)c1	238769831	USTBJEHPZUVBRL-SVEAWWMOSA-N	316.485	6.284	30	1	DKEF	
CCCCCCCCC=CC=CC=C[C@H]1O[C@@H]1CCCC(=O)O	2356657692	QDMMSQJFRJGCBE-RTBURBONSA-N	320.473	5.428	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)OC)=CCC[C@@H]21	13402209	SIGVIJRINAMQSS-FRTACKCFSA-N	316.485	5.461	30	1	DKEF	
Cc1cccc(C)c1SC1=C(O)C[C@@H](c2ccccc2)CC1=O	299826451	HKIBPJKLCORNFE-MRXNPFEDSA-N	324.445	5.312	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(F)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)O	2356466769	SFNGGGFKRWALDA-LONRUODHSA-N	310.453	5.378	30	1	DKEF	
C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@@]21C	26648404	SGTFAHRBCPYCAI-ZBLCJWFXSA-N	300.486	5.855	30	1	DKEF	
Cc1ccc([C@@H]2CC(O)=CC(=Nc3ccc(Cl)cc3)C2)cc1	299872375	CQMZRFCWYXFIBC-HNNXBMFYSA-N	311.812	5.740	30	1	DKEF	aggregator
CCCCCCCC=CCC=CCC=CCCCCC(=O)O	2356330624	NBMLMSKCRDAYOE-UHFFFAOYSA-N	306.490	6.441	30	1	DKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@@]21C	2356801375	QODASVXZVOOUSU-RDBYQEMSSA-N	314.513	5.766	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1c1c(O)cc(CCCCC)cc1O	27644470	CODIXLGYYWMJFS-BPQIPLTHSA-N	316.485	5.926	30	1	DKEF	
CCCCCCCCCCCCCCCCC[C@H](O)C(=O)O	85883533	PYNCEZHRMYECCB-SFHVURJKSA-N	314.510	5.693	30	1	DKEF	in-vitro
CCCCCCCCCCCCc1cnc2cccc3c2c1CC3	587212606	BZZICUKNGKCFKH-UHFFFAOYSA-N	323.524	6.797	30	1	DKEF	
CCCCCCC[C@@H](CCCC)SCC(=O)C(F)(F)F	103187190	GHZVVTDTDVBFPI-CYBMUJFWSA-N	312.441	5.770	30	1	DKEF	
CCCCCCCCCCCCCCCCCCC(C)(C)C	139862520	BQBHTFZQZKOEFE-UHFFFAOYSA-N	310.610	8.684	30	1	DKEF	
C=C1C=C2C=C[C@@H]3[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1	261494693	YUDUQGLCBDGGNA-AJIIZAQNSA-N	310.525	6.554	30	1	DKEF	world
CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3F)c(C#N)c2c1	587643390	TYMOXVNTKYAWCZ-NSHDSACASA-N	310.347	5.498	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)OC	2356516085	KWNYELAPSDKCGK-LFERKSGWSA-N	318.501	5.541	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)CCC=C(C)CO	2356645805	FXCMHFSMYIMLRR-FQEVSTJZSA-N	306.490	5.095	30	1	DKEF	
CC[C@H]1O[C@H]1CC=CCC=CCCCCCCCCCC(=O)O	2356672751	WKQIFAMQDFHXAL-MOPGFXCFSA-N	322.489	5.652	30	1	DKEF	
C=CCc1cc(Cl)c(O)c(-c2ccc(OC)c(CC=C)c2)c1	84618483	UTWPSFQPDBRLNE-UHFFFAOYSA-N	314.812	5.178	30	1	DKEF	
O=C1/C(=C(O)/C=C/c2ccccc2)CCC/C1=C\c1ccccc1	101125885	RETKILLISVBZCR-KCWGJXEGSA-N	316.400	5.349	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261075974	AXSZNOPJKXHJAB-DYKSVSQRSA-N	300.486	5.112	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2c1	587644093	ZRCMUHHQKYBIRH-LBPRGKRZSA-N	319.364	5.128	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c([C@H](C)C#N)c2c1	587644246	RJUNBOZBGCLKAV-UONOGXRCSA-N	303.409	5.370	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@H]12	2356760971	WFSJUNZXGBJBSF-QRVBRYPASA-N	302.458	5.372	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C=C[C@H](C)C(=O)OCC	2356779458	RZZYWMRESINMNS-WCUWYRCVSA-N	318.501	5.541	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1Cc1cc(O)ccc1O	1574904	CPXDKDFWEZFRKT-DSKINZAPSA-N	314.469	5.439	30	1	DKEF	biogenic
C#CCSC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29317082	VLVJSHKHRBLBLN-ODPYKUDVSA-N	322.514	5.003	30	1	DKEF	
C=C/C(C)=C/C=C/[C@@](C)(O)CC/C=C(\C)CC(=O)C=C(C)C	144714002	WUHOVSGGPXLETP-HBWUDTEPSA-N	302.458	5.078	30	1	DKEF	
C[C@@H]1CCC/C1=N\Nc1nc(-c2ccc3ccccc3c2)cs1	169330818	QILSNBSSWCAXAA-AJMWVYNUSA-N	321.449	5.551	30	1	DKEF	
CCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527781	WNGRSBMWTSJOAK-INIZCTEOSA-N	300.442	5.260	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CC[C@H](C)C=CC=C(C)C(=O)C1	2356461383	FBCYNTCAJCSDGD-QOJCHSLYSA-N	302.458	5.008	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1	2356607666	ZKCPXTHCQPQXIJ-QWFCFKBJSA-N	304.474	5.295	30	1	DKEF	
C/C1=C\C=C(\C(C)(C)O)CC[C@H](C)CC(=O)/C=C(\C)CCC1	169290403	GHADJBJUJGZEFC-SMGDRNRKSA-N	304.474	5.136	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\C(=O)OC	238737987	KYTKOCVFNCZSSC-ZRMNQJHBSA-N	318.501	5.685	30	1	DKEF	
CCOc1ccccc1C(=O)/C=C/c1ccc2sccc2c1	299864634	MRWZGRYNBGFMHO-VQHVLOKHSA-N	308.402	5.196	30	1	DKEF	
N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2cc(Cl)c(F)cc12	587630783	PIQIMLZVACSAPO-UHFFFAOYSA-N	324.786	5.378	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)Cc2cc(co2)CC[C@@H]2O[C@]2(C)CC1	2356491410	JXMYPXXVMMCMHX-YZGWKJHDSA-N	300.442	5.235	30	1	DKEF	
C(#Cc1c(-c2ccsc2)sc2ccccc12)c1ccsc1	61969035	OICRLZVMYWTEEW-UHFFFAOYSA-N	322.479	6.091	30	3	DKEF	
CO/N=C/[C@H](C)CCCCCCCCCCc1cccnc1	136636190	XBNYSHFQNGMOSV-WKSXIXGESA-N	304.478	5.403	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c([C@H](C)C#N)c2c1	587644247	RJUNBOZBGCLKAV-ZIAGYGMSSA-N	303.409	5.370	30	1	DKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C=O)[C@@]2(C)CC[C@H]1C3	2356711890	DZHQJYPZCULUJU-NXMWLWCLSA-N	300.486	5.545	30	1	DKEF	
Cc1ccc2ccc(-c3cc(C#N)cc(OCC(C)C)c3)cc2n1	28823082	HPDNDHJWHRZLDU-UHFFFAOYSA-N	316.404	5.117	30	1	DKEF	in-vivo
CCCCCCCCc1ccc(C2CCC(=CCO)CC2)cc1	82155878	ZTEUFCHLFDPODI-UHFFFAOYSA-N	314.513	6.166	30	1	DKEF	
CCCCCCCC/C=C\CCCC/C=C/CCCC(=O)OC	238780001	FMHNMYHFFUNJDC-CAKSBQQSSA-N	322.533	6.753	30	1	DKEF	
C=C(C)[C@@H]1CCC(=C)[C@H](Cc2occc2C)[C@@]1(C)CCC(=O)O	2356388638	MISLDQYVNNBESZ-ZWOKBUDYSA-N	316.441	5.160	30	1	DKEF	
C=C(C)[C@@H]1C=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC1=O	2356486569	XCLKNXURBGEDOT-UHMOLFJZSA-N	304.474	5.088	30	1	DKEF	
CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC1	2356604790	GRWHYYURDARQCI-TWOQFEAHSA-N	302.458	5.034	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@@H](CO)CC[C@]42C=CC(C)=C3C1	2356776052	CTGJWQINKHLSJJ-QTTNWMCISA-N	310.481	5.200	30	1	DKEF	
C/C1=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)[C@H](CC2=O)C1	39086544	AQTXQYBXCGBTNS-YINBKLDKSA-N	312.453	5.264	30	1	DKEF	
CCCCCCCCCCCC/C=C/c1ccc2c(c1)OCO2	85530283	BEOIDMITODJMIC-BUHFOSPRSA-N	316.485	6.740	30	1	DKEF	biogenic,in-vitro
CCCCCCC/C=C/C=C/C=C\C/C=C\CCCC(=O)O	87528774	JUGGNIDAHVQZBH-XLGBQZCCSA-N	304.474	6.217	30	1	DKEF	in-vitro
C/C1=C/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)/C=C(\C)CCC1	169290404	GHADJBJUJGZEFC-IJPIPRKPSA-N	304.474	5.136	30	1	DKEF	
CCCCCCCCCc1ccc(OCc2ccccc2)cc1	169342415	BZAMGEFANMJPFT-UHFFFAOYSA-N	310.481	6.559	30	1	DKEF	
CCCCCCCCCCCCCCCN1CCC(N)CC1	42923606	LMUVHYTUMZFBEH-UHFFFAOYSA-N	310.570	5.501	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C1C=COC1=O	2356439225	JEIWGTDOPSTLQK-QKLQHJQFSA-N	300.442	5.172	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CC	2356517099	WVIVRWKRTVVQTG-JYAXBFRTSA-N	318.501	5.685	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)CC(=O)C=C(C)C	2356656509	IUGQCWFPNKBCFB-FQEVSTJZSA-N	304.474	5.302	30	1	DKEF	
C=CCC(C)(C)c1nc2ccc(SC(F)(F)F)cc2[nH]1	587954192	HNBZBIZWHZZWPS-UHFFFAOYSA-N	300.349	5.029	30	1	DKEF	
CCCCC/C=C/C/C=C/CC#CCCCCCCC(=O)O	15149608	RALFLDFLKGCRKH-AVQMFFATSA-N	304.474	5.888	30	1	DKEF	
CCCCCCCCO/N=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C	103212506	YTWLKAPPNGELQH-FTPPKUAYSA-N	319.533	6.678	30	1	DKEF	
C=CCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1	169330791	GQHDUVSWDAFALF-STZFKDTASA-N	321.449	5.717	30	1	DKEF	
CCCCCCCCC/C=C\CCCCCCCCCCCC	169622548	XQFZZRLNHYWGSM-VZCXRCSSSA-N	322.621	8.994	30	1	DKEF	
CCCCCCCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404622	GGKNTQMBQCBFGH-INIZCTEOSA-N	317.473	5.442	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(F)cccc12	587917664	NYOJTBNHKKBWNG-UHFFFAOYSA-N	310.755	5.041	30	1	DKEF	
CC1=C(C)CC2(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)SC1	1662087	VPKRLALJBOZADQ-UHFFFAOYSA-N	318.526	5.726	30	1	DKEF	
CCCCCCCC/C=C/CCCCCCCc1ncc[nH]1	42850722	IFMXMMLMDSHQFR-MDZDMXLPSA-N	304.522	6.600	30	1	DKEF	
CCCCCCCCCCN(O)/C=C\C(=O)c1ccc(F)cc1	43888193	PXEAGODEGFZTOR-PEZBUJJGSA-N	321.436	5.354	30	1	DKEF	
CCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1	72136460	FLBSCVODOFZYJW-UHFFFAOYSA-O	319.472	5.596	30	1	DKEF	
CCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](C)C[C@@H]1C	2356497933	DIPXKPDEFBRLPH-LZLYRXPVSA-N	310.478	5.064	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC	2356580631	UKAMKZVMFOARFT-DBXWQHBBSA-N	316.485	5.461	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)O[C@@H]1CC/C(C)=C/CO	13430045	YYAIRMIMEMGTKV-FHSXEEFOSA-N	306.490	5.025	30	1	DKEF	
CC1=CCCC(C)=CCC2=CC(=O)C(=CC2=O)CC(C)=CCC1	2356549299	XRJHEOJYSXFNPW-UHFFFAOYSA-N	310.437	5.184	30	1	DKEF	
CCCCCCCC[C@H]1S[C@@H]1CCCCCCCC(=O)O	43598672	DHJUGHFMUPDPHT-IAGOWNOFSA-N	314.535	6.036	30	1	DKEF	
CCCCCCCCCCCCCCC[C@@H]1CCC[C@@H](C)N1	86051914	UZFYSJNBWVQZQB-NHCUHLMSSA-N	309.582	6.998	30	1	DKEF	
CCCCCCCCCC[C@]1(C)SC(O)=C(CCC)C1=O	101386904	NZYOXPYKIYUHBP-SFHVURJKSA-N	312.519	6.162	30	1	DKEF	
C=C[C@@]12C=C(C)CC[C@@H]1[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2	238782591	SNPQJNDRKOIUIF-APQLOABGSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCc1cc(O)cc(OC)c1O	299851688	IIILILWNMFOKAX-UHFFFAOYSA-N	308.462	5.570	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)c(F)c3)c(C#N)c2c1	587643906	YOGZWJXOBSYKML-NSHDSACASA-N	310.347	5.498	30	1	DKEF	
CCCCCCCCCCCC=CCCCC1=C[C@@H](C)OC1=O	2356501880	PYRUZNPZTYDOPI-LJQANCHMSA-N	320.517	6.506	30	1	DKEF	
CCCCCCCCCCCCCCCC=CC=CC(=O)O	2356624714	LNAVIIOBBICBIS-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCc1ccoc1	34750624	LZGGEDPKFAGFRM-WEFJBSGNSA-N	300.442	5.190	30	1	DKEF	
O=C1/C(=C/c2ccccc2)[C@@H](Nc2ccccc2)c2ccccc21	146612784	IQPWCHFVFGQKDS-MEPUESOJSA-N	311.384	5.120	30	1	DKEF	
CC(=O)C=C(O)[C@H](CC=C(C)C)CC=C(C)CCC=C(C)C	2356479642	XTHYJTPYULMWAM-LJQANCHMSA-N	304.474	6.073	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C	257395975	CJJZEVAUBPFXFN-VUBSUSDNSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCC(C)=CCc1oc(C)c(C)c(=O)c1C	2356374769	FLWMDABHQNDFLY-UHFFFAOYSA-N	304.474	5.804	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(=C)COC(=O)[C@H](C)CC)C[C@H]12	2356660038	CETXCWDHIXKQQJ-VXXKDZQQSA-N	304.474	5.295	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCCCC)cc1O	3871851	ZTGXAWYVTLUPDT-ROUUACIJSA-N	314.469	5.847	30	1	DKEF	biogenic
CC1=C(C#Cc2ccc3cc(C(=O)O)ccc3c2)C(C)(C)CCC1	27564375	CLVSDTWUASDNAN-UHFFFAOYSA-N	318.416	5.416	30	1	DKEF	
CCCCCC/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O	78562673	AWSUSADYFDCYML-KUPUPYBPSA-N	318.457	5.086	30	1	DKEF	
CCCCCCCCCCC(=O)/C=C/C=C/[C@@H](O)CCCCC	169622786	YVHOHNBOYSRAMU-LFTYGMBASA-N	322.533	6.140	30	1	DKEF	
N#Cc1c(-c2cccc(Cl)c2)[nH]c2cc(Cl)c(F)cc12	587628103	HNGWXPGFKCFWHP-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)c(F)c3)c(C#N)c2c1	587641387	IMWDRRUCXBFHCA-GFCCVEGCSA-N	306.384	5.668	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1	2356574370	XQLQPBPIBHJNGB-HBFSDRIKSA-N	302.458	5.215	30	1	DKEF	
CC(=CC=C[C@H](C)CCC[C@@H](C)C=O)CCCc1ccoc1	2356796221	MZBFNMCTZBLZJO-PKOBYXMFSA-N	302.458	5.746	30	1	DKEF	
C[C@H](C=O)[C@@H]1CC[C@@H]2/C(=C/C=C3CCCCC3)CCC[C@@]21C	26648389	SGTFAHRBCPYCAI-RBXRLRNUSA-N	300.486	5.855	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12	587024182	XVTCBCHOVHHZNX-UHFFFAOYSA-N	323.446	5.143	30	1	DKEF	
CCCCCCCCCN=c1ccn(CCCCCCC)cc1	42988651	SZVHBSKCPPYHOU-UHFFFAOYSA-N	318.549	6.110	30	1	DKEF	
CCCCCCCC/C=C\CCCCCC[C@@H](F)C(=O)O	73277980	SRASYCWJVNDWSC-DOOKAGJSSA-N	300.458	6.057	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3)c(CC#N)c2c1	587643692	WLHBVSIPHFVRBV-AWEZNQCLSA-N	318.420	5.423	30	1	DKEF	
CC[C@H](C)C=CC=CC=CC(O)=CC(=O)C(Cl)(Cl)Cl	2356431622	XOJPDOWNAJBCPS-NSHDSACASA-N	323.647	5.082	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@@H]1C=CC=CC=CCCCC(=O)O	2356494863	VFTVUGKTWCHJEC-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
Cc1c(/N=C/c2ccco2)n(Cc2ccccc2)c2ccccc12	85616559	JTONHBSNAOKVHG-HYARGMPZSA-N	314.388	5.342	30	3	DKEF	
C=CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(F)ccc12	587633802	LHMOORFFGIZOKW-UHFFFAOYSA-N	319.301	5.721	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@]2(C)O[C@H]2C1	2356626889	NPKDOBIAPZDTFU-SLHNCBLASA-N	304.474	5.184	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356748651	OEPTXZKKXAKLNP-YZGWKJHDSA-N	302.458	5.152	30	1	DKEF	
C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	28950309	NTNDJRSCZSSPDU-WLNPFYQQSA-N	312.497	5.423	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2(CN)CCC	85545038	WWFCGZKHSIEJPS-JVTHYKSUSA-N	315.545	5.550	30	1	DKEF	biogenic,in-vitro
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\C(=O)O	100781155	JFQBNOIJWROZGE-XEQKEOSXSA-N	304.474	5.596	30	1	DKEF	endogenous,in-man
N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cc(F)ccc12	587632345	AIAATTNMCNKSCH-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H](C)CCCCCC	138614371	NCYRGSHVAHIZDJ-QFIPXVFZSA-N	310.610	8.684	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c([C@@H](C)C#N)c2c1	587639864	AAJFXGXTRGYKMT-KGLIPLIRSA-N	320.411	6.115	30	1	DKEF	
CCCCCCC[C@H](C[C@H]1NCCc2ccc(O)cc21)SC	963353443	RNIGAMYKGXPIMN-IEBWSBKVSA-N	321.530	5.061	30	1	DKEF	
CC(C)=CC(=O)[C@@H]1C(C)=CCC[C@H]1/C(C)=C/C(=O)CC(C)C	144297552	IWPQJXFOWKXLSP-YUQIZHSSSA-N	302.458	5.056	30	1	DKEF	
O=N[C@@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705232	COFCVLCCRBDGOM-PWRODBHTSA-N	315.372	5.301	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O	238739453	IOAMLRWLTANBPN-CENOODMHSA-N	302.458	5.538	30	1	DKEF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)/C=C(/C)O	473108731	OJWOVWAXBGTAKM-ZKNZKFOISA-N	320.517	6.831	30	1	DKEF	
CCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279018	DLXZKLVOTTWNAN-UHFFFAOYSA-N	317.385	5.664	30	1	DKEF	
C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OC)c(O)c1	43058950	WNVBAYTUYNDNSM-RYEVTAHJSA-N	314.469	5.927	30	1	DKEF	
CCCCCCCCCCCCN[C@H](C)[C@@H](O)c1ccccc1	43649065	DHUAHPXXHWBCAQ-TZIWHRDSSA-N	319.533	5.619	30	1	DKEF	
CCCCCCCCCCC/C=C\C[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CC	138324472	QKTHTQIXAOUOKJ-ZAEWMMKISA-N	322.533	6.189	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C\CC/C(C)=C/C(=O)C[C@@]2(C)O[C@@H]2C1	169291235	UCOLQSNNKIYDRU-RWTUBGCSSA-N	302.458	5.152	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)[C@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C1	195515537	ICHOXYDNXCNWBS-IUNNKENKSA-N	314.469	5.705	30	1	DKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc1	1857643936	RKTHQPHKEPOFOP-HBKJEHTGSA-N	322.379	5.054	30	1	DKEF	
CCCCCCC=CC[C@H](CCCCCC(=O)O)CCC(C)C	2356364963	CHVMZOMFXCSFMD-HXUWFJFHSA-N	324.549	6.991	30	1	DKEF	
C=C1C=C2[C@]3(CCC[C@@H]3CO)CC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C	2356691347	GSMITNPVOWJAGL-PWWOQAQNSA-N	324.508	5.280	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@H]1C=Cc2c(O)cc(C)cc2O1	2356768699	RNFCPLIVUSQZKH-SJLPKXTDSA-N	312.453	5.638	30	1	DKEF	
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NO	26256759	DWUNPFBWVHLUMP-CGRWFSSPSA-N	319.489	5.638	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](CO)N(CC)CC	38151999	JCWUTYKPHDCCRQ-HXUWFJFHSA-N	313.570	5.780	30	1	DKEF	
CCCCCCCCc1ccc([C@H]2CC[C@H](N(C)C)CC2)cc1	101460519	HJWFFAYKJCQDFS-SZPZYZBQSA-N	315.545	6.177	30	1	DKEF	
CCCCCC[C@](C)(O)/C(=C/B1OC(C)(C)C(C)(C)O1)CCC	198937640	KXSUQOVJSKVXLA-VVLLFNJHSA-N	324.314	5.066	30	1	DKEF	
CCCCCCCCCCCCCCC/C=C\CCC(=O)O	201191714	LZBCJAXGJUWVGF-MSUUIHNZSA-N	310.522	6.889	30	1	DKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H](C)c2cc(O)c(C)cc21	2356462973	KYQQLZYPEFRXEG-IWKLRQMXSA-N	302.458	5.035	30	1	DKEF	
C=CCCCC[C@@H](C)CCCCCC#CCC[C@@H](OC)C(=O)O	14490777	QVPPXGQQEKCQFT-RTBURBONSA-N	322.489	5.203	30	1	DKEF	biogenic
C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)C1	27643365	ZDKRUBUMOILNFK-DAEMFEISSA-N	316.485	5.295	30	1	DKEF	
C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	40957292	JBCSKFKLXZHIIW-FXONDUCNSA-N	319.861	5.442	30	1	DKEF	
C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1	238746367	LDROFFAQTPADQI-KPTHYQCQSA-N	304.474	5.232	30	1	DKEF	
CCCCCCCCC/C=C\C/C=C\Cc1cc(O)cc(O)c1	238769822	USTBJEHPZUVBRL-XVTLYKPTSA-N	316.485	6.284	30	1	DKEF	
CCCOc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1	587921575	HQWIZWNBXFOIKG-UHFFFAOYSA-N	320.417	5.138	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	28539553	DLHWPYSSQZPMPN-FSVBSFQRSA-N	304.474	5.293	30	1	DKEF	
CCCCCCCCCCN1Sc2ccccc2[S@@]1=O	43911016	HIYGPBQEFCZMGK-HXUWFJFHSA-N	311.516	5.173	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	2356380873	TXAGANMAHBPFEQ-WSTZPKSXSA-N	302.458	5.215	30	1	DKEF	
CCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C	85659654	PJHDGXKZPWJTBM-LEWJYISDSA-N	310.566	7.281	30	1	DKEF	
C=CC[C@@H](Nc1ccc(Cl)cc1F)c1c(F)cccc1F	103208540	MEYOOYPMRAJJJE-OAHLLOKOSA-N	311.734	5.487	30	1	DKEF	
CCOc1ccccc1C(=O)/C=C/c1ccc2ccccc2c1	114029804	XZIOKRGSOKKELB-WYMLVPIESA-N	302.373	5.135	30	1	DKEF	
C/C1=C/C=C(\C(C)(C)O)CC[C@H](C)CC(=O)/C=C(/C)CCC1	195104060	GHADJBJUJGZEFC-AFPCPLFDSA-N	304.474	5.136	30	1	DKEF	
CCCCCC[C@@](C)(O)/C(=C/B1OC(C)(C)C(C)(C)O1)CCC	198937625	KXSUQOVJSKVXLA-CLHDZIPGSA-N	324.314	5.066	30	1	DKEF	
CCCCCCCCCCCCOc1cccc(C(N)=O)c1	44387281	FBXSRYHWFQZJSW-UHFFFAOYSA-N	305.462	5.085	30	1	DKEF	
CCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2NCC	299806387	HXCYEULQTVGPLO-AKBOATIKSA-N	319.577	6.322	30	1	DKEF	
C=C(C)[C@H]1CC=C(C)CCC=C(C(=O)O)CCC=C(C)CC1	2356643508	VEFNCYGNRHYTPX-GOSISDBHSA-N	302.458	5.827	30	1	DKEF	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)O[C@@H]1CO	14655262	DSWPRMYGLZQURA-VNTMZGSJSA-N	312.538	5.575	30	1	DKEF	biogenic
CCCCCCCn1c(CCCCCC)nc2ccccc21	73195629	CBQJJNXRAGAMLP-UHFFFAOYSA-N	300.490	6.130	30	1	DKEF	
C/C1=C/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1	135891027	LDROFFAQTPADQI-DXAXWEAWSA-N	304.474	5.232	30	1	DKEF	
N#Cc1nc(-c2cccc3ccccc23)oc1Nc1ccccc1	169345946	NNNIIGMCLSTBRT-UHFFFAOYSA-N	311.344	5.110	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	100780692	DWTRNJFPDXIFSY-KAERKCPTSA-N	316.485	5.129	30	1	DKEF	endogenous,in-man
CCCc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1	587629944	AHDLIPJFTVSUSH-UHFFFAOYSA-N	312.775	5.452	30	1	DKEF	
CCCCC1CCC(c2[nH]c3c(C(=O)O)cccc3c2C#N)CC1	587637670	FRBIRTGONBANGF-UHFFFAOYSA-N	324.424	5.202	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(O)ccc1O	34329323	FBMAHDGTCDISLJ-NMSZZDKCSA-N	314.469	5.439	30	1	DKEF	biogenic
CC1=C(/C=C/C(=O)/C=C/C=C/c2ccccc2)C(C)(C)CCC1	95571839	AWEYRAWDRZGGTC-JMYNOJCWSA-N	306.449	5.908	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(OC)C1	238761250	IPVVSPGAXNJMHH-GZSKETOLSA-N	304.518	5.990	30	1	DKEF	
CCCCCCC=CCC=CCC=CCC=CCCCC(=O)O	2356436024	XUTVYIBVBKBHHN-UHFFFAOYSA-N	318.501	6.607	30	1	DKEF	
C=CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1	13740502	WPEMGBZDSSTCNO-UHFFFAOYSA-N	315.416	5.151	30	1	DKEF	
C=CNc1cccc2c1ccc1cc(C#CCCC(C)=O)ccc12	206611821	UOXGDTWTZAANHY-UHFFFAOYSA-N	313.400	5.269	30	1	DKEF	
N#Cc1ccc(-c2ccc(-c3ccc(Cl)cc3)s2)cc1F	1772602422	FCCKAGFOFZBYBW-UHFFFAOYSA-N	313.784	5.746	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2CC1	2356508430	XBVDJMSSGLJRIM-YRPNKDGESA-N	304.474	5.184	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@@]2(C)[C@H]1CC(=O)O	2356652828	RIZUAODWKFVFDS-ZSXPUABSSA-N	316.485	5.762	30	1	DKEF	
Cc1cc(Cl)ccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1	36389320	JXEONRBLDYXJSB-CQSZACIVSA-N	314.787	5.318	30	3	DKEF	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	14656554	MXYATHGRPJZBNA-CVYSASLGSA-N	302.458	5.206	30	1	DKEF	endogenous,in-man
C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3	101162227	NIKHGUQULKYIGE-BRMIGGSTSA-N	302.458	5.040	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1N=C	238778962	WETBKIXRDMGMHL-CGRMTHRGSA-N	306.453	5.499	30	1	DKEF	
CCCCCC=CC[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O	2356603545	KRSYJESLBARMQB-ROUUACIJSA-N	318.457	5.086	30	1	DKEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12O[C@@]2(C)c1ccoc1	2356648738	OJZDXKDSLODBDN-BTHPGYMESA-N	300.442	5.446	30	1	DKEF	
C=CCCC[C@H]1O[C@@H]1C/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CC	238757994	ZOVXNMVFZTXOOJ-WBACNFBXSA-N	316.485	5.517	30	1	DKEF	
CCCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587404820	ZTVHUXBCYIKPOB-LJQANCHMSA-N	303.446	5.052	30	1	DKEF	
C=CCc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12	587969653	UMZUQPLDRFUZEO-CCEZHUSRSA-N	310.400	5.615	30	1	DKEF	
C=C(CCCCCCC(=O)OC)C(=O)CCCCCCCC	238745933	FFUZTHWTSOXNTJ-UHFFFAOYSA-N	310.478	5.376	30	1	DKEF	
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1CC	299830610	XGHMVRSAJWZZHL-RBUKOAKNSA-N	308.506	6.195	30	1	DKEF	
C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C[C@@H]32)CO1	2356460433	VKCJWAYEGOUDLE-HGJUEJDCSA-N	311.469	5.190	30	1	DKEF	
C=C1C(=O)O[C@H]2CC(C)=CCC=C(C)CCCC(C)=CC[C@H]12	2356480759	PIHHUFNXHPXEQX-MOPGFXCFSA-N	300.442	5.277	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C\CC[C@]2(C)O[C@@H]2C1	169354311	OGOAAKPRFPKQQC-MUSLMMLISA-N	316.485	5.542	30	1	DKEF	
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC	169622595	KUNIJGQAWCLQGU-JTBMWNAQSA-N	318.589	8.546	30	1	DKEF	
CCCCCCCCCCCC/C=C\Cc1cccc(O)c1	238735723	ILUREVWUCDSALL-YPKPFQOOSA-N	302.502	6.802	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCC1=C[C@H](C)OC1=O	238755776	NNPKCOMNQNWPNS-GDWUOILNSA-N	320.517	6.506	30	1	DKEF	
CCC(C)(C)c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1	586880034	BGTXXWJOFLJREI-UHFFFAOYSA-N	323.827	5.443	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc4ccccc4o3)c(C#N)c2c1	587643107	QXOWZPCPAVRRGK-ZDUSSCGKSA-N	314.388	5.966	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@@H](c3c([nH]c4ccccc34)C2(C)C)[C@H]1N=C	2356443649	SEYHLDBMJISGBK-JLGOVJKGSA-N	306.453	5.214	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	13403144	PCLLARKXULWKJD-NQAGYIRISA-N	306.490	5.676	30	1	DKEF	
C/C(=C(/C(=O)c1ccc(O)cc1)c1ccccc1)c1ccccc1	29409025	UMBKOVUSSJLOMU-PGMHBOJBSA-N	314.384	5.206	30	1	DKEF	
CCCCCCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1	103254860	WVWPSCPKWDYZAQ-VUVZNRFTSA-N	320.473	5.294	30	1	DKEF	
CCCCC/C=C\C/C=C/CC#CCCCCCCC(=O)O	219241947	RALFLDFLKGCRKH-IXWMQOLASA-N	304.474	5.888	30	1	DKEF	
N#Cc1c(-c2ccc3ncccc3c2)[nH]c2ccc(F)c(Cl)c12	587633040	XALDISHNQVRQFZ-UHFFFAOYSA-N	321.742	5.047	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(C#N)c2c1	587643185	ZMJKWKXYWONIAL-GFCCVEGCSA-N	308.812	5.873	30	1	DKEF	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)O[C@H]1CO	45350717	DSWPRMYGLZQURA-LWYYNNOASA-N	312.538	5.575	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2C(CCC=C(C)C)=COC(=O)[C@@H]12	2356418149	BQLDKSMIEKJTDE-OALUTQOASA-N	300.442	5.482	30	1	DKEF	
CCCCCCCCC/C=C/CCCCCCCCC(=O)O	136489206	SGKRVEFZHKULNA-ZHACJKMWSA-N	310.522	6.889	30	1	DKEF	
CC1=C[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@H]2CCC(C)=CCC1	2356446837	HACHOOOQCLDTSB-SLFFLAALSA-N	302.458	5.106	30	1	DKEF	
CCCCCCCC[C@H](CCCC=CC(=O)O)CCCCC	2356723542	MMPTZNHSCJIIAH-LJQANCHMSA-N	310.522	6.745	30	1	DKEF	
C=CCC[C@]12CCCC(=O)[C@H]1Sc1ccc3ccccc3c12	1622809	OOHNHCSMMCSWHD-WOJBJXKFSA-N	308.446	5.271	30	1	DKEF	
CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1	49780521	GBHBQLGAMKIGDE-UHFFFAOYSA-N	319.533	6.851	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3ccc(C(C)(C)CC)cc3)nc12	586880761	GYVJHPGVTNPPIQ-UHFFFAOYSA-N	304.437	5.646	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@]3(C)[C@@](C)(O)CCC[C@]3(C)[C@@]2(C)CC1	40835727	SUEJYRZPHFMIGX-AFDCHOCNSA-N	302.502	5.647	30	1	DKEF	
CC1=CCCC(C)(C)[C@H]1CCC(=O)/C=C/c1ccc(Cl)cc1	40836149	DNASNFACZSGUKI-BLRBJFNZSA-N	316.872	6.085	30	1	DKEF	
CCCCCCCCCOc1ccc2c(c1)CCc1nccn1-2	95594484	XEDCEURIUJRIQR-UHFFFAOYSA-N	312.457	5.100	30	1	DKEF	
CCCCCCCCCCC/C=C\C[C@H]1O[C@H]1C[C@@H]1O[C@@H]1CC	138969272	QKTHTQIXAOUOKJ-MILMKKDASA-N	322.533	6.189	30	1	DKEF	
CC(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N	587625247	DFGQHJZKACPRTJ-UHFFFAOYSA-N	320.236	5.201	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@H]1CC=C(C)CCC=C(C)CC1	2356539132	DJPPBEMMOBHKTP-LJQANCHMSA-N	304.474	5.605	30	1	DKEF	
CC(C)=CC(=O)[C@H]1C(C)=CCC[C@H]1C(C)=CC(=O)CC(C)C	2356639922	IWPQJXFOWKXLSP-ICSRJNTNSA-N	302.458	5.056	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H](CO)CC[C@@]42C=CC(C)=C3C1	2356776051	CTGJWQINKHLSJJ-NGVUMRSOSA-N	310.481	5.200	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1CCc1ccoc1	5567934	ZQHJXKYYELWEOK-HNJRGHQBSA-N	316.441	5.076	30	1	DKEF	
C=C1C=CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C	13402147	UVCUJKGIHXMZTR-MWRQYBNOSA-N	302.458	5.372	30	1	DKEF	
C=C(C)[C@@H]1CC=C([C@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C[C@H]23)CO1	238740950	VKCJWAYEGOUDLE-CRSSMBPESA-N	311.469	5.190	30	1	DKEF	
C#CCC1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCCCC1	586877985	ZQNRFLHYOKLOOC-UHFFFAOYSA-N	307.224	5.095	30	1	DKEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCc1ccoc1	5941678	ZQHJXKYYELWEOK-BWPNAZKDSA-N	316.441	5.076	30	1	DKEF	
CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(-c3ccccc3)cc1)=CC2=O	96931798	BHSQUOPRYOKNFN-CYYRHQSGSA-N	314.428	5.538	30	1	DKEF	
CCCCC/C=C/CCCCC[C@H](C)CCCCCCCC	169622534	CFLRHPQYBXOMBU-CHHLAKQQSA-N	308.594	8.460	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)cc(Cl)cc1C	587899708	BZPVNUZJNTZAMQ-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
C=C1CC[C@@H]2[C@]3(C)C[C@@H]3CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC	2356559544	KAVIMIJQPMSPSK-ARXXEPJESA-N	316.485	5.295	30	1	DKEF	
CC1=CC=C(C(C)(C)O)CC[C@]2(C)O[C@H]2CCC(C)=CCC1	2356792710	KBVHBTUQNQIBFR-ICSRJNTNSA-N	304.474	5.088	30	1	DKEF	
CC(=CC=C[C@H](C)CCC[C@H](C)C=O)CCCc1ccoc1	2356796218	MZBFNMCTZBLZJO-HKUYNNGSSA-N	302.458	5.746	30	1	DKEF	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1	31623229	BGCXKCIPDDNDEV-HSROGRKHSA-N	316.485	5.295	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)C(=O)OC	2356643791	GFOMPUPZLBFYDF-MTMXWMHZSA-N	306.490	5.375	30	1	DKEF	
CCCCCCCCCCC(=O)/C=C/C=C/[C@H](O)CCCCC	169622785	YVHOHNBOYSRAMU-PZESPESWSA-N	322.533	6.140	30	1	DKEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@H](C(C)(C)O)CC/C(C)=C/CC1	165698192	KQSBJTJPCDQOJR-QBNUSVAASA-N	306.490	5.168	30	1	DKEF	
C=CCc1cccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12	587084706	GXTUCEUOUFOZML-UHFFFAOYSA-N	319.795	5.160	30	1	DKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)[C@H]1C[C@@H](CC#N)C1(C)C	963228596	MAABBYTZEBYLFP-UPSSIMKTSA-N	324.512	5.134	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1	2356366074	YZZFMFPDIOPBSH-NQIIRXRSSA-N	313.529	5.795	30	1	DKEF	
CCCCCCCCC=CCCCCCCCCCCC(=O)O	2356567486	VXCUECWODRDENC-UHFFFAOYSA-N	324.549	7.279	30	1	DKEF	
C=CCC=CCC=CCCCCCCC=CCCCC(=O)O	2356791400	GQFGEDPYHNAYRX-UHFFFAOYSA-N	304.474	6.217	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1C	2356866611	WGMYJYRWFHBJJZ-AABGKKOBSA-N	321.549	5.739	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C	34442651	JEGUVXRNDRXUDN-CUDHKJQZSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
CCCCCCCCCCCCn1cc[n+](C2CCCC2)c1	72112449	POMGPFFTMLVUGH-UHFFFAOYSA-N	305.530	5.812	30	1	DKEF	
CC1=CCC[C@H]2[C@@]1(C=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1	85669336	QQTSQFMJCKXWMY-GEALJGNFSA-N	300.442	5.190	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1CCOC1=O	2356412893	GFLZVIUGJVSYJX-SQGPQFPESA-N	302.458	5.049	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@@H]1CC=CCC=CCCCC(=O)O	2356506181	DXOYQVHGIODESM-RBUKOAKNSA-N	320.473	5.428	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)OC	2356548907	JHSRBCGXRJIQOD-KOUHRCEDSA-N	316.485	5.461	30	1	DKEF	
C=C(C)C1=C2CC(C)=CCCC(C)=CCC[C@@](C)(O2)[C@H](O)C1	2356557987	IRCRXYQGZNICPX-WOJBJXKFSA-N	302.458	5.213	30	1	DKEF	
CCCCCCCC(C)=CCCC(C)=CCCc1ccoc1	2356660304	DIRMOUDQVQZPRZ-UHFFFAOYSA-N	302.502	7.246	30	1	DKEF	
CCCCCCCCCCCCCCC[C@H](C)C1=NCCN1	38142111	PMMGAGVYCSUSTD-IBGZPJMESA-N	308.554	6.106	30	1	DKEF	
CCCCCCCCCCCCCC(=O)CC(=O)SC	56871198	NRBZPCIVYUYCQT-UHFFFAOYSA-N	300.508	5.536	30	1	DKEF	
CCCCCCCCCCCCCC(=O)CC(=O)CCCC	85663646	CJHBQGYRPYRMEB-UHFFFAOYSA-N	310.522	6.406	30	1	DKEF	endogenous,in-man
C=CCCCCCCC/C=C\C/C=C/Cc1cc(O)cc(O)c1	238736891	LCWPYPGTXXGARZ-SEGPTZFDSA-N	314.469	6.060	30	1	DKEF	
CCCCCCCCCCCCCC[N+]12CCC(CC1)[C@H](O)C2	1857573265	AFPIASYJEIENNA-ATKRNPRHSA-N	324.573	5.289	30	1	DKEF	
CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	2356340555	SBHCLVQMTBWHCD-UHFFFAOYSA-N	302.458	5.993	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCCC=CCCCCCC	2356658123	HEXQBSKJVUFXNG-JOCHJYFZSA-N	318.545	6.574	30	1	DKEF	
C=CCc1cccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087987	QOJDEZNJUJJRIA-UHFFFAOYSA-N	307.784	5.093	30	1	DKEF	
C=CCc1ccc(O)c(OC[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1	2356358568	RMVJYRGKELBJEN-RYQLBKOJSA-N	302.458	5.208	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CCC=C(C(=O)O)CC[C@H]12	2356760970	WFSJUNZXGBJBSF-GUDVDZBRSA-N	302.458	5.372	30	1	DKEF	
C(#Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	587953913	WWQBAIYALDYFMB-UHFFFAOYSA-N	318.379	5.269	30	1	DKEF	
CCCCCCC=CC[C@@H](CCCCCC(=O)O)CCC(C)C	2356364962	CHVMZOMFXCSFMD-FQEVSTJZSA-N	324.549	6.991	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@@H]13)[C@@]2(CN)CCC	2356638251	WWFCGZKHSIEJPS-BGJURXJTSA-N	315.545	5.550	30	1	DKEF	
C=CCc1ccc(O)c(-c2ccc(OCCC)c(CC=C)c2)c1	70463312	IBRWNXHLIWERAS-UHFFFAOYSA-N	308.421	5.305	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC	2356458946	WYJKGKPQXWDIQP-YXYSEUPNSA-N	316.485	5.461	30	1	DKEF	
C[C@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1	102969699	UEYYHMGQSHKMPJ-CHZSYVQHSA-N	324.370	5.431	30	1	DKEF	
C=C1CC[C@H]([C@H](C)COC(=O)c2ccccc2)[C@H]2C=C(C)CC[C@H]12	238762920	FNKDWYBLURKAMD-WLRLJWMZSA-N	324.464	5.418	30	1	DKEF	
C(=N/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccc[nH]1	1660740	KUIHLTNGULKXLU-UDWIEESQSA-N	303.390	5.042	30	1	DKEF	
N#Cc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1	1772581377	PGAQIBWBXCUPSR-UHFFFAOYSA-N	306.368	5.440	30	1	DKEF	
CCC=CCC=CCC=CC[C@@H]1O[C@@H]1CC=CCCCC(=O)O	2356709318	YKIOHMXLFWMWKD-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	14656677	TVHDZSRRHQKNEZ-IHXHSXLNSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCc1ccc(CCN2CCC(F)CC2)cc1	103275322	CVKZKBYVIMEKAB-UHFFFAOYSA-N	319.508	5.566	30	1	DKEF	
C=C1CC[C@H]([C@H](C)COC(=O)c2ccccc2)[C@H]2C=C(C)CC[C@@H]12	2356422097	FNKDWYBLURKAMD-PMXSJFBMSA-N	324.464	5.418	30	1	DKEF	
CCCCCCCCCCCCCCc1ccc(O)c(O)c1O	64447006	MDCTXWNNDLXVLU-UHFFFAOYSA-N	322.489	6.047	30	1	DKEF	
C=C1C=C(C)[C@]2(C)CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)O)[C@H]2C1	103210625	CJKAHSCDKVWBCT-YKUPVVTHSA-N	316.485	5.762	30	1	DKEF	
COC(C)(C)/C1=C/C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(/C)CC1	169354323	IVESFYBFQSGMDH-DNNRVXSTSA-N	318.501	5.742	30	1	DKEF	
CCOc1cccc(C(=O)/C=C/c2csc3ccccc23)c1	299868972	SWUNUFQVAAOKNG-ZHACJKMWSA-N	308.402	5.196	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1	2356615030	RZTZCYIQYLIOJI-UJKGCTCZSA-N	322.489	5.003	30	1	DKEF	
O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc(Cl)cc2)C1	36388395	RLWVPABZDPUCMI-CQSZACIVSA-N	317.215	5.524	30	3	DKEF	
CCCCCCCCC/C=C/CCCc1ccc(O)c(O)c1	44361162	JUSVGHZRAMJHHC-ZHACJKMWSA-N	304.474	6.117	30	1	DKEF	
CCCCCCCCCC(=O)OCC[C@H](C)CCCC(C)C	169622389	AYTFDXGLOXHJIA-LJQANCHMSA-N	312.538	6.523	30	1	DKEF	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@](C)(CC=O)CC[C@@H]12	238775342	CWHLCNVHWBLZRV-ZRSLWSEBSA-N	306.490	5.146	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@H]2CC/C(C)=C/c2occ(C)c2CC1	238776939	QMQFHRCINLPALK-KCCAZCGWSA-N	300.442	5.602	30	1	DKEF	
CCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404673	GUJNEJSQODGWNO-OAHLLOKOSA-N	303.446	5.052	30	1	DKEF	
Cc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1	653897397	AYNQKYUYBXZENP-SSDVNMTOSA-N	319.433	5.039	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(ccn2C(C)C)c1	587908847	JPTKAKQIEGLOQD-UHFFFAOYSA-N	323.823	5.284	30	1	DKEF	
CCC(F)(F)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587912587	LDTDCKBGHIHEGQ-UHFFFAOYSA-N	320.766	5.250	30	1	DKEF	
CCCCCCC[C@]1(CCC)NCCc2cccc(Cl)c21	963392234	ZDPLCSDCXZJJJN-IBGZPJMESA-N	307.909	5.842	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C=C[C@H](C)C(=O)OC	2356553012	KPDWNCQHEZMFCK-MBKANNOKSA-N	304.474	5.151	30	1	DKEF	
N#Cc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1	40430068	LVDYKSOHCUGWHR-UHFFFAOYSA-N	320.395	5.364	30	1	DKEF	
C=CCc1cccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12	587131924	XDRNPXCIBYGNCC-UHFFFAOYSA-N	324.374	5.173	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1c(F)ccc(C)c1Cl	587915301	OEFNKCIPWASEBA-UHFFFAOYSA-N	323.194	5.044	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)C[C@H](O)C=C(C)C	2356441634	ZMPILQRIUBZDLT-UXHICEINSA-N	306.490	5.094	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@@H]([C@@]2(C)CO2)CCC(C)=CCC1	2356841820	MIEWOGXTDVXGTN-ZGXWSNOMSA-N	304.474	5.186	30	1	DKEF	
Cc1cc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc2c1	26674050	GFTADIOQPIOJIE-UXBLZVDNSA-N	305.465	5.186	30	1	DKEF	
Cc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(C)c1Cl	96924163	RFPVTAIWHKPYRK-VMPITWQZSA-N	321.203	5.212	30	1	DKEF	
CCCCCCCC=CCCCCCCCCCCC(=O)OC	2356312463	ASDWZPFNRWEQPR-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
CCCCCCCCC=CCCCCCc1cc(O)cc(O)c1	2356443336	ILJXFGOEICZEIB-UHFFFAOYSA-N	318.501	6.508	30	1	DKEF	
CCC=CCC=CC[C@@H]1O[C@H]1CCCCCCCCCCC	2356604829	HQCGSJRACGWHOF-SFTDATJTSA-N	306.534	6.977	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCC(=O)O	43910140	NRXVUSOALZTQAG-FCVDOJIQSA-N	324.505	5.876	30	1	DKEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13CC[C@@]4(CO4)[C@H](CC[C@H]12)C3	238767711	QXZOAPKNUPCJHX-VRNFHHEUSA-N	302.502	5.578	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC=C(C)CCC=C(C(=O)O)CC[C@@H]12	2356463933	RSEPFMSDFDKJDO-BJLQDIEVSA-N	302.458	5.516	30	1	DKEF	
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NO	40639622	TUOPJYNQVZOCIM-QNEBEIHSSA-N	321.505	5.862	30	1	DKEF	
CC#Cc1ccc(-c2ccc(C(=O)C3CCCCC3)s2)s1	85592368	RAZVTRJOCNCYHB-UHFFFAOYSA-N	314.475	5.611	30	1	DKEF	biogenic,in-vitro
O=C1C(Cl)=C(CCCC2CCCCC2)C(=O)c2ccccc21	6582953	FOIBGOAKCXUQPC-UHFFFAOYSA-N	316.828	5.309	30	1	DKEF	
N#Cc1ccc(-c2csc(-c3cccc4ccccc34)n2)cc1	320475156	IBLSVXSNFAMBQW-UHFFFAOYSA-N	312.397	5.502	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(C)=O	2356575709	YBLIDJPVHJRRHG-CGXNFDGLSA-N	300.486	5.877	30	1	DKEF	
CCSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1	40893332	BEAKSVZSFNBSKW-UHFFFAOYSA-N	323.339	5.481	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCc1occc1C	2356430677	YTSBWLCUDVAIPZ-QFUCXCTJSA-N	300.486	6.319	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1	5132457	OQGXDKRHMBRZCS-FLNKEUCVSA-N	302.458	5.106	30	1	DKEF	
C=C[C@@](C)(/C=C/c1ccc(O)c([N+](=O)[O-])c1)CCC=C(C)C	29061908	UTULJPIKXHBBCG-NCUBBLFSSA-N	301.386	5.252	30	1	DKEF	
CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCC(=O)O	43910136	NRXVUSOALZTQAG-IXAFFOJKSA-N	324.505	5.876	30	1	DKEF	
Cc1ccc(C(=O)O/N=C2/CCCC/C2=C\c2ccccc2)cc1	17971291	BUEMQTMFALJQGZ-ISQRORMUSA-N	319.404	5.165	30	1	DKEF	
CCCCCCCC[C@@H]1C[C@@H]1C/C=C\CCCCCCC(=O)O	43910564	GEPJMQFOHDPLSC-JHRJRCTKSA-N	322.533	6.745	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@@H](C)C=CC=C(C)C(=O)C1	2356461384	FBCYNTCAJCSDGD-RKOGWWSCSA-N	302.458	5.008	30	1	DKEF	
C#CC#CC(=O)CCCCCCCCCC=CCCCCCC	2356553908	HPKFZCZHFHUKGU-UHFFFAOYSA-N	314.513	6.230	30	1	DKEF	
CCCCCCCCCCOc1ccc(-n2ccnc2)cc1	103187603	YTGBBLNZSYFNCV-UHFFFAOYSA-N	300.446	5.392	30	1	DKEF	
CCCCCCCN(CC)CCCCCc1ccc(Cl)cc1	103242426	VTGKTNLOQSITFF-UHFFFAOYSA-N	323.952	6.345	30	1	DKEF	
CCC=CCC=CC[C@H]1O[C@H]1CCCCCCCCCCCC	2356702709	QAYATLHQEDIKLZ-YADHBBJMSA-N	320.561	7.367	30	1	DKEF	
C=C[C@](C)(O)/C=C/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C	14505695	CMEOBUBWMVWVIM-GADYQEPMSA-N	302.458	5.078	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@H]1CCCC/C=C\CCCC(=O)O	43888665	JWVGYSIFIOWREI-MXWSQZMOSA-N	324.505	5.876	30	1	DKEF	
Cc1ccc(C(/C=C/c2ccc(Cl)c(Cl)c2)=N/O)cc1	84587216	UZRDAKVKRANJOY-UKFLXVOXSA-N	306.192	5.194	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C)cccc12	587910342	WJQKWPAAIQWRHU-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
CC(C)[C@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1	13439605	JSNIBELMASXADL-IBGZPJMESA-N	324.399	5.024	30	1	DKEF	
COc1ccccc1C=C(C(=O)c1ccccc1)c1ccccc1	1857623375	XFMKEYJVZOYKKQ-UHFFFAOYSA-N	314.384	5.119	30	1	DKEF	
CCCCCCCCCCCCCC=CC1=N[C@@H]1C(=O)OC	2356416459	UOLCWKPNWDZCIP-SFHVURJKSA-N	307.478	5.240	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3C[C@]32C)[C@H]1CCC(C)=CC(=O)OC	2356559546	KAVIMIJQPMSPSK-OAGDOXAWSA-N	316.485	5.295	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CCc1ccoc1	141024721	BMPWQOYACRQNQJ-ZRNYENFQSA-N	300.442	5.190	30	1	DKEF	
CCCCCCCCCCCCC/C=C/C(=O)NCC(C)C	198752492	BEYAPDNDPYAWHT-WUKNDPDISA-N	309.538	6.016	30	1	DKEF	
Cc1cc2oc1/C=C(/C(C)C)CC[C@]1(C)O[C@H]1CC[C@H](C)C2	238758144	CAYPXRVDKAIIKY-SSCWMJKZSA-N	302.458	5.538	30	1	DKEF	
C=CC[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526038	PWNAKGBRDNBIAV-HRAATJIYSA-N	310.437	5.036	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@@H]2CC=CC(C)C	2356312620	IQXNZCGTOXFATA-IPMKNSEASA-N	302.458	5.071	30	1	DKEF	
CCCCCCCCCCC/C=C\CCCCCCC(N)=O	44181577	CYZZSCLENUOULU-SEYXRHQNSA-N	309.538	6.289	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)O	238759383	NALGVVPRJHXHNM-MCNSXXNHSA-N	306.490	5.676	30	1	DKEF	
C=C1CC[C@@H]2Oc3ccc(O)cc3C[C@@]3(C)[C@H]2[C@@]1(C)CC[C@H]3C	2356794324	HVXAKNMHXDAITP-DNFQIOANSA-N	312.453	5.104	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)OC	2356512505	VUMAULZSHISJFX-WCUWYRCVSA-N	320.517	5.765	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(C)=CC	2356517101	WVIVRWKRTVVQTG-YXYSEUPNSA-N	318.501	5.685	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc(F)c(Cl)c3)[nH]c12	587624924	WXXSEKDXGQWXFY-UHFFFAOYSA-N	319.166	5.461	30	1	DKEF	
CCC(C#N)(CC)c1ccc(-c2cccc3ccccc23)c(F)c1	71316607	AMPKCSSEXBYNGL-UHFFFAOYSA-N	317.407	6.227	30	1	DKEF	
CCCCC[C@H]1CC=C(C#Cc2cc(Cl)ccc2OC)CC1	587912776	YHIONRLCIOUGKE-INIZCTEOSA-N	316.872	6.007	30	1	DKEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O	1857752482	KVLNCELNGBMHDX-FCWZHQICSA-N	316.441	5.172	30	1	DKEF	
CCCCCCCC(C)=C[C@@H](CC=CCCC(=O)OC)OC	2356516122	MCGZBWQJEOOXGB-GOSISDBHSA-N	310.478	5.208	30	1	DKEF	
CC(=O)/C(C)=C/C=C/C=C/C=C/C(C)=C/C1=C(C)C(=O)[C@H](C)C1	15212797	AFQJAHRYMBYSMO-DMGGBYGVSA-N	310.437	5.062	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCOS(=O)(=O)O	49774954	BSKALNOLPVKFND-KTKRTIGZSA-N	320.495	5.063	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1	85550221	OVWBANAWDJXNHJ-KNQAVFIVSA-N	313.529	5.938	30	1	DKEF	biogenic,in-vitro
CC/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCCCCCCCCC	85772060	JZOOOEAWXPHPCD-LIDFVZESSA-N	306.534	6.977	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)OC	2356570198	AOKUBKCGRXTZDV-NWUWZPLHSA-N	320.517	5.765	30	1	DKEF	
C=CCCCCCCCCc1ccc2c(ccc3ccccc32)c1	85947846	QCSSPUSNCHKEOS-UHFFFAOYSA-N	316.488	7.452	30	1	DKEF	
C=CCOc1ccc(CC=C)cc1-c1cc(CC=C)ccc1O	205254437	BXPFRYSBTCXGHG-UHFFFAOYSA-N	306.405	5.081	30	1	DKEF	
Cc1cccc(-c2ccccc2)c1-c1nc2cccc(C#N)c2[nH]1	586878575	KEDCOOWUJIEWFI-UHFFFAOYSA-N	309.372	5.077	30	1	DKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H]3CCC(C)=CCCC(C)=CC[C@H]12	2356396977	BUTOTXUVGUJQQA-XCJLJZCSSA-N	314.469	5.357	30	1	DKEF	
CCCCCCCCNC(=O)/C=C/C[C@@H](C)CCC=C(C)C	44405758	HQRHYKPTSVGPJL-BAILOTOSSA-N	307.522	5.792	30	1	DKEF	
C=C(C)[C@H]1CC2=C(C)C=C[C@@]34C[C@H](CO)C[C@@H]3CC[C@H](C1)[C@]24C	85550177	SURHFRPYKHBCAN-SFGIZBKVSA-N	312.497	5.280	30	1	DKEF	biogenic,in-vitro
C=C1CC/C=C(\C)CC[C@@H]2/C(=C\CC=C(C)C)C(=O)OC[C@@H]12	140252601	SQJLXMDBYVXCEL-MIBRFWFNSA-N	300.442	5.135	30	1	DKEF	
CC/C=C\C/C=C\C[C@H]1O[C@@H]1CCCCCCCCCCCC	238769903	QAYATLHQEDIKLZ-ICNJOTRRSA-N	320.561	7.367	30	1	DKEF	
CC(C)(c1ccccc1)c1nc(-c2ccc(C#N)cc2)cs1	316899249	SBXLVOMGWGIQGF-UHFFFAOYSA-N	304.418	5.008	30	1	DKEF	
CCCCCCCCCCC=CC[C@@H](C)CCC(=O)OCC	2356420564	GAKNGWPTDNFVMV-LJQANCHMSA-N	310.522	6.443	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(C)=O)CCC[C@]21C	2356674212	ZJPLPNZOEWUQNS-ADAARDCZSA-N	318.501	5.072	30	1	DKEF	
CC(C)=CCC/C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O	31970356	PTWSIIUEOFZCHW-QINSGFPZSA-N	308.421	5.465	30	3	DKEF	in-vitro
C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1	40973139	GBSDYRSNVCORPF-GODZOQJBSA-N	321.396	5.066	30	1	DKEF	
CCCCCCCCCSC(=S)N/N=C/c1ccccc1	43411620	CXJXTCFKQAFZAJ-OBGWFSINSA-N	322.543	5.379	30	1	DKEF	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	100780689	DWTRNJFPDXIFSY-AGMFQBESSA-N	316.485	5.129	30	1	DKEF	endogenous,in-man
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]12C	238735599	FHQUKAJSXNCFAA-VURPSTOHSA-N	316.485	5.461	30	1	DKEF	
CCCCCC/C=C\CCCCc1cc(O)cc(OC)c1O	299852038	MJDNVWFVNPSPLB-HJWRWDBZSA-N	306.446	5.346	30	1	DKEF	
CCCc1ccc(-c2[nH]c3ccc([C@H](C)CC)cc3c2C#N)cc1	587642780	QEGDEWAKLCRNEE-OAHLLOKOSA-N	316.448	6.173	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](C[C@@H]2[C@@]1(C)CCC(=O)O)[C@H]3C	2356329741	LFHNVCJBDKDGOF-WWXORVBASA-N	304.474	5.142	30	1	DKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O	2356483439	KOGQVZPWHUCOTQ-HGJKNBTDSA-N	302.458	5.228	30	1	DKEF	
C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2[C@H](C)CC=C(C)[C@@]2(C)CC[C@H]1C	2356545463	TWDBGNMKSCXCJO-ONJCETCRSA-N	304.518	5.748	30	1	DKEF	
CC(=O)/C=C(\O)[C@H](CC=C(C)C)C/C=C(\C)CCC=C(C)C	13378375	XTHYJTPYULMWAM-PPMPVCQYSA-N	304.474	6.073	30	1	DKEF	
C=C(CCCCCC)C(=O)Nc1cc(Cl)cc(Cl)c1	29466682	RFYAPLWRYBJMSY-UHFFFAOYSA-N	300.229	5.459	30	1	DKEF	
CCCCO/N=C1\CCCC2=C1CC[C@H](N(CCC)CCC)C2	27415794	RUTZPSMGMJGJHC-MKSIGINJSA-N	320.521	5.314	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1C	587913929	OOBSKIDCXIXJRW-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=CCc1ccc(OCCCC)c(-c2ccc(O)c(CC=C)c2)c1	653845057	ANELTGAQKGOARV-UHFFFAOYSA-N	322.448	5.695	30	1	DKEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1CCc1ccoc1	44690053	ZQHJXKYYELWEOK-ZULIPRJHSA-N	316.441	5.076	30	1	DKEF	biogenic,in-vitro
CC/C=C\C[C@H]1O[C@H]1C/C=C\CCCCCCCCCCC	85772065	JZOOOEAWXPHPCD-WAPFTGTESA-N	306.534	6.977	30	1	DKEF	
CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)C(=O)C1	2356467023	AAXYXPIEXPWADQ-AZUAARDMSA-N	304.474	5.136	30	1	DKEF	
CC(C)/C=C1\C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O	13681694	PTANBYHUNIXKEU-HDLVZFDGSA-N	324.464	5.010	30	1	DKEF	
C=C(/C=C/N=C(Cl)Cl)CC/C=C(\C)CCC=C(C)C	14718155	JEDZHMSZOZWHQH-CSTKDXTFSA-N	300.273	6.363	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(F)cccc12	26675497	WYAXGERQLDRTFG-FNORWQNLSA-N	309.428	5.016	30	1	DKEF	
C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1	101220331	JBCSKFKLXZHIIW-PFMFLNCGSA-N	319.861	5.442	30	1	DKEF	
CCCCCCCCCCC[C@H](O)CCCCCC(=O)O	102183302	AROVHWXXFTUQIL-KRWDZBQOSA-N	300.483	5.303	30	1	DKEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12	140141144	XDYGLOIAEQJWFP-AQHKOHGASA-N	300.442	5.277	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(C#N)c2c1	587642166	PXAFZSGQJBBTER-GFCCVEGCSA-N	308.812	5.873	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCCC(C)=CCC[C@]2(C)O[C@H]2C1	2356441340	OGOAAKPRFPKQQC-GIVPXCGWSA-N	316.485	5.542	30	1	DKEF	
C=C1CCC[C@](C)(C(=O)O)[C@H]1CCC(C)=CCCc1ccoc1	2356784203	NPBFIUPKYIBQEI-ICSRJNTNSA-N	316.441	5.386	30	1	DKEF	
CCCCO/N=C1\CCCC2=C1CC[C@@H](N(CCC)CCC)C2	27415790	RUTZPSMGMJGJHC-PNBGARPFSA-N	320.521	5.314	30	1	DKEF	
Cc1cc(O)c2c(c1)[C@H]([C@@H](C)CC[C@@H]1OC1(C)C)CC[C@H]2C	84654337	LJYQHVCKEKYCTJ-KRXQYRFLSA-N	302.458	5.275	30	1	DKEF	
CCCCCCCCCCCCCCCCCC[C@@H]1CCCO1	103292419	VABFDSCPTCTDRR-JOCHJYFZSA-N	324.593	7.817	30	1	DKEF	
CCCCCCCCCSC(=S)NNCc1ccccc1	43411609	MTXKSGMBZFVZNI-UHFFFAOYSA-N	324.559	5.050	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCC/C=C/CCCCCC	14254344	HEXQBSKJVUFXNG-SBYJNSAHSA-N	318.545	6.574	30	1	DKEF	
C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1	43015756	YAHXRAWYSGJCNV-ZRNYNZGJSA-N	300.442	5.624	30	1	DKEF	
C=CCCCCCCCC[C@H]1NCCc2cc(C)c(F)cc21	962375611	OCVSCJZKJTTWCK-HXUWFJFHSA-N	303.465	5.628	30	1	DKEF	
CCCCCCC#CCC#CCCCCCCCCC(=O)O	102182566	DTODYGKYQDXBLJ-UHFFFAOYSA-N	304.474	5.559	30	1	DKEF	
C=CCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC	139083190	OWWYHURZCFQVJK-FAWCPEDJSA-N	318.501	5.741	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1	299834272	RTCDKSYLILCCDH-OAHLLOKOSA-N	310.418	5.003	30	1	DKEF	
CO[C@@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705238	SGLHGGVEOQKJDM-BDTNDASRSA-N	316.400	5.181	30	1	DKEF	
CCCCCCC[C@@H]1C[C@H]1CCC(=O)NCCc1ccccc1	44431448	DBLLDTYDBSMYBP-WOJBJXKFSA-N	315.501	5.122	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO	165978012	FXCMHFSMYIMLRR-REBCDIPMSA-N	306.490	5.095	30	1	DKEF	
N#CCc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12	587627888	FBMFEDQVLMOPEN-UHFFFAOYSA-N	319.166	5.347	30	1	DKEF	
CCCCCCC[C@@]1(CCC)NCCc2cccc(Cl)c21	963392278	ZDPLCSDCXZJJJN-LJQANCHMSA-N	307.909	5.842	30	1	DKEF	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1c[nH]c2ccccc12	1772582306	BNLAWDCCLSBZBG-MKICQXMISA-N	307.780	5.117	30	1	DKEF	
CCCCCCCCCC=CCCCC[C@H]1CCC[C@H](C)N1	2356857810	SMWKBCJXGQHOBQ-SFTDATJTSA-N	307.566	6.774	30	1	DKEF	
c1ccc(N/N=C2\C[C@@H](c3ccccc3)Oc3ccccc32)cc1	18152639	LYCGIKKLCIAWGJ-VWXXCCROSA-N	314.388	5.027	30	1	DKEF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/C)CCC(=O)[C@H](C)CC[C@H]12	169332997	FFKOVFHESHSZPF-WDWCVIHPSA-N	302.458	5.034	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C\CCc1ccoc1	207912600	YMGPQWFLZKKFAH-IADIARBNSA-N	300.442	5.810	30	1	DKEF	
CCCCCC/C=C\CCCC(=O)CCCCCC(=O)OC	219752189	WPOCKHFWIUAZSR-HJWRWDBZSA-N	310.478	5.376	30	1	DKEF	
C=CC(C)(C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587955708	ULXFIORJEOJDRT-UHFFFAOYSA-N	319.433	5.303	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCc1occc1C	2356430675	YTSBWLCUDVAIPZ-DSKINZAPSA-N	300.486	6.319	30	1	DKEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12	238733003	XDYGLOIAEQJWFP-JHHNTUBOSA-N	300.442	5.277	30	1	DKEF	
Cc1cccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1	299832971	MMHFPQLMEUZHIC-OAHLLOKOSA-N	310.418	5.003	30	1	DKEF	
C=CCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587405055	IWGUFCLGTHSGAL-MRXNPFEDSA-N	315.457	5.218	30	1	DKEF	
CCOC(=O)c1ccccc1C#C/C=C/C1=C(C)CCCC1(C)C	27564527	LJULAJLVQKCJQT-OQLLNIDSSA-N	322.448	5.298	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)CC(=O)C[C@@H](C)CCC(=O)[C@H](C)CC1	200036248	UJGSGRUKHMYDMU-FJIDUMEYSA-N	306.490	5.360	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C	238756805	FHQUKAJSXNCFAA-UKAVVXHISA-N	316.485	5.461	30	1	DKEF	
CCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC	299840547	VJFXTFHTJGZISY-AWEZNQCLSA-N	322.445	5.066	30	1	DKEF	
C=C1CC([C@@]2(C3CCC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522148	FFIWSILCJXSWRP-QFIPXVFZSA-N	322.448	5.036	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc4c(c3)CCCC4)[nH]c12	587624825	ULMMCNGBYBSJLL-UHFFFAOYSA-N	320.823	5.547	30	1	DKEF	
CCCCCCCCCc1conc1C(=O)/C=C/c1ccco1	199241562	PRSFFAWGKVRCJI-OUKQBFOZSA-N	315.413	5.457	30	3	DKEF	
COc1ccc(/C=C/C(=O)CC[C@H]2C(C)=CCCC2(C)C)cc1	40406639	YOLUJTCIWNSDAP-OSICKASQSA-N	312.453	5.440	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	255197416	AXSZNOPJKXHJAB-CBSPIHFOSA-N	300.486	5.112	30	1	DKEF	
C=CC[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526041	PWNAKGBRDNBIAV-KKSFZXQISA-N	310.437	5.036	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCc1occc1C	2356430678	YTSBWLCUDVAIPZ-YFVAEKQCSA-N	300.486	6.319	30	1	DKEF	
CCCCCCCCC=CCCCCCC[C@@H](O)C(=O)OC	2356573067	YURWZDJEVHQYGV-GOSISDBHSA-N	312.494	5.168	30	1	DKEF	
C=C[C@](C)(CC/C=C(/C)CCC=C(C)C)c1ccc(O)c(O)c1	31457337	ZBZZDHDWRSFLAY-DGJFXRHUSA-N	314.469	6.014	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261075973	AXSZNOPJKXHJAB-BZBAJPEXSA-N	300.486	5.112	30	1	DKEF	
CCCCCCCCCCCCOCN1C=CC(=CN=O)C=C1	206401333	UNINOESOUVJYJZ-UHFFFAOYSA-N	320.477	5.875	30	1	DKEF	
CCCCCCCCCCCC/C=C/Cc1cc(O)cc(O)c1	238777872	GGRVFTCYYHDZDZ-BUHFOSPRSA-N	318.501	6.508	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OCC(C)=C2CCC(C)=CCC1	2356572572	FQSGKFWFVBTTIQ-AQNXPRMDSA-N	302.458	5.106	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccc2)cc1	587906359	BPABLRSGUHLAED-UHFFFAOYSA-N	318.803	5.415	30	1	DKEF	
CCCCCCCCCCCCCCOC(=O)CCCCC	139412870	SMMNCBBCUVMKHP-UHFFFAOYSA-N	312.538	6.811	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(\C)Cc2cc(co2)CC[C@@H]2O[C@@]2(C)CC1	155427346	JXMYPXXVMMCMHX-UAJUDQHZSA-N	300.442	5.235	30	1	DKEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2C[C@@H]([C@@]2(C)CO2)CC/C(C)=C/CC1	195479047	MIEWOGXTDVXGTN-MSRZIIFESA-N	304.474	5.186	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1	2356873857	YJMSQMBPLUQBGN-QYZOEREBSA-N	307.522	5.397	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@@H]1CCCC/C=C\CCCC(=O)O	43888671	JWVGYSIFIOWREI-DRICUUHLSA-N	324.505	5.876	30	1	DKEF	
CCCCCCCC[C@H]1C[C@H]1C/C=C\CCCCCCC(=O)O	43910576	GEPJMQFOHDPLSC-WOQOMJGYSA-N	322.533	6.745	30	1	DKEF	
CC1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)CC1	64448280	JPHCRZORRHYPFP-UHFFFAOYSA-N	321.396	5.066	30	1	DKEF	
CCCCCCCCCCc1c(O)cc(CC(C)C)oc1=O	2356323253	AJYOESHEOGGMBE-UHFFFAOYSA-N	308.462	5.227	30	1	DKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]23C)C1	2356759557	ZDKRUBUMOILNFK-FVJLHALJSA-N	316.485	5.295	30	1	DKEF	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3/N=C/c1ccc(Cl)cc1	273572	BSLNJXKWEYTXGU-OZNZCJATSA-N	322.839	5.626	30	1	DKEF	
C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1	1653303	ZBZZDHDWRSFLAY-KDHISYJLSA-N	314.469	6.014	30	1	DKEF	endogenous,in-man
C=C(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	13302800	LUWHXPJCNGBWQW-PIKOESSRSA-N	300.442	5.126	30	1	DKEF	biogenic
CCCCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1	144856818	RHIAIJKBSAWEJK-WOJBJXKFSA-N	311.554	5.797	30	1	DKEF	in-vitro
C=CCc1cccc2nc([C@H](CC)O[C@@H]3CCC[C@H](C)C3)[nH]c12	587952431	QQUVBBSIZFMMHM-LESCRADOSA-N	312.457	5.338	30	1	DKEF	
C(=N/c1ccc(-c2ccccc2)cc1)\c1cccc2ccccc12	1857755957	WNYUQNCBPBKLLH-JJIBRWJFSA-N	307.396	6.257	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(=C)COC(=O)C(C)=CC)C[C@H]12	2356380872	TXAGANMAHBPFEQ-QWFCFKBJSA-N	302.458	5.215	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC=O)CCC[C@]23C)C1	2356558029	JXPKBFUNSZASSN-SSSFQFABSA-N	316.485	5.295	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC	2356570197	AOKUBKCGRXTZDV-LNNXQNCSSA-N	320.517	5.765	30	1	DKEF	
CC(C)c1ccc(/N=C2/SCCCN2Cc2ccccc2)cc1	103948127	MVNXMPIAWGIYBA-QZQOTICOSA-N	324.493	5.437	30	1	DKEF	
CC(C)=CC(=O)[C@H]1C(C)=CCC[C@@H]1/C(C)=C\C(=O)CC(C)C	238788097	IWPQJXFOWKXLSP-MVYRMAAXSA-N	302.458	5.056	30	1	DKEF	
COc1ccc(Cl)cc1C#CCc1ccc(F)c2ccccc12	587918069	ZVLSFEXVLRFULQ-UHFFFAOYSA-N	324.782	5.235	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C[C@@H](OC(=O)c3ccccc3)[C@@H]12	2356674154	XREWXRLFVPMZBA-MHTWAQMVSA-N	324.464	5.417	30	1	DKEF	
CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)cc1	1532976	VIYNOKJCJMEDKW-YRNVUSSQSA-N	322.448	5.298	30	1	DKEF	
CCCCCCCC[C@@H]1C[C@H]1C/C=C\CCCCCCC(=O)O	43910572	GEPJMQFOHDPLSC-WFKXUCKUSA-N	322.533	6.745	30	1	DKEF	
C=CCc1ccc(OC(C)C)c(-c2ccc(O)c(CC=C)c2)c1	72116664	HQCIDURXKJARJH-UHFFFAOYSA-N	308.421	5.303	30	1	DKEF	
CCCCCC=CCC=CC=CC=C[C@H]1O[C@@H]1CCCC(=O)O	2356432219	UFPQIRYSPUYQHK-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
CCCCCCCCCCCCCC[N+](C)(C)CCN(C)C	103233694	VFLZVWQRHVVWPF-UHFFFAOYSA-N	313.594	5.326	30	1	DKEF	
CCCCCCCCCCCc1cc(OC)cc(O)c1OC	222263310	IXMXPKGDLIPGOO-UHFFFAOYSA-N	308.462	5.483	30	1	DKEF	
CCCCCCCCC=CCC=CC=C[C@@H](O)CCCC(=O)O	2356709021	LSADDRSUZRRBAN-LJQANCHMSA-N	322.489	5.412	30	1	DKEF	
O=C1/C(=C/c2ccccc2)[C@@H](c2ccccc2)Oc2ccccc21	1043762	HLGKTNUAJOFUMY-JXTFVVQCSA-N	312.368	5.087	30	1	DKEF	
C#CC#CC(=O)CCCCCCCCC/C=C\CCCCCC	85649614	HPKFZCZHFHUKGU-KHPPLWFESA-N	314.513	6.230	30	1	DKEF	
COc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1	1857626361	MDDBEOBVGULHNN-UHFFFAOYSA-N	314.384	5.119	30	1	DKEF	
COc1cc2c(cc1C(C)C)C(=O)C=C1C(C)(C)CCC[C@@]12C	13480811	UOTMTFHWVAHDHO-OAQYLSRUSA-N	312.453	5.409	30	1	DKEF	biogenic
C=CCn1c(/C=C/CCCCCCC)cc(=O)c2ccccc21	71294415	IJJPCJVANRIFNG-JLHYYAGUSA-N	309.453	5.561	30	1	DKEF	
C/C1=C/C=C(\C(C)(C)O)CC[C@H](C)CC(=O)/C=C(\C)CCC1	169290402	GHADJBJUJGZEFC-ZUELQJETSA-N	304.474	5.136	30	1	DKEF	
CCCCCC/C=C/c1ccccc1OCCN1CCCC1	169329114	GCLZQIOYXNIMOZ-KPKJPENVSA-N	301.474	5.145	30	1	DKEF	
C=CCc1cc([C@@H](CC)[C@@H](CC)c2ccc(O)cc2)ccc1O	27518661	MGJNOMRQJMKNEV-VQTJNVASSA-N	310.437	5.514	30	1	DKEF	
N#Cc1ccc(Oc2cccnc2)c(Oc2cccc(Cl)c2)c1	73297860	NHGCBSOMBSFEIW-UHFFFAOYSA-N	322.751	5.191	30	1	DKEF	
C/C1=C\CC[C@](C)(O)/C=C/[C@@H](C(C)C)CC[C@@]2(C)O[C@H]2CC1	139012769	BSKNIQVPQSFUSP-CZFNYZQRSA-N	306.490	5.024	30	1	DKEF	
CCCCCCCCCCCC/C=C\Cc1cc(O)cc(O)c1	238732930	GGRVFTCYYHDZDZ-YPKPFQOOSA-N	318.501	6.508	30	1	DKEF	
CC/C(=C/c1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(C)cc1	587967621	PBFNNLAIGKISQQ-UVTDQMKNSA-N	321.811	5.347	30	1	DKEF	
CCCCCCCCC=CCCCCCCC1=C[C@H](C)OC1=O	2356618324	NNPKCOMNQNWPNS-IBGZPJMESA-N	320.517	6.506	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)C(=O)OC	2356643792	GFOMPUPZLBFYDF-SQRAORDBSA-N	306.490	5.375	30	1	DKEF	
Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCC#N)cc1	587624117	DEYPZORRQQZPFV-UHFFFAOYSA-N	308.812	5.561	30	1	DKEF	
COc1ccc(Cl)cc1C#CC1=CC[C@@H](C(C)(C)C)CC1	587911986	AVBDUDWZRIADFY-MRXNPFEDSA-N	302.845	5.473	30	1	DKEF	
C=C(COC(=O)[C@@H](C)CC)[C@@H]1CC=C(C)CCC=C(C)CC1	2356671822	MQCIQJPOZOJOPG-HKUYNNGSSA-N	304.474	5.605	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCCC	138614489	NCYRGSHVAHIZDJ-JOCHJYFZSA-N	310.610	8.684	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@@H]1C3	238784701	SIQMYYRJLSNVEO-HPUSYDDDSA-N	302.458	5.206	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c(C)c1	299833508	PDGFQTCVMGHHLU-MRXNPFEDSA-N	324.445	5.312	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC	43408951	OGWMUXVWUHUNMI-QXMHVHEDSA-N	323.565	6.550	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@H]1C3	100229932	NIKHGUQULKYIGE-YANDEMMWSA-N	302.458	5.040	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O	169621963	CMBQZQWDEKQNGW-ATNUXVQMSA-N	308.506	6.665	30	1	DKEF	
CCCCCCC=CC=CCCCCCCCCCC(=O)OC	2356329040	QKVKDCGPQOJFNM-UHFFFAOYSA-N	322.533	6.753	30	1	DKEF	
C=C1C(=C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356430217	PSYHRAYZVNGJFI-GQKKKTSTSA-N	314.469	5.206	30	1	DKEF	
Cc1ccccc1CSC1=C(O)C[C@H](c2ccccc2)CC1=O	299824181	BDRZQICQGOUEEV-KRWDZBQOSA-N	324.445	5.145	30	1	DKEF	
CCCCCCC=CCCC=CCCC=CCCCC(=O)O	2356528765	HIUHIEJPWLVZCI-UHFFFAOYSA-N	306.490	6.441	30	1	DKEF	
CCCCCCCCCCCCCCCCCC1=NCCCC1	73223022	NWRXBHYKSSIGGL-UHFFFAOYSA-N	321.593	7.873	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)[C@H](C)C(=O)O	98207921	CTAVBSJDGRRDNY-KRWDZBQOSA-N	312.494	5.758	30	1	DKEF	in-vitro
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3/N=C/c1ccc(Cl)cc1	273574	BSLNJXKWEYTXGU-VVJWVBNBSA-N	322.839	5.626	30	1	DKEF	
CCOC(=O)[C@H](CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1	71317945	APVWIYUDZUDFCO-GOSISDBHSA-N	323.396	5.298	30	1	DKEF	
O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)c1ccc(F)cc1	82152118	AEYWERVVAPSYPT-YIXHJXPBSA-N	320.338	5.528	30	1	DKEF	
CC1=C(CC/C(C)=C/CCc2ccoc2)[C@@H](C(C)C)CC1=O	136649517	ZVHLCWDOBXXLQC-SSWSSLRGSA-N	300.442	5.500	30	1	DKEF	
CCCCCCCCCCCCC[C@@H](O)C[C@H]1CC=CC(=O)O1	473122025	INDKJCLBJSOHKB-RTBURBONSA-N	324.505	5.310	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)C(=O)OC[C@@H]12	2356501982	SQJLXMDBYVXCEL-MJGOQNOKSA-N	300.442	5.135	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](CCC/C=N/O)OC	26638563	YQRMQDXFOKIJKA-IQHKBZIFSA-N	319.489	5.827	30	1	DKEF	
CCCCCCCCC=CCCCC=CC(=O)n1cccc1	2356543319	NSUCVRFWGHUDPG-UHFFFAOYSA-N	301.474	6.162	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@H]1C[C@@]2(C)C1CCCC1	2356743239	NGXCKOILDPXDSU-FCMAGTKHSA-N	318.501	5.123	30	1	DKEF	
CCCCCCCCCCCCCCCc1cccc(O)c1N	43422653	FQANOFVUKUBBQR-UHFFFAOYSA-N	319.533	6.608	30	1	DKEF	
CCCCCc1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21	45357413	MGLIKSZSFISFMY-RTBURBONSA-N	323.480	5.902	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@@H](C)O1	2356434987	MFIFUIBJYOGPRT-YRBFXIGRSA-N	306.490	5.683	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)CC[C@H](O)C(C)(C)Cl	2356584636	MOARSUKXBXQYKA-XSYGEPLQSA-N	324.936	5.864	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O	2356648886	RYZWGMWTQHDMFP-NEYJZJCJSA-N	318.501	5.842	30	1	DKEF	
CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC	169622688	KUNIJGQAWCLQGU-LFMRXJBFSA-N	318.589	8.546	30	1	DKEF	
CCCCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402334	BPHFXSBKDHOPRX-FQEVSTJZSA-N	317.473	5.442	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C)csc12	587920615	JZTNMAKRQTXMLF-UHFFFAOYSA-N	312.821	5.272	30	1	DKEF	
CCCCCCCC(=O)Nc1cc(-c2ccccc2)ccc1O	1857604208	UMDWZAKMGCXVSI-UHFFFAOYSA-N	311.425	5.358	30	1	DKEF	
CCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1	44418468	QEVYTTGHNLVKGN-UHFFFAOYSA-N	302.439	5.626	30	1	DKEF	
CC[C@H](C)[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963197130	YIABNWONYZZDQY-HSQYWUDLSA-N	318.464	5.071	30	1	DKEF	
C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)CC1	2356574655	HUQBQHDAVDLYEP-LJQANCHMSA-N	302.458	5.827	30	1	DKEF	
C=C1C=C(CCCCCCC/C=C\CCCCCCC)C(=O)O1	85836692	LLRFLQVGEQFSIH-KTKRTIGZSA-N	318.501	6.631	30	1	DKEF	
CCCCCCCCCC[C@@H](C)[C@]1(C)SC(O)=C(C)C1=O	101033958	QJVVGKLFUOHZDC-KDOFPFPSSA-N	312.519	6.017	30	1	DKEF	
CCCCCC/C=C\CCCCOC(=O)c1ccc(O)cc1	203537258	WRTCETBKBCKSPU-FPLPWBNLSA-N	304.430	5.246	30	1	DKEF	
C=CCc1cccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12	587034196	QVPMCKXABDSPSU-LBPRGKRZSA-N	308.450	5.145	30	1	DKEF	
C#C[C@H](O)CCCCCCCCCCCC[C@@H](C)CCCC	14591172	HTNYAKWOWALLGI-SFTDATJTSA-N	308.550	6.488	30	1	DKEF	biogenic
CCCCCCCCC(C)(C)c1cc(=O)c2cc(O)ccc2o1	43397141	OZQUVIXPMGEURC-UHFFFAOYSA-N	316.441	5.527	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC	2356595505	JCJMEMDHUZYVMB-ZWKOTPCHSA-N	310.478	5.184	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@@H](/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	84641044	ICHOXYDNXCNWBS-KOUNVTMOSA-N	314.469	5.705	30	1	DKEF	
CCCCCCCCC=C=CCCCCCCCCCCCC	86001415	ZMTCSRRMZLXNGI-UHFFFAOYSA-N	320.605	8.759	30	1	DKEF	
CCCCCCCCCCCCOC(=O)/C=C/c1ccccc1	98082755	DWQJNTGUXHNSPT-ISLYRVAYSA-N	316.485	6.164	30	1	DKEF	
CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O	138274750	IDUOLJVTGNEBPF-QRWLVFNGSA-N	300.442	5.126	30	1	DKEF	
O=C1/C(=N/c2ccccc2)C=C(Nc2ccccc2)c2ccccc21	145954372	HCIHJOTZGZSMLV-DARPEHSRSA-N	324.383	5.109	30	1	DKEF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)C1	587968399	CFCWRRSVICVYDG-VXGBXAGGSA-N	301.821	5.018	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CN)CCC1CCCC1	2356356080	KWOYHZQGBGLXLM-RKIRTABUSA-N	301.518	5.160	30	1	DKEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@@](C)(CC=O)CC[C@H]21	15167537	CWHLCNVHWBLZRV-GRLGQGAKSA-N	306.490	5.146	30	1	DKEF	
Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1	49112796	FMJQFKFPYZHIDM-JFMUQQRKSA-N	316.444	5.750	30	1	DKEF	
C=CC[C@@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	103173160	KBVAZCNQJHDMMI-KRWDZBQOSA-N	308.808	5.907	30	1	DKEF	
CCCCCCCCCCN1CCC=C(c2nc(C)ns2)C1	103192432	YHDPDYGUORLMTC-UHFFFAOYSA-N	321.534	5.076	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC	2356615503	INBLAAWSUQYLMK-MJCUULBUSA-N	320.517	5.129	30	1	DKEF	
C/C(=C(\C(=O)c1ccc(O)cc1)c1ccccc1)c1ccccc1	100799707	UMBKOVUSSJLOMU-LTGZKZEYSA-N	314.384	5.206	30	1	DKEF	
C=CCc1cccc2nc(/C=C(\CC)c3ccc(C)cc3)[nH]c12	587967964	QLJBOOOPBSFWBV-JQIJEIRASA-N	302.421	5.550	30	1	DKEF	
CCCCCCC[C@]1(CCCC)NCCc2c(C)ccnc21	963073477	VGSANRKVXXHZLK-FQEVSTJZSA-N	302.506	5.282	30	1	DKEF	
CCCCCC=CC(=O)C=CCCCCCCCC(=O)OC	2356312425	ZHVZWCRCIJKFQC-UHFFFAOYSA-N	308.462	5.152	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OC	2356422212	JTSVQVYMBXVLFI-ROUUACIJSA-N	310.478	5.184	30	1	DKEF	
C[C@@H]1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1	27870855	ORBICRUQXVLSEE-CYBMUJFWSA-N	324.449	5.234	30	1	DKEF	
CCc1cccc(N/C(=N/O)c2ccccc2-c2ccccc2)c1	72186562	AGYBRNKPMPGKKG-UHFFFAOYSA-N	316.404	5.164	30	1	DKEF	
CCCCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2N	101160500	AHGVCCKGWKZDKK-HJSPTPHCSA-N	319.577	6.451	30	1	DKEF	
CC(C)=CC[C@H]1O[C@]1(C)[C@H]1CC[C@](C)(C#N)[C@H]2CCC(C)=C[C@@H]21	238753613	GHOPXAFGYLWGTH-POHNSKBLSA-N	313.485	5.413	30	1	DKEF	
C=C(C)[C@H]1CCC(=C)[C@@H](Cc2occc2C)[C@]1(C)CCC(=O)O	238735674	MISLDQYVNNBESZ-MBOZVWFJSA-N	316.441	5.160	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@H](O)[C@@H](O)CC	2356848011	PBOANROIOYPZJH-SFTDATJTSA-N	318.501	5.260	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H](C)C[C@H]1c1c(O)cc(CCCCC)cc1O	27644463	CODIXLGYYWMJFS-RYQLBKOJSA-N	316.485	5.926	30	1	DKEF	
Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)s3)C2=O)s1	29128057	WNHUOAYWZFBHMK-UTLPMFLDSA-N	300.448	5.256	30	1	DKEF	
CCCCCCCCCCCCCCOc1ccc(C)cc1	78495184	LIOPVUAMEXGVNQ-UHFFFAOYSA-N	304.518	7.075	30	1	DKEF	
N#Cc1c(Cl)c(Cl)c(Nc2ccccc2)c(C#N)c1Cl	96909236	WFNZGAPFDXFSFZ-UHFFFAOYSA-N	322.582	5.134	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCc2coc(c2)C[C@]2(C)O[C@@H]2C1	2356427484	BVIWYRNDJAVSDT-RLLQIKCJSA-N	300.442	5.235	30	1	DKEF	
C=C1C=C2[C@@]3(C)[C@@H](CC=C[C@]34[C@H]1C4(C)C)CC[C@@]21CCC[C@@H]1CO	2356691348	GSMITNPVOWJAGL-UEFPBULWSA-N	324.508	5.280	30	1	DKEF	
CCCCCCCC[C@@H](CCCC=CC(=O)O)C1CCCCC1	2356771068	OWAWUPCCFWBDBS-IBGZPJMESA-N	322.533	6.745	30	1	DKEF	
CCCCCCCCCCCCCC(=O)C[C@@H](O)CCCC	85663650	KPKHDMCPQMHIGR-IBGZPJMESA-N	312.538	6.198	30	1	DKEF	endogenous,in-man
N#Cc1c(-c2cc3ccccc3o2)[nH]c2cc(Cl)c(F)cc12	587630762	PAXXZJIYWRENJV-UHFFFAOYSA-N	310.715	5.245	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@H](c3c([nH]c4ccccc34)C2(C)C)[C@@H]1N=C	2356443647	SEYHLDBMJISGBK-BWZSVYRMSA-N	306.453	5.214	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(C)C)c1	587902014	FJRNCLIBKRTLEV-UHFFFAOYSA-N	319.231	5.525	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CC	2356517098	WVIVRWKRTVVQTG-FMWKFLBASA-N	318.501	5.685	30	1	DKEF	
C=C(C)[C@H]1CC(=O)/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1	6041934	OEPTXZKKXAKLNP-CNYVSLIUSA-N	302.458	5.152	30	1	DKEF	
O=C(CCCCCCS)Nc1ccc(-c2ccccc2)cc1	13609363	QTXIBRBGYJCFEU-UHFFFAOYSA-N	313.466	5.172	30	1	DKEF	in-vivo
Cc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1	40872391	ZDVOQQIVWWNKSG-UHFFFAOYSA-N	321.367	5.654	30	1	DKEF	in-vivo
CCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1	42851906	QVBBOYJFBDQZLT-UHFFFAOYSA-N	316.466	6.016	30	1	DKEF	
C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1	59043302	RTHZGXDDKDOBFV-PFMFLNCGSA-N	319.861	5.442	30	1	DKEF	
CCCCCCCCCCn1cc(CN(C)C)c2ccccc21	84730168	IRKTUJMQNJRUEC-UHFFFAOYSA-N	314.517	5.844	30	1	DKEF	
CC[C@@H](C)C(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29254772	USOCFWWCAGLULU-BCLJQKAOSA-N	308.506	5.726	30	1	DKEF	
C=CCC[C@@]1(c2ccccc2)c2ccccc2C[C@H](C)N1CCC	963238314	ZZEJCIKPSXGOHJ-WMZHIEFXSA-N	319.492	5.553	30	1	DKEF	
Cc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(C)cc2)cc1	137341359	MCNKCVGOXNUIPH-XQWFHAJTSA-N	304.389	5.041	30	1	DKEF	
C=C[C@@](C)(/C=C/c1ccc(-c2ccccc2)cc1)CCC=C(C)C	653719664	YQNOELVNKODTJX-HJMGBZSKSA-N	316.488	7.306	30	1	DKEF	
CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)[C@@]2(C)CCc1ccoc1	2356464883	DFYBEQDYTYLVGX-YGWPLHOASA-N	300.442	5.190	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@@H](O)[C@@H](O)C=C	2356791769	IYGJQPJDPCZHOJ-LEWJYISDSA-N	316.485	5.036	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C/C(=O)C/C=C/CCCC(=O)O	33822370	ULAXHDZCBOQYGV-XXSSMXECSA-N	318.457	5.396	30	1	DKEF	
C=CCCCCCCCCCCC/C=C\CCCCCCCC	204823028	KLQYEDATAKFWNK-ZZEZOPTASA-N	320.605	8.770	30	1	DKEF	
C=C1CC[C@H](C)[C@@](C)(C=Cc2ccoc2)CC=CC=C1C(=O)O	2356447418	RJQNVNUQHPHMIZ-OXJNMPFZSA-N	312.409	5.243	30	1	DKEF	
C=C1CC[C@@H]2C(=C)[C@H](C)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356677345	PQEUVMQCADMHBA-MYKSZAICSA-N	316.485	5.461	30	1	DKEF	
CCCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1	44387931	PSSYPVARHWYAAG-UHFFFAOYSA-N	322.445	5.297	30	1	DKEF	
C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC)[C@H](CC[C@@H]1C)[C@H]32	2356400626	DZSYHJSSKDLOCB-UJPCIWJBSA-N	301.518	5.195	30	1	DKEF	
C/C(=C\C=N\O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	45353306	PCWLLZGPLJKUCP-PDFRVTOESA-N	309.538	6.832	30	1	DKEF	
CCCCCCCCCCC(C)CCCCCCCCCC	79700711	XEMLUFXZVVNCKA-UHFFFAOYSA-N	310.610	8.684	30	1	DKEF	
C=CCCC/C=C\C/C=C\C[C@@H]1O[C@H]1C[C@H]1O[C@@H]1CCCCC	238732291	OWWYHURZCFQVJK-KBSNUYKZSA-N	318.501	5.741	30	1	DKEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)C(C(=O)OC)=CCC[C@@H]32)C1	2356525650	WWNPASKJGRKALG-KWNXSDKPSA-N	316.485	5.295	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	27639713	TVHDZSRRHQKNEZ-YANNOABASA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCC(=O)[C@@H](O)c1cccc(CCC)c1	73159799	KAAGWRNARUZKSL-FQEVSTJZSA-N	304.474	5.382	30	1	DKEF	
CCCCCCCCC/C=C\C/C=C/Cc1cc(O)cc(O)c1	238769841	USTBJEHPZUVBRL-SEGPTZFDSA-N	316.485	6.284	30	1	DKEF	
C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21	257395974	CJJZEVAUBPFXFN-RARDXLECSA-N	302.458	5.372	30	1	DKEF	
O=C(/C=C/c1ccc(F)cc1)c1coc2ccc(Cl)cc12	587277895	AMMQWEORIQAYQA-XVNBXDOJSA-N	300.716	5.121	30	1	DKEF	
C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12	587630910	SRDJCBRFQCLVCS-SECBINFHSA-N	316.738	5.394	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c3c(cccc13)CC2	587911755	PWJMIQWTLUHASG-UHFFFAOYSA-N	318.803	5.000	30	1	DKEF	
CCCCCCC[C@@H](C[C@@H]1NCCc2ccc(O)cc21)SC	963353440	RNIGAMYKGXPIMN-HKUYNNGSSA-N	321.530	5.061	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)OC	2356516087	KWNYELAPSDKCGK-NRJJLHBYSA-N	318.501	5.541	30	1	DKEF	
CCCCCCCCCC=CCCCC[C@@H]1CCC[C@H](C)N1	2356857807	SMWKBCJXGQHOBQ-LEWJYISDSA-N	307.566	6.774	30	1	DKEF	
CCCCCCC(C)(C)c1ccc(-c2cccc(C#N)c2)c(O)c1	28822131	KORIJNDQHZIIMZ-UHFFFAOYSA-N	321.464	6.179	30	1	DKEF	
C=CCc1ccc(OC(=O)CCCCCCCC)c(OC)c1	1857749627	HSBZPDLGSZPCSV-UHFFFAOYSA-N	304.430	5.080	30	1	DKEF	
Cc1cccc(-c2nc(C=CC(=O)c3ccccc3)cs2)c1	2356436742	YQXUBUGEXVFRGS-UHFFFAOYSA-N	305.402	5.015	30	1	DKEF	
CCCCCCCCCC=Cc1cc(=O)c2ccccc2n1C	2356441916	ISESIZUJJSXHKH-UHFFFAOYSA-N	311.469	5.692	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C4CCCCC4)C[C@@H]1[C@H]23	2356508280	DUMWEIODEYXWSA-KITZHRQZSA-N	314.513	5.887	30	1	DKEF	
C=CC(=C)CCC=C(C)CC[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C	2356528122	QRINGOPCSWYDCI-PMACEKPBSA-N	302.458	5.318	30	1	DKEF	
CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	85533783	YNVYKJQCWARJFA-ZKWNWVNESA-N	304.474	6.217	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc3nc(C)ccc3c2[nH]1	587956713	KYAVCDVBLYBABV-UHFFFAOYSA-N	319.452	5.326	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC[C@@H](C)C(=O)CC=C(C)C	2356379567	ZDDXFQXJFFBYPQ-UYAOXDASSA-N	306.490	5.382	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)C(=O)OC	2356643790	GFOMPUPZLBFYDF-MBKANNOKSA-N	306.490	5.375	30	1	DKEF	
C#C[C@H](O)/C=C/CCCCCCCCCC[C@H](C)CCCC	13894329	SURKFLRAAGNOJW-RODJGZOJSA-N	306.534	6.264	30	1	DKEF	
C=C[C@]1(C)CC[C@@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@@H]1N=C	238770745	WETBKIXRDMGMHL-PSMQTCRGSA-N	306.453	5.499	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	85994000	JEGUVXRNDRXUDN-KVPLUYHFSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C	238753643	YGBZFOQXPOGACY-XKSVSVDPSA-N	302.458	5.372	30	1	DKEF	
C=CC(C)(C=C)CCC=C(C)CCC[C@H](C)C(=O)CC=C(C)C	2356785607	AKNCPGNGAKIFGT-FQEVSTJZSA-N	316.529	6.823	30	1	DKEF	
CCCCCCCCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2N	101160498	AHGVCCKGWKZDKK-MICNXPBNSA-N	319.577	6.451	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(N=[N+]=[N-])c(Cl)c1	587902137	LNPNDPIEPFXRNE-UHFFFAOYSA-N	318.163	5.344	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1	13430052	XFEMAWVCSOBMBK-YLRAASNFSA-N	302.458	5.359	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@H](NC)C1	85545045	HTOIFBCDXXYTKP-FNUNUKEPSA-N	301.518	5.029	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCCCCCC(=O)CCC(=O)OC	86037934	UIUPUTHABPRTHT-UHFFFAOYSA-N	312.494	5.600	30	1	DKEF	
CCCCCCCC/C=C/c1c(C)cc(CCCOC)nc1C	221683782	NVVNWMUZZOSCFN-NTCAYCPXSA-N	317.517	6.041	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2C(=CCC=C(C)C)C(=O)OC[C@H]12	2356501983	SQJLXMDBYVXCEL-PKOBYXMFSA-N	300.442	5.135	30	1	DKEF	
CCCCCCCCCC=CCC=CCc1cccc(O)c1	2356574850	PZWFFIYAJQPBFR-UHFFFAOYSA-N	300.486	6.578	30	1	DKEF	
C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1	40973137	GBSDYRSNVCORPF-AGYNKUJHSA-N	321.396	5.066	30	1	DKEF	
C=C(c1cccc(Cl)c1)[C@H](c1ccccc1)c1ccccn1	169324681	QNZRUJUQNGWGPM-HXUWFJFHSA-N	305.808	5.580	30	1	DKEF	
C=C(c1cccc(Cl)c1)[C@@H](c1ccc(O)cc1)c1ccccn1	169324682	NHSFFEJRFMKJHD-FQEVSTJZSA-N	321.807	5.286	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)O	85993757	JFQBNOIJWROZGE-CTQRDBDASA-N	304.474	5.596	30	1	DKEF	in-man
CCCCCCCC/C=C\CCCCCCC(=O)C(F)(F)F	72107551	PUZGMLZCXMESTR-KTKRTIGZSA-N	320.439	6.765	30	1	DKEF	
CC/C=C/C/C=C\CCCC(=O)CCCCCCCCCC	169622784	UIMRPVYHIYCVPM-CZQYEKOJSA-N	306.534	7.169	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c2ccccc12	587910232	QFLHQENSMAGIPU-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1occc1CO	15167990	QNWYOOQKZQBDKS-XKGZKEIXSA-N	302.458	5.113	30	1	DKEF	
CCCCC/C=C/C/C=C/C=C/C(=O)C/C=C/CCCC(=O)O	39030560	ULAXHDZCBOQYGV-MWVQPJOYSA-N	318.457	5.396	30	1	DKEF	in-vitro
Cc1sc2c(C)c(Nc3ccc(C#N)cc3)cc(C)c2c1C	42964236	MIABJJZODOFGLS-UHFFFAOYSA-N	306.434	5.750	30	1	DKEF	
CCCCCC[C@@H](C)CC1=C(O)C(=O)c2c(C)cccc2C1=O	84688314	JXJDEAVMQQBBSW-CYBMUJFWSA-N	314.425	5.183	30	1	DKEF	
C#C/C=C\CCCCCCCCCCCC[C@H]1C[C@H]1C(=O)O	140538009	QBBNHKUKSQCQFE-RAEMOODJSA-N	304.474	5.578	30	1	DKEF	
O=C1/C(=C/c2cccc(-c3ccc(F)cc3)c2)Oc2ccccc21	169334630	YZPDYCZMWOSZHW-MOSHPQCFSA-N	316.331	5.109	30	1	DKEF	
Cc1cc(C)cc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1	299835918	ZULKJUOSRXLLCI-INIZCTEOSA-N	324.445	5.312	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@@H]2CCC(C)=C[C@H]2OCC(C)=C2CC1	1857564797	OQGXDKRHMBRZCS-VAMGGRTRSA-N	302.458	5.106	30	1	DKEF	
CCCCCCCCCC=CCCCc1ccc(O)c(O)c1	2356565742	JUSVGHZRAMJHHC-UHFFFAOYSA-N	304.474	6.117	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@@H]2CCC=C(C)C	2356611726	IGKFNPVVYQKSIH-IPMKNSEASA-N	302.458	5.215	30	1	DKEF	
CC(C)=CCC[C@@H]1O[C@@H]1[C@@H]1CC[C@](C)(C#N)[C@H]2CCC(C)=C[C@@H]21	2356667821	QMURQCQTEBBJJK-OKAKVDCISA-N	313.485	5.413	30	1	DKEF	
CCCCCCCCCC=CCCC=CCCCC(=O)OC	2356669389	ZSSJKLWYKZNDDV-UHFFFAOYSA-N	308.506	6.363	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	40380279	LHPFAXFJCWKZQW-FXXSCDQUSA-N	312.453	5.769	30	1	DKEF	
C/C(=N\Nc1nc2c(C)cccc2s1)c1cccc(Cl)c1	103271775	UAUGCDIXDJWGLS-YBFXNURJSA-N	315.829	5.094	30	1	DKEF	
C=C(C)[C@H]1/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC1=O	140155625	XCLKNXURBGEDOT-CDYNDESTSA-N	304.474	5.088	30	1	DKEF	
C=C1C(O)=C(C)[C@H](C=Cc2ccoc2)[C@]2(C)CCCC(C)(C)[C@@H]12	2356448425	CWSHIHSWHXZXRV-DSKINZAPSA-N	312.453	6.143	30	1	DKEF	
CCCCCCCCCn1ccc(=NCCCCCCC)cc1	42990170	LHTFPRLGBSJYHF-UHFFFAOYSA-N	318.549	6.110	30	1	DKEF	
CCCCCCCCCCCCCCc1c(O)cccc1O	44280974	GJKSCKQATWDPSB-UHFFFAOYSA-N	306.490	6.341	30	1	DKEF	
CCCCCCCCCCCCCCCCCCCC(C)(C)C	78691732	VETCPNQQOCGTCK-UHFFFAOYSA-N	324.637	9.074	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)CC=CC=C1C(=O)O	254224447	PHJADXZUQNOLEH-UZLBHIALSA-N	314.425	5.162	30	1	DKEF	
CCCCCCCC=Cc1cccc(OC)c1C(=O)OCC	1857541269	XCCGGEPEBJAUBK-UHFFFAOYSA-N	304.430	5.246	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1	2356366073	YZZFMFPDIOPBSH-GHTZIAJQSA-N	313.529	5.795	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCCC[C@@H](C)CCCC	3870940	SURKFLRAAGNOJW-NPXHEUDSSA-N	306.534	6.264	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3)c(CC#N)c2c1	587643693	WLHBVSIPHFVRBV-CQSZACIVSA-N	318.420	5.423	30	1	DKEF	
CC[C@@H]1O[C@@H]1CC=CCC=CCC=CCC=CCCCC(=O)O	2356410284	GPQVVJQEBXAKBJ-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
CON=C[C@@H](C)CCCCCCCCCCCc1cccnc1	2356499583	GXXNNIJFIZIMSW-IBGZPJMESA-N	318.505	5.793	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C1=C(C)C(=O)[C@@H](C)O1	141108089	MFIFUIBJYOGPRT-IJLOBDSISA-N	306.490	5.683	30	1	DKEF	
CCCCCCCCC/C=C/C/C=C\Cc1cccc(O)c1	238769488	PZWFFIYAJQPBFR-SVEAWWMOSA-N	300.486	6.578	30	1	DKEF	
C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2[C@@H](C)CC=C(C)[C@@]2(C)CC[C@H]1C	2356545464	TWDBGNMKSCXCJO-ZRWXNEIDSA-N	304.518	5.748	30	1	DKEF	
CCCCCC=CCCCC[C@@H]1O[C@H]1CCCCCCC(=O)O	2356876276	ZJBYWYMWLGWVKS-OALUTQOASA-N	324.505	5.876	30	1	DKEF	
CCCCCCC[C@H](C/C=C/CCC(=O)N1CCCCC1)OC	98085265	SHEHGPREIYXOHF-QPGLYAHGSA-N	323.521	5.101	30	1	DKEF	
C#CCCCCCC(=CCl)CC[C@H](C)C=C(C)[C@@H](O)CC=C	2356656482	WKRSVZWXGDTWNJ-PXNSSMCTSA-N	322.920	5.992	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc(Cl)cc3F)[nH]c12	587624901	WLJQMHFHHZVYOW-UHFFFAOYSA-N	319.166	5.461	30	1	DKEF	
N#CC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12	1857547696	MJZPHHNXWAUSQK-IBGZPJMESA-N	322.411	5.880	30	1	DKEF	
CCCCCCCCCCCCCCCCC1=N[C@@H](C)CCC1	1857635893	WHLOQFNEMVEJAW-NRFANRHFSA-N	321.593	7.871	30	1	DKEF	
C=CCc1ccc(O)c(OC[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1	2356358569	RMVJYRGKELBJEN-SZMVWBNQSA-N	302.458	5.208	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=CC[C@H](C(C)(C)O)CC1	2356803139	WTKDTHRYBCCEDE-GGPKGHCWSA-N	306.490	5.168	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@@H]1CC/C=C\CCCCCC(=O)O	44182488	DIFBKANFUIQIRV-AXVPCFCXSA-N	324.505	5.876	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1	169370876	OQGXDKRHMBRZCS-DSLDZKCOSA-N	302.458	5.106	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C1\C(=O)C=C[C@H]1CCCC(=O)O	231931601	ZLXLLWHVBPUBML-BHORCXNISA-N	316.441	5.006	30	1	DKEF	
N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cc(F)ccc12	587633462	CNHNSFQLKDMDGT-UHFFFAOYSA-N	322.236	5.004	30	1	DKEF	
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O	2356709311	YGJTUEISKATQSM-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCC(=O)OCC	2356737870	XJNIXCSLMHLSTK-OALUTQOASA-N	324.505	5.574	30	1	DKEF	
Cc1cc(/N=C/c2ccc(C(C)(C)C)cc2)c(C(C)C)cc1O	95596838	JOJUPDQODYJRQU-LPYMAVHISA-N	309.453	5.872	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCC	111337144	CCXNGHAFWSFYNV-QFIPXVFZSA-N	310.610	8.684	30	1	DKEF	
CCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1C	198284713	ISESIZUJJSXHKH-SDNWHVSQSA-N	311.469	5.692	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C/CC[C@]2(C)O[C@H]2C1	238736684	OGOAAKPRFPKQQC-NYBFEYMQSA-N	316.485	5.542	30	1	DKEF	
CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C\CC[C@@]2(C)O[C@H]2[C@H]1O	238744871	XDKRWGUPXMHHSI-VSNXUTCPSA-N	306.490	5.024	30	1	DKEF	
N#Cc1c(-c2cccc(Cl)c2)[nH]c2ccc(F)c(Cl)c12	587629111	UWOHRDHBRBPYCY-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CCCCCCCN1CC[C@H]2CC(=O)[C@H](CC)[C@H]3CCC[C@@H]1[C@H]23	1772638243	XJLQVNWODQXMLN-HMPZBHLVSA-N	319.533	5.063	30	1	DKEF	
CCCCCCCCCCCCOC(=S)NCCCC	73278133	LWIBVTBZOBGYMD-UHFFFAOYSA-N	301.540	5.599	30	1	DKEF	
CCCCCCCCC/C=C/C/C=C/Cc1cc(O)cc(O)c1	238737470	USTBJEHPZUVBRL-IWCZYTNJSA-N	316.485	6.284	30	1	DKEF	
CCCCCCCCCCC=CCCC=CCCCC(=O)O	2356315178	CMBQZQWDEKQNGW-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
C=CCCCC=CCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC	2356607072	OWWYHURZCFQVJK-IVAOSVALSA-N	318.501	5.741	30	1	DKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CO	86046663	OFLPOBPCVHNRMF-IBGZPJMESA-N	300.527	5.601	30	1	DKEF	
CC1=CC(=O)CC(C)=CC[C@@](C)(CCC(=O)C(C)C)C=CC1	2356486574	XMRFJFANWJJSCX-FQEVSTJZSA-N	302.458	5.200	30	1	DKEF	
CCCCCCCCCS/C(S)=N/Nc1ccccc1	43411601	MPNOBNKTIXXRJY-UHFFFAOYSA-N	310.532	5.783	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3	85989103	DWTRNJFPDXIFSY-BZFRNLKRSA-N	316.485	5.129	30	1	DKEF	in-man
C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1	238743728	BSKNIQVPQSFUSP-CHCUJSJESA-N	306.490	5.024	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)O	2356611468	XSMNGDCOAWRVBS-PIKOESSRSA-N	304.474	5.596	30	1	DKEF	
CCCCCCCCCCCC/C=C\CCCCCC(=O)O	169621938	HZFZCBADRWXPQW-YPKPFQOOSA-N	310.522	6.889	30	1	DKEF	
C=C1CC[C@H]2[C@@]3(C)C[C@H]3CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	238766566	PCLDEDSUWNZZDJ-BDBJVFIPSA-N	302.458	5.206	30	1	DKEF	
C=C1C=C2CCC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C1CCCCC1	2356370324	ZLUZLZOTMMPGEK-URHOCTSQSA-N	308.509	6.452	30	1	DKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cccc2)cc1	34531661	SVGWSQQYSMINGG-LFYBBSHMSA-N	307.780	5.027	30	1	DKEF	
C=C(c1cccc(Cl)c1)[C@H](c1ccc(O)cc1)c1ccccn1	169324683	NHSFFEJRFMKJHD-HXUWFJFHSA-N	321.807	5.286	30	1	DKEF	
CCCCCCCC[C@H](F)CCCC[C@@H]1C[C@H]1CC(=O)O	197255080	DDTRZLZETKPBPQ-IKGGRYGDSA-N	300.458	5.746	30	1	DKEF	
CCC=CC[C@@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)O	2356709714	RGZIXZYRGZWDMI-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
CCCCCCCCNc1ncc(-c2cccc3ccccc23)[nH]1	72139829	NSUGRLSWMXGOLQ-UHFFFAOYSA-N	321.468	6.002	30	1	DKEF	
COC(C)(C)/C1=C/C=C(/C)CC[C@H]2O[C@@]2(C)CC/C=C(/C)CC1	169354321	IVESFYBFQSGMDH-FJIJZNDKSA-N	318.501	5.742	30	1	DKEF	
C=C1CC[C@H]2C(=C)[C@H](C)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	238774446	AYZMGUHJPVGYEB-WLKFQOHSSA-N	302.458	5.372	30	1	DKEF	
CCc1ccc(-c2[nH]c3ccc([C@@H](C)CC)cc3c2C#N)cc1	587640890	GDDRJHLRQQQTPM-AWEZNQCLSA-N	302.421	5.782	30	1	DKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C)[C@H]1C[C@@H](CC#N)C1(C)C	963228597	MAABBYTZEBYLFP-UYKQMDHISA-N	324.512	5.134	30	1	DKEF	
CC1=CC=C(C(C)(C)O)CC[C@@]2(C)O[C@H]2CCC(C)=CCC1	2356792709	KBVHBTUQNQIBFR-AZUAARDMSA-N	304.474	5.088	30	1	DKEF	
O=C1/C(=C/c2ccccc2)[C@H](Nc2ccccc2)c2ccccc21	146612979	IQPWCHFVFGQKDS-LSSXRZCCSA-N	311.384	5.120	30	1	DKEF	
CCCCCCCCCCCCCOc1cc(C)oc(=O)c1	473249631	XGKZBIKMSSCPNG-UHFFFAOYSA-N	308.462	5.638	30	1	DKEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12O[C@]2(C)c1ccoc1	2356648739	OJZDXKDSLODBDN-GSEOLPGOSA-N	300.442	5.446	30	1	DKEF	
C=CC(C)(C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587954271	LZMLKQOZWHDNEB-UHFFFAOYSA-N	322.252	5.064	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=Cc2occ(C)c2CC1	2356408818	QMQFHRCINLPALK-UXHICEINSA-N	300.442	5.602	30	1	DKEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC(=O)C(=CO)[C@@]3(C)CC[C@@H]2C1	2356598361	NNZPKJGWSFLBKX-PBOLBBRVSA-N	302.458	5.206	30	1	DKEF	
CCC=CCC=CCC=CCCCCCCCCCCCC	2356775064	GYFBJKYDAXNSLJ-UHFFFAOYSA-N	304.562	8.156	30	1	DKEF	
Cc1ccc2ccc(-c3ccc(-c4ccccc4)c(C#N)c3)cc2n1	49089871	AGKCPUQJKJZENU-UHFFFAOYSA-N	320.395	5.749	30	1	DKEF	in-vivo
C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OC)c(O)c1	95617355	WNVBAYTUYNDNSM-ZDJZVTAXSA-N	314.469	5.927	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C#N)C(C)C)cc1	587906166	SVBGUAXQBACNOZ-IBGZPJMESA-N	323.823	5.012	30	1	DKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1cccc(N=[N+]=[N-])c1	963242848	QIWKKMSWQCSOCK-YWZLYKJASA-N	320.440	5.549	30	1	DKEF	
CCCCCCCCCCC[C@@H](C=CC(=O)O)Nc1ccc[nH]1	2356366947	SWUMYXVYXYVMMU-KRWDZBQOSA-N	320.477	5.357	30	1	DKEF	
CC(C)=C1CC[C@](C)(O)CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	15154151	ZPGIISHVYMMNNR-SANGZBERSA-N	306.490	5.312	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)OC	238760303	UKAMKZVMFOARFT-PSLIWGKLSA-N	316.485	5.461	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc3ncccc3c2[nH]1	587957261	UPUAXCYXRVEXAU-UHFFFAOYSA-N	305.425	5.018	30	1	DKEF	
C(=N/c1nc(-c2ccccc2)cs1)\c1ccc2ccccc2c1	1772583176	RBGNZVHNCUPPPK-FYJGNVAPSA-N	314.413	5.714	30	1	DKEF	
CCCCCCCCCCCCc1cccc(O)c1C(=O)O	44351440	CEUCMBLQZFAWPS-UHFFFAOYSA-N	306.446	5.554	30	1	DKEF	
CCCCCCCCCCC/C=C\CC/C=C/C=C/C(=O)O	102182003	YPZJEBFWHLRBCH-DKPJODBKSA-N	306.490	6.441	30	1	DKEF	
C=CCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2)cs1	169338736	FLHXCSXHIJBUNV-WOJGMQOQSA-N	305.834	5.218	30	1	DKEF	
C=C1OC(=O)C(=CCCCCCCCCCCCCC)[C@H]1O	2356559485	FCLYKYQBTSMTJB-SFHVURJKSA-N	308.462	5.045	30	1	DKEF	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(N=[N+]=[N-])c1	29392151	NJYUPTWFMVKVAG-CVEARBPZSA-N	311.385	5.727	30	1	DKEF	
CCSCc1ccccc1C#Cc1cc(Cl)ccc1OC	587919774	WECYTEUOQODTHW-UHFFFAOYSA-N	316.853	5.002	30	1	DKEF	
C=CCc1cccc2nc([C@H](CC)O[C@@H]3CCC[C@@H](C)C3)[nH]c12	587952430	QQUVBBSIZFMMHM-KYJSFNMBSA-N	312.457	5.338	30	1	DKEF	
CCCCCCCCCCCCCCCCC=CC=CC(=O)O	2356716522	PJNOTBMYNJXRIV-UHFFFAOYSA-N	322.533	7.055	30	1	DKEF	
CCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21	27750778	XMHGCYFBOBAPIQ-ROUUACIJSA-N	324.464	5.349	30	1	DKEF	
C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3O[C@@]32C)[C@]1(C)CCc1ccoc1	35028859	MVHHYHKNJGYFIC-CYQMMEFHSA-N	302.458	5.222	30	1	DKEF	
COc1ccc(/C(=N\c2ccc(F)cc2)Nc2ccccc2)cc1	96914203	YXLHTYDZRXFDLB-UHFFFAOYSA-N	320.367	5.025	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c([C@@H](C)C#N)c2c1	587640986	HUCUESSUYSCOOD-KGLIPLIRSA-N	320.411	6.115	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)COC(=O)C=C(C)C	2356558629	GUKLNFJOOSUNJB-QWFCFKBJSA-N	302.458	5.215	30	1	DKEF	
CCCCCCCC/C=C/c1c(C)cc(C)nc1CCCOC	221764840	CXGGHNPAIGMMTH-WYMLVPIESA-N	317.517	6.041	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C\C(=O)O)[C@H](C)CC[C@@]12C	238749042	XSMNGDCOAWRVBS-ILDQDMSKSA-N	304.474	5.596	30	1	DKEF	
C=CCc1cccc2nc([C@H](C)SCc3ccccc3)[nH]c12	586964442	ZTJWCZZNXBRDPM-AWEZNQCLSA-N	308.450	5.286	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c([C@@H](C)C#N)c2c1	587642078	LUBRVZQPSWECSK-GJZGRUSLSA-N	302.421	5.975	30	1	DKEF	
C=C(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2	13301822	WNBPGFDYVSHZNY-RLLQIKCJSA-N	300.442	5.270	30	1	DKEF	
C=C(CCCCCCCC)C(=O)Nc1cc(Cl)ccc1O	44323444	XIWWAKICJXGRTQ-UHFFFAOYSA-N	309.837	5.291	30	1	DKEF	
CCCCCCCCCCCCc1oc(OC)c(C)c(=O)c1C	238738053	MIXZBJKEASCNST-UHFFFAOYSA-N	322.489	5.729	30	1	DKEF	
COC(C)(C)C1=CC=C(C)CC[C@@H]2O[C@@]2(C)CCC=C(C)CC1	2356596318	IVESFYBFQSGMDH-FPOVZHCZSA-N	318.501	5.742	30	1	DKEF	
CC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	38539887	JPMIIVCZMUYZRA-MMZWZMGNSA-N	314.425	5.156	30	1	DKEF	biogenic,in-vitro
C=C(CCC)[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1	40974334	UHFBOGWLFDWLEZ-GOSISDBHSA-N	313.828	5.167	30	1	DKEF	
c1ccc2cc(-c3csc(NN=C4CCCC4)n3)ccc2c1	169330815	FSNNGPDMXQQQNU-UHFFFAOYSA-N	307.422	5.305	30	1	DKEF	
C=C(C(=O)O)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)CC1	2356574654	HUQBQHDAVDLYEP-IBGZPJMESA-N	302.458	5.827	30	1	DKEF	
C=C1CCC[C@@]2(C)CC[C@@H](C(=C)COC(=O)[C@H](C)CC)C[C@H]12	2356660039	CETXCWDHIXKQQJ-ZESCBINXSA-N	304.474	5.295	30	1	DKEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H]([C@]2(C)CO2)CC/C(C)=C/CC1	33917531	MIEWOGXTDVXGTN-JIZLDKANSA-N	304.474	5.186	30	1	DKEF	
CCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1	34803530	PUZCADDEDDGWSR-UHFFFAOYSA-N	314.429	5.450	30	1	DKEF	
CCCCCCCCCCCCCCCCC1=C[C@@H](C)OC1=O	85836696	NCCJSLVFKCUXJL-LJQANCHMSA-N	322.533	6.730	30	1	DKEF	
Cn1c2c(c3ccccc31)/C(=N/Nc1ccccc1)c1ccccc1-2	95587075	NDKGUNOBDZFBNB-DARPEHSRSA-N	323.399	5.023	30	1	DKEF	
C[C@@H](C#N)c1cccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1	587188038	NXKDDJBKAIXSNZ-ZDUSSCGKSA-N	303.409	5.154	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC1=CC(=O)OC1	2356537565	XFEMAWVCSOBMBK-GOSISDBHSA-N	302.458	5.359	30	1	DKEF	
CC(=O)CC[C@@H]1[C@@H](C(C)C)CC[C@]1(C)CC1=C(C)CCC1=O	2356670032	XRYDERPVERIPTC-YVWKXTFCSA-N	304.474	5.114	30	1	DKEF	
CCCCCCCCCCN1Sc2ccccc2[S@]1=O	43911020	HIYGPBQEFCZMGK-FQEVSTJZSA-N	311.516	5.173	30	1	DKEF	
CCCCC/C=C\C[C@H]1C(=O)C=C/C1=C/C=C/CCCC(=O)O	169622171	YSKQXUAGHQCEPJ-UDELYLQQSA-N	316.441	5.006	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1C	587913829	KAPAOSRNGVRHCB-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=C1CC[C@H](C)[C@](C)(C=Cc2ccoc2)CC=CC=C1C(=O)O	2356447417	RJQNVNUQHPHMIZ-JXFKEZNVSA-N	312.409	5.243	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O	2356498798	JFQBNOIJWROZGE-SQGPQFPESA-N	304.474	5.596	30	1	DKEF	
C=C1CCC=C(C)C[C@H](OC(=O)c2ccccc2)[C@H]2[C@H]1CC2(C)C	2356604824	HOXHUCSLLFMLTP-SLFFLAALSA-N	324.464	5.561	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]23C=C(C)[C@@H](CC[C@H]2[C@@]1(C)CCC(=O)O)C3	2356631941	AGSHIDBRPZRUMH-TXTPUJOMSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCCc1cc(O)cc(OC)c1	86002267	NHXPLZNNJNBAHF-UHFFFAOYSA-N	306.490	6.254	30	1	DKEF	
C=C[C@]1(C)CC[C@H]2[C@H](O[C@@]3(CCC(C)(C)O3)[C@@H]2C)[C@H]1C(=C)C	34223744	FZCXMZODBPTZGB-JGFIGGHZSA-N	304.474	5.101	30	1	DKEF	
CCCCCCCCCSC(=S)NCc1ccccc1	43411507	VMPASWYKPXOBFV-UHFFFAOYSA-N	309.544	5.545	30	1	DKEF	
CCCCCCCCC/C=C/C/C=C/Cc1cccc(O)c1	238761701	PZWFFIYAJQPBFR-IWCZYTNJSA-N	300.486	6.578	30	1	DKEF	
C=C1C=C2[C@H](CCO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C	2356773387	YDWMDBLSDPONLT-WVIPNLKRSA-N	314.513	5.360	30	1	DKEF	
CC1=CC[C@H](C(C)(C)O)CCC(C)=CCC[C@]2(C)O[C@H]2CC1	2356803140	WTKDTHRYBCCEDE-HBFSDRIKSA-N	306.490	5.168	30	1	DKEF	
O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc(F)cc2)C1	36382278	AZSVPLFGWCGODB-CQSZACIVSA-N	300.760	5.009	30	3	DKEF	
CC(=O)OCCCCCCCCC/C=C\C#CC/C=C/C=C/O	49525672	IVLWOEUKUICFOI-CQPDHRHYSA-N	318.457	5.248	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	100779043	BFPAVSSBPLQXJZ-FRYIKTPZSA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
CCCCCCCCn1c2cc(OC)ccc2c2ccnc(C)c21	1857555583	XITGDZMZRHHFTA-UHFFFAOYSA-N	324.468	5.867	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(\CC=O)C(C)=O	29398265	KHXANDYJGSZWSM-SQBVVWAFSA-N	316.485	5.280	30	1	DKEF	
CCCCCCCCCCCCCCC(=O)OC1CCCC1	49757261	XFCVOCQKVVWDEI-UHFFFAOYSA-N	310.522	6.563	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/Cc1cc(O)ccc1O	71294892	JJJNVPBHJYTLFL-ZSTKBLHXSA-N	314.469	5.749	30	1	DKEF	
Cc1ccccc1-c1ccc(Cc2nc3ccc(C#N)cc3[nH]2)cc1	587959885	RRGDESSCWYLPTK-UHFFFAOYSA-N	323.399	5.001	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@@H]1N=C	2356442972	WETBKIXRDMGMHL-PSOYPTMXSA-N	306.453	5.499	30	1	DKEF	
O=C1/C(=C/c2ccccc2)Oc2cc(-c3ccc(F)cc3)ccc21	169334667	CCJBUYSPEQNUHQ-NDENLUEZSA-N	316.331	5.109	30	1	DKEF	
O=C1C2=C(CCCCCCC2)OC[C@H]1[C@@H](c1ccccc1)C1CC1	169713663	LMJKVJDKTVCOQA-FPOVZHCZSA-N	324.464	5.394	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)C)ccc1Cl	587899665	FBRVHASIDJYVJT-UHFFFAOYSA-N	319.231	5.525	30	1	DKEF	
CC#CCCCCCCCc1nc2cccc(C(C)(C)C)c2[nH]1	587957201	SKDPRYWRWUWFLC-UHFFFAOYSA-N	310.485	5.767	30	1	DKEF	
CCCCCCCCn1cc(CNC2CC2)c2cc(F)ccc21	1772570511	NBQTWDPVBHRJNT-UHFFFAOYSA-N	316.464	5.393	30	1	DKEF	
N#Cc1c(-c2cc3ccccc3o2)[nH]c2ccc(F)c(Cl)c12	587630888	SEHBYVQZBUHHTI-UHFFFAOYSA-N	310.715	5.245	30	1	DKEF	
C[C@@H]1CCC/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1	28951734	RTHZGXDDKDOBFV-NUSFMGPTSA-N	319.861	5.442	30	1	DKEF	
CCCCCCCCCCCCCc1cc(O)c(C)c(O)c1	86052456	NRUTXGOUQCRQCC-UHFFFAOYSA-N	306.490	6.260	30	1	DKEF	
CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1	85549727	KYHGMAMSMKVWEW-QGUZNEQPSA-N	324.464	5.057	30	1	DKEF	biogenic,in-vitro
O=N[C@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705233	COFCVLCCRBDGOM-NJDAHSKKSA-N	315.372	5.301	30	1	DKEF	
O=C(C1=C(O)/C(=C/c2ccc(Cl)cc2)CCC1)c1ccccc1	473092924	SQUZTFBFULNRHS-DTQAZKPQSA-N	324.807	5.602	30	1	DKEF	
N#Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(Cl)cc1	587627813	CXWORLPETKZCJE-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3)c(C#N)c2c1	587643586	VHOIZVPCCZOWFK-GFCCVEGCSA-N	319.364	5.128	30	1	DKEF	
Cc1cc2oc1C=C(C(C)C)CC[C@]1(C)O[C@H]1CC[C@H](C)C2	2356416704	CAYPXRVDKAIIKY-GKCIPKSASA-N	302.458	5.538	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C[C@H](OC(=O)c3ccccc3)[C@@H]12	2356674152	XREWXRLFVPMZBA-ANULTFPQSA-N	324.464	5.417	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(C)=O)CCC[C@@]21C	2356674213	ZJPLPNZOEWUQNS-CRSSMBPESA-N	318.501	5.072	30	1	DKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C	2356801376	QODASVXZVOOUSU-UQMUQKMUSA-N	314.513	5.766	30	1	DKEF	
C[C@H](c1ccccn1)N(/C(O)=N/c1ccccc1)C1CCCCC1	261792	UGUARVRGSHGIGV-MRXNPFEDSA-N	323.440	5.023	30	1	DKEF	
C=C(CCCCCCC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	43693038	ZOLGYUIOZOSKLE-UHFFFAOYSA-N	324.808	5.103	30	1	DKEF	
C=C1CCCC(C)(C)[C@H]1CC[C@@H]1C=Cc2c(O)cc(C)cc2O1	238749154	RNFCPLIVUSQZKH-WMZOPIPTSA-N	312.453	5.638	30	1	DKEF	
CC[C@H](CC(=O)CC(C)C)[C@@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@H]12	2356479921	IWYOTGRPSUHZML-WQZMEWCLSA-N	318.501	5.360	30	1	DKEF	
CCCCCCCO/N=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C	103212492	KGMOVWMQGKWYLX-FADGRIOHSA-N	305.506	6.288	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C\[C@H]2OC1	169354315	OQGXDKRHMBRZCS-XHCGCRSYSA-N	302.458	5.106	30	1	DKEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)CC1	2356728207	CCLHTOSXGFHKGP-HXUWFJFHSA-N	316.485	5.915	30	1	DKEF	
CCOC(=O)[C@@H](CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1	71317944	APVWIYUDZUDFCO-SFHVURJKSA-N	323.396	5.298	30	1	DKEF	
CC[C@@H](c1cccc2ccccc12)N(C)C/C=C/C#CC(C)(C)C	95556581	ZXLPPVNJNQKRNN-NDEHPHGNSA-N	319.492	5.828	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1	2356574369	XQLQPBPIBHJNGB-GGPKGHCWSA-N	302.458	5.215	30	1	DKEF	
C=CC(=C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C	15194376	QRINGOPCSWYDCI-RKBZZOKASA-N	302.458	5.318	30	1	DKEF	
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	69482203	YGBZFOQXPOGACY-XAUHAWNSSA-N	302.458	5.372	30	1	DKEF	biogenic,in-vitro
O=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	96095493	IDPOCGHKMNIWBB-DTLRTWKJSA-N	318.457	5.396	30	1	DKEF	in-vitro
CCCC1(CCC)CC(=O)C([C@H](CC)c2ccccc2)=C(O)O1	100785410	UQYNGOOFKMEYCN-MRXNPFEDSA-N	316.441	5.278	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3cccc(Cl)c3)[nH]c12	587624559	OPOUXRARTNUQRW-UHFFFAOYSA-N	301.176	5.322	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC[C@H]12	169290578	RCAHBKAGTYTMES-PHTHZCKESA-N	300.442	5.277	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC[C@@H](C)CCOC	238754940	VUSGAUSELDZNNT-JFHUYLGKSA-N	322.533	5.210	30	1	DKEF	
CCCCCCCCCCCCCC[N+]12CCC(CC1)[C@@H](O)C2	1857573266	AFPIASYJEIENNA-ORFBVSJDSA-N	324.573	5.289	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@@H]1CCC[C@@H](NC)C1	2356505526	HTOIFBCDXXYTKP-WWBKYCGGSA-N	301.518	5.029	30	1	DKEF	
N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2cccc(F)c12	587633251	WULWKUWTCSEHQY-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc2ccsc2s1	587920516	IXUZGBSCUZAHCP-UHFFFAOYSA-N	304.823	5.025	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@]2(C)CC1	2356357324	RSZLIDGUVCFNFA-RSRIQPTJSA-N	316.485	5.596	30	1	DKEF	
C=C[C@]1(C)C=C2C(=C)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@]2(O)CC1	2356694256	XUVZMOXTCRFGEP-PMXSJFBMSA-N	300.486	5.423	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H](C(=O)O)CCC[C@@H]21	14928112	AFDBDJTYIFRSSC-RISVGRPXSA-N	304.474	5.452	30	1	DKEF	
CCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1	40891992	JDWLYJIAXKLEJX-UHFFFAOYSA-N	305.299	5.322	30	1	DKEF	
CCc1ccccc1N/C(=N\O)c1ccccc1-c1ccccc1	72180886	IGVIJHUTUCPKSB-UHFFFAOYSA-N	316.404	5.164	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CC(=O)C[C@]2(C)O[C@H]2C1	2356534938	UCOLQSNNKIYDRU-HOJAQTOUSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H]2O[C@H]12	44201978	BLCSYQYWZSBVCI-RCCFBDPRSA-N	310.478	5.161	30	1	DKEF	
CC1=C(/C=C/C(=O)/C=C/c2ccccc2Cl)C(C)(C)CCC1	95572468	CHYWHLZYMPOUNA-AQASXUMVSA-N	314.856	6.005	30	1	DKEF	
CCCCCCCCC/C=C\C/C=C\Cc1cccc(O)c1	238769474	PZWFFIYAJQPBFR-XVTLYKPTSA-N	300.486	6.578	30	1	DKEF	
CC1=CC(=O)CC(C)=CC[C@](C)(CCC(=O)C(C)C)C=CC1	2356486575	XMRFJFANWJJSCX-HXUWFJFHSA-N	302.458	5.200	30	1	DKEF	
CCCCCCCCCC(=O)CC(=O)NCCC1=CCCCC1	72107127	MYRVKPBJEYBDMJ-UHFFFAOYSA-N	321.505	5.093	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12	145136107	IGKFNPVVYQKSIH-BSNKOYPYSA-N	302.458	5.215	30	1	DKEF	
C=C[C@]1(C)CC=C2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	238744175	WTZTULKXUBEPPK-OJAHFUOMSA-N	300.442	5.126	30	1	DKEF	
C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@H](CO)C[C@@H]3CC[C@H](C1)[C@]24C	2356352422	SURHFRPYKHBCAN-HBDZGWBTSA-N	312.497	5.280	30	1	DKEF	
C[C@@H]1C[C@@H]2C[C@](C)(C#N)[C@H](C)[C@@H]3CC[C@@H]4[C@H]([C@@H]1CC[C@@]4(C)C#N)[C@H]23	2356471567	RHKOYGALRXPRJC-OVYBABHOSA-N	324.512	5.411	30	1	DKEF	
CCCCCCCCCCN[C@@H]1CCc2ccc(OC)cc2C1	42965103	FOKVCTLSKQEZRK-HXUWFJFHSA-N	317.517	5.283	30	1	DKEF	
C/C1=C/CC2=CC(=O)C(=CC2=O)C/C(C)=C\CC/C(C)=C/CC1	138294026	XRJHEOJYSXFNPW-APPWIHITSA-N	310.437	5.184	30	1	DKEF	
CO/N=C\[C@H](C)CCCCCCCCCCCc1cccnc1	140517989	GXXNNIJFIZIMSW-YQPBSLOJSA-N	318.505	5.793	30	1	DKEF	
CC(=O)C(C)=CC=CC=CC=CC(C)=CC1=C(C)C(=O)[C@H](C)C1	2356593876	AFQJAHRYMBYSMO-QGZVFWFLSA-N	310.437	5.062	30	1	DKEF	
CCCCCCCCCCCCCC(=O)OC[n+]1ccccc1	43393990	GQXRFHQRXGXVIN-UHFFFAOYSA-N	320.497	5.176	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@@]3(C4CCCCC4)C[C@H]1[C@@H]23	85547369	DUMWEIODEYXWSA-FIDCJMJNSA-N	314.513	5.887	30	1	DKEF	biogenic,in-vitro
O=C(C1=C(O)/C(=C/c2ccccc2Cl)CCC1)c1ccccc1	473092082	RQVDVEYDCIICKC-DTQAZKPQSA-N	324.807	5.602	30	1	DKEF	
C[C@H]1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1	27870860	ORBICRUQXVLSEE-ZDUSSCGKSA-N	324.449	5.234	30	1	DKEF	
CCCCCCCCCCc1c(O)c2ccccc2oc1=O	220655088	RUFIGTIELQEGJD-UHFFFAOYSA-N	302.414	5.182	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1	2356391314	OZMMWIAPGUBHLU-HBFSDRIKSA-N	304.474	5.295	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1CC=CCC=CCCCCCCC(=O)O	2356693161	ZXBWLXDDSYHRTE-OALUTQOASA-N	322.489	5.652	30	1	DKEF	
CC1(C)OC(c2ccccc2)=C/C(=C/C=Nc2ccccc2)O1	263592281	SBPHHBVLLPUILD-QANWMVEUSA-N	305.377	5.097	30	3	DKEF	
C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	27639726	TVHDZSRRHQKNEZ-WNBBLEAESA-N	302.458	5.206	30	1	DKEF	
N#Cc1cc(Cl)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1	586881219	RETIMANXPJGEHU-UHFFFAOYSA-N	307.784	5.022	30	1	DKEF	
C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1	1653305	ZBZZDHDWRSFLAY-RKPWUKJMSA-N	314.469	6.014	30	1	DKEF	endogenous,in-man
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@@H]32)C1	14450996	NNZPKJGWSFLBKX-BSKKOURMSA-N	302.458	5.206	30	1	DKEF	
CC(C)=C1C(=O)C[C@]2(C)C(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H]12	140475988	GRWHYYURDARQCI-NDOHKFJASA-N	302.458	5.034	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C)C=C[C@]23CCC2(CCCC2)C3)C1	2356358822	XTCQZLVAGIHWPQ-UNWVZKJWSA-N	310.525	6.986	30	1	DKEF	
C#CCCCCCC(=CCl)CC[C@H](C)C=C(C)[C@H](O)CC=C	2356656481	WKRSVZWXGDTWNJ-FXAWDEMLSA-N	322.920	5.992	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3C)c(C#N)c2c1	587643567	VOYCMOJRGNTIBS-CQSZACIVSA-N	302.421	5.837	30	1	DKEF	
C=C(C)[C@@H]1CCC(=C)[C@H](Cc2occc2C)[C@]1(C)CCC(=O)O	2356388635	MISLDQYVNNBESZ-ABSDTBQOSA-N	316.441	5.160	30	1	DKEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C3=C2C(C)(C)[C@@H](CC1)CC3	2356582608	PPAPBWPTYLVCDV-RDJZCZTQSA-N	300.442	5.111	30	1	DKEF	
C=C1CCC[C@@](C)(C(=O)O)[C@@H]1CCC(C)=CCCc1ccoc1	2356784205	NPBFIUPKYIBQEI-UYAOXDASSA-N	316.441	5.386	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C	85994001	JEGUVXRNDRXUDN-ONCXSQPRSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
CC[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@H]12	238767803	IWYOTGRPSUHZML-XLBJILASSA-N	318.501	5.360	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C[C@H]1CC(C)C)[C@H]1CC3C[C@@H](C1)C[C@H]2C3	1857621952	HAUPPHFRMSOIEN-KLNZJVIASA-N	300.530	6.467	30	1	DKEF	
C=C1CC[C@@H](C)[C@@](C)(C=Cc2ccoc2)CC=CC=C1C(=O)O	2356447419	RJQNVNUQHPHMIZ-OXQOHEQNSA-N	312.409	5.243	30	1	DKEF	
C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(C#N)[C@H]3CCC(C)=C[C@H]32)CO1	2356460434	VKCJWAYEGOUDLE-UQVNRYHBSA-N	311.469	5.190	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356495073	DLHWPYSSQZPMPN-SOAMZJECSA-N	304.474	5.293	30	1	DKEF	
CCC=CC[C@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)O	2356709712	RGZIXZYRGZWDMI-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
C=C(O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@@H](C)[C@H]13)C(C)=CC	2356738695	RSEWWPVAFXAFFP-LELZANKISA-N	316.485	5.411	30	1	DKEF	
C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@@H]2[C@@]1(C)CCC(=O)O	59205947	YJZGFOZCXWCRQH-BJLQDIEVSA-N	302.458	5.372	30	1	DKEF	
C=C(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1	102950672	OEPTXZKKXAKLNP-CAPRJZRZSA-N	302.458	5.152	30	1	DKEF	
C=C1CC[C@@H]2C(=C)[C@H](C)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O	2356489546	AYZMGUHJPVGYEB-GBYFWLHCSA-N	302.458	5.372	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1C=CC=CC=CCC=CCCCC(=O)O	2356627734	URDQSJSEGRMOIT-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC(C)=C[C@@H](OC)[C@@]3(C)CC[C@H]12	238749271	RILLYEFSMKTRLH-ONCDUWEWSA-N	302.502	5.766	30	1	DKEF	
CCCCC[C@@H]1CC=C(C#Cc2cc(Cl)ccc2OC)CC1	587912781	YHIONRLCIOUGKE-MRXNPFEDSA-N	316.872	6.007	30	1	DKEF	
C=C1C[C@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)c(C(C)C)c21	2356652862	SOQKMLHVEZRJIC-HRAATJIYSA-N	314.469	5.722	30	1	DKEF	
CCCCCCCCCCCCNc1ccc(O)cc1C(=O)O	2356829636	JAPQUVPMHKLXTC-UHFFFAOYSA-N	321.461	5.423	30	1	DKEF	
CN(CCCCC#CC(C)(C)C)Cc1cccc2ccccc12	27703804	BZOWFNZIEBOXSW-UHFFFAOYSA-N	307.481	5.491	30	1	DKEF	
CCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CN	43307694	SIMKRJJNARLOTA-IBGZPJMESA-N	324.553	5.027	30	1	DKEF	
CC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1	96923763	KXMVZGBNPBBFSL-CAOOACKPSA-N	314.241	5.315	30	1	DKEF	
CCCCCCCCCCCCCCCCCCn1ccnc1	116852374	MCIREKWIOYZQCC-UHFFFAOYSA-N	320.565	7.145	30	1	DKEF	
C=C[C@]1(C)C=C2C(=C)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@]2(O)CC1	2356694254	XUVZMOXTCRFGEP-HZEGPAAWSA-N	300.486	5.423	30	1	DKEF	
C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2	38420239	OFWIOMYSQAMADB-HHUCQEJWSA-N	306.490	5.146	30	1	DKEF	biogenic,in-vitro
Cc1nc(Nc2ccccc2)sc1C(=O)/C=C/c1ccccc1	64511897	NVMORWGAHYJZLS-OUKQBFOZSA-N	320.417	5.091	30	1	DKEF	
CCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C	86051979	JWWFBLSDRQEKIB-UHFFFAOYSA-N	322.489	5.593	30	1	DKEF	
C/C1=C\C(=O)C/C(C)=C/C[C@@](C)(CCC(=O)C(C)C)/C=C/C1	105578439	XMRFJFANWJJSCX-UCNVPPAKSA-N	302.458	5.200	30	1	DKEF	
CCCCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527887	XOQDQSOUAQPILG-QGZVFWFLSA-N	314.469	5.650	30	1	DKEF	
CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1	2356467025	AAXYXPIEXPWADQ-QUCCMNQESA-N	304.474	5.136	30	1	DKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O	6495076	FBMAHDGTCDISLJ-PSMQTCRGSA-N	314.469	5.439	30	1	DKEF	
CCCCCCCCCCN[C@H]1CCc2cccc(OC)c2C1	42924037	WVPVYMBXTNVMEC-IBGZPJMESA-N	317.517	5.283	30	1	DKEF	
CCCCCCCCCc1ccccc1OCCN(CC)CC	169327397	SSNBEONHTZETQK-UHFFFAOYSA-N	319.533	5.700	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@@]2(C)CC[C@H]1C	257395972	CJJZEVAUBPFXFN-MCYKXBRJSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCC=CC=CC=C[C@@H]1O[C@@H]1CCCC(=O)O	2356657691	QDMMSQJFRJGCBE-RBUKOAKNSA-N	320.473	5.428	30	1	DKEF	
CC[C@@H]1O[C@H]1CC=CCC=CCCCCCCCCCC(=O)O	2356672752	WKQIFAMQDFHXAL-OALUTQOASA-N	322.489	5.652	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@H]1C=CC=CC=CCCCC(=O)O	2356494861	VFTVUGKTWCHJEC-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
CCCCCCCCCC/N=C(\S)c1cccnc1S	43226621	RULSYUDYGNZFOW-UHFFFAOYSA-N	310.532	5.187	30	1	DKEF	
Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CCC#N)cc1	587629963	BDPYSSHALZLQDR-UHFFFAOYSA-N	312.775	5.392	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]2CC[C@H]1C3	2356687531	SIQMYYRJLSNVEO-WUOIFLIFSA-N	302.458	5.206	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@H]1O[C@@H]1CCCCC	2356690102	MUBAAGOVXHHMCO-PLACYPQZSA-N	318.501	5.741	30	1	DKEF	
CCCCCCCCC(=O)Nc1cccc(-c2ccccc2)c1	43640920	FRWZNUVXQNGFDA-UHFFFAOYSA-N	309.453	6.043	30	1	DKEF	
CCCCCCCCCC[C@@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O	53262293	SHAIGLACVDJUKQ-RVKKMQEKSA-N	312.519	5.391	30	1	DKEF	
Cc1cccc(-c2[nH]c3c(C)cc(Cl)cc3c2[C@H](C)C#N)c1	587624350	HCVVSYHYCKUOEH-CYBMUJFWSA-N	308.812	5.732	30	1	DKEF	
CC[C@H](CC(=O)C=C(C)C)[C@@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@@H]12	2356689353	GGPBAWLYQUDYPI-BOFXEDATSA-N	316.485	5.280	30	1	DKEF	
Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1	1002036	JASULDRJKSUGFU-UHFFFAOYSA-N	324.449	5.114	30	3	DKEF	aggregator
CC1=C(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)C(C)(C)CCC1	95579439	UMFGXNDZXDPZIE-OWKCIBLPSA-N	314.856	6.005	30	1	DKEF	
CCCCCCCO/N=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C	103212494	KGMOVWMQGKWYLX-GOXGXETBSA-N	305.506	6.288	30	1	DKEF	
CCCCCCCC[n+]1ccn(CCCC[Si](C)(C)C)c1	195397196	WLSVKSQBQYJJMW-UHFFFAOYSA-N	309.594	5.255	30	1	DKEF	
Cc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CCC#N)cc1	587630201	HGKGBRPUMNOZRW-UHFFFAOYSA-N	312.775	5.392	30	1	DKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H](C)c2cc(O)c(C)cc21	2356462974	KYQQLZYPEFRXEG-QMYADUOMSA-N	302.458	5.035	30	1	DKEF	
CCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1	26579857	XFUAEWGHLXLENC-UHFFFAOYSA-N	304.524	5.589	30	1	DKEF	
CCCCCCCCn1c(-c2ccc(SC)cc2)cnc1N	66111839	SVUJOZFTQUASGO-UHFFFAOYSA-N	317.502	5.215	30	1	DKEF	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@@]2(C)CC1	70455317	RSZLIDGUVCFNFA-MYGYKHERSA-N	316.485	5.596	30	1	DKEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@@]23CC=C[C@@H]4[C@@H](CO)CC[C@]42C=CC(C)=C3C1	85550167	CTGJWQINKHLSJJ-VTRMHMOVSA-N	310.481	5.200	30	1	DKEF	biogenic,in-vitro
CCCCC[C@H]1C=CC#CCCCCCCCCCC(=O)O1	253636004	SWAJINGSDCMTLB-IBGZPJMESA-N	304.474	5.563	30	1	DKEF	
CCOC(=O)[C@@H](CCCc1cccc(N=[N+]=[N-])c1)c1ccccc1	71319441	ANGAGXWMYSRGST-SFHVURJKSA-N	323.396	5.298	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(CN)CCC1CCCC1	85545022	KWOYHZQGBGLXLM-FVPQRIFUSA-N	301.518	5.160	30	1	DKEF	biogenic,in-vitro
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC[C@H](C)[C@@H]21	2356545460	TWDBGNMKSCXCJO-BFNCPCAZSA-N	304.518	5.748	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cc(F)cc2ccccc12	26675264	TYUZJUKSRYTOJJ-WEVVVXLNSA-N	309.428	5.016	30	1	DKEF	
CC(=O)/C=C/[C@H](CC/C(C)=C/CC/C(C)=C/C(C)=O)C(C)C	29042321	VEYPRHOYJNHVSJ-PDAXXUFBSA-N	304.474	5.446	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CCC(=O)OC1	238757050	MXACVEULIRNOHC-KRZXBLKESA-N	316.485	5.439	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)Cc2cc(co2)CC[C@H]2O[C@@]2(C)CC1	2356491409	JXMYPXXVMMCMHX-RLLQIKCJSA-N	300.442	5.235	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@H](C)[C@@H](O)CC	2356719993	NGLXLVUNVHTCIJ-FYAJOAKPSA-N	310.522	5.397	30	1	DKEF	
C#C[C@@H](O)/C=C/CCCCCCCCCC[C@H](C)CCCC	3801491	SURKFLRAAGNOJW-WIHYEFMVSA-N	306.534	6.264	30	1	DKEF	
CCCCCCCC[C@H]1O[C@H]1CCCC/C=C\CCCC(=O)O	43888661	JWVGYSIFIOWREI-HQJRWBGDSA-N	324.505	5.876	30	1	DKEF	
C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3cccc4ccccc34)[C@@H]21	49110230	FHDKKCYPMOPVOP-YHYVQYDKSA-N	302.417	5.954	30	1	DKEF	
CCN(CC)c1ccc(/C=C/C(=O)c2cccc(N=[N+]=[N-])c2)cc1	299827292	WXAPQYHZWWHGCK-JLHYYAGUSA-N	320.396	5.371	30	1	DKEF	
CC(C)c1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1	315129844	AHPMQHGQQWTVMV-UHFFFAOYSA-N	304.418	5.472	30	1	DKEF	
C=CCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587366159	SUYOFMUVSNELMU-UHFFFAOYSA-N	315.372	5.385	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]23C=C(C)[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)C3	2356631936	AGSHIDBRPZRUMH-GCLMUHHRSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCC/C=C/C(=O)N1CCCC1	85814518	QNXDEBZEUMVFNP-SAPNQHFASA-N	307.522	5.866	30	1	DKEF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CCc1ccoc1	238745612	LOMYUDGGQSZWSD-MUGJNUQGSA-N	300.442	5.190	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	238767647	ZKCPXTHCQPQXIJ-WSTZPKSXSA-N	304.474	5.295	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356464456	KYTKOCVFNCZSSC-UEXGIBASSA-N	318.501	5.685	30	1	DKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)sc1Cl	28824649	PMSGTGDHIIEWER-ZZXKWVIFSA-N	317.624	5.604	30	1	DKEF	
CCCCCCCC/C=C\CCC/C=C/C(=O)n1cccc1	238730701	NSUCVRFWGHUDPG-YNMXRFAKSA-N	301.474	6.162	30	1	DKEF	
C=C(CCC=CC=CCC(C)C)C[C@@H](C)CC(C)=CC(=O)O	2356471469	XQIKRXUJLGQAKM-GOSISDBHSA-N	304.474	5.929	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)OC	2356570199	AOKUBKCGRXTZDV-QTQZEZTPSA-N	320.517	5.765	30	1	DKEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)C(=CO)C(=O)CC[C@@H]32)C1	2356598359	NNZPKJGWSFLBKX-DSFJHFMVSA-N	302.458	5.206	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C)CC(=O)O	2356685880	JSNVJPLVHIOLEM-SQGPQFPESA-N	304.474	5.596	30	1	DKEF	
C=C1C=C2C3(CCCC3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C	2356704562	YQMNDFHNPWQYCO-CJGRYMHTSA-N	314.513	5.360	30	1	DKEF	
CCCCCCCCc1ccc(CCc2ccc[n+](C)c2)cc1	103275280	GDJLEHDORRLVDA-UHFFFAOYSA-N	310.505	5.199	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(SC2CC2)cc1	587919736	UTEQAOYLHPMMAA-UHFFFAOYSA-N	314.837	5.003	30	1	DKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)[C@H]1C[C@@H](CC#N)C1(C)C	963228591	MAABBYTZEBYLFP-MDRHQERFSA-N	324.512	5.134	30	1	DKEF	
C=C1C(=C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	2356430216	PSYHRAYZVNGJFI-DHTLZVBUSA-N	314.469	5.206	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@H]1CC=CCC=CCCCC(=O)O	2356506180	DXOYQVHGIODESM-OALUTQOASA-N	320.473	5.428	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@H]1CCCCCCCC(=O)OC	2356595504	JCJMEMDHUZYVMB-ROUUACIJSA-N	310.478	5.184	30	1	DKEF	
C=C(C(=O)O)[C@@H]1O[C@H]1CCCCC=C(C)CCCCCCC	2356688858	OVTMMIODLAGFRV-ROUUACIJSA-N	308.462	5.262	30	1	DKEF	
CCCCCCCCCCC=CCC=CCCCCC(=O)O	2356741167	QWVZYXRDWKNGMW-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
C=C1[C@@H](C)CCC2=C(CCCC2(C)C)[C@@H]1c1cc(O)ccc1O	3870342	MISNKONIRLZVLE-RNODOKPDSA-N	312.453	5.674	30	1	DKEF	biogenic
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1	13454353	OQGXDKRHMBRZCS-YWYANMBGSA-N	302.458	5.106	30	1	DKEF	
C[C@H](/N=C1\CCCCCN1)c1ccc2sc3ccccc3c2c1	169328101	HUILQRZJXBKCMB-AWEZNQCLSA-N	322.477	5.678	30	1	DKEF	
C=C1CCC=C(C)C[C@H]2OC(=O)C3=C2C(C)(C)[C@@H](CC1)CC3	2356582607	PPAPBWPTYLVCDV-DOTOQJQBSA-N	300.442	5.111	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](C)CC[C@@]23C)O1	2356661203	UBIJKKPHASTKQL-KAERKCPTSA-N	304.518	5.989	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@H](CO)C1	2356726574	XVVRFNKELXTOPV-BWYHRPDPSA-N	302.502	5.050	30	1	DKEF	
C#CCSC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29317077	VLVJSHKHRBLBLN-WKOICIILSA-N	322.514	5.003	30	1	DKEF	
CCCC/N=C(S)/N=N\C1=C(O)c2cccc3cccc1c23	3238269	RZWZXPJHQZLWQZ-VXPUYCOJSA-N	311.410	5.075	30	1	DKEF	
CCCC/N=C(S)/N=N/C1=C(O)c2cccc3cccc1c23	101725148	RZWZXPJHQZLWQZ-FMQUCBEESA-N	311.410	5.075	30	1	DKEF	
CC1=C[C@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CCC(C)=CCC1	1857571427	HACHOOOQCLDTSB-AABGKKOBSA-N	302.458	5.106	30	1	DKEF	
CCCCCCCCC=CC(=O)CCCCCCC(=O)OCC	2356493921	KQGOGACAZUWACN-UHFFFAOYSA-N	324.505	5.766	30	1	DKEF	
Cc1cccc(C#C[C@H](Sc2cccc(Cl)c2)C(C)C)n1	38147824	TVDSOZVAHQCSKS-SFHVURJKSA-N	315.869	5.212	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	69482198	JEGUVXRNDRXUDN-JYBIWHBTSA-N	302.458	5.372	30	1	DKEF	biogenic,in-vitro
C=CC=CCC=CC[C@@H]1O[C@@H]1CCCCCCCCCCC	2356406977	MNOQVNSRLYAHLG-LEWJYISDSA-N	304.518	6.753	30	1	DKEF	
CCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1	36294645	SHSCKELICBAALI-TZIWHRDSSA-N	316.529	6.343	30	1	DKEF	in-vivo
CC#CCCCCCCCc1nc2c(Cl)cnc(Cl)c2[nH]1	587956531	FROCAQZIFCPBDD-UHFFFAOYSA-N	324.255	5.171	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)Cc2cc(co2)CC[C@H]2O[C@]2(C)CC1	2356491408	JXMYPXXVMMCMHX-MISYRCLQSA-N	300.442	5.235	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC	2356619197	XEHUNSCHBCCOJX-FMWKFLBASA-N	318.501	5.685	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	71318891	OGOAAKPRFPKQQC-XUMGDAJGSA-N	316.485	5.542	30	1	DKEF	
CCCCCCC=C(C)CCCCCCCCCC(=O)OC	2356581048	ILAPZQJYKJBGTG-UHFFFAOYSA-N	310.522	6.587	30	1	DKEF	
CCCCC/C=C\C/C=C\CC(=O)/C=C\C=C\CCCC(=O)O	33822373	STWROVCBKOAVDG-DLJQHUEDSA-N	318.457	5.396	30	1	DKEF	
CCCCCC#CC[n+]1ccn(CCCCCCCCC)c1C	66074363	QSFMKQMSKGHULK-UHFFFAOYSA-N	317.541	5.418	30	1	DKEF	
CCCCCCCCC=CCCCCC[C@H]1CCC[C@@H](C)N1	2356748633	MCONQKHTWCXBGX-RTWAWAEBSA-N	307.566	6.774	30	1	DKEF	
C#CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c(CC)cc4[C@H]3CC[C@@]21C	29135453	FNLNZOGBZDRUSL-VLXBDIDVSA-N	322.492	5.450	30	1	DKEF	
C=CCSC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29317067	CCHNVUGUOAMLHI-WKOICIILSA-N	324.530	5.556	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	34614516	BFPAVSSBPLQXJZ-VBSBHUPXSA-N	302.458	5.350	30	1	DKEF	in-man
C=C(C)[C@H]1CC/C(C)=C/CC/C(C)=C/C(=O)C[C@]2(C)O[C@H]2C1	238737537	UCOLQSNNKIYDRU-YBINWXTOSA-N	302.458	5.152	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c(C)c1	299833507	PDGFQTCVMGHHLU-INIZCTEOSA-N	324.445	5.312	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(C)c3C)c(C#N)c2c1	587640878	FQLVARQRBAXFER-CYBMUJFWSA-N	302.421	5.837	30	1	DKEF	
C=CCc1ccc(O)c(OC[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1	2356358566	RMVJYRGKELBJEN-BPQIPLTHSA-N	302.458	5.208	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCc2coc(c2)C[C@@]2(C)O[C@@H]2C1	2356427483	BVIWYRNDJAVSDT-MISYRCLQSA-N	300.442	5.235	30	1	DKEF	
CCCCCC=CCC=C[C@@H]1O[C@H]1CCCCCCCCC	2356690528	AZNAATMZDDJQSS-SFTDATJTSA-N	306.534	6.977	30	1	DKEF	
C=C1CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@H](C)CC[C@@]1(C)[C@H]23	2356794326	HVXAKNMHXDAITP-NKXUHPISSA-N	312.453	5.104	30	1	DKEF	
Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(C(C)C)cc1	95595138	COZXPFDBKURLCG-LPYMAVHISA-N	309.453	5.872	30	1	DKEF	
C=C(CCCCCCCC(=O)OC)C(=O)CCCCCCCC	238761164	BXMKPSKHCVIFQX-UHFFFAOYSA-N	324.505	5.766	30	1	DKEF	
CC(C)=CC(=O)[C@H]1C(C)=CCC[C@@H]1C(C)=CC(=O)CC(C)C	2356639923	IWPQJXFOWKXLSP-QUCCMNQESA-N	302.458	5.056	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC[C@H]12	13384706	RCAHBKAGTYTMES-FQRYWOAUSA-N	300.442	5.277	30	1	DKEF	
C#CCCSc1c(CCCC)c(C)nc2ccc(OC)cc12	84687327	YVRYCFUICQKMDD-UHFFFAOYSA-N	313.466	5.010	30	1	DKEF	
C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(C#N)[C@@H]3CCC(C)=C[C@@H]23)CO1	238730802	VKCJWAYEGOUDLE-JRSUCEMESA-N	311.469	5.190	30	1	DKEF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CCC=C(C)CCC=C(C)C	2356629100	QKVCQXKQUOAHOH-UXHICEINSA-N	306.490	5.094	30	1	DKEF	
CCCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@H]12	44201976	BLCSYQYWZSBVCI-KZNAEPCWSA-N	310.478	5.161	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@H](O)C(C)(C)Cl	140233011	MOARSUKXBXQYKA-CLCGKSRSSA-N	324.936	5.864	30	1	DKEF	
N#Cc1c[nH]c2ccc(-c3ccc(-c4ccccc4O)cc3)cc12	142071579	SHIKGCSDKYOVIU-UHFFFAOYSA-N	310.356	5.079	30	1	DKEF	
CCCCC[C@H]1/C=C\C#CCCCCCCCCCC(=O)O1	169329922	SWAJINGSDCMTLB-FCUDFIOSSA-N	304.474	5.563	30	1	DKEF	
CCCCCCCc1cc(C)ccc1OCCN(CC)CC	169332257	DJVKFUPYIRGMJF-UHFFFAOYSA-N	305.506	5.229	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CC[C@@H](C)C=CC=C(C)C(=O)C1	2356461385	FBCYNTCAJCSDGD-ZSXHRAQDSA-N	302.458	5.008	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)COC(=O)C=C(C)C	2356558626	GUKLNFJOOSUNJB-GGPKGHCWSA-N	302.458	5.215	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]23C=C(C)[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)O)C3	2356631939	AGSHIDBRPZRUMH-OIGVQNGMSA-N	302.458	5.206	30	1	DKEF	
COc1ccc(/C=N/c2nc3c(ccc4ccccc43)s2)cc1	221923	QUCJMSIUGZTZIZ-UDWIEESQSA-N	318.401	5.209	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O	5665458	CPXDKDFWEZFRKT-QFUCXCTJSA-N	314.469	5.439	30	1	DKEF	biogenic
C=CC[C@H](Nc1cc(F)c(F)cc1F)c1ccc(F)cc1F	103208566	BTBXPQUCNVMLDA-HNNXBMFYSA-N	313.269	5.111	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C\CC/C(C)=C\C(=O)C[C@@]2(C)O[C@@H]2C1	148006374	UCOLQSNNKIYDRU-NOFFFOMISA-N	302.458	5.152	30	1	DKEF	
Cc1ccccc1SC1=C(O)C[C@@H](c2ccccc2)CC1=O	299835909	ZQOUZIVEBLDFKB-OAHLLOKOSA-N	310.418	5.003	30	1	DKEF	
CCCCCC=CCC=CCC(=O)C=CC=CCCCC(=O)O	2356452514	STWROVCBKOAVDG-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@H]1C[C@]2(C)COC(=O)C=C(C)C	2356558627	GUKLNFJOOSUNJB-NLWGTHIKSA-N	302.458	5.215	30	1	DKEF	
C#CC=C[C@@H](O)CCCCCCCCCC[C@H](C)CCCC	2356635752	JTABSNPYEJCSKG-NHCUHLMSSA-N	306.534	6.264	30	1	DKEF	
CCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O	100865743	UACBDPBIHHMYBA-DJIZZMMISA-N	318.457	5.230	30	1	DKEF	
CCCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)O	201111725	XUTVYIBVBKBHHN-JWDLLYTKSA-N	318.501	6.607	30	1	DKEF	
C=C(C)[C@H]1CC/C(C)=C/CC/C(C)=C\C(=O)C[C@]2(C)O[C@H]2C1	238750375	UCOLQSNNKIYDRU-GXWVSVBJSA-N	302.458	5.152	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2C(CCC=C(C)C)=COC(=O)[C@@H]12	2356418147	BQLDKSMIEKJTDE-MOPGFXCFSA-N	300.442	5.482	30	1	DKEF	
CC(=Nc1cccc2ccccc12)c1cc2ccccc2oc1=O	2356653192	FWRJVXXDZUZRGV-UHFFFAOYSA-N	313.356	5.087	30	1	DKEF	
CCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587484625	TXBTUUBQVOZZPW-CQSZACIVSA-N	304.430	5.039	30	1	DKEF	
CCCCCCC=CCCCCC=CCc1cc(O)cc(O)c1	2356349058	RBMKZBCHFBGXFK-UHFFFAOYSA-N	316.485	6.284	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)O	2356731648	UVCUJKGIHXMZTR-RAUXBKROSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCCC(=O)[C@H](O)c1cccc(CCC)c1	73159794	KAAGWRNARUZKSL-HXUWFJFHSA-N	304.474	5.382	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C1=C(C)C(=O)[C@](C)(O)O1	136686752	RZTZCYIQYLIOJI-MHLUXIIQSA-N	322.489	5.003	30	1	DKEF	
C=C1CC[C@@H](C)[C@](C)(C=Cc2ccoc2)CC=CC=C1C(=O)O	2356447420	RJQNVNUQHPHMIZ-UZLBHIALSA-N	312.409	5.243	30	1	DKEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(C)=O	2356674214	ZJPLPNZOEWUQNS-MJCUULBUSA-N	318.501	5.072	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](O)CN(CC)CC	73197002	VMYZIFSDEGECHP-FQEVSTJZSA-N	313.570	5.780	30	1	DKEF	
CC(C)=C[C@H]1C/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C1C2=O	137360746	VCFIMWBIRXENPS-RCWXERKTSA-N	310.437	5.040	30	1	DKEF	
C[C@@H](/N=C1\CCCCCN1)c1ccc2sc3ccccc3c2c1	169328099	HUILQRZJXBKCMB-CQSZACIVSA-N	322.477	5.678	30	1	DKEF	
O=C1/C(=C/c2ccccc2Cl)CCc2nc3ccccc3cc21	1857768159	BSEJDMZXTAMQLJ-RVDMUPIBSA-N	319.791	5.101	30	1	DKEF	
C=C1C(=C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356430219	PSYHRAYZVNGJFI-MRXHPDPQSA-N	314.469	5.206	30	1	DKEF	
C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C	2356494017	OTMSOXXKQJJZMK-TUKTXDRWSA-N	304.474	5.452	30	1	DKEF	
O=C1/C(=C\c2ccccc2)[C@H](c2ccccc2)Oc2ccccc21	3126272	HLGKTNUAJOFUMY-SIWPHUPXSA-N	312.368	5.087	30	1	DKEF	
CCCCCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21	85881933	XFGOIZUEQXLEAH-UHFFFAOYSA-N	309.409	5.067	30	1	DKEF	
CCCCCCCCCCCC[C@]1(C)SC(O)=C(C)C1=O	101035458	XZTRYRGUEPIUIM-SFHVURJKSA-N	312.519	6.162	30	1	DKEF	
C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C	2356494015	OTMSOXXKQJJZMK-DCFGKBGTSA-N	304.474	5.452	30	1	DKEF	
C=C1C[C@@H]2C(C)(C)CCC[C@@]2(C)c2cc(O)c(O)c(C(C)C)c21	2356652863	SOQKMLHVEZRJIC-IERDGZPVSA-N	314.469	5.722	30	1	DKEF	
C=CCc1cc([C@H](CC)[C@H](CC)c2ccc(O)cc2)ccc1O	29397757	MGJNOMRQJMKNEV-UXHICEINSA-N	310.437	5.514	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C(=O)[C@@H](C)[C@@H](O)CC	2356752681	JXDKPLUHXBSYLP-LNMJFAINSA-N	308.506	5.318	30	1	DKEF	
C=C(C)[C@H]1CCC2(C[C@H]1CC(C)C)C1CC3CC(C1)CC2C3	44246934	HAUPPHFRMSOIEN-VEOSAVQZSA-N	300.530	6.467	30	1	DKEF	
CCCC/C(CC)=N\Nc1nc(-c2ccccc2)c(C)s1	169330811	QDZJWSMWORRCAT-CYVLTUHYSA-N	301.459	5.487	30	1	DKEF	
C=C(COC(=O)[C@@H](C)CC)[C@H]1CC=C(C)CCC=C(C)CC1	2356671825	MQCIQJPOZOJOPG-PKOBYXMFSA-N	304.474	5.605	30	1	DKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21	59110819	KYQQLZYPEFRXEG-QRCPMIHRSA-N	302.458	5.035	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CCC(=O)OC1	14764897	MXACVEULIRNOHC-DWIQEWEKSA-N	316.485	5.439	30	1	DKEF	biogenic
N#Cc1ccccc1-c1sc2ccccc2c1CC(F)(F)F	45348321	CWJJBFSQUQAJDH-UHFFFAOYSA-N	317.335	5.545	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	100779051	BFPAVSSBPLQXJZ-RSPOEFSDSA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
CCCCCCCCCCCC/C=C/Cc1cccc(O)c1	238777788	ILUREVWUCDSALL-BUHFOSPRSA-N	302.502	6.802	30	1	DKEF	
CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1	2356467026	AAXYXPIEXPWADQ-UYAOXDASSA-N	304.474	5.136	30	1	DKEF	
CC(C)c1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1	40379334	MDDGXIGSJTWPHQ-UHFFFAOYSA-N	305.299	5.493	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc2ccccc2cc1C	587907238	HTUMZVBGXQYEFW-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
C=C1CC[C@H]([C@H](C)COC(=O)c2ccccc2)[C@@H]2C=C(C)CC[C@H]12	2356422095	FNKDWYBLURKAMD-CWJKEVGVSA-N	324.464	5.418	30	1	DKEF	
C=CC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	13557462	SEPBCCDSJHIFBO-NJFMWZAGSA-N	316.529	6.681	30	1	DKEF	
C=C(COC(=O)C(C)=CC)[C@@H]1CC=C(C)CCC=C(C)CC1	2356440895	VGDNXVJIUATSSW-IBGZPJMESA-N	302.458	5.525	30	1	DKEF	
CCCCCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12	14945855	OCQOWMWCDNLMCO-UHFFFAOYSA-N	323.440	5.146	30	1	DKEF	
O=C(CCCCCCS)Nc1cccc(-c2ccccc2)c1	13609365	VJSUVWGNKFMQET-UHFFFAOYSA-N	313.466	5.172	30	1	DKEF	in-vivo
CCCCCCCCCCCCC(=O)CC(=O)CCCCC	85663652	RPQVHNSWIOVYEA-UHFFFAOYSA-N	310.522	6.406	30	1	DKEF	endogenous,in-man
CCCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587404819	ZTVHUXBCYIKPOB-IBGZPJMESA-N	303.446	5.052	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3c[nH]c4cc(F)ccc34)[nH]c12	587624788	ROLAFCRSJDEOKE-UHFFFAOYSA-N	323.758	5.289	30	1	DKEF	
CCCCCCCCc1nccnc1Sc1ccccc1	44146049	KGQCBIZAFKZZQC-UHFFFAOYSA-N	300.471	5.531	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@@H]13)[C@]2(CN)CCC1CCCC1	2356356077	KWOYHZQGBGLXLM-FFRPWAFZSA-N	301.518	5.160	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OC)c1ccoc1	2356479274	KACDPLJNYFGHRC-QEUVDIPISA-N	316.485	6.156	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545431	JKTCVURCUCFDGC-VTSISHATSA-N	302.502	5.192	30	1	DKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356733532	BQTTYKVRRLHMQQ-ZWRWFBNESA-N	300.486	5.400	30	1	DKEF	
COc1ccc(/C=C/C(=O)CC[C@@H]2C(C)=CCCC2(C)C)cc1	40406636	YOLUJTCIWNSDAP-JRMCHAMMSA-N	312.453	5.440	30	1	DKEF	
CCCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404624	GGKNTQMBQCBFGH-MRXNPFEDSA-N	317.473	5.442	30	1	DKEF	
CCCCCCCCC=CCCCCCC[C@H](O)C(=O)OC	2356573068	YURWZDJEVHQYGV-SFHVURJKSA-N	312.494	5.168	30	1	DKEF	
C=C1[C@H](C)CCC2=C(CCCC2(C)C)[C@@H]1c1cc(O)ccc1O	3870341	MISNKONIRLZVLE-ZUOKHONESA-N	312.453	5.674	30	1	DKEF	biogenic
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@H]1C3	85989110	DWTRNJFPDXIFSY-HWMQIADMSA-N	316.485	5.129	30	1	DKEF	in-man
CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1	169370877	OQGXDKRHMBRZCS-ODNUSGDOSA-N	302.458	5.106	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2cccc(F)c12	587633293	YJMNSJXWDCFXNR-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CC[C@H](C)[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963197134	YIABNWONYZZDQY-WTOYTKOKSA-N	318.464	5.071	30	1	DKEF	
CCCCCCCCc1cccc(CCCCCCCC)[n+]1C	95584429	RGJPVXZRANDMOK-UHFFFAOYSA-N	318.569	6.317	30	1	DKEF	
CCC[P+](CCC)(CCC)CC1OCc2ccccc2CO1	4903007	KQTCSLODOUVUCG-UHFFFAOYSA-N	323.437	5.307	30	1	DKEF	
CCC(/C=C/c1ccccc1)=N/N=C(/C=C/c1ccccc1)CC	5849357	IVCNYXRCPLLZKP-OUIYVGKZSA-N	316.448	6.030	30	1	DKEF	
CCCCCCCC[C@H](CCC/C=C/C(=O)O)CCC(C)C	95914048	OIFXILUGXOBHRT-LBKOFNPBSA-N	310.522	6.601	30	1	DKEF	biogenic,in-vitro
CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC=C(C)C(=O)C1	143295084	AAXYXPIEXPWADQ-LZXFPAALSA-N	304.474	5.136	30	1	DKEF	
CCCCCCCCCCc1nc(N(C)C)c(C)c(C)c1O	299831170	NRVYEVNFLXWFKR-UHFFFAOYSA-N	306.494	5.153	30	1	DKEF	
CCCCc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1	587899065	YQPKCYHMHUVDIS-UHFFFAOYSA-N	312.840	5.285	30	1	DKEF	
O=C(C=Cc1ccc2ccccc2c1)c1ccc2ccccc2c1	2356444841	KVHPQSLLACRXKD-UHFFFAOYSA-N	308.380	5.889	30	1	DKEF	
N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cs1	26405	CRDUPEZGPAEXIK-UHFFFAOYSA-N	324.474	5.242	30	1	DKEF	
C=C[C@@H](C)OC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29317344	YJODALGKMRIMFY-PNPUQEMFSA-N	322.489	5.228	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)NC1CCCC1	43664445	AQMKNQJYMDENMS-UHFFFAOYSA-N	323.565	6.527	30	1	DKEF	
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2	96914039	SPSDMXNIKLRSSZ-FRYIKTPZSA-N	304.474	5.066	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c2ccccc12	587917958	WTBGFKGLEQMFAE-UHFFFAOYSA-N	310.755	5.041	30	1	DKEF	
C=C1CC[C@]2(C)[C@H](CC[C@]34C[C@H](C(=O)O)[C@H](CC[C@H]32)C4)C1(C)C	5839350	NMZOPNLCOUYALZ-HGWRGTDWSA-N	316.485	5.286	30	1	DKEF	
CCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21	13557647	XMHGCYFBOBAPIQ-QZTJIDSGSA-N	324.464	5.349	30	1	DKEF	
C=C1C=C2C=C[C@H]3[C@@H](CC[C@]4(C)[C@H](C(C)C)CC[C@H]34)[C@@]2(C)CC1	261494695	YUDUQGLCBDGGNA-UKIRVEGOSA-N	310.525	6.554	30	1	DKEF	world
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12	36451588	RCAHBKAGTYTMES-XBHYWXHNSA-N	300.442	5.277	30	1	DKEF	
CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C	101208827	YBDAWFPAGARINU-ZYPHALJASA-N	314.469	5.318	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C/CC/C(C)=C\CC[C@]2(C)O[C@@H]2C1	169354260	OEPTXZKKXAKLNP-OEKNAGKGSA-N	302.458	5.152	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@]2(C)O[C@@H]2C1	2356626890	NPKDOBIAPZDTFU-UEDWAMCQSA-N	304.474	5.184	30	1	DKEF	
CCCCCCCCCCCC(=O)c1coc2ccccc12	404313615	YHKPWSXWISHUMP-UHFFFAOYSA-N	300.442	6.536	30	1	DKEF	
C=C1C=CC(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3C=C1C)O2	1857742400	WKMBMCLZAODHON-YEJXKQKISA-N	310.437	5.053	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC=O)CCC[C@@]23C)C1	2356558027	JXPKBFUNSZASSN-ONUIULTDSA-N	316.485	5.295	30	1	DKEF	
O=C(C1=C(O)/C(=C/c2cccc(F)c2)CCC1)c1ccccc1	473093474	UNIJDAYNSOHXLN-FOWTUZBSSA-N	308.352	5.088	30	1	DKEF	
CCCCCCC=CCC=CCCCCCCCCC(=O)O	2356328572	BYHLDPSVWJCXEG-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(NC=O)[C@@H]2CCC(C)=C[C@@H]12	2356448262	WMAHNGKKCCZVIS-BURNTYAHSA-N	315.501	5.176	30	1	DKEF	
C=C(C(=O)O)[C@H]1O[C@@H]1CCCCC=C(C)CCCCCCC	2356688857	OVTMMIODLAGFRV-QZTJIDSGSA-N	308.462	5.262	30	1	DKEF	
CC[C@H](C)C(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29254779	USOCFWWCAGLULU-CKYWJGIQSA-N	308.506	5.726	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCC	111337146	CCXNGHAFWSFYNV-JOCHJYFZSA-N	310.610	8.684	30	1	DKEF	
C=CCCCC=CCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCC	2356607075	OWWYHURZCFQVJK-XSDIEEQYSA-N	318.501	5.741	30	1	DKEF	
C=C1CC[C@@H]2[C@]3(C)C[C@@H]3CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC	238751019	KAVIMIJQPMSPSK-JSBKTRKQSA-N	316.485	5.295	30	1	DKEF	
N#Cc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2cccc(F)c12	587635306	JTYJPXIZUQGHIF-UHFFFAOYSA-N	312.347	5.513	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2=CCCC2)c1	587905041	JALGMHUXOCYTTN-UHFFFAOYSA-N	308.808	5.316	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1CC=CCCCCCCCCCC(=O)O	2356472023	IQTLUAOJSNPZIR-OALUTQOASA-N	324.505	5.876	30	1	DKEF	
CCCCCCCN(CC)C/C=C/CCc1ccc(Cl)cc1	103242415	NVODJKPZVVTZTH-DHZHZOJOSA-N	321.936	6.121	30	1	DKEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3	198396296	JIAKZIZZTWHJAI-YQXATGRUSA-N	302.458	5.206	30	1	DKEF	
C=C1CC[C@@H]2C(=C)[C@H](C)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356677344	PQEUVMQCADMHBA-LKRGOLFISA-N	316.485	5.461	30	1	DKEF	
CCCCC/C=C\C[C@@H]1C(=O)C=C/C1=C/C=C/CCCC(=O)O	169622170	YSKQXUAGHQCEPJ-PRBCLIIHSA-N	316.441	5.006	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)sc2ccccc12	587920551	HOGRIEUNHWLOLH-UHFFFAOYSA-N	312.821	5.272	30	1	DKEF	
CCCCCCCCCCCCOc1cccc(C(=O)NO)c1	1857745627	UMHMFZIRHXTVQB-UHFFFAOYSA-N	321.461	5.105	30	1	DKEF	
C=CCCCC[C@H](C)CCCCCC#CCC[C@@H](OC)C(=O)O	14490774	QVPPXGQQEKCQFT-RBUKOAKNSA-N	322.489	5.203	30	1	DKEF	biogenic
C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)c1ccc(O)c(O)c1	31457342	ZBZZDHDWRSFLAY-LRJKXPEMSA-N	314.469	6.014	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	34614514	BFPAVSSBPLQXJZ-GSEOLPGOSA-N	302.458	5.350	30	1	DKEF	in-man
O/N=C/CCC/C=C\CCCCCCCCc1cccnc1	138572933	OYNUMEXFRUTOSB-ILKQPYRNSA-N	302.462	5.541	30	1	DKEF	
C/C1=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)C(=CC2=O)C1	140221278	XRJHEOJYSXFNPW-HMNNTPEWSA-N	310.437	5.184	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)C1	27643378	ZDKRUBUMOILNFK-MFZGXCKPSA-N	316.485	5.295	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	69482202	YGBZFOQXPOGACY-MJSMAQIFSA-N	302.458	5.372	30	1	DKEF	biogenic,in-vitro
C#CCn1c(/C=C/CCCCCCCC)cc(=O)c2ccccc21	71281890	YJPSFBZFMIFBNB-SDNWHVSQSA-N	321.464	5.399	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2scc(C)c2c1	587921150	VKKFNEUHDHGIMM-UHFFFAOYSA-N	312.821	5.272	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(C(F)(F)F)cc2[nH]1	587956432	BRYDQGSHPMAIBW-UHFFFAOYSA-N	322.374	5.488	30	1	DKEF	
CCCCCC=CC=CC(=O)CCCCCCCC(=O)OC	2356421862	XOSMLGFHFPGNQV-UHFFFAOYSA-N	308.462	5.152	30	1	DKEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=CO)C(=O)CC[C@@H]32)C1	2356598358	NNZPKJGWSFLBKX-CBFGRJNTSA-N	302.458	5.206	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1	2356615031	RZTZCYIQYLIOJI-VPCSNGCSSA-N	322.489	5.003	30	1	DKEF	
O=C1C=C(/C=C/[C@@H]2C=CC=CC2)C[C@@H](c2ccc(Cl)cc2)C1	36388352	FXCUPKLHVBMFQS-YOBDTOFLSA-N	310.824	5.401	30	3	DKEF	
C=CCCCC[C@@H](C)CCCCCC#CCC[C@H](OC)C(=O)O	14490776	QVPPXGQQEKCQFT-MOPGFXCFSA-N	322.489	5.203	30	1	DKEF	biogenic
CCCCCCCC[C@H]1S[C@H]1CCCCCCCC(=O)O	43598668	DHJUGHFMUPDPHT-SJORKVTESA-N	314.535	6.036	30	1	DKEF	
CCCCCCC#CCCCCC#CCCCCCC(=O)O	102182564	GXBKUEOGUICUMG-UHFFFAOYSA-N	304.474	5.559	30	1	DKEF	
C=C[C@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)C1	238765419	ZDKRUBUMOILNFK-RJQCYMMPSA-N	316.485	5.295	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)cc(C)c2[nH]1	587956385	AAVHLVWQBRIOJH-UHFFFAOYSA-N	302.849	5.431	30	1	DKEF	
CCCCCCCCC=CCC=CC=CC(=O)CCCC(=O)O	2356595812	ULMVEQWNDGUUBR-UHFFFAOYSA-N	320.473	5.620	30	1	DKEF	
CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=Cc1ccoc1	2356712638	JPMIIVCZMUYZRA-CVAIRZPRSA-N	314.425	5.156	30	1	DKEF	
CCCCCCCCCCCCCCCCCCc1ccco1	44359300	LJLKMTOXPHGJMQ-UHFFFAOYSA-N	320.561	8.084	30	1	DKEF	
CCCCCCCCCCOC(=O)c1ccc(OC)c(OC)c1	139498221	HHLKCNIWLATOTQ-UHFFFAOYSA-N	322.445	5.001	30	1	DKEF	
CON=C[C@@H](C)CCCCCCCCCCc1cccnc1	2356404794	XBNYSHFQNGMOSV-SFHVURJKSA-N	304.478	5.403	30	1	DKEF	
CCCCCCCCCCCCCCCC=CCCC(=O)O	2356571236	LZBCJAXGJUWVGF-UHFFFAOYSA-N	310.522	6.889	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)CC=C(C(=O)O)CC[C@@H]3[C@@H]12	2356632599	PFAVBDISXGWGPS-WUOIFLIFSA-N	302.458	5.206	30	1	DKEF	
C=C[C@H](C)C=CC[C@@H]1CCC[C@@H]2[C@@](C)(CC(=O)O)CCC[C@]12C	2356727992	VQKOAJCOSNQSOU-QOLKULSZSA-N	318.501	5.842	30	1	DKEF	
CC(C)(C#N)C[C@H]1[C@@](C)(C#N)CC[C@H]2C(C)(C)CCC[C@@]21C	1772614290	POFYXFPNOZPKAI-FEHORTKBSA-N	300.490	5.699	30	1	DKEF	
CCCCCCCCCCCCCC=CCC=CCCC(=O)O	2356826449	HXJAKZFPMQDMKS-UHFFFAOYSA-N	322.533	7.055	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@H]2N1	2356873854	YJMSQMBPLUQBGN-CEXWTWQISA-N	307.522	5.397	30	1	DKEF	
COc1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1	27554132	UIDIQFLDNBTXLZ-LTGZKZEYSA-N	314.384	5.119	30	1	DKEF	
C=C(C)n1c(-c2ccc(OC)cc2)nc2c3ccccc3ccc21	27708688	RTRDSKOFRFIBHN-UHFFFAOYSA-N	314.388	5.356	30	1	DKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C)CC[C@]4(C=C)[C@H]3CC[C@@]21C	28950311	CBKGGDSLJHUJSV-LLINQDLYSA-N	322.492	5.036	30	1	DKEF	
CCCCCCCCCCCCSCC(=O)C(F)(F)F	36079992	NACMLRDTSWENRZ-UHFFFAOYSA-N	312.441	5.772	30	1	DKEF	in-vivo
CN(Cc1cccc2ccsc12)/N=C\c1ccc(Cl)cc1	6018706	BEPNDRKIBJSCCI-ODLFYWEKSA-N	314.841	5.021	30	1	DKEF	
CCCCCC/C=C/CCCCOC(=O)c1ccc(O)cc1	115696233	WRTCETBKBCKSPU-BQYQJAHWSA-N	304.430	5.246	30	1	DKEF	
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1	143327927	TXCBWKPROQJBIC-LFYBBSHMSA-N	310.368	5.067	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c([C@@H](C)C#N)c2c1	587640984	HUCUESSUYSCOOD-KBPBESRZSA-N	320.411	6.115	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC[C@@H](C)C(=O)CC=C(C)C	2356379566	ZDDXFQXJFFBYPQ-QUCCMNQESA-N	306.490	5.382	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCC=CCCCCC(C)C	2356794839	LMEBBHMUUXVKHW-JOCHJYFZSA-N	318.545	6.430	30	1	DKEF	
C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21	28571732	NLWIJACRNBYWAM-UHFFFAOYSA-N	321.489	5.860	30	1	DKEF	
CCCCCCCCCCCCCCC(=O)OC1CCCCC1	49756497	LDGCLFIGEDVJAN-UHFFFAOYSA-N	324.549	6.954	30	1	DKEF	
COc1cccc2c1CCC(=O)/C2=C/c1ccc(C(C)(C)C)cc1	95571914	NOJNEJBGIYTQNP-XMHGGMMESA-N	320.432	5.049	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12	169290581	RCAHBKAGTYTMES-HCRRGEPLSA-N	300.442	5.277	30	1	DKEF	
C#C[C@@H](O)CCCCCCCCCCCC[C@H](C)CCCC	14591173	HTNYAKWOWALLGI-NHCUHLMSSA-N	308.550	6.488	30	1	DKEF	biogenic
CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)[C@]2(C)CCc1ccoc1	2356464880	DFYBEQDYTYLVGX-GEALJGNFSA-N	300.442	5.190	30	1	DKEF	
CO/N=C\[C@H](C)CCCCCCCCCCc1cccnc1	14515679	XBNYSHFQNGMOSV-TVJQZGFISA-N	304.478	5.403	30	1	DKEF	
C[C@H](C=O)[C@H]1CC[C@@H]2/C(=C/C=C3CCCCC3)CCC[C@@]21C	26648394	SGTFAHRBCPYCAI-JAJFNVQVSA-N	300.486	5.855	30	1	DKEF	
CCCCCCCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1	367729160	FLBSCVODOFZYJW-UDWIEESQSA-N	318.464	6.026	30	1	DKEF	
Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)s1	473086940	DLLHBQICIXUZCV-NTCAYCPXSA-N	310.418	5.319	30	1	DKEF	
C=C(C)c1ccc(C)c2oc3cc(CCCCC)cc(O)c3c12	13434263	NAGBBYZBIQVPIQ-UHFFFAOYSA-N	308.421	6.366	30	1	DKEF	biogenic
C=C(COC(=O)[C@H](C)CC)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	238779643	GMRRORSXMXBBIP-XUMLPFHTSA-N	304.474	5.295	30	1	DKEF	
CCc1ccccc1SC1=C(O)C[C@@H](c2ccccc2)CC1=O	299834279	RTURZJNRQRVLPN-MRXNPFEDSA-N	324.445	5.257	30	1	DKEF	
N#Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(Cl)cc1	587628023	GMEIJFITAHNMIU-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCCCCCCCCC	2356306633	HVQYKJVJIUKLMD-OAQYLSRUSA-N	306.534	6.408	30	1	DKEF	
O=C1C=C(c2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)C1	36389329	RYCJENSQTZVSRO-CYBMUJFWSA-N	318.750	5.148	30	3	DKEF	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CCCc2ccccc21	26832796	QYMKFFZJTQIYEN-GXDHUFHOSA-N	317.215	5.596	30	1	DKEF	
CCCCCCCCCNc1ncc(-c2ccc(Cl)cc2)[nH]1	72108201	ZDWLPIFFNNZFFN-UHFFFAOYSA-N	319.880	5.893	30	1	DKEF	
CC[C@@H](C)/C=C\C=C/C=C\C(O)=C/C(=O)C(Cl)(Cl)Cl	100308104	XOJPDOWNAJBCPS-GMYFABOPSA-N	323.647	5.082	30	1	DKEF	in-vitro
C=C(C)[C@H]1CC(=O)/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O[C@@H]2C1	195487802	OEPTXZKKXAKLNP-RGTITBRLSA-N	302.458	5.152	30	1	DKEF	
CCCCC/C=C/CCCCCCCCC[C@@]1(C(=O)OC)CO1	26268693	AGWCPYCUFNSEBN-DUIUGDAFSA-N	324.505	5.576	30	1	DKEF	
COc1ccc(C(=O)/C(=C\c2ccccc2)c2ccccc2)cc1	27550823	UIDIQFLDNBTXLZ-PGMHBOJBSA-N	314.384	5.119	30	1	DKEF	
CCCCCCCC[C@H]1C[C@@H]1C/C=C\CCCCCCC(=O)O	43910568	GEPJMQFOHDPLSC-BDRZJWEDSA-N	322.533	6.745	30	1	DKEF	
CCCCCCCCCSC1=CC(=O)c2ccccc2C1=O	95589960	MDCOCLWREZNJHF-UHFFFAOYSA-N	316.466	5.433	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C	238735374	JEGUVXRNDRXUDN-PIKOESSRSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
C=C1C[C@@H]2C[C@H](C1)CC1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587529000	HGMJGLRUXDNMQP-XVQYUUQNSA-N	322.448	5.036	30	1	DKEF	
C=C1CC[C@H]2[C@]3(C)C[C@@H]3CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC	34424587	KAVIMIJQPMSPSK-NQGMDDLMSA-N	316.485	5.295	30	1	DKEF	
CCCCCCCCCCCC[C@@H](CC)CCCCC(=O)O	73351161	OUOJKSCAHHOPME-LJQANCHMSA-N	312.538	6.969	30	1	DKEF	
C=C(C)C1=C2C/C(C)=C/CC/C(C)=C/CC[C@](C)(O2)[C@@H](O)C1	238777073	IRCRXYQGZNICPX-IOGCSYSISA-N	302.458	5.213	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC	2356422211	JTSVQVYMBXVLFI-QZTJIDSGSA-N	310.478	5.184	30	1	DKEF	
CC(C)=Cc1cc(C)c2c(O)cc(C)c3c2c1C(C)=C(O)C3=O	6521857	JCTYRKCPZLZPOT-UHFFFAOYSA-N	308.377	5.071	30	1	DKEF	biogenic
CSc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	6898763	LGQNQTIOCRYYHB-RUDMXATFSA-N	323.244	5.611	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C	13401856	XSMNGDCOAWRVBS-MWRQYBNOSA-N	304.474	5.596	30	1	DKEF	
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(N=[N+]=[N-])c1	29392154	NJYUPTWFMVKVAG-HOTGVXAUSA-N	311.385	5.727	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1	43067551	OQGXDKRHMBRZCS-CAPKMUHJSA-N	302.458	5.106	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23	85547328	KZBCEECWPNSEIJ-GPBSYSOESA-N	300.486	5.497	30	1	DKEF	biogenic,in-vitro
COc1ccc(/C(=N/c2ccccc2)Nc2cccc(C)c2)cc1	96914211	TYENXRYWYAIOSE-UHFFFAOYSA-N	316.404	5.194	30	1	DKEF	
CCCCCCCCCCC/C=C\C[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CC	141327279	QKTHTQIXAOUOKJ-QIDQEWRLSA-N	322.533	6.189	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)c(C)c3)c(C#N)c2c1	587642283	MNTKKKAIUOSEGE-CYBMUJFWSA-N	302.421	5.837	30	1	DKEF	
C=CCc1ccc(OCCCCCCCCCC)c(OC)c1	1857749712	ARKBULSFLDDTOY-UHFFFAOYSA-N	304.474	5.943	30	1	DKEF	
CCCCCCCCC=CCC=CCCCCCCC(=O)O	2356519355	XUJWOMMOEOHPFP-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
Cc1cccc(-c2ccccc2)c1-c1nc2ccc(C#N)cc2[nH]1	586879981	VYQRXJFDQGAAFM-UHFFFAOYSA-N	309.372	5.077	30	1	DKEF	
C=C[C@](C)(CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C)OC	2356340695	VRVYZZJPEDVTBX-SSSFQFABSA-N	304.518	6.157	30	1	DKEF	
CCCCCCCCn1ccc(=NC[C@@H](CC)CCCC)cc1	42967127	WPBTUELOVPJSCU-FQEVSTJZSA-N	318.549	5.966	30	1	DKEF	
C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1	59043303	RTHZGXDDKDOBFV-UXNQKTKSSA-N	319.861	5.442	30	1	DKEF	
CCCCCCC[C@@]1(c2cccc(Cl)c2)OC(C)(C)OC1=O	84672167	NGDNOLDIJXVHKH-SFHVURJKSA-N	324.848	5.205	30	1	DKEF	
CCCCCC#CC[N+]1(CCCCC[Si](C)(C)C)CCCC1	195392826	JNDZHKZNFLTAMN-UHFFFAOYSA-N	322.633	5.689	30	1	DKEF	
COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(C(C)(C)C)cc1	95574686	NSUYUJRLHNIBHZ-DEDYPNTBSA-N	320.432	5.049	30	1	DKEF	
CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O	102182016	YNVYKJQCWARJFA-SHDWVJIKSA-N	304.474	6.217	30	1	DKEF	
C=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C	3819455	SAKKFOGROINQKM-DAEMFEISSA-N	316.485	5.295	30	1	DKEF	
C=C(CCCCC)c1c(C)[nH]c2cc(OC)c(Cl)cc2c1=O	64548502	AFXIGYAMVDCBEW-UHFFFAOYSA-N	319.832	5.092	30	1	DKEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC	100293594	WZOLXZVFYDHGLR-CUUFJFTBSA-N	314.557	8.098	30	1	DKEF	
CCCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527886	XOQDQSOUAQPILG-KRWDZBQOSA-N	314.469	5.650	30	1	DKEF	
C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12	587629330	KTDPOEGELVTZNQ-SECBINFHSA-N	316.738	5.394	30	1	DKEF	
C=CCC(C)(C)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587954526	YQJXBKLDFHTNLW-UHFFFAOYSA-N	308.450	5.568	30	1	DKEF	
CCCCCCCCCCCC=CCCCC1=C[C@H](C)OC1=O	2356501879	PYRUZNPZTYDOPI-IBGZPJMESA-N	320.517	6.506	30	1	DKEF	
C=C(CCCCCCCC)C(=O)CCCCCCCC(=O)OC	86050960	AWMXPBUJOVHPKE-UHFFFAOYSA-N	324.505	5.766	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CO1	100051013	DDHJMUWKDMGQFH-VFCOFNOGSA-N	324.549	6.439	30	1	DKEF	
C=CC=CCC=CC[C@H]1O[C@H]1CCCCCCCCCCC	2356406979	MNOQVNSRLYAHLG-RTWAWAEBSA-N	304.518	6.753	30	1	DKEF	
CCCCCCCCCC[C@@H](C)Nc1ccc(C(=O)O)cc1	43706239	JYKPLFBDBCGSKA-MRXNPFEDSA-N	305.462	5.716	30	1	DKEF	
C/C(=C\C=N\O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	45353318	PCWLLZGPLJKUCP-YONIGJDUSA-N	309.538	6.832	30	1	DKEF	
CCCCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1CCCC(=O)O	169622185	ZLXLLWHVBPUBML-MNOHRBOLSA-N	316.441	5.006	30	1	DKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)C(=O)OC	238760847	GFOMPUPZLBFYDF-NWUDTAHTSA-N	306.490	5.375	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(C)c1	587913934	OSDOEIKYNWYJLB-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CC[C@H]1C(C)(C)CCC[C@]1(C)O	2356576155	PLLHWMYBSLKKMY-IHPCNDPISA-N	308.506	5.007	30	1	DKEF	
C#CC=C[C@H](O)CCCCCCCCCC[C@H](C)CCCC	2356635753	JTABSNPYEJCSKG-RTWAWAEBSA-N	306.534	6.264	30	1	DKEF	
CC(C)=CCC[C@@H]1O[C@@H]1[C@@H]1CC[C@](C)(C#N)[C@H]2CCC(C)=C[C@H]21	2356667822	QMURQCQTEBBJJK-ZZAJFKAYSA-N	313.485	5.413	30	1	DKEF	
C=C1C=C2C=C[C@H]3[C@@H](CC[C@]4(C)[C@H](C(C)C)CC[C@H]34)[C@]2(C)CC1	95618618	YUDUQGLCBDGGNA-YPEXMJEGSA-N	310.525	6.554	30	1	DKEF	world
CCCCCCCCCC[C@@]1(C)SC(O)=C(CCC)C1=O	101386901	NZYOXPYKIYUHBP-GOSISDBHSA-N	312.519	6.162	30	1	DKEF	
CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)OC	5820087	HUDBAHZLUKDZOP-ZQHUEGGHSA-N	308.462	5.152	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@](C)(C#N)[C@@H](C)[C@H]3CC[C@H]4[C@@H]([C@@H]1CC[C@]4(C)C#N)[C@H]23	38883054	RHKOYGALRXPRJC-FCPIPNEISA-N	324.512	5.411	30	1	DKEF	
CCCCCCCCCCCCCCCCCc1ccco1	44359295	ZDPKHSYNGVAHHN-UHFFFAOYSA-N	306.534	7.694	30	1	DKEF	endogenous,in-man
C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3cccnc3)cccc12	299826388	HCKMEAMVQITGLZ-ZJOUEHCJSA-N	318.464	5.241	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c([C@@H](C)C#N)c2c1	587642077	LUBRVZQPSWECSK-CABCVRRESA-N	302.421	5.975	30	1	DKEF	
C[C@@H]1C[C@@H]2C[C@](C)(C#N)[C@H](C)[C@@H]3CC[C@@H]4[C@@H]([C@@H]23)[C@@H]1CC[C@]4(C)C#N	2356471561	RHKOYGALRXPRJC-AAEWBSJKSA-N	324.512	5.411	30	1	DKEF	
C=C(c1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccccn1	169324680	QNZRUJUQNGWGPM-FQEVSTJZSA-N	305.808	5.580	30	1	DKEF	
C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(C)=O)CCC[C@]12C	238757526	ZJPLPNZOEWUQNS-ALGQRKQJSA-N	318.501	5.072	30	1	DKEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H]3CC/C(C)=C/CC/C(C)=C/C[C@H]12	238778017	BUTOTXUVGUJQQA-ARSZERKQSA-N	314.469	5.357	30	1	DKEF	
C=C[C@@](C)(O)C=CC=C(C)CCC=C(C)CC(=O)CC(C)C	2356377507	BWVYDPUDOCVKRW-HXUWFJFHSA-N	304.474	5.158	30	1	DKEF	
CCCCCCCCCCC=CCCCc1cc(O)cc(O)c1	2356414843	RWHCLPULTXTANR-UHFFFAOYSA-N	318.501	6.508	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1ccc(F)c2ccccc12	26675092	VPEGAKBPHLFGCR-WEVVVXLNSA-N	309.428	5.016	30	1	DKEF	
C#CC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C	96914040	BAUKPUHJARMXAN-FYZZASKESA-N	300.486	5.500	30	1	DKEF	
O=C(/C=C/c1ccnc2ccccc12)c1cccc2ccccc12	1857630250	YFPGYLKTVUSYIW-OUKQBFOZSA-N	309.368	5.284	30	1	DKEF	
CCCCCCCCCCSc1ncnc2c1ncn2CC	95603837	HOPBTZPJGZXSRV-UHFFFAOYSA-N	320.506	5.079	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC[C@H]12	169290579	RCAHBKAGTYTMES-XMPKSJDBSA-N	300.442	5.277	30	1	DKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C=O)[C@]2(C)CC[C@H]1C3	2356711889	DZHQJYPZCULUJU-LEKSSAKUSA-N	300.486	5.545	30	1	DKEF	
CC1=C(CCCCCC(C)C)c2[nH]c3ccccc3c2C(=O)C1=O	13383305	DFUKYENOHDYPTJ-UHFFFAOYSA-N	323.436	5.313	30	1	DKEF	biogenic
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C	33967735	YGBZFOQXPOGACY-YDIJZAQFSA-N	302.458	5.372	30	1	DKEF	
C/C1=C/C=C(\C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1	169369398	KBVHBTUQNQIBFR-JDPGVFRLSA-N	304.474	5.088	30	1	DKEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C[C@@H]3CC/C(C)=C\CC/C(C)=C/C[C@H]12	238778027	BUTOTXUVGUJQQA-DHGBUGLMSA-N	314.469	5.357	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C	238782161	GIIIIBWHLPJTBU-XGWNGLFJSA-N	306.490	5.094	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc4ccccc4o3)c(C#N)c2c1	587643087	QXOWZPCPAVRRGK-CYBMUJFWSA-N	314.388	5.966	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)c(C)c(C)c(C)c1C	587899405	COICCNYTPYYFLW-UHFFFAOYSA-N	312.840	5.291	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]21C	2356551417	FHQUKAJSXNCFAA-JYRKZWEQSA-N	316.485	5.461	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	34614520	BFPAVSSBPLQXJZ-MTFMMBMASA-N	302.458	5.350	30	1	DKEF	endogenous,in-man
CCCCCCCCn1ccc(=NC[C@H](CC)CCCC)cc1	42967129	WPBTUELOVPJSCU-HXUWFJFHSA-N	318.549	5.966	30	1	DKEF	
CCCCCCCCCCCCCCOc1ccc(CO)cc1	136349680	GDXIZAKAFQCMOI-UHFFFAOYSA-N	320.517	6.259	30	1	DKEF	
CCCCCC(=O)C=CC=CCCCCCCCC(=O)OC	2356516740	HUDBAHZLUKDZOP-UHFFFAOYSA-N	308.462	5.152	30	1	DKEF	
CCCCCCCCCCCCCCCCCC[P@@H](=O)O	43100270	LKRQLONRWRKSFO-UHFFFAOYSA-N	318.482	6.715	30	1	DKEF	
C=C[C@@](C)(O)/C=C/C=C(\C)CCC/C(C)=C\C(=O)C=C(C)C	101624107	VIRYEZHLSRFWIZ-IAHQKOGESA-N	302.458	5.078	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)ccc1O	14855796	FBMAHDGTCDISLJ-NOOVBMIQSA-N	314.469	5.439	30	1	DKEF	biogenic
C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1	101220336	JBCSKFKLXZHIIW-UXNQKTKSSA-N	319.861	5.442	30	1	DKEF	
CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O	102182005	KSDMISMEMOGBFU-SPOHZTNBSA-N	306.490	6.441	30	1	DKEF	
N#Cc1c(-c2ccccc2Cl)[nH]c2cc(Cl)c(F)cc12	587628079	HJFOETFMNVLDIQ-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
C=C(C#Cc1cc(O)ccc1O)CC/C=C(\C)CCC=C(C)C	1911579393	WXUBHLFYGYMBEU-RQZCQDPDSA-N	310.437	5.478	30	1	DKEF	
CCCCCCCCC=CCC=CC=C[C@H](O)CCCC(=O)O	2356709020	LSADDRSUZRRBAN-IBGZPJMESA-N	322.489	5.412	30	1	DKEF	
C=C1C[C@@H]2C=C(C)CCCC(C)=CCC[C@]3(C)O[C@H]3CC2=C1C	2356791121	GKVRPEUJOMORMB-BVSLBCMMSA-N	312.497	6.283	30	1	DKEF	
CC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C	13779207	OYCUPESDNTUONE-SOFGYWHQSA-N	312.453	5.193	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(CC(=O)O)CCC[C@@]23C)C1	27096173	JPTYTZASFHUDCV-JYBBTRFZSA-N	316.485	5.596	30	1	DKEF	
C=C1/C=C/C(C)(C)CCC/C(COC(=O)/C(C)=C\C)=C/CC1	238759463	AWUVOFBNYLNJQK-BIQIWWBVSA-N	302.458	5.525	30	1	DKEF	
CCCCCCOc1ccc(/C=C/C(=O)c2ccccc2O)cc1	3917813	CPEHTDSISWXBQX-NTCAYCPXSA-N	324.420	5.247	30	1	DKEF	
CC1(C)CCCCCC[C@H]2O[C@H]2CCCCCC(C)(C)C1=O	5538525	HMPXPHQKGBGQSI-SJORKVTESA-N	308.506	5.680	30	1	DKEF	
C=C[C@](C)(O)C=CC=C(C)CCC=C(C)CC(=O)CC(C)C	2356377506	BWVYDPUDOCVKRW-FQEVSTJZSA-N	304.474	5.158	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@](C)(C#N)[C@@H]4CC[C@H]([C@@H]2[C@@H]34)[C@@]1(C)C#N	2356454233	DGPOXKAQLWLGOB-RDHALWJYSA-N	324.512	5.411	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1	2356607665	ZKCPXTHCQPQXIJ-HBFSDRIKSA-N	304.474	5.295	30	1	DKEF	
C=C[C@@H](C)OC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29317349	YJODALGKMRIMFY-BCLJQKAOSA-N	322.489	5.228	30	1	DKEF	
CCCCCCCCCCCC[C@@]1(C)SC(=O)[C@@H](C)C1=O	53262250	WLBFJSWBGJQQJC-MAUKXSAKSA-N	312.519	5.535	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1	140271910	NPKDOBIAPZDTFU-XHHZXLDQSA-N	304.474	5.184	30	1	DKEF	
C=C1CC([C@]2(C3CCC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522136	FFIWSILCJXSWRP-JOCHJYFZSA-N	322.448	5.036	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(C)CC(=O)O	2356685877	JSNVJPLVHIOLEM-HLIPFELVSA-N	304.474	5.596	30	1	DKEF	
C=C[C@]1(C)C=C2C(=C)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@]2(O)CC1	2356694252	XUVZMOXTCRFGEP-GFOJFJKKSA-N	300.486	5.423	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2(CN)CCC	2356638254	WWFCGZKHSIEJPS-VXAPCQRLSA-N	315.545	5.550	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(CC#N)c2c1	587640696	IMNBYVLMEPCKNY-ZDUSSCGKSA-N	322.839	6.068	30	1	DKEF	
C=C1[C@H]2CCC(=C)[C@@H](CCC(C)=CC(=O)O)[C@]2(C)CC[C@H]1C	2356489549	AYZMGUHJPVGYEB-ZESCBINXSA-N	302.458	5.372	30	1	DKEF	
C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1	43207793	TXAYXAYBDOMUDU-RTBURBONSA-N	300.442	5.078	30	1	DKEF	
CCCCCCC[C@]1(c2cccc(Cl)c2)OC(C)(C)OC1=O	84672168	NGDNOLDIJXVHKH-GOSISDBHSA-N	324.848	5.205	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CC[C@@H](C)CC(=O)C1	2356565000	LDROFFAQTPADQI-AHRSYUTCSA-N	304.474	5.232	30	1	DKEF	
C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1	101220435	GBSDYRSNVCORPF-JULGBPTESA-N	321.396	5.066	30	1	DKEF	
C=C1CC/C=C(/C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12	169293076	XNRBKWSISMUNFK-VZLWBURMSA-N	300.442	5.135	30	1	DKEF	
C=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCCC)CC1(C)C	169700544	GCFYIBSBKKEKSL-AYLUNBTKSA-N	317.517	5.424	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@H]1CCCCCCCC(=O)OC	2356595502	JCJMEMDHUZYVMB-MSOLQXFVSA-N	310.478	5.184	30	1	DKEF	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	5276334	MHVJRKBZMUDEEV-ORFRNNEJSA-N	302.458	5.206	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1	13454356	OQGXDKRHMBRZCS-BXTFZGIESA-N	302.458	5.106	30	1	DKEF	
CCc1ccc(N/C(=N/O)c2ccccc2-c2ccccc2)cc1	72183600	PYNIMQZYUWAIGH-UHFFFAOYSA-N	316.404	5.164	30	1	DKEF	
Cc1ccc2ccccc2c1-c1nc2cc(C#N)cc(Cl)c2[nH]1	586884734	YGFMTBAMZZKWDN-UHFFFAOYSA-N	317.779	5.217	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@H](C)C(=O)OC	2356553011	KPDWNCQHEZMFCK-ABWNYZJXSA-N	304.474	5.151	30	1	DKEF	
CCCCCCCCC=CCCCCC[C@H]1CCC[C@H](C)N1	2356748634	MCONQKHTWCXBGX-SFTDATJTSA-N	307.566	6.774	30	1	DKEF	
CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@@]3(C)C2=C(O)C1=O	14410215	IDUOLJVTGNEBPF-FOIQADDNSA-N	300.442	5.126	30	1	DKEF	biogenic
CCCCCCCCc1ccc([C@@H](C[C@@H]2CCCN2)OC)cc1	1857536210	SIIKEICYBVOODJ-LEWJYISDSA-N	317.517	5.419	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@]2(C)[C@@H]1CC(=O)O	2356652827	RIZUAODWKFVFDS-VURPSTOHSA-N	316.485	5.762	30	1	DKEF	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC=O	33913778	UJWPMRYSXHLYMB-URNIPBEBSA-N	302.502	5.624	30	1	DKEF	in-vitro
C=C(C)[C@H]1C[C@H]2O[C@]2(C)CC/C=C(\C)CC/C=C(\C)CC1=O	238772728	VRMOMSAMFMVIOD-ZCFAZBHYSA-N	302.458	5.152	30	1	DKEF	
C=C1CC[C@@H](C)[C@@](C)(CCc2ccoc2)CC=CC=C1C(=O)O	2356611222	PHJADXZUQNOLEH-OXQOHEQNSA-N	314.425	5.162	30	1	DKEF	
CCCCCCCCCCCCC#CCCCCC(=O)OC	44350885	VLTDSXCPJGBPPP-UHFFFAOYSA-N	308.506	6.034	30	1	DKEF	
CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	85908922	YDVWWMILPXBXSV-UHFFFAOYSA-N	322.489	5.979	30	1	DKEF	in-vitro
CCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C	103213355	RARONMVSEDXYIY-SFTDATJTSA-N	324.549	6.151	30	1	DKEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C4CCCCC4)C[C@H]1[C@H]23	2356508283	DUMWEIODEYXWSA-SNHSJHQUSA-N	314.513	5.887	30	1	DKEF	
N#Cc1c(-c2ccc(C(F)(F)F)cc2)sc2ccccc12	28816857	CPQGMWQJPRGTEU-UHFFFAOYSA-N	303.308	5.459	30	1	DKEF	
CCCCC/C=C\C/C=C/C=C1/C(=O)C=C[C@H]1CCCC(=O)O	169622186	ZLXLLWHVBPUBML-SAALSYIASA-N	316.441	5.006	30	1	DKEF	
CCCC[P+](CCCC)(CCCC)CCCCCCOC	653858738	UGJVMPRKZXOLHP-UHFFFAOYSA-N	317.518	6.611	30	1	DKEF	
Cc1cccc2c(/C=N/c3sc4c(c3C#N)CCCC4)c[nH]c12	653897471	UGTASFYUFHBFAO-SSDVNMTOSA-N	319.433	5.039	30	1	DKEF	
C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC)[C@H](CC[C@H]1C)[C@@H]32	2356400624	DZSYHJSSKDLOCB-DTGNRIQCSA-N	301.518	5.195	30	1	DKEF	
C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	85993635	SFLZWKVLEVEUEM-JWWIWJDOSA-N	304.474	5.452	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)ccc3F)c(C#N)c2c1	587640978	HRTORZZMCBPRQW-LLVKDONJSA-N	310.347	5.498	30	1	DKEF	
CCCCCCCCCCCCCCCC[n+]1ccc(N)cc1	103214911	GSHRNBFIDIOPFW-UHFFFAOYSA-O	319.557	6.038	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@H]2CCC(C)=C[C@H]1OC	238740852	RILLYEFSMKTRLH-XAYQJVIWSA-N	302.502	5.766	30	1	DKEF	
Cc1c([C@@H](C)C#N)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625388	HEHNGDGFYNHIBB-LURJTMIESA-N	320.236	5.141	30	1	DKEF	
C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356580636	UKAMKZVMFOARFT-UEXGIBASSA-N	316.485	5.461	30	1	DKEF	
CCCCCCCC[C@@H](CCCC=CC(=O)O)CCCCC	2356723541	MMPTZNHSCJIIAH-IBGZPJMESA-N	310.522	6.745	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)[C@H](/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	84641051	ICHOXYDNXCNWBS-YVHCPWTASA-N	314.469	5.705	30	1	DKEF	
CCCCCCCCC=CCCCCC[C@@H]1CCC[C@@H](C)N1	2356748632	MCONQKHTWCXBGX-NHCUHLMSSA-N	307.566	6.774	30	1	DKEF	
COc1ccc(-c2ccc(-c3ccc(C#N)c(F)c3)s2)cc1	1772648004	UPCRVTHDTJCSHI-UHFFFAOYSA-N	309.365	5.101	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)O[C@@H]1CCC(C)=CCO	2356449053	YYAIRMIMEMGTKV-GGPKGHCWSA-N	306.490	5.025	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O	34545432	GFLZVIUGJVSYJX-OFWUXJPWSA-N	302.458	5.049	30	1	DKEF	
C=CCc1ccc(OCCC)c(-c2ccc(O)c(CC=C)c2)c1	70463311	CPNPKRREQMIDHL-UHFFFAOYSA-N	308.421	5.305	30	1	DKEF	
C=CC[C@@H](Nc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1F	103167507	OZCDPSJAWJIZBI-LJQANCHMSA-N	315.407	5.992	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC[C@H](C)C(=O)CC=C(C)C	2356379564	ZDDXFQXJFFBYPQ-AZUAARDMSA-N	306.490	5.382	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C1CCOC1=O	2356412891	GFLZVIUGJVSYJX-MBOZVWFJSA-N	302.458	5.049	30	1	DKEF	
CCCCCCCCCCCCCCCCCCCC=CCO	2356572789	OKKTYRGPTDQKSJ-UHFFFAOYSA-N	324.593	7.577	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCC(=O)c1ncco1	44360479	RJRRKQOBMUOYCD-KTKRTIGZSA-N	319.489	6.505	30	1	DKEF	
COC(=O)c1ccccc1/N=C/C[C@H](C)CCCC(C)(C)C	84403403	IBEDZKBZPZUDFB-NPQOUYBPSA-N	303.446	5.418	30	1	DKEF	
CCCC/N=C(/S)N=NC1=C(O)c2cccc3cccc1c23	253947714	RZWZXPJHQZLWQZ-UHFFFAOYSA-N	311.410	5.075	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCO	43872242	WYTWLUPGUJCCSZ-LXPAPQHWSA-N	310.522	5.784	30	1	DKEF	
CC#Cc1ccc(-c2ccc(C(=O)C3CCCC3)s2)s1	85592370	ZOXHUNAFDWBKQT-UHFFFAOYSA-N	300.448	5.221	30	1	DKEF	biogenic,in-vitro
CCCCCCCC/C=C(/C)CCC(=O)c1c(O)cccc1O	85612461	PQEQPPFLMMZMGT-WJDWOHSUSA-N	318.457	5.758	30	1	DKEF	
CCCC[P+](CCCC)(CCCC)Cc1ccc(CC)cc1	103272454	GLXKOPITDHWZLS-UHFFFAOYSA-N	321.509	7.167	30	1	DKEF	
CCNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1	13526890	QCTHZNDHZKAUOH-HZHRSRAPSA-N	316.404	5.261	30	1	DKEF	
CCCCCCCCCCSCCCCCCC(=O)O	44118323	CAUZUIDOYVMXOB-UHFFFAOYSA-N	302.524	5.895	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@]3(C)[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	220324915	DDDFKDVWVNFSCE-JBINPLMMSA-N	316.485	5.596	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)ccc2ccccc12	587911648	ZCSVWZLXZRNJBP-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
CCCCCCCCn1c2cccc3cccc(c32)n2cnnc12	1772614086	CNGICNOQKOVCPA-UHFFFAOYSA-N	320.440	5.198	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@@H]13)[C@@]2(CN)CCC1CCCC1	2356356078	KWOYHZQGBGLXLM-MJWSLPPASA-N	301.518	5.160	30	1	DKEF	
CCCCCC=CC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O	2356603544	KRSYJESLBARMQB-QZTJIDSGSA-N	318.457	5.086	30	1	DKEF	
O/N=C(\CSC1CCCCC1)c1cc(Cl)sc1Cl	95577487	JJTDBRZUUFETAK-XNTDXEJSSA-N	324.298	5.299	30	1	DKEF	
Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(Cl)cc1	95597226	WLDGLEBGPFCKDQ-RGVLZGJSSA-N	301.817	5.402	30	1	DKEF	
C=C1/C=C/C(C)(C)[C@H](OC(=O)c2ccccc2)CC/C(C)=C/CC1	238734396	OTIXOYMHANCCLO-ZFFZUTJZSA-N	324.464	5.871	30	1	DKEF	
C=CC[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526039	PWNAKGBRDNBIAV-IERDGZPVSA-N	310.437	5.036	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356441342	OGOAAKPRFPKQQC-HMXCVIKNSA-N	316.485	5.542	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)CC[C@]2(C)O[C@@H]2CC1	2356502100	XQZQXQLDHMBISU-ZRNYENFQSA-N	304.474	5.184	30	1	DKEF	
C=CCC[C@]1(c2ccccc2)c2ccccc2C[C@@H](C)N1CCC	963238317	ZZEJCIKPSXGOHJ-XXBNENTESA-N	319.492	5.553	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](OC)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1	2356766084	IPVVSPGAXNJMHH-WJRACZLCSA-N	304.518	5.990	30	1	DKEF	
CC(C)=CCC/C(C)=C/C(=O)C/C(C)=C/CC/C(C)=C/CO	40980886	NPMWNIILWACCCM-GNPICRTJSA-N	304.474	5.303	30	1	DKEF	
CCc1oc2ccccc2c1-c1nc2cc(C#N)cc(Cl)c2[nH]1	586902589	CHFSHJTYLZKQEU-UHFFFAOYSA-N	321.767	5.064	30	1	DKEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1CC3	14857819	BJAYKFMSRRFYLE-FNKUJANRSA-N	316.485	5.129	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1	14928199	JHNODZDJDYADGX-QOJCHSLYSA-N	302.458	5.049	30	1	DKEF	biogenic
CCCCCCCCOc1cccc(-c2cncn2C(C)C)c1	103177399	ZBRRLIZEIZRQIW-UHFFFAOYSA-N	314.473	5.870	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C/C=C/C(C)(C)O	238763698	WOEPMBZJDUYQTP-BIUBFESSSA-N	306.490	5.094	30	1	DKEF	
C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1cccs1	66101174	QLPPNSKYVXKPRT-PDGQHHTCSA-N	313.451	5.016	30	1	DKEF	
C[C@@H]1CC/C(=N/Nc2nc(-c3ccc4ccccc4c3)cs2)C1	169338763	IOEYSHPYQPFVLW-PWNVGIJBSA-N	321.449	5.551	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc(C(C)(C)C)nc2[nH]1	587956450	CNULZJPCOYCOHO-UHFFFAOYSA-N	311.473	5.162	30	1	DKEF	
CCCCCCCCC=C(C)CCC(=O)c1c(O)cccc1O	2356457437	PQEQPPFLMMZMGT-UHFFFAOYSA-N	318.457	5.758	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@@]4(C)[C@@]2(C)CC[C@H]1C3	2356711888	DZHQJYPZCULUJU-HQZYFCCVSA-N	300.486	5.545	30	1	DKEF	
CO/N=C\CCCCCCCCCC#CCCc1cccnc1	14613999	KLOUSTITIYTUPA-PYCFMQQDSA-N	314.473	5.161	30	1	DKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1coc2ccc(Cl)cc12	587277752	ABVZPMICUKPFFS-XVNBXDOJSA-N	317.171	5.636	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(C)c3)c([C@H](C)C#N)c2c1	587641907	KRJJKAJVQHIQPB-JKSUJKDBSA-N	316.448	6.284	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)cc1C	587899828	FBWXWCLBIWNHLY-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCCCC(=O)O	2356472024	IQTLUAOJSNPZIR-RBUKOAKNSA-N	324.505	5.876	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2=C)C[C@H]1C(=C)C	2356667449	MNEQWCPAUUCARI-MCNSAMFCSA-N	316.485	5.171	30	1	DKEF	
CCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1	43504453	MUGMBXUYWJEPBH-ZHACJKMWSA-N	318.457	5.209	30	1	DKEF	
CCCCCCCO/N=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C	103203630	KGMOVWMQGKWYLX-GIURUGGUSA-N	305.506	6.288	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC[C@@H]12	238766195	RCAHBKAGTYTMES-JNBNPFIXSA-N	300.442	5.277	30	1	DKEF	
C=CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc(F)c12	587633862	MEHJAHJSRMIAFB-UHFFFAOYSA-N	319.301	5.721	30	1	DKEF	
CCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC	1772622617	MCVISMWTGNEISA-UHFFFAOYSA-N	324.461	5.188	30	1	DKEF	
C=CCc1ccc(OC(=O)CCCCCCCCC)c(OC)c1	1857748538	CEYSFWLDVOVSAK-UHFFFAOYSA-N	318.457	5.470	30	1	DKEF	
C=C1C=C2CCC[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@]23C1CCCCC1	2356370321	ZLUZLZOTMMPGEK-IYSOMAHNSA-N	308.509	6.452	30	1	DKEF	
Cc1ccc(N/C(S)=N/[C@H](C)c2cccc3ccccc23)nc1	13477174	XBHDXMUXHKSSHE-CQSZACIVSA-N	321.449	5.002	30	1	DKEF	
CCCCCCCCn1cc(CC[N+](C)(C)C)c2ccccc21	84687947	MFUYUTIEVWSBRZ-UHFFFAOYSA-N	315.525	5.251	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@H]1O[C@H]1CCCCC	2356690103	MUBAAGOVXHHMCO-UWHLTILDSA-N	318.501	5.741	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)CC(=O)C[C@H](C)CCC(=O)[C@H](C)CC1	14922121	UJGSGRUKHMYDMU-MLHJIOFPSA-N	306.490	5.360	30	1	DKEF	
C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@H](CO)C[C@@H]3CC[C@H](C1)[C@@]24C	2356352423	SURHFRPYKHBCAN-LJOUCLAASA-N	312.497	5.280	30	1	DKEF	
CC[C@@H](C)CCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21	13383303	KDTAIOIWWSESBU-CYBMUJFWSA-N	323.436	5.313	30	1	DKEF	biogenic
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1	169291257	OQGXDKRHMBRZCS-CUHSWJEXSA-N	302.458	5.106	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356495072	DLHWPYSSQZPMPN-FTEYMNFISA-N	304.474	5.293	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C=C[C@@H](C)C(=O)OC	2356553014	KPDWNCQHEZMFCK-SQRAORDBSA-N	304.474	5.151	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)CC=C(C(=O)O)CC[C@@H]3[C@H]12	2356632596	PFAVBDISXGWGPS-SQIBXOBRSA-N	302.458	5.206	30	1	DKEF	
C(#Cc1ccccn1)C1=CC[C@H](Nc2ccc3ccccc3c2)CC1	28526592	GXNDHQVYOXLGFK-QFIPXVFZSA-N	324.427	5.177	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCCC[C@H](C)CCCC	2356545448	SURKFLRAAGNOJW-RTWAWAEBSA-N	306.534	6.264	30	1	DKEF	
CC1(C)CC(=O)C=C(c2ccc(F)cc2OCc2ccccc2)C1	36388249	IYEKUPLSDAHKRN-UHFFFAOYSA-N	324.395	5.177	30	3	DKEF	
CCn1c2c(c3cc(C4CCCCC4)ccc31)CCC/C2=N\O	202410	KGZXNPMIZLNMAR-DYTRJAOYSA-N	310.441	5.224	30	1	DKEF	
CCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21	96928478	MIVXZHDJYVQCES-UHFFFAOYSA-N	300.510	6.223	30	1	DKEF	
CCCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587484624	TXBTUUBQVOZZPW-AWEZNQCLSA-N	304.430	5.039	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2CC(=C(C)C)CC[C@@](C)(O)CCC1	2356451279	ZPGIISHVYMMNNR-AABGKKOBSA-N	306.490	5.312	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O	136397616	FBMAHDGTCDISLJ-LWILDLIXSA-N	314.469	5.439	30	1	DKEF	
C=CCCc1nc2cccc3c2c(c1CC)-c1ccccc1C3=O	587207432	UAMSQYBJXIOURN-UHFFFAOYSA-N	313.400	5.127	30	1	DKEF	
C=C[C@@](C)(O)C=CC=C(C)CCC=C(C)CC(=O)C=C(C)C	2356509842	CMEOBUBWMVWVIM-HXUWFJFHSA-N	302.458	5.078	30	1	DKEF	
C=CCN1CCc2ccccc2Oc2c(Cl)cc(Cl)cc21	26401854	AGZSRQIOBDHKGZ-UHFFFAOYSA-N	320.219	5.334	30	1	DKEF	
CCCCCCCCCCCCCCC[C@@H]1O[C@@H](C)[C@@H](C)O1	263614360	HVZOKBODEROMSL-PMOLBWCYSA-N	312.538	6.618	30	1	DKEF	in-vitro
COc1ccc(Cl)cc1C#Cc1cc(SC)ccc1Cl	587919854	ZEOLFAZJZRSAAI-UHFFFAOYSA-N	323.244	5.124	30	1	DKEF	
C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=C)C[C@@H]1C(=C)C	2356667448	MNEQWCPAUUCARI-HKJQZYRSSA-N	316.485	5.171	30	1	DKEF	
CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H](C)[C@H]1O	85966480	BEEKFGLUGMQFSX-RCCFBDPRSA-N	312.494	5.000	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(\C)CC/C=C(/C)CC[C@H]2O[C@@]2(C)CC1=O	238753863	JLJMRDTYYDTGQL-XATULALDSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCCCC=CCC=CCCC(=O)O	2356800587	QDGZNZUMJYOGMO-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@@H](O)[C@@H](O)CC	2356848008	PBOANROIOYPZJH-LEWJYISDSA-N	318.501	5.260	30	1	DKEF	
CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO	14454534	QQWDVOVXGKHITR-MORWAMEYSA-N	318.501	5.694	30	1	DKEF	endogenous,in-man
CCCCCCCCOc1ccc2c(CC)cc(=O)oc2c1	653700312	YLBYNORHMGCPIT-UHFFFAOYSA-N	302.414	5.095	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@H]1CCCCCCCCCC(=O)O	2356431144	DTMJFRNHKXMKBD-MOPGFXCFSA-N	324.505	5.876	30	1	DKEF	
O=C(/C=C/c1ccccc1F)C(c1ccccc1)c1ccccc1	1613838	OWSRWKSFACQDGH-FOCLMDBBSA-N	316.375	5.240	30	1	DKEF	
CCCCCCCC/C=C/CCCCCC[C@@H](O)C(=O)OC	115718127	YURWZDJEVHQYGV-DOJUMQAQSA-N	312.494	5.168	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C	2356593828	YGBZFOQXPOGACY-UMGGQSCQSA-N	302.458	5.372	30	1	DKEF	
C/C1=C/C(=O)C[C@@H](C)CC/C(C(C)(C)O)=C/C=C(\C)CCC1	195104039	GHADJBJUJGZEFC-HYKOQQCMSA-N	304.474	5.136	30	1	DKEF	
C=CCCCCCCCC[C@@H]1NCCc2cc(C)c(F)cc21	962375600	OCVSCJZKJTTWCK-FQEVSTJZSA-N	303.465	5.628	30	1	DKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCc1ccoc1	6482489	ZQHJXKYYELWEOK-LFGUQSLTSA-N	316.441	5.076	30	1	DKEF	
CCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1	103242488	RDBQYAIRRCCEQW-CSKARUKUSA-N	307.909	5.731	30	1	DKEF	
CO[C@@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1	169705240	SGLHGGVEOQKJDM-BHDDXSALSA-N	316.400	5.181	30	1	DKEF	
CCCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N	587625685	LVBNZFIPERNKOX-UHFFFAOYSA-N	320.236	5.030	30	1	DKEF	
C=CCc1ccc(O)c(OC[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1	2356358567	RMVJYRGKELBJEN-NJAFHUGGSA-N	302.458	5.208	30	1	DKEF	
CCCCCCCCCCCCCCCCC=C1CCN=C1C	2356463412	YTIMJDBYTSJTGL-UHFFFAOYSA-N	319.577	7.649	30	1	DKEF	
C#CCCCCCCCC1=C(CCCCCCC(=O)OC)C1	14715607	GARKCTXNBRGKDY-UHFFFAOYSA-N	304.474	5.564	30	1	DKEF	biogenic
C=C/C(C)=C/C=C\[C@@](C)(O)CC/C=C(\C)CC(=O)C=C(C)C	210786410	WUHOVSGGPXLETP-YIIKLNAQSA-N	302.458	5.078	30	1	DKEF	
N#Cc1ccc2c(C(=O)CC34CC5CC(CC(C5)C3)C4)coc2c1	587278877	NHAAIOYQCSHUCU-UHFFFAOYSA-N	319.404	5.094	30	1	DKEF	
COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2[C@H](C)C#N)cc1	587624386	IYZMJPLQDLKMNT-GFCCVEGCSA-N	324.811	5.432	30	1	DKEF	
CCCCCc1cc(O)c2c(c1)SC(C)(C)CC2=NCCC	2356284210	SCMABXCSASADLU-UHFFFAOYSA-N	319.514	5.598	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2C(=CCC=C(C)C)C(=O)OC[C@@H]12	2356501980	SQJLXMDBYVXCEL-HKUYNNGSSA-N	300.442	5.135	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(COC=O)CCC[C@]3(C)[C@H]2CC1	2356713028	WBFBLWFBUSYBFM-HGJUEJDCSA-N	316.485	5.295	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@H]1C3	238739166	DWTRNJFPDXIFSY-DHTLZVBUSA-N	316.485	5.129	30	1	DKEF	
C=C1CCC[C@@]2(C)CC[C@@H](C(=C)COC(=O)C(C)=CC)C[C@H]12	2356380870	TXAGANMAHBPFEQ-GGPKGHCWSA-N	302.458	5.215	30	1	DKEF	
CCCCCC=CC[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O	2356603546	KRSYJESLBARMQB-ZWKOTPCHSA-N	318.457	5.086	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C\C(=O)C[C@@]2(C)O[C@@H]2C1	40430784	UCOLQSNNKIYDRU-YFRHNWSZSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCCCCCCNN1CCCCC1	44430565	AVYPOACDEVKNRX-UHFFFAOYSA-N	310.570	6.068	30	1	DKEF	
CCCCCCCC/C=C/C/C=C\CCCCCCC(=O)O	85663592	XUJWOMMOEOHPFP-FWIFIWDMSA-N	308.506	6.665	30	1	DKEF	
Cc1cc(Cl)cc2c([C@H](C)C#N)c(-c3ccccc3F)[nH]c12	587624577	MWDGAGYBTMHRSN-LLVKDONJSA-N	312.775	5.563	30	1	DKEF	
CCCCCCC[C@](O)(c1cccc(Cl)c1)c1ccccn1	84672357	GONFCPJNRWBZGL-IBGZPJMESA-N	317.860	5.331	30	1	DKEF	
CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=Cc1ccoc1	2356712640	JPMIIVCZMUYZRA-XFQXTVEOSA-N	314.425	5.156	30	1	DKEF	
C=C(C)[C@@H]1CCC2=C(CCC(C(C)C)=C2)[C@@]1(C)CCC(=O)OC	59151584	WTLNMWWJIYHSCH-RXVVDRJESA-N	316.485	5.605	30	1	DKEF	
C=C1/C=C/C(=C(C)C)[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC1	238738759	NJVQRDRMNHDCKA-NGHYCLRSSA-N	300.442	5.443	30	1	DKEF	
Cc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1C	299826275	GKOMYCFADWLHSK-MRXNPFEDSA-N	324.445	5.312	30	1	DKEF	
C=C(C)Cc1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587100026	YQUSALLLKNFFBN-UHFFFAOYSA-N	313.400	5.182	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(Cl)s1	587919247	WCYWYTQOULITTD-UHFFFAOYSA-N	317.624	5.117	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)OC	2356619199	XEHUNSCHBCCOJX-KOUHRCEDSA-N	318.501	5.685	30	1	DKEF	
CCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1	43307714	AKAOFOJRQARXAA-UHFFFAOYSA-N	319.452	5.447	30	1	DKEF	
CCCCCCC=CC[C@H](CCCCC)CCCCCC(=O)O	2356680890	XPPKEJVYULBQRI-FQEVSTJZSA-N	324.549	7.135	30	1	DKEF	
C=C[C@H](C)OC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29317340	YJODALGKMRIMFY-CKYWJGIQSA-N	322.489	5.228	30	1	DKEF	
Cc1cccc(C#C[C@@H](Sc2cccc(Cl)c2)C(C)C)n1	38147825	TVDSOZVAHQCSKS-GOSISDBHSA-N	315.869	5.212	30	1	DKEF	
COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1	95577202	PAANQUXCQZETRS-APBFJCRLSA-N	310.437	5.360	30	1	DKEF	
O=C(/C=C/c1ccc(Oc2ccccc2)cc1)c1ccccc1O	299832391	VLLVSWRRFAPYKA-NTCAYCPXSA-N	316.356	5.081	30	1	DKEF	
O=C(/C=C\Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2	299838516	MZOVCGZVQYAZLZ-QXMHVHEDSA-N	311.812	5.027	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)C[C@H](O)C=C(C)CCC=C(C)C	2356685815	GIIIIBWHLPJTBU-UXHICEINSA-N	306.490	5.094	30	1	DKEF	
O=C1/C(=C\c2ccccc2)[C@@H](c2ccccc2)Oc2ccccc21	1043763	HLGKTNUAJOFUMY-JIKIWWBOSA-N	312.368	5.087	30	1	DKEF	
O/N=C(\CSc1cccs1)c1cc(Cl)sc1Cl	95580385	XUUZKYUTGJTPJO-NTUHNPAUSA-N	324.279	5.087	30	1	DKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587528156	YMOWRZDLKCMILW-LBUQITIBSA-N	324.464	5.282	30	1	DKEF	
CCCCCCCC[C@@H](CCCC=CC(=O)O)CCC(C)C	2356619657	OIFXILUGXOBHRT-IBGZPJMESA-N	310.522	6.601	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)C[C@@H](O)C=C(C)CCC=C(C)C	2356685816	GIIIIBWHLPJTBU-VQTJNVASSA-N	306.490	5.094	30	1	DKEF	
CCCCCCCCCCCC(=O)NCc1cc(C)ccc1C	103185044	VIAXWTPIIQIPKW-UHFFFAOYSA-N	317.517	5.841	30	1	DKEF	
CCCCCCCO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C	103203633	KGMOVWMQGKWYLX-BRPPOGKZSA-N	305.506	6.288	30	1	DKEF	
CCCON=C1CCCCCCCCCCC(=O)OCCC1	472799925	HVTWWNVLOADYIR-UHFFFAOYSA-N	311.466	5.007	30	1	DKEF	
CCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1	3014539	JEDSQOLKNJLVRX-UHFFFAOYSA-N	324.464	6.345	30	1	DKEF	
C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCC	473109877	UCYZYCQVJCIWPM-DBHFNREHSA-N	320.585	6.672	30	1	DKEF	
C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@H](CO)C[C@@H]3CC[C@@H](C1)[C@]24C	2356352425	SURHFRPYKHBCAN-WWQHTOJGSA-N	312.497	5.280	30	1	DKEF	
C=C1C(O)=C(C)[C@H](C=Cc2ccoc2)[C@]2(C)CCCC(C)(C)[C@H]12	2356448424	CWSHIHSWHXZXRV-CUWPLCDZSA-N	312.453	6.143	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@@H]1CCC[C@H](NC)C1	2356505525	HTOIFBCDXXYTKP-WFIJERTNSA-N	301.518	5.029	30	1	DKEF	
CC(C)=CCC[C@@H]1O[C@@H]1[C@@H]1CC[C@](C)(C#N)[C@@H]2CCC(C)=C[C@@H]12	2356667820	QMURQCQTEBBJJK-JRBOJVLQSA-N	313.485	5.413	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)OCCCN	84653931	LYSXVMBEZOZVNS-UHFFFAOYSA-N	313.526	5.360	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@@H]3CC/C(C)=C\[C@H]2OC1	169354314	OQGXDKRHMBRZCS-ZILBGJNMSA-N	302.458	5.106	30	1	DKEF	
CC[C@H](C)[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963197127	YIABNWONYZZDQY-BULFRSBZSA-N	318.464	5.071	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@@H](C)[C@@H](O)CC	2356719994	NGLXLVUNVHTCIJ-QAGGRKNESA-N	310.522	5.397	30	1	DKEF	
CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@@]3(C)C2=C(O)C1=O	14442331	IDUOLJVTGNEBPF-MGPUTAFESA-N	300.442	5.126	30	1	DKEF	biogenic
C=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(C)(C)OC)C[C@@H]1C(=C)C	34500367	NRZZJIIZNPJMNU-YFNOWTOJSA-N	302.502	6.099	30	1	DKEF	
CCCCCCCCCCCCCCCCC(=O)C(F)(F)F	43285230	SXNLISPLIKPASC-UHFFFAOYSA-N	322.455	6.989	30	1	DKEF	
CCCCCCCC/C=C\CCCCCC[C@@H](CCC)C(=O)O	102180942	QWGQAJUZRWMSJR-ZCPJJFRWSA-N	324.549	7.135	30	1	DKEF	
CCCCCCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@H](C)C=C2	1911586579	MHODRSRVCRUDPI-QFQMRYFISA-N	312.521	6.018	30	1	DKEF	
C=CCCC[C@@H]1O[C@@H]1CC=CCC=CC[C@H]1O[C@@H]1CC=CCC	2356465565	ZOVXNMVFZTXOOJ-DOIPELPJSA-N	316.485	5.517	30	1	DKEF	
C=C[C@]1(C)C=C2C(=C)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1	2356694250	XUVZMOXTCRFGEP-BVOGOJNSSA-N	300.486	5.423	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	33832127	NIKHGUQULKYIGE-ZHAUUAPESA-N	302.458	5.040	30	1	DKEF	
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C	169456981	WYJKGKPQXWDIQP-VKKZYFIWSA-N	316.485	5.461	30	1	DKEF	
C=C(COC(=O)/C(C)=C\C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1	238736938	VGDNXVJIUATSSW-GPBXIHIWSA-N	302.458	5.525	30	1	DKEF	
CCC=CCC=CCC=CCC=CC=CC(=O)CCCC(=O)O	2356340259	KVLNCELNGBMHDX-UHFFFAOYSA-N	316.441	5.172	30	1	DKEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12O[C@]2(C)c1ccoc1	2356648741	OJZDXKDSLODBDN-MDNKFWRPSA-N	300.442	5.446	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@H]1CCC[C@@H](CO)C1	2356726576	XVVRFNKELXTOPV-WFIJERTNSA-N	302.502	5.050	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)ccc1O	14855794	FBMAHDGTCDISLJ-DOVSJBTNSA-N	314.469	5.439	30	1	DKEF	biogenic
CCCCCCCCCCCC[C@H](C)CCCCCCCCC	136771408	OIXYMCNRJZVILM-HSZRJFAPSA-N	324.637	9.074	30	1	DKEF	
CCCCCCCCCCC/C=C\C/C=C\C[C@H]1O[C@@H]1CC	169622826	KSZIAUPMMYYHSG-HSIBOIKDSA-N	306.534	6.977	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C(C)=CC)[C@H]12	2356495071	DLHWPYSSQZPMPN-DOADOZAASA-N	304.474	5.293	30	1	DKEF	
CCCCC1=C2c3ccc(O)cc3C[C@@]2(CCCC)CCC1=O	34004701	OPGFNEMXUAVHOH-OAQYLSRUSA-N	312.453	5.432	30	1	DKEF	
CCCCCCCCCCCC[C@]1(C)SC(=O)[C@@H](C)C1=O	53262251	WLBFJSWBGJQQJC-YJBOKZPZSA-N	312.519	5.535	30	1	DKEF	
CCCCCCCCc1ccc([C@H]2CC[C@H](NC)CC2)cc1	102896997	FBJFXRRRXWTKEA-OYRHEFFESA-N	301.518	5.835	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C)C=C[C@@]23CCC2(CCCC2)C3)C1	2356358821	XTCQZLVAGIHWPQ-NWSQWKLXSA-N	310.525	6.986	30	1	DKEF	
CCCCCC=CC[C@H]1O[C@@H]1CCCCCCCC(=O)OC	2356595503	JCJMEMDHUZYVMB-QZTJIDSGSA-N	310.478	5.184	30	1	DKEF	
C=CC[C@H](c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	103173162	KBVAZCNQJHDMMI-QGZVFWFLSA-N	308.808	5.907	30	1	DKEF	
C[C@@H](/N=C1\CCCCCN1)c1ccc2c(ccc3ccccc32)c1	169326624	VZBQWEHAPIOQNZ-MRXNPFEDSA-N	316.448	5.616	30	1	DKEF	
CCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1	169330787	HLHYXEYNOPCPFU-MOSHPQCFSA-N	309.438	5.551	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1C=CC=CC=CCC=CCCCC(=O)O	2356627732	URDQSJSEGRMOIT-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
C=C(C(=O)O)[C@@H]1O[C@@H]1CCCCC=C(C)CCCCCCC	2356688856	OVTMMIODLAGFRV-MSOLQXFVSA-N	308.462	5.262	30	1	DKEF	
CCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21	40392417	YLZAFUMSVOQULE-UHFFFAOYSA-N	322.411	5.123	30	1	DKEF	
C[N+](C)(CCCCCCCCCCCS)Cc1ccccc1	40918595	IGDQQGFORAFMLH-UHFFFAOYSA-O	322.582	5.704	30	1	DKEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]12	137006129	RCAHBKAGTYTMES-CMNPISHTSA-N	300.442	5.277	30	1	DKEF	
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C	238768003	WYJKGKPQXWDIQP-PMNQLKLBSA-N	316.485	5.461	30	1	DKEF	
N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cccc(F)c12	587633193	UJOJMKLDTRJBSC-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
C=C[C@](C)(O)C=CC=C(C)CCCC(C)=CC(=O)C=C(C)C	2356414914	VIRYEZHLSRFWIZ-FQEVSTJZSA-N	302.458	5.078	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O	33842292	JFQBNOIJWROZGE-VBRACAIISA-N	304.474	5.596	30	1	DKEF	
Cc1ccc2cc(/C=C/C(=O)c3ccsc3)c(Cl)nc2c1	73225040	ZDGJHNFTMQRPSK-SNAWJCMRSA-N	313.809	5.154	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)O[C@H]1CCC(C)=CCO	2356449054	YYAIRMIMEMGTKV-HBFSDRIKSA-N	306.490	5.025	30	1	DKEF	
CCC=CCC=CC[C@H]1O[C@@H]1CCCCCCCCCCC	2356604827	HQCGSJRACGWHOF-NHCUHLMSSA-N	306.534	6.977	30	1	DKEF	
CCCCCCCCCCCCCCCCC1=N[C@H](C)CCC1	1857635894	WHLOQFNEMVEJAW-OAQYLSRUSA-N	321.593	7.871	30	1	DKEF	
CC1=C2C[C@H]3CC[C@H](C)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1	2356368046	KYHGMAMSMKVWEW-KIXAIZAISA-N	324.464	5.057	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@]3(C)[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	2356498613	DDDFKDVWVNFSCE-VLQCVTHLSA-N	316.485	5.596	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@H]2CC[C@H]1C3	2356687529	SIQMYYRJLSNVEO-AZNNDXHDSA-N	302.458	5.206	30	1	DKEF	
N#Cc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1	40403158	LLDZIODDQPLMGT-UHFFFAOYSA-N	321.811	5.343	30	1	DKEF	
CCCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@@H]1C	43242440	WQGGIVHDXGYRAB-IEBWSBKVSA-N	312.494	5.408	30	1	DKEF	
CC(C)c1cc(C(C)(C)C)cc(-c2cccc(C#N)c2)c1CO	73296339	XDIJLMUJOCIRMD-UHFFFAOYSA-N	307.437	5.138	30	1	DKEF	
CCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O	86052457	PEAWHOCBYZUOLT-CVEARBPZSA-N	314.466	5.109	30	1	DKEF	
N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cccc(F)c12	587633906	NXYHGKJKNUGOMV-UHFFFAOYSA-N	322.236	5.004	30	1	DKEF	
CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)C(=O)C1	2356467024	AAXYXPIEXPWADQ-ICSRJNTNSA-N	304.474	5.136	30	1	DKEF	
C=CC(=C)CC/C=C(\C)CC[C@H]1O[C@]1(C)CC(=O)C=C(C)C	15194370	QRINGOPCSWYDCI-IUPIIVDYSA-N	302.458	5.318	30	1	DKEF	
CCCCCCCC/C=C\c1c(C)cc(C)nc1CCCOC	84652680	CXGGHNPAIGMMTH-OWBHPGMISA-N	317.517	6.041	30	1	DKEF	
C=C[C@]1(C)CC[C@]23[C@@H](OC)O[C@]4(CC[C@@H]2C1)[C@H]3CCCC4(C)C	95911332	KRPUMHPOOKLEES-CYSNJDBQSA-N	318.501	5.327	30	1	DKEF	biogenic,in-vitro
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@@H](O)C(C)(C)Cl	2356584635	MOARSUKXBXQYKA-SOAMZJECSA-N	324.936	5.864	30	1	DKEF	
CCCCCCCn1ccc(C(=O)c2cccc3ccccc23)c1	89456678	FDAHRSCXJCJVBV-UHFFFAOYSA-N	319.448	5.843	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC)[C@@H]2CC[C@H]1C3	2356442645	LESNSHGANYUBKV-STNJDDFNSA-N	304.474	5.286	30	1	DKEF	
CCCCCCCCCCC/C=C/C(=O)Nc1ccc(O)cc1	1857565035	OVUDVHSEHJHUCU-OUKQBFOZSA-N	317.473	5.808	30	1	DKEF	
CCCCC[C@@H]1O[C@H]1CCCCC=CCCCCCCC(=O)O	2356708843	FFYIZOYJCCKMDJ-OALUTQOASA-N	324.505	5.876	30	1	DKEF	
CCCCCCCCCCCCCCCC1O[C@@H](C)[C@H](C)O1	143170717	HVZOKBODEROMSL-OALUTQOASA-N	312.538	6.618	30	1	DKEF	in-vitro
CCCCCCCCCCCCNc1nc(C)cc(N(C)C)n1	1772616595	AFQMOKGVILAWQH-UHFFFAOYSA-N	320.525	5.184	30	1	DKEF	
C=C(O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@H](C)[C@@H]13)C(C)=CC	2356738693	RSEWWPVAFXAFFP-DARKYYSBSA-N	316.485	5.411	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1C	2356866612	WGMYJYRWFHBJJZ-AQNXPRMDSA-N	321.549	5.739	30	1	DKEF	
C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O	5766846	FBMAHDGTCDISLJ-JWOSDPRPSA-N	314.469	5.439	30	1	DKEF	
CCCCCCCCCCCCCCCCCC(=O)CCO	238772211	OAYWNFFYQLAHOP-UHFFFAOYSA-N	312.538	6.199	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1c(C)ccc(Cl)c1C	587900111	MGMWEBYBSWDPPG-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
CCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1	1857754686	IHILHWXYOHXCCT-OBGWFSINSA-N	321.549	6.256	30	1	DKEF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@H]2[C@@H]1O	2356670017	XDKRWGUPXMHHSI-KNJMJIDISA-N	306.490	5.024	30	1	DKEF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\Nc1nc2ccccc2[nH]1	34849392	ZHCIRJWDYUBSEP-XMNXXBGASA-N	322.456	5.289	30	1	DKEF	
C=C(COC(=O)CC(C)C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	238760722	OZMMWIAPGUBHLU-WSTZPKSXSA-N	304.474	5.295	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)/C(=C\O)CC[C@]32C)O1	238779162	UCDSMLXJQYAOQM-ITYAOPQESA-N	318.501	5.795	30	1	DKEF	
CCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21	1857655379	GNWZTRRYZHOMLV-BUHFOSPRSA-N	318.420	5.041	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C	2356458944	WYJKGKPQXWDIQP-KOUHRCEDSA-N	316.485	5.461	30	1	DKEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C)=CC[C@@H]12	2356615166	XDYGLOIAEQJWFP-RBUKOAKNSA-N	300.442	5.277	30	1	DKEF	
CC(C)=CC(=O)C=C(C)[C@@H]1CCC=C(C)[C@H]1C(=O)CC(C)C	2356652269	VGHIHIBHGFWPCH-AZUAARDMSA-N	302.458	5.056	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OCC	2356737871	XJNIXCSLMHLSTK-RBUKOAKNSA-N	324.505	5.574	30	1	DKEF	
CCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1	59721732	LLPDOHGLBDHCJZ-IBGZPJMESA-N	310.522	6.563	30	1	DKEF	in-vitro
C=C1CC/C=C(\C)CC[C@@H]2/C(=C/CC=C(C)C)C(=O)OC[C@@H]12	140253902	SQJLXMDBYVXCEL-MLQXGIOGSA-N	300.442	5.135	30	1	DKEF	
CCCCC/C=C/C=C\C(=O)CCCCCCCC(=O)OC	200832814	XOSMLGFHFPGNQV-QNQPVOBRSA-N	308.462	5.152	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@]3(C)[C@@](C)(C(=O)O)CCC[C@@]23C)C1	2356491986	UBOGRCPGKWZYDV-MHTWAQMVSA-N	316.485	5.740	30	1	DKEF	
CC(=CCCc1ccoc1)CCC1=C(C)C(=O)C[C@H]1C(C)C	2356507346	ZVHLCWDOBXXLQC-IBGZPJMESA-N	300.442	5.500	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@H](O)[C@H](O)CC	2356848010	PBOANROIOYPZJH-RTWAWAEBSA-N	318.501	5.260	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	238754924	TVHDZSRRHQKNEZ-XZANERMPSA-N	302.458	5.206	30	1	DKEF	
CCCCC[C@@H]1C=CC#CCCCCCCCCCC(=O)O1	253636009	SWAJINGSDCMTLB-LJQANCHMSA-N	304.474	5.563	30	1	DKEF	
C=C1OC(=O)C(=CCCCCCCCCCCCCC)[C@@H]1O	2356559484	FCLYKYQBTSMTJB-GOSISDBHSA-N	308.462	5.045	30	1	DKEF	
CCCCC/C=C/C/C=C\CC#CCCCCCCC(=O)O	219241884	RALFLDFLKGCRKH-KQHSAVHASA-N	304.474	5.888	30	1	DKEF	
Cc1cccc(/C=N/c2ccc(OCc3ccccc3)cc2)c1O	1857753818	HUYYCCMAJKCXBA-HYARGMPZSA-N	317.388	5.030	30	1	DKEF	
C=C1CCC[C@@]2(C)CC[C@@H](C(=C)COC(=O)CC(C)C)C[C@H]12	2356391313	OZMMWIAPGUBHLU-GGPKGHCWSA-N	304.474	5.295	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@H](C)C(=O)OCC	2356779456	RZZYWMRESINMNS-NMKBPFOZSA-N	318.501	5.541	30	1	DKEF	
CCCCCCCCCCc1cnnn1CCc1ccccc1	84619684	GCWWCKYGSPCOGA-UHFFFAOYSA-N	313.489	5.204	30	1	DKEF	
C=CC[C@H](Nc1cccc2ccccc12)c1cc2ccccc2o1	103167499	ZZWSHZCZANYVML-FQEVSTJZSA-N	313.400	6.315	30	1	DKEF	
CCCCCCCCCCCc1cc(C(=O)OC)c(N)s1	1772602665	RNGVOGJOLVGXMX-UHFFFAOYSA-N	311.491	5.190	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)CC[C@]2(C)O[C@H]2CC1	14921753	XQZQXQLDHMBISU-GQNMJOKISA-N	304.474	5.184	30	1	DKEF	
CC#CCCCCCCCc1nc2ccc3c(c2[nH]1)CCCC3	587957220	SZFSAYHEJIQOCE-UHFFFAOYSA-N	308.469	5.348	30	1	DKEF	
O=C(C1=C(O)/C(=C/c2ccccc2F)CCC1)c1ccccc1	653882187	YXXXBUVLSNPPNF-DTQAZKPQSA-N	308.352	5.088	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@@H]23	2356413826	KZBCEECWPNSEIJ-RFVXBFLTSA-N	300.486	5.497	30	1	DKEF	
CCCCCC=CCC=CC=C1O[C@@H]1CC=CCCCC(=O)O	2356800215	PVKOQJATMIOZNV-LJQANCHMSA-N	318.457	5.553	30	1	DKEF	
N#Cc1cc(F)cc(-c2ccc3[nH]c(=S)n(C4CCC4)c3c2)c1	28868976	CUPMKQRSISGSTC-UHFFFAOYSA-N	323.396	5.102	30	1	DKEF	
Cc1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1	1772640748	WSUIWWJGFCLCHM-UHFFFAOYSA-N	322.022	5.155	30	1	DKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@H]21	2356448263	WMAHNGKKCCZVIS-TUFLPTIASA-N	315.501	5.176	30	1	DKEF	
C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C)=CC[C@H]12	2356615164	XDYGLOIAEQJWFP-MOPGFXCFSA-N	300.442	5.277	30	1	DKEF	
CCCCCC=CCCCC[C@@H]1O[C@@H]1CCCCCCC(=O)O	2356876277	ZJBYWYMWLGWVKS-RBUKOAKNSA-N	324.505	5.876	30	1	DKEF	
C=C[C@]1(C)C=C2C(=C)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1	95912091	XUVZMOXTCRFGEP-ZIBCJSCZSA-N	300.486	5.423	30	1	DKEF	biogenic,in-vitro
CCCCCCCCO/N=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C	103212501	YTWLKAPPNGELQH-NFUBANOASA-N	319.533	6.678	30	1	DKEF	
CCOc1ccc(C(=O)/C=C/c2csc3ccccc23)cc1	299866590	PBTZSZJJMHLIQZ-FMIVXFBMSA-N	308.402	5.196	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@@H]1C=CC=CC=CCCCC(=O)O	2356494862	VFTVUGKTWCHJEC-RBUKOAKNSA-N	318.457	5.204	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)O	2356501638	IOAMLRWLTANBPN-NLWGTHIKSA-N	302.458	5.538	30	1	DKEF	
N#CCCCCCCc1ccc(CCCc2ccccc2)s1	26953263	XPWRGONBRTWFPS-UHFFFAOYSA-N	311.494	5.940	30	1	DKEF	
C=C[C@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C	26957132	MBELKWLMKCFMAD-IMWRDGPWSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCOC(=O)c1ccc(O)c(O)c1	44306629	ARMHHBJSMKGRPM-UHFFFAOYSA-N	322.445	5.176	30	1	DKEF	
C=CCc1cccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12	587084848	HRCFTIFTAIYDNY-UHFFFAOYSA-N	319.795	5.160	30	1	DKEF	
CCCCCCC[C@@]1(CCCC)NCCc2cc(C)c(F)cc21	962092999	OHAROCTXEGNNMP-OAQYLSRUSA-N	319.508	6.026	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	40974419	MXYATHGRPJZBNA-ZRSLWSEBSA-N	302.458	5.206	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCCCC(=O)CC(=O)c1ccccc1	85773078	LRUAQNOCINSQGB-UHFFFAOYSA-N	316.485	6.140	30	1	DKEF	endogenous,in-man
N#Cc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12	587629147	WEZLYHCMZIBDFH-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
CC(C)C1=CC=C2C(=C(O)C[C@@H]3C(C)(C)CCC[C@@]23C)C1=O	2356572526	DKSUDZCPGGAVMB-UZLBHIALSA-N	300.442	5.126	30	1	DKEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC=C(C)CC[C@@H]12	2356628393	RCAHBKAGTYTMES-RBUKOAKNSA-N	300.442	5.277	30	1	DKEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)CCC=C(C(=O)O)CC[C@@H]12	2356760972	WFSJUNZXGBJBSF-QYZOEREBSA-N	302.458	5.372	30	1	DKEF	
C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)[C@@H](C)C(=O)O	13650242	JVNZTBXNNSQXJS-WLGYDACISA-N	314.469	5.849	30	1	DKEF	
C=C[C@H](C)OC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29317335	YJODALGKMRIMFY-DEMPXONBSA-N	322.489	5.228	30	1	DKEF	
CC1=CCCC(C)(C)[C@@H]1CCC(=O)/C=C/c1ccc(Cl)cc1	40836147	DNASNFACZSGUKI-UFUQCMIWSA-N	316.872	6.085	30	1	DKEF	
CCCCCCCC/C=C/CCCCCCC(C)(C)C(N)=O	43285582	IEWCYKTWXJRFFE-VAWYXSNFSA-N	309.538	6.145	30	1	DKEF	
CCCCCCCCCCCCCCCCC(=O)OCCC	114198460	SXTULBAGGXUEQH-UHFFFAOYSA-N	312.538	6.811	30	1	DKEF	
C=C1CC[C@H]2[C@]3(C)C[C@@H]3CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	238766752	PCLDEDSUWNZZDJ-MPUUQHMZSA-N	302.458	5.206	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)C(=O)CC(C)=CCC1	2356467626	XYGZKBQEGUFULA-UXHICEINSA-N	302.458	5.152	30	1	DKEF	
CCCCC[C@H]1O[C@H]1CC=CCCCCCCCCCC(=O)O	2356472022	IQTLUAOJSNPZIR-MOPGFXCFSA-N	324.505	5.876	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)OC	2356512503	VUMAULZSHISJFX-NMKBPFOZSA-N	320.517	5.765	30	1	DKEF	
CCCCCC=CCC=CC=CC=CC[C@H]1O[C@@H]1CCC(=O)O	2356666503	ANXVUHHMAOYZPG-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
COc1cccc(-c2cc(CS)nc3c2oc2ccccc23)c1	587367026	WPYQTEMJZFEIBH-UHFFFAOYSA-N	321.401	5.086	30	1	DKEF	
C=C[C@](C)(O)CCC[C@@H]1C(=C)CC[C@]2(C)[C@H](C)CCC[C@]12C	2356788477	CDHMOHBZYOOELP-YMQHIKHWSA-N	304.518	5.893	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12	38602815	XNRBKWSISMUNFK-GEUXUOHFSA-N	300.442	5.135	30	1	DKEF	
C=CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	38496835	VELNRUQKTBZUOH-NRFANRHFSA-N	315.525	5.048	30	1	DKEF	
CCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc21	84670087	VVIVXLSMCQKHBD-UHFFFAOYSA-N	301.498	5.208	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc(SC2CC2)c1	587919757	VGUOYSWPRLUSHR-UHFFFAOYSA-N	314.837	5.003	30	1	DKEF	
CCCCCCCCCCN1CC[C@H](c2cccc(O)c2)C1	1857653502	FBOQGLSPTCBDLZ-IBGZPJMESA-N	303.490	5.322	30	1	DKEF	
C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21)OC	2356340696	VRVYZZJPEDVTBX-VIYGXFRKSA-N	304.518	6.157	30	1	DKEF	
CC1=C2C[C@H]3CC[C@H](C)[C@@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1	2356368045	KYHGMAMSMKVWEW-DCZDKMHXSA-N	324.464	5.057	30	1	DKEF	
CCCCCCC=CCCCC(=O)CCCCCC(=O)OC	2356483096	WPOCKHFWIUAZSR-UHFFFAOYSA-N	310.478	5.376	30	1	DKEF	
C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@]2(C)CC1	2356788228	WSGXBPRPBRULLQ-VNTMZGSJSA-N	302.458	5.104	30	1	DKEF	
CCCCCCCC/C=C\CCCCCC[C@H](F)C(=O)O	73277976	SRASYCWJVNDWSC-IBSYWUHOSA-N	300.458	6.057	30	1	DKEF	
C=CCCC/C=C\CCCC(=O)CCCCCCCCCC	85830944	FHJCKWVRJORHEH-QBFSEMIESA-N	306.534	7.169	30	1	DKEF	
C=CCc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587966667	KJFVETWJWPRHSA-UHFFFAOYSA-N	304.437	5.131	30	1	DKEF	
O=C(/C=C/c1cccnc1)c1ccc2ccc3ccccc3c2c1	1772623558	GONLWTWOUQDZRN-KPKJPENVSA-N	309.368	5.284	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)[C@@H](/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	84641049	ICHOXYDNXCNWBS-FVHABGRZSA-N	314.469	5.705	30	1	DKEF	
CCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(OC)c1	86002288	WJIHRWSIAQDRRT-GOSISDBHSA-N	322.489	5.225	30	1	DKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C	2356801377	QODASVXZVOOUSU-UVYVZVFLSA-N	314.513	5.766	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C	38259714	FHQUKAJSXNCFAA-ZSXPUABSSA-N	316.485	5.461	30	1	DKEF	
CCCCCCCC/C=C\C=C/C=C/[C@H](O)CCC/C=N/O	169332262	GHJAWXJFDOMCMC-GWOBHOQDSA-N	307.478	5.397	30	1	DKEF	
C=C(CCC=CC=CCC(C)C)C[C@H](C)CC(C)=CC(=O)O	2356471470	XQIKRXUJLGQAKM-SFHVURJKSA-N	304.474	5.929	30	1	DKEF	
CC(=O)C=CCCCCCCCCCCCCc1ccccc1	2356756542	MRIJVCUMMLLFRJ-UHFFFAOYSA-N	314.513	6.665	30	1	DKEF	
CCCCCCCCCCCCC[C@H](O)C=CCCC(=O)O	2356793346	KJHXFKFCRQJHEC-SFHVURJKSA-N	312.494	5.469	30	1	DKEF	
CCCCCCCCCCCCCCCCCC[C@@H](N)CO	42784651	QYARWNWHFURUOU-HXUWFJFHSA-N	313.570	5.958	30	1	DKEF	
C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccco2)C[C@H]1C(=C)C	299832495	HHHHPCWUOFSNIH-FUHIMQAGSA-N	314.425	5.177	30	1	DKEF	
C=CCc1cccc2nc(-c3ncsc3-c3ccccc3)[nH]c12	587028323	RFVIZRKTVIRFOJ-UHFFFAOYSA-N	317.417	5.082	30	1	DKEF	
O=C(C(=CNc1ccc(F)cc1)c1ccccc1)c1ccccc1	2356309373	AFJCNJQETNWVQK-UHFFFAOYSA-N	317.363	5.162	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@@]2(C)CC1	2356357321	RSZLIDGUVCFNFA-KPACCLEDSA-N	316.485	5.596	30	1	DKEF	
CCCCCCCCCCCCCC[C@H]1COC(=O)C[C@H]1O	49746257	BDAOYLUJGVMKGV-ZWKOTPCHSA-N	312.494	5.002	30	1	DKEF	
CCCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N	66112473	MFSPWYLNSRLUEJ-UHFFFAOYSA-N	319.880	5.536	30	1	DKEF	
C[C@@H](/N=C1\CCCCCN1)c1ccc2oc3ccccc3c2c1	169326627	PCHQXSHARIXMPH-CQSZACIVSA-N	306.409	5.209	30	1	DKEF	
Cc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2[C@H](C)C#N)c1	587630871	RREKSKSRRRKHMA-LLVKDONJSA-N	312.775	5.563	30	1	DKEF	
C=C1C[C@@]2(C)CC=C(C)CCC=C(C)CC=C2[C@H]1C(C)(C)O	2356791577	ISJCQOQKSMBDJU-PZJWPPBQSA-N	300.486	5.733	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]32C)C1	238760045	QMZKBAQNFAMESG-SQEGATDGSA-N	316.485	5.295	30	1	DKEF	
CC#CCCCCCCCc1nc2cc(Cl)c(F)cc2[nH]1	587957194	SCNNCGHFIVMEMH-UHFFFAOYSA-N	306.812	5.262	30	1	DKEF	
CC(=O)C=C(C)C(=O)C(C)=CC(C)=C[C@@H](C)C=Cc1ccccc1	2356508994	XTZUPPOKVRWRIX-INIZCTEOSA-N	322.448	5.333	30	1	DKEF	
CC(=CC=C[C@@H](C)CCC[C@@H](C)C=O)CCCc1ccoc1	2356796219	MZBFNMCTZBLZJO-IEBWSBKVSA-N	302.458	5.746	30	1	DKEF	
C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(COC)CCC[C@]12C	35259268	INBLAAWSUQYLMK-WRTQPQOASA-N	320.517	5.129	30	1	DKEF	
COc1ccc([C@H]2CC(O)=C/C(=N/C3CCCCCC3)C2)cc1	104703372	XBNAHJGECSLTGK-AXNLMSORSA-N	313.441	5.178	30	1	DKEF	
C=C(C)[C@H]1CC[C@]23C=C(C)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3	238743211	AGSHIDBRPZRUMH-HPUSYDDDSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCC[C@H]1C[C@H]1CCCCCCC(=O)OC	70455439	BDPPYMYGHDNBFT-RBUKOAKNSA-N	310.522	6.277	30	1	DKEF	biogenic,in-vitro
C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC)[C@@H]2CC[C@@H]1C3	238778922	LESNSHGANYUBKV-AOHSKODXSA-N	304.474	5.286	30	1	DKEF	
CCCCCC=CCC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)O	2356432216	UFPQIRYSPUYQHK-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
CO[C@@]1(C)C=C[C@H](C(C)C)CCC(C)=CC(=O)CC(C)=CCC1	2356437009	CURKPQUIRKLGEJ-TZIWHRDSSA-N	318.501	5.646	30	1	DKEF	
C=C1CCC[C@@](C)(C(=O)O)[C@H]1CCC(C)=CCCc1ccoc1	2356784202	NPBFIUPKYIBQEI-AZUAARDMSA-N	316.441	5.386	30	1	DKEF	
N#Cc1ccc(Oc2cccc(Oc3ccccc3)c2)cc1C#N	1630065	UDRBBLYLQBOFSK-UHFFFAOYSA-N	312.328	5.015	30	1	DKEF	
CCCCC/C=C\C=C\CC(=O)CCCCCCCCCC	137856125	OOYMTGLPPRCUKK-WREYUNAZSA-N	306.534	7.169	30	1	DKEF	
C=CCCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587490759	URHDFYJJVWVIFV-HXUWFJFHSA-N	316.441	5.205	30	1	DKEF	
O=C(/C=C/c1cccc(Cl)c1)c1ccc2ccccc2c1O	1857608127	ZPHAVIPIXGHVRH-DHZHZOJOSA-N	308.764	5.095	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@H](O)C(C)(C)Cl	2356584633	MOARSUKXBXQYKA-FTEYMNFISA-N	324.936	5.864	30	1	DKEF	
C=C1C=C2[C@]3(CCC[C@@H]3CO)CC[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@]23C	2356691349	GSMITNPVOWJAGL-XELQZDGNSA-N	324.508	5.280	30	1	DKEF	
CC1=CC(=O)C[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C	39046748	LZGGEDPKFAGFRM-FCDRMGDPSA-N	300.442	5.190	30	1	DKEF	
CCCCCCCCCN=c1ccn(CCCCCC)cc1	42963473	NTVRYVJMYCBYTQ-UHFFFAOYSA-N	304.522	5.720	30	1	DKEF	
C=C1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4C(C)C)[C@@]2(C)CC1	100242776	YUDUQGLCBDGGNA-WKOLOUIMSA-N	310.525	6.554	30	1	DKEF	world
N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2ccc(F)c(Cl)c12	587628956	CCBSFXWPTUVLHK-UHFFFAOYSA-N	323.129	5.292	30	1	DKEF	
CCc1oc2ccccc2c1C#Cc1cc(Cl)ccc1OC	587911889	WKZUYFQRVCVDGB-UHFFFAOYSA-N	310.780	5.057	30	1	DKEF	
C=C1C=C2CCC[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@@]23C1CCCCC1	2356370323	ZLUZLZOTMMPGEK-MBWHEUGSSA-N	308.509	6.452	30	1	DKEF	
O=C1C(=CC=Cc2ccccc2)CCC1=C1SCCCS1	2356660646	KWBQJNTZNQPXIW-UHFFFAOYSA-N	314.475	5.071	30	1	DKEF	
C#CC=CCCCCCCCCC[C@@H](C)CCCCCCCC	2356755930	DTMBGZKWJUUFNJ-QHCPKHFHSA-N	318.589	8.073	30	1	DKEF	
CCCCCCCCCCCc1cc(=O)c2c(O)cccc2o1	1622625	CQTVVLLURKBIKT-UHFFFAOYSA-N	316.441	5.572	30	1	DKEF	biogenic
CCCCCCCCCCCCCCC(=O)OCCC(C)C	96015153	OTEMMEILUZWZME-UHFFFAOYSA-N	312.538	6.667	30	1	DKEF	in-vitro,metabolite
CCCCCCCCCCCCC(=O)c1cccc(C(=O)O)c1	1857753128	ODMWKNZWUVNSSD-UHFFFAOYSA-N	318.457	5.879	30	1	DKEF	
N#Cc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	29151289	ALGXBOGTSMRCNH-UHFFFAOYSA-N	319.367	5.408	30	1	DKEF	
CCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	43705836	ZGUSAZNJASVWEY-UHFFFAOYSA-N	319.489	6.108	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)CC[C@@]12C	238763589	XEHUNSCHBCCOJX-SUBHDGCFSA-N	318.501	5.685	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC)[C@H]2CC[C@H]1C3	2356442644	LESNSHGANYUBKV-OIUNUZSUSA-N	304.474	5.286	30	1	DKEF	
C=C[C@]1(C)C=C2[C@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)CC1	2356631889	RRYPRCLLARNSER-YANNOABASA-N	302.458	5.206	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(CC(=O)O)CCC[C@@]23C)C1	3981139	JPTYTZASFHUDCV-CZKYVTRISA-N	316.485	5.596	30	1	DKEF	
CCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1	198752514	VXMNUDFIHMERAX-OBGWFSINSA-N	321.549	6.256	30	1	DKEF	
CCc1cc(C)cc(CC)c1C#Cc1cc(Cl)ccc1OC	587899639	BJQHPBRLYFJHFW-UHFFFAOYSA-N	312.840	5.182	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1	2356645402	OVWBANAWDJXNHJ-DENIHFKCSA-N	313.529	5.938	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@@H]([C@]2(C)CO2)CCC(C)=CCC1	2356841818	MIEWOGXTDVXGTN-YRPNKDGESA-N	304.474	5.186	30	1	DKEF	
CCCCCCCCCCCC(=O)OCCc1ccc(O)cc1	138262756	ALKVKOUORCSRJH-UHFFFAOYSA-N	320.473	5.399	30	1	DKEF	
C=C1CC/C=C(\C)CC[C@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)C	238769384	IGKFNPVVYQKSIH-MMPHEUFTSA-N	302.458	5.215	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@@H]1CCC[C@H](CO)C1	2356726583	XVVRFNKELXTOPV-ZNIACJICSA-N	302.502	5.050	30	1	DKEF	
CCCCCCCC/C=C\C=C/C=C/[C@@H](O)CCC/C=N/O	169332260	GHJAWXJFDOMCMC-QYVAYNTESA-N	307.478	5.397	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OCC	238749997	XJNIXCSLMHLSTK-FCVDOJIQSA-N	324.505	5.574	30	1	DKEF	
C=C(C)[C@H]1CC(=O)C(C)=CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1	299815302	OEPTXZKKXAKLNP-DFQSSKMNSA-N	302.458	5.152	30	1	DKEF	
C[C@H](C#N)c1cccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1	587188037	NXKDDJBKAIXSNZ-CYBMUJFWSA-N	303.409	5.154	30	1	DKEF	
CCC=CC[C@@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)O	2356709713	RGZIXZYRGZWDMI-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@H]2O[C@@]2(C)CC1	2356788229	WSGXBPRPBRULLQ-ZGXWSNOMSA-N	302.458	5.104	30	1	DKEF	
CCCCCCCCCCCCCCC[C@@H](C)C1=NCCN1	38142110	PMMGAGVYCSUSTD-LJQANCHMSA-N	308.554	6.106	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@@H](c3c([nH]c4ccccc34)C2(C)C)[C@@H]1N=C	2356443648	SEYHLDBMJISGBK-CUYZEOOHSA-N	306.453	5.214	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O	71319452	IADAPKLAERAWQU-PGCPYWQFSA-N	312.453	5.625	30	1	DKEF	
C=CCc1cccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c12	586878007	ABQXZNZXDIJGQG-UHFFFAOYSA-N	324.427	5.934	30	1	DKEF	
CCCCCCCCCCCCCCC/C=C/C(=O)N1CCC1	1857639576	FZOWZZIWKSJLQM-FBMGVBCBSA-N	321.549	6.256	30	1	DKEF	
C#C[C@H](O)C=CCCCCCCCCCC[C@@H](C)CCCC	2356545449	SURKFLRAAGNOJW-SFTDATJTSA-N	306.534	6.264	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC	2356548906	JHSRBCGXRJIQOD-JYAXBFRTSA-N	316.485	5.461	30	1	DKEF	
C=CCCCCCCCCCOc1ccc(C(=O)OC)cc1	113527254	DRTZXVAPPILMKI-UHFFFAOYSA-N	304.430	5.159	30	1	DKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCCCC	138614960	MGRABISZXSXVCR-HSZRJFAPSA-N	324.637	9.074	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@H]1C=Cc2c(O)cc(C)cc2O1	2356768698	RNFCPLIVUSQZKH-FUHWJXTLSA-N	312.453	5.638	30	1	DKEF	
CC(C)c1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1	36382273	APAPDZCWPMWXHL-GOSISDBHSA-N	308.396	5.479	30	3	DKEF	
CCCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)O	26576803	GJRHKTRZNFHKPF-DQSGYLJSSA-N	322.489	5.083	30	1	DKEF	
CC(C)/C=C1\C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O	28568560	PTANBYHUNIXKEU-MYCFIXSUSA-N	324.464	5.010	30	1	DKEF	in-vivo
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CCC=C(C)CC[C@H]12	299807125	RCAHBKAGTYTMES-MOPGFXCFSA-N	300.442	5.277	30	1	DKEF	
CCCCCCC=CC[C@H](O)CCCCCCCC(=O)OC	2356737260	GSDRPKJZNUOSDT-SFHVURJKSA-N	312.494	5.168	30	1	DKEF	
CCCCCC[C@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1ccccc1	100821403	XJVDZQSRNSVYOD-IBGZPJMESA-N	324.464	5.545	30	1	DKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@@](C)(NC=O)[C@@H]2CCC(C)=C[C@@H]12	238768331	WMAHNGKKCCZVIS-UWHLTILDSA-N	315.501	5.176	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCC(=O)O	43910132	NRXVUSOALZTQAG-MIZWOLRVSA-N	324.505	5.876	30	1	DKEF	
CCCCCCCCn1cc(CCN(C)C)c2ccccc21	84727054	WQPBWXACMKPWMG-UHFFFAOYSA-N	300.490	5.106	30	1	DKEF	
CC=CC(=O)C[C@H](O)CCCCCCCC=CC=CC=CCC	2356550969	WIKLLSIIEIYWLT-OAQYLSRUSA-N	318.501	5.692	30	1	DKEF	
C=C1C=C2C3(CCCC3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C	2356704564	YQMNDFHNPWQYCO-KQYVMLQNSA-N	314.513	5.360	30	1	DKEF	
C=C[C@]1(C(=O)O)CC[C@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)C1	238743674	WVXROCNFAQJVAO-JSJNYSNDSA-N	302.458	5.206	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)CCC=C(C(=O)O)CC[C@H]12	2356463935	RSEPFMSDFDKJDO-NLWGTHIKSA-N	302.458	5.516	30	1	DKEF	
CC1(C)C(=O)C(=Cc2ccc(Cl)cc2Cl)[C@H]2C[C@H]1C2(C)C	2356521862	OUQWAKQRJZOSSG-HIFRSBDPSA-N	323.263	5.648	30	1	DKEF	
CCCCCCCCSC1=CC(=O)c2ccccc2C1=O	95589621	WCNSNPPKUQKLNH-UHFFFAOYSA-N	302.439	5.043	30	1	DKEF	
CCCCCC/C=C/CCCC/C=C/CCCCCC(=O)O	102181993	YWBNXYNLHNWVRC-SCCLZRITSA-N	308.506	6.665	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1C	587903089	WIYWAPMWCJRZBU-UHFFFAOYSA-N	306.792	5.210	30	1	DKEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)C(C(=O)OC)=CCC[C@@H]32)C1	2356525651	WWNPASKJGRKALG-SFUAEMGMSA-N	316.485	5.295	30	1	DKEF	
C[C@@H]1CC/C(=N\Nc2nc(-c3ccc4ccccc4c3)cs2)C1	169330821	IOEYSHPYQPFVLW-AJMWVYNUSA-N	321.449	5.551	30	1	DKEF	
CCCCCC/C=C/C(=O)/C=C/C=C/C/C=C/CCCC(=O)O	169692752	REZQZAZCKDRFIJ-PKGNMPNXSA-N	318.457	5.396	30	1	DKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1cccc(N=[N+]=[N-])c1	963242833	QIWKKMSWQCSOCK-FOIQADDNSA-N	320.440	5.549	30	1	DKEF	
C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC)[C@H](CC[C@H]1C)[C@H]32	2356400625	DZSYHJSSKDLOCB-NTHNXFDUSA-N	301.518	5.195	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O)CCC/C=N/OC	26637275	CYSCOAIQBJMTIO-VVPHADLQSA-N	319.489	5.345	30	1	DKEF	
COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccccc1	29322906	QWNTVVCUAPCKKV-PKNBQFBNSA-N	320.413	5.320	30	1	DKEF	
CCCCCCCCc1ccc(C2CCC(N)(C#N)CC2)cc1	73198068	WETZBYXVXWWUNR-UHFFFAOYSA-N	312.501	5.468	30	1	DKEF	
CCCCCCCCCCCCCCC/C=C/C(=O)CCOC	85846768	UTSWKGVXNYKHFW-ISLYRVAYSA-N	324.549	6.630	30	1	DKEF	
C#C[C@@H](O)CCCCCCCCCCCCCCCC(C)C	14591176	SRHQHYAGPLADAU-OAQYLSRUSA-N	308.550	6.488	30	1	DKEF	biogenic
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1Cl	1857647497	SFGIJBIFNSXLSF-HBKJEHTGSA-N	308.808	5.560	30	1	DKEF	
O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1)c1ccc(O)cc1	82152119	PYWBYOLDXKFFPI-YIXHJXPBSA-N	318.347	5.094	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(C#N)c2c1	587642167	PXAFZSGQJBBTER-LBPRGKRZSA-N	308.812	5.873	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O	2356498796	JFQBNOIJWROZGE-MBOZVWFJSA-N	304.474	5.596	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)OC1CCC1	49746500	ZXFZOKUCUCOAGE-UHFFFAOYSA-N	310.522	6.563	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)CC=C(C)CCC=C(C(=O)O)CC[C@@H]12	1857742752	RSEPFMSDFDKJDO-HBFSDRIKSA-N	302.458	5.516	30	1	DKEF	
CCCCCCCCCCCCCCC(=O)C[C@H](O)CCC	85663640	SGLIGOVXSAHBRY-LJQANCHMSA-N	312.538	6.198	30	1	DKEF	endogenous,in-man
CCCCCCCCCCCCCC[C@@H](OCC)C(=O)O	100034970	DHXGLAFFTGVMIF-QGZVFWFLSA-N	300.483	5.567	30	1	DKEF	
CCCCCCC[C@@]1(CCCC)NCCc2c(C)ccnc21	963073490	VGSANRKVXXHZLK-HXUWFJFHSA-N	302.506	5.282	30	1	DKEF	
CCCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1	49877947	NCZLRNAZYKORHW-UHFFFAOYSA-N	322.445	5.176	30	1	DKEF	
CCCCCCCCCc1nc2c3ccccc3ncc2n1C	72175511	RPQZRDLSFFVZHG-UHFFFAOYSA-N	309.457	5.415	30	1	DKEF	
CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1	103242478	OAAXUVBOELLOHV-UHFFFAOYSA-N	321.892	5.015	30	1	DKEF	
C=CCNC(=O)/C=C/CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(=C)C	169700545	HCJKJGVLSCAUCC-AYLUNBTKSA-N	315.501	5.200	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c([C@H](C)C#N)c2c1	587640989	HUCUESSUYSCOOD-ZIAGYGMSSA-N	320.411	6.115	30	1	DKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356545429	JKTCVURCUCFDGC-KOWYNTSXSA-N	302.502	5.192	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1	2356645403	OVWBANAWDJXNHJ-SIKLNZKXSA-N	313.529	5.938	30	1	DKEF	
O/N=C1\CCC(C2CCCC2)=C1c1cccc(C(F)(F)F)c1	169349367	NWDDEMNQYSPLEQ-RCCKNPSSSA-N	309.331	5.273	30	1	DKEF	
C=CCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587275924	HZNJMVLWCFPJQN-UHFFFAOYSA-N	318.844	6.576	30	1	DKEF	
C=C(C)[C@H]1CC[C@@]2(C)C(=C(C)C=C(CNCC)C23CCCC3)C1	2356366075	YZZFMFPDIOPBSH-RXVVDRJESA-N	313.529	5.795	30	1	DKEF	
CCCCCCCCC=CC=CC=C[C@@H]1O[C@H]1CCCC(=O)O	2356657690	QDMMSQJFRJGCBE-OALUTQOASA-N	320.473	5.428	30	1	DKEF	
CCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1	27518974	JZZPPRDYLSARBF-LFYBBSHMSA-N	320.310	5.000	30	1	DKEF	
C=COC(=O)/C=C/c1ccc(OCCCCCCCC)cc1	43422582	BSJDDNSJKYRZDJ-NTCAYCPXSA-N	302.414	5.126	30	1	DKEF	
CCCCC/C=C\CCCCC[C@@H](C)CCCCCCCC	169622556	CFLRHPQYBXOMBU-MLUDITRGSA-N	308.594	8.460	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCCCCCCC(C)C	2356414991	WWRPDXSKUHAOGI-OAQYLSRUSA-N	306.534	6.264	30	1	DKEF	
ON=CCCCCCCCCCC=CCCc1cccnc1	2356551325	ZUXSQGXMQRZGFU-UHFFFAOYSA-N	302.462	5.541	30	1	DKEF	
CCCCCCCCCC=CCCCC[C@H]1CCC[C@@H](C)N1	2356857809	SMWKBCJXGQHOBQ-RTWAWAEBSA-N	307.566	6.774	30	1	DKEF	
CCCCCCCC/C=C/CCCCCCCCCCCC	78168186	QYFUFIOTSNHLGT-HTXNQAPBSA-N	308.594	8.604	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CCC(C)=CCC[C@]2(C)O[C@H]2C1	1857584960	NPKDOBIAPZDTFU-DEPCRRQNSA-N	304.474	5.184	30	1	DKEF	
CC[C@@H](C)C=CC=CC=CC(O)=CC(=O)C(Cl)(Cl)Cl	2356431621	XOJPDOWNAJBCPS-LLVKDONJSA-N	323.647	5.082	30	1	DKEF	
CCCCCCCCCC/C=C\CCCCCCCCCCO	199435913	WHESZEJVMWPTSE-QXMHVHEDSA-N	324.593	7.577	30	1	DKEF	
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@@H]1CC	299830614	XGHMVRSAJWZZHL-RTBURBONSA-N	308.506	6.195	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC(=O)C=C(C)C	2356656510	IUGQCWFPNKBCFB-HXUWFJFHSA-N	304.474	5.302	30	1	DKEF	
CCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC	49780445	POWBRSHEWGGJEN-GOSISDBHSA-N	309.494	5.464	30	1	DKEF	
CCCCCCCCCCCCCCCCCC[C@H]1CCCO1	103292421	VABFDSCPTCTDRR-QFIPXVFZSA-N	324.593	7.817	30	1	DKEF	
CCCCCc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1	587278044	CIKIELIDLGVIOE-UHFFFAOYSA-N	317.388	5.268	30	1	DKEF	
CCCCCC=CC=CC(=O)CC=CCC=CCCCC(=O)O	2356563204	SFIBXKABWRNYKQ-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(C)CC(=O)O	2356685879	JSNVJPLVHIOLEM-QKLQHJQFSA-N	304.474	5.596	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@H](c3c([nH]c4ccccc34)C2(C)C)[C@H]1N=C	2356443650	SEYHLDBMJISGBK-ROZLJVEFSA-N	306.453	5.214	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O	2356498795	JFQBNOIJWROZGE-HLIPFELVSA-N	304.474	5.596	30	1	DKEF	
CC1=CCC[C@H](C)CC(=O)[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC1	2356604788	GRWHYYURDARQCI-FTRWYGJKSA-N	302.458	5.034	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1	2356873856	YJMSQMBPLUQBGN-QRVBRYPASA-N	307.522	5.397	30	1	DKEF	
O=C(/C=C(\Nc1ccc(F)cc1)c1ccccc1)c1ccccc1	199266062	DIVBHUSRQVBOSU-HKWRFOASSA-N	317.363	5.162	30	3	DKEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(C)(C)C)cc2[nH]1	587066613	FOVFOGBIBFBZNC-UHFFFAOYSA-N	322.839	5.222	30	1	DKEF	
C=C1CC[C@@H]2[C@]3(C)C[C@@H]3CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC	2356559545	KAVIMIJQPMSPSK-DSVUQQCSSA-N	316.485	5.295	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356626891	NPKDOBIAPZDTFU-WAPOTWQKSA-N	304.474	5.184	30	1	DKEF	
C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	15167721	RHCBUXSXDFNUAG-JEQJTPLUSA-N	300.442	5.062	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)O	238767348	XSMNGDCOAWRVBS-OBEVQLELSA-N	304.474	5.596	30	1	DKEF	
CCCCCCCCCCCCC(=O)c1coc2ccccc12	391292526	PRHJPZGBKONPRZ-UHFFFAOYSA-N	314.469	6.927	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)CC[C@@]2(C)O[C@H]2CC1	2356502099	XQZQXQLDHMBISU-ZGXWSNOMSA-N	304.474	5.184	30	1	DKEF	
C[C@H](C=O)CCCCCCCCCC1(/C=C/C(=O)O)CCCC1	85510630	PYINCHZTKSSYHC-QIPRVMPFSA-N	322.489	5.534	30	1	DKEF	biogenic,in-vitro
CCCCCCCCO/N=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C	103215400	YTWLKAPPNGELQH-LCCZLJPHSA-N	319.533	6.678	30	1	DKEF	
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)C(C(=O)OC)=CCC[C@H]23)C1	238774102	WWNPASKJGRKALG-CZKYVTRISA-N	316.485	5.295	30	1	DKEF	
CCCCCCCCC=CCCCCC[C@@H]1CCC[C@H](C)N1	2356748631	MCONQKHTWCXBGX-LEWJYISDSA-N	307.566	6.774	30	1	DKEF	
CCCCCCCCCCCCCCCc1cccc(N)c1O	43422655	NDGLUHXDIBVRDR-UHFFFAOYSA-N	319.533	6.608	30	1	DKEF	
Cc1cccc2cc(/C=C/C(=O)c3ccsc3)c(Cl)nc12	73224873	ODCVJYFHOHXKLS-AATRIKPKSA-N	313.809	5.154	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC[C@@H]12	238766182	RCAHBKAGTYTMES-PAFZGCOJSA-N	300.442	5.277	30	1	DKEF	
CCc1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O	299834278	RTURZJNRQRVLPN-INIZCTEOSA-N	324.445	5.257	30	1	DKEF	
C=C1CC[C@@H]2CC(C)(C)CC[C@@]2(C)[C@H]1Cc1ccoc1CC=O	2356637876	IQLAEXBPFFIDNI-LVCYWYKZSA-N	314.469	5.362	30	1	DKEF	
C=C[C@]12C=C(C)CC[C@@H]1[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2	2356764589	SNPQJNDRKOIUIF-BDUQCRIQSA-N	302.458	5.206	30	1	DKEF	
C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@](C)(C#N)[C@@H]4CC[C@H]([C@H]2[C@@H]34)[C@@]1(C)C#N	2356454231	DGPOXKAQLWLGOB-LZKSQZAKSA-N	324.512	5.411	30	1	DKEF	
CCCCC[C@H]1O[C@H]1CCCCC=CCCCCCCC(=O)O	2356708842	FFYIZOYJCCKMDJ-MOPGFXCFSA-N	324.505	5.876	30	1	DKEF	
Cc1ccc2nc(-c3c[nH]c4ccc(Cl)cc34)c(C#N)cc2c1	73295601	ASJGPFAVONEYIP-UHFFFAOYSA-N	317.779	5.217	30	1	DKEF	
CCCCCCCCCCC/C=C\C=C/C(=O)NCC(C)C	195764487	DVBUHWFEXOSULX-WHEHHYQMSA-N	307.522	5.792	30	1	DKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O	238753290	XFHAKDIYTJGGSQ-DZXGNUPDSA-N	302.458	5.062	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C(=O)[C@H](C)C(=O)CC	2356401277	YMFDMDAQGGVIJO-NBOOPKSLSA-N	308.506	5.606	30	1	DKEF	
CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC	2356422213	JTSVQVYMBXVLFI-ZWKOTPCHSA-N	310.478	5.184	30	1	DKEF	
C#CC=CCCCCCCCCCCCC[C@@H]1C[C@@H]1C(=O)O	2356511864	QBBNHKUKSQCQFE-MOPGFXCFSA-N	304.474	5.578	30	1	DKEF	
CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O	13512419	KRSYJESLBARMQB-GZNUETOPSA-N	318.457	5.086	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@H](C)CCO	14654629	MLYITUYGTSZYPU-SSQQYMSJSA-N	306.490	5.383	30	1	DKEF	
CCCCCCCCCCCC/C=C/c1ccc2ccccc2n1	43443126	FARACXMRBWOYPL-GHRIWEEISA-N	323.524	7.559	30	1	DKEF	
CCCCCCCCCCCCCCCCC/C=C/C(=O)OC	70455488	SYHMKLURAMOAEN-FMQUCBEESA-N	324.549	6.977	30	1	DKEF	biogenic,in-vitro
COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2[C@@H](C)C#N)cc1	587624387	IYZMJPLQDLKMNT-LBPRGKRZSA-N	324.811	5.432	30	1	DKEF	
CCCCCCCc1c(C)[nH]c2cc(OC)c(Cl)cc2c1=O	64540003	YCUQAGKOHMNCIZ-UHFFFAOYSA-N	321.848	5.011	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CCC2(CCCC2)C3)C1	85550205	XTCQZLVAGIHWPQ-LSWJPFSZSA-N	310.525	6.986	30	1	DKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)C(=O)O	102184458	GLFSTVQYXPOBGJ-UHFFFAOYSA-N	312.494	5.902	30	1	DKEF	
C/C1=C\CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)O)CC1	166249647	OAWYUCSBLMUTFD-UTRNGOQDSA-N	304.474	5.088	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CC[C@@H]1C(C)(C)CCC[C@@]1(C)O	2356576157	PLLHWMYBSLKKMY-YZGWKJHDSA-N	308.506	5.007	30	1	DKEF	
COC(C)(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CCC=C(C)CC1	2356596320	IVESFYBFQSGMDH-PZJWPPBQSA-N	318.501	5.742	30	1	DKEF	
CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C	38144584	QXUKVIGEIGRVAI-IBGZPJMESA-N	315.505	5.155	30	3	DKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@@]21C	5893072	XFHAKDIYTJGGSQ-UDCWSGSHSA-N	302.458	5.062	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	103885192	DWTRNJFPDXIFSY-OBQKJFGGSA-N	316.485	5.129	30	1	DKEF	
C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12	587629331	KTDPOEGELVTZNQ-VIFPVBQESA-N	316.738	5.394	30	1	DKEF	
CCCCCC=CCC=CC=CC(=O)CC=CCCCC(=O)O	2356399384	ULAXHDZCBOQYGV-UHFFFAOYSA-N	318.457	5.396	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H](OC)C1	2356602870	OMQXWNAOHVCSNQ-HKBOAZHASA-N	320.517	5.582	30	1	DKEF	
CC(C)=CC(=O)C=C(C)[C@@H]1CCC=C(C)[C@@H]1C(=O)CC(C)C	2356652270	VGHIHIBHGFWPCH-ICSRJNTNSA-N	302.458	5.056	30	1	DKEF	
C=C1OC(=O)C(CCCCCC/C=C\CCCCCC)=C1O	238746999	WEJCWYXZRLTXMZ-HJWRWDBZSA-N	306.446	5.736	30	1	DKEF	
CCCc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cc1	587630853	RIKBCINQHAJUEP-UHFFFAOYSA-N	312.775	5.452	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N=[N+]=[N-])c2c1	587640773	JETJURYRWSDBDX-NSHDSACASA-N	324.815	6.944	30	1	DKEF	
Cc1cc2oc1C=C(C(C)C)CC[C@]1(C)O[C@@H]1CC[C@H](C)C2	2356416705	CAYPXRVDKAIIKY-KPOBHBOGSA-N	302.458	5.538	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@@]2(CN)CCC	2356638253	WWFCGZKHSIEJPS-PYXMZCFHSA-N	315.545	5.550	30	1	DKEF	
CCCCCCCCCCn1c(CCCCCC)cnc1N	72104847	BKRYJHZLHZXBDJ-UHFFFAOYSA-N	307.526	5.729	30	1	DKEF	
CCCCCCC[C@]1(CCC)NCCc2ccc(F)c(C)c21	962092481	NFAIWHZQESMHEE-FQEVSTJZSA-N	305.481	5.636	30	1	DKEF	
CCCCC/C(C)=N/Nc1nc(-c2ccc(C#N)cc2)cs1	1857750471	PVLVHEIBHMTIHD-DEDYPNTBSA-N	312.442	5.050	30	1	DKEF	
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC[C@@H](C)[C@@H]21	2356545461	TWDBGNMKSCXCJO-DZLVUEEJSA-N	304.518	5.748	30	1	DKEF	
O=C1C=C(c2cc3ccccc3o2)C[C@@H](c2ccc(F)cc2)C1	36389310	HNPPAWPOXYORHX-OAHLLOKOSA-N	306.336	5.102	30	3	DKEF	
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@]12O[C@H]2Cc1ccoc1	13457404	CNUIPJCNPFZJFE-ZULIPRJHSA-N	300.442	5.142	30	1	DKEF	
CCCCCCCCCCCCCC#CCCCCC(=O)O	64436621	HLNQNCPNBDSXTO-UHFFFAOYSA-N	308.506	6.336	30	1	DKEF	
CCCCCCC/C=C/Cc1nc2cccc3c2c(c1C)CC3	587212522	BSDVBAHRTWPJDR-MDZDMXLPSA-N	307.481	6.101	30	1	DKEF	
Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1	64380883	RHWSSVMHPLYFAR-UHFFFAOYSA-N	321.396	5.210	30	1	DKEF	
CCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2)cs1	169338738	MWLKWMIOLJOKNA-XDHOZWIPSA-N	321.877	5.832	30	1	DKEF	
O=C(/C=C/c1cccc2ccccc12)c1c(O)ccc2ccccc12	220460471	HETDJZOWUDESIR-WYMLVPIESA-N	324.379	5.595	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	2356687532	SIQMYYRJLSNVEO-YQXATGRUSA-N	302.458	5.206	30	1	DKEF	
CC1=C2C[C@H]3CC[C@@H](C)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1	2356368048	KYHGMAMSMKVWEW-SEFBGJTPSA-N	324.464	5.057	30	1	DKEF	
CCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](C)C[C@H]1C	2356497932	DIPXKPDEFBRLPH-JFIYKMOQSA-N	310.478	5.064	30	1	DKEF	
CCCCCCCCCCC[C@H]1Cc2cc(O)cc(O)c2CO1	2356485802	TZPFWDHZUWQCLM-SFHVURJKSA-N	320.473	5.460	30	1	DKEF	
C=C[C@](C)(O)C=CC=C(C)CCC=C(C)CC(=O)C=C(C)C	2356509841	CMEOBUBWMVWVIM-FQEVSTJZSA-N	302.458	5.078	30	1	DKEF	
O=C1/C(=C/c2ccc(Nc3ccccc3)cc2)Oc2ccccc21	169334617	NVGASNSFVUVFMU-ZHZULCJRSA-N	313.356	5.046	30	1	DKEF	
O=C1C=C(/C=C/[C@H]2C=CC=CC2)C[C@@H](c2ccc(Cl)cc2)C1	36388350	FXCUPKLHVBMFQS-XDWWLABZSA-N	310.824	5.401	30	3	DKEF	
CC1(C)CCCCCC[C@@H]2O[C@H]2CCCCCC(C)(C)C1=O	5538530	HMPXPHQKGBGQSI-IRXDYDNUSA-N	308.506	5.680	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C/CCc2coc(c2)C[C@]2(C)O[C@H]2C1	13454302	BVIWYRNDJAVSDT-PVKFXVAVSA-N	300.442	5.235	30	1	DKEF	
CC[C@@H](C)/C=C\C=C\C=C/C(O)=C\C(=O)C(Cl)(Cl)Cl	100308114	XOJPDOWNAJBCPS-SIUAKTHYSA-N	323.647	5.082	30	1	DKEF	in-vitro
CCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	238742632	ZSSJKLWYKZNDDV-ATNUXVQMSA-N	308.506	6.363	30	1	DKEF	
CCC=CCC=CC[C@@H]1O[C@@H]1CCCCCCCCCCCC	2356702706	QAYATLHQEDIKLZ-FCHUYYIVSA-N	320.561	7.367	30	1	DKEF	
C=CCCCCCCCC=CCCCCCCCCCC(=O)O	2356790888	GDKCHMFGTDGVTL-UHFFFAOYSA-N	322.533	7.055	30	1	DKEF	
CC[C@@H]1O[C@H]1CC=CCC=CCC=CCC=CCCCC(=O)O	2356410283	GPQVVJQEBXAKBJ-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)CCC=C(C)CCC=C(C)CC1=O	2356468923	VRMOMSAMFMVIOD-YSIASYRMSA-N	302.458	5.152	30	1	DKEF	
CC=CC(=O)C[C@@H](O)CCCCCCCC=CC=CC=CCC	2356550967	WIKLLSIIEIYWLT-NRFANRHFSA-N	318.501	5.692	30	1	DKEF	
CCCCCCCCCCN=c1ccn(CCCCC)cc1	42920932	NWDNZZODWYWOGZ-UHFFFAOYSA-N	304.522	5.720	30	1	DKEF	
C=C[C@@]1(C)CCC2=C(CC[C@]3(C)[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	238739837	UBOGRCPGKWZYDV-JSXRDJHFSA-N	316.485	5.740	30	1	DKEF	
C=CCn1c(C)cc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c1C	587627395	USYVBRFHNKMXNR-UHFFFAOYSA-N	323.827	5.273	30	1	DKEF	
Cc1nc(-c2ccc(-c3ccc(F)c(C#N)c3)cc2)c(C)s1	1772624360	NDBPHJJHSVYPRY-UHFFFAOYSA-N	308.381	5.105	30	1	DKEF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC(=O)C1	2356565003	LDROFFAQTPADQI-VDGAXYAQSA-N	304.474	5.232	30	1	DKEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2C[C@@H]([C@@]2(C)CO2)CC/C(C)=C\CC1	14921768	MIEWOGXTDVXGTN-WJIKPCRISA-N	304.474	5.186	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCCCCC(=O)O	96023475	VXCUECWODRDENC-KTKRTIGZSA-N	324.549	7.279	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)OC	238761857	VUMAULZSHISJFX-LFERKSGWSA-N	320.517	5.765	30	1	DKEF	
CCCC1(CCC)CC(=O)C([C@@H](CC)c2ccccc2)=C(O)O1	100785402	UQYNGOOFKMEYCN-INIZCTEOSA-N	316.441	5.278	30	1	DKEF	
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C\O)C(=O)CC[C@@H]32)C1	103569351	NNZPKJGWSFLBKX-RPTFBBGQSA-N	302.458	5.206	30	1	DKEF	biogenic,in-vitro
C=CCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521139	CYEMSPQQVVREAW-NRFANRHFSA-N	312.453	5.426	30	1	DKEF	
CCC=CCC=CCC=CC[C@@H]1O[C@H]1CC=CCCCC(=O)O	2356709317	YKIOHMXLFWMWKD-OALUTQOASA-N	318.457	5.204	30	1	DKEF	
Cc1ccc2c(c1)-c1ccccc1/C2=N\c1cccc2ccccc12	12462699	TWADIVAHKFPUBO-OCOZRVBESA-N	319.407	6.298	30	1	DKEF	
CCSC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29317223	YGBMMMOLNODPBP-KSTBUPHCSA-N	312.519	5.390	30	1	DKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)ccc2ccccc12	82157908	AHTYQZALRBUBBT-YRNVUSSQSA-N	308.764	5.095	30	1	DKEF	
CCCCCCCCCCCC[C@@]1(C)SC(O)=C(C)C1=O	101035455	XZTRYRGUEPIUIM-GOSISDBHSA-N	312.519	6.162	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C)c1C	587900376	OJOJDSZJXZFVOS-UHFFFAOYSA-N	305.204	5.019	30	1	DKEF	
CCCCCC=CCC=CC=CC=CC[C@H]1O[C@H]1CCC(=O)O	2356666500	ANXVUHHMAOYZPG-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
Cc1ccccc1N=C/C=C1/C=C(c2ccccc2)OC(C)(C)O1	263592283	TYQDHNGCJZBVNG-LDNMXAJFSA-N	319.404	5.405	30	3	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O	38410472	NALGVVPRJHXHNM-HSSOGYSNSA-N	306.490	5.676	30	1	DKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CCO	59155562	KBDJQCXWTFRFHA-FQEVSTJZSA-N	314.554	5.991	30	1	DKEF	in-vitro
Cc1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1	73314970	HJXBXPDZKDUCRG-BUVRLJJBSA-N	324.427	5.749	30	1	DKEF	
CCCCCCCCCCCC(=O)Nc1ccc2[nH]ccc2c1	299867577	QILHHFPKDNWXFO-UHFFFAOYSA-N	314.473	6.027	30	1	DKEF	
CC1=CCC[C@@]2(C)O[C@@H]2CCC(C)=CC=C(C(C)(C)O)CC1	2356421583	OAWYUCSBLMUTFD-UYAOXDASSA-N	304.474	5.088	30	1	DKEF	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1c[nH]c2ccccc12	3264217	CPZGGWOMIAUOGB-LFVJCYFKSA-N	323.399	5.039	30	1	DKEF	
CCCCC1CCC(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC1	586886257	BKIZHZJCSBEAHV-UHFFFAOYSA-N	315.848	5.552	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C(F)(F)F)c1	587913706	DAXHMZWBHLPPJH-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)C1=C(C)C(=O)[C@](C)(O)O1	136356576	RZTZCYIQYLIOJI-QXLSYPFCSA-N	322.489	5.003	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)OC	2356516088	KWNYELAPSDKCGK-WCUWYRCVSA-N	318.501	5.541	30	1	DKEF	
CC(/C=C(\S)Nc1ccccc1)=Nc1cccc2ccccc12	299872428	OLOZSOSMQBTIPQ-WVMGNHETSA-N	318.445	5.816	30	1	DKEF	aggregator
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	14656556	MXYATHGRPJZBNA-OMZCVMJRSA-N	302.458	5.206	30	1	DKEF	endogenous,in-man
C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	17129064	NIKHGUQULKYIGE-CWQWKTJFSA-N	302.458	5.040	30	1	DKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(=C)COC(=O)CC(C)C)C[C@H]12	2356391316	OZMMWIAPGUBHLU-QWFCFKBJSA-N	304.474	5.295	30	1	DKEF	
CCCCCC=CC[C@@H]1O[C@H]1CCCCCCCCCC(=O)O	2356431145	DTMJFRNHKXMKBD-OALUTQOASA-N	324.505	5.876	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1c1c(O)cc(CCCCC)cc1O	28568119	CODIXLGYYWMJFS-NJAFHUGGSA-N	316.485	5.926	30	1	DKEF	
C=C(C)[C@H]1CCC(C)=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	40848308	LHPFAXFJCWKZQW-PEQMNPEFSA-N	312.453	5.769	30	1	DKEF	
CCCCCCCCC1=C(CCCCCC[C@@H](O)C(=O)OC)C1	85912874	WXALBAWIQGNQSQ-LJQANCHMSA-N	324.505	5.312	30	1	DKEF	
CCCCCCCCCCOc1cc(OC)ccc1C(C)=O	225793793	WYRQSFIZFYONKH-UHFFFAOYSA-N	306.446	5.417	30	1	DKEF	
CCCc1ccc(-c2[nH]c3ccc([C@@H](C)CC)cc3c2C#N)cc1	587642775	QEGDEWAKLCRNEE-HNNXBMFYSA-N	316.448	6.173	30	1	DKEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)CC=C(C(=O)O)CC[C@@H]3[C@@H]12	139723418	PFAVBDISXGWGPS-UNNPPQAFSA-N	302.458	5.206	30	1	DKEF	
CCOc1cccc(C(=O)/C=C/c2ccc3ccccc3c2)c1	299869370	UNWPWPWYSMVKRV-ACCUITESSA-N	302.373	5.135	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(SC(F)F)cc1	587914914	IVDFWWPLNNZKTI-UHFFFAOYSA-N	324.779	5.063	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCC(C)=CC(=O)C[C@]2(C)O[C@@H]2C1	2356534939	UCOLQSNNKIYDRU-RLLQIKCJSA-N	302.458	5.152	30	1	DKEF	
COc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859710	BDOYDXBKCMEGLZ-UHFFFAOYSA-N	324.383	5.154	30	1	DKEF	
CCCCCCCCCCCCn1sc2ccccc2c1=O	59304308	FKCTXTZVXHJVNT-UHFFFAOYSA-N	319.514	5.984	30	1	DKEF	
CCCCCCCc1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1	96935117	ZHNPRCVWFWOCPO-UHFFFAOYSA-N	311.347	5.060	30	1	DKEF	
C=C(C(=O)O)[C@H]1O[C@H]1CCCCC=C(C)CCCCCCC	2356688859	OVTMMIODLAGFRV-ZWKOTPCHSA-N	308.462	5.262	30	1	DKEF	
CCCCCCCCCCCCCC[C@]1(C(=O)OC)O[C@@H]1C	43242443	WQGGIVHDXGYRAB-MJGOQNOKSA-N	312.494	5.408	30	1	DKEF	
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	43510250	NIKHGUQULKYIGE-XLQBFBSWSA-N	302.458	5.040	30	1	DKEF	
Cc1cc(O)c2c(c1)[C@H]([C@@H](C)CC[C@H]1OC1(C)C)CC[C@H]2C	84654335	LJYQHVCKEKYCTJ-JTOWHCCKSA-N	302.458	5.275	30	1	DKEF	
CCCCCCCCCC(=O)OCC[C@@H](C)CCCC(C)C	169622388	AYTFDXGLOXHJIA-IBGZPJMESA-N	312.538	6.523	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CC=CC(C)C	2356312621	IQXNZCGTOXFATA-OTWHNJEPSA-N	302.458	5.071	30	1	DKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(NC=O)[C@@H]2CCC(C)=C[C@H]12	2356448261	WMAHNGKKCCZVIS-BQJUDKOJSA-N	315.501	5.176	30	1	DKEF	
CCCCCC=CCC=CC[C@@H]1O[C@@H]1CC=CCCCC(=O)O	2356449942	DBWQSCSXHFNTMO-RBUKOAKNSA-N	320.473	5.428	30	1	DKEF	
CCCCCCCCN=c1ccn(C[C@@H](CC)CCCC)cc1	42989902	PIHCDDDOATYACV-FQEVSTJZSA-N	318.549	5.966	30	1	DKEF	
C#Cc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	586881763	ZEULNSCRAPMNQE-UHFFFAOYSA-N	318.379	5.518	30	1	DKEF	
C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12	587629314	KDONQCHFHQVTJS-SECBINFHSA-N	316.738	5.394	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(Cl)ccn3)c(C#N)c2c1	587639783	CPZBJHKYVKAJRX-LLVKDONJSA-N	309.800	5.268	30	1	DKEF	
CCC=CCC=CC[C@H]1O[C@@H]1CCCCCCCCCCCC	2356702707	QAYATLHQEDIKLZ-FGZHOGPDSA-N	320.561	7.367	30	1	DKEF	
C=C1C=C2[C@H](CCO)CC3(CCCC3)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C	85545259	YDWMDBLSDPONLT-HGNHLGAKSA-N	314.513	5.360	30	1	DKEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C)CCC/C(C)=C/C[C@@H]12	238746024	PIHHUFNXHPXEQX-OJJOMRAZSA-N	300.442	5.277	30	1	DKEF	
CCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279389	IOJBZCKPLFFRCV-UHFFFAOYSA-N	303.358	5.274	30	1	DKEF	
COc1ccc([C@H]2CC(=O)C=C(c3cccc(C(C)C)c3)C2)cc1	36382267	PZXCZQVMRDJWON-LJQANCHMSA-N	320.432	5.349	30	3	DKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	17129061	NIKHGUQULKYIGE-FUPFEQNASA-N	302.458	5.040	30	1	DKEF	
COC(C)(C)/C1=C\C=C(/C)CC[C@H]2O[C@@]2(C)CC/C=C(/C)CC1	169354320	IVESFYBFQSGMDH-XZRJJHDISA-N	318.501	5.742	30	1	DKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3	2356687530	SIQMYYRJLSNVEO-SQIBXOBRSA-N	302.458	5.206	30	1	DKEF	
CC[P+](CC)(CC)Cc1ccc(C(=O)c2ccccc2)cc1	84652456	JZXLMAUACIAOJD-UHFFFAOYSA-N	313.401	5.495	30	1	DKEF	
C=C[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255197417	AXSZNOPJKXHJAB-WWNUZKOOSA-N	300.486	5.112	30	1	DKEF	
CCCCCCCCc1c(O)cc(CCCCCCC)oc1=O	1772652488	TXDXZFJILUDPDA-UHFFFAOYSA-N	322.489	5.761	30	1	DKEF	
C=C1C=C2C3(CCCC3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C	2356704563	YQMNDFHNPWQYCO-FQUGODAKSA-N	314.513	5.360	30	1	DKEF	
CCCCCCCCCCCC[N+](CCC)(CCC)CCC	14096294	AMIYMOBCVUMAIJ-UHFFFAOYSA-N	312.606	6.954	30	1	DKEF	
C=C(CCCCCC)C(=O)Nc1ccc(Cl)c(Cl)c1	29462062	SAFKALZSEVVBTD-UHFFFAOYSA-N	300.229	5.459	30	1	DKEF	
CCCC/N=C(\c1cc(Cl)ccc1O)c1ccccc1Cl	100521841	ZGLIFVFRIOKQLE-JZJYNLBNSA-N	322.235	5.337	30	1	DKEF	in-man
C=C[C@@](C)(O)[C@@]1(C)C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1	1857744887	FGHXQYWCUDGWGS-NAYJHWTMSA-N	320.517	5.104	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O	2356501639	IOAMLRWLTANBPN-NSHGMRRFSA-N	302.458	5.538	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	13660270	YGBZFOQXPOGACY-NYDBLINCSA-N	302.458	5.372	30	1	DKEF	
C=C1COc2cc(CCCCC)cc3oc4c(C)ccc1c4c23	199332696	JNWBWFSVYIENLJ-UHFFFAOYSA-N	306.405	6.033	30	1	DKEF	
C=CC[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21	26279778	DODSGCDZRGGUAT-XOBRGWDASA-N	311.425	5.052	30	1	DKEF	
C=C(C#Cc1cc(Cl)ccc1OC)c1ccc(Cl)cc1	587898450	IQQFUNAVTRFABM-UHFFFAOYSA-N	303.188	5.067	30	1	DKEF	
C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)[C@H](OC)C1	13384804	OMQXWNAOHVCSNQ-JEUSEYSRSA-N	320.517	5.582	30	1	DKEF	
CCCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2	169331653	BMRSNSGWHCVZGB-UHFFFAOYSA-N	322.452	5.035	30	1	DKEF	
C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@H](CO)C[C@@H]3CC[C@@H](C1)[C@@]24C	2356352424	SURHFRPYKHBCAN-RMLDPDKQSA-N	312.497	5.280	30	1	DKEF	
C=C1C=C2CCC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C1CCCCC1	2356370322	ZLUZLZOTMMPGEK-KPUOSGPGSA-N	308.509	6.452	30	1	DKEF	
C#CC=C[C@H](O)CCCCCCCCCC[C@@H](C)CCCC	2356635754	JTABSNPYEJCSKG-SFTDATJTSA-N	306.534	6.264	30	1	DKEF	
CCCCCCCCCCCc1cc2c3c(cccc3n1)CC2	587212451	AETBRHWLKZDXKE-UHFFFAOYSA-N	309.497	6.407	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC=C(C)CCC=C(C(=O)O)CC[C@H]12	2356463936	RSEPFMSDFDKJDO-NSHGMRRFSA-N	302.458	5.516	30	1	DKEF	
C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(C#N)[C@@H]3CCC(C)=C[C@H]23)CO1	2356460435	VKCJWAYEGOUDLE-XIYVOTBMSA-N	311.469	5.190	30	1	DKEF	
C/C(=C1/CCC/C(=C(/C)c2ccccc2)C1=O)c1ccccc1	17720791	KSRIHQAATHFAEP-NWILIBCHSA-N	302.417	5.687	30	1	DKEF	
CCCCCCC=CCCC=CCCCCCCCC(=O)O	2356307060	MYAGXHBUNCSFGH-UHFFFAOYSA-N	308.506	6.665	30	1	DKEF	
CCCCCCCCCCCCCC(=O)C[C@H](O)CCCC	85663648	KPKHDMCPQMHIGR-LJQANCHMSA-N	312.538	6.198	30	1	DKEF	endogenous,in-man
C=C1CC[C@@H]2Oc3ccc(O)cc3C[C@@]3(C)[C@H]2[C@]1(C)CC[C@H]3C	2356794325	HVXAKNMHXDAITP-FVXHZLDESA-N	312.453	5.104	30	1	DKEF	
CCCCCC(=O)/C=C\C=C/CCCCCCCC(=O)OC	111475418	HUDBAHZLUKDZOP-SBHPKLHRSA-N	308.462	5.152	30	1	DKEF	
CCCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O	169685574	ARQHQMAVWMPBJF-OUKQBFOZSA-N	322.445	5.187	30	1	DKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O	200700066	MHSOJVKVACYHHZ-OGJIFNPOSA-N	318.457	5.396	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2cc(F)ccc12	587632705	IMKXAPJUJSVGMI-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
C=C[C@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C	26952716	SAKKFOGROINQKM-DIFIXFHHSA-N	316.485	5.295	30	1	DKEF	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C	33830288	WYJKGKPQXWDIQP-XFPKCUBTSA-N	316.485	5.461	30	1	DKEF	biogenic,in-vitro
C=C[C@@]1(C)CC[C@@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1N=C	34151358	CNYKHMCKXJOMHI-LKRGOLFISA-N	306.453	5.214	30	1	DKEF	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C	169295724	YGBZFOQXPOGACY-UDGDOAEMSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCCCCCCCCCCC=CC(=O)OC	2356368893	SYHMKLURAMOAEN-UHFFFAOYSA-N	324.549	6.977	30	1	DKEF	
C[C@H]1CC/C(=N/Nc2nc(-c3ccc4ccccc4c3)cs2)C1	169338764	IOEYSHPYQPFVLW-ZCBJIMFGSA-N	321.449	5.551	30	1	DKEF	
C=CCc1cccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12	587110329	ZKUHCWCRCKVEPO-UHFFFAOYSA-N	320.289	5.116	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C)CC(=O)O	2356685878	JSNVJPLVHIOLEM-MBOZVWFJSA-N	304.474	5.596	30	1	DKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@H](C)CCO	2356738938	MLYITUYGTSZYPU-SFHVURJKSA-N	306.490	5.383	30	1	DKEF	
C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC1	5132424	HUQBQHDAVDLYEP-IRLXVLQPSA-N	302.458	5.827	30	1	DKEF	
CCCCCCCCCCCCOc1cccc(O)c1C(=O)O	38155534	HMYWVVRALHTQJQ-UHFFFAOYSA-N	322.445	5.390	30	1	DKEF	in-vitro
CCCCCCCCCCCOCN1C=CC(=CN=O)C=C1	211457338	LOFNDUGKJJEFHA-UHFFFAOYSA-N	306.450	5.485	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CC=O)C(C)=O	253700375	KHXANDYJGSZWSM-HZZJSEPGSA-N	316.485	5.280	30	1	DKEF	
CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1	103242463	RCOGVNCOSVMVBW-UHFFFAOYSA-N	319.920	5.568	30	1	DKEF	
Cc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1	299840058	VFQQXYGTIDGKAW-KOARNGDQSA-N	312.416	5.525	30	1	DKEF	
CC(=CC=C[C@@H](C)CCC[C@H](C)C=O)CCCc1ccoc1	2356796220	MZBFNMCTZBLZJO-MJGOQNOKSA-N	302.458	5.746	30	1	DKEF	
CC[C@@H](C)C(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29254786	USOCFWWCAGLULU-PNPUQEMFSA-N	308.506	5.726	30	1	DKEF	
CC(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	40565090	VMMPHQXLJPXFFR-OAQYLSRUSA-N	323.411	5.297	30	1	DKEF	
CCCCCCCCNC(=O)/C=C/C=C(\C)CCC=C(C)C	44351591	FLHRPNBBSAXUED-KATGWBAQSA-N	305.506	5.712	30	1	DKEF	
C=C[C@](C)(CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C)OC	2356340694	VRVYZZJPEDVTBX-PFAUGDHASA-N	304.518	6.157	30	1	DKEF	
C=C(C)[C@@H]1CCC(=C)[C@@H](Cc2occc2C)[C@@]1(C)CCC(=O)O	2356388636	MISLDQYVNNBESZ-QKLQHJQFSA-N	316.441	5.160	30	1	DKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCc1cc(O)ccc1O	2356623498	JJJNVPBHJYTLFL-LJQANCHMSA-N	314.469	5.749	30	1	DKEF	
CC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC/C(C)=C/[C@H]2OC1	138195245	HACHOOOQCLDTSB-HKTJMPSSSA-N	302.458	5.106	30	1	DKEF	
CCCCCCCCCCNC(=O)Nc1cccc(Cl)c1	59894791	NQPNCFYEKUYDPJ-UHFFFAOYSA-N	310.869	5.602	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@@H](CO)NCC	82151952	SZIMUGUPXBFLOB-FQEVSTJZSA-N	313.570	5.828	30	1	DKEF	
CCCCCCC[C@H]1C[C@@H]1CCC(=O)NCCc1ccccc1	85835523	DBLLDTYDBSMYBP-PMACEKPBSA-N	315.501	5.122	30	1	DKEF	
CC[C@H](C)CCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21	13383304	KDTAIOIWWSESBU-ZDUSSCGKSA-N	323.436	5.313	30	1	DKEF	biogenic
CCCCCCCCCCCCCCCc1cc(O)ccc1O	43422629	IFTCIJGLDWOLSB-UHFFFAOYSA-N	320.517	6.732	30	1	DKEF	
C=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21	59110597	BYQJYMGWLBSQCY-OFQRWUPVSA-N	300.442	5.243	30	1	DKEF	
C=CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2	66076440	KTAWJILWMNLKGS-QWHCGFSZSA-N	310.828	5.023	30	1	DKEF	
C=CCC(C)(C)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587954358	QKLPOQZSBNVLHQ-UHFFFAOYSA-N	302.727	5.089	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)OC	2356516086	KWNYELAPSDKCGK-NMKBPFOZSA-N	318.501	5.541	30	1	DKEF	
CCCCCC=CCCCC[C@H]1O[C@H]1CCCCCCC(=O)O	2356876275	ZJBYWYMWLGWVKS-MOPGFXCFSA-N	324.505	5.876	30	1	DKEF	
C=C(/C=C/C1=C(C)CCCC1(C)C)C/C=C/C(C)=C/C(=O)O	28362705	NBQHBJHKVAZKSS-SILJERBESA-N	300.442	5.603	30	1	DKEF	
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@H](C)C=CC=C(C)C(=O)C1	253868679	FBCYNTCAJCSDGD-BEKAIBRUSA-N	302.458	5.008	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587528158	YMOWRZDLKCMILW-ZDPZECHZSA-N	324.464	5.282	30	1	DKEF	
CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O	2356709183	QZCMHXPXGACWLJ-UHFFFAOYSA-N	322.489	5.844	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@H]2C[C@H](C(C)(C)O)CCC(C)=CCC1	2356751502	KQSBJTJPCDQOJR-HBFSDRIKSA-N	306.490	5.168	30	1	DKEF	
CCCCCCCCCOc1ccc2[nH]cc(C[C@@H](C)N)c2c1	34801051	SKMHBRNQMXVJIR-MRXNPFEDSA-N	316.489	5.187	30	1	DKEF	
CCCCCC(=O)/C=C/C=C\C/C=C/C/C=C/CCCC(=O)O	39031959	YGJTUEISKATQSM-KIFLIQHDSA-N	318.457	5.396	30	1	DKEF	in-vitro
COc1ccc([C@@H]2CC(O)=C/C(=N/C3CCCCCC3)C2)cc1	104703368	XBNAHJGECSLTGK-QMWCZEAPSA-N	313.441	5.178	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](C)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O	2356648884	RYZWGMWTQHDMFP-IIMDRIAPSA-N	318.501	5.842	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	6032288	NIKHGUQULKYIGE-JSQCUCEHSA-N	302.458	5.040	30	1	DKEF	biogenic,in-vitro
C=C(CC/C=C/C=C/CC(C)C)C[C@@H](C)C/C(C)=C/C(=O)O	14822638	XQIKRXUJLGQAKM-DNIQSHCLSA-N	304.474	5.929	30	1	DKEF	
C/C(=N/c1ccccc1/N=C(\C)c1ccccc1)c1ccccc1	45354234	PFCURHIIXBZZGG-QFFDILLMSA-N	312.416	5.968	30	1	DKEF	
CCCCCCCCCCCCN(CC#N)c1ccccc1	201480304	NVPOSXFWPBTSMJ-UHFFFAOYSA-N	300.490	5.937	30	1	DKEF	
C#C[C@@H](O)C=CCCCCCCCCCC[C@H](C)CCCC	2356545447	SURKFLRAAGNOJW-NHCUHLMSSA-N	306.534	6.264	30	1	DKEF	
CCCCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C	85659644	PJHDGXKZPWJTBM-RTWAWAEBSA-N	310.566	7.281	30	1	DKEF	
C=C(C)[C@H]1CC[C@H](C)C=C1/C=C/C(C)=C\C=C/C(C)=C/C(=O)O	169354227	IADAPKLAERAWQU-VEELWEHPSA-N	312.453	5.625	30	1	DKEF	
CCCCCC/C=C\C[C@H](O)CCCCCCCC(=O)OC	238758284	GSDRPKJZNUOSDT-DVESRUBUSA-N	312.494	5.168	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3OC)c(C#N)c2c1	587641433	IUPYDAPBFPJTIP-ZDUSSCGKSA-N	304.393	5.229	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)CC1=O	2356606282	JLJMRDTYYDTGQL-YSIASYRMSA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)C(C)C	138702975	VVCPIYXWLZVSBR-UXHICEINSA-N	313.570	5.812	30	1	DKEF	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)C1CCCCC1	169329363	CNAWRUDGFWYNRF-DEDYPNTBSA-N	313.470	5.487	30	1	DKEF	
CC/C(=C\c1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(C)cc1	587967620	PBFNNLAIGKISQQ-GXDHUFHOSA-N	321.811	5.347	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)C(C)=CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356748650	OEPTXZKKXAKLNP-MISYRCLQSA-N	302.458	5.152	30	1	DKEF	
CCCCC/C=C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O	5510454	VHRUMKCAEVRUBK-UPNCTVPKSA-N	316.441	5.006	30	1	DKEF	in-vivo
CC(C)C1=CC=C2C(=C(O)C[C@H]3C(C)(C)CCC[C@]23C)C1=O	102235362	DKSUDZCPGGAVMB-OXJNMPFZSA-N	300.442	5.126	30	1	DKEF	
C=C1C(O)=C(C)[C@H](C=Cc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]12	2356448426	CWSHIHSWHXZXRV-FBBABVLZSA-N	312.453	6.143	30	1	DKEF	
CC(C)C1=CC=C2C(=C(O)C[C@H]3C(C)(C)CCC[C@@]23C)C1=O	2356572525	DKSUDZCPGGAVMB-JXFKEZNVSA-N	300.442	5.126	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	27639706	TVHDZSRRHQKNEZ-MGFONVBGSA-N	302.458	5.206	30	1	DKEF	biogenic,in-vitro
C=C1CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@H](C)CC[C@]1(C)[C@H]23	2356794323	HVXAKNMHXDAITP-ANXJSTTESA-N	312.453	5.104	30	1	DKEF	
Cc1cc2oc1C=C(C(C)C)CC[C@]1(C)O[C@H]1CC[C@@H](C)C2	2356416706	CAYPXRVDKAIIKY-UAOJZALGSA-N	302.458	5.538	30	1	DKEF	
C=C1CCC=C(C)CC[C@H]2C(=CCC=C(C)C)COC(=O)[C@@H]12	2356582211	XNRBKWSISMUNFK-OALUTQOASA-N	300.442	5.135	30	1	DKEF	
C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1	64532185	WOGKJRCNUNAYLU-IRTGHPOMSA-N	321.396	5.066	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCC(=O)O	96095303	ULAXHDZCBOQYGV-HEJOTXCHSA-N	318.457	5.396	30	1	DKEF	in-vitro
CCCCCCC[C@H](O)CCCCCCCCCCC(=O)O	199581790	HKANXUCILYKTHX-SFHVURJKSA-N	314.510	5.693	30	1	DKEF	
CCCCCCCC/C=C\C=C\C=C\[C@@H](O)CCC/C=N/O	43300143	GHJAWXJFDOMCMC-NBUASILOSA-N	307.478	5.397	30	1	DKEF	
CCCCCCCCCCCCCCC/C=C/C=C/C(=O)O	112960539	LNAVIIOBBICBIS-NBRVCOCJSA-N	308.506	6.665	30	1	DKEF	
C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C	207907683	QKVCQXKQUOAHOH-PXAYTBQSSA-N	306.490	5.094	30	1	DKEF	
C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2	38420238	OFWIOMYSQAMADB-CZKCSJLSSA-N	306.490	5.146	30	1	DKEF	
CCCCCCCCCC1=C(O)C(=O)c2sccc2C1=O	43411635	XPSJECKOZLXKIJ-UHFFFAOYSA-N	306.427	5.080	30	1	DKEF	
FC(F)(F)c1ccc(-c2cc(/C=N/c3ccccc3)on2)cc1	103251871	GOKJDNBAGSMFQP-SRZZPIQSSA-N	316.282	5.111	30	1	DKEF	
C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(C)=O)CCC[C@]12C	238748317	YBLIDJPVHJRRHG-DOIPELPJSA-N	300.486	5.877	30	1	DKEF	
CCCCCCCCCCCCOC(=O)c1cccc(O)c1O	49888695	GHIBFDQGXZBSEF-UHFFFAOYSA-N	322.445	5.176	30	1	DKEF	
CCCCCCCCCCCCCCCCC1=NCCCC1	73224268	CONNDXGZVSUUIR-UHFFFAOYSA-N	307.566	7.483	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCc1ccoc1	238779495	ORLWKSOCDKRSRK-GGPKGHCWSA-N	300.442	5.190	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(Cl)ccn3)c(C#N)c2c1	587639784	CPZBJHKYVKAJRX-NSHDSACASA-N	309.800	5.268	30	1	DKEF	
C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@@]2(C)CC1	2356788226	WSGXBPRPBRULLQ-LWYYNNOASA-N	302.458	5.104	30	1	DKEF	
CCCCCCCCCCOc1ccc(C[N+](C)(C)C)cc1	72105369	AVXOJHZPNVLXPD-UHFFFAOYSA-N	306.514	5.412	30	1	DKEF	
CC/C=C\C[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCCCCC	169622823	TWQDAGQBBAFCRD-DJJHFQMCSA-N	322.533	6.189	30	1	DKEF	
CCCCCCCCOC(=O)[C@@]12CCC[C@H]3C[C@@H](CC[C@H]31)C2	299849332	JMOPCGJYRNWZAE-AJYBTWMASA-N	306.490	5.497	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccccc3Cl)[nH]c12	587623197	ADQVPFUZFGUOMO-UHFFFAOYSA-N	301.176	5.322	30	1	DKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@@H](C)C(=O)OC	2356553013	KPDWNCQHEZMFCK-MTMXWMHZSA-N	304.474	5.151	30	1	DKEF	
CC(C)(C)c1cc(/C=N/Cc2ccncc2)cc(C(C)(C)C)c1O	82052901	IHSSJRIJTLCCPF-OEAKJJBVSA-N	324.468	5.001	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(F)ccc12	587633263	XCEVFNWHTUJMKQ-UHFFFAOYSA-N	305.139	5.152	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2=CCCC2)cc1	587906595	NBBJMMFGQQCFRR-UHFFFAOYSA-N	308.808	5.316	30	1	DKEF	
Cc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1	1857761348	ARAKKEIYVRDCOB-HYARGMPZSA-N	317.388	5.030	30	1	DKEF	
C=CCCCC=CC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1CC=CCC	2356523158	JEASEVRLKCJUIP-IVAOSVALSA-N	316.485	5.517	30	1	DKEF	
C=C[C@H](O)C#CCC=CCCCCCCCCCCCCCO	2356745983	KONJYMJPHDEBPI-NRFANRHFSA-N	320.517	5.157	30	1	DKEF	
C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC(=O)C1	197341553	LDROFFAQTPADQI-QYKIVKNPSA-N	304.474	5.232	30	1	DKEF	
O=C(/C=C/c1ccc2ccccc2c1)c1c(O)ccc2ccccc12	1857748084	SQDLBSNGFBMUKI-JLHYYAGUSA-N	324.379	5.595	30	1	DKEF	
C=C[C@]1(C)CCC2=C(CC[C@]3(C)[C@](C)(C(=O)O)CCC[C@@]23C)C1	2356491984	UBOGRCPGKWZYDV-ANULTFPQSA-N	316.485	5.740	30	1	DKEF	
C=C[C@](C)(O)CCC[C@@H]1C(=C)CC[C@]2(C)[C@H](C)CCC[C@@]12C	2356788474	CDHMOHBZYOOELP-ADAARDCZSA-N	304.518	5.893	30	1	DKEF	
C=C(C)[C@@H]1C/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(/C)CC1	238731759	VEFNCYGNRHYTPX-WHDWYGJZSA-N	302.458	5.827	30	1	DKEF	
N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2cc(Cl)c(F)cc12	587629045	DIGOOIVRNNERPI-UHFFFAOYSA-N	323.129	5.292	30	1	DKEF	
CCCCCCCCC=CCCCCCCCC(OC)OC	2356536459	WBNMCUYSZJIEFY-UHFFFAOYSA-N	312.538	6.643	30	1	DKEF	
C=CCC[C@@]12CCCC(=O)[C@@H]1Sc1ccc3ccccc3c12	1622812	OOHNHCSMMCSWHD-PMACEKPBSA-N	308.446	5.271	30	1	DKEF	
CC1=CC(C)(C)Nc2ccc(-c3c(C)sc(C#N)c3C)cc21	3832320	PPWIAXBZZBHOPE-UHFFFAOYSA-N	308.450	5.511	30	1	DKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O	26972184	GFLZVIUGJVSYJX-DTFKRFDDSA-N	302.458	5.049	30	1	DKEF	
C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC	85993645	QVGBOMRZGFYUNM-CNTRQJEFSA-N	318.501	5.541	30	1	DKEF	
CCCO/N=C1/CCCCCCCCCCC(=O)OCCC1	103212186	HVTWWNVLOADYIR-ZPHPHTNESA-N	311.466	5.007	30	1	DKEF	
C=C1CCC[C@]23Oc4ccc(O)cc4C[C@]2(C)[C@H](C)CC[C@@]13C	2356803349	WZYVJXDUUUEAEV-CGRMTHRGSA-N	312.453	5.249	30	1	DKEF	
C=CC=CCC=CC[C@@H]1O[C@H]1CCCCCCCCCCC	2356406980	MNOQVNSRLYAHLG-SFTDATJTSA-N	304.518	6.753	30	1	DKEF	
C=C[C@@](C)(O)C=CC=C(C)CCCC(C)=CC(=O)C=C(C)C	2356414915	VIRYEZHLSRFWIZ-HXUWFJFHSA-N	302.458	5.078	30	1	DKEF	
C=C[C@]1(C)C=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)CC1	2356631888	RRYPRCLLARNSER-MKFRZFLASA-N	302.458	5.206	30	1	DKEF	
CCCCCCCC/C=C/CCCCCc1ccc(C=O)[nH]1	85568891	CTSCBBDCQWLNNO-MDZDMXLPSA-N	303.490	6.237	30	1	DKEF	
CCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl	169337878	MFUINIHCWCXOGY-UHFFFAOYSA-N	317.324	5.930	30	1	DKEF	
Cc1cccc(CSC2=C(O)C[C@H](c3ccccc3)CC2=O)c1	299824231	BKLDIFDYQXPHMD-KRWDZBQOSA-N	324.445	5.145	30	1	DKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2c(C(=O)O)cccc12	587637501	APGVNAACCGMOOY-UHFFFAOYSA-N	312.716	5.128	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(C)=O)CCC[C@@]21C	2356575710	YBLIDJPVHJRRHG-MXEMCNAFSA-N	300.486	5.877	30	1	DKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@H](/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1	84641046	ICHOXYDNXCNWBS-MZPQLKQWSA-N	314.469	5.705	30	1	DKEF	
C=C(C(=O)OC)[C@@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1	139793965	CCLHTOSXGFHKGP-NEUPFZBPSA-N	316.485	5.915	30	1	DKEF	
C/C=C/C(=O)[C@@H](C)[C@@H](/C=C/C[Si](C)(C)C)c1ccccc1	195273837	SFXMVBAZWOSRDO-ZMYYYBNDSA-N	300.518	5.446	30	1	DKEF	
C=C(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)CC(=O)OC	2356388928	YGQIWTWLCNQDBT-RBUKOAKNSA-N	324.549	6.545	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CCC=C(C)C	2356611727	IGKFNPVVYQKSIH-OTWHNJEPSA-N	302.458	5.215	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21	13402194	CJJZEVAUBPFXFN-WSTLGDPDSA-N	302.458	5.372	30	1	DKEF	
CCCCCCCCCCC[C@H](N=O)c1cc(C)ccc1O	200710632	NFONIVRMILHYLH-SFHVURJKSA-N	305.462	6.429	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC[C@@H]12	238766205	RCAHBKAGTYTMES-DFWXUZPRSA-N	300.442	5.277	30	1	DKEF	
C=Cc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	39091644	YLMYDSDJOLJNOW-UHFFFAOYSA-N	320.395	5.788	30	1	DKEF	
C=C[C@@]1(C)CC[C@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1N=C	137643737	CNYKHMCKXJOMHI-RMYQPGKMSA-N	306.453	5.214	30	1	DKEF	
C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(CC(=O)O)CCC[C@@]23C)C1	27096165	JPTYTZASFHUDCV-ZIKUCTJESA-N	316.485	5.596	30	1	DKEF	
CCCCCCCCCCCCN1CCC([C@H](C)CO)CC1	36351372	HUCQABKJUGPSFW-LJQANCHMSA-N	311.554	5.248	30	1	DKEF	
CC1=C2CC/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1	166271071	FQSGKFWFVBTTIQ-KTZHRMJCSA-N	302.458	5.106	30	1	DKEF	
CC(=O)C=C(O)[C@@H](CC=C(C)C)CC=C(C)CCC=C(C)C	2356479641	XTHYJTPYULMWAM-IBGZPJMESA-N	304.474	6.073	30	1	DKEF	
CCC=CCC=CCC=CC[C@H]1O[C@H]1CC=CCCCC(=O)O	2356709316	YKIOHMXLFWMWKD-MOPGFXCFSA-N	318.457	5.204	30	1	DKEF	
CCCCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1	2356873855	YJMSQMBPLUQBGN-GUDVDZBRSA-N	307.522	5.397	30	1	DKEF	
CCCCCCCCCCCC[C@]1(C)SC(=O)[C@H](C)C1=O	53685027	WLBFJSWBGJQQJC-QAPCUYQASA-N	312.519	5.535	30	1	DKEF	
C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1	101220437	GBSDYRSNVCORPF-JEPWKTLESA-N	321.396	5.066	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cccc(SC(C)C)c1	587919652	RYCGQDOIEGMPTG-UHFFFAOYSA-N	316.853	5.249	30	1	DKEF	
CCCCCCCC/C=C\C/C=C\C/C=C\CCOC(C)=O	59725373	BNPSOFTUHIKBRZ-NWFXIAEYSA-N	306.490	6.139	30	1	DKEF	
C=CC(=C)CC[C@@]1(C)[C@H](C(=O)O)CC[C@@]2(C)C(C)=CCC[C@@H]21	238784293	IDFBKACEWOZHRY-ZULIPRJHSA-N	302.458	5.372	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c([C@H](C)C#N)c2c1	587642079	LUBRVZQPSWECSK-HUUCEWRRSA-N	302.421	5.975	30	1	DKEF	
C=C1CC2(CCCC2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@H]1CC2(C)C	2356731922	LUQJQHRYAVTSLI-ZZAJSIFASA-N	300.486	5.497	30	1	DKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(F)cc3)C2=O)cc1	1857636686	SJVNSAMKONYEGV-HBKJEHTGSA-N	322.379	5.054	30	1	DKEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@]4(CO4)[C@@H](CC[C@H]12)C3	2356604185	QXZOAPKNUPCJHX-MRUFQTNVSA-N	302.502	5.578	30	1	DKEF	
CCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1	13483258	TVRQQLBTOYAMMD-KMUHKHSISA-N	314.475	5.666	30	1	DKEF	
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N	29135815	SOVMHGDHBJDHCO-GNYGEYGVSA-N	323.480	5.341	30	1	DKEF	
CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)C(=O)CC	38927175	YMFDMDAQGGVIJO-PYKPSLLYSA-N	308.506	5.606	30	1	DKEF	
CCCCCC/C=C/C=C/CCCCCCCCCC(=O)O	59207316	UNFHLCKMPAPDAZ-XBLVEGMJSA-N	308.506	6.665	30	1	DKEF	in-vitro
COc1ccc(Cl)cc1C#Cc1cccc(C)c1C(F)(F)F	587914092	WWDSQVDXBLBJIY-UHFFFAOYSA-N	324.729	5.076	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](C)CC[C@]23C)O1	2356661202	UBIJKKPHASTKQL-AGMFQBESSA-N	304.518	5.989	30	1	DKEF	
CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1	36294649	SHSCKELICBAALI-PZJWPPBQSA-N	316.529	6.343	30	1	DKEF	in-vivo
CCCCCCCC/C=C\CCCCCCCC(=O)NC1CC1	43323432	SLHWKPYJQCETBE-KTKRTIGZSA-N	321.549	6.303	30	1	DKEF	
COc1ccc2c(c1)/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)CC2	95573535	YPFXUAOKEASJRF-DEDYPNTBSA-N	320.432	5.049	30	1	DKEF	
C=CCCC/C=C\C[C@H]1O[C@@H]1C/C=C\C[C@H]1O[C@@H]1CCCCC	238762380	MUBAAGOVXHHMCO-GIEKZQHISA-N	318.501	5.741	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1ccccc1	587901397	ATSYPSPLWOWMEI-UHFFFAOYSA-N	318.803	5.415	30	1	DKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H](C)CCO	2356738937	MLYITUYGTSZYPU-GOSISDBHSA-N	306.490	5.383	30	1	DKEF	
CC1=C2CC/C(C)=C\CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1	14968450	OQGXDKRHMBRZCS-YAYCVWJWSA-N	302.458	5.106	30	1	DKEF	
CSc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1	1772652010	JVUKFVCFTFCWOD-WOJGMQOQSA-N	310.447	5.283	30	1	DKEF	
CCCCCCCCCCCCCC=CC1=N[C@H]1C(=O)OC	2356416458	UOLCWKPNWDZCIP-GOSISDBHSA-N	307.478	5.240	30	1	DKEF	
CCCCCCC=CC[C@@H](CCCCC)CCCCCC(=O)O	2356680891	XPPKEJVYULBQRI-HXUWFJFHSA-N	324.549	7.135	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](OC)(CC[C@@H]3C(C)(C)CCC[C@@]23C)C1	2356766085	IPVVSPGAXNJMHH-ZVXZJYCBSA-N	304.518	5.990	30	1	DKEF	
CCCCCCCCCCCCCCCC(=O)NCCF	43676641	FNLSCJGUMUUCJE-UHFFFAOYSA-N	301.490	5.553	30	1	DKEF	
C=CCCC[C@@H]1O[C@@H]1CC=CCC=CC[C@@H]1O[C@@H]1CC=CCC	2356465563	ZOVXNMVFZTXOOJ-BQJUDKOJSA-N	316.485	5.517	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC=O)CCC[C@]23C)C1	2356558028	JXPKBFUNSZASSN-PFAUGDHASA-N	316.485	5.295	30	1	DKEF	
CCCCC[C@H]1O[C@@H]1CC=CCCCCCCCC(=O)OCC	2356737872	XJNIXCSLMHLSTK-RTBURBONSA-N	324.505	5.574	30	1	DKEF	
C=C1CC[C@@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@]2(C)[C@H]1CC(=O)O	209981550	RIZUAODWKFVFDS-LCJOCXTESA-N	316.485	5.762	30	3	DKEF	
CCCCCCCC/C=C\CCCCCC[C@H](CCC)C(=O)O	102180944	QWGQAJUZRWMSJR-DUQGCJEPSA-N	324.549	7.135	30	1	DKEF	
C=C1CCC[C@H]2[C@](C)(/C=C/[C@@H](C)C(=O)OC)[C@@H](C)CC[C@@]12C	169661547	KPDWNCQHEZMFCK-HKVBPMHOSA-N	304.474	5.151	30	1	DKEF	
C=CCc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12	587074277	UZMQSGVLXJEGCI-UHFFFAOYSA-N	322.839	5.415	30	1	DKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCc1ccoc1	2356457829	ADPXGTXMLRWKFG-HQRMLTQVSA-N	300.442	5.190	30	1	DKEF	
CCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1	35857318	RCVUQHFHSBQKIS-UHFFFAOYSA-N	321.298	5.077	30	1	DKEF	
CCCCCCCC/C=C\CCCCCCCCn1ccnc1	42764586	NFZFIVFGEPAIBY-KTKRTIGZSA-N	318.549	6.921	30	1	DKEF	
CCCCCCCCCCCC[C@@]1(C)SC(=O)[C@H](C)C1=O	53685026	WLBFJSWBGJQQJC-CRAIPNDOSA-N	312.519	5.535	30	1	DKEF	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1CC	299830602	XGHMVRSAJWZZHL-MOPGFXCFSA-N	308.506	6.195	30	1	DKEF	
C=C(C)[C@@H]1C[C@@H]2O[C@@]2(C)CCC=C(C)CCC=C(C)CC1=O	2356468921	VRMOMSAMFMVIOD-IHPCNDPISA-N	302.458	5.152	30	1	DKEF	
CCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1	49761835	CZUCVARHDLBFBC-UHFFFAOYSA-N	320.433	5.370	30	1	DKEF	in-vivo
C=C1CC2(CCCC2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C	85547333	LUQJQHRYAVTSLI-NPGRCNIMSA-N	300.486	5.497	30	1	DKEF	biogenic,in-vitro
C=C1OC(=O)C(CCCCCCC=CCCCCCC)=C1O	2356564240	WEJCWYXZRLTXMZ-UHFFFAOYSA-N	306.446	5.736	30	1	DKEF	
C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)COC(=O)[C@H]12	2356582214	XNRBKWSISMUNFK-RTBURBONSA-N	300.442	5.135	30	1	DKEF	
CCC=CC[C@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)O	2356709715	RGZIXZYRGZWDMI-RTBURBONSA-N	318.457	5.204	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c([C@H](C)C#N)c2c1	587639868	AAJFXGXTRGYKMT-ZIAGYGMSSA-N	320.411	6.115	30	1	DKEF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)C[C@H](O)C=C(C)C	2356441636	ZMPILQRIUBZDLT-WOJBJXKFSA-N	306.490	5.094	30	1	DKEF	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1	33954871	OQGXDKRHMBRZCS-FXFXMZOASA-N	302.458	5.106	30	1	DKEF	
C=CCn1nc(-c2ccccc2)c2cccc-2c1-c1ccccc1	34133485	WNLQLMHVRUBTMA-UHFFFAOYSA-N	310.400	5.508	30	1	DKEF	biogenic
CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1	49774874	OMMNGPZEJOZRMU-UHFFFAOYSA-N	305.506	6.461	30	1	DKEF	
CCCCc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1	587921757	XFAQAESXHFVONL-UHFFFAOYSA-N	318.445	5.691	30	1	DKEF	
C=CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2	66076442	KTAWJILWMNLKGS-OLZOCXBDSA-N	310.828	5.023	30	1	DKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc3ccccc3cc2[nH]1	587067348	VTPJHFJLRXSVSO-UHFFFAOYSA-N	316.791	5.078	30	1	DKEF	
C=C(C)[C@@H]1CCC(C)=CCCc2coc(c2)C[C@@]2(C)O[C@H]2C1	2356427485	BVIWYRNDJAVSDT-YZGWKJHDSA-N	300.442	5.235	30	1	DKEF	
CCCCCC=CCC=CC[C@@H]1O[C@H]1CC=CCCCC(=O)O	2356449941	DBWQSCSXHFNTMO-OALUTQOASA-N	320.473	5.428	30	1	DKEF	
CCCN(CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(C)(C)C)C1	27423546	ISVSGJNCZPOZQF-RWNPKEDZSA-N	320.521	5.313	30	1	DKEF	
CCCCCCCCCCCC[S@](=O)c1ccccc1O	71281700	ATGYTWZXHGGOQG-OAQYLSRUSA-N	310.503	5.421	30	1	DKEF	
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12O[C@@]2(C)c1ccoc1	238782942	OJZDXKDSLODBDN-LEAZDLGRSA-N	300.442	5.446	30	1	DKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C(C)(C)C)c1	587904344	JBRQAHRRYKWIHM-UHFFFAOYSA-N	312.840	5.354	30	1	DKEF	
C=C[C@@](C)(O)CC/C=C(\C)CC[C@@H]1C(C)(C)CCC[C@]1(C)O	238769175	PLLHWMYBSLKKMY-CEUICQFPSA-N	308.506	5.007	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3)c(C#N)c2c1	587643887	XZZBODHTNBSBPT-CYBMUJFWSA-N	304.393	5.229	30	1	DKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC1=CC(=O)OC1	2356537566	XFEMAWVCSOBMBK-SFHVURJKSA-N	302.458	5.359	30	1	DKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C(\CC=O)C(C)=O)[C@@H](C)CC[C@@]12C	38148111	KHXANDYJGSZWSM-WIVXBERBSA-N	316.485	5.280	30	1	DKEF	
C=C(C)[C@@H]1C[C@@]2(C)C[C@H]1c1c(c(C)cc3c1[nH]c1ccccc13)O2	101711578	WASZRCKUCAJVNG-JKSBSHDWSA-N	317.432	5.850	30	1	DKEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]12	137932076	RCAHBKAGTYTMES-DNOLVFTLSA-N	300.442	5.277	30	1	DKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)c(F)c3)c(C#N)c2c1	587641389	IMWDRRUCXBFHCA-LBPRGKRZSA-N	306.384	5.668	30	1	DKEF	
C=C[C@]1(C)C=C2CC[C@]3(C)[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	2356498612	DDDFKDVWVNFSCE-RQUKQETFSA-N	316.485	5.596	30	1	DKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC	2356548905	JHSRBCGXRJIQOD-FMWKFLBASA-N	316.485	5.461	30	1	DKEF	
C=C1CCC=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H]1CC2(C)C	2356604822	HOXHUCSLLFMLTP-AABGKKOBSA-N	324.464	5.561	30	1	DKEF	
CCCCCCCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1	367729152	FLBSCVODOFZYJW-NDENLUEZSA-N	318.464	6.026	30	1	DKEF	
Oc1ccc2ccccc2c1/C=N/c1ccc(-c2ccccc2)cc1	1857755643	ATXSSOKUNDQPKM-LFVJCYFKSA-N	323.395	5.963	30	1	DKEF	
C=C(C)[C@H]1CC=C(C)C[C@H]1c1c(O)cc(CCCCC)cc1O	3871848	ZTGXAWYVTLUPDT-QZTJIDSGSA-N	314.469	5.847	30	1	DKEF	biogenic
CCCCCC/C=C\CCCCCCCCCC(=O)OCC	59301022	XZMSLYSQJNCDQH-KTKRTIGZSA-N	310.522	6.587	30	1	DKEF	in-vitro
CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O	85883535	PYNCEZHRMYECCB-GOSISDBHSA-N	314.510	5.693	30	1	DKEF	in-vitro
CCCCCCCCCCCCCCCCC[C@@H]1CCCO1	103292415	CNGVJXXKZPSHSV-OAQYLSRUSA-N	310.566	7.427	30	1	DKEF	
CCCCCCCCCC(=O)CCc1ccc(OC)c(OC)c1	59636849	GDKBRPGQPSYBTE-UHFFFAOYSA-N	320.473	5.346	30	1	DKEF	biogenic,in-vitro
CC[C@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c([C@H](C)C#N)c2c1	587640988	HUCUESSUYSCOOD-UONOGXRCSA-N	320.411	6.115	30	1	DKEF	
CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCC(=O)O	43427361	HCWKXMUBYWRIJA-UXHICEINSA-N	324.549	6.969	30	1	DKEF	
CCCCCCCCN1CCc2c(c3cc(F)ccc3n2C)C1	71341660	HPNSIHLUNODDIT-UHFFFAOYSA-N	316.464	5.036	30	1	DKEF	
CCCCCCCCCCCCCCCCCCC[C@H](C)CC	80317353	KYNAMBZEFDQTOF-HSZRJFAPSA-N	324.637	9.074	30	1	DKEF	
CCCCCCCCCCCCC/C=C\CCCCCC(=O)O	169621971	OCABBSNESRDYKI-PFONDFGASA-N	324.549	7.279	30	1	DKEF	
Cc1cc(Cl)cc2c(CC#N)c(-c3ccc(Cl)cc3)[nH]c12	587624424	LVBVLHPAZWDVMF-UHFFFAOYSA-N	315.203	5.516	30	1	DKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@H](C)c2cc(O)c(C)cc21	2356462975	KYQQLZYPEFRXEG-XWESNNAXSA-N	302.458	5.035	30	1	DKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@H]2O[C@]2(C)CC1=O	2356606279	JLJMRDTYYDTGQL-DFQSSKMNSA-N	302.458	5.152	30	1	DKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C)[C@@H]1CCC[C@@H](CO)C1	2356726580	XVVRFNKELXTOPV-WWBKYCGGSA-N	302.502	5.050	30	1	DKEF	
C=C[C@@](C)(O)/C=C/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C	14505698	CMEOBUBWMVWVIM-VTHDTIALSA-N	302.458	5.078	30	1	DKEF	
CCCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1	26579952	GOBFMNHCRWYFQZ-UHFFFAOYSA-N	318.551	5.979	30	1	DKEF	
C/C1=C/CC[C@]2(C)O[C@@H]2CC/C(C)=C/C=C(\C(C)(C)O)CC1	169354316	OAWYUCSBLMUTFD-WJHMCGFZSA-N	304.474	5.088	30	1	DKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)[C@H]1C[C@@H](CC#N)C1(C)C	963228595	MAABBYTZEBYLFP-PBNJOUANSA-N	324.512	5.134	30	1	DKEF	
C=C(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CC(=O)OC	2356388926	YGQIWTWLCNQDBT-MOPGFXCFSA-N	324.549	6.545	30	1	DKEF	
CC1=CCCC(C)=CCC2=C[C@H](O)[C@@H](CC2=O)CC(C)=CCC1	2356782236	DFVHKIYTXPDJJK-CTNGQTDRSA-N	314.469	5.056	30	1	DKEF	
CCCCC[C@H](O)/C=C/C#CCCCCCCCCCC(=O)O	26576804	GJRHKTRZNFHKPF-FLXZHSAZSA-N	322.489	5.083	30	1	DKEF	
CCCCC/C=C\C/C=C\C=C1\C(=O)C=C[C@@H]1CCCC(=O)O	231931597	ZLXLLWHVBPUBML-VLVNIXTQSA-N	316.441	5.006	30	1	DKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@@]4(C)[C@]2(C)CC[C@H]1C3	2356711887	DZHQJYPZCULUJU-AUYGFBLUSA-N	300.486	5.545	30	1	DKEF	
C(=N/c1ccc(-c2nc3ccccc3s2)cc1)\c1cccs1	1660733	LSVWSSMVUGMPMU-XDHOZWIPSA-N	320.442	5.775	30	1	DKEF	
CC[C@@H](C)/C=C/C=C/C=C/C(O)=C/C(=O)C(Cl)(Cl)Cl	14769827	XOJPDOWNAJBCPS-MMKQSSFTSA-N	323.647	5.082	30	1	DKEF	
CCCCC[C@@H](O)C#C/C=C/CCCCCCCCCC(=O)O	26579276	VCTZPDWVKGZNBK-SINXNMPMSA-N	322.489	5.083	30	1	DKEF	
CCCCCCCCCCCCCCOc1ccc(C(N)=O)o1	169337730	UOCXQFWZYLWJIM-UHFFFAOYSA-N	323.477	5.458	30	1	DKEF	
C#CCC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCCCC1	586877780	PBVPTWFPKHOAEP-UHFFFAOYSA-N	307.224	5.095	30	1	DKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](C)CC[C@]23C)O1	2356661204	UBIJKKPHASTKQL-MRUFQTNVSA-N	304.518	5.989	30	1	DKEF	
C=CCCCC=CCC=CCC=CCC=CC[C@@H](O)[C@H](O)C=C	2356791770	IYGJQPJDPCZHOJ-NHCUHLMSSA-N	316.485	5.036	30	1	DKEF	
C[C@H](C/C=C/C#CC(C)(C)N(C)C)Cc1cccc2ccccc12	29489392	DTNIGODCQAYKPI-OVKVCFKUSA-N	319.492	5.308	30	1	DKEF	
CCCCCCCC[C@@H](CCCCCCCC(=O)O)OC	158321482	OJVARKQKLHOOKH-KRWDZBQOSA-N	300.483	5.567	30	1	DKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(CCC#N)c2c1	587642811	OYJPEYICLUZRAW-MRXNPFEDSA-N	316.448	6.113	30	1	DKEF	
CC/C(=C\c1ccccc1C#N)c1ccc(C(F)(F)F)cc1	1772598335	GBYPVGQDTBHLGH-ACCUITESSA-N	301.311	5.528	30	1	DKEF	
C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C	2356593827	YGBZFOQXPOGACY-PIKOESSRSA-N	302.458	5.372	30	1	DKEF	
CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1	36388366	PYBYRZCQELYUMW-DKRLNXSXSA-N	302.845	5.849	30	3	DKEF	
C=C1CCCCCCCCCC[C@@H]1[S@@](=O)c1ccccc1	5600843	LCRFMDDGVBFMGW-PZJWPPBQSA-N	304.499	5.634	30	1	DKEF	
CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\OC(C)(C)C)C1	27423551	ISVSGJNCZPOZQF-JLUOLNIDSA-N	320.521	5.313	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)O	43510544	JFQBNOIJWROZGE-BTXJDFANSA-N	304.474	5.596	30	1	DKEF	
CCCCCCCCCCCCCCCCCCC/C=C/CO	238733583	OKKTYRGPTDQKSJ-QZQOTICOSA-N	324.593	7.577	30	1	DKEF	
CC(=O)CC[C@@H]1[C@H](C(C)C)CC[C@@]1(C)CC1=C(C)CCC1=O	238786567	XRYDERPVERIPTC-HQRMLTQVSA-N	304.474	5.114	30	1	DKEF	
CCCCCC/C=C\CCCCCCCCCCCCCC	169622558	SAHHVBUNBUSDIX-SQFISAMPSA-N	308.594	8.604	30	1	DKEF	
CCC=CCC=CC[C@@H]1O[C@@H]1CCCCCCCCCCC	2356604826	HQCGSJRACGWHOF-LEWJYISDSA-N	306.534	6.977	30	1	DKEF	
CC(C)=C[C@H]1CC(C)=CCCC(C)=CCC2=CC(=O)C=C1C2=O	2356624320	VCFIMWBIRXENPS-SFHVURJKSA-N	310.437	5.040	30	1	DKEF	
Cc1cccc(/N=C/C=C(\Cl)c2ccc3ccccc3c2)c1	6523069	AOUZJWQEHRJBDM-NGWRHAPDSA-N	305.808	6.130	30	1	DKEF	
CCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)O	85533831	KSDMISMEMOGBFU-JPFHKJGASA-N	306.490	6.441	30	1	DKEF	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@@H]1C3	103885185	DWTRNJFPDXIFSY-QGJLOBTQSA-N	316.485	5.129	30	1	DKEF	
C=C(C)[C@@H]1CC(=O)/C(C)=C/CCC/C(C)=C\CC[C@]2(C)O[C@@H]2C1	169354312	OGOAAKPRFPKQQC-XTLBCROGSA-N	316.485	5.542	30	1	DKEF	
COC(C)(C)/C1=C\C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1	169724693	IVESFYBFQSGMDH-UKAPGVRNSA-N	318.501	5.742	30	1	DKEF	
C#CCC1(C(=O)c2coc3ccc(Cl)cc23)CCCCC1	587276138	KHFKCXMSWXGFPW-UHFFFAOYSA-N	300.785	5.243	30	1	DKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C[C@H](O)C=CC1=O	40864124	DBUSTNYCUZODJT-QPMMVXPXSA-N	314.469	5.222	30	1	DKEF	
CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc(C)cc1	43066310	PWZQJKLIXMRMRT-IBGZPJMESA-N	309.434	5.117	30	1	DKEF	
CCCCCCCCCC[C@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O	53262294	SHAIGLACVDJUKQ-RLFYNMQTSA-N	312.519	5.391	30	1	DKEF	
O=C(C1=C(O)/C(=C/c2cccc(Cl)c2)CCC1)c1ccccc1	473086276	BLMZJFBSUFYOSW-FOWTUZBSSA-N	324.807	5.602	30	1	DKEF	
CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1	140333123	AAXYXPIEXPWADQ-HLUZSCPXSA-N	304.474	5.136	30	1	DKEF	
C=C[C@@](C)(O)CC[C@@H]1[C@]2(C)CC[C@@H](O2)[C@@]1(C)CCC=C(C)C	238756123	FUGISSVULNTWPU-MDMHHNQBSA-N	306.490	5.024	30	1	DKEF	
CC1=CC(=O)C[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](C)CC[C@@]12C	85671029	LZGGEDPKFAGFRM-WBCYEJBOSA-N	300.442	5.190	30	1	DKEF	
C=CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2	102822378	KTAWJILWMNLKGS-STQMWFEESA-N	310.828	5.023	30	1	DKEF	
CCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1	143313370	BXCDXYBBFPCRDB-NTCAYCPXSA-N	304.430	5.089	30	1	DKEF	
CCCCCCCCCNc1c2ccccc2nc2ccccc12	169325469	GEXMEOKVKYJBPW-UHFFFAOYSA-N	320.480	6.551	30	1	DKEF	
Cc1ccc(C)c(N=C2CCCN2c2cccc(Cl)c2)c1C#N	2356820665	FNFVJBJUVDVZFO-UHFFFAOYSA-N	323.827	5.159	30	1	DKEF	
CCCCCCCC/C=C\C/C=C\C=C/C(=O)CCCC(=O)O	78937899	ULMVEQWNDGUUBR-IEQFDQMRSA-N	320.473	5.620	30	1	DKEF	in-vitro
C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1cccs1	169728134	ZURLJCKWPSBIST-ASMYIELASA-N	324.434	5.588	30	1	DKEF	
CCCCCCCCCCCCCCCC[C@](C)(O)CO	102186271	KGAJIIVHPGUGOH-IBGZPJMESA-N	300.527	5.601	30	1	DKEF	
CC1=CCC[C@]2(C)O[C@@H]2C[C@H]([C@]2(C)CO2)CCC(C)=CCC1	2356841821	MIEWOGXTDVXGTN-ZRNYENFQSA-N	304.474	5.186	30	1	DKEF	
C[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@@]1(C)CCc1ccoc1	238756460	MVHHYHKNJGYFIC-ZBMCGTDOSA-N	302.458	5.222	30	1	DKEF	
C=CCC[C@@]1(c2ccccc2)c2ccccc2C[C@@H](C)N1CCC	963238307	ZZEJCIKPSXGOHJ-AUSIDOKSSA-N	319.492	5.553	30	1	DKEF	
CCCCCCCCc1cn(C/C=C(/C)CCC=C(C)C)nn1	1857772662	HGPHPLYBYLFRRG-CYVLTUHYSA-N	317.521	5.874	30	1	DKEF	
CCCCCCCCCCc1c(C)cc(CCCOC)nc1C	1911580301	CZYASKZGLSJLTQ-UHFFFAOYSA-N	319.533	5.961	30	1	DKEF	
C=CC(=C)CCC=C(C)CC[C@H]1O[C@@]1(C)CC(=O)C=C(C)C	2356528123	QRINGOPCSWYDCI-UXHICEINSA-N	302.458	5.318	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(C)=O)CCC[C@@]21C	2356575712	YBLIDJPVHJRRHG-XRXFAXGQSA-N	300.486	5.877	30	1	DKEF	
CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCCO	43872236	WYTWLUPGUJCCSZ-LGDBWNHCSA-N	310.522	5.784	30	1	DKEF	
CCCCCCCN1CCc2c(c3cc(Cl)ccc3n2C)C1	71341795	KHJLKWOZHZGJIO-UHFFFAOYSA-N	318.892	5.160	30	1	DKEF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C	2356441633	ZMPILQRIUBZDLT-PMACEKPBSA-N	306.490	5.094	30	1	DKEF	
CCCCCCC=CCC=CCC=CCCCCCC(=O)O	2356465889	KSDMISMEMOGBFU-UHFFFAOYSA-N	306.490	6.441	30	1	DKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H](OC)c1ccoc1	2356479275	KACDPLJNYFGHRC-RCLSDMTESA-N	316.485	6.156	30	1	DKEF	
CCCCCCCC=CCCCCCCCCCC(=O)OC	2356691673	RVOHCTMLKCKEKX-UHFFFAOYSA-N	310.522	6.587	30	1	DKEF	
C=C[C@@H](O)C#CCC=CCCCCCCCCCCCCCO	2356745984	KONJYMJPHDEBPI-OAQYLSRUSA-N	320.517	5.157	30	1	DKEF	
C=C1C=C2[C@H](CCO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C	2356773385	YDWMDBLSDPONLT-OVIIUWAXSA-N	314.513	5.360	30	1	DKEF	
CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)[C@@]2(C)CCc1ccoc1	2356464881	DFYBEQDYTYLVGX-HUYLIWGRSA-N	300.442	5.190	30	1	DKEF	
CC1=CC=C(C(C)(C)O)CC[C@]2(C)O[C@@H]2CCC(C)=CCC1	2356792711	KBVHBTUQNQIBFR-QUCCMNQESA-N	304.474	5.088	30	1	DKEF	
C=C(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2	13301817	WNBPGFDYVSHZNY-YZGWKJHDSA-N	300.442	5.270	30	1	DKEF	biogenic
CCCCCCCCCCCCCCC(=O)C[C@@H](O)CCC	85663643	SGLIGOVXSAHBRY-IBGZPJMESA-N	312.538	6.198	30	1	DKEF	endogenous,in-man
CCCCCCCCC/C=C\C/C=C/Cc1cccc(O)c1	238769494	PZWFFIYAJQPBFR-SEGPTZFDSA-N	300.486	6.578	30	1	DKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3ccc4ncccc4c3)[nH]c12	587625500	JSODTEDNXUTFHT-UHFFFAOYSA-N	317.779	5.217	30	1	DKEF	
C=C1C=C2[C@H](CCO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C	2356773386	YDWMDBLSDPONLT-RPQUEDSGSA-N	314.513	5.360	30	1	DKEF	
N#Cc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1	3832157	HIJHZQHIPSBZTR-UHFFFAOYSA-N	321.383	5.282	30	1	DKEF	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	43409573	MXYATHGRPJZBNA-XIHRTOKZSA-N	302.458	5.206	30	1	DKEF	
CCCCCCCCCCCCNCc1ccc(OC)c(O)c1	44417235	JDKPVYCGWSWPHW-UHFFFAOYSA-N	321.505	5.411	30	1	DKEF	
C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12	587630911	SRDJCBRFQCLVCS-VIFPVBQESA-N	316.738	5.394	30	1	DKEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)CCCC(C)=CC[C@H]12	2356480762	PIHHUFNXHPXEQX-RTBURBONSA-N	300.442	5.277	30	1	DKEF	
CCCCCCCCC=CCCCCCC[C@@H](CC)C(=O)O	2356818928	DXOFMKNITCKTIS-LJQANCHMSA-N	310.522	6.745	30	1	DKEF	
CC(=O)/C=C/[C@@H](CC/C(C)=C/CC/C(C)=C/C(C)=O)C(C)C	29042323	VEYPRHOYJNHVSJ-CZFUTNSMSA-N	304.474	5.446	30	1	DKEF	
CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCCC(=O)O	43910128	NRXVUSOALZTQAG-QOLSVTOYSA-N	324.505	5.876	30	1	DKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(C#CCCO)=CCC[C@@]21C	72175354	WUOPLFOIMYJCQV-PSWRPDDJSA-N	316.529	5.587	30	1	DKEF	
C=C(C)[C@@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC1=O	140155474	XCLKNXURBGEDOT-HNRFUKNOSA-N	304.474	5.088	30	1	DKEF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@H](C)C(=O)CC1	2356461393	FFKOVFHESHSZPF-TWOQFEAHSA-N	302.458	5.034	30	1	DKEF	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(F)csc12	27857852	AVFJBNKRXUTNMS-FNORWQNLSA-N	315.457	5.078	30	1	DKEF	
CCCCCCCCO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C	103215403	YTWLKAPPNGELQH-DJQJQMNKSA-N	319.533	6.678	30	1	DKEF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CC=O)C(C)=O	169369186	KHXANDYJGSZWSM-QELPREMOSA-N	316.485	5.280	30	1	DKEF	
C=C1CCCCCCCCCC[C@@H]1[S@](=O)c1ccccc1	5600844	LCRFMDDGVBFMGW-FPOVZHCZSA-N	304.499	5.634	30	1	DKEF	
CCCCCCCCCCC/C=C/C=C/C(=O)NCC(C)C	137069440	DVBUHWFEXOSULX-JLXBFWJWSA-N	307.522	5.792	30	1	DKEF	
CCCCCC/C=C\CCC(=O)CCCCCCCCCC	144354253	UWGBVLNRVXTIKA-SQFISAMPSA-N	308.550	7.393	30	1	DKEF	
C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	257452681	JEGUVXRNDRXUDN-LCLWPZTBSA-N	302.458	5.372	30	1	DKEF	endogenous,in-man
CCCCCCCC/C=C\c1c(C)cc(CCCOC)nc1C	84652679	NVVNWMUZZOSCFN-QINSGFPZSA-N	317.517	6.041	30	1	DKEF	
CCCCCCCCCCCCCc1cc(OC)cc(OC)c1	86002270	KODGAAAPGFLEKL-UHFFFAOYSA-N	320.517	6.557	30	1	DKEF	
CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	138311427	XUTVYIBVBKBHHN-ZKWNWVNESA-N	318.501	6.607	30	1	DKEF	
Cc1ccc(C)c(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1	299834216	QUFZDSIEQCWXQP-INIZCTEOSA-N	324.445	5.312	30	1	DKEF	
CCCCCCCCC[C@@H]1C[C@@H]1CCCCCCC(=O)OC	2356629357	BDPPYMYGHDNBFT-MOPGFXCFSA-N	310.522	6.277	30	1	DKEF