smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCC/C=C/[C@H]1CCCCCCC(=O)O1	102264616	IDOOWUVOVPAOHC-WKOYGUFESA-N	280.452	5.559	30	50	CKEA	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/O)CC[C@H]12	253501049	XPZHAZFQUFNMAU-ROEYYKHUSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCC/C=C\CCCCC(C)C	86051833	XDBKLFODBADBED-YPKPFQOOSA-N	266.513	7.290	30	50	CKEA	
CCCCCCCCCCCCCCCC[C@H](C)C(=O)O	78199420	GBZDALHFANHWOF-SFHVURJKSA-N	298.511	6.579	30	50	CKEA	biogenic
N#Cc1cc2ccccc2c2sc3ccccc3c12	2028128	GYPYUZMIMNVANG-UHFFFAOYSA-N	259.333	5.079	30	50	CKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NO	43649670	LTXHELLMCCEDJG-KTKRTIGZSA-N	297.483	5.529	30	50	CKEA	in-vitro
O/N=C1/c2cc3ccccc3cc2-c2ccc3ccccc3c21	102295672	HSAOMCFVYPNKMJ-DQRAZIAOSA-N	295.341	5.200	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)OCC	64858950	XIRNKXNNONJFQO-UHFFFAOYSA-N	284.484	6.031	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)O	6072466	IPCSVZSSVZVIGE-UHFFFAOYSA-N	256.430	5.552	30	50	CKEA	endogenous,world
CC1(C)CCC[C@]2(C)C/C(=C/c3ccccc3)C(=O)C[C@H]12	230509281	LIUVFOKCJJCHTI-TWIOFQITSA-N	282.427	5.266	30	50	CKEA	
C=CC[C@H](Nc1ccccc1C)c1ccc(Cl)cc1	209283	FHMGKWLFCRSMCU-KRWDZBQOSA-N	271.791	5.378	30	50	CKEA	
CCCCCCCCCCCCCCNCCCCC	148166363	MCEFZEDPUQJRAT-UHFFFAOYSA-N	283.544	6.467	30	50	CKEA	
Cc1ccc(C(=O)/C=C\c2c(Cl)cccc2Cl)cc1	4582546	RFYXNLVUTQPPOO-KTKRTIGZSA-N	291.177	5.198	30	50	CKEA	
CCN1/C(=C\C(C)=Nc2ccccc2)Sc2ccccc21	334156976	MUSYZYNYQAOQOM-IDGWXYCYSA-N	294.423	5.253	30	50	CKEA	
C(=C/c1ccccc1)\C=N\c1ccc(Oc2ccccc2)cc1	2163784	XELDQMBWUJZAQB-GXBURBJQSA-N	299.373	5.895	30	50	CKEA	
CCCCCCCCCCCCCCCCNCCCN	100016111	UKNVXIMLHBKVAE-UHFFFAOYSA-N	298.559	5.406	30	50	CKEA	
CCCCCCCCCCCCCCCc1ccccc1	60238804	JIRNEODMTPGRGV-UHFFFAOYSA-N	288.519	7.320	30	50	CKEA	endogenous,in-man
Cc1cc(/C=N/C2c3ccccc3-c3ccccc32)oc1C	2546493	FKRWWDAARWWSFE-CIAFOILYSA-N	287.362	5.085	30	50	CKEA	
Cc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1	572185	KAHPEQDXZGHVQJ-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
Clc1ccc(/C=N/c2cccc3ccccc23)cc1	582221	UDMSFCIMUWEVRT-XDHOZWIPSA-N	265.743	5.244	30	50	CKEA	
CCCCc1ccc(/N=C/c2ccc(CC)cc2)cc1	3136397	CCVAGMKEDZKRLC-HMMYKYKNSA-N	265.400	5.342	30	50	CKEA	
CC[Si](CC)(CC)C(CC=O)[Si](CC)(CC)CC	2332241374	LJHCZBSTFSLCHR-UHFFFAOYSA-N	286.608	5.502	30	50	CKEA	
CC(=O)/C=C/c1cccc(Oc2ccc(C(C)(C)C)cc2)c1	1390373	LLAAMDBDFJZYDU-CMDGGOBGSA-N	294.394	5.379	30	50	CKEA	
CCOc1ccccc1/N=C/c1ccc(Cl)cc1Cl	2171767	HOJWQLBTDBHOJS-VCHYOVAHSA-N	294.181	5.143	30	50	CKEA	
CCCCCCCCCCCCCCCCC[C@H](C)O	100307458	QXYWIOWTBOREMG-IBGZPJMESA-N	284.528	6.629	30	50	CKEA	in-vitro
N#CCCCCCCc1ccc(CCCCCCC#N)cc1	45070987	FPLRPFITPXSUSG-UHFFFAOYSA-N	296.458	5.720	30	50	CKEA	
C/C(C[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\O	13801702	MFKZMGIKZYMPME-QCUKBLKESA-N	263.425	5.170	30	50	CKEA	
CCCCCCCCCCCC(=O)c1ccccc1	1680442	DJNJZIFFCJTUDS-UHFFFAOYSA-N	260.421	5.790	30	50	CKEA	
CCCCCCCCCCCCCCCCCC(N)=O	8437471	LYRFLYHAGKPMFH-UHFFFAOYSA-N	283.500	5.733	30	50	CKEA	endogenous,in-man
Cc1ccc(-c2ccc(/C=C/C(=O)c3cccs3)o2)cc1	4076140	GXDWBOZEIHUHPT-CSKARUKUSA-N	294.375	5.213	30	50	CKEA	
CCCC[P+](CCCC)(CCCC)CCCC	6845348	BJQWBACJIAKDTJ-UHFFFAOYSA-N	259.438	6.204	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC	67913216	HPEUJPJOZXNMSJ-UHFFFAOYSA-N	298.511	6.421	30	50	CKEA	endogenous,in-man
Cc1ccc(Cl)cc1/N=C/c1ccccc1Cl	2161758	YXWQLSHCPCTPAY-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CSc1ccccc1/N=C/c1ccc(Cl)c(Cl)c1	6520258	AFDWAAMXRNHCCV-RQZCQDPDSA-N	296.222	5.466	30	50	CKEA	
Oc1cccc(/N=C/c2c3ccccc3cc3ccccc23)c1	2162239	SPMBOHYRYKWQEY-HYARGMPZSA-N	297.357	5.449	30	50	CKEA	
CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O	4412972	HCUWXYBKPSKTAB-UHFFFAOYSA-N	294.438	5.598	30	50	CKEA	
C=C1C[C@H](C[C@H](C)CCC=C(C)C)O[C@@H]2C[C@H](C)CC[C@H]12	245377618	NNOLCPLJEUHKPQ-SCQOQHIRSA-N	290.491	5.909	30	50	CKEA	biogenic
CCCCCCCCCCCCCC(=O)OCCCC	43523929	DHAZIUXMHRHVMP-UHFFFAOYSA-N	284.484	6.031	30	50	CKEA	
C=C[C@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C	3589095	LFYJSSARVMHQJB-SZEUEKNRSA-N	256.389	5.344	30	50	CKEA	biogenic,in-vitro
C=C1C[C@]2(CC)C(=O)CC[C@H]2[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12	22059087	KVNYZZFGXXHVMG-CAVMOMJPSA-N	284.443	5.075	30	50	CKEA	in-vitro
C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@H](C)C[C@]21C	71786253	BSZCOTHKXCOSDJ-CWIFOLKKSA-N	262.437	5.010	30	50	CKEA	
CCCCCCCCCCCCNc1oc(C)nc1C#N	1857800651	OOBYWHVAIGDCMA-UHFFFAOYSA-N	291.439	5.188	30	50	CKEA	
O=C(/C=C(\Nc1ccccc1)c1ccccc1)c1ccccc1	15768706	HMISYHGFKCQJIH-SILNSSARSA-N	299.373	5.023	30	50	CKEA	
C=CCCCC[C@](C)(c1ccccc1)[C@@H](O)c1ccccc1	45074602	IENVEHFQUNDERJ-LEWJYISDSA-N	294.438	5.424	30	50	CKEA	
CCCCCCCCCCCCCC[C@@H]1CCC1=O	95619681	HTZLOIBLMXPDGR-QGZVFWFLSA-N	266.469	6.057	30	50	CKEA	endogenous,in-man
SCCCCCCCCCCC[C]1[CH][CH][CH][CH]1	103628458	AOHVXMVCTXWJQQ-UHFFFAOYSA-N	251.459	5.222	30	50	CKEA	
CCCCCCCCCC(C)=NNc1ccccc1	257358795	WMKJIQIMONQJCM-UHFFFAOYSA-N	260.425	5.615	30	50	CKEA	
CCCCCCCCCCCCCCCCCC(=O)O	4978673	QIQXTHQIDYTFRH-UHFFFAOYSA-N	284.484	6.333	30	50	CKEA	endogenous,fda
Fc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2162248	VWJJFGKLALMSFI-OEAKJJBVSA-N	299.348	5.883	30	50	CKEA	
Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1	86040671	PQHPWFRLYZXULX-RGVLZGJSSA-N	294.785	5.256	30	50	CKEA	
CCCCCC/C=C/CCCCCCCCCC(=O)O	8221053	UWHZIFQPPBDJPM-BQYQJAHWSA-N	282.468	6.109	30	50	CKEA	biogenic,in-man
CCCCCCCCCCC/C=C/CCCCC(=O)OC	100302009	QRTVDKVXAFJVRU-BUHFOSPRSA-N	296.495	6.197	30	50	CKEA	in-vitro
CC1(C)CCC[C@@]2(C)C/C(=C/c3ccccc3)C(=O)C[C@@H]12	230509322	LIUVFOKCJJCHTI-OVJGFSSASA-N	282.427	5.266	30	50	CKEA	
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C	1644304	LFYJSSARVMHQJB-QIXNEVBVSA-N	256.389	5.344	30	50	CKEA	endogenous,in-vitro
C[C@@](C#N)(c1ccccc1)C(c1ccccc1)c1ccccc1	3086270	PDGJCDXXSGMZMF-JOCHJYFZSA-N	297.401	5.300	30	50	CKEA	
C#C[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	12655312	MULUCORRSAVKOA-UFYCRDLUSA-N	294.523	5.810	30	50	CKEA	biogenic
C=C(C)C(=O)OCCCCCCCCCCCC	38141474	GMSCBRSQMRDRCD-UHFFFAOYSA-N	254.414	5.027	30	50	CKEA	in-vitro
C(=N/c1ccc(/N=C/c2ccccc2)cc1)\c1ccccc1	17784687	JEPNTPUNAKFAOY-YHARCJFQSA-N	284.362	5.188	30	50	CKEA	
CCCCCC/C=C\CCCCCCCC(=O)OC	100006508	IZFGRAGOVZCUFB-HJWRWDBZSA-N	268.441	5.417	30	50	CKEA	in-vitro
CCCCCCCCCCCC(=O)c1ccc(O)cc1	2163637	LQWPEACAJAMZQF-UHFFFAOYSA-N	276.420	5.496	30	50	CKEA	
Cc1ccc(SC#CSc2ccc(C)cc2)cc1	1595580	RBPVFTCBYAQCAT-UHFFFAOYSA-N	270.422	5.106	30	50	CKEA	
CC(C)c1cc2c(cc1C#N)C(C)(C)CCC2(C)C	3122387	LZRBJBBSHSOTCA-UHFFFAOYSA-N	255.405	5.031	30	50	CKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1	4158515	CWQHYFJTCHCEKA-ACCUITESSA-N	288.346	5.151	30	50	CKEA	
CCCCCCCCCCCCOc1ccccc1	60187055	CRBREIOFEDVXGE-UHFFFAOYSA-N	262.437	5.986	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@]43C)[C@H]1CCC2=NO	257356001	FCNZEKSRXMBWPR-AUTURXRWSA-N	287.447	5.025	30	50	CKEA	
CC1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	4492154	GGQPRMNUBBOBJE-PXXPDPNMSA-N	288.390	5.153	30	50	CKEA	
CCCCCCCCCCCC(=O)OCC(C)C	100015584	SZFOMJOELAAHAF-UHFFFAOYSA-N	256.430	5.107	30	50	CKEA	in-vitro
Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1Cl	254846503	LYHMECVACVGLBT-UHFFFAOYSA-N	295.769	5.258	30	50	CKEA	
C=CCCCCCCCCCCCCCCCCCC	59629047	VAMFXQBUQXONLZ-UHFFFAOYSA-N	280.540	7.824	30	50	CKEA	
CCCCCCCCCCCCCCC(=O)OCC	70454448	PTEYJUIKYIKULL-UHFFFAOYSA-N	270.457	5.641	30	50	CKEA	biogenic,in-man
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]1CC/C2=N\O	1857525072	XPZHAZFQUFNMAU-HSNULNLDSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCCN1CCCCCC1	14232938	GUSTUIJJPMXTTI-UHFFFAOYSA-N	267.501	5.783	30	50	CKEA	
C=CCc1ccc(N(c2ccccc2)c2ccccc2)cc1	44583756	YJYHPUGNMYKYNU-UHFFFAOYSA-N	285.390	5.885	30	50	CKEA	
CCCCCCCC[C@@H](CCCCCC)C(=O)O	59681557	JMOLZNNXZPAGBH-OAHLLOKOSA-N	256.430	5.408	30	50	CKEA	in-vitro
CCCCCCCCCCCCSCCCO	101016471	DJZRNYGSFROBKY-UHFFFAOYSA-N	260.487	5.023	30	50	CKEA	
N#C[C@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1	1621942	INRAXWSGRQZUST-FCHUYYIVSA-N	297.401	5.320	30	50	CKEA	
CCCCCCCCCCC/C=C/CCCCC(=O)O	32787113	CNVZJPUDSLNTQU-OUKQBFOZSA-N	282.468	6.109	30	50	CKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCCN	38141469	QGLWBTPVKHMVHM-KTKRTIGZSA-N	267.501	5.983	30	50	CKEA	in-vitro
CCCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1	30727277	YTOPFCCWCSOHFV-KDURUIRLSA-N	297.527	5.407	30	50	CKEA	endogenous,in-man
CCCCCCCCCC[N+](C)(C)Cc1ccccc1	2040103	UARILQSOMYIQCM-UHFFFAOYSA-N	276.488	5.404	30	50	CKEA	in-vitro
CCCCCCCCCC(=O)Nc1c(C)cccc1C	1732601	TYYUXSSFZDIFNU-UHFFFAOYSA-N	275.436	5.383	30	50	CKEA	
CC(C)(C)C#C[C@@]12CCCCCCCCCC[C@@H]1O2	3106320	WLIDUICVOHWQLD-WMZOPIPTSA-N	262.437	5.088	30	50	CKEA	
Cc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1	4276681	FWCCLQQDGFXYFH-BUHFOSPRSA-N	272.347	5.044	30	50	CKEA	
CCCCCCCCCCCCCc1cc(O)cc(O)c1	1531963	UXOGOSLLGMYCNL-UHFFFAOYSA-N	292.463	5.951	30	50	CKEA	biogenic,in-vitro
CCCCCCCCc1cccc(Br)c1	118909094	SVXNIBGYTOIBPP-UHFFFAOYSA-N	269.226	5.352	30	50	CKEA	in-vitro
CCCCCCCCCCOc1ccc(C(C)=O)cc1	2559041	UVDHIFJLWNPHLV-UHFFFAOYSA-N	276.420	5.409	30	50	CKEA	
CCCCCCCCCCCCc1ccc(O)cc1	2579166	KJWMCPYEODZESQ-UHFFFAOYSA-N	262.437	5.856	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCNC(C)C	59298508	KRVYVVWZAYMURR-UHFFFAOYSA-N	283.544	6.466	30	50	CKEA	
CCCCCCCCCCCCc1cccs1	97971789	NJPMFDNZCLKTHE-UHFFFAOYSA-N	252.467	6.212	30	50	CKEA	
CCc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	86040951	FYVWUTIWRXLBLX-GIJQJNRQSA-N	294.181	5.012	30	50	CKEA	
CCCCCCCCCCOc1cccc(NC(C)=O)c1	2166337	PBZWCOVBTZLYLQ-UHFFFAOYSA-N	291.435	5.165	30	50	CKEA	
CCCCCCCCc1ccc(Br)s1	59159749	USLMRHXOAXBGCS-UHFFFAOYSA-N	275.255	5.414	30	50	CKEA	in-vitro
C[C@](C#N)(c1ccccc1)C(c1ccccc1)c1ccccc1	3086271	PDGJCDXXSGMZMF-QFIPXVFZSA-N	297.401	5.300	30	50	CKEA	
C(=N/c1ccccc1)\c1ccc(OCc2ccccc2)cc1	2163771	SEBOLILBXQQZKE-RCCKNPSSSA-N	287.362	5.016	30	50	CKEA	
Cc1ccccc1/N=C/c1ccc(Cl)c(Cl)c1	2171367	AYVICLLJERSXEL-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
O=C(O)CCCCCCCCCCCCCCCS	4501367	INOAASCWQMFJQA-UHFFFAOYSA-N	288.497	5.462	30	50	CKEA	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccccc1	17991428	YCUPSYRIOCNWFW-HMMYKYKNSA-N	272.351	5.181	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)CC	100069413	LMCGARAPKXJPNG-UHFFFAOYSA-N	268.485	6.447	30	50	CKEA	in-vitro
C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1	169982870	ZGZVOFPKSXXWKI-UHFFFAOYSA-N	282.503	5.237	30	50	CKEA	
CC(C)[Si](C#C[Si](C)(C)C)(C(C)C)C(C)C	196606341	ZADMVBSHDANSRO-UHFFFAOYSA-N	254.566	5.085	30	50	CKEA	in-vitro
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)O	8860460	IMYZYCNQZDBZBQ-IRXDYDNUSA-N	298.467	5.320	30	50	CKEA	biogenic,in-vitro
CCCCCCCCCCCCCCC(=O)OC	38141470	XIUXKAZJZFLLDQ-UHFFFAOYSA-N	256.430	5.251	30	50	CKEA	biogenic,in-vitro
CC(C)(C)[C@H](c1ccccc1)[C@@H](C#N)c1ccc(Cl)cc1	4826297	DKNVONUSNORVNB-ZWKOTPCHSA-N	297.829	5.777	30	50	CKEA	
CCCCCCCCCCCC(=O)Nc1cccc(C)c1	100815454	QKYGDXKEZDLMNE-UHFFFAOYSA-N	289.463	5.854	30	50	CKEA	
CCCCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	245189294	NSGMZTNTQKRAFA-UAPYVXQJSA-N	283.459	6.193	30	50	CKEA	
CCCCCCCCCCCCCCCCCC(=O)CC	80357455	BWVLRRQCABCGBO-UHFFFAOYSA-N	296.539	7.227	30	50	CKEA	
CCCCCCCCCCCCCCCCCCC#N	86046720	MVDGSHXQMOKTDJ-UHFFFAOYSA-N	279.512	7.162	30	50	CKEA	
CCCCCCCCCCCCCCCCCCCO	43504481	XGFDHKJUZCCPKQ-UHFFFAOYSA-N	284.528	6.630	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCC(=O)OC	62238196	HUEBIMLTDXKIPR-UHFFFAOYSA-N	284.484	6.031	30	50	CKEA	biogenic,in-vitro
C(=N/c1ccc(-c2ccccc2)cc1)\c1ccccc1	101030999	WXZIDPUAURHXQI-HMMYKYKNSA-N	257.336	5.104	30	50	CKEA	
CCCCCCCCCCCC(=O)OCCCC(C)C	101683521	IBYCEACZVUOBIV-UHFFFAOYSA-N	284.484	5.887	30	50	CKEA	
C=CC[C@@H](CC/C=C/c1ccccc1)OCc1ccccc1	43763478	KQGWIFYNJHGMKJ-PBAKHKOTSA-N	292.422	5.642	30	50	CKEA	
Clc1ccccc1/C=N/c1cccc(Cl)c1Cl	2171406	NOBSIHFEHVSNSW-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
Cc1ccc(S/N=C(/c2ccccc2)C(F)(F)F)cc1	100143873	RVMSZGGDSYQIOT-RGEXLXHISA-N	295.329	5.054	30	50	CKEA	
CCCCCCCCCCCCSCC(=O)OCC	101016543	UTAUTWBWOHOFPW-UHFFFAOYSA-N	288.497	5.204	30	50	CKEA	
CCCCCCCCCC(=O)Nc1ccc(C)cc1C	1732603	RUWFDYLFGFXECY-UHFFFAOYSA-N	275.436	5.383	30	50	CKEA	
CCCCCCCCCCCCSCCC#N	60053152	HFYBEMAOWNXNDL-UHFFFAOYSA-N	255.471	5.554	30	50	CKEA	
CCCCCCCCCCCC(=O)OCc1ccccc1	85659459	QNRYOQRUGRVBRL-UHFFFAOYSA-N	290.447	5.651	30	50	CKEA	
CCCCCCCCCCCCCCCOC(C)=O	59725283	AAAIZLQILBFRTJ-UHFFFAOYSA-N	270.457	5.641	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCCC#N	38141446	RHSBIGNQEIPSCT-UHFFFAOYSA-N	265.485	6.771	30	50	CKEA	
CCCCCCCCCCCCC1CCCCC1	100304165	BLRBGKYYWDBAQQ-UHFFFAOYSA-N	252.486	6.878	30	50	CKEA	
CCCCCCCCCCNCCCCCCCCCC	59848043	GMTCPFCMAHMEMT-UHFFFAOYSA-N	297.571	6.857	30	50	CKEA	
C/C(C[C@@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\O	4592237	MFKZMGIKZYMPME-CRRKTRLDSA-N	263.425	5.170	30	50	CKEA	
Cc1c(Cl)cccc1N=Cc1c(O)ccc2ccccc12	252438300	UQPWYKVHTMCVFB-UHFFFAOYSA-N	295.769	5.258	30	50	CKEA	
CCCCCCCCC(=O)N[C@H]1C[C@H](C)CC(C)(C)C1	2772471	XTANOFCRLHYZHQ-HOTGVXAUSA-N	281.484	5.068	30	50	CKEA	
CCCCCCCC/C=C/[C@@H]1CCCCCCC(=O)O1	102264612	IDOOWUVOVPAOHC-GWKQRERASA-N	280.452	5.559	30	50	CKEA	
CCCCCCCCCCC(=O)c1ccc(OC)cc1	100730496	VXTXWJDHMFLOGX-UHFFFAOYSA-N	276.420	5.409	30	50	CKEA	
O=C1/C(=C/C2CCCCC2)CC/C1=C\C1CCCCC1	4547635	TYNSPPYZCZBGLV-HBKJEHTGSA-N	272.432	5.363	30	50	CKEA	
Cc1ccc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc1	4582450	UPSMETLAEOAZHC-UITAMQMPSA-N	291.177	5.198	30	50	CKEA	
C=COCCCCCCCCCCCCCCCCCC	86050978	QJJDJWUCRAPCOL-UHFFFAOYSA-N	296.539	7.408	30	50	CKEA	in-vitro
Cc1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1	4547647	XDIRNKKHCXQCNK-PXXPDPNMSA-N	288.390	5.215	30	50	CKEA	
CCCCCCCCCCCCCCCCCCCCO	32840992	BTFJIXJJCSYFAL-UHFFFAOYSA-N	298.555	7.020	30	50	CKEA	endogenous,in-man
CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccccc1	4826246	JMFXHDBOCLYVDU-SJORKVTESA-N	269.775	5.141	30	50	CKEA	
CCCCCCCCCCCCCCCn1cc[n+](C)c1	100700073	XVZPIYOBHWAGLE-UHFFFAOYSA-N	293.519	5.404	30	50	CKEA	
C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1	21989752	QDYFCLVSLUZDHB-UHFFFAOYSA-N	269.347	5.138	30	50	CKEA	in-vitro
CCCCCCCC[C@H](SCCCCCC)C(=O)O	101172938	QNLQRPWSBOUGSI-HNNXBMFYSA-N	288.497	5.504	30	50	CKEA	
CCCCCCCCOCCOCCCCCCCC	118256911	SJMBETQHZHCXGR-UHFFFAOYSA-N	286.500	5.741	30	50	CKEA	
CC[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccccc1	4826251	JMFXHDBOCLYVDU-DLBZAZTESA-N	269.775	5.141	30	50	CKEA	
Clc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	505485	VICCSUUWWDVJCE-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
CCCCCCCCOc1ccc(Nc2ccccc2)cc1	2160325	KCVLQWYAQLRYBF-UHFFFAOYSA-N	297.442	6.170	30	50	CKEA	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)O	8860461	IMYZYCNQZDBZBQ-IAGOWNOFSA-N	298.467	5.320	30	50	CKEA	biogenic,in-vitro
CCCCc1ccc(/N=C/c2ccc(OCC)cc2)cc1	2166894	DBOAVDSSZWDGTH-HMMYKYKNSA-N	281.399	5.179	30	50	CKEA	
CCCCCCCCCCOC(=O)CCCCCCCC	100293596	KEGIMMCZWZCLGJ-UHFFFAOYSA-N	298.511	6.421	30	50	CKEA	
CCCCCCCCCC(=O)Nc1ccc(C)cc1	1657280	FADMNQRJNUIYBR-UHFFFAOYSA-N	261.409	5.074	30	50	CKEA	
CCCCCC/C=C\CCCCCCCC(=O)OCC	64858954	JELGPLUONQGOHF-KTKRTIGZSA-N	282.468	5.807	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCC[C@@H](C)C(=O)O	78199417	GBZDALHFANHWOF-GOSISDBHSA-N	298.511	6.579	30	50	CKEA	biogenic
CC(C)c1ccc(N/C(S)=N\C2CCCCCC2)cc1	13518976	XUTJMJSXHRGYLW-UHFFFAOYSA-N	290.476	5.231	30	50	CKEA	
C#CCCCCCCCCCCCCCCCC(=O)O	3870662	DZIILFGADWDKMF-UHFFFAOYSA-N	280.452	5.556	30	50	CKEA	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC	38141473	QYDYPVFESGNLHU-KHPPLWFESA-N	296.495	6.197	30	50	CKEA	biogenic,in-vitro
Cc1cccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c1	78467	DZHLJDKOYDNQQI-UDWIEESQSA-N	295.769	5.659	30	50	CKEA	
CCCCCCCCCCCCOC(=O)C(C)C	86051998	LDPLLPONRGVDGK-UHFFFAOYSA-N	256.430	5.107	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCS	86050946	QJAOYSPHSNGHNC-UHFFFAOYSA-N	286.569	7.178	30	50	CKEA	in-vitro
CCCCCCCCSCCCCCCCC	96272027	LOXRGHGHQYWXJK-UHFFFAOYSA-N	258.515	6.441	30	50	CKEA	
O=C(/C=C/c1ccccc1)c1ccc(-c2ccccc2)cc1	4276679	LTWFSMHHLMTFFU-LFIBNONCSA-N	284.358	5.250	30	50	CKEA	
CCCCCCCCCCCC[N+](C)(C)C[C]1[CH][CH][CH][CH]1	228901309	LMFAPAPJVFFMGC-UHFFFAOYSA-N	291.523	5.389	30	50	CKEA	
CCCCCCCCCC(=O)CCCCCCCCC	70454152	YUPOCHDBBHTUBJ-UHFFFAOYSA-N	282.512	6.837	30	50	CKEA	biogenic,in-vitro
C(/C=C/c1ccccc1)=Nc1ccc2c(c1)Cc1ccccc1-2	254350321	KNNZYQMTSPFAGR-NNQNRFHUSA-N	295.385	5.674	30	50	CKEA	
CCC1=C(c2cccc3ccccc23)C(=O)c2ccccc21	3107028	MFYFJJHUIGGZMZ-UHFFFAOYSA-N	284.358	5.357	30	50	CKEA	
CCCCCCCCCNCCCCCCCCC	59621411	MFHKEJIIHDNPQE-UHFFFAOYSA-N	269.517	6.077	30	50	CKEA	
Cc1ccc(Sc2ccc(C(F)(F)F)cc2C#N)cc1	1404381	XENRPUFUYDTGFZ-UHFFFAOYSA-N	293.313	5.037	30	50	CKEA	
CC(C)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	1162692	ZKMPYNDFSOGVHU-VAWYXSNFSA-N	299.801	5.272	30	50	CKEA	
CCCCCCCCCCCCN1CCCCC1	85774798	BHDDSIBLLZQKRF-UHFFFAOYSA-N	253.474	5.393	30	50	CKEA	
CCCCCCCCCCCCN(CCC#N)CCC#N	141216232	YDOOYJZNFQGRCN-UHFFFAOYSA-N	291.483	5.037	30	50	CKEA	
CCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1	1198760	YDDUAXRYRYJIFL-UHFFFAOYSA-N	298.389	5.240	30	50	CKEA	
CCCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	18179700	GTYQEUBRZFFBBA-LTGZKZEYSA-N	295.426	5.705	30	50	CKEA	
CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O	4655398	JHXAZBBVQSRKJR-BSZOFBHHSA-N	294.435	5.064	30	50	CKEA	endogenous,in-man
Cc1cc(/C=C/C(=O)c2ccc3ccccc3c2)c(C)s1	6922043	ZAYCOBWKTIXFST-MDZDMXLPSA-N	292.403	5.414	30	50	CKEA	
CCCCCCCCCCCCCC[C@]1(C(=O)OC)CO1	36338586	RSSDZUNGAWCFPT-GOSISDBHSA-N	298.467	5.020	30	50	CKEA	in-man
CCCCCCCC/C=C\CCCCCCCCS	97943394	LJLJPBMSWIYGOA-KTKRTIGZSA-N	284.553	6.954	30	50	CKEA	
Cc1ccc(C)c(/N=C/c2ccc(Cl)cc2Cl)c1	4795520	JPFCEOFPAUAWMH-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCCCCCCCC[C@@H](C#N)c1ccccc1	101363824	WTKWGWKBRCLEDE-FQEVSTJZSA-N	285.475	6.605	30	50	CKEA	
C(=N/c1ccccc1)\c1c2ccccc2cc2ccccc12	2170857	OJJWOWZJUYHCPD-PXLXIMEGSA-N	281.358	5.744	30	50	CKEA	
C/C(=N\c1ccc(Cl)cc1C(F)(F)F)c1ccccc1	4541994	XXBWCGAGOXQTEY-KEBDBYFISA-N	297.707	5.500	30	50	CKEA	
CCCCCCC/C=N/N=C/CCCCCCC	102313075	NRJXJBAIZQUUJC-YTEMWHBBSA-N	252.446	5.764	30	50	CKEA	
CCCCCCCCCCCCOC(=O)C1CCCC1	144114989	QAIXQQKNOMOKBX-UHFFFAOYSA-N	282.468	5.641	30	50	CKEA	
Cc1cccc(/N=C/c2c3ccccc3cc3ccccc23)c1	2170844	AZTGBMKBVISNFB-HZHRSRAPSA-N	295.385	6.052	30	50	CKEA	
CCCCCCCCCC[C@@H](CCCC)C(=O)O	59518926	NELJNBHLVVOMLC-OAHLLOKOSA-N	256.430	5.408	30	50	CKEA	
C=C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1	257345767	ILBLGWAWNQYOHW-ROMHJBHXSA-N	272.476	5.975	30	50	CKEA	
CCC1=C(c2ccccc2)C(c2ccccc2)=C(CC)C1=O	2170340	MTZCOHPDBKHNON-UHFFFAOYSA-N	288.390	5.297	30	50	CKEA	
CCCCCCCC/C=C/CCCCCCCCO	35241121	ALSTYHKOOCGGFT-MDZDMXLPSA-N	268.485	6.016	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)OC	43871947	FLIACVVOZYBSBS-UHFFFAOYSA-N	270.457	5.641	30	50	CKEA	biogenic,in-vitro
CCCCCCCCc1ccc(Br)cc1	2168302	OOZQSVXPBCINJF-UHFFFAOYSA-N	269.226	5.352	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCC[C@@H](C)O	100307455	QXYWIOWTBOREMG-LJQANCHMSA-N	284.528	6.629	30	50	CKEA	in-vitro
CCCCCCCCN(CCCCCCCC)C(C)=O	136653847	QAPQXJJNILFLOD-UHFFFAOYSA-N	283.500	5.556	30	50	CKEA	
CCCCCCCC/C=C\CCCCCCCCO	8214634	ALSTYHKOOCGGFT-KTKRTIGZSA-N	268.485	6.016	30	50	CKEA	biogenic,in-man
Clc1ccc(/N=C/c2ccccc2Cl)c(Cl)c1	2161805	GADUHDDMFNBPOV-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
CCCCCCCCCCCCCC[C@H](F)C(=O)O	8860492	JGRIJJOLCNCSNX-HNNXBMFYSA-N	274.420	5.500	30	50	CKEA	in-vitro
Cc1ccc(C)c(/N=C/c2ccc(Cl)c(Cl)c2)c1	2171459	MDXBPTOVOYIVCG-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)CC(=O)O	32838991	YQGGUZWHNVQJMF-UHFFFAOYSA-N	298.467	5.512	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCC1=NCCCS1	101364086	JIIFNVFAJGZCLF-UHFFFAOYSA-N	255.471	5.443	30	50	CKEA	
CCCCCCCCOC(=O)OCCCCCCCC	100233730	PKPOVTYZGGYDIJ-UHFFFAOYSA-N	286.456	5.861	30	50	CKEA	in-vitro
CCN1C(=CC(C)=Nc2ccccc2)Sc2ccccc21	1857524765	MUSYZYNYQAOQOM-UHFFFAOYSA-N	294.423	5.253	30	50	CKEA	
Cc1ccc(Cl)cc1/N=C/C=C/c1ccccc1	1776111210	GUPALAXWLUDKCW-OKSYWBHRSA-N	255.748	5.064	30	50	CKEA	
Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1	25666737	RFYXNLVUTQPPOO-MDZDMXLPSA-N	291.177	5.198	30	50	CKEA	
CCCCCCCCCCCCNC(C)(C)/C(C)=N\O	100167265	TUMAQAVODJYVEA-MNDPQUGUSA-N	284.488	5.126	30	50	CKEA	
CCCCCCCCCCCC(=O)OCCCCC	100005054	PQWBDPUBNMEITD-UHFFFAOYSA-N	270.457	5.641	30	50	CKEA	in-vitro
CCCCCCCCSCCCCCCC(=O)O	97950532	OIRGGNWJFYSVSO-UHFFFAOYSA-N	274.470	5.115	30	50	CKEA	
CCCCCCCCCCCCCCCCCC=O	8217412	FWWQKRXKHIRPJY-UHFFFAOYSA-N	268.485	6.447	30	50	CKEA	endogenous,in-man
CCOc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	297518	XSYCKKQPTVZMIF-VCHYOVAHSA-N	294.181	5.143	30	50	CKEA	
CCCCCCCCCCCCCC(=O)OCC	43523728	MMKRHZKQPFCLLS-UHFFFAOYSA-N	256.430	5.251	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(OC)OC	85836389	LACZJJJYINHZIR-UHFFFAOYSA-N	286.500	6.087	30	50	CKEA	
C=C[C@H](C#N)CC[C@H](/C=C/Sc1ccccc1)C(C)C	43763013	WLOSAMQRIMSBLR-AONBVXOQSA-N	285.456	5.671	30	50	CKEA	
O=C(/C=C(/Nc1ccccc1)c1ccccc1)c1ccccc1	104145702	HMISYHGFKCQJIH-CAPFRKAQSA-N	299.373	5.023	30	50	CKEA	
O=C1/C(=C/c2ccsc2)CCC/C1=C\c1ccsc1	4482200	BVEGPXVJSTZUMV-VOMDNODZSA-N	286.421	5.030	30	50	CKEA	
CCCCCCCSc1ccc(C(=O)CC)cc1	8383165	XEYILKQZILMODA-UHFFFAOYSA-N	264.434	5.342	30	50	CKEA	
CCCCCCCCCC[C@H](CN)CCCCCCCC	100096802	VDNQHHBRKZQBPY-HXUWFJFHSA-N	297.571	6.843	30	50	CKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)NO	97943437	LTXHELLMCCEDJG-MDZDMXLPSA-N	297.483	5.529	30	50	CKEA	
CCCCCCCCCCCCCCc1ccccc1	59484351	JZALLXAUNPOCEU-UHFFFAOYSA-N	274.492	6.930	30	50	CKEA	
Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1Cl	2162047	SPHZRFTWKUJHEL-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCCCCCCCCC[C@H](C)C(=O)O	86051481	AXPAUZGVNGEWJD-INIZCTEOSA-N	270.457	5.798	30	50	CKEA	biogenic,in-vitro
CN1/C(=C/C=C\C=Nc2ccccc2)Sc2ccccc21	367895552	DKMANWQLBCVQRU-RBGWUFCMSA-N	292.407	5.029	30	50	CKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(C)c(C)c1	16312052	ZSQFNRNMHJSFIX-SDNWHVSQSA-N	299.801	5.155	30	50	CKEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	4582832	ZBJPOWYVNNEFRF-KRXBUXKQSA-N	295.140	5.029	30	50	CKEA	
COc1ccc(C=Nc2ccc3c(c2)Cc2ccccc2-3)cc1	254866130	AFAJHWLHSQIELD-UHFFFAOYSA-N	299.373	5.017	30	50	CKEA	
O=C1/C(=C\c2cccc3ccccc23)CCc2ccccc21	1024796	VNBFDIWROKJBLT-JXAWBTAJSA-N	284.358	5.052	30	50	CKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1	2164920	FQIOGTJBANMZNX-UHFFFAOYSA-N	279.380	5.114	30	50	CKEA	
CCCCCCCCCC[C@H]1COc2cscc2O1	138579776	VTCXNUFHLUPLOT-AWEZNQCLSA-N	282.449	5.419	30	50	CKEA	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1cccs1	4076139	GAPLCJINJMZHMZ-VQHVLOKHSA-N	298.338	5.043	30	50	CKEA	
COc1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1	18141126	AFAJHWLHSQIELD-HYARGMPZSA-N	299.373	5.017	30	50	CKEA	in-vitro
CC(C)(C)/C(=N/Sc1ccccc1)c1ccccc1	12364910	DWELTNXWDABCLJ-FBMGVBCBSA-N	269.413	5.229	30	50	CKEA	
CCCCCCCCCCCCCCNCCOCC	100684721	KAPVCJASEFNWID-UHFFFAOYSA-N	285.516	5.314	30	50	CKEA	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccco1	4076148	LIQCKFSQJSYYJW-SOFGYWHQSA-N	298.725	5.089	30	50	CKEA	
CCCCCCCCCCCCCC[C@@H](C)C(=O)O	86051480	AXPAUZGVNGEWJD-MRXNPFEDSA-N	270.457	5.798	30	50	CKEA	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\O	257358967	XPZHAZFQUFNMAU-BRJXLAFZSA-N	289.463	5.249	30	50	CKEA	
Cc1cc(C)c(C(=O)/C=C/C=C/c2ccccc2)c(C)c1	3199891	JBFFSMJKRIAEGB-MKICQXMISA-N	276.379	5.064	30	50	CKEA	
CCCCCCCCCCCCCCCCCCC(=O)O	30731058	ISYWECDDZWTKFF-UHFFFAOYSA-N	298.511	6.723	30	50	CKEA	endogenous,in-man
CCCCCCCCCCC(=O)CCCCCCCC	100911866	GDEBLWVCYHWUDN-UHFFFAOYSA-N	282.512	6.837	30	50	CKEA	
CCCCCCCCCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	8454301	ZAMBMASBQYCKLB-YESZJQIVSA-N	281.484	5.068	30	50	CKEA	
CCCCCC/C=C\CCCCCCCCC(=O)OC	60292162	JNSUZRHLHDQGPN-HJWRWDBZSA-N	282.468	5.807	30	50	CKEA	
CCCCCCCCCCCCC/C=C/C(=O)O	32838989	ZVRMGCSSSYZGSM-CCEZHUSRSA-N	254.414	5.328	30	50	CKEA	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC/C2=N\O	257358968	XPZHAZFQUFNMAU-WBGWNZCTSA-N	289.463	5.249	30	50	CKEA	
CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O	5523704	LUZSWWYKKLTDHU-SIGMCMEVSA-N	294.435	5.064	30	50	CKEA	biogenic,in-vitro
N#Cc1sc2ccccc2c1OCc1ccc(Cl)cc1	1383212	RXKPIKZUZCBJAM-UHFFFAOYSA-N	299.782	5.005	30	50	CKEA	
Cc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	2161813	AVROTAOEEOINMK-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	2504658	YUYXUPYNSOFWFV-UHFFFAOYSA-N	279.383	5.184	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)NC(C)C	8036050	TZYVUGCYYQOTQR-UHFFFAOYSA-N	297.527	5.992	30	50	CKEA	biogenic,in-vitro
CCCCCCCCCCCCCC[C@@H](C(=O)O)N(C)C	97950612	DHYWSAPLZYWZSZ-KRWDZBQOSA-N	299.499	5.092	30	50	CKEA	
CCCCCCCC(=O)Oc1c[nH]c2cc(Cl)ccc12	2569713	KBOGGXOQZZEFSL-UHFFFAOYSA-N	293.794	5.087	30	50	CKEA	
C=CCCCCCCCCC(=O)Nc1ccccc1C	2810273	PHILBNSAMHAATA-UHFFFAOYSA-N	273.420	5.240	30	50	CKEA	
CCCCCCCCCCCC[C@@H](CCCC)C(=O)O	59518887	GKCWOKQJKLQXNZ-QGZVFWFLSA-N	284.484	6.188	30	50	CKEA	
C=CCCCCCCCCCCCCCCCCC	85599377	NHLUYCJZUXOUBX-UHFFFAOYSA-N	266.513	7.434	30	50	CKEA	in-vitro
CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccccc1	1564940	JMFXHDBOCLYVDU-IAGOWNOFSA-N	269.775	5.141	30	50	CKEA	
CC(C)=CCC(C#N)(CC=C(C)C)c1ccccc1	958528066	SMXSJIUKMQJTOJ-UHFFFAOYSA-N	253.389	5.161	30	50	CKEA	
Cc1ccc(C(=O)/C=C\Nc2ccc(CC(C)C)cc2)cc1	2325809521	DYEHHEGROAVMEN-SEYXRHQNSA-N	293.410	5.002	30	50	CKEA	
CCCCCCCCCC(=O)Oc1cccc2ccccc12	2516260	BHZDUUIJMMLTMB-UHFFFAOYSA-N	298.426	5.886	30	50	CKEA	
C/C(=N/n1c2ccccc2c2ccccc21)c1ccccc1	5006104	GFDPAEREFBMNKU-QNGOZBTKSA-N	284.362	5.067	30	50	CKEA	
C=C[C@H]1CC[C@H](C2([C@@H](C)CCC)CCCCC2)CC1	261507578	JZWHSWUYIPDVMR-BZSNNMDCSA-N	262.481	6.366	30	50	CKEA	
CCCCCCCCCc1ccc(Br)cc1	2600062	LVCWOFRWEVUMNY-UHFFFAOYSA-N	283.253	5.742	30	50	CKEA	in-vitro
CCCCCCCCCCCCCC[n+]1ccc(C)cc1	8214615	JDKRQGOIZPRQRU-UHFFFAOYSA-N	290.515	5.984	30	50	CKEA	in-man
CC(C)(C)C#C[C@@]12CCCCCCCCCC[C@H]1O2	3106318	WLIDUICVOHWQLD-AEFFLSMTSA-N	262.437	5.088	30	50	CKEA	
CCCCCCCCCCCC[C@H](C#N)c1ccccc1	101363820	WTKWGWKBRCLEDE-HXUWFJFHSA-N	285.475	6.605	30	50	CKEA	
CCCCCCCCCC(=O)OC[C@H](CC)CCCC	111473641	XEYIWOWYMLEPSD-QGZVFWFLSA-N	284.484	5.887	30	50	CKEA	
O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12	5447290	WFJBXBKHSXDGIH-OUKQBFOZSA-N	297.357	5.217	30	50	CKEA	aggregator
Clc1cccc(Cl)c1/N=C/c1c[nH]c2ccccc12	61063	UTFPZLWPTDOEGD-DJKKODMXSA-N	289.165	5.225	30	50	CKEA	
CCCCCCCCCCCCCCN1CCCC1	59663522	SKLSMNSZLCSTFH-UHFFFAOYSA-N	267.501	5.783	30	50	CKEA	
CCCCCC/C=C/CCCCCCCCCC(=O)OC	100173966	PVVODBCDJBGMJL-CMDGGOBGSA-N	296.495	6.197	30	50	CKEA	
CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC(C)(C)C1	2772472	XTANOFCRLHYZHQ-JKSUJKDBSA-N	281.484	5.068	30	50	CKEA	
C#C[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	12655304	MULUCORRSAVKOA-ZCNNSNEGSA-N	294.523	5.810	30	50	CKEA	biogenic
CCCCCCCCCCCC[C@H](CCCC)C(=O)O	59518889	GKCWOKQJKLQXNZ-KRWDZBQOSA-N	284.484	6.188	30	50	CKEA	
CC(=O)C/C(C)=N/c1ccc2ccc3ccccc3c2c1	4532289	ABJWYPBGSJFZGG-DEDYPNTBSA-N	275.351	5.065	30	50	CKEA	
C(#Cc1ccc2sc3ccccc3c2c1)c1ccccc1	5772556	OIWCNQHCVQQSEV-UHFFFAOYSA-N	284.383	5.454	30	50	CKEA	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO	238752966	KDNYVXLYMQKQHH-GJJNZPMTSA-N	288.475	5.280	30	50	CKEA	biogenic
CCCCCCCCCCCCCC[C@H]1CCC1=O	95619682	HTZLOIBLMXPDGR-KRWDZBQOSA-N	266.469	6.057	30	50	CKEA	endogenous,in-man
c1ccc(N(/N=C2\CCc3ccccc32)c2ccccc2)cc1	4085810	SNYPADLKTPGFSI-QURGRASLSA-N	298.389	5.175	30	50	CKEA	
CCCCCCCCCCCNC(=O)Nc1ccccc1	100661816	COHVMSAPOXLHSM-UHFFFAOYSA-N	290.451	5.339	30	50	CKEA	
C(=Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1	254598381	VRVLFCXOZDZYCV-UHFFFAOYSA-N	285.350	5.853	30	50	CKEA	
Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl	61057	MTWQZHIQJACBIF-QGMBQPNBSA-N	289.165	5.225	30	50	CKEA	
CC(C)(C)C1=CC(=C2C=CC=[S+]2)C=C(C(C)(C)C)S1	5284242	QSVRTINSAZYMIZ-UHFFFAOYSA-N	291.505	5.302	30	50	CKEA	
C(=N/c1ccccc1)\c1ccc(Oc2ccccc2)cc1	61494	PBEQUZNFMPJFMJ-HMMYKYKNSA-N	273.335	5.230	30	50	CKEA	
C=CCCCCCCCCCCCCCCCCC=C	95889669	AWJFCAXSGQLCKK-UHFFFAOYSA-N	278.524	7.600	30	50	CKEA	
CCc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	86040450	XCWOPFZKNYAETK-GIJQJNRQSA-N	294.181	5.012	30	50	CKEA	
CCCCCCCCCC(=O)CCCCCCCC	100937566	RPUZRNKKZZATGV-UHFFFAOYSA-N	268.485	6.447	30	50	CKEA	
CCCCCCCCCCCCSCCC(=O)O	95677755	VKLOPQHLJNFYKK-UHFFFAOYSA-N	274.470	5.115	30	50	CKEA	
N#Cc1c(-c2cccs2)cc(-c2ccccc2)[nH]c1=S	84514	DNUHQJYNULOYOB-UHFFFAOYSA-N	294.404	5.011	30	50	CKEA	
CCCCCCCCOC(=O)Nc1ccc(Cl)cc1	2170777	FHMILJKUETWBJN-UHFFFAOYSA-N	283.799	5.249	30	50	CKEA	
CCCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1	56871335	YTOPFCCWCSOHFV-RTBURBONSA-N	297.527	5.407	30	50	CKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCC[C@@H](O)C(=O)O	14210872	JBSOOFITVPOOSY-DOOKAGJSSA-N	298.467	5.079	30	50	CKEA	investigational
CCCCCC/C=C/C=C\CCCCCCCC	64858449	GJJXGJLRVYJXHL-CELSGOLJSA-N	250.470	6.820	30	50	CKEA	in-vitro
Cc1cccc(Cl)c1/N=C/c1ccc(Cl)c(Cl)c1	2171411	PQMXVGZKDYJZKF-QGMBQPNBSA-N	298.600	5.706	30	50	CKEA	
Oc1ccccc1/C=N/c1ccc(/C=C/c2ccccc2)cc1	4016508	AZEISWUTDOSHAT-YYMYKZPXSA-N	299.373	5.313	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CCC2=NO	257356004	FCNZEKSRXMBWPR-UEFGCPDKSA-N	287.447	5.025	30	50	CKEA	
CCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1	2569893	PWZKBBQJWUEPOK-UHFFFAOYSA-N	297.401	5.845	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\O	5529939	XPZHAZFQUFNMAU-VTUBIKRDSA-N	289.463	5.249	30	50	CKEA	
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1	245189214	BCUMFFLWJNKNOU-YSXIEMCBSA-N	282.471	6.261	30	50	CKEA	
CCCCCCCCCCCCCCCC[N+](C)(C)C	6846023	RLGQACBPNDBWTB-UHFFFAOYSA-N	284.552	6.174	30	50	CKEA	world
CC1(C)CC(=O)C=C(Nc2ccccc2-c2ccccc2)C1	1026863	HWCBUOGHIFRXPZ-UHFFFAOYSA-N	291.394	5.039	30	50	CKEA	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CCC2=CC(=O)CC[C@@]21C	257358289	SPKAUGWCKWXQFM-ZTNFWEORSA-N	284.443	5.219	30	50	CKEA	
CCCCCCCCCC(=O)OCCCCCCC	100020093	MPLLSYWBBPPERF-UHFFFAOYSA-N	270.457	5.641	30	50	CKEA	
Cc1ccc(/N=C\Nc2ccc(C)c(Cl)c2)cc1Cl	4610415	UORURGKZZCXFJN-UHFFFAOYSA-N	293.197	5.382	30	50	CKEA	
C=CC[C@@H](Nc1ccccc1C)c1ccc(Cl)cc1	209285	FHMGKWLFCRSMCU-QGZVFWFLSA-N	271.791	5.378	30	50	CKEA	
Cc1cc(C)cc(/N=C/c2cc(Cl)cc(Cl)c2O)c1	98382	MPRCPMNECOCXIH-QGMBQPNBSA-N	294.181	5.066	30	50	CKEA	
CCCCCCCCC(=O)N[C@H]1C[C@@H](C)CC(C)(C)C1	8454319	XTANOFCRLHYZHQ-CVEARBPZSA-N	281.484	5.068	30	50	CKEA	
CCCCCCCCCCCCSCC(C)(C)O	101016400	QSJLBLUZODFXAH-UHFFFAOYSA-N	274.514	5.411	30	50	CKEA	
CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1	1105015	BABQFMPURPKJNW-UDWIEESQSA-N	266.388	5.079	30	50	CKEA	in-vitro
Clc1cc(Cl)c(/N=C/c2cccs2)cc1Cl	584492	LNXVFLQPCAGLIC-GIDUJCDVSA-N	290.602	5.459	30	50	CKEA	
CCCCCCCCCCOc1ccc(C=O)cc1OC	2163885	DFLRQQOMLLBRKN-UHFFFAOYSA-N	292.419	5.027	30	50	CKEA	
C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3C/C(=N/O)CC[C@]3(C)[C@@H]1CC2	43759955	JUOKOKWZZXYKBQ-RBIQXLRVSA-N	289.463	5.249	30	50	CKEA	
Cc1ccc(Cl)cc1/N=C/c1ccc(Cl)cc1	2162050	RYQWWZSXLZVRHX-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCCCCCB1OC(C)(C)C(C)(C)O1	169745979	HRMCLNRSAPIJDP-UHFFFAOYSA-N	268.250	5.219	30	50	CKEA	
CCCCCCCCCCCCCC/C(C)=N\O	100290709	GJDBRPPYYLFCEB-MSUUIHNZSA-N	255.446	5.928	30	50	CKEA	
C1=C(Nc2ccccc2)c2ccccc2C1=Nc1ccccc1	245239881	GPGQXSOWUPLZDT-UHFFFAOYSA-N	296.373	5.274	30	50	CKEA	
O=C1C(=C2CCCCC2)CCCC1=C1CCCCC1	2270960	UXLWGCCTUFJXDJ-UHFFFAOYSA-N	258.405	5.261	30	50	CKEA	
CCCCCC/C=C\CCCCCCCCCC(=O)O	14881303	UWHZIFQPPBDJPM-FPLPWBNLSA-N	282.468	6.109	30	50	CKEA	endogenous,in-man
CCCCCCCCCOC(=O)CCCCCCCCC	111874792	JZHKSJXMXQZMCR-UHFFFAOYSA-N	298.511	6.421	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)NC	43938649	STEVSDAHHBNTQD-UHFFFAOYSA-N	269.473	5.214	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N	14128370	YRYJJIXWWQLGGV-ZWKOTPCHSA-N	285.516	5.176	30	50	CKEA	investigational
CC(C)c1ccccc1/N=C/c1c(O)ccc2ccccc12	100248302	DAAGFIDTCQPUJC-FYJGNVAPSA-N	289.378	5.419	30	50	CKEA	
CCC(=NO)c1ccc2c(c1)cc(Cl)c1ccccc12	254716360	ZPICMZXTKCKZNV-UHFFFAOYSA-N	283.758	5.235	30	50	CKEA	
Cc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)c(C)s1	6922042	PWIGFYPDKLKXSP-MDZDMXLPSA-N	284.424	5.384	30	50	CKEA	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1	13135387	UPSMETLAEOAZHC-WEVVVXLNSA-N	291.177	5.198	30	50	CKEA	
Clc1ccc(/N=C/c2ccccc2Cl)cc1Cl	59772	RDQKMRWACXMJMD-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
CCCCCCCCCCCCc1ccc(N)cc1	2567978	KLPPPIIIEMUEGP-UHFFFAOYSA-N	261.453	5.732	30	50	CKEA	in-vitro
Cc1cc(Cl)ccc1/N=C\Nc1ccc(Cl)cc1C	4825274	JWGACLNLFVRHRK-UHFFFAOYSA-N	293.197	5.382	30	50	CKEA	
Oc1ccc(O)c(CCCCCCCCCCCS)c1	71773461	DYYJRXGKNZGOIX-UHFFFAOYSA-N	296.476	5.081	30	50	CKEA	
CCCCCCCCCCCC(=O)c1ccc(CC)cc1	100070156	MERHMMZDRRQZDQ-UHFFFAOYSA-N	288.475	6.353	30	50	CKEA	
CCCCCCCCCC/N=C(/C)c1ccccc1O	102314031	YXKAKQPLJOTGFE-MNDPQUGUSA-N	275.436	5.342	30	50	CKEA	
CCCCCCCCCC[C@H](CCCC)C(=O)O	59518928	NELJNBHLVVOMLC-HNNXBMFYSA-N	256.430	5.408	30	50	CKEA	
NCCCCCCCCCCCCCCCCS	98050695	KHKPWLATYZRQCI-UHFFFAOYSA-N	273.530	5.336	30	50	CKEA	
Clc1ccc(/N=C/C=C/c2ccccc2)c(Cl)c1	2171145	JRQNHNAYVXGQBB-UOMISXDJSA-N	276.166	5.409	30	50	CKEA	
CCCCCCCCCCCCCCCCCCC	8398603	LQERIDTXQFOHKA-UHFFFAOYSA-N	268.529	7.658	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCc1cc[n+]([O-])cc1	100988637	JGUZOCJCNMVJHU-UHFFFAOYSA-N	277.452	5.174	30	50	CKEA	
CCCCCCCCCCC/C=C\CCCCC(=O)O	8221028	CNVZJPUDSLNTQU-SEYXRHQNSA-N	282.468	6.109	30	50	CKEA	endogenous,in-man
O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1	1693354	RLJALOQFYHCJKG-FVRNMFRHSA-N	286.374	5.095	30	50	CKEA	biogenic,in-vitro
Clc1ccc(Cl)c(/N=C/c2ccccc2Cl)c1	2161930	YYZNQCSFUKCPTB-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1	4152226	WOCJLAHKZCYXRF-ACCUITESSA-N	288.346	5.151	30	50	CKEA	
CCCCCCCCCCCCCC(=O)CCCC	100326195	RLQCXKKPOOBJFD-UHFFFAOYSA-N	268.485	6.447	30	50	CKEA	
CCCCCCCCCCCCc1cccc(C=O)c1	219464655	ZZFKTLFANQRCAU-UHFFFAOYSA-N	274.448	5.963	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@]43C)[C@@H]1CCC2=NO	257356002	FCNZEKSRXMBWPR-JMHGAPFMSA-N	287.447	5.025	30	50	CKEA	
Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	60196	NAZPNLPNTYISGZ-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCCCCCCCCC(=O)OCC(C)C	43524012	SKVCWXRLKHBEKW-UHFFFAOYSA-N	284.484	5.887	30	50	CKEA	in-vitro
Cc1ccc(Cl)cc1/N=C/c1ccc(Cl)c(Cl)c1	2171292	LWIVRHUTYOUULR-QGMBQPNBSA-N	298.600	5.706	30	50	CKEA	
FC(F)Oc1ccc(/C=N/c2cccc3ccccc23)cc1	5739882	CMFJURBXKJVMAY-CIAFOILYSA-N	297.304	5.192	30	50	CKEA	
COc1ccc(Cl)cc1C=Nc1ccc(C)c(Cl)c1	251157377	OKCUJJCFKXLRJQ-UHFFFAOYSA-N	294.181	5.061	30	50	CKEA	
CCCCCCCCCCCCSc1ccccc1N	2165075	GKGSIUUNOMZNFW-UHFFFAOYSA-N	293.520	6.282	30	50	CKEA	
CCCCCCCCC/C(=N\O)c1cc(C)ccc1O	100166369	ZEOXTTGAOFTAKT-FBMGVBCBSA-N	277.408	5.020	30	50	CKEA	
C=CCCCCCCCCCOc1ccc(C(=O)O)cc1	2381141	AWUMMWYGOIPYOJ-UHFFFAOYSA-N	290.403	5.070	30	50	CKEA	
CC(C)(C)C(=O)/C=C/Nc1ccccc1Oc1ccccc1	16322685	IFNKLZGQGVZARU-BUHFOSPRSA-N	295.382	5.020	30	50	CKEA	
CCCCCCCCCCCCN1CCCCCC1=O	8214596	AXTGDCSMTYGJND-UHFFFAOYSA-N	281.484	5.310	30	50	CKEA	biogenic,in-man
CCCCCCCCCCCCCCCCCCN	38141453	REYJJPSVUYRZGE-UHFFFAOYSA-N	269.517	6.207	30	50	CKEA	endogenous,in-man
CN1/C(=C/C=C/C=Nc2ccccc2)Sc2ccccc21	367895555	DKMANWQLBCVQRU-YSDOIYMZSA-N	292.407	5.029	30	50	CKEA	
CCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1	169746002	WHOMEQHZQLKAPC-UHFFFAOYSA-N	296.304	6.000	30	50	CKEA	
C=CCCCC[C@](C)(c1ccccc1)[C@H](O)c1ccccc1	45074600	IENVEHFQUNDERJ-NHCUHLMSSA-N	294.438	5.424	30	50	CKEA	
CCCCCCCCCCCCCC[C@@H](C)NC(C)=O	100496571	UNBAXJMTOQZWJP-QGZVFWFLSA-N	283.500	5.602	30	50	CKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1	101671877	VDSRBJZXQATJGL-HYARGMPZSA-N	297.357	5.449	30	50	CKEA	
CCCCCCCCCC(=O)Nc1cccc2ccccc12	100925345	AJYHKRMOCFCXGY-UHFFFAOYSA-N	297.442	5.919	30	50	CKEA	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccco1	4076144	HSQSDYZIMHIVGW-VQHVLOKHSA-N	298.725	5.089	30	50	CKEA	
N#C[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1	3086268	LLJHVPXJEGSZFI-FQEVSTJZSA-N	283.374	5.126	30	50	CKEA	
CCCCCCCCCCCCCCCC(=O)OC(C)C	8214589	XUGNVMKQXJXZCD-UHFFFAOYSA-N	298.511	6.419	30	50	CKEA	endogenous,in-man
Clc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	354408	NWDJCNIPJXXXGF-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
CCCCCCCC/C=C\CCCCCCCC(N)=O	8036015	FATBGEAMYMYZAF-KTKRTIGZSA-N	281.484	5.509	30	50	CKEA	endogenous,in-man
Cc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1	2171416	OMKUDYGGDBICAA-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
Cc1ccsc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1	6790049	FBPYVSWAQDCOTH-SNAWJCMRSA-N	297.206	5.259	30	50	CKEA	
CCCCCCCCCCCNC(=O)c1cccc(F)c1	100661827	IEDUYVKRRFTTRB-UHFFFAOYSA-N	293.426	5.086	30	50	CKEA	
CCCCCC/C=C/CCCCCCCC(=O)OC	85836539	IZFGRAGOVZCUFB-CMDGGOBGSA-N	268.441	5.417	30	50	CKEA	in-vitro
CCCCCCCCNc1cccc(Br)c1	59089039	UNCBRYPNACHVPQ-UHFFFAOYSA-N	284.241	5.222	30	50	CKEA	
C(=C/c1ccccc1)\C(=N\Nc1ccccc1)c1ccccc1	4947457	MPGPJPXYUJRNIY-BWKRGVPMSA-N	298.389	5.216	30	50	CKEA	
CCCCCCCCCCCC(=O)Nc1cccc(O)c1	100815415	SRRABEUSFQZTFS-UHFFFAOYSA-N	291.435	5.252	30	50	CKEA	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O	8860462	IMYZYCNQZDBZBQ-DLBZAZTESA-N	298.467	5.320	30	50	CKEA	biogenic,in-vitro
CCc1ccccc1/N=C/c1cccc2ccccc12	2143364	XPXZBPNRYPPFSS-XSFVSMFZSA-N	259.352	5.153	30	50	CKEA	
CCCCCCCCS(=O)CCCCCCCC	96272028	VWCFQNQVNVMFGV-UHFFFAOYSA-N	274.514	5.456	30	50	CKEA	in-vitro
Oc1ccccc1/C=N/c1ccc2c(c1)oc1ccccc12	325743	VVBSVUJQQVRPHO-UDWIEESQSA-N	287.318	5.042	30	50	CKEA	
CCCCCCCCCCCCc1cccc2ccccc12	2512265	UVMGANPLBFFQIO-UHFFFAOYSA-N	296.498	7.303	30	50	CKEA	
CCCCCCCCCCc1ccc(C(=O)O)cc1	2581429	RTRTWCIWPQFYDU-UHFFFAOYSA-N	262.393	5.068	30	50	CKEA	in-vitro
C=C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	12153097	KEVYVLWNCKMXJX-AQNXPRMDSA-N	296.539	6.363	30	50	CKEA	biogenic
Cc1cc(N/C=N/c2ccc(C)c(Cl)c2)ccc1Cl	4984975	WCTCFDXETRSRIQ-UHFFFAOYSA-N	293.197	5.382	30	50	CKEA	
Cc1ccc(N=C(O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1	328590324	RANKUKIEUHGDHW-UHFFFAOYSA-N	295.426	5.482	30	50	CKEA	
CCCCCCCCCCCCc1ccccc1O	2163620	CYEJMVLDXAUOPN-UHFFFAOYSA-N	262.437	5.856	30	50	CKEA	
CCCCn1c(/N=C(\O)C2CCCCC2)nc2ccccc21	8581140	PMDXJRHNRGXQOK-UHFFFAOYSA-N	299.418	5.005	30	50	CKEA	
CCCC[P+](C)(C)C12CC3CC(CC(C3)C1)C2	71782948	DLIWXOBKAUZRHQ-UHFFFAOYSA-N	253.390	5.033	30	50	CKEA	
O=C1/C(=C\c2ccccc2)[C@@H](c2ccccc2)c2ccccc21	4799373	AXWOOFHMHPHMIY-LDVBQKTRSA-N	296.369	5.098	30	50	CKEA	
CCCCCCCCCCCCCCc1ccsc1	100006439	CAEIOINMYGTXNS-UHFFFAOYSA-N	280.521	6.992	30	50	CKEA	in-vitro
CCCCCCCCCCNC(=O)Nc1ccccc1C	97950589	NXURPHMPWNLMSJ-UHFFFAOYSA-N	290.451	5.257	30	50	CKEA	
CCCCCCCCCCCCNC(=O)C(C)(C)C	100310957	YQJJFIVJPNAPBC-UHFFFAOYSA-N	269.473	5.070	30	50	CKEA	
Oc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2163903	VCUGRJGFYONFQV-HYARGMPZSA-N	297.357	5.449	30	50	CKEA	
CC(C)(C)[C@@H](c1ccccc1)[C@H](C#N)c1ccc(Cl)cc1	4826305	DKNVONUSNORVNB-MSOLQXFVSA-N	297.829	5.777	30	50	CKEA	
C#C[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	12655308	MULUCORRSAVKOA-AABGKKOBSA-N	294.523	5.810	30	50	CKEA	biogenic
CCCCCCCC/C=C/CCCCCCCC(=O)O	8217338	ZQPPMHVWECSIRJ-MDZDMXLPSA-N	282.468	6.109	30	50	CKEA	endogenous,world
CCCCCCCCCCCCSCCCC(=O)O	79125025	HRDGPYWHDRZWEK-UHFFFAOYSA-N	288.497	5.505	30	50	CKEA	
Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1C	62323	JFFQVZAHBBPZSX-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
Cc1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1	5418223	KKNLRLQHYJCOJP-OLVHUCRGSA-N	299.377	6.161	30	50	CKEA	
CCCCCCCCCCCCCc1ccccc1	2534757	MCVUKOYZUCWLQQ-UHFFFAOYSA-N	260.465	6.540	30	50	CKEA	biogenic
CCCCCCCCCCCCCC[C@@H](F)C(=O)O	8860493	JGRIJJOLCNCSNX-OAHLLOKOSA-N	274.420	5.500	30	50	CKEA	in-vitro
C=C1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1	71775040	ILBLGWAWNQYOHW-OROIIQQLSA-N	272.476	5.975	30	50	CKEA	
FC(F)(F)c1cccc(N=Cc2ccc(Cl)cc2)c1	254629345	SKCFJRGBEPRISN-UHFFFAOYSA-N	283.680	5.109	30	50	CKEA	
Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc1	4582427	NWGJYNXIZXDHRB-CLFYSBASSA-N	291.177	5.198	30	50	CKEA	
N#C[C@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1	1621943	INRAXWSGRQZUST-FGZHOGPDSA-N	297.401	5.320	30	50	CKEA	
CCCCCCCC[N+](C)(C)CCCCCCCC	38141918	MELGLHXCBHKVJG-UHFFFAOYSA-N	270.525	5.784	30	50	CKEA	world
CCCCCCCC(=O)Nc1cc(C(C)C)ccc1C	2167298	UESWZJQZHJOJAX-UHFFFAOYSA-N	275.436	5.417	30	50	CKEA	
CCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	18170094	CYBKDWOLADSLPR-HMMYKYKNSA-N	281.399	5.315	30	50	CKEA	
CCCCCCCCCCCCCCCCOC[C@H]1CO1	100651943	YZUMRMCHAJVDRT-IBGZPJMESA-N	298.511	5.883	30	50	CKEA	
CCCCCCCCCCCCCCOC(=O)C(C)C	141705261	CFSDKUROIWNCSH-UHFFFAOYSA-N	284.484	5.887	30	50	CKEA	
CCCCCCCCCC(=O)CCCCCCC	100300197	GXPOXAKRRQCXGX-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	
CCCCCCCCCCCCCCCCCCCC	15638542	CBFCDTFDPHXCNY-UHFFFAOYSA-N	282.556	8.048	30	50	CKEA	biogenic,in-man
Cc1cc(C)cc(/N=C/c2ccc(Cl)c(Cl)c2)c1	2171470	PHGKDLBRJRQSII-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCOc1ccc(/C(C)=N/Nc2ccc(C)cc2)cc1	5590971	GVEAXLCXHZAFFK-CAPFRKAQSA-N	296.414	5.010	30	50	CKEA	
CCCCCCCCCCCCCCN1CCCCCC1	59663551	BQXPHNBRYRKYPE-UHFFFAOYSA-N	295.555	6.564	30	50	CKEA	
C=COC(=O)CCCCCCCCCCCCC	100050501	ZQZUENMXBZVXIZ-UHFFFAOYSA-N	254.414	5.374	30	50	CKEA	in-vitro
Cc1cc(C)cc(/N=C/c2ccc(Cl)cc2Cl)c1	2143083	UGHHRCINKVZDKO-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCCCCCCCC(=O)Oc1ccccc1	59442652	ZPORCTAUIXXZAI-UHFFFAOYSA-N	276.420	5.513	30	50	CKEA	
CCCCCCCCCCCCCCCCS	80164961	ORTRWBYBJVGVQC-UHFFFAOYSA-N	258.515	6.398	30	50	CKEA	in-vitro
CCCCCCCCCCCC(=O)CCCCC	100302383	LRVKCBZAFZUCCB-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	
OCCCCCCCCCCCCCCCCS	4208866	GRUQGBJWKWOITP-UHFFFAOYSA-N	274.514	5.370	30	50	CKEA	in-vitro
CCCCCCCCCCCCOc1ccc(C)cc1	1635584	XGSLTJBILNOJCV-UHFFFAOYSA-N	276.464	6.295	30	50	CKEA	
CCCCCCCCCC(=O)N[C@@H](C)c1ccccc1	100720131	JLSGGIBTZLSVMF-INIZCTEOSA-N	275.436	5.005	30	50	CKEA	
C#CCC(c1ccccc1)(c1ccccc1)c1ccccc1	71782909	FEWJEJGYKOTMKT-UHFFFAOYSA-N	282.386	5.044	30	50	CKEA	
CCCCCCCCCCc1ccc(C(C)=O)cc1	1671551	ICORQKDHLXIGHQ-UHFFFAOYSA-N	260.421	5.572	30	50	CKEA	
C#CCCCCCCCCCCCCCCCC	97998484	IYDNQWWOZQLMRH-UHFFFAOYSA-N	250.470	6.491	30	50	CKEA	biogenic,in-vitro
SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	71769255	RYBPXNXMLJTRJB-UHFFFAOYSA-N	269.196	5.013	30	50	CKEA	
C/C(=N\Nc1ccccc1)c1ccc(-c2ccccc2)cc1	12343315	ICWRSFPYBLRCKX-LTGZKZEYSA-N	286.378	5.190	30	50	CKEA	
CCCCCCCCCC[C@H](CO)CCCCCCCC	100023719	LEACJMVNYZDSKR-HXUWFJFHSA-N	298.555	6.876	30	50	CKEA	in-man
CCCCCCCCCCCCCCC(C)(C)C(=O)O	101174394	OENBKJVGVULJJF-UHFFFAOYSA-N	284.484	6.188	30	50	CKEA	
CCCCCCCCCCCCc1nc2ccccc2[nH]1	98044807	QGFGLYOMJKJZIC-UHFFFAOYSA-N	286.463	6.026	30	50	CKEA	
CCCCCCCCCCCCCCCC1CCCCC1	100063470	ZNUABQHWFGTOCO-UHFFFAOYSA-N	294.567	8.048	30	50	CKEA	
N#C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1	1621941	INRAXWSGRQZUST-YADHBBJMSA-N	297.401	5.320	30	50	CKEA	
CCCCC/C(=N/O)c1ccc(C2CCCC2)cc1	5417757	VDYSNSFOHYAZSW-ZCXUNETKSA-N	259.393	5.103	30	50	CKEA	
CC1(C)CCC2=C1CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C	257358288	SPKAUGWCKWXQFM-CVAIRZPRSA-N	284.443	5.219	30	50	CKEA	
CCCCCCCCCCCCCCCC[C@@H]1CO1	70457520	QBJWYMFTMJFGOL-GOSISDBHSA-N	268.485	6.257	30	50	CKEA	biogenic,in-vitro
C=CCCCCCCCCCOCC(=C)Br	3070154	UZLBEFVWYNUXHY-UHFFFAOYSA-N	289.257	5.218	30	50	CKEA	
C=C(C)C(=O)N(c1ccccc1)c1cccc2ccccc12	2509884	BLVLNPMGKHGHJN-UHFFFAOYSA-N	287.362	5.081	30	50	CKEA	
CCCCCCCCCCCC[C@@H](CCC)C(=O)O	101174616	DSOCLLZEJDPHNQ-MRXNPFEDSA-N	270.457	5.798	30	50	CKEA	
Cc1ccccc1Sc1ccc(C(F)(F)F)cc1C#N	1404367	PHCFHLRXPPBNQO-UHFFFAOYSA-N	293.313	5.037	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\O	245232563	XPZHAZFQUFNMAU-YLQYUMLSSA-N	289.463	5.249	30	50	CKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/O)CC[C@@H]12	1857525071	XPZHAZFQUFNMAU-CBIGEIGTSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCc1csc2ccsc12	168490224	BVCVLQZKDYRAHL-UHFFFAOYSA-N	294.529	7.036	30	50	CKEA	
CCCCCCCCCCCCCCOC[C@H]1CO1	100044691	NVKSMKFBUGBIGE-KRWDZBQOSA-N	270.457	5.103	30	50	CKEA	
C=C1C(=O)O[C@@H]1CCCCCCCCCCCCC	219809595	PFZSCBZBKIRZKZ-MRXNPFEDSA-N	266.425	5.169	30	50	CKEA	
C=CCCC[C@](C)(C(=O)c1ccccc1)c1ccccc1	43763707	PHXZESWZQUKEDY-FQEVSTJZSA-N	278.395	5.184	30	50	CKEA	
CCCCCCCCC(O)CCCCCCCC	95911867	WTWWTKPAEZQYPW-UHFFFAOYSA-N	256.474	5.849	30	50	CKEA	biogenic,in-vitro
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1Cl	3996179	FSVCENMCHWGXLL-ZHACJKMWSA-N	295.769	5.026	30	50	CKEA	
O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1	2133	KHXBULXCCPIELT-MIMPSMLTSA-N	286.421	5.030	30	50	CKEA	
Cc1ccc(C)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1	100953	TYGHLLWZHJZDFZ-QGMBQPNBSA-N	294.181	5.066	30	50	CKEA	
Clc1cccc(/N=C/C=C/c2ccccc2)c1Cl	2171465	WVRAWEBBUSLVQK-OKSYWBHRSA-N	276.166	5.409	30	50	CKEA	
CCCCCCCCCCCCCCCCCCCN	100009009	INAMEDPXUAWNKL-UHFFFAOYSA-N	283.544	6.597	30	50	CKEA	in-vitro
Cc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1	2171424	RAGIQWCNHMYINM-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCCCCC(=O)N[C@H](C)c1ccccc1	100720130	JLSGGIBTZLSVMF-MRXNPFEDSA-N	275.436	5.005	30	50	CKEA	
CCCCCCCC[C@H](CCCCCC)C(=O)O	59681560	JMOLZNNXZPAGBH-HNNXBMFYSA-N	256.430	5.408	30	50	CKEA	in-vitro
CCCCCCCCCCCCNCc1ccccc1	59826375	TWOFDIYIPNBWBG-UHFFFAOYSA-N	275.480	5.697	30	50	CKEA	
Clc1ccc(/C=N/c2ccccc2Cl)c(Cl)c1	2171401	ZVYSOBBXXQAXRA-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
C(=Nc1ccc(N=Cc2cccs2)cc1)c1cccs1	254606717	CVNPKIOJKWDPBA-UHFFFAOYSA-N	296.420	5.311	30	50	CKEA	
CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	101714871	GYDMBTYTWYNRGO-UHFFFAOYSA-N	290.169	5.035	30	50	CKEA	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)O	6845860	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	282.468	6.109	30	50	CKEA	endogenous,fda
N#Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1Cl	85476835	NJTWONBGMKFTSO-UHFFFAOYSA-N	282.557	5.185	30	50	CKEA	in-vitro
C=COCCCCCCCCCCCCCCCC	60020521	UKDKWYQGLUUPBF-UHFFFAOYSA-N	268.485	6.628	30	50	CKEA	
C=C1C[C@@]2(CC)C(=O)CC[C@H]2[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12	66331724	KVNYZZFGXXHVMG-HROONELDSA-N	284.443	5.075	30	50	CKEA	in-vitro
CCCCCCCCN(CCO)CCCCCCCC	100312978	BIFHTUIYFKXCAU-UHFFFAOYSA-N	285.516	5.002	30	50	CKEA	
CC(C)(C)c1ccc(/C=N/c2ccc3ccccc3c2)cc1	100074258	HFKZELBYFFYEJK-PXLXIMEGSA-N	287.406	5.888	30	50	CKEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(C)cc1OC	3990917	ICHJMVMWPKLUKT-JKSUJKDBSA-N	286.415	5.028	30	50	CKEA	in-vitro
CC(C)c1ccc(/C=N/c2ccc(Cl)cc2)cc1	575391	AACSPOKEGJJNNN-WOJGMQOQSA-N	257.764	5.214	30	50	CKEA	
C=COC(=O)CCCCCCCCCCCCCCC	60112585	UJRIYYLGNDXVTA-UHFFFAOYSA-N	282.468	6.154	30	50	CKEA	in-vitro
Clc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1	572165	YZFGXPUMGSPLLD-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
C=CCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2173328	FHXZESMKMJPSPX-UHFFFAOYSA-N	290.404	5.682	30	50	CKEA	
CCCCCCCCCCCCOc1ccccc1C#N	2386893	DDUJCCRSCBUHMI-UHFFFAOYSA-N	287.447	5.858	30	50	CKEA	
CCCCCCCCC(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1	2772470	XTANOFCRLHYZHQ-HZPDHXFCSA-N	281.484	5.068	30	50	CKEA	
CCCCCCCCCCCCCCCCn1ccnc1	100171912	ORIZJEOWAFVTGA-UHFFFAOYSA-N	292.511	6.364	30	50	CKEA	in-vitro
C[C@]12CC/C(=N\O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	257346485	JUOKOKWZZXYKBQ-NETKKXEXSA-N	289.463	5.249	30	50	CKEA	
FC(F)(F)c1ccccc1/N=C1\CCCc2ccccc21	163255	KUMWZJZAWCRQMP-RCCKNPSSSA-N	289.300	5.163	30	50	CKEA	
CCCCCCCCCCCOc1ccc(C(=O)O)cc1	2168762	NEJZHJHZOUISSH-UHFFFAOYSA-N	292.419	5.294	30	50	CKEA	in-vitro
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C/C(=N/O)CC[C@@]3(C)[C@@H]1CC2	25544778	JUOKOKWZZXYKBQ-KNPKATKASA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCC(=O)Nc1cccc(C)c1C	1732602	XGGXGIQRCHMDNO-UHFFFAOYSA-N	275.436	5.383	30	50	CKEA	
Cc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1	4582959	GMEVIIOICMDAAI-BUHFOSPRSA-N	272.347	5.044	30	50	CKEA	
CCCCCCCCCCC#CCCCCCC(=O)O	76945770	XXUPLYBCNPLTIW-UHFFFAOYSA-N	280.452	5.556	30	50	CKEA	in-vitro
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	2149541	VADSDVGLFDVIMG-UHFFFAOYSA-N	263.384	5.348	30	50	CKEA	
C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C	15657750	CECREIRZLPLYDM-QGZVKYPTSA-N	290.491	5.502	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCOC(C)=O	43381999	LSTDYDRCKUBPDI-UHFFFAOYSA-N	284.484	6.031	30	50	CKEA	in-vitro
CCCCCCCCCCCCCC[C@H](C)NC(C)=O	100496573	UNBAXJMTOQZWJP-KRWDZBQOSA-N	283.500	5.602	30	50	CKEA	
C[C@@]12CC/C(=N\O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257356713	JUOKOKWZZXYKBQ-WGJXKKJDSA-N	289.463	5.249	30	50	CKEA	
Oc1ccc2ccccc2c1C=Nc1cccc2ccccc12	254500545	CFVMLACBKWKHEP-UHFFFAOYSA-N	297.357	5.449	30	50	CKEA	
N#Cc1cc(-c2ccc(F)cc2)sc1-c1ccc(F)cc1	203815861	DMELSFULBVEPQZ-UHFFFAOYSA-N	297.329	5.232	30	50	CKEA	
CCCCCCCCCCCCCCCC[C@H]1CO1	95670517	QBJWYMFTMJFGOL-SFHVURJKSA-N	268.485	6.257	30	50	CKEA	in-vitro
Cc1cc(Cl)ccc1N=Cc1c(O)ccc2ccccc12	254752684	NFAGAAJKIGOLTI-UHFFFAOYSA-N	295.769	5.258	30	50	CKEA	
CCCCCCCCCC(=O)NC(C)(C)CC(C)(C)C	2772334	ITZYGBDTIHMZCW-UHFFFAOYSA-N	283.500	5.458	30	50	CKEA	
CCCCCCCCCCCCCCC(C)(C)O	144477442	RNARYAUSQQNJOM-UHFFFAOYSA-N	256.474	5.849	30	50	CKEA	
CCCC[P+](CCCC)(CCCC)CCOC	44075575	ISLMUNSNHGLMCV-UHFFFAOYSA-N	261.410	5.051	30	50	CKEA	
CCCCCCCCCCCCN(CC)c1ccccc1	101016745	XZJYVGRDKYPYRM-UHFFFAOYSA-N	289.507	6.434	30	50	CKEA	
C(=N/c1ccccc1/N=C/c1cccs1)\c1cccs1	46387	OLFOYTNOPFTZAG-JYFOCSDGSA-N	296.420	5.311	30	50	CKEA	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1cccs1	585434	PLILNYBQVFLHES-QGOAFFKASA-N	279.364	5.291	30	50	CKEA	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O	8860459	IMYZYCNQZDBZBQ-SJORKVTESA-N	298.467	5.320	30	50	CKEA	biogenic,in-vitro
CCCCCCCCCCCCOc1ccc(N)cc1N	111898115	YBNWBQXABYLBMR-UHFFFAOYSA-N	292.467	5.151	30	50	CKEA	
C=CCCCC[C@@](C)(c1ccccc1)[C@@H](O)c1ccccc1	45074603	IENVEHFQUNDERJ-SFTDATJTSA-N	294.438	5.424	30	50	CKEA	
CCCCCCCCCCC/C=C\CCCCCO	100141093	TVPWKOCQOFBNML-SEYXRHQNSA-N	268.485	6.016	30	50	CKEA	
CCN1/C(=C/C(C)=Nc2ccccc2)Sc2ccccc21	334156977	MUSYZYNYQAOQOM-QCQBPAHESA-N	294.423	5.253	30	50	CKEA	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1cccs1	572151	YQZCWCKDOAXNRT-QGOAFFKASA-N	278.380	5.242	30	50	CKEA	
CC(C)c1ccc(/C=N/c2ccc3ccccc3c2)cc1	3152186	VSDCTRNPXZPNLC-KGENOOAVSA-N	273.379	5.714	30	50	CKEA	
CCCCCCCCCCCCCC(=O)NCCC	44032164	OAZCLZBYTHKCLA-UHFFFAOYSA-N	269.473	5.214	30	50	CKEA	
CCCCc1ccc(N=Cc2ccc(OCC)cc2)cc1	254845461	DBOAVDSSZWDGTH-UHFFFAOYSA-N	281.399	5.179	30	50	CKEA	
CCCCCCCCCC(=O)Nc1ccc(OCC)cc1	2167708	OIFUPPCHMIINLI-UHFFFAOYSA-N	291.435	5.165	30	50	CKEA	
CCCCCCCCCNC(=O)Nc1cc(C)ccc1C	2173674	QZMZNFBGUWZTEV-UHFFFAOYSA-N	290.451	5.176	30	50	CKEA	
C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccc[nH]1	4119161	LKNPCSAGRHEKCI-NFRJKQOXSA-N	274.327	5.181	30	50	CKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC/C2=N\O	12880342	XPZHAZFQUFNMAU-JYOSKFQKSA-N	289.463	5.249	30	50	CKEA	biogenic
CCCCCCCCCCCC(=O)OCCC(C)C	85659453	FVKRIDSRWFEQME-UHFFFAOYSA-N	270.457	5.497	30	50	CKEA	endogenous,in-man
C=C1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1	71775038	ILBLGWAWNQYOHW-GTYQWKCWSA-N	272.476	5.975	30	50	CKEA	
CCCCCCCCCCCCCCCCNCCN	101172765	SLEYAGWXAGXUAS-UHFFFAOYSA-N	284.532	5.016	30	50	CKEA	
Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)c(C)c1	354475	GTVSQNFTTXQTCJ-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCCCCCCCCOCCN1CCCC1	59608873	ZXQPAHCKMPFMTO-UHFFFAOYSA-N	283.500	5.020	30	50	CKEA	
CSc1ccc(N=Cc2c(O)ccc3ccccc23)cc1	254395381	JBUHGJTZBUMRSR-UHFFFAOYSA-N	293.391	5.018	30	50	CKEA	
C=C[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	2522792	IQDXAJNQKSIPGB-PRFTWSQHSA-N	290.491	6.123	30	50	CKEA	in-vitro
CCCCCCCCCC[C@@H](CO)CCCCCCCC	38141554	LEACJMVNYZDSKR-FQEVSTJZSA-N	298.555	6.876	30	50	CKEA	in-man
CCCCCCCCCCCCCCCCNC	59212897	IHFXMTOFDQKABX-UHFFFAOYSA-N	255.490	5.687	30	50	CKEA	in-vitro
C=CCCC(c1ccccc1)(c1ccccc1)c1ccccc1	71782694	LNGQXSMOGRIZPH-UHFFFAOYSA-N	298.429	5.987	30	50	CKEA	
CCCCCCCCCCCCCCCCCC(N)=S	100972680	ABSPEUZJEHJGSM-UHFFFAOYSA-N	299.568	6.534	30	50	CKEA	
Cc1cc(C)c(/N=C/c2ccc(Cl)cc2Cl)cc1C	2141280	JIXPHLWVSKAUFB-DJKKODMXSA-N	292.209	5.669	30	50	CKEA	
C(=N/[C@H](Cc1ccccc1)c1ccccc1)\c1ccccc1	3091630	WAQPARVQLMVFPO-KXZIGNATSA-N	285.390	5.090	30	50	CKEA	
Cc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	18031226	HZDQYAKYHORQMG-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
Cc1cc(C)c(/N=C/c2c(O)ccc3ccccc23)c(C)c1	1105004	OOAPMJKDWQFKMU-CIAFOILYSA-N	289.378	5.221	30	50	CKEA	
C[C@@H](/N=C1\C(C)(C)[C@H]2CC[C@@]1(C)C2)c1ccccc1	215966675	IPNDBEDTWQWOSS-LDKZRRNGSA-N	255.405	5.035	30	50	CKEA	
CCCCCCCCC(CCCCCCCC)C(=O)O	100297921	OYYXZGFIZTYYRB-UHFFFAOYSA-N	284.484	6.188	30	50	CKEA	
C=CC(=O)OCCCCCCCCCCCCCC	100310480	XZHNPVKXBNDGJD-UHFFFAOYSA-N	268.441	5.417	30	50	CKEA	in-vitro
CCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21	2896780	OQNZWEWIVRSUQM-UHFFFAOYSA-N	272.456	5.443	30	50	CKEA	
CCCCCCCCCCCC/N=C/c1ccccn1	97944275	RJOCXVBEBNUEJB-HTXNQAPBSA-N	274.452	5.421	30	50	CKEA	
CCCCCCCCCSCCCCCCCCC	100025881	KMKSVAGOBVUFRO-UHFFFAOYSA-N	286.569	7.221	30	50	CKEA	in-vitro
CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O	4655399	LUZSWWYKKLTDHU-ZJHFMPGASA-N	294.435	5.064	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCCCCC=O	59856105	PIYDVAYKYBWPPY-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	endogenous,in-man
Cc1ccc(/N=C/c2ccc(-c3ccccc3)cc2)cc1	39372307	QPUXSABDLNPBIE-RCCKNPSSSA-N	271.363	5.413	30	50	CKEA	
CCCCCCCCCCCCCCSCC(=O)O	8035065	IPBCWPPBAWQYOO-UHFFFAOYSA-N	288.497	5.505	30	50	CKEA	in-vitro
CCCCCCCCCCc1nc2ccccc2[nH]1	50861536	MJEUKYAKMPDPLE-UHFFFAOYSA-N	258.409	5.246	30	50	CKEA	
C=C(/C=C/C=C\C/C=C\CC)CCCCCCCC(=O)O	64859078	HSQXJCSNKNLEQX-RUDXKNGCSA-N	290.447	5.827	30	50	CKEA	in-vitro
CC(C)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1	12368783	ROZPBKIAQVTJRJ-AQTBWJFISA-N	276.379	5.023	30	50	CKEA	
C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC)cc(C)cc1OC	13831211	ICHJMVMWPKLUKT-HOTGVXAUSA-N	286.415	5.028	30	50	CKEA	in-vitro
C=C[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	12153100	KEVYVLWNCKMXJX-UFYCRDLUSA-N	296.539	6.363	30	50	CKEA	biogenic
C(=C/c1ccccc1)\C=N\c1ccc(Nc2ccccc2)cc1	5278465	HHWBLLRMRCKFCJ-GXBURBJQSA-N	298.389	5.846	30	50	CKEA	
C=C1C(=O)O[C@H]1CCCCCCCCCCCCC	219809678	PFZSCBZBKIRZKZ-INIZCTEOSA-N	266.425	5.169	30	50	CKEA	
CCCCCCCC/C=C\CCCCCC(=O)O	32787341	PJHOFUXBXJNUAC-KTKRTIGZSA-N	254.414	5.328	30	50	CKEA	endogenous,in-man
Clc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1	3199913	UTFSQGRGASWUIT-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCC)CC2)CC1	242390332	ALEUVXQGVOQDBD-VVPTUSLJSA-N	262.481	6.366	30	50	CKEA	
CCCCCCCCCCCC(=O)Nc1ccc(O)cc1	1655645	JVKWTDRHWOSRFT-UHFFFAOYSA-N	291.435	5.252	30	50	CKEA	
CCCCCCCCCCCCCCCCCCN(C)C	8214552	NAPSCFZYZVSQHF-UHFFFAOYSA-N	297.571	6.810	30	50	CKEA	in-man
CCCCCCCCCCCCCC(=O)OC(C)C	8214588	AXISYYRBXTVTFY-UHFFFAOYSA-N	270.457	5.639	30	50	CKEA	endogenous,world
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O	5844413	REOZWEGFPHTFEI-JKSUJKDBSA-N	286.415	5.066	30	50	CKEA	biogenic,investigational
CCCCCCCCCCCCC#CC#CCCCO	100742728	NQKQNTAHSMDCKX-UHFFFAOYSA-N	276.464	5.077	30	50	CKEA	in-vitro
Cc1ccccc1/N=C/c1ccc(Cl)cc1Cl	2171374	BDQJOTGBXVJXKC-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
CCCCCCCCCCCCCCCCC(=O)OCC	70454038	KNXMUFRWYNVISA-UHFFFAOYSA-N	298.511	6.421	30	50	CKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC	59592152	RZJRJXONCZWCBN-UHFFFAOYSA-N	254.502	7.268	30	50	CKEA	endogenous,in-man
CC[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccccc1	4826238	JMFXHDBOCLYVDU-IRXDYDNUSA-N	269.775	5.141	30	50	CKEA	
CCCCCCCCCCCCCC1CCCCC1	100063472	DKRUJKKWJGNYQN-UHFFFAOYSA-N	266.513	7.268	30	50	CKEA	
CCCCCCCCCCCCC(=O)c1ccccc1	2522765	ZZNDQCACFUJAKJ-UHFFFAOYSA-N	274.448	6.180	30	50	CKEA	
CCCCCCCCCCCCCCCc1nc(N)n[nH]1	136568585	CYWQCHCXTRIKDD-UHFFFAOYSA-N	294.487	5.021	30	50	CKEA	
CCCCCC/C=C\CCCCCCCC(=O)O	8221009	SECPZKHBENQXJG-FPLPWBNLSA-N	254.414	5.328	30	50	CKEA	endogenous,in-man
CCCCCC/C=C\CCCCCCCCC(=O)O	95626152	GDTXICBNEOEPAZ-FPLPWBNLSA-N	268.441	5.718	30	50	CKEA	in-man
CCCCCCCC/C=C\CCCCCCCCC(=O)O	85590856	BBOWBNGUEWHNQZ-KTKRTIGZSA-N	296.495	6.499	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCc1nc2ccccc2[nH]1	43422708	GFKNPGTWLJFDKJ-UHFFFAOYSA-N	272.436	5.636	30	50	CKEA	
C=CCCCCCCCCCCCCCCC(=O)O	5157662	KMWWFKLFHOTNEH-UHFFFAOYSA-N	268.441	5.718	30	50	CKEA	
C#Cc1ccc([C@H]2CC[C@H](CCCCC)CC2)cc1	242574907	NJBYFURDPJRBPH-UAPYVXQJSA-N	254.417	5.522	30	50	CKEA	
C=C(CSc1ccccc1)CSc1ccccc1	391743	HITNXZSZQRBWRL-UHFFFAOYSA-N	272.438	5.127	30	50	CKEA	
O/C(CCC1CCCC1)=N\c1ccc2ccccc2c1	461681	ICBSWDIPQWRXQV-UHFFFAOYSA-N	267.372	5.398	30	50	CKEA	
CCCCCCCCCCCCCCOC[C@@H]1CO1	100044688	NVKSMKFBUGBIGE-QGZVFWFLSA-N	270.457	5.103	30	50	CKEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4772940	RYGRDEVSSARKGB-LFYBBSHMSA-N	284.786	5.360	30	50	CKEA	
CCCCCCCCCCC#CCCCCCC(=O)OC	100686017	ALSHYECRTIFLAI-UHFFFAOYSA-N	294.479	5.644	30	50	CKEA	
CCCCCCCCCCCCc1ccc(O)cc1O	2242685	JJWVPHWHEGQZOE-UHFFFAOYSA-N	278.436	5.561	30	50	CKEA	in-vitro
CCCCCCCCCCc1ccc(Br)cc1	2600061	SWTGVSCSSDYINB-UHFFFAOYSA-N	297.280	6.132	30	50	CKEA	in-vitro
CCCCCCCCCCCCCC[N+](C)(C)C	6845519	GLFDLEXFOHUASB-UHFFFAOYSA-N	256.498	5.394	30	50	CKEA	in-man
C=CCCCC[C@@](C)(c1ccccc1)[C@H](O)c1ccccc1	45074601	IENVEHFQUNDERJ-RTWAWAEBSA-N	294.438	5.424	30	50	CKEA	
CC(C)(C)[C@@H](c1ccccc1)[C@@H](C#N)c1ccc(Cl)cc1	4826293	DKNVONUSNORVNB-ROUUACIJSA-N	297.829	5.777	30	50	CKEA	
CCOc1ccc2ccccc2c1/C=N/c1ccccc1C	100221273	ILRLKEOGYMLHNU-KGENOOAVSA-N	289.378	5.298	30	50	CKEA	
C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@H](C)C[C@]21C	71786254	BSZCOTHKXCOSDJ-ZNFSNMQZSA-N	262.437	5.010	30	50	CKEA	
CC1(C)CCC[C@@]2(C)C/C(=C/c3ccccc3)C(=O)C[C@H]12	230509243	LIUVFOKCJJCHTI-MVYRMAAXSA-N	282.427	5.266	30	50	CKEA	
CCCCCCCCCCCCC(C)(C)C(=O)O	112873925	QFEZPPTUYVZRGI-UHFFFAOYSA-N	256.430	5.408	30	50	CKEA	
CC(C)(C)[C@H](c1ccccc1)[C@H](C#N)c1ccc(Cl)cc1	4826316	DKNVONUSNORVNB-QZTJIDSGSA-N	297.829	5.777	30	50	CKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C	8574641	IJNBXHIQGXLIAE-ACCUITESSA-N	299.801	5.155	30	50	CKEA	
c1ccc(SN=C(c2ccccc2)c2ccccc2)cc1	1782852	KBFZHIMKHLSKFO-UHFFFAOYSA-N	289.403	5.231	30	50	CKEA	
C=CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	272472	ZYPKGRGUNWPNTA-UHFFFAOYSA-N	276.166	5.287	30	50	CKEA	
CC[Si](C#C[Si](CC)(CC)CC)(CC)CC	170160626	GQSZUQQPXIVHHU-UHFFFAOYSA-N	254.566	5.085	30	50	CKEA	
CCCCCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1	245189350	ZPNZXIUICNXXNC-QAQDUYKDSA-N	276.439	6.460	30	50	CKEA	
C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/O)CC[C@H]12	253501048	XPZHAZFQUFNMAU-BGNRJCHESA-N	289.463	5.249	30	50	CKEA	
C[C@]12CC/C(=N\O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257356712	JUOKOKWZZXYKBQ-MTCRETIQSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCCCCc1ccc(N)cc1	100164355	WKYFQPQIOXXPGE-UHFFFAOYSA-N	289.507	6.512	30	50	CKEA	in-vitro
CCCCCCCCCCCCSCCCC	101020169	BGSBXDJLUNXANY-UHFFFAOYSA-N	258.515	6.441	30	50	CKEA	
CCCCCCCCCNC(=O)CCCCCCCC	101171936	UZONEQCWTVWIMI-UHFFFAOYSA-N	283.500	5.604	30	50	CKEA	
COc1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1	2168290	VYKQBJJHYKJSGA-RCCKNPSSSA-N	287.362	5.113	30	50	CKEA	
CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	33840110	UBTNVRPIHJRBCI-LUXGDSJYSA-N	258.405	5.161	30	50	CKEA	in-vitro
O=C1/C(=C/c2ccc3ccccc3c2)CCc2ccccc21	1043756	DHBQSDWBFACOPT-XMHGGMMESA-N	284.358	5.052	30	50	CKEA	
Fc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	524222	HQEBKIBKYOOYOW-KGENOOAVSA-N	291.325	5.369	30	50	CKEA	
CCCCCCCCCCCCCCCCN(C)C	38141463	NHLUVTZJQOJKCC-UHFFFAOYSA-N	269.517	6.029	30	50	CKEA	in-vitro
CCCCCCCCc1ccsc1Br	100007507	ISONQKSIWXLJOQ-UHFFFAOYSA-N	275.255	5.414	30	50	CKEA	in-vitro
Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	1233829	VVDDGCZRPZVZGP-RCCKNPSSSA-N	286.378	5.489	30	50	CKEA	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	4262175	IQDXAJNQKSIPGB-WAYIDIRISA-N	290.491	6.123	30	50	CKEA	in-vitro
CC(C)(C)C#C[C@]12CCCCCCCCCC[C@H]1O2	3106317	WLIDUICVOHWQLD-SJLPKXTDSA-N	262.437	5.088	30	50	CKEA	
CCCCCCCCCCOc1ccc(NC(C)=O)cc1	2166340	MGQHZHVDLSJMEA-UHFFFAOYSA-N	291.435	5.165	30	50	CKEA	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccccc1	48320	BZGDIRFVLCPYFW-HMMYKYKNSA-N	273.335	5.230	30	50	CKEA	
Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	58781	HTIPLZMXKZHMNF-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
N#C[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1	1555253	LLJHVPXJEGSZFI-HXUWFJFHSA-N	283.374	5.126	30	50	CKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC	8218511	QYDYPVFESGNLHU-ZHACJKMWSA-N	296.495	6.197	30	50	CKEA	biogenic,in-vitro
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC	60239579	WAEWJBWJSRGWFY-HDICACEKSA-N	268.485	6.255	30	50	CKEA	
Cc1ccc(/N=C/C=C/c2ccccc2)cc1Cl	2171216	YEMUXNDLVAYAGL-OKSYWBHRSA-N	255.748	5.064	30	50	CKEA	
Cc1ccc(/C=N/C2c3ccccc3-c3ccccc32)cc1	2546489	PUQJQIUQJMFIGW-HYARGMPZSA-N	283.374	5.184	30	50	CKEA	
N#C[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1	1621940	INRAXWSGRQZUST-VXKWHMMOSA-N	297.401	5.320	30	50	CKEA	
CCCCCCCC/C=C\CCCCCC[C@H](O)C(=O)O	14210874	JBSOOFITVPOOSY-IBSYWUHOSA-N	298.467	5.079	30	50	CKEA	investigational
C=CC(=O)OCCCCCCCCCCCCC	85809085	XOALFFJGWSCQEO-UHFFFAOYSA-N	254.414	5.027	30	50	CKEA	
Clc1ccc(/C=N/c2ccc3ccccc3c2)cc1	100296771	BUUHSQUFYVOPAR-XDHOZWIPSA-N	265.743	5.244	30	50	CKEA	
CCCCCCCCCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	8454303	ZAMBMASBQYCKLB-IXDOHACOSA-N	281.484	5.068	30	50	CKEA	
CCCCCCCCCCCCCC(=O)NC(C)(C)C	97950849	SKILAZKUMNQCJL-UHFFFAOYSA-N	283.500	5.602	30	50	CKEA	
CCCCCCCCCCCCOc1ccccc1N	2165074	DHQYZMFTSQWQQI-UHFFFAOYSA-N	277.452	5.569	30	50	CKEA	
CCCCCCCCS(=O)(=O)CCCCCCCC	59636862	TZPCGEVFZZYCIY-UHFFFAOYSA-N	290.513	5.122	30	50	CKEA	
CCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1	2937730	UMBMWQSPMWOGHJ-UHFFFAOYSA-N	295.426	5.054	30	50	CKEA	
Cc1ccccc1/N=C/c1c2ccccc2cc2ccccc12	2171043	AODFVBBFOQEZAL-HZHRSRAPSA-N	295.385	6.052	30	50	CKEA	
CCCCCCCCCC(=O)Nc1ccc(CC)cc1	1732600	GFFULJMXEAHWRW-UHFFFAOYSA-N	275.436	5.328	30	50	CKEA	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccc(C)o3)o2)cc1	4152232	GBRNLBWZRHSHGR-CSKARUKUSA-N	292.334	5.053	30	50	CKEA	
CCCCCC/C=C\CCCCCCCCCC(=O)OC	86020584	PVVODBCDJBGMJL-HJWRWDBZSA-N	296.495	6.197	30	50	CKEA	
Cc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1C	2171296	GCPYCQYQWQWAQR-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCC/C=C/C=C/CCCCCCCC(=O)O	13949541	JBYXPOFIGCOSSB-XBLVEGMJSA-N	280.452	5.885	30	50	CKEA	endogenous,in-man
CCCCCCCCCC[C@@H](CN)CCCCCCCC	97972205	VDNQHHBRKZQBPY-FQEVSTJZSA-N	297.571	6.843	30	50	CKEA	
Cc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1	1776110923	ISZKBUONQAEGFS-BUHFOSPRSA-N	293.410	5.101	30	50	CKEA	
CC(C)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	100081791	HIMVFGDTDCXDEH-FYJGNVAPSA-N	289.378	5.419	30	50	CKEA	
CCc1ccc(/C(C)=N/c2ccccc2C(F)(F)F)cc1	4542763	WWBLNBKDFOPUOZ-CIAFOILYSA-N	291.316	5.409	30	50	CKEA	
O=C1CCCCC/C1=N/Nc1ccc(C2CCCCC2)cc1	5059545	HRQHAKPWLXXZGF-UZYVYHOESA-N	298.430	5.035	30	50	CKEA	
C=CCCCCCCCCC(=O)OCCCCCCC	100990453	NLMOQNHZOQGLSZ-UHFFFAOYSA-N	282.468	5.807	30	50	CKEA	
C#CCCCCCC/C=C\CCCCCCCC(=O)O	90628244	GUWNXWGQBCLLBN-KTKRTIGZSA-N	278.436	5.332	30	50	CKEA	in-vitro
CCCCCCCCCCCCc1cc(C)ccc1O	2556919	OCDBOZHPSDAPFB-UHFFFAOYSA-N	276.464	6.164	30	50	CKEA	in-vitro
Cc1ccc(C(=O)/C=C\c2cccc3ccccc23)cc1	17023016	FWCCLQQDGFXYFH-YPKPFQOOSA-N	272.347	5.044	30	50	CKEA	
CCCCCCCCCCCCOc1ccc(C=O)cc1	95730987	ZBEGLEYBWGNZJA-UHFFFAOYSA-N	290.447	5.799	30	50	CKEA	in-vitro
CCCCCCCCOC(=O)CCCCCCC	86022558	DJNTZVRUYMHBTD-UHFFFAOYSA-N	256.430	5.251	30	50	CKEA	endogenous,in-man
CCCCCCCCCCn1c(C)cc(=N)c2ccccc21	136609515	GMYGVHWXEMTGNV-UHFFFAOYSA-N	298.474	5.570	30	50	CKEA	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC	60239583	WAEWJBWJSRGWFY-QZTJIDSGSA-N	268.485	6.255	30	50	CKEA	
CCCCCCCCCCCCCCCCN1C=NCC1	101172861	PZZTXFQKPVYXFN-UHFFFAOYSA-N	294.527	5.812	30	50	CKEA	
C/C(CCc1oc2ccc(C)cc2c1-c1ccc(C)o1)=N\O	100522238	HFLLIKTTYLBGTQ-XDHOZWIPSA-N	297.354	5.092	30	50	CKEA	
CCCCCCCCCCCC(=O)OCCCC	85659450	NDKYEUQMPZIGFN-UHFFFAOYSA-N	256.430	5.251	30	50	CKEA	endogenous,in-man
CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	2023187	JPBFKTCKZLMJED-UHFFFAOYSA-N	293.410	5.574	30	50	CKEA	in-vitro
CCCCCCCCCCCCOc1cccc(N)c1	2165095	GMFOWSVAUOVCJP-UHFFFAOYSA-N	277.452	5.569	30	50	CKEA	
CCCCCCCCCCCCCC[C@H](C(=O)O)N(C)C	97950613	DHYWSAPLZYWZSZ-QGZVFWFLSA-N	299.499	5.092	30	50	CKEA	
CCCCCCCCCCCCCCCCCCO	8214679	GLDOVTGHNKAZLK-UHFFFAOYSA-N	270.501	6.240	30	50	CKEA	endogenous,in-man
CCCCCCCCCCOc1ccccc1NC(C)=O	2170650	GLONCTNTZAIAPC-UHFFFAOYSA-N	291.435	5.165	30	50	CKEA	
CCCCCCCCCCCCCCCCC(=O)O	24805047	KEMQGTRYUADPNZ-UHFFFAOYSA-N	270.457	5.942	30	50	CKEA	endogenous,in-man
Clc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1	2161974	ANBFACTVRCYBHD-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
CCCCCCCCN[C@@H](CCCC)c1ccco1	103010921	FSZNVQDWSXJMAG-INIZCTEOSA-N	265.441	5.461	30	50	CKEA	
CCCCCCCCCCCCC/C=C\C(=O)O	32838987	ZVRMGCSSSYZGSM-PFONDFGASA-N	254.414	5.328	30	50	CKEA	in-vitro
CCCCCCCCSc1nc2ccccc2[nH]1	14261757	SAKANVUQFKREHB-UHFFFAOYSA-N	262.422	5.016	30	50	CKEA	
CCCCCCCCCC(=O)NCc1ccc(Cl)cc1	100720127	DCNXUDDTCCXSJN-UHFFFAOYSA-N	295.854	5.097	30	50	CKEA	
CCCCCCCCCCOc1ccc(C=O)cc1	2566295	WOSYBKJRUQJISL-UHFFFAOYSA-N	262.393	5.019	30	50	CKEA	in-vitro
Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1C	17023821	WEAMMAAGFOYZJA-GIJQJNRQSA-N	278.182	5.361	30	50	CKEA	
CCCCCCCCN(C)CCCCCCCC	59190297	YJLYANLCNIKXMG-UHFFFAOYSA-N	255.490	5.639	30	50	CKEA	in-vitro
CCCCCCCNC(=S)CCCCCCC	101092471	LCGOXCMXHRTPLO-UHFFFAOYSA-N	257.487	5.234	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC/C2=N\O	257358966	XPZHAZFQUFNMAU-ANMPNLJWSA-N	289.463	5.249	30	50	CKEA	
C=C[C@H]1CC[C@H](C2([C@H](C)CCC)CCCCC2)CC1	261507579	JZWHSWUYIPDVMR-KZNAEPCWSA-N	262.481	6.366	30	50	CKEA	
CCCCCCCCCCCCCCCCCO	43649353	GOQYKNQRPGWPLP-UHFFFAOYSA-N	256.474	5.850	30	50	CKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCOC(C)=O	59725358	BGBUNTANUVVMIQ-UHFFFAOYSA-N	298.511	6.421	30	50	CKEA	in-vitro
C=CCCC(Sc1ccccc1)Sc1ccccc1	43214768	UFAQUWFNHCKWIQ-UHFFFAOYSA-N	286.465	5.863	30	50	CKEA	
CCCCCCCCCCOCCCCCCCCCC	59063799	LTSWUFKUZPPYEG-UHFFFAOYSA-N	298.555	7.284	30	50	CKEA	
CCCCCCCCCCNCCCCCCCC	95811685	UBBUHNHUKKIQAW-UHFFFAOYSA-N	269.517	6.077	30	50	CKEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(C)ccc1Cl	2993903	UNQLCWRWGNDXCJ-SDNWHVSQSA-N	299.801	5.155	30	50	CKEA	
CCCCCCCCCCCCOC(=O)CCCCC	100311170	NZKTXIRCNHDQKO-UHFFFAOYSA-N	284.484	6.031	30	50	CKEA	
C=C1C[C@H](C[C@H](C)CCC=C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]12	245377616	NNOLCPLJEUHKPQ-MEBIHWHUSA-N	290.491	5.909	30	50	CKEA	biogenic
CCCCCCCC(=O)c1ccc(-c2ccccc2)cc1	2512553	JSNGEMRLSPQOOF-UHFFFAOYSA-N	280.411	5.897	30	50	CKEA	in-vitro
CCCCCCCCCCCCc1ccsc1	2504565	RFKWIEFTBMACPZ-UHFFFAOYSA-N	252.467	6.212	30	50	CKEA	in-vitro
CCCCCCCCCCCCc1ccc(O)c(C)c1	2556920	RJLWSJUUDKAMPQ-UHFFFAOYSA-N	276.464	6.164	30	50	CKEA	in-vitro
CCCCCCCCCC(=O)c1ccc(OC)c(OC)c1	2572892	RRCYPWJEDCIRNR-UHFFFAOYSA-N	292.419	5.027	30	50	CKEA	
CCCCCCCCCCCCOc1ccc(N)cc1	2165120	VXMYUOSDIMLATO-UHFFFAOYSA-N	277.452	5.569	30	50	CKEA	
CCCCCC/C=C\CCCCCCOC(C)=O	59725229	UEZQOSGCHCNWOE-HJWRWDBZSA-N	254.414	5.027	30	50	CKEA	
CCCCCCCCCCCCCC[C@@]1(C(=O)OC)CO1	8214426	RSSDZUNGAWCFPT-SFHVURJKSA-N	298.467	5.020	30	50	CKEA	in-man
CCOc1ccc2ccccc2c1/C=N/c1cccc(C)c1	100221306	FIKMGSQLIGERTR-KGENOOAVSA-N	289.378	5.298	30	50	CKEA	
CCCCCCCCCCCC(=O)c1ccc(OC)cc1	2173510	BAQOOEPJROUOIU-UHFFFAOYSA-N	290.447	5.799	30	50	CKEA	
CCCCCC/C=C/C=C\CCCCCCCC(=O)O	8219019	JBYXPOFIGCOSSB-GOJKSUSPSA-N	280.452	5.885	30	50	CKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCC(=O)OC	64858731	FXCDESKKWMGGON-KHPPLWFESA-N	268.441	5.417	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCCCOCCO	85428491	FSAMVJAGJWGWTQ-UHFFFAOYSA-N	286.500	5.477	30	50	CKEA	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC	60239581	WAEWJBWJSRGWFY-ROUUACIJSA-N	268.485	6.255	30	50	CKEA	
CCOc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1	4011023	KDAUHYVKOKBCPE-VGOFMYFVSA-N	294.394	5.105	30	50	CKEA	
CCCCCCCCCCCCNC(=O)C1CCCCC1	100702130	ZFEOFDFKIOBFFR-UHFFFAOYSA-N	295.511	5.604	30	50	CKEA	
N#CCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	2344540	UIPJGIGKJFHJMO-UHFFFAOYSA-N	289.165	5.015	30	50	CKEA	
O/N=C1\CCCCc2c1[nH]c1ccc(C3CCCCC3)cc21	34688	WFLATCRNARUQMT-DYTRJAOYSA-N	296.414	5.120	30	50	CKEA	
C[C@]12CC/C(=N\O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	5276505	JUOKOKWZZXYKBQ-UJDLAPQXSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCCCCCCOC[C@@H]1CO1	100651945	YZUMRMCHAJVDRT-LJQANCHMSA-N	298.511	5.883	30	50	CKEA	
CCCCCCCCCCCCCCCCCCNC	59718271	SZEGKVHRCLBFKJ-UHFFFAOYSA-N	283.544	6.467	30	50	CKEA	
C[C@]12CC/C(=N\O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	257346486	JUOKOKWZZXYKBQ-YXRCQHDCSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCCCCOC(C)=O	59725258	IOUUIFSIQMVYKP-UHFFFAOYSA-N	256.430	5.251	30	50	CKEA	in-vitro
Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1	5018282	RCOCMILJXXUEHU-UHFFFAOYSA-N	277.412	5.090	30	50	CKEA	
CCCCCCCCCNC(=O)CCCCCCCCC	100720133	DSZMSPBZCZKZCU-UHFFFAOYSA-N	297.527	5.994	30	50	CKEA	
CCCCCCCC(=O)n1c2ccccc2c2ccccc21	2173279	YPADSSQWYKZTJS-UHFFFAOYSA-N	293.410	5.795	30	50	CKEA	
O=C1/C(=C\c2ccccc2)[C@H](c2ccccc2)c2ccccc21	4799371	AXWOOFHMHPHMIY-WOHXKIKESA-N	296.369	5.098	30	50	CKEA	
C(/C=C\c1ccccc1)=Nc1ccc2c(c1)Cc1ccccc1-2	254350311	KNNZYQMTSPFAGR-LQSQFJFCSA-N	295.385	5.674	30	50	CKEA	
Cc1ccsc1/C=C/C(=O)c1ccc2ccccc2c1	5712288	UKAFATNJNHMGKU-CMDGGOBGSA-N	278.376	5.106	30	50	CKEA	
CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	2149546	CSQPODPWWMOTIY-UHFFFAOYSA-N	291.438	6.128	30	50	CKEA	in-vitro
CCCCCCCCCC[C@@H](CCCCCC)C(=O)O	100301574	ZIWFVPGLYAWIAV-QGZVFWFLSA-N	284.484	6.188	30	50	CKEA	
CCCCCCCCCC[C@@H]1COc2cscc2O1	136354130	VTCXNUFHLUPLOT-CQSZACIVSA-N	282.449	5.419	30	50	CKEA	
C(=Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1	255004082	MZLBNAQKLUROAC-UHFFFAOYSA-N	269.347	5.008	30	50	CKEA	
C#C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	1763029	MULUCORRSAVKOA-AQNXPRMDSA-N	294.523	5.810	30	50	CKEA	biogenic
CC1(C)CCC[C@]2(C)C/C(=C/c3ccccc3)C(=O)C[C@@H]12	230509361	LIUVFOKCJJCHTI-DBSCDJSESA-N	282.427	5.266	30	50	CKEA	
C(=Nc1ccccc1)c1ccc(C=Nc2ccccc2)cc1	254331321	XYMUFEVKENAHFB-UHFFFAOYSA-N	284.362	5.188	30	50	CKEA	
CCCCCCCCCCCCCCCCCN	60138585	KAJZYANLDWUIES-UHFFFAOYSA-N	255.490	5.817	30	50	CKEA	in-vitro
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1C(C)C	4819220	SFDVPKJAFNBZOU-FYWRMAATSA-N	279.383	5.009	30	50	CKEA	
Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1	100033263	VENOCYFXAFJXGK-QGMBQPNBSA-N	294.181	5.066	30	50	CKEA	
CC(C)(C)C#C[C@]12CCCCCCCCCC[C@@H]1O2	3106319	WLIDUICVOHWQLD-FUHWJXTLSA-N	262.437	5.088	30	50	CKEA	
Cc1ccc(C)c(/N=C/C=N/c2cc(C)ccc2C)c1	3091606	SEFKBDUCJCLPSS-LQGKIZFRSA-N	264.372	5.025	30	50	CKEA	
CCCCCCCCCCCCNc1ccccc1	1594802	LQKYCMRSWKQVBQ-UHFFFAOYSA-N	261.453	6.019	30	50	CKEA	in-vitro
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	12447533	NWGJYNXIZXDHRB-VQHVLOKHSA-N	291.177	5.198	30	50	CKEA	biogenic,in-vitro
C(=N/[C@@H](Cc1ccccc1)c1ccccc1)\c1ccccc1	3091628	WAQPARVQLMVFPO-LXDMNWQESA-N	285.390	5.090	30	50	CKEA	
Cc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2170895	FYJRWAJWJSTKBE-HZHRSRAPSA-N	295.385	6.052	30	50	CKEA	
CCCCCCCCCCCCCC(=O)c1ccccc1	82062661	LXUIUVLDNRQBQJ-UHFFFAOYSA-N	288.475	6.570	30	50	CKEA	
CCCCCCCCCCCC[C@H](CCC)C(=O)O	101174614	DSOCLLZEJDPHNQ-INIZCTEOSA-N	270.457	5.798	30	50	CKEA	
CCCCCCCCCCCC(=O)Nc1ccccc1O	100733715	JVPXWUMYBAHBQD-UHFFFAOYSA-N	291.435	5.252	30	50	CKEA	
CCCCCCCCCCCCCCCCCCCCC	62233929	FNAZRRHPUDJQCJ-UHFFFAOYSA-N	296.583	8.438	30	50	CKEA	biogenic,in-vitro
Clc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1	5377470	VSVUQCZOSQEIIK-XDHOZWIPSA-N	296.757	5.046	30	50	CKEA	
C=CCCNc1ccccc1NC12CC3CC(CC(C3)C1)C2	170637190	OJQQMGZDZIDBQP-UHFFFAOYSA-N	296.458	5.055	30	50	CKEA	
CCCCCCCCCCCCCCCC[N+](C)(C)CC	8214605	VCAVAURZPNANDQ-UHFFFAOYSA-N	298.579	6.564	30	50	CKEA	in-man
C/C(=C/C(=O)CC(C)(C)c1ccccc1)c1cccs1	5479860	OXNWDHGRURWTFP-OWBHPGMISA-N	284.424	5.088	30	50	CKEA	
CCCCCCCCCC[C@H](CCCCCC)C(=O)O	100301577	ZIWFVPGLYAWIAV-KRWDZBQOSA-N	284.484	6.188	30	50	CKEA	
CCCCCCCC/C=C/CCCCCCCCN	8214537	QGLWBTPVKHMVHM-MDZDMXLPSA-N	267.501	5.983	30	50	CKEA	in-man
CCCCCCCCCCCCCCCCC(C)=O	86050996	PJLJQAWUAPNCJC-UHFFFAOYSA-N	268.485	6.447	30	50	CKEA	
CC1(C)OB(/C2=C/CCCCCCCCCC2)OC1(C)C	169983666	CNSWZOSRAMYLNC-JQIJEIRASA-N	292.272	5.459	30	50	CKEA	
CCCCCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1	267327452	LQNATOSZMJPGNE-QAQDUYKDSA-N	274.448	6.027	30	50	CKEA	
CCCCCCCCCCCCOc1ccccn1	1621019	PQKOSPVOQVXHCT-UHFFFAOYSA-N	263.425	5.381	30	50	CKEA	
Cc1ccc(/N=C/c2ccccc2Cl)cc1Cl	2161755	USULETJQKUXMPN-RQZCQDPDSA-N	264.155	5.052	30	50	CKEA	
Oc1ccccc1/N=C/c1c2ccccc2cc2ccccc12	100041604	CVNZFHFJMKVNPP-HYARGMPZSA-N	297.357	5.449	30	50	CKEA	
CCCCCCCCCCCCN(C)c1ccc(N)cc1	101016648	GEFYEMBZNPMICO-UHFFFAOYSA-N	290.495	5.626	30	50	CKEA	
CCCCCC/C=C/CCCCCCCC(=O)O	14881154	SECPZKHBENQXJG-BQYQJAHWSA-N	254.414	5.328	30	50	CKEA	endogenous,in-man
CCCCCCCCCCCCCc1cccc[n+]1[O-]	101173284	YHVMVRUQMJVYQR-UHFFFAOYSA-N	277.452	5.174	30	50	CKEA	
CCCCCCCCCCCCCCOc1ccccc1	101022838	DOUTUROPSYUGRA-UHFFFAOYSA-N	290.491	6.767	30	50	CKEA	
C=C[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	12153098	KEVYVLWNCKMXJX-ZCNNSNEGSA-N	296.539	6.363	30	50	CKEA	biogenic
CCCCCCCCCCC/C(=N\O)c1ccccc1	100166635	XEZBCLIXGWYGFX-VHEBQXMUSA-N	275.436	5.786	30	50	CKEA	
C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3C/C(=N/O)CC[C@]3(C)[C@@H]1CC2	257346487	JUOKOKWZZXYKBQ-ZOKNPVCWSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCCCCCCCCNC(N)=O	59895070	NKOHYPZTBAEGGO-UHFFFAOYSA-N	284.488	5.136	30	50	CKEA	
CCCCCCCCCCCCCC(=O)CCC	100024520	UIDOOQRSFZDBLK-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	
CCCCCCCCCCCCCCCCC#N	85831813	ZXPWFWWSCFIFII-UHFFFAOYSA-N	251.458	6.381	30	50	CKEA	
CCCCCCCCCCCCCCCC(O)(CC)CC	101016256	GNZKOWGRPARQKD-UHFFFAOYSA-N	298.555	7.019	30	50	CKEA	
CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1	2512493	XVROSBHWACAQRL-UHFFFAOYSA-N	296.410	5.565	30	50	CKEA	in-vitro
CCCCCCCCCCCCCCC1CCCCC1	100050699	NQAVPKIJZCHUNS-UHFFFAOYSA-N	280.540	7.658	30	50	CKEA	
CCCCCCCCCCCCCc1ccncc1	97973073	BAJKMPPHSZTMOF-UHFFFAOYSA-N	261.453	5.935	30	50	CKEA	
O=C(/C=C\C=C\c1ccccc1)/C=C/C=C/c1ccccc1	1534067586	RLJALOQFYHCJKG-SGCOOPGSSA-N	286.374	5.095	30	50	CKEA	
C/C(=N\N=C\c1ccccc1)c1ccc(-c2ccccc2)cc1	4947575	JCHUASKQSUVVFH-LKNRODPVSA-N	298.389	5.197	30	50	CKEA	
CCCCCCCCc1ccc(-c2cccs2)s1	100299727	ZYEIXHZLTHTEOI-UHFFFAOYSA-N	278.486	6.380	30	50	CKEA	
C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl	253533244	LICNVQCUUJKYJN-UHFFFAOYSA-N	282.145	5.228	30	50	CKEA	
CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	2545312	ZGOWXOZNUNZPAV-UHFFFAOYSA-N	277.411	5.738	30	50	CKEA	in-vitro
SCCCCCCCCCCCCCCCCS	39320761	JSRUFBZERGYUAT-UHFFFAOYSA-N	290.582	6.307	30	50	CKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccco1	4076150	SCZANYCJJCTDNX-VQHVLOKHSA-N	298.725	5.089	30	50	CKEA	
CCCCCCCCCCCCCCCC(C)=O	77293245	TVTCXPXLRKTHAU-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	endogenous,in-man
CCCCCCCc1c[nH]cc1C(=O)CCCCCC	2519465	UDWGXBXCLHHIRY-UHFFFAOYSA-N	277.452	5.681	30	50	CKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CCC2=NO	257356003	FCNZEKSRXMBWPR-OMWFQVSUSA-N	287.447	5.025	30	50	CKEA	
CCCCCCCCCCCCCC[N+](C)(C)[O-]	60213431	ONHFWHCMZAJCFB-UHFFFAOYSA-N	257.462	5.262	30	50	CKEA	
Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1C	61199	VDJZSQJJVMQYGP-QGMBQPNBSA-N	294.181	5.066	30	50	CKEA	
CCCCCCCCC(C)(O)CCCCCCCC	101450298	QDTFUZUXUNQSMZ-UHFFFAOYSA-N	270.501	6.239	30	50	CKEA	
C(=N/c1ccccc1)\c1ccc(-c2ccccc2)cc1	17721843	CDRDKPKYMRVXSY-HMMYKYKNSA-N	257.336	5.104	30	50	CKEA	
Clc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1	2161866	LUEKZSHAWOLORM-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
C=C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1	254762637	ILBLGWAWNQYOHW-SFUSBHMVSA-N	272.476	5.975	30	50	CKEA	
CCCCCCCC(=O)Oc1ccc2ccccc2c1	1690168	CXVZBUOSDMLXNK-UHFFFAOYSA-N	270.372	5.106	30	50	CKEA	in-vitro
CCCCCCCCN[C@H](CCCC)c1ccco1	103010923	FSZNVQDWSXJMAG-MRXNPFEDSA-N	265.441	5.461	30	50	CKEA	
C(=N/c1cccc2ccccc12)\Nc1cccc2ccccc12	1662400	LOPILOGRAHEWJO-UHFFFAOYSA-N	296.373	5.765	30	50	CKEA	in-vitro
CCCCCCCCCCCCOc1ccc(O)cc1	3130442	FHXJDKPJCDJBEM-UHFFFAOYSA-N	278.436	5.692	30	50	CKEA	in-vitro
C[C@H](/N=C1\C(C)(C)[C@H]2CC[C@@]1(C)C2)c1ccccc1	215966726	IPNDBEDTWQWOSS-UOKSXCTDSA-N	255.405	5.035	30	50	CKEA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\O	2084292154	XPZHAZFQUFNMAU-AUAWPBQRSA-N	289.463	5.249	30	50	CKEA	
CCCCCCCCCC(=O)Nc1cc(C)ccc1OC	3080973	XQSXYCLIRXETGM-UHFFFAOYSA-N	291.435	5.083	30	50	CKEA	
C=CCCCCCCCCCCCCCCCC	59696736	CCCMONHAUSKTEQ-UHFFFAOYSA-N	252.486	7.044	30	50	CKEA	biogenic,in-vitro
C#Cc1ccccc1-c1ccccc1/C=C\c1ccccc1	71787040	ZUHZKOUAAXMDRZ-MSUUIHNZSA-N	280.370	5.505	30	50	CKEA	
CCCCCCCCOc1ccc(Br)cc1	2168704	UVBFFPZGOOKWNR-UHFFFAOYSA-N	285.225	5.188	30	50	CKEA	in-vitro
Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1Cl	2171371	PCXUPZFXZMDHNR-QGMBQPNBSA-N	298.600	5.706	30	50	CKEA	
N#C[C@H]1CCCCCc2ccc(cc2)CCCCCCC1=O	45027987	BPFDTWJYMKUJID-LJQANCHMSA-N	297.442	5.005	30	50	CKEA	
CCCCCCCCCCCCCN1C[C@H](C)O[C@@H](C)C1	56871336	YTOPFCCWCSOHFV-OALUTQOASA-N	297.527	5.407	30	50	CKEA	endogenous,in-man
C=C1C[C@H](C[C@H](C)CCC=C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]12	245377617	NNOLCPLJEUHKPQ-OMZCVMJRSA-N	290.491	5.909	30	50	CKEA	biogenic
C=C[C@@H](C#N)CC[C@H](/C=C/Sc1ccccc1)C(C)C	43763012	WLOSAMQRIMSBLR-JGJWRRPTSA-N	285.456	5.671	30	50	CKEA	
C=CC[C@H](CC/C=C/c1ccccc1)OCc1ccccc1	43763479	KQGWIFYNJHGMKJ-ZGQNHIEXSA-N	292.422	5.642	30	50	CKEA	
N#C[C@@H]1CCCCCc2ccc(cc2)CCCCCCC1=O	45027986	BPFDTWJYMKUJID-IBGZPJMESA-N	297.442	5.005	30	50	CKEA	
Cc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1	4252628	MYILNVXHHYPGRV-MDWZMJQESA-N	264.368	5.015	30	50	CKEA	
C=C1C[C@H](C[C@H](C)CCC=C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]12	230554282	NNOLCPLJEUHKPQ-XIHRTOKZSA-N	290.491	5.909	30	50	CKEA	biogenic
Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	2167484	KGBAXAMKIKJYJV-RCCKNPSSSA-N	287.362	5.538	30	50	CKEA	
C=C[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	12153099	KEVYVLWNCKMXJX-AABGKKOBSA-N	296.539	6.363	30	50	CKEA	biogenic
CCCCCCCCC(=O)CCCCCCCC	85831823	WTJKUFMLQFLJOT-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	in-vitro
CCCCCCCCCC(=O)OC[C@@H](CC)CCCC	111473638	XEYIWOWYMLEPSD-KRWDZBQOSA-N	284.484	5.887	30	50	CKEA	
CCCCCC/C=C/C#CCCCCCCCC(=O)O	1556943	VENIIVIRETXKSV-BQYQJAHWSA-N	278.436	5.332	30	50	CKEA	
CCCCC[C@H]1CC[C@H](c2cc(F)c(C#N)c(F)c2)CC1	2088617605	SZUFUEFVARIJMT-HDJSIYSDSA-N	291.385	5.691	30	50	CKEA	
Cc1ccc(Cl)cc1N=Cc1c(O)ccc2ccccc12	257357583	OYTGFKFIGVCBML-UHFFFAOYSA-N	295.769	5.258	30	50	CKEA	
Clc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	583350	JKNNTFOQVFDRKC-CAOOACKPSA-N	284.573	5.397	30	50	CKEA	
Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1C	100145895	ZOEKUYMUAYDLHQ-QGMBQPNBSA-N	294.181	5.066	30	50	CKEA	
CCCCCCCCCCC(=O)CCCCCC	100301504	NFRKSAMCQGIGRC-UHFFFAOYSA-N	254.458	6.057	30	50	CKEA	
CCCCCCCCOc1nc2ccccc2s1	100700909	CZXIQKABMLWYLC-UHFFFAOYSA-N	263.406	5.036	30	50	CKEA