smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc2c(c1)N[C@@H](c1ccco1)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1216231	UBBKQWUXEJPMOT-XDHUDOTRSA-N	370.452	5.568	30	50	FKEA	
N#C[C@@H](c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	1385488	PRVJSXWJRABXHX-JTQLQIEISA-N	365.569	5.716	30	50	FKEA	
C#Cc1cccc(COC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)c1	1875352771	DIEPQQCXSRZNGJ-UHFFFAOYSA-N	362.812	5.051	30	50	FKEA	
OC(/C=C/C=C/C(O)=Nc1ccc(F)cc1F)=Nc1ccc(F)cc1F	328591324	ARVZLPBZLBFJAV-ZPUQHVIOSA-N	364.298	5.232	30	50	FKEA	
OC(=Nc1ncc(C2CCCCC2)s1)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(F)(F)F	329811162	RGOQZRVLNLGCJN-OXHZDVMGSA-N	374.428	5.135	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C=C(Cl)Cl	1232463	TWUCFMSOLVRUQO-UHFFFAOYSA-N	369.288	5.238	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Nc1cc(OC)ccc1OC	8452329	VZAQRKAXDHWBQD-UHFFFAOYSA-N	363.542	6.343	30	50	FKEA	
C(=N/c1nc(-c2ccccc2)c2c(-c3ccccc3)ccnn12)\c1ccccc1	226075448	UNIOGFMVSUZLGM-NLRVBDNBSA-N	374.447	5.814	30	50	FKEA	
C[C@@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349698	QJKBUSGUNXZSRG-VYFTYWLNSA-N	358.566	5.543	30	50	FKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)CCC(=O)O	79383655	FDDHGUHZIGVYLK-UHFFFAOYSA-N	362.576	5.357	30	50	FKEA	
Cc1ccccc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	1173639	ZGIMETWAQUEUFO-DEOSSOPVSA-N	368.480	5.853	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2cc(F)c(Cl)cc2Cl)cc1OC	4252541	VQVAMBCFTJTKCL-HWKANZROSA-N	355.192	5.046	30	50	FKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1	4700983	SMCSEQLZYBVMTH-SSZFMOIBSA-N	368.411	5.575	30	50	FKEA	
COc1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1O	1087095	RLCIYQFYLCKPAA-YDZHTSKRSA-N	374.465	5.737	30	50	FKEA	
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(Cl)cccc1Cl	2346259	CBUXLGKHMDBFMY-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
CCCC[P+](CCCC)(CCCC)CCCOc1ccccc1C=O	4529773	NOOKPRLSYNUDKL-UHFFFAOYSA-N	365.518	6.686	30	50	FKEA	
C=CCN1C(=O)/C(=C/c2c(OCCC)ccc3ccccc23)SC1=S	15016519	JEWHJGQVUUEBKR-AQTBWJFISA-N	369.511	5.016	30	50	FKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1nc2ccccc2[nH]1	22014415	MPARKDDDPHLNKR-UHFFFAOYSA-N	366.261	5.289	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	25691097	PERNZPOPTPPPJZ-JLHYYAGUSA-N	350.502	6.192	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)O	59727456	XOAIXMQPJQVGRV-LJQANCHMSA-N	353.547	5.543	30	50	FKEA	in-vitro
CCCCCCCCCCCCC[C@H]1OC(=O)/C1=C\CCCCC(N)=O	219812043	RJBBAPPWVJEOMC-XWMMGPHDSA-N	365.558	5.585	30	50	FKEA	in-vitro
O=C(/C=C/c1ccc(C(F)(F)F)cc1)/C=C/c1ccc(C(F)(F)F)cc1	2546119	OIUBVYQZMUKRRF-YDWXAUTNSA-N	370.292	6.020	30	50	FKEA	
COc1ccc(C(=O)/C(=C/c2cccs2)c2nc3ccccc3o2)cc1	4834146	BZRGUVVMLMBISZ-LGMDPLHJSA-N	361.422	5.321	30	50	FKEA	
CC(C)c1nc(C(=O)/C=C/c2ccccc2OCc2cccnc2)cs1	170598566	JRBKZXDMLGOYQB-MDZDMXLPSA-N	364.470	5.137	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1cccs1	885446	HLKVWOSDISGZTF-OAQYLSRUSA-N	360.482	5.606	30	50	FKEA	
C(=N/Nc1ccc2ccccc2n1)\c1cccc(OCc2ccccc2)c1	4982078	MHJRCYJZHVMZMS-LFVJCYFKSA-N	353.425	5.260	30	50	FKEA	
CCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	103011341	SMNZOWVTUJGGRR-UHFFFAOYSA-N	362.554	6.505	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc(Cl)cc1	718215	SSZCUBGNMHKNDH-OAQYLSRUSA-N	374.871	5.761	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(F)cc1	896469	DWTICQNCUUUUNC-QFIPXVFZSA-N	371.455	6.180	30	50	FKEA	biogenic
COc1ccccc1/C=C(/C(=O)c1ccccc1)c1nc2ccccc2o1	4803250	FUPIKQFSQFUDLJ-SDXDJHTJSA-N	355.393	5.260	30	50	FKEA	
O=C(/C=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccc2ccccc2c1	5280549	WYCHIMMNWFTCMX-NTEUORMPSA-N	368.388	5.548	30	50	FKEA	
CCCCCCCCCCCCc1ccc(S(=O)(=O)N=[N+]=[N-])cc1	100035337	DYEGEQTYEIHCSO-UHFFFAOYSA-N	351.516	6.149	30	50	FKEA	in-vitro
CCCCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OC)cc3)cc2)CC1	255190412	XCMYRYNJLWEIGL-SAIGFBBZSA-N	360.541	6.949	30	50	FKEA	
C/C(=N\OC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)C(C)(C)C	4902038	AAHGPEITQJVZOA-YZSQISJMSA-N	374.484	6.097	30	50	FKEA	
O=C(ON=C1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl	2893309	XTAVPNWGGROHCQ-UHFFFAOYSA-N	368.219	5.583	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1	4309339	BWMUERBRGPRRMG-QHCPKHFHSA-N	357.453	6.051	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCO	95776837	WGTDLPBPQKAPMN-MDZDMXLPSA-N	350.591	5.730	30	50	FKEA	
N#CCCCn1cc(C(=O)N(CC2CCCCC2)C2CC2)c2ccccc21	468913743	JPJNQYIATHVIQZ-UHFFFAOYSA-N	363.505	5.130	30	50	FKEA	
CCCCN(/N=C/c1ccc2c(c1)c1ccccc1n2CC)c1ccccc1	44075931	WUJYNCPGAXBZMF-LGUFXXKBSA-N	369.512	6.455	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2cccs2)C[C@@H]1c1ccccc1	169805593	XTTDFNLOXUIMCI-HJCTWCACSA-N	370.229	5.659	30	50	FKEA	
O=C1/C(=C\c2cccnc2)C[C@H](c2ccccc2)C/C1=C\c1cccnc1	253415759	WAXHMGHMFJEPRG-AHLQDQMVSA-N	352.437	5.090	30	50	FKEA	
Clc1ccc(Cl)c(/N=C/c2c3ccccc3cc3ccccc23)c1	2171114	WRNODUWKJHBIFO-ZMOGYAJESA-N	350.248	7.050	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccccc1N2	4663400	WLYZSUPHGVOHBJ-IBGZPJMESA-N	369.262	5.035	30	50	FKEA	
CC1(C)OB(c2cccc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C	201151106	YWLGYAZJWNLVKB-UHFFFAOYSA-N	369.273	5.083	30	50	FKEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1	12194028	SQIGEQVJTBFPMK-YLJYHZDGSA-N	372.468	5.154	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccccc1	4159631	ZLYBAHXMYKUAPI-ZRDIBKRKSA-N	353.215	5.605	30	50	FKEA	
CO/C(=C\c1ccccc1OCc1ccccc1)C(=O)c1ccc(OC)cc1	252509903	YXWIPITUGUQEKU-KQWNVCNZSA-N	374.436	5.144	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	18107193	CDXSQFDGKAZEGS-UQBPGWFLSA-N	366.464	5.666	30	50	FKEA	
Cc1cc(Nc2cccc(C(F)(F)F)c2)n2c(nc3ccccc32)c1C#N	1190082	ZCJZCEGEDVIXLA-UHFFFAOYSA-N	366.346	5.430	30	50	FKEA	
CCCCCCCc1ccc(-c2ccc(OCCCCCC)c(F)c2)nc1	100537810	AIEWFRWSOCLSPL-UHFFFAOYSA-N	371.540	7.360	30	50	FKEA	
C=CCc1ccc(Oc2nc(C)nc3sc4c(c23)CCC4)c(OC)c1	628416	LLSDURGVSPYUES-UHFFFAOYSA-N	352.459	5.018	30	50	FKEA	
Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	891942	FPTXUWPTGSRMDQ-UHFFFAOYSA-N	370.514	5.457	30	50	FKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc2ccccc2c1	5949287	ADXSMUQTZVTFFF-SSDVNMTOSA-N	359.307	5.213	30	50	FKEA	
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCC	101012076	NBGVJZWJNVBZRX-UHFFFAOYSA-O	353.615	5.456	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccs1	1122237	YIAHGNCCIJAMMU-QFIPXVFZSA-N	359.494	6.102	30	50	FKEA	
CC(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O	1764157	ILEVUAQYAJZPCR-UHFFFAOYSA-N	362.469	5.450	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2	18115929	LCKRXPPKZWPQFH-HXOBKFHXSA-N	372.493	5.728	30	50	FKEA	
Cc1ccc(N2CCCCC2)c(/C=N/c2ccccc2N2CCCCC2)c1	4773247	LLFQWCNGFNXTOS-NCELDCMTSA-N	361.533	5.726	30	50	FKEA	
Fc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F	6827669	ZOUZMRQINDFFOK-UHFFFAOYSA-N	366.179	5.229	30	50	FKEA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1	253497579	MZWRIOUCMXPLKV-NTQGCYDRSA-N	356.506	5.006	30	50	FKEA	biogenic
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2[C@H]1CC=CCC1	1174657	SYWQMVMLEWSURB-NPMXOYFQSA-N	358.485	5.528	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@H]2C1	90760272	GBSGMSKNTLPLQF-ILNRORGJSA-N	356.506	5.006	30	50	FKEA	
C[C@@H]1CCC(=O)[C@H](Sc2nc(C3CC3)cc(-c3cccs3)c2C#N)C1	1184549	TZGSWVGQBJEWSI-CWTRNNRKSA-N	368.527	5.409	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(ccc3ccccc13)N2	3906314	IEDFXBBCSKRGFM-NRFANRHFSA-N	359.856	6.058	30	50	FKEA	
C=CCSC1=N/C(=C\c2c(OCCC)ccc3ccccc23)C(=O)S1	3003846	YIMBWYHVJFLZQH-LGMDPLHJSA-N	369.511	5.518	30	50	FKEA	
Cc1sc(NC(=O)c2csc(C)c2-c2ccccc2)c(C#N)c1C	4805472	CVSUZXCPBUYXSA-UHFFFAOYSA-N	352.484	5.526	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccc(F)cc1	2491604	GDLZQVRNCWCGGR-HSZRJFAPSA-N	372.443	5.683	30	50	FKEA	
Cc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2cccs2)cc1	4279030	XQINLUDTXJVLMQ-ZHACJKMWSA-N	362.450	5.480	30	50	FKEA	
N#Cc1nc(-c2ccccc2)oc1N(Cc1ccco1)Cc1cccs1	170623734	DOQDWSBEVJSGJZ-UHFFFAOYSA-N	361.426	5.075	30	50	FKEA	
Fc1ccc(CCc2ccc(F)c(C(F)(F)F)c2)cc1C(F)(F)F	252484268	FTHPVHXTZMBDON-UHFFFAOYSA-N	354.240	5.788	30	50	FKEA	
CCN1C(=CC=C2C=C(C=Nc3ccccc3)CCC2)Sc2ccccc21	1875271875	GSCCVWBQOANEOF-UHFFFAOYSA-N	372.537	6.899	30	50	FKEA	
O=C(/C=C/c1ccccc1)Oc1ccc(C(=O)/C=C/c2cccs2)cc1	4114073	ITIURZJEOLWFKV-RIJNBSGKSA-N	360.434	5.263	30	50	FKEA	
COc1cc(C)ccc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1O	66055069	DYJRUULHFSTCQA-JLHYYAGUSA-N	374.436	5.184	30	50	FKEA	
CCCCCCCCCC[C@H](CCCCCCCC)Cc1ccsc1	116171833	CRKVMRJSMBQYRV-QHCPKHFHSA-N	364.683	9.188	30	50	FKEA	
C=CCc1cccc(C(C)C)c1NC(=O)COc1ccc(C(=O)CC)cc1	170608950	HOAXJZOBRKAMJZ-UHFFFAOYSA-N	365.473	5.149	30	50	FKEA	
CCCCCCCCC[C@@H](CCCCCCCC(=O)OC)SC(C)=O	100813504	JFGZYGPZTAJMMX-FQEVSTJZSA-N	372.615	6.679	30	50	FKEA	
CCCCCCCCCCCC[S@](=O)[C@H]1CCCC[C@H]1OC(C)=O	245238553	UIXJKRQTHMCKBN-NMMYMHLASA-N	358.588	5.530	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccncc1	855170	PVGDHAQWLBCSKT-HSZRJFAPSA-N	354.453	5.544	30	50	FKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](C)C3)cc1	754912	VJYBRNRVYBLAKD-SGANQWHYSA-N	369.464	5.768	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2	4075270	AMXSIBYJARBMKM-FQEVSTJZSA-N	352.503	5.587	30	50	FKEA	
C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1	4989843	PMOIZXKCMLMOQN-IMRQLAEWSA-N	364.452	5.647	30	50	FKEA	
CCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817795	XBQHAKXEAHVCNH-UHFFFAOYSA-N	372.628	5.517	30	50	FKEA	
COc1nc(-c2ccc3ccccc3c2)cc(-c2cccc(Cl)c2)c1C#N	2546817	ZZZVJZPMDVLJEK-UHFFFAOYSA-N	370.839	6.102	30	50	FKEA	
CC1(C#N)CCN(Cc2cccc(OCc3c(F)cccc3Cl)c2)CC1	826679679	PAEOONBVTRKXSV-UHFFFAOYSA-N	372.871	5.184	30	50	FKEA	
COc1nc(-c2ccc3ccccc3c2)cc(-c2ccc(Cl)cc2)c1C#N	2546815	KSSFCEHHBUXMJJ-UHFFFAOYSA-N	370.839	6.102	30	50	FKEA	
S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1cccc2ccccc12	6864933	YAOSGBWKKVWMDE-CIAFOILYSA-N	364.861	5.296	30	50	FKEA	
C=CCCCCCCCCC[C@@](C)(O)[C@](C)(O)CCCCCCC=C	38275871	WEXLASWXKYTSLT-DHIUTWEWSA-N	352.603	6.712	30	50	FKEA	
CCCCCCCCCCCCC[C@@H]1OC(=O)/C1=C\CCCCC(N)=O	219812103	RJBBAPPWVJEOMC-IZBXUMLASA-N	365.558	5.585	30	50	FKEA	in-vitro
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1Cl	1099684	WLCNSHKFNIDCBA-UHFFFAOYSA-N	364.857	5.615	30	50	FKEA	
C=CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	2165204	YTPKEXOPKHQCEJ-ATVHPVEESA-N	371.845	5.146	30	50	FKEA	
CCCOc1ccc2ccccc2c1/C=C1\N=C(SCCC)SC1=O	2823415	FVQNBBKOMSAFKF-LGMDPLHJSA-N	371.527	5.742	30	50	FKEA	
CC1(C)CC(=O)C(c2cc(-c3ccccc3)[nH]c2-c2ccccc2)=C(N)C1	3909225	SESKRBHWCWJNPL-UHFFFAOYSA-N	356.469	5.408	30	50	FKEA	
Clc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1Cl	2162234	AHHUSMSITDEKEM-ZMOGYAJESA-N	350.248	7.050	30	50	FKEA	
C(=N/c1ccc2nc(SCc3ccccc3)sc2c1)\c1ccccc1	3106415	NEHZRQRVKPCFDG-HYARGMPZSA-N	360.507	6.339	30	50	FKEA	
C#CC(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	4530451	IOHJWVGYUMTXMQ-UHFFFAOYSA-N	360.456	5.890	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2ccccc2o1	4889239	LJMMJMYTSQXUOB-PKNBQFBNSA-N	359.337	5.497	30	50	FKEA	
C=CCN[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	5283096	SEXPCDFDVUWLCH-UHFFFAOYSA-N	363.484	5.705	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	18107048	KUWZVOVLTONVDL-QMHKHESXSA-N	356.425	5.259	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4118301	ADSBSBRQOQHMHV-JYFOCSDGSA-N	368.432	5.510	30	50	FKEA	
CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cccc3cccc(c13)N2	5034565	AUNBJSSHPOVQPI-UHFFFAOYSA-N	360.501	5.901	30	50	FKEA	
N#Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)s1	1875263117	QMRPLRJZXWPNDO-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
N#Cc1csc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1	1875264459	UOMUYUBQYIITTN-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
C=CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S	973986	GJZUJTUDQIZSIT-UYRXBGFRSA-N	361.491	5.380	30	50	FKEA	
CNc1nc(SCc2ccccc2Cl)nc(-c2ccccc2)c1C#N	1383232	LWLXCWKBERWOAG-UHFFFAOYSA-N	366.877	5.003	30	50	FKEA	
CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1	2510359	FKZXVOQEYXOXAD-PECGGXDUSA-N	351.446	5.048	30	50	FKEA	
COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2OB(F)F)cc1	169806187	BTLPFJPEEFLAKT-JYRVWZFOSA-N	352.145	5.047	30	50	FKEA	
O=C(/C(=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1)c1ccccc1	4819110	UQMNPARTHRQTER-JXAWBTAJSA-N	370.364	5.160	30	50	FKEA	
CCCCCCCNc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1	952995717	WJERRUOGLWEBPY-UHFFFAOYSA-N	354.450	5.019	30	50	FKEA	
N#Cc1sccc1C(=O)Nc1cccc(Oc2ccnc3ccccc23)c1	1875342804	HUJNWZDPDJTBQG-UHFFFAOYSA-N	371.421	5.213	30	50	FKEA	
C/C(=N\N=c1/sc2ccccc2n1C)c1ccc(-c2ccccc2)cc1	4819108	VHIKYLQXVQTIKW-NGAXQJCKSA-N	357.482	5.232	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCC(=O)O	6920379	XEZVDURJDFGERA-UHFFFAOYSA-N	354.619	8.283	30	50	FKEA	endogenous,in-man
Cc1ccc(C)c(N/C(S)=N\CCSc2ccc(Cl)cc2)c1	8684786	ZGWXCNXAALTBRS-UHFFFAOYSA-N	350.940	5.447	30	50	FKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)cc1	6783357	DEPYWSQGTTXFCD-UHFFFAOYSA-N	368.484	6.062	30	50	FKEA	
CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(N)c1	100815864	YJEAWHPBZBWNSC-UHFFFAOYSA-N	374.978	5.121	30	50	FKEA	
C=CCn1c(SCc2ccccc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1	1116774	QNYMUWDQEXDCOP-UHFFFAOYSA-N	374.513	5.522	30	50	FKEA	
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1Cl	2227323	NIPYAWVTOKJZMD-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
CCCCCCCC(=O)Oc1c[nH]c2cc(Cl)c(Br)cc12	2569711	HODNRFUPDHGKHG-UHFFFAOYSA-N	372.690	5.850	30	50	FKEA	in-vitro
Brc1ccc(C=Nc2ccc(N=Nc3ccccc3)cc2)cc1	254523875	PIVATZDYQKKODX-UHFFFAOYSA-N	364.246	6.615	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(F)cc1)Nc1ccc3ccccc3c12	1157966	CSHZGKLGCKVZRL-XMMPIXPASA-N	371.455	6.288	30	50	FKEA	
C=CCc1ccc(OCCCOc2cccc(C(F)(F)F)c2)c(OC)c1	2985773	KBFCVKKNRBQGTN-UHFFFAOYSA-N	366.379	5.290	30	50	FKEA	
CCCCCCCCCCCCC#CC#CCCCCCCCCCO	100026032	XHKKFKTVKSZQKA-UHFFFAOYSA-N	360.626	7.417	30	50	FKEA	in-vitro
Cc1ccc(Cn2c(N)c(C#N)c(-c3ccccc3)c2-c2ccccc2)cc1	1056947	ZCZGDPLJLGGGNK-UHFFFAOYSA-N	363.464	5.633	30	50	FKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1Cl	100815827	JKCRGVNAYIKKQS-UHFFFAOYSA-N	368.974	6.074	30	50	FKEA	
O=C1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1	2422602	AMDISVLTHOSRQJ-IBGZPJMESA-N	368.795	5.556	30	50	FKEA	
CC1C/C(=C\c2cccc(Cl)c2)C(=O)/C(=C/c2cccc(Cl)c2)C1	3895097	ZYMPYDVQUSWDSC-ODPUSEOTSA-N	357.280	6.459	30	50	FKEA	
CC(C)c1ccc(/C=C/C(=O)c2cc([C@@H](C)C(=O)O)cc(Cl)c2O)cc1	4528972	ZMIVTBLKKICUSC-YSKGHYERSA-N	372.848	5.253	30	50	FKEA	
O=C(O/N=C1/CCSc2ccccc21)c1ccc(Cl)c(Cl)c1	5044479	BIKGPXKICHNTFW-RGEXLXHISA-N	352.242	5.050	30	50	FKEA	
CC(C)(C)OC(O)=Nc1ccccc1N=C(O)[C@H]1CCc2cccc(O)c21	328590339	RHRZHXPLSUDWQQ-AWEZNQCLSA-N	368.433	5.071	30	50	FKEA	
C=CCc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1O	4597177	LVFLLJFXYIDHAT-QFIPXVFZSA-N	374.484	5.343	30	50	FKEA	
CCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	5073535	SBEISHOISLQGKX-YRNVUSSQSA-N	362.256	5.628	30	50	FKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3)C[C@@H]12	20607784	NNZFUMSSDBUFQN-MWKAAFGWSA-N	372.508	5.814	30	50	FKEA	
COc1ccc(C(=O)C[C@H](c2ccccc2)[C@@H](C#N)c2ccccc2)cc1	1666624	ICPIEEOWUSSCGW-PKTZIBPZSA-N	355.437	5.359	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)O	28537963	UYZIMGIUGBXMOC-LJQANCHMSA-N	355.563	5.837	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C)CN(C)C	59666197	CXDDZWVXCNBCSA-JOCHJYFZSA-N	368.650	6.314	30	50	FKEA	
CCCCCCC[C@H](CCCC1CCCCC1)C(=O)Nc1ccccc1	100432823	PCSYKUIXTCRYQS-JOCHJYFZSA-N	357.582	7.352	30	50	FKEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)C	100690028	MXEZIUBDGAAJOA-JOCHJYFZSA-N	370.642	6.496	30	50	FKEA	
CC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O	169830097	WVCZVIOOQFWPEK-PMACEKPBSA-N	352.591	5.190	30	50	FKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=C/C=C/c2ccccc2)cc1	252429357	GWCRIJXFHJDDAE-OTDQHCBLSA-N	362.502	5.079	30	50	FKEA	
C=C1CC2(C1)CC(C(=O)Nc1cccc(-c3nc4ccccc4s3)c1)C2	1875329946	MALFSQJNJWRQOJ-UHFFFAOYSA-N	360.482	5.648	30	50	FKEA	
CCCCCCCCCCCc1c(C(=O)OCC)sc2ccsc12	100764358	CXUOLDSCOAGOFW-UHFFFAOYSA-N	366.592	7.213	30	50	FKEA	
C/C(=N/N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1	4947609	FETXCABWHUSPHQ-HFTWOUSFSA-N	374.487	6.615	30	50	FKEA	
N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1cccc(Cl)c1Cl	3128340	GPKXMELOBGYSBD-UHFFFAOYSA-N	359.187	5.858	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)c1	6174190	TWROAUFTYCOJOS-HZHRSRAPSA-N	370.481	5.465	30	50	FKEA	
CCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O	2162391	LTMDUBOQZSFWBK-UHFFFAOYSA-N	370.489	5.804	30	50	FKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1	3904652	JNDRUAJPCJOWJC-QHCPKHFHSA-N	361.489	5.119	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)Nc1ccccc1N2	4663399	WLYZSUPHGVOHBJ-LJQANCHMSA-N	369.262	5.035	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2	18116788	ACCKYZZYUGOSOR-BXKMTCNYSA-N	367.452	5.061	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)OC	85845627	KUHHQOLYDNMSJW-JOCHJYFZSA-N	370.618	6.952	30	50	FKEA	biogenic
CCCCCCCCCCCCCCCCCCN(CCO)CCO	85964504	NDLNTMNRNCENRZ-UHFFFAOYSA-N	357.623	5.535	30	50	FKEA	
CC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccccc3)c2c1-c1ccccc1	755239	YDCDMGQVGKOTQK-UHFFFAOYSA-N	365.436	5.384	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)O	60125193	RPGJJWLCCOPDAZ-NRFANRHFSA-N	356.591	6.864	30	50	FKEA	biogenic,in-vitro
C/C(=N/NC(=S)Nc1cccc(C)c1)c1ccc(-c2ccccc2)cc1	12403846	XXBNWTOZZHZZTN-ULJHMMPZSA-N	359.498	5.373	30	50	FKEA	
C=CCSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1	18157950	WSLNTXAMOSUCCH-WOJGMQOQSA-N	355.444	5.233	30	50	FKEA	
CC(C)(/C(O)=N/Cc1ccncc1C(F)(F)F)c1cccc(Cl)c1	328591272	ABDVQMUZRBQHRV-UHFFFAOYSA-N	356.775	5.188	30	50	FKEA	
CCCCc1cccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)c1	2952860	ZSXKSPUDICLQTO-UHFFFAOYSA-N	352.503	5.196	30	50	FKEA	
C=CCc1ccc(OCCCCOc2ccc(C)cc2Cl)c(OC)c1	2983760	SPHYSBFROVVECY-UHFFFAOYSA-N	360.881	5.624	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	18137042	VLACKTMVJUXYKX-HOYKHHGWSA-N	367.452	5.061	30	50	FKEA	
CCCCCCCCCCCCCC(=O)NCc1ccc(Cl)cc1	97976939	BMTKFYXXDDXYGP-UHFFFAOYSA-N	351.962	6.657	30	50	FKEA	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	256409522	CREVIXFSUWYGRJ-NMAUOMHUSA-N	370.533	5.411	30	50	FKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)c(Br)c1	4833362	FRBMEHQCLPHZQQ-PKNBQFBNSA-N	350.643	5.301	30	50	FKEA	
Cc1ccc(-c2nc(N/N=C/c3cccc(F)c3)c3ccccc3n2)cc1	4989928	DVQZHUUPHSOOIJ-ZVHZXABRSA-N	356.404	5.190	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCC	6920419	HMSWAIKSFDFLKN-UHFFFAOYSA-N	366.718	10.389	30	50	FKEA	biogenic,in-vitro
CCCCCCCCCCCCNc1oc(-c2ccccc2)nc1C#N	1857799689	UBUXACIJVOJIFK-UHFFFAOYSA-N	353.510	6.546	30	50	FKEA	
Cc1cc(C)c(/N=C/c2ccc(/C=N/c3cc(C)c(C)cc3C)cc2)cc1C	2165754	CPGDPLNDPONGJS-DPCVLPDWSA-N	368.524	7.038	30	50	FKEA	
Cc1cc(O)c(C(C)C)cc1N/C=C/C(=O)c1cc(Cl)cc(Cl)c1	2790051	YNJBGEMNXFLNOG-SNAWJCMRSA-N	364.272	5.939	30	50	FKEA	
O=[N+]([O-])c1ccccc1NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	4656649	JWQMDULSGQMWEO-YTEMWHBBSA-N	369.424	5.790	30	50	FKEA	
O=C(/C(=C/c1ccc(Br)cc1)c1ccccc1)c1ccccc1	5722791	WQNNOPQBZXKJGU-HMMYKYKNSA-N	363.254	5.873	30	50	FKEA	
CCCCCCCCCCC(=O)Nc1ccccc1C#Cc1ccccc1	2900968	DLYPWRAIZVKDEH-UHFFFAOYSA-N	361.529	6.556	30	50	FKEA	
Cn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253534492	AZOKMFUETPLROZ-XJMATXLBSA-N	366.549	5.415	30	50	FKEA	
C[C@]12C/C(=C/c3ccccc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257348028	ASJAFGMKVOVZFV-HGZNUJMMSA-N	362.557	6.682	30	50	FKEA	
Cc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1C	631173	HGMWDDXFUSMXNP-UHFFFAOYSA-N	352.441	5.208	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2C1CCCCC1	635048	XWKLNAJEARXDEW-UHFFFAOYSA-N	355.522	5.073	30	50	FKEA	
CCC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1	43761314	SYVCYQCNAIQVNP-OQKWZONESA-N	355.894	6.080	30	50	FKEA	
CCCCCCCC[C@H](CC)CNC[C@H](CC)CCCCCCCC	142934379	SESOZKJTEBLAFB-PSWAGMNNSA-N	353.679	8.130	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccs1)Nc1ccc3ccccc3c12	1158114	UULUOIVMRDGMHX-QFIPXVFZSA-N	359.494	6.211	30	50	FKEA	
CC(=C\c1ccccc1)/C=C1/S/C(=N/c2ccccc2Cl)NC1=O	5369372	LANVJNSZCVAWMR-QKIOLIMFSA-N	354.862	5.178	30	50	FKEA	
CCCCCCCCCCCCCCCCN(CCCN)CCCN	101172056	RFGPGSDSMSKVEX-UHFFFAOYSA-N	355.655	5.467	30	50	FKEA	
COc1ccccc1/C=C/C=C1\CC/C(=C\C=C\c2ccccc2OC)C1=O	25759264	HNGCGXDZCKWNOT-VJAVXNDNSA-N	372.464	5.646	30	50	FKEA	
COc1ccc(CSc2nccc(-c3ccc(Cl)cc3)c2C#N)cc1	4053730	QWSCQJNSVIVWCT-UHFFFAOYSA-N	366.873	5.575	30	50	FKEA	
CCc1cccc(C)c1NC(=O)c1ccccc1Sc1ccccc1C#N	1140818	IISWELFYTQTFNJ-UHFFFAOYSA-N	372.493	5.833	30	50	FKEA	
COc1ccccc1CCCOc1c(N=C(C)O)c2cccc(C)c2n1C	328593662	VEQYWTLJNRLCBH-UHFFFAOYSA-N	366.461	5.115	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2	672448	IJMYVYYYYRIKRS-OAQYLSRUSA-N	366.892	5.870	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2	1182311	BBGUUWAUOVWNJQ-IBGZPJMESA-N	359.256	5.579	30	50	FKEA	
Cc1ccc(-c2nc(SCc3ccccc3)nc(Cl)c2C#N)cc1	1383187	PPRBFIJIUGFMNA-UHFFFAOYSA-N	351.862	5.269	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O	59588145	QMGGUIASDZZMHS-IBGZPJMESA-N	356.547	6.264	30	50	FKEA	endogenous,in-man
CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl	8383154	OAGIOQZKOZPWKF-UHFFFAOYSA-N	362.345	7.911	30	50	FKEA	in-vitro
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1	4724990	QMIXHJSEPKYDRQ-SSZFMOIBSA-N	368.411	5.575	30	50	FKEA	
CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C	59183371	CCEYVAPCYYFRMO-UHFFFAOYSA-N	363.654	7.365	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(/C(C)=N\O)[C@@]4(C)CC[C@H]32)C1	245380134	RXZQACCASWKYSX-IENCBKIYSA-N	373.537	5.347	30	50	FKEA	biogenic,in-vitro
CC(O)=Nc1cc(-c2nc(-c3ccc(C/N=C(/C)O)s3)cs2)ccn1	328593503	BYKJQMWEPAXRKU-UHFFFAOYSA-N	372.475	5.018	30	50	FKEA	
CC[C@H]1CCC[C@H]1C(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N	2325817617	HGZIEMXQMLNXOY-FXAWDEMLSA-N	366.892	5.571	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(Cl)cc1	4119053	QLPVTKAGDWQQDY-PKNBQFBNSA-N	353.761	5.404	30	50	FKEA	
Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@@H](C#N)C2)cc1	299769387	MTNUVQOYMYZVCM-SFHVURJKSA-N	365.502	5.055	30	50	FKEA	
O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1cccs1	334163457	SSUCNEFWWUITMM-KPKJPENVSA-N	354.858	5.877	30	50	FKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2c(CC)cccc2CC)c1	951413	GQUBVLUGNMMRQS-UHFFFAOYSA-N	350.506	5.901	30	50	FKEA	
c1ccc(C(=NOC(c2ccccc2)c2ccccc2)c2ccccc2)cc1	1728802	FKGYPIJDODWNJR-UHFFFAOYSA-N	363.460	6.245	30	50	FKEA	
C=CCSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	2271742	DIINUICCGOBNMN-UHFFFAOYSA-N	358.466	5.574	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(C(C)=NO)=CC[C@H]32)C1	261361250	RXZQACCASWKYSX-DBRVNFLQSA-N	373.537	5.347	30	50	FKEA	
CC(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	861299	HAGXLDGCKPLLJR-QHCPKHFHSA-N	360.501	6.032	30	50	FKEA	
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	59301183	NEHDRDVHPTWWFG-UHFFFAOYSA-N	370.574	6.354	30	50	FKEA	endogenous,in-man
CCCCCCCCC[C@H](CCCCCCCC(=O)OC)SC(C)=O	100813502	JFGZYGPZTAJMMX-HXUWFJFHSA-N	372.615	6.679	30	50	FKEA	
CCCCCCCCCCCCSc1nnc(SCCO)s1	106866109	NPMZZDKQBLLELA-UHFFFAOYSA-N	362.630	5.636	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1sccc1C)C1=C(CC(C)(C)CC1=O)N2	1389149	RFGUYZOZWNSWSH-HXUWFJFHSA-N	366.530	5.895	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1C1(CCCC1)n1c(nc3ccccc31)N2	4741578	SIUNPJMWIWHDFJ-QGZVFWFLSA-N	369.468	5.132	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC	100015597	WFZQLUSOXHIVKL-QXMHVHEDSA-N	366.630	8.147	30	50	FKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccnc1	975454	FSKUPTNGSSWAGD-OAQYLSRUSA-N	354.453	5.435	30	50	FKEA	
Oc1ccc2ccccc2c1/C=N/Nc1c(Cl)cc(Cl)cc1Cl	4738287	LTOMTZUNJDPJOB-ZVBGSRNCSA-N	365.647	5.952	30	50	FKEA	
Cc1cc(O)c(C(C)C)cc1N/C=C/C(=O)C12CC3CC(CC(C3)C1)C2	6399751	MBKAPKRWVKBPPI-SNAWJCMRSA-N	353.506	5.535	30	50	FKEA	
CCCCCCCCCCCCSCc1ccc(O)c2ncccc12	100733969	NPVHRUDBDHMWMS-UHFFFAOYSA-N	359.579	7.095	30	50	FKEA	
CCCCCCCCCCCCCCCCc1ccc2cc(C)ccc2n1	100853416	HAYXYRZYJDDRHO-UHFFFAOYSA-N	367.621	8.567	30	50	FKEA	
CCCCCCCC[C@@H](CC)CNC[C@H](CC)CCCCCCCC	142934811	SESOZKJTEBLAFB-DNQXCXABSA-N	353.679	8.130	30	50	FKEA	
C[C@H]1[C@H]2C[C@@H](C/C2=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1(C)C	105197165	APRQKKFWPPUGIR-NAZCIHQISA-N	359.926	5.934	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1cccs1	4819802	IBXSYEJRWKTTJF-QPJJXVBHSA-N	359.790	5.466	30	50	FKEA	
O=C(ON=C1c2ccccc2-c2ccccc21)c1cc(F)c(F)cc1Cl	2873272	LSDULALRCZTVGL-UHFFFAOYSA-N	369.754	5.208	30	50	FKEA	
CCCCCCCCCCCCCCNC(=O)CSc1nccn1C	97976899	WSNWIDHHNIKJJZ-UHFFFAOYSA-N	367.603	5.330	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@H]2c1ccccc1F	5190659	CIQZTZZDJJLTFV-FQEVSTJZSA-N	370.855	5.701	30	50	FKEA	
O=[N+]([O-])c1ccc(N/N=C2\CCCCCC23CCCCC3)c([N+](=O)[O-])c1	43761477	PIKICZQLOOEFNY-LVZFUZTISA-N	360.414	5.186	30	50	FKEA	
C=CCc1ccc(OCCCCOc2ccc3ccccc3c2)c(OC)c1	2985002	DQJAAGJCAHXWLJ-UHFFFAOYSA-N	362.469	5.815	30	50	FKEA	
CCCCCCCCCCCC(CCCCCCCCCCC)=NO	101016208	RZFMDNXBQJACKD-UHFFFAOYSA-N	353.635	8.658	30	50	FKEA	
CC1(C#N)CCN(C(=O)Nc2ccc(Oc3ccccc3)c(Cl)c2)CC1	299791710	FGURHNBQNFRTKZ-UHFFFAOYSA-N	369.852	5.290	30	50	FKEA	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(Br)cc1	3084209	SKGOCUHTARZUEA-CMDGGOBGSA-N	350.643	5.219	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)c1ccc(F)cc1	4725132	YEELGZKOERHAGY-RMKNXTFCSA-N	371.751	5.543	30	50	FKEA	
C=C(Nc1ccc([N+](=O)[O-])cc1Cl)Nc1sc2c(c1C#N)CCCC2	101019128	OAPPKJJNZUAEFY-UHFFFAOYSA-N	374.853	5.055	30	50	FKEA	
Clc1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)cc1Cl	2171395	FWRHOXSZFCHOCQ-KPSZGOFPSA-N	353.463	6.704	30	50	FKEA	
CCc1c(C)sc(/N=C/c2ccccc2)c1C(=O)NC1CCCCC1	2731715	OEGDGGLKVNONCM-HYARGMPZSA-N	354.519	5.432	30	50	FKEA	
C(=N/Nc1ccc2ccccc2n1)\c1ccc(OCc2ccccc2)cc1	4982079	FCLYLGQQEDYBBI-LFVJCYFKSA-N	353.425	5.260	30	50	FKEA	
FC1(F)c2ccc(cc2)C(F)(F)C(F)(F)c2ccc(cc2)C1(F)F	100119552	KCKIWSAAWFKXMA-UHFFFAOYSA-N	352.224	5.768	30	50	FKEA	
C=CCCCCCC12C=C[C@@H]3[C@@H](C=C1)C3(CCCCCC=C)S2(=O)=O	101083479	NRIQSYHKIXTDGL-JTVPBKEVSA-N	360.563	5.537	30	50	FKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	226775060	UKLLIXHSDAHKIS-KTIXHUDHSA-N	367.448	6.002	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(C(C)(C)C)cc1	4985273	CYUMPEDXKSDUEK-LFVJCYFKSA-N	363.530	6.252	30	50	FKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccc(Br)c2)c(C#N)c1N	771848	JMTRLWDXIDHUSO-UHFFFAOYSA-N	374.241	5.109	30	50	FKEA	
O=[N+]([O-])c1ccc(SC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	1799314	NKPKJMFZEMYHNS-UHFFFAOYSA-N	373.196	5.113	30	50	FKEA	
CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	3920784	FGMAOXGOTRUOKJ-UHFFFAOYSA-N	364.614	7.146	30	50	FKEA	in-vivo
O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1cccs1)c1cccs1	4279026	FVPCYBPQPWATTJ-VOTSOKGWSA-N	374.870	5.578	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1	1857513916	MZWRIOUCMXPLKV-FHAURAPNSA-N	356.506	5.006	30	50	FKEA	biogenic
Cc1cc2c(cc1C)[n+]([C@H](C)C(=O)c1ccccc1)cn2Cc1ccccc1	4542228	VETAJDDJXVWXDV-HXUWFJFHSA-N	369.488	5.038	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	18137040	VLACKTMVJUXYKX-MHECFPHRSA-N	367.452	5.061	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccccc1CC	100970879	UVUPFCGPOGEQLL-UHFFFAOYSA-N	359.598	7.669	30	50	FKEA	
COc1ccc(-c2cs/c(=N\N=C(/C)c3c(C)cc(C)cc3C)[nH]2)cc1	35653472	RAPUQXRGRIBSBU-XQNSMLJCSA-N	365.502	5.002	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)s1	1160718	VIQGRQTVNZEGRJ-HSZRJFAPSA-N	373.521	6.519	30	50	FKEA	
N#Cc1ccc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1	3128233	TXVUVTSPZVXCOS-UHFFFAOYSA-N	356.372	5.790	30	50	FKEA	
CCCCCCCn1c(N=Cc2nc3ccccc3n2C)nc2ccccc21	252678896	HHSQEVRPGIGDQR-UHFFFAOYSA-N	373.504	5.644	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(C)=NO)CC[C@H]32)C1	253498709	DGKAJFBWCOTIQA-FUGAYHEQSA-N	373.537	5.347	30	50	FKEA	
Cc1noc(C)c1C(C)(C)/C(O)=N/[C@H]1CCCc2sc(Cl)cc21	329226803	HQLSHLRUZUCYNG-LBPRGKRZSA-N	352.887	5.318	30	50	FKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Cl)cn1	4842264	KMIVKOBBTHXZQR-UHFFFAOYSA-N	365.845	5.010	30	50	FKEA	
CCCCCC/C=C\CCCCCCCCCCCCCCCCC	64858523	RORWYUWDGGVNRJ-SQFISAMPSA-N	350.675	9.775	30	50	FKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)O	59588153	QMGGUIASDZZMHS-LJQANCHMSA-N	356.547	6.264	30	50	FKEA	endogenous,in-man
Cc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)cc1	941786	JHERFNLEIUWPFX-UHFFFAOYSA-N	352.441	5.290	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc1Cl	4089527	HTJYZYCWCWIQSQ-NTUHNPAUSA-N	354.877	6.292	30	50	FKEA	
O=C(/C=C/c1ccc(OC(=O)C2CCCCC2)cc1)c1ccc(F)cc1	4118312	NOVVHPDAPKMLMY-OVCLIPMQSA-N	352.405	5.208	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1	4889144	DFDCFMBBJNXFEY-JXMROGBWSA-N	373.235	6.158	30	50	FKEA	
COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Cl)cc3Cl)C2)cc1	1210876	JBMQAKIOVFSDIW-ZDUSSCGKSA-N	362.256	5.445	30	50	FKEA	
CCCCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	105211366	BIMIEBMZQZLFKK-YQPCBTKSSA-N	350.506	5.831	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4759566	UULGBMTZWWSLQB-IVZQSRNASA-N	373.481	5.123	30	50	FKEA	
C/C(=N/OCO/N=C(\C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4772637	AKNJOHMZQKPMLC-AYRZQKSOSA-N	351.233	5.132	30	50	FKEA	
CCCCc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1	5197707	BTQDRLOVDCAZNJ-UHFFFAOYSA-N	354.457	5.754	30	50	FKEA	
c1ccc(Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1	6116165	YBFQYBCOXWSFIV-UHFFFAOYSA-N	371.550	6.933	30	50	FKEA	
C=CCCCCC[C@]12CCCC[C@](CCCCCC=C)(CC1)S2(=O)=O	43199205	XAWGFBQYNDIUJH-SZPZYZBQSA-N	366.611	6.520	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Oc1cn(C)c2ccccc12	85482688	OOKWHTKWDDXSKE-UHFFFAOYSA-N	357.538	6.785	30	50	FKEA	
O=C(CCC1CCCC1)O[C@H](/C(O)=N/Cc1ccccc1)c1ccccc1	328592382	OBTOBGKTOSXRIN-QFIPXVFZSA-N	365.473	5.398	30	50	FKEA	
O/C(=N/C1CCC(c2nc(CC3CCCCC3)no2)CC1)C1CCCC1	329689279	GHBZYKBOHRFUGK-UHFFFAOYSA-N	359.514	5.365	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=C(C)C[C@H]32)C1	1857624605	NELMHAIFXJZDST-SQPSSPNNSA-N	370.533	5.396	30	50	FKEA	
CCCCCCCCCCC[C@@H](C)NC(=O)c1cc(Cl)ccc1OC	8383099	OVGIXJJIZDQMIO-QGZVFWFLSA-N	367.961	6.388	30	50	FKEA	
CCCCCCCCCCOc1ccc(/C(=N\O)c2ccccc2)cc1	100298589	JWEXTIVADWLCQQ-VHXPQNKSSA-N	353.506	6.433	30	50	FKEA	
COc1cccc(CO[C@H](C)C(O)=Nc2ccc3ccc(Cl)cc3n2)c1	328589317	HZHQLZISCDIKMB-CYBMUJFWSA-N	370.836	5.090	30	50	FKEA	
CC1(C)OC(=CC=Nc2ccc3ncccc3c2)C=C(c2ccccc2)O1	2049272072	DZLWXAMRMLIEHI-UHFFFAOYSA-N	356.425	5.645	30	50	FKEA	
CCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	50860490	XOMPRNKEAPCYKP-UHFFFAOYSA-N	362.521	6.002	30	50	FKEA	
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	256409527	CREVIXFSUWYGRJ-SBIILMACSA-N	370.533	5.411	30	50	FKEA	
Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)c1	655653	JMGYMTPWXNAQKQ-IFMALSPDSA-N	369.464	5.037	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	870007	UQZWWSOLJKTNRS-XMMPIXPASA-N	368.480	5.853	30	50	FKEA	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc[nH]3)C[C@H]12	253498623	XQGICSGOYOKZIM-RWGUDKRUSA-N	351.534	6.010	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)CC(=O)N2c1ccc(F)cc1	1079551	KPGFUNKYEJEHEK-MRXNPFEDSA-N	369.823	5.007	30	50	FKEA	
CCCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCCC	2317195	BSBPQCQQMPZTNW-UHFFFAOYSA-N	363.545	5.218	30	50	FKEA	
Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1	4118267	OZKIQSSEVZEFMR-GIDUJCDVSA-N	360.384	5.249	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(ccc3ccccc13)N2	5050668	ZYWNEPVFIQCDIC-NRFANRHFSA-N	370.408	5.313	30	50	FKEA	
CCCCCCCCCCCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	100008237	ZWKWRFBNNJDURM-UHFFFAOYSA-N	369.889	6.326	30	50	FKEA	
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O	100032808	DZFGVGDQHQHOKZ-UHFFFAOYSA-N	364.642	6.522	30	50	FKEA	
CCCCCCCCCCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1	101019988	QJILSKRRMFTLOH-UHFFFAOYSA-N	355.500	5.289	30	50	FKEA	
Cc1cc(N2Cc3ccccc3C2)cc(C)c1N=Nc1ccc(C#N)cc1	257346955	HQNJEQLZWGUWDG-UHFFFAOYSA-N	352.441	6.111	30	50	FKEA	
COc1ccc2cc(/C=N/OC(=O)Nc3ccc(Cl)cc3)ccc2c1	1228999	SOPYZXOFOIXOCP-CIAFOILYSA-N	354.793	5.084	30	50	FKEA	
CCCOc1ccc2ccccc2c1/C=C1\N=C(SCC)SC1=O	2834211	OGYYUAJCOSBEIJ-VBKFSLOCSA-N	357.500	5.352	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	1086349	MPOFAOWBWVNNEE-RUZDIDTESA-N	367.492	6.458	30	50	FKEA	
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1	4989771	WEMTZIPIMSSTJY-KOEQRZSOSA-N	365.440	5.042	30	50	FKEA	
CCN1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	25758758	BJVDMEAUWQHRSR-WPRYJJBDSA-N	355.481	5.171	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OC	85845624	KUHHQOLYDNMSJW-QFIPXVFZSA-N	370.618	6.952	30	50	FKEA	biogenic
C=C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257358781	WIYCHBJBFZIFNQ-PTROGCMSSA-N	356.506	5.006	30	50	FKEA	
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)cc1	828722	OJTFROUYTDSIIY-JBEBIEQOSA-N	373.883	6.413	30	50	FKEA	
FC(F)Oc1ccccc1/N=C(/S)Nc1cccc(Cl)c1Cl	8682743	KMVUSJJVGGWZNV-UHFFFAOYSA-N	363.216	5.624	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccn1)Nc1ccccc1N2	18116795	ACCKYZZYUGOSOR-OSPHWJPCSA-N	367.452	5.061	30	50	FKEA	
CCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCCCC(=O)OC	60272711	RYSWSVUNOVFICZ-FUMNGEBKSA-N	354.531	5.176	30	50	FKEA	
CCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1	60290964	SNUDAELCXNZQPV-UHFFFAOYSA-N	368.609	6.167	30	50	FKEA	
CC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Oc2ccccc2)cc1	100068502	PQEKYPZFGGGWIB-FOCLMDBBSA-N	357.409	5.490	30	50	FKEA	
CCCCCCCCCCCCCCCCCN(CCCC)CCCC	101019921	JXANWLKXKSAXTK-UHFFFAOYSA-N	367.706	8.760	30	50	FKEA	
C[C@H](C#N)Oc1ccc(/C=C/c2ccc3c(Cl)c(O)ccc3n2)cc1	170612957	MORSEIZFTZQMLT-ADQTWTKMSA-N	350.805	5.055	30	50	FKEA	
CCCSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	2275263	IBEKDODOEKTLCU-UHFFFAOYSA-N	360.482	5.798	30	50	FKEA	
CCc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1	870001	UKZAWTTUBNGNBI-XMMPIXPASA-N	354.453	5.471	30	50	FKEA	
Clc1cccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)c1	4578339	KEGXDFMDAQIXGR-RGVLZGJSSA-N	353.834	5.656	30	50	FKEA	
C=CCNC(=O)c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1	4697725	QKDRZCZBSKZUHR-UHFFFAOYSA-N	363.420	5.005	30	50	FKEA	
CC1(C)OB(CCCCCCCCCO[C@@H]2CCCCO2)OC1(C)C	1772575802	ADXFQBNZFSZLRI-SFHVURJKSA-N	354.340	5.353	30	50	FKEA	
CC(C)(C)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1	252429526	ZPZFHGWBIQVNMC-UHFFFAOYSA-N	370.909	5.067	30	50	FKEA	
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)Sc2ccccc21	16524270	MKIZDUVVPHBVDZ-VCHYOVAHSA-N	373.260	6.583	30	50	FKEA	
CCCCCCCCCCCC(=O)Nc1cc(OC)c(Cl)cc1OC	100879194	SGHSADYYXXJTLZ-UHFFFAOYSA-N	369.933	6.217	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(Cl)c1	1294836	KXCQWUBOUJGZRZ-UHFFFAOYSA-N	374.875	5.935	30	50	FKEA	
Cc1ccccc1-c1nc(SCc2cccc(F)c2)c(C#N)c2c1CCC2	1384188	VDLSPRZKVWAFJM-UHFFFAOYSA-N	374.484	5.849	30	50	FKEA	
CCCCCCCCn1c2ccccc2c2ccc(Br)cc21	953013602	QLOUQHQDDYJWRM-UHFFFAOYSA-N	358.323	6.918	30	50	FKEA	in-vitro
Cn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	245238796	AZOKMFUETPLROZ-KZVYMFPOSA-N	366.549	5.415	30	50	FKEA	
CSc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1	2834081	CXFOKKXVKUHGGH-WJDWOHSUSA-N	357.525	5.312	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@H]2c1ccccc1O	5190665	ZRUWPDZDTGREHD-FQEVSTJZSA-N	368.864	5.268	30	50	FKEA	
CCOC(=O)c1cccc(N/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c1	206338394	JCORBZFSRLKILX-NXVVXOECSA-N	371.436	5.339	30	50	FKEA	
CC1(C)CC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)C1	3066877	FDKDRQXJPYHRBT-UHFFFAOYSA-N	363.240	5.595	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(N(C)C)cc1	6830259	DINKLZDOZNFBFV-UHFFFAOYSA-N	369.472	5.040	30	50	FKEA	
CCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1	59796863	BUVFXQQCFVZRSL-UHFFFAOYSA-N	360.447	6.547	30	50	FKEA	
N#Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	1848350175	YLKOFCYTHCZTEG-UHFFFAOYSA-N	357.456	6.566	30	50	FKEA	
Cc1ccc(SCc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1	1059195	BMRBKFQHHAJNFH-UHFFFAOYSA-N	372.493	5.606	30	50	FKEA	
Cc1ccc([C@@H]2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1	3052285	LXKPGGNZOJHLPL-QFIPXVFZSA-N	371.505	6.223	30	50	FKEA	
CCCCCCCCCCCCCC(=O)c1ccc(Br)cc1	8384735	ODPMGSFGCSCSLO-UHFFFAOYSA-N	367.371	7.333	30	50	FKEA	
CCCCCCCCOc1ccc(OCCCCCCCC)c(C)c1C	101013661	NIVSNGBDRCXUBH-UHFFFAOYSA-N	362.598	7.782	30	50	FKEA	
C=CCc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1	2939944	ZXZVNOZWIQFCOM-UHFFFAOYSA-N	372.471	5.104	30	50	FKEA	aggregator
C/C(=N\N=c1\[nH]c(-c2ccc(C)cc2)cs1)c1cccc2ccccc12	43761311	HHBYHZSVVWWGDZ-LFVJCYFKSA-N	357.482	5.530	30	50	FKEA	
CCCCCCCCOc1cc2c(c3ccccc13)-c1ccccc1[C@@H]2O	100690131	OUKKKDJSKQOGDI-VWLOTQADSA-N	360.497	6.641	30	50	FKEA	
Cc1ccc(-c2nnc(S)n2N=Cc2ccc(-c3ccccc3)cc2)cc1	252429471	SNGFOGOQMDVBJC-UHFFFAOYSA-N	370.481	5.091	30	50	FKEA	
Cc1ccc(/N=C(\Cl)c2nc(C#N)c(Nc3ccc(C)cc3)o2)cc1	1857800171	IWTIZCFYFMBZFU-XLNRJJMWSA-N	350.809	5.224	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccc3ncccc3c12	752127	ZUQVMHHFWVVXQT-QFIPXVFZSA-N	360.844	5.562	30	50	FKEA	
C#CCOc1ccc2ccccc2c1CNc1ccc(Br)cc1	2845565	WLWPFJVSKGAOGI-UHFFFAOYSA-N	366.258	5.226	30	50	FKEA	
O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(C(F)(F)F)c1	4810828	JSWZFWQQWVHZQY-UHFFFAOYSA-N	351.221	5.116	30	50	FKEA	
N#Cc1ccc(C(=O)Nc2cccc(Oc3ccnc4ccccc34)c2)s1	487027671	BRQCQSAQTJXSRG-UHFFFAOYSA-N	371.421	5.213	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccn1	1168318	BOHKRRDLMPXASS-HSZRJFAPSA-N	354.453	5.544	30	50	FKEA	
CCCCCCCCSc1nnc(-c2ccc(Cl)cc2Cl)o1	2055816	JKLACXYOKPPJLS-UHFFFAOYSA-N	359.322	6.496	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc(F)cc1	718158	XOUPYUAXQYLMIO-OAQYLSRUSA-N	358.416	5.247	30	50	FKEA	
CC(C)c1ccc(C(=C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1	2227657	AEZPECWAUYPPRD-UHFFFAOYSA-N	352.433	5.691	30	50	FKEA	
CCCCCCCC[C@H](CC)CNC[C@@H](CC)CCCCCCCC	142934605	SESOZKJTEBLAFB-ZEQRLZLVSA-N	353.679	8.130	30	50	FKEA	
N#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1	753335	SELZDDHYHDBEFG-UHFFFAOYSA-N	355.422	5.087	30	50	FKEA	
CC1(C)OB(c2ccccc2-n2c3ccccc3c3ccccc32)OC1(C)C	669367757	KQQUPCGBWUTWMK-UHFFFAOYSA-N	369.273	5.083	30	50	FKEA	
CN(C)/C=C/C(=O)C(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1	1402752	UAOWXIKNEFQDKG-VAWYXSNFSA-N	362.300	5.039	30	50	FKEA	
N#Cc1nc(-c2ccco2)oc1NCc1ccc(Oc2ccccc2)cc1	2050024874	FQWFUBAHNMKKCF-UHFFFAOYSA-N	357.369	5.211	30	50	FKEA	
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCc1ccccc1	10383682	AKOKVJMSSFGLMR-UHFFFAOYSA-N	354.457	5.045	30	50	FKEA	
COc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)C[C@H](C)C2	16975401	XVKMRMSNVWXMLT-ASSNKEHSSA-N	351.471	5.207	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	18107196	CDXSQFDGKAZEGS-KBMIEXCESA-N	366.464	5.666	30	50	FKEA	
C=C(C)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1OCC(=C)C	2967513	BPMBOKRBCWNGOT-UHFFFAOYSA-N	362.425	5.370	30	50	FKEA	
CCCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21	64859615	IHKDUDCDUKFOKK-UHFFFAOYSA-N	369.508	6.996	30	50	FKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)N1CCCCC1	136982061	MFZHIRGDMBVSTF-UHFFFAOYSA-N	351.619	7.260	30	50	FKEA	
CCCCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	138296617	BIMIEBMZQZLFKK-XGUBKSSSSA-N	350.506	5.831	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccco1)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1216234	UBBKQWUXEJPMOT-BXKMTCNYSA-N	370.452	5.568	30	50	FKEA	
CSc1nc(Sc2cccc(Cl)c2)c(C#N)c(-c2ccccc2)n1	1387641	OZLCSJJPJGIMAV-UHFFFAOYSA-N	369.902	5.542	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccncc1	43761252	MFTJGMFXIAQTBP-UFFVCSGVSA-N	363.273	5.348	30	50	FKEA	
CCCCCCCCCCCCCCCCSc1nnc(N)s1	100853518	QNFGKXBPIUMFMH-UHFFFAOYSA-N	357.633	6.694	30	50	FKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)o1	2112618	CXWZIBOTMQSBQS-UHFFFAOYSA-N	365.473	6.323	30	50	FKEA	
Clc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1	4990066	ZPCQKHOMMQGCKE-RGVLZGJSSA-N	353.834	5.656	30	50	FKEA	
CCCCCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1	4936193	LFCILKXAGDEZHB-RCCKNPSSSA-N	372.538	5.440	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1	6920373	GAQCVRTXIAGNEM-UHFFFAOYSA-N	362.554	7.245	30	50	FKEA	in-vitro
N#CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Br)cc1	624332	ZPEQUTHPHFJCSU-IAGOWNOFSA-N	359.654	5.407	30	50	FKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	811069	AXFDRHIRTOPCFR-NRFANRHFSA-N	364.514	5.630	30	50	FKEA	
O=C1C(=Cc2ccc3noc(-c4ccc(F)cc4)c3c2)C(=O)c2ccccc21	8925693	GLZILYDYEGYUEB-UHFFFAOYSA-N	369.351	5.097	30	50	FKEA	
CCSc1nc(C2CC2)cc(-c2ccc(Br)cc2)c1C#N	3268362	ZVXUTKBPFKZGFE-UHFFFAOYSA-N	359.292	5.372	30	50	FKEA	
O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\C=C\c1ccccc1	15016472	GMLMOWJZYUEQHG-GUSDSWBTSA-N	371.914	5.800	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1	86050957	NUMNZKICGJJSHN-UHFFFAOYSA-N	360.582	7.854	30	50	FKEA	
CCCCCCCCCCCCCCCCNC(=O)c1cccc(N)c1	100015281	JRDKYFNKEMOEEJ-UHFFFAOYSA-N	360.586	6.480	30	50	FKEA	
CC1(C)CC(=O)C(c2nc3ccccc3s2)=C(NCc2ccccc2)C1	100673469	BSGHDHKIPMBIRH-UHFFFAOYSA-N	362.498	5.186	30	50	FKEA	
CCCCCCCCCCOc1ccc(O)c(/C(=N/O)c2ccccc2)c1	100167530	DOQWANPQSKPIQH-WCWDXBQESA-N	369.505	6.138	30	50	FKEA	
COc1ccccc1N/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N	100296199	BCJMHVLTGNCMOS-MDZDMXLPSA-N	369.783	5.097	30	50	FKEA	
O=C(/C=C/Nc1ccc(Br)cc1F)c1ccc(Cl)cc1	1154472	FHYVPQFEDUGZTI-BQYQJAHWSA-N	354.606	5.050	30	50	FKEA	
O=C1c2cccc3c(C#Cc4ccccc4)ccc(c23)C(=O)N1c1ccccc1	2028540	LRYUUDFXNMTRAI-UHFFFAOYSA-N	373.411	5.040	30	50	FKEA	
CCCCCCCCCCCCCCCC[n+]1ccn(CC(=N)NO)c1	334157168	KUJJPRCYLICOHY-UHFFFAOYSA-N	365.586	5.213	30	50	FKEA	
CC[C@@H]1CCC[C@H]1C(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N	2325817620	HGZIEMXQMLNXOY-YLJYHZDGSA-N	366.892	5.571	30	50	FKEA	
CCCCCCCCCCCC[S@](=O)[C@@H]1CCCC[C@H]1OC(C)=O	245238554	UIXJKRQTHMCKBN-REHUZNOOSA-N	358.588	5.530	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1sccc1C	1089551	DRRGREQTXNMUOT-OAQYLSRUSA-N	360.482	5.478	30	50	FKEA	
O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1	1187029	PHIJVEXWDQXOAT-MDZDMXLPSA-N	370.168	5.276	30	50	FKEA	
N#Cc1c(SCc2ccc(Cl)cc2)nc(C(F)(F)F)c2c1CCC2	2103269	ZGUQADPGBZQMJY-UHFFFAOYSA-N	368.811	5.406	30	50	FKEA	
Fc1c(F)c(O[C@@H](c2ccccc2)C(F)(F)F)c(F)c(F)c1Cl	22342324	UFTRMAFLKQOPKQ-ZDUSSCGKSA-N	358.640	5.579	30	50	FKEA	
O=C1/C(=C/Nc2ccc(OC(F)(F)F)cc2)CCc2c1[nH]c1ccccc21	1402290	GROKYYZBVJXXMN-VAWYXSNFSA-N	372.346	5.191	30	50	FKEA	
O=C(/C=C/c1cc(Br)cs1)CC12CC3CC(CC(C3)C1)C2	13960055	OKSGLYVKONRJLE-OWOJBTEDSA-N	365.336	5.699	30	50	FKEA	
CC1(C)/C(=C\c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1(C)C	34780445	HDXYKZONAARNPF-BOPFTXTBSA-N	359.296	6.577	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)cc1	334163526	VUNMZJBXGDIJCQ-ACCUITESSA-N	359.296	6.937	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccnc1	752133	RUPSCDQINUIPCI-QHCPKHFHSA-N	354.453	5.544	30	50	FKEA	biogenic
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)o1	1215674	ONNYRHOQVLUWPO-XDHUDOTRSA-N	370.452	5.568	30	50	FKEA	
N#C[C@@H](c1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl	3111047	RZAXPFOSTTZHOJ-NSHDSACASA-N	364.676	5.428	30	50	FKEA	
N#CCOc1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@@H]3C=CC[C@H]32)cc1	229884933	TZWZOSFBPJVISV-CLCXKQKWSA-N	371.267	5.722	30	50	FKEA	
C=CCc1cc(OC)ccc1OCCCOc1cccc2ccc(C)nc12	13285143	RBIQYGRTSZJXFC-UHFFFAOYSA-N	363.457	5.128	30	50	FKEA	
N#Cc1cnc(Nc2nc3ccccc3s2)nc1-c1ccc(Cl)cc1	17197144	DOKPNPQIENZAID-UHFFFAOYSA-N	363.833	5.022	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253498992	YFMSIVMSEGIVCP-ITIYXRGGSA-N	358.522	5.086	30	50	FKEA	biogenic
O=C1C2=C(c3ccccc31)[C@@H](c1ccncc1)Nc1ccc3ccccc3c12	848752	GSNLJXUFJHHJCE-XMMPIXPASA-N	360.416	5.509	30	50	FKEA	
COc1ccc([N+](=O)[O-])cc1/N=C/c1c2ccccc2cc2ccccc12	2171236	UBOUWMKGXKBGAQ-OEAKJJBVSA-N	356.381	5.660	30	50	FKEA	
Cc1c(F)cccc1NC(=O)c1ccccc1Sc1ccccc1C#N	4841526	UIYWJCBUIOMSFW-UHFFFAOYSA-N	362.429	5.409	30	50	FKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](C)CCc1ccccc1	97950597	YYMHRJBUBVWTKU-QFIPXVFZSA-N	359.598	6.825	30	50	FKEA	
CCCCCCCCCCCCCCCCCC[C@H](C)C1CCCCC1	100307817	JKGLILLLSMITKV-VWLOTQADSA-N	364.702	9.854	30	50	FKEA	biogenic
CC1(C)OB(c2cccc(N(c3ccccc3)c3ccccc3)c2)OC1(C)C	201728482	QCXZGMTXGKIZBZ-UHFFFAOYSA-N	371.289	5.456	30	50	FKEA	
Cc1ccc(C2CC(=O)C(=CNc3ccc(Cl)c(Cl)c3)C(=O)C2)cc1	1178091	RXQRVNOYENEARI-UHFFFAOYSA-N	374.267	5.313	30	50	FKEA	
CCCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO	1501017137	BSHKJMWKIAPLFB-ICWQGCNBSA-N	355.607	5.485	30	50	FKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](C)C3)cc1	754911	VJYBRNRVYBLAKD-ODCWNRFASA-N	369.464	5.768	30	50	FKEA	
CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)C1(C)C	252679267	KBQRTSPEVIKSDQ-WOSRLPQWSA-N	358.894	5.364	30	50	FKEA	
C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1ccc(Cl)cc1	4949089	PMSOXBWCLFLCHJ-SSDVNMTOSA-N	356.882	5.060	30	50	FKEA	
C=CCc1ccc(OCCCOc2c(Cl)cccc2Cl)c(OC)c1	2985107	ACPFFWBGRWFNAG-UHFFFAOYSA-N	367.272	5.578	30	50	FKEA	
CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1	5355080	FOUVTBKPJRMLPE-FMIVXFBMSA-N	364.485	5.876	30	50	FKEA	in-vitro
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	18276648	GYJVSRHQFCTWSW-KOSHJBKYSA-N	367.452	5.061	30	50	FKEA	biogenic
CCCCCCCCC/C=C/C=C\C=C/C=C\C=C/C=C\C(=O)OCC	64858609	TYLNXKAVUJJPMU-PWQIQEKYSA-N	356.550	7.027	30	50	FKEA	in-vitro
C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1C1CCN(C)CC1	65409807	BBRRBEVYLZHVBS-UHFFFAOYSA-N	373.500	5.049	30	50	FKEA	
CCCCCCCCCCCC(=O)[C@@H](O)CCCCCCCCCCC	100083420	BKGMUAZOCAXREW-QHCPKHFHSA-N	368.646	7.758	30	50	FKEA	
COc1ccc(C2=NN([C@@H](C#N)c3ccccc3)[C@@H](c3ccccc3)C2)cc1	4698795	NICFVRWXZKCOGL-RPWUZVMVSA-N	367.452	5.111	30	50	FKEA	
CCCCCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1CCCC	19731038	DXSDYSBJPIIINX-UHFFFAOYSA-N	355.913	5.931	30	50	FKEA	
C=C[C@@H]1[C@H](C(C)C)CC[C@]1(C)C[C@@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](C)CC[C@@]312	71786210	WJZBFDUFCBPPMR-JMIZDMJRSA-N	356.594	6.673	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(Cl)cc1	100969531	HAFMMHRLUQSMBL-UHFFFAOYSA-N	352.990	8.200	30	50	FKEA	
CC(C)(C)OC(O)=Nc1ccccc1N=C(O)[C@@H]1CCc2cccc(O)c21	328590340	RHRZHXPLSUDWQQ-CQSZACIVSA-N	368.433	5.071	30	50	FKEA	
CC(C)(C)c1cc(/C=N/c2nc3ccccc3s2)cc(C(C)(C)C)c1O	3129908	DUZAQPZASPDTEI-YDZHTSKRSA-N	366.530	6.348	30	50	FKEA	
CCCCCCCCC(=O)N/C(=N/c1c(C)cccc1C(C)C)SC	102308791	IYEJHDLGIJDFLF-UHFFFAOYSA-N	362.583	6.336	30	50	FKEA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1cccs1)C2=O	253498546	KEFQOADBHMAFFK-FTPWSFFGSA-N	368.586	6.743	30	50	FKEA	
O=C1C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)c2ccccc21	645935	HVPONMCGINIUOW-UHFFFAOYSA-N	366.825	5.547	30	50	FKEA	
CC(C)COc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	1115407	QWVRDELAVPHXQD-AWEZNQCLSA-N	368.502	5.032	30	50	FKEA	
C=C(Cl)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C	2987830	OJRHNBLCUXDKRL-UHFFFAOYSA-N	354.833	5.132	30	50	FKEA	
C[C@](O)(C#C[C@](C)(O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	22018713	PXWFDWYURHEITI-UIOOFZCWSA-N	366.460	5.112	30	50	FKEA	
COc1ccc(-c2csc(N/N=C3\C[C@H]4CC[C@@]3(C)C4(C)C)n2)cc1	100053453	FKCHKTAROZJYOA-WAVNSJDCSA-N	355.507	5.433	30	50	FKEA	
S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Oc2ccccc2)c1	2343507	CHNDRCISMBGTPO-PXLXIMEGSA-N	372.453	5.282	30	50	FKEA	
CCCCCCOc1cc(CC#N)c(OCCCCCC)cc1CC#N	4664680	GFPGEWHJZPFZMC-UHFFFAOYSA-N	356.510	5.737	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	70451016	JIZCYLOUIAIZHQ-UHFFFAOYSA-N	368.646	8.371	30	50	FKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCc1nc(CNN)cs1	101016647	VBKYHDVBGJIAOK-UHFFFAOYSA-N	367.647	6.520	30	50	FKEA	
CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C	203000376	DZVYZTRVAYXJNI-UHFFFAOYSA-N	356.274	5.320	30	50	FKEA	
CC(/C=C1\N=C(SCc2ccccc2)SC1=O)=C\c1ccccc1	4953274	JINSXSXKHCBMNY-MNPLYOLFSA-N	351.496	5.537	30	50	FKEA	aggregator
CC(=O)C1=C(c2ccccc2)C(C)=N/C1=C\c1c(-c2ccccc2)c[nH]c1C	43756660	BCGWNGPPUZGYLP-UCQKPKSFSA-N	366.464	5.848	30	50	FKEA	
FCCCOc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1	4085176	PCDQWMGZODGFNR-SRZZPIQSSA-N	356.224	5.283	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCC(=O)OCC	196084744	BKTDTEKUOZFAMW-UHFFFAOYSA-N	354.619	7.981	30	50	FKEA	
CCOc1nc(-c2ccc(Cl)cc2)cc(-c2cccc(OC)c2)c1C#N	2171720	NMWGVVSVUVHBAI-UHFFFAOYSA-N	364.832	5.348	30	50	FKEA	
O=C1/C(=C/c2c[nH]c3ccccc23)CCC/C1=C\c1c[nH]c2ccccc12	4837341	RLLCDKHIGZPCSC-UNZYHPAISA-N	352.437	5.869	30	50	FKEA	
C=CCOc1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1	4842466	BEUOZDYVYUSNPD-UHFFFAOYSA-N	355.743	5.176	30	50	FKEA	
Cc1ccc(C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	13153468	HBBRONITQWWMNS-STYZJACHSA-N	372.493	5.374	30	50	FKEA	
CCCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OCC)cc3)cc2)CC1	299803242	CSISUZCVJCNCFG-SAIGFBBZSA-N	360.541	6.949	30	50	FKEA	
N#Cc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1	1444482	RRNZFEFJXGDWDP-UHFFFAOYSA-N	368.465	5.098	30	50	FKEA	
Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1	4955921	GYYJPQIQHRRVSK-HSZRJFAPSA-N	366.464	5.120	30	50	FKEA	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccc3ccccc3c21	804895	BVVYKCVZSIUWGU-HSZRJFAPSA-N	355.437	5.413	30	50	FKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	4973622	GAGQKTZKOCOLBV-OYHNWAKOSA-N	373.481	5.123	30	50	FKEA	
CCCCCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12	8440958	QORRPMMQZNJJBM-UHFFFAOYSA-N	362.521	6.084	30	50	FKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@]21C	253596323	PWZUUYSISTUNDW-ZLFMQQKDSA-N	364.529	5.228	30	50	FKEA	
CC(C)N1C/C(=C/C=C/c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	215867649	VELSVGPILUXABZ-BOTFOXKISA-N	369.508	5.559	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Cl)cc1	756502	VGFAVDUEYBMEMM-FQEVSTJZSA-N	352.865	5.562	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Oc1ccccc1[C@@H]2CC(=O)c1cccs1	859892	VEYPORIKFFGXGC-AWEZNQCLSA-N	352.455	5.140	30	50	FKEA	
Cc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)s1	1160717	VIQGRQTVNZEGRJ-QHCPKHFHSA-N	373.521	6.519	30	50	FKEA	
CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C	169745872	VKSWIFGDKIEVFZ-UHFFFAOYSA-N	371.289	5.456	30	50	FKEA	in-vitro
CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C	169747753	UBASCOPZFCGGAV-UHFFFAOYSA-N	369.273	5.083	30	50	FKEA	in-vitro
N#C[C@@H]1C(c2ccc3ccccc3n2)=CN(Cc2ccccc2)c2ccccc21	629277	WEYFLEMJWWJQMC-QFIPXVFZSA-N	373.459	5.903	30	50	FKEA	
CC(Nc1ccc(Cl)c(C(F)(F)F)c1)=C1C(=O)c2ccccc2C1=O	1210227	GUUBSUGOKNXYLC-UHFFFAOYSA-N	365.738	5.124	30	50	FKEA	
Cc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1	4309340	BWMUERBRGPRRMG-HSZRJFAPSA-N	357.453	6.051	30	50	FKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1CCC(=O)OC	27644526	WBYKJDXNMZXEMM-WAZQTNMISA-N	358.522	5.849	30	50	FKEA	in-vitro
CCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1	242701752	WODHCUQSMMCWJW-QAQDUYKDSA-N	365.448	5.990	30	50	FKEA	in-vitro
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	630071	UGGYEKBLBXEXPG-QFIPXVFZSA-N	362.473	5.307	30	50	FKEA	
CC(C)OC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1	4525942	MXNQMQVFEOPUEP-WYMLVPIESA-N	360.409	5.408	30	50	FKEA	
C[C@@H](C#N)Oc1ccc(/C=C/c2ccc3c(Cl)c(O)ccc3n2)cc1	170612956	MORSEIZFTZQMLT-NDRDAGNVSA-N	350.805	5.055	30	50	FKEA	
C=CCc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1O	5382828	RGIFGTMEVIVSLL-AWQFTUOYSA-N	355.652	5.527	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1	4159714	YJZGJQNNECPOCJ-PKNBQFBNSA-N	357.236	6.458	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc(F)ccc1F	18244212	KNGRLNBPIHYURM-HXUWFJFHSA-N	354.400	5.187	30	50	FKEA	
N#Cc1c(/N=C/c2cccs2)oc(-c2ccccc2)c1-c1ccccc1	1241194	RCAINKCCWHRADF-BUVRLJJBSA-N	354.434	6.297	30	50	FKEA	
O=C1C(O)=C(CCCC[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	4552435	NCHVXENYWKKANN-FGTMMUONSA-N	366.501	6.045	30	50	FKEA	
C=CC[C@@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	755780	KWFVRILVJCCCJS-KNQAVFIVSA-N	364.514	5.275	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1C1(CCCC1)n1c(nc3ccccc31)N2	4741579	SIUNPJMWIWHDFJ-KRWDZBQOSA-N	369.468	5.132	30	50	FKEA	
N#Cc1c2c(nc(N)c1-c1ccc(Cl)cc1)CCCCCCCCCC2	35396487	XRQNMGNXCSTBAJ-UHFFFAOYSA-N	367.924	6.075	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O	64857814	HGMDJDYXARRSKB-FQEVSTJZSA-N	367.574	5.680	30	50	FKEA	biogenic,in-vitro
Cc1cc2c(cc1C)N[C@H](c1sccc1C)C1=C(CC(C)(C)CC1=O)N2	1389150	RFGUYZOZWNSWSH-FQEVSTJZSA-N	366.530	5.895	30	50	FKEA	
O=C(Nc1cccc2ccccc12)ON=C1c2ccccc2-c2ccccc21	2143253	PFNQVRZLDWYSCW-UHFFFAOYSA-N	364.404	5.821	30	50	FKEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/Nc1nc(-c3cccc([N+](=O)[O-])c3)cs1)C2	5426098	PNSLDFSWGWJLPV-FTWXIHLNSA-N	370.478	5.332	30	50	FKEA	
CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC	101446099	DLZBUNUDESZERL-UHFFFAOYSA-N	370.574	6.354	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)o1	1215676	ONNYRHOQVLUWPO-BXKMTCNYSA-N	370.452	5.568	30	50	FKEA	
CC1(C)OB(c2ccc(-c3ccc(-c4cccs4)s3)s2)OC1(C)C	169877178	FIUQKESHHZFUGG-UHFFFAOYSA-N	374.361	5.504	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	720712	SMVSCJRUKJCNGG-QFIPXVFZSA-N	364.464	5.664	30	50	FKEA	
CCCCCCCCCCCCOC(=O)CCCCCCCCCCC	100060306	CYUUZGXOQDCCGH-UHFFFAOYSA-N	368.646	8.371	30	50	FKEA	biogenic
C=CC/N=c1\scc(-c2ccc(OC)cc2)n1-c1cccc2ccccc12	2381322	BGHKIGMHSRKPLD-VHXPQNKSSA-N	372.493	5.454	30	50	FKEA	
CCN(CC)c1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c(O)c1	100034011	XUTXRGSPXZPEOC-NWVNLELCSA-N	372.472	6.404	30	50	FKEA	
Cc1ccccc1[C@H](C)CNc1oc([C@@H]2C[C@H]2c2ccccc2)nc1C#N	252537591	LRUACYQBQSTZHF-LSTHTHJFSA-N	357.457	5.341	30	50	FKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](C)C3)cc1	754914	VJYBRNRVYBLAKD-BZQUYTCOSA-N	369.464	5.768	30	50	FKEA	
Cc1cccc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1O	4713968	ZTASDVCKBYJSJJ-ZVHZXABRSA-N	355.393	5.225	30	50	FKEA	
O=C(c1cccc2ccccc12)c1cn(CCC[C@@H]2CO2)c2ccccc12	71746315	WWVMNUMWFUXVSG-GOSISDBHSA-N	355.437	5.205	30	50	FKEA	in-vitro
Cc1cc(C)cc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1	665270	KALAJNNEXAQCCH-UHFFFAOYSA-N	355.437	5.174	30	50	FKEA	
C/C(=N/Nc1ccccc1F)c1ccc2noc(-c3ccc(F)cc3)c2c1	4059930	AIEBVWAXLJLZCI-CFRMEGHHSA-N	363.367	5.609	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc(O)c1	5069300	YYSAUDWSAXIEJV-QFIPXVFZSA-N	369.464	5.746	30	50	FKEA	
CSc1nc(Sc2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1	1383181	XHMRHVVPXHNEFX-UHFFFAOYSA-N	363.511	5.505	30	50	FKEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(Cl)c1	1211343	KKKVNRBCWWXBSO-UHFFFAOYSA-N	361.828	5.210	30	50	FKEA	
CCCO/N=C(\c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1	5468693	TZIHPOQTFXRJFS-MDYJUBHLSA-N	358.825	5.183	30	50	FKEA	
N#CC1(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CCCC1	2841770	WGWSMFNOFFLQJV-UHFFFAOYSA-N	369.262	5.037	30	50	FKEA	
CC1(C)C=C2C(=C(O)C[C@@H](c3ccc4ccccc4c3)C2(C#N)C#N)C(=O)C1	22034800	YOGXXYBSWOPOIK-SFHVURJKSA-N	368.436	5.098	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1	2534631	CKYMWVSZPQBBET-KRXBUXKQSA-N	354.214	5.234	30	50	FKEA	
Cc1ccc(CN(Cc2ccco2)c2oc(-c3ccccc3)nc2C#N)cc1	170623732	WJKPBZRAKYDTOK-UHFFFAOYSA-N	369.424	5.322	30	50	FKEA	
O=C(/C=C/Nc1ccc(F)cc1Br)c1ccc(Cl)cc1	1015498	LLNFBRGRPUXKBI-BQYQJAHWSA-N	354.606	5.050	30	50	FKEA	
O=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)CSc2ccc(Cl)cc21	12956225	UAIFOWOLCIGIAR-BJMVGYQFSA-N	366.225	5.274	30	50	FKEA	
CC1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1	3895300	OSBIIAVMVUQDTA-PWDIZTEBSA-N	357.280	6.459	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CCC[C@@H]3CCCC[C@@H]32)C(=O)c2ccccc21	4552449	NUUNXYJGPKCBLC-ULQDDVLXSA-N	352.474	5.655	30	50	FKEA	
N#Cc1ccc(-c2c3ccccc3c(Br)c3ccccc23)cc1	584598884	RNHJKKXBUXNXPB-UHFFFAOYSA-N	358.238	6.294	30	50	FKEA	
COc1ccc(Sc2ncc(-c3ccc(Cl)cc3)cc2C#N)cc1	3133092	SXRWODSCECXDFI-UHFFFAOYSA-N	352.846	5.433	30	50	FKEA	
COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2ccccc2)cc1	1666623	ICPIEEOWUSSCGW-GOTSBHOMSA-N	355.437	5.359	30	50	FKEA	
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)=C(O)C1	96068522	HVQXWPKBPBCTBE-UHFFFAOYSA-N	374.502	5.234	30	50	FKEA	
CCCCCCCCCCCCO[C@H](C(C)C)n1nnc2ccccc21	106866092	KLUZJZNPJNVAPC-JOCHJYFZSA-N	359.558	6.523	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@@H]2c1ccccc1O	5190795	ZRUWPDZDTGREHD-HXUWFJFHSA-N	368.864	5.268	30	50	FKEA	
O=C(/C=C/c1cc(Br)cs1)c1ccc(Br)cc1	6926271	LHDSRRZFJIGJAR-AATRIKPKSA-N	372.081	5.169	30	50	FKEA	
N#CC1CCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)cc2)CC1	426737379	JFMCTEZWBOLFNL-UHFFFAOYSA-N	359.256	5.036	30	50	FKEA	
Cc1ccc2nc(-c3ccc(NC4=CC(=O)CC(C)(C)C4)cc3)sc2c1	4793775	HYNNHXNLMFHTQW-UHFFFAOYSA-N	362.498	5.957	30	50	FKEA	
N#C[C@H](Nc1ccc(N[C@H](C#N)c2cccs2)cc1)c1cccs1	6565631	UPDPIIDFONCPTE-IYBDPMFKSA-N	350.472	5.163	30	50	FKEA	
CCCCCCCc1ccc(/C=N/c2ccc(C(=O)OCC)cc2)cc1	95686751	VEXYLKQNVUNKKU-HKOYGPOVSA-N	351.490	6.127	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(O)cc1	754965	ZUILXPDIRAECJQ-DEOSSOPVSA-N	369.464	5.855	30	50	FKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)cc1Br	4833334	AUXSAPDOXBPWOK-PKNBQFBNSA-N	350.643	5.301	30	50	FKEA	
C=CCSC1=N/C(=C\c2ccccc2OCc2ccccc2)C(=O)S1	4845143	KXEHHAOHYPPMNF-LGMDPLHJSA-N	367.495	5.155	30	50	FKEA	
COCc1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1	5065413	CYZIDMWXAVOBLP-UHFFFAOYSA-N	374.465	5.108	30	50	FKEA	
O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1	4401852	RJEAIGOXAQYCTD-HBKJEHTGSA-N	353.421	5.235	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1	169805627	RFNDJWSLRCPRRM-SFHVURJKSA-N	356.152	5.180	30	50	FKEA	
CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(C)c(Cl)c1	1114329	BUUJIUIFBZRSKX-UHFFFAOYSA-N	368.893	5.091	30	50	FKEA	
O=C1/C(=C\c2c(Cl)ccc([N+](=O)[O-])c2Cl)Sc2ccccc21	15659702	QJVFHTWZTSYURP-NTUHNPAUSA-N	352.198	5.231	30	50	FKEA	
CCCCC(=O)c1ccc(-c2ccc(C(=O)N3CCC(C#N)CC3)cc2)cc1	426496852	JBWNGHHZWQSKBF-UHFFFAOYSA-N	374.484	5.102	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNCCC(=O)OCC	100730526	XMHYMHDGJUDQEW-UHFFFAOYSA-N	369.634	6.791	30	50	FKEA	
C=C(Cl)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12	2811739	WJVJBPAEVSXEOT-UHFFFAOYSA-N	354.833	5.132	30	50	FKEA	
CCCOc1ccc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3o2)cc1	4834222	ZBFIVSSXNSXGOL-CYVLTUHYSA-N	373.408	5.633	30	50	FKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3)C[C@H]12	245253757	NNZFUMSSDBUFQN-QBPSFKMGSA-N	372.508	5.814	30	50	FKEA	
COc1ccc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	672249	NORBYHLKYVGTTQ-JOCHJYFZSA-N	362.473	5.226	30	50	FKEA	
O=[N+]([O-])c1ccc(N/N=C2\CCCCCCC23CCCC3)c([N+](=O)[O-])c1	43761476	NJCIUMANRZKXIN-LVZFUZTISA-N	360.414	5.186	30	50	FKEA	
C(/C=N/Nc1ccccc1)=N/c1ccccc1/N=C/C=N/Nc1ccccc1	102311115	FSGMARCBYHKFAU-NAIXKMAZSA-N	368.444	5.287	30	50	FKEA	
CCCCCCCCCCCCO[C@@H](C(C)C)n1nnc2ccccc21	106866089	KLUZJZNPJNVAPC-QFIPXVFZSA-N	359.558	6.523	30	50	FKEA	
CC(C)c1ccccc1/N=C1\SCCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	250471555	PMUKLPMXSHMQKK-XAFADKHYSA-N	370.562	5.589	30	50	FKEA	
CCOC(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	1227753	BWSMFVJXLIVYOM-LFVJCYFKSA-N	359.425	5.193	30	50	FKEA	
CCCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1	4993758	MTNXLXORRSDRNY-UHFFFAOYSA-N	367.499	5.199	30	50	FKEA	
CC(C)Cc1ccc(-c2csc(NC(=O)c3ccncc3)c2C#N)cc1	12382393	OWMGUZXYMHENIK-UHFFFAOYSA-N	361.470	5.133	30	50	FKEA	
FC(F)(F)CCCOC(CCC(F)(F)F)OCCCC(F)(F)F	100047176	YSHMQRMPKFHHFA-UHFFFAOYSA-N	364.248	5.373	30	50	FKEA	
Cc1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)o1	253500696	FAXCDVZHMMFRAL-SJDKHNTDSA-N	366.545	6.583	30	50	FKEA	biogenic
OC1=NCCCC[C@@H]1C/C(O)=N/CC1(Sc2ccccc2)CCCC1	329271299	HZZRKODZLYOPRS-MRXNPFEDSA-N	360.523	5.195	30	50	FKEA	
Cc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1cccs1	4279019	NXLOSPWLDGTWJQ-MDZDMXLPSA-N	366.413	5.311	30	50	FKEA	
O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1	12956158	IOWDNVYSULZDQD-UKWGHVSLSA-N	372.635	5.145	30	50	FKEA	
CCC1(C(O)=Nc2ccc3c(c2)[C@H](/N=C(/O)C2(CC)CC2)CCC3)CC1	328771297	GWFDGTUJNXOMKG-GOSISDBHSA-N	354.494	5.989	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O	64859429	PYEKBLYUYSJMKS-QJRAZLAKSA-N	365.558	5.456	30	50	FKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccccn1	18143683	BMXZRRVQUZBCGN-QHCPKHFHSA-N	354.453	5.435	30	50	FKEA	
COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O	795937	MRBXTMMOCBEYPE-HSZRJFAPSA-N	371.436	5.227	30	50	FKEA	
C(=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)\c1ccccc1	3898796	RRRGIUVZGMIXAB-XQNSMLJCSA-N	355.466	5.923	30	50	FKEA	
O=C(Nc1cccc2ccccc12)O/N=C(\c1ccccc1)c1ccccn1	4996456	ZLHIZNGWAGXYNG-XTCLZLMSSA-N	367.408	5.236	30	50	FKEA	
CCCCCCCCCCCOC(=O)CCCC(=O)CCCCCCC	100288283	ISFVIAASRXIHLJ-UHFFFAOYSA-N	368.602	7.160	30	50	FKEA	
COc1cc(OC)c(/C=N/c2cccc(Cl)c2C)cc1Br	1087200	KLIHNNXZWTZQAJ-DJKKODMXSA-N	368.658	5.179	30	50	FKEA	
COc1ccccc1[C@H]1Sc2ccccc2NC2=C1C(=O)C[C@H](C)C2	9358468	XVKMRMSNVWXMLT-LRTDBIEQSA-N	351.471	5.207	30	50	FKEA	
O=C1/C(=C/Nc2ccccc2[N+](=O)[O-])[C@H](c2ccccc2)c2cccc(F)c21	13397094	ZWNOUSSCOSFKCT-MQMQVCBVSA-N	374.371	5.058	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1	253501156	RXZQACCASWKYSX-BZGQOWJKSA-N	373.537	5.347	30	50	FKEA	
N#Cc1c(Cl)nc(NC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl	19595407	LIIUNCOQNQQGFQ-UHFFFAOYSA-N	356.684	5.294	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(C)cc(C)cc1C	35653468	CYZKXSLJQHJHLK-HZHRSRAPSA-N	369.921	6.225	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=NO)=CC[C@H]32)C1	1857666450	RXZQACCASWKYSX-JZYPGELDSA-N	373.537	5.347	30	50	FKEA	
C=CCN(CC=C)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	670813	VJDFHXXUOVHNLL-UHFFFAOYSA-N	362.860	5.369	30	50	FKEA	
CCc1c(C)sc(NC(=O)c2sc3ccccc3c2Cl)c1C#N	822247	BJVSFBJYDILLRP-UHFFFAOYSA-N	360.891	5.611	30	50	FKEA	
O=C(/C=C/c1cccc(Br)c1)Sc1ccc(Cl)cc1	2510369	VFLLYMHVQNPMQE-RUDMXATFSA-N	353.668	5.435	30	50	FKEA	
CC(O)=Nc1ccc(C(=O)N(C2CCCC2)[C@@H](C)c2ccccc2)cc1	328595664	ZZMVOUKCIWENMA-INIZCTEOSA-N	350.462	5.441	30	50	FKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccs1	4725004	BVHGJVHMTVSFEJ-RAXLEYEMSA-N	374.440	5.636	30	50	FKEA	
Clc1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1Cl	6474537	CRMUZKFBYULJBE-QTANEOQUSA-N	354.240	7.159	30	50	FKEA	
CCCCCCCCCCCCCCC/C(=N\O)c1cc(C)ccc1O	100166862	FAAJNIKXSIUEQE-ZNTNEXAZSA-N	361.570	7.360	30	50	FKEA	
C[C@@]12C/C(=C/c3ccccc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257348026	ASJAFGMKVOVZFV-CVQNGVLXSA-N	362.557	6.682	30	50	FKEA	
O=[N+]([O-])c1ccc(N/N=C2\CCCC=CCCCCCC2)c([N+](=O)[O-])c1	1088573128	HOFFTTCRIJHZHU-AWQLZTHLSA-N	360.414	5.352	30	50	FKEA	
Cc1cc(Br)ccc1/N=C/c1c2ccccc2cc2ccccc12	2171172	DBKLYOVFAMCVLK-ZVHZXABRSA-N	374.281	6.815	30	50	FKEA	
Cc1ccc(COC2=C(/C=C3\C(=O)ON=C3c3ccccc3)CCC=C2)cc1	220978113	PCUNWIDYZDPLSB-QNGOZBTKSA-N	371.436	5.003	30	50	FKEA	
N#Cc1c(SCc2ccccc2)nc(-c2ccccc2F)c2c1CCCC2	4051684	DDEHHLGWXCZVKT-UHFFFAOYSA-N	374.484	5.930	30	50	FKEA	
CC1=CC[C@@H](C[C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)C1(C)C	5482602	CBJWLZNFPSSXJG-LPHOPBHVSA-N	364.533	5.918	30	50	FKEA	
C#CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	95803986	SCMAJJQBADBBSM-PRQSBNOCSA-N	370.577	5.091	30	50	FKEA	biogenic,in-vitro
Cc1ccsc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	885451	LXDNCMFCWLSUAO-NRFANRHFSA-N	374.509	5.914	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc([N+](=O)[O-])c1	5382185	JHHAKEWCIICTJT-RGVLZGJSSA-N	372.837	5.208	30	50	FKEA	
CC(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1199602	SZCDTLIWDDSRDB-AREMUKBSSA-N	367.492	6.637	30	50	FKEA	
CCCCCNc1c(CCC(C)C)c(C)c(C#N)c2nc3ccccc3n12	4675011	SLUKACGOSGRWEU-UHFFFAOYSA-N	362.521	5.858	30	50	FKEA	
CC(C)(C)c1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1	5789580	DLPMWNKFAHSQQT-CIAFOILYSA-N	370.909	5.441	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O	72400507	OTNHQVHEZCBZQU-UHFFFAOYSA-N	353.503	5.075	30	50	FKEA	in-vitro
CCCc1cc(Nc2ccc(CC)cc2)n2c(nc3ccccc32)c1C#N	1472979	IXAXHDPDMHIWKD-UHFFFAOYSA-N	354.457	5.618	30	50	FKEA	
C=CCc1ccc(OCCCOc2ccc(Cl)cc2Cl)c(OC)c1	2937537	FJOPTJMLUKEXAZ-UHFFFAOYSA-N	367.272	5.578	30	50	FKEA	
CCCCCCC[C@@H](CCCC1CCCCC1)C(=O)Nc1ccccc1	100432820	PCSYKUIXTCRYQS-QFIPXVFZSA-N	357.582	7.352	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C(C)C)cc1	1467891	OTWAOWOTRALQGD-UHFFFAOYSA-N	368.484	6.097	30	50	FKEA	
COc1cc2c(cc1/N=C(\S)Nc1ccccc1C)oc1ccccc12	2479261	WNDYCXSHENABIC-UHFFFAOYSA-N	362.454	5.932	30	50	FKEA	aggregator
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC	70455480	VORKGRIRMPBCCZ-UHFFFAOYSA-N	368.646	8.371	30	50	FKEA	biogenic,in-vitro
Clc1ccc(/C=N/CC/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1	4794382	LEQRXQOSITZTTI-VGENTYGXSA-N	374.098	5.838	30	50	FKEA	
CCCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	2271304	RWUFABSTOTXEAV-UHFFFAOYSA-N	360.482	5.798	30	50	FKEA	
Cc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1	2342647	RJPHBHUWNZXADN-FYJGNVAPSA-N	350.491	5.096	30	50	FKEA	
N#Cc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1	678649	HSRGLVMDTKMFHP-UHFFFAOYSA-N	366.779	5.395	30	50	FKEA	
Cc1ccc2sc(-c3ccc(NC4=CC(=O)CC(C)(C)C4)cc3)nc2c1	4614591	NYBPKOGJQIZTJM-UHFFFAOYSA-N	362.498	5.957	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc(Cl)cc1	718217	SSZCUBGNMHKNDH-NRFANRHFSA-N	374.871	5.761	30	50	FKEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1	1467947	YYQJHGLIOGZZJF-UHFFFAOYSA-N	366.468	5.051	30	50	FKEA	
Cc1ccc2c(c1)-c1c(ss/c1=[S+]\C(=O)C(C)C)C(C)(C)N2	3878843	NZLNNEQHIWWIMV-UHFFFAOYSA-N	350.554	5.243	30	50	FKEA	
O=C(/C=C/c1ccccc1)c1nc2ccccc2n1Cc1ccccc1Cl	5401150	TYABNTODLFTRII-CCEZHUSRSA-N	372.855	5.634	30	50	FKEA	
CCOC(=C\C=Nc1ccccc1)/C=C1\Sc2ccccc2N1CC	334157243	MSQCUEZRXBLQCD-RWFQQUSDSA-N	350.487	5.783	30	50	FKEA	
COc1ccc2ccccc2c1/C=N/c1ccc(/N=N/c2ccccc2)cc1	4673261	OSWNSXVQGNRNLG-WINUMHRISA-N	365.436	7.014	30	50	FKEA	
Cc1ccc(Cl)cc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1	4983088	HXDZTQSSEDGQLC-SRZZPIQSSA-N	367.861	5.964	30	50	FKEA	
O=C1/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)Sc2ccccc21	16524242	IGLLRSYOEGZGNL-MKMNVTDBSA-N	352.198	5.231	30	50	FKEA	
CCCCCCCCCCCCCC(=O)N[C@H](C)CCc1ccccc1	97950598	YYMHRJBUBVWTKU-JOCHJYFZSA-N	359.598	6.825	30	50	FKEA	
Cc1cccc(/C=N/Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)c1	170612520	ZGPHOMSSYZYMFY-BUVRLJJBSA-N	352.441	5.360	30	50	FKEA	
C=CCNc1nc(SCc2ccc(C)cc2)nc(-c2ccccc2)c1C#N	4060177	SVFZFHGNVQOSID-UHFFFAOYSA-N	372.497	5.214	30	50	FKEA	
N#CCOc1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@H]3C=CC[C@@H]32)cc1	4825299	TZWZOSFBPJVISV-DOXZYTNZSA-N	371.267	5.722	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccs1	716886	PSELCMHQLBCVRM-QFIPXVFZSA-N	359.494	6.211	30	50	FKEA	
Cc1ccc(/C=C2/C[C@@H](C(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1	253390370	GTZKYGBEJDVTBS-NCBKXCMZSA-N	358.525	6.796	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(Nc2ccc(F)cc2)n2c1nc1ccccc12	1467902	IMAWXCYXRUKTCK-UHFFFAOYSA-N	370.309	5.261	30	50	FKEA	
CCCCCCCCN(CCCCCCCC)CCCCCCCC	6920427	XTAZYLNFDRKIHJ-UHFFFAOYSA-N	353.679	8.370	30	50	FKEA	biogenic
CCOC(=O)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2163907	UQRGFVZIZCBTMJ-PCLIKHOPSA-N	353.421	5.920	30	50	FKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Br)cc1	624327	ZPEQUTHPHFJCSU-SJORKVTESA-N	359.654	5.407	30	50	FKEA	
Cc1ccc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)o1	1857801099	FAXCDVZHMMFRAL-HPWVPADQSA-N	366.545	6.583	30	50	FKEA	biogenic
CC1(C)CC(=O)C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1	1162663	ONHUZHJVYXNEAC-UHFFFAOYSA-N	351.290	5.409	30	50	FKEA	
CCOc1ccc(-c2[nH]/c(=N/N=C/c3ccc(Cl)cc3)sc2C)cc1	4567403	GGBPTSCTZFZTRG-CIAFOILYSA-N	371.893	5.039	30	50	FKEA	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	8214517	QXWKHSSBFQDQPR-UHFFFAOYSA-N	361.570	7.278	30	50	FKEA	biogenic,in-man
CCCCCCCCOc1cc2c(c3ccccc13)-c1ccccc1C2=O	2546380	AOSRFWXDMOWKKK-UHFFFAOYSA-N	358.481	6.791	30	50	FKEA	
O=C1c2ccccc2N[C@@H](c2cccc(Cl)c2)N1N=C1CCCCCC1	4117383	QBZYJWSXYGCSGW-HXUWFJFHSA-N	367.880	5.617	30	50	FKEA	
Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1	4955924	GYYJPQIQHRRVSK-QHCPKHFHSA-N	366.464	5.120	30	50	FKEA	
CC(C)c1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1	5822281	KGAFMKOOYKXLGT-RGVLZGJSSA-N	356.882	5.267	30	50	FKEA	
CCCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC	44145997	APIJHPAXMCKJBY-UHFFFAOYSA-N	368.558	6.130	30	50	FKEA	in-vitro
C=CCCCC[C@@](C)(c1ccccc1)[C@](C)(CCCCC=C)c1ccccc1	71786473	HHNNROSFNCDMKY-HNRBIFIRSA-N	374.612	8.395	30	50	FKEA	
CCCCCCCCCCCCCCCCNc1cccc2ccccc12	73310884	GFXJOXPGAICPDQ-UHFFFAOYSA-N	367.621	8.733	30	50	FKEA	
CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)CC1=O	1234021	GWBHUOCQMLDGIO-UHFFFAOYSA-N	354.277	5.418	30	50	FKEA	
Cc1ccccc1NC(=O)/C(=C/C(=O)c1ccccc1)Nc1ccccc1C	4707144	TUIWLWDAFFDMBB-JWGURIENSA-N	370.452	5.121	30	50	FKEA	
CC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccc2ccccc2c1	245241636	LXKMBZDYNHLGHB-UHFFFAOYSA-N	372.497	5.559	30	50	FKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Cl)cc1	828723	OJTFROUYTDSIIY-BSEYFRJRSA-N	373.883	6.413	30	50	FKEA	
N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1Cl	3133093	HWLLNQSTVSKSEU-UHFFFAOYSA-N	357.265	6.078	30	50	FKEA	
CCCCCc1nc(N)c(C#N)c(-c2ccccc2Cl)c1CCCC	19608446	IHNBRCMXSBZXNF-UHFFFAOYSA-N	355.913	5.931	30	50	FKEA	
Cc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(Cl)c(Cl)c1	4991555	NEXVXVYZVIXKOG-VOTSOKGWSA-N	351.189	5.019	30	50	FKEA	
CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3ccco3)c2)cc1	5123745	TYLOZKGOXYPBDV-FMIVXFBMSA-N	363.438	5.150	30	50	FKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1	6310284	XHMXXKUSRGQUEJ-UHFFFAOYSA-N	368.484	6.144	30	50	FKEA	
O=C1/C(=C/Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cccc(F)c21	13395792	GEPZAISBSMTRKM-ZPBCLNFZSA-N	363.819	5.803	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=C(C)C[C@@H]3[C@H]4CC=C(C(C)=O)[C@]4(C)CC[C@H]32)C1	254762395	FIFCOJHNNZMPQU-NSDZTXGISA-N	370.533	5.396	30	50	FKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccco2)C[C@H]1c1ccccc1	5454454	VZAAVITZXFOXLO-DIWDRYHZSA-N	355.437	6.455	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1ccco1	100693993	RGMFNNIZXFLPPX-UHFFFAOYSA-N	363.586	7.271	30	50	FKEA	
CC1=C(C)C[C@@H]2C(=O)C3=C(C(=O)[C@H]2C1)C1c2ccccc2C3c2ccccc21	100366635	OQKCVEGGYZEAEO-PHZLKFDYSA-N	366.460	5.088	30	50	FKEA	
Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1	2325866320	HGOZDYMBMYVGCL-FQEVSTJZSA-N	370.477	5.568	30	50	FKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)NCCC1=CCCCC1	1140591	XHWZTLOFJJTYGK-UHFFFAOYSA-N	362.498	5.330	30	50	FKEA	
CN1C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)N(C)c2ccccc21	1831645	YTPPWAKXWMUSHZ-UHFFFAOYSA-N	350.506	5.312	30	50	FKEA	
C#CCOc1ccc(CNc2cc(Cl)ccc2C)cc1Br	2838731	XESQMRQTEUYUGD-UHFFFAOYSA-N	364.670	5.035	30	50	FKEA	
N#Cc1cc(C(=O)Nc2cccc(Oc3ccnc4ccccc34)c2)cs1	1875342797	HJRGAILETIURBZ-UHFFFAOYSA-N	371.421	5.213	30	50	FKEA	
CC1(C)CC(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)C1	1452448	RFBPQGAXLAVCKL-UHFFFAOYSA-N	373.246	5.051	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1cccs1	885447	HLKVWOSDISGZTF-NRFANRHFSA-N	360.482	5.606	30	50	FKEA	
CCN(CC)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	4421261	XZENYRSOQDPPAN-NCELDCMTSA-N	357.501	5.574	30	50	FKEA	
CCCCCCCCCCCCOCCCNC(=O)c1ccc(N)cc1	101016630	JSVFJIBHZFKIFN-UHFFFAOYSA-N	362.558	5.326	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccs1	1122240	YIAHGNCCIJAMMU-JOCHJYFZSA-N	359.494	6.102	30	50	FKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)cc1	3122188	HJLFCHNAMMYVAO-JFMUQQRKSA-N	374.356	5.004	30	50	FKEA	
N#CCOc1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@H]3C=CC[C@H]32)cc1	4825294	TZWZOSFBPJVISV-KHYOSLBOSA-N	371.267	5.722	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1cccs1	5068038	ZVLOHQBXAGFJRI-NRFANRHFSA-N	360.482	5.497	30	50	FKEA	
CCOc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1	4819147	UABXTCZUOJQBPM-OUKQBFOZSA-N	360.251	5.046	30	50	FKEA	
C=CCC[C@@H]1C(C(=O)OC)=C(O)C[C@H]2CC[C@H](C)[C@@H](CCC(=C)C)[C@]12C	101141099	WRLVJEYWYFMUQO-YULQKLFDSA-N	360.538	5.983	30	50	FKEA	
N#Cc1ccc(-c2cccs2)nc1SCCCOc1ccccc1	2372122	AQJZQTPFHCGSIF-UHFFFAOYSA-N	352.484	5.243	30	50	FKEA	
CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	2575024	QTWMXGHFXBQNEJ-UHFFFAOYSA-N	372.690	5.850	30	50	FKEA	in-vitro
N#Cc1c(NCc2ccccc2)ccnc1SCc1ccc(Cl)cc1	19595387	YGJKHCQUBWPQSN-UHFFFAOYSA-N	365.889	5.511	30	50	FKEA	
O=C(/C=C/c1ccccc1F)c1ccc(NC(=O)c2ccccc2F)cc1	5514451	NCFYQTUPXTZSBP-SDNWHVSQSA-N	363.363	5.113	30	50	FKEA	
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C	95707723	PDFSXHZXNZCKNF-UHFFFAOYSA-N	354.134	5.170	30	50	FKEA	in-vitro
CCCCCCCCCC(=O)O[C@@H](C)COC(=O)CCCCCCCC	101683493	BBPQTYSGBCCALB-FQEVSTJZSA-N	370.574	6.353	30	50	FKEA	
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccc(Cl)cc2)o1	19912776	COJISDZWLLPVIG-UHFFFAOYSA-N	369.848	5.013	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(C)=O	59725401	AWYRDXDPCQRJHE-UHFFFAOYSA-N	368.646	8.371	30	50	FKEA	biogenic
C=C[C@@H]1Oc2ccccc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2	662819	LJKUYZCJHAKODU-IBGZPJMESA-N	351.490	5.312	30	50	FKEA	
CCCCCCCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	2168750	JVFSSZJROUJXJD-LKUDQCMESA-N	351.534	7.265	30	50	FKEA	
C/C(=C\C(=O)c1ccc2ccccc2c1)Nc1ccc(OC(F)(F)F)cc1	100914543	JQNLORURPVGCPO-WYMLVPIESA-N	371.358	5.937	30	50	FKEA	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc[nH]3)C[C@@H]12	1857524735	XQGICSGOYOKZIM-SAKDAEMKSA-N	351.534	6.010	30	50	FKEA	
Cc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1	2324737	AVZNIVXABVXAMP-FYJGNVAPSA-N	350.491	5.096	30	50	FKEA	
CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1	6845543	XJGZGUSMZSXHJI-UHFFFAOYSA-N	354.582	5.869	30	50	FKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C	100049734	WWVIUVHFPSALDO-UHFFFAOYSA-N	368.650	6.316	30	50	FKEA	
CC(C)[Si](C#Cc1ccc(C#C[Si](C)(C)C)cc1)(C(C)C)C(C)C	169982873	XOYNIANNDRVRGV-UHFFFAOYSA-N	354.686	6.485	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1	4807962	HSRMMPPADSJUPO-DTQAZKPQSA-N	367.448	5.594	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccccc1C(C)=O	100970365	DVQWRZLUTHIONE-UHFFFAOYSA-N	360.582	7.749	30	50	FKEA	
COc1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1Cl	1231264	BJJLTNARJMUBNT-YBFXNURJSA-N	368.841	5.938	30	50	FKEA	
Clc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(Cl)c1	2133871	NQVCMFKHWIUQBI-YDZHTSKRSA-N	356.252	6.323	30	50	FKEA	
N#Cc1c(SCCCF)nc(-c2ccc(Cl)cc2)c2c1CCCC2	4049785	YGLYIMPIHQRJDF-UHFFFAOYSA-N	360.885	5.604	30	50	FKEA	
CCCC(=O)C1=C(O)CC[C@@H](c2cccc(Oc3ccccc3)c2)C1=O	13136480	AOCGAHGKKACNRH-SFHVURJKSA-N	350.414	5.107	30	50	FKEA	
C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccs1	2395602	SJGMTCOWTSSXQV-UHFFFAOYSA-N	363.511	5.638	30	50	FKEA	
CCCCCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C	3121712	WAXUBJCBNWGLIX-KNQAVFIVSA-N	364.533	6.326	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	4665053	SKXJSFJKOBHEDD-WUKNDPDISA-N	364.448	5.744	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O	56897710	MHQJUHSHQGQVTM-VHEBQXMUSA-N	368.558	6.432	30	50	FKEA	in-man
CC1(C)CC(=O)C2=C(C1)[C@H](c1cccnc1)Nc1ccc3ccccc3c12	1154755	IRXLOOHPFLBWHK-QHCPKHFHSA-N	354.453	5.544	30	50	FKEA	
CCN(CC)CC#CCN1c2ccccc2Sc2ccc(Cl)cc21	1742363	ZCDCCGCDGVHTBN-UHFFFAOYSA-N	356.922	5.288	30	50	FKEA	
COc1ccc(OC)c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	4989607	CVZBMHMYCZSSDL-UFWORHAWSA-N	359.640	5.110	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	6920380	QZZGJDVWLFXDLK-UHFFFAOYSA-N	368.646	8.673	30	50	FKEA	endogenous,in-man
C=C[C@@H]1[C@H](C(C)C)CC[C@]1(C)C[C@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](C)CC[C@]132	71786209	WJZBFDUFCBPPMR-NGBWJPMMSA-N	356.594	6.673	30	50	FKEA	
O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1N=Cc1ccccc1	256004867	UPFYKBWFAKMLPV-UHFFFAOYSA-N	350.421	5.065	30	50	FKEA	
C=CCn1c(SCc2ccccc2)nnc1-c1cc2ccccc2cc1O	12379155	WRVSDYNOUZQYNQ-UHFFFAOYSA-N	373.481	5.282	30	50	FKEA	
CCCCCCCCCCCCCCCCCNC(=O)NCCCC	97950842	NVLKLEQWSPDNAT-UHFFFAOYSA-N	354.623	6.957	30	50	FKEA	
C=CCCCCCCCCC[C@](C)(O)[C@@](C)(O)CCCCCCC=C	38275874	WEXLASWXKYTSLT-GOTSBHOMSA-N	352.603	6.712	30	50	FKEA	
CCCCCCCCCCCCCCCCCC[C@@H](C)C1CCCCC1	100307812	JKGLILLLSMITKV-RUZDIDTESA-N	364.702	9.854	30	50	FKEA	biogenic
C#Cc1cccc(Nc2nc3ccccc3nc2Nc2cccc(C#C)c2)c1	725343282	SCUPZFSEJFWQIS-UHFFFAOYSA-N	360.420	5.080	30	50	FKEA	
COc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)C[C@@H](C)C2	9358462	XVKMRMSNVWXMLT-ZSEKCTLFSA-N	351.471	5.207	30	50	FKEA	
Cc1ccccc1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S	4368357	RTSJTKNLKKILKL-FYJGNVAPSA-N	350.491	5.096	30	50	FKEA	
CC(/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S)=C\c1ccccc1	5828308	KFFLDGCWIGVHPU-SUZRTUOYSA-N	354.866	5.198	30	50	FKEA	
C(=N/c1nc(-c2ccccc2)cs1)\Nc1nc(-c2ccccc2)cs1	12615689	HXQLRGUCFWAFSZ-UHFFFAOYSA-N	362.483	5.706	30	50	FKEA	
Cc1ccc(S(=O)(=O)OC(C23CCC(CC2)C3)C23CCC(CC2)C3)cc1	4569132	ZMVHHZOZVNJAPW-UHFFFAOYSA-N	374.546	5.230	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOCc1ccccn1	78368808	CIMKFNVBRHPSRA-UHFFFAOYSA-N	361.614	7.860	30	50	FKEA	
CC(C)(C)c1cc(C(=O)Oc2ccc(C#N)c(C#N)c2)cc(C(C)(C)C)c1	1839340	ZYGDDXCWNNBQIL-UHFFFAOYSA-N	360.457	5.244	30	50	FKEA	
O=C1C(=Cc2ccc(CCCCc3ccccc3)cc2)C(=O)c2ccccc21	2279359	WJVABYVSXSZVCJ-UHFFFAOYSA-N	366.460	5.715	30	50	FKEA	
CCC[C@H]1CCc2c(sc(NC(=O)Nc3ccc(C)cc3)c2C#N)C1	2761738	YMXNPNFISDQCJK-AWEZNQCLSA-N	353.491	5.477	30	50	FKEA	
O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1	12468241	WTSNADCCDZTFBO-JXAWBTAJSA-N	358.828	5.640	30	50	FKEA	aggregator
CC(C)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	5206325	ZTUJLQQOORBJKS-UFFVCSGVSA-N	351.328	5.183	30	50	FKEA	
CC(C)N1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	20470084	VELSVGPILUXABZ-ZFYQWLEYSA-N	369.508	5.559	30	50	FKEA	
CCN1/C(=C\C(C)=Nc2ccccc2)Oc2ccc(-c3ccccc3)cc21	334157153	KQMVUWZYZZFEPU-QWBXMTHOSA-N	354.453	6.206	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2ccccc2)c1	4029885	QKVNVAKERKBFNH-NTCAYCPXSA-N	372.420	5.119	30	50	FKEA	biogenic
CCCCCCCCCCCCS(=O)(=O)C[C@H](O)c1ccccc1	98002680	JMHNJKJFQXEXDH-FQEVSTJZSA-N	354.556	5.056	30	50	FKEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1cc(Cl)ccc1Cl	998677	OTUOEXYWIFDSTO-UHFFFAOYSA-N	360.240	5.005	30	50	FKEA	
O=C1CC[C@@H](C(O)=Nc2nc3ccccc3n2C2CCCC2)c2ccccc21	328794244	BIYZMTQOIKSGII-GOSISDBHSA-N	373.456	5.500	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl	100441681	YDIRLBYLEAKCFI-UHFFFAOYSA-N	372.380	7.633	30	50	FKEA	
CC(C)COc1ccc(CSCC/N=C(/S)Nc2ccccc2)cc1	13482602	OTPPBOJXCGXHOD-UHFFFAOYSA-N	374.575	5.353	30	50	FKEA	
O=C1C(O)=C([C@H]2CC[C@@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21	116473771	KUCQYCKVKVOKAY-CTYIDZIISA-N	366.844	5.505	30	50	FKEA	fda
COCc1cccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)c1	2050025033	OVKAYTGYKFIXPS-UHFFFAOYSA-N	369.424	5.125	30	50	FKEA	
CCOc1nc(-c2ccccc2Cl)cc(-c2ccccc2OC)c1C#N	2546811	KVPZBJOZQKWPBS-UHFFFAOYSA-N	364.832	5.348	30	50	FKEA	
C=CCCCCCCCC[C@@](C)(O)[C@](C)(O)CCCCCCCCC=C	71786769	HEVRETGKDNZZFP-DNQXCXABSA-N	366.630	7.102	30	50	FKEA	
O=C(Cc1cccc(F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	4809644	DXKRECYGEDTTFM-UHFFFAOYSA-N	365.248	5.045	30	50	FKEA	
Brc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)s1	100034049	DOIJHLJQBYSPEP-XXKASZFSSA-N	370.275	6.677	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1c(C)cc(C)cc1C	100970877	CANJSYOTQJYHAL-UHFFFAOYSA-N	373.625	8.032	30	50	FKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@]21C	253596321	PWZUUYSISTUNDW-JYSSUKAJSA-N	364.529	5.228	30	50	FKEA	
O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(-c2ccccc2)cc1	2565258	KGLFNAPNFZFOGX-UHFFFAOYSA-N	374.463	5.830	30	50	FKEA	
Fc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1	4595643	BZJBHNDEROHVMG-PCLIKHOPSA-N	368.415	5.396	30	50	FKEA	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	254705787	CGEVFSWVWBKTII-DCWRPJNESA-N	370.621	7.351	30	50	FKEA	
N#Cc1cc(Oc2ccc(OCc3ccccc3)cc2)nc2ccccc12	1109274	OCRUHJXGWNCEGU-UHFFFAOYSA-N	352.393	5.478	30	50	FKEA	
C#CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OCC	2837713	XCQRLOMMKRYBEC-UHFFFAOYSA-N	364.272	5.325	30	50	FKEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1-c1ccccc1	2873017	IQWWOYMWELPLSO-UHFFFAOYSA-N	367.448	5.365	30	50	FKEA	
FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cc1	4085203	MYQUBZRSPZJQTF-SRZZPIQSSA-N	356.224	5.283	30	50	FKEA	
CCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)nc(C)c2C)cc1	4595678	KZQKDQFCBSXOOT-LFVJCYFKSA-N	374.488	5.385	30	50	FKEA	
CCCCCCCCCCCCCCCCNC(=O)C(=N\O)/C(C)=N/O	100167136	MJBWYKVZOGNINL-YLRGQORSSA-N	369.550	5.264	30	50	FKEA	
O=C(/C=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1	2309867	NAUSTZPCBKNJMN-BQYQJAHWSA-N	360.162	5.821	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	18107200	CDXSQFDGKAZEGS-CLOONOSVSA-N	366.464	5.666	30	50	FKEA	
Cc1ccc([C@H]2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1	3052283	LXKPGGNZOJHLPL-JOCHJYFZSA-N	371.505	6.223	30	50	FKEA	
C[C@@H]1CCC[C@@H](C)N1CC#CCCCCC#CCN1[C@H](C)CCC[C@H]1C	245247575	WHEUQNRQTPXCSA-MOUTVQLLSA-N	356.598	5.079	30	50	FKEA	
O=C1/C(=C\c2ccccc2)C[C@H](c2ccccc2)C/C1=C\c1ccccc1	252513070	XCSPXKBOXDATRB-HFVPODGJSA-N	350.461	6.300	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	642079	AWYKAOYJOQIVKI-BRWVUGGUSA-N	352.474	5.655	30	50	FKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccccc2)C[C@@H]1c1ccccc1	3621162	AOZWQSXUEOMDJS-SDGJFRJFSA-N	365.476	6.862	30	50	FKEA	
CCCCCCCCCCCCCCCC/C=C/[C@H](CC(=O)O)C(=O)O	60073117	GYTGJCPXNGAJFT-CECJQHFESA-N	368.558	6.590	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(CC)(CC)NC=O	101016414	JAZZCZWEUKZQOO-UHFFFAOYSA-N	353.635	7.553	30	50	FKEA	
O/N=C1\C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1Cc1ccccc1	245311371	ODMJIIJUJAYBCI-XEQYNUEHSA-N	356.469	5.151	30	50	FKEA	
FC(F)(F)c1cccc(N=C/C=C/Nc2cccc(C(F)(F)F)c2)c1	252428173	RZUIQNCSIZJPGE-UMMKHGEVSA-N	358.285	6.052	30	50	FKEA	
N#Cc1nc(-c2ccccc2)oc1NCCCCCCCCCCC(=O)O	334161813	FWHNIKSVEDGKIC-UHFFFAOYSA-N	369.465	5.221	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccc(F)cc1	1026903	GDLZQVRNCWCGGR-QHCPKHFHSA-N	372.443	5.683	30	50	FKEA	
C[C@@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349696	QJKBUSGUNXZSRG-NWHGDEGASA-N	358.566	5.543	30	50	FKEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)cc1	5753140	PPIHIKDLCHVTQY-WUKNDPDISA-N	364.448	5.744	30	50	FKEA	
CC(C)(C)c1ccc(N=Cc2cccc(Br)c2)c([N+](=O)[O-])c1	254672020	YWBDOYJXCIWBRP-UHFFFAOYSA-N	361.239	5.405	30	50	FKEA	
Cc1ccc([C@H](/N=C(/O)COc2ccc3c(c2)CCC3)c2ccccn2)cc1	328591418	LYPNSJDGWXGKKN-DEOSSOPVSA-N	372.468	5.004	30	50	FKEA	
CCCCCCCCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	2165529	XYYQQTISXIFANP-UHFFFAOYSA-N	350.717	6.726	30	50	FKEA	
CC[C@@H]1CCCCCCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104277600	IVBLOBJPGRVNFF-DZTQIWHNSA-N	362.430	5.432	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253527969	XYGMEFJSKQEBTO-UTAXKZHSSA-N	364.913	5.017	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1	253501618	OVKSHCIVDWZSJD-AWAJNRRBSA-N	371.521	5.267	30	50	FKEA	biogenic
Oc1ccc(Br)cc1/C=N/n1c2ccccc2c2ccccc21	1881716	RYKVXAXJRLHLIL-CIAFOILYSA-N	365.230	5.145	30	50	FKEA	
CC(C)c1ccc(/C=N/c2ccc(/N=C/c3ccc(C(C)C)cc3)cc2)cc1	2165956	UKSZYLXLIVVNAI-XUIWWLCJSA-N	368.524	7.435	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1	6174185	DONOKKAOWOSMFX-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
N#C[C@H](Nc1ccc(N[C@@H](C#N)c2cccs2)cc1)c1cccs1	6565635	UPDPIIDFONCPTE-HOTGVXAUSA-N	350.472	5.163	30	50	FKEA	
CC(C)(C)C1CCC(C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	2762078	YQCLOAOYNDWGSG-UHFFFAOYSA-N	358.551	5.680	30	50	FKEA	
Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C#N)c1-c1ccccc1	685877	KOWSXXWTPSGJOY-UHFFFAOYSA-N	367.861	5.893	30	50	FKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1	995997	BUWOPXQBUGEAJA-NSHDSACASA-N	374.456	5.301	30	50	FKEA	
CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1	4828269	SPSOKTCJPLYTKX-AWNIVKPZSA-N	363.438	5.150	30	50	FKEA	
CCN(CC)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N	20387930	UJGSFZGTYSLTAW-UHFFFAOYSA-N	353.775	5.139	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253498987	YFMSIVMSEGIVCP-FGJQYSIRSA-N	358.522	5.086	30	50	FKEA	biogenic
Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)c1	655655	JMGYMTPWXNAQKQ-RBBKRZOGSA-N	369.464	5.037	30	50	FKEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Br)c(Cl)c1	5042044	JBTWEWXUPWVGBT-VQHVLOKHSA-N	354.631	5.203	30	50	FKEA	
O=C1/C(=C/c2ccc(Cl)cc2)CCCC/C1=C\c1ccc(Cl)cc1	4118677	UCSHRMNXAAOYQG-HBKJEHTGSA-N	357.280	6.604	30	50	FKEA	
CCCCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	100398605	BIMIEBMZQZLFKK-RGNLNWCXSA-N	350.506	5.831	30	50	FKEA	
C=CCNc1nc(SCc2ccccc2)nc(-c2ccc(C)cc2)c1C#N	4042137	DDZHOYUVKIRERG-UHFFFAOYSA-N	372.497	5.214	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1	4159724	ZVXNLUOEWFXBCO-PKNBQFBNSA-N	371.205	5.744	30	50	FKEA	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1	5050048	DPGVSZJEMNJLBU-WUKNDPDISA-N	350.421	5.435	30	50	FKEA	
O=[N+]([O-])c1cc(/N=C/c2ccc(OCc3ccccc3)cc2)ccc1Cl	2156228	DXYSODTXGRWXPB-LPYMAVHISA-N	366.804	5.578	30	50	FKEA	
CS/C(=N/c1ccccc1)N1CCCC[C@H]1C(=O)c1ccc(Cl)cc1	4795629	PUTCSZNEOPPYLF-LQTLECTNSA-N	372.921	5.428	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(ccc3ccccc13)N2	5050670	ZYWNEPVFIQCDIC-OAQYLSRUSA-N	370.408	5.313	30	50	FKEA	
Cc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)c2nc3ccccc3o2)cc1	12614898	BOCQFLUBLFRAHM-XMHGGMMESA-N	373.839	6.213	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C	95785914	CJSPFDQEYQBDNN-UHFFFAOYSA-N	368.646	8.227	30	50	FKEA	in-vitro
Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1	2325866321	HGOZDYMBMYVGCL-HXUWFJFHSA-N	370.477	5.568	30	50	FKEA	
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)c(Cl)c1	2324785	JHGWJTMLCFEUFR-GIJQJNRQSA-N	355.294	5.177	30	50	FKEA	
COc1ccc(-c2cc(C3CC3)nc(SCc3ccccc3)c2C#N)cc1	4754942	KETGGHHFAMTTHY-UHFFFAOYSA-N	372.493	5.799	30	50	FKEA	
Clc1cccc(/N=C/c2ccc(/C=N/c3cccc(Cl)c3)cc2)c1	17060133	QIQBHBGMPIPHJE-RNIAWFEPSA-N	353.252	6.495	30	50	FKEA	
CCCCCCCCCCCCCCCCCCC(=O)c1ccccc1	100005499	WTWRNRBSHQDWMY-UHFFFAOYSA-N	358.610	8.521	30	50	FKEA	in-vitro
Clc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1Cl	2133901	YHSUQKADQCTZIR-YDZHTSKRSA-N	356.252	6.323	30	50	FKEA	
N#C/C(=N/Nc1cccc(C(F)(F)F)c1)c1nc(-c2ccccc2)cs1	5008628	GYSXFOOKGLKFLK-MYYYXRDXSA-N	372.375	5.169	30	50	FKEA	
CCCCCCCCCCCCCCCCN1CCC(C(N)=O)CC1	100815755	NWYCAWMQTGJHSF-UHFFFAOYSA-N	352.607	5.665	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	18276644	GYJVSRHQFCTWSW-HOYKHHGWSA-N	367.452	5.061	30	50	FKEA	biogenic
Cc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	870006	UQZWWSOLJKTNRS-DEOSSOPVSA-N	368.480	5.853	30	50	FKEA	
CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1	20617807	OURIUSQIWKKBAX-DYESRHJHSA-N	371.521	5.311	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C(C)=NO)[C@@]4(C)CC[C@H]32)C1	261361252	RXZQACCASWKYSX-WCLRYEMNSA-N	373.537	5.347	30	50	FKEA	
O/N=C1/CCCCCCC2CCC(CCCCCCc3ccc1cc3)CC2	4788033	IDVIXJOLGUWQFZ-QPLCGJKRSA-N	369.593	7.519	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1cccc(C)c1C	5101605	ICXKVZXYWIRPON-WYMLVPIESA-N	372.464	5.787	30	50	FKEA	
Cc1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2[Si](C)(C)C(C)(C)C	169794305	FQXNYVOXEXUDAN-UHFFFAOYSA-N	371.406	5.102	30	50	FKEA	
Clc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2Cl)cc1	18251810	PZGVNFWUAIWZMQ-RNIAWFEPSA-N	353.252	6.495	30	50	FKEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(C)C)cc1	636682	UWCZWTUKOGOTBQ-UHFFFAOYSA-N	369.464	5.680	30	50	FKEA	
N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1	1404380	LASSFCFOIMJPCQ-UHFFFAOYSA-N	358.182	5.491	30	50	FKEA	
N#Cc1ccc(Cl)c(NC(=O)c2cc3ccccc3c3cccnc23)c1	225465228	MTRFOXDKINVVSW-UHFFFAOYSA-N	357.800	5.165	30	50	FKEA	
COc1cccc(-c2onc3ccc(C(=O)/C=C/c4ccc(C)cc4)cc23)c1	4072828	MMXLWWZPYKFHQF-JLHYYAGUSA-N	369.420	5.708	30	50	FKEA	
CC(/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S)=C\c1ccccc1	5789129	ASLMHVHAXVPAEP-TVXDCWTGSA-N	354.866	5.198	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1	101014042	NXEDGJRDJCXVLE-UHFFFAOYSA-N	350.974	8.004	30	50	FKEA	
N#Cc1c2c(c(Nc3ccc(Cl)cc3)n3c1nc1ccccc13)CCCC2	1241208	KVGHMXCQKBILTM-UHFFFAOYSA-N	372.859	5.635	30	50	FKEA	
CSc1nc(Sc2ccc(Cl)cc2)c(C#N)c(-c2ccccc2)n1	1387640	OWEMJFMTZNWXMN-UHFFFAOYSA-N	369.902	5.542	30	50	FKEA	
COc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Br)c1	4499592	ALKGSIKAVJOKJZ-QGMBQPNBSA-N	359.050	5.515	30	50	FKEA	
CC1(C)C=C2C(=C(O)C[C@H](c3ccc4ccccc4c3)C2(C#N)C#N)C(=O)C1	22034804	YOGXXYBSWOPOIK-GOSISDBHSA-N	368.436	5.098	30	50	FKEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccccc2OCC)oc1C	67677417	PWHZXSSQCSSHGB-SJLPKXTDSA-N	352.478	5.144	30	50	FKEA	
O=C1/C(=C/c2ccc3ccccc3c2)CCC/C1=C\c1ccc2ccccc2c1	4547250	ATBOLDOYGLNRHD-BFNWXZRRSA-N	374.483	7.213	30	50	FKEA	
CC[C@@H]1OCCC[C@@H]1/C(O)=N/[C@@H](C)c1ccc(-c2csc(C)n2)cc1	330247045	LNTQWFXQBHLQLF-IXDGSTSKSA-N	358.507	5.341	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cccnc1	13328761	GFJFECPNXKFVMZ-UHFFFAOYSA-N	374.252	5.241	30	50	FKEA	
Clc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2Cl)cc1	17109648	NUJUHUQSYKOLAT-RNIAWFEPSA-N	353.252	6.495	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\C1CCCCC1	245227969	UBVDQPPYMIRBTH-OYUPSZCNSA-N	355.610	7.193	30	50	FKEA	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257350246	VXKSEYDZMNUMAZ-OHTDGSLOSA-N	374.565	5.268	30	50	FKEA	
Cc1sc(Nc2ccc(C#N)cc2)nc1-c1ccccc1Br	1875341254	MNJNOMGXPSKDMR-UHFFFAOYSA-N	370.275	5.496	30	50	FKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc4ccccc4c3)cs2)cc1	4996511	KSYZANUNZOZMQP-LPYMAVHISA-N	359.454	5.418	30	50	FKEA	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1	8684770	NCWZIVGNXOOUHR-UNMCSNQZSA-N	369.464	5.037	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCc1nc2ccccc2o1	97943419	JVMNXTSNLYVKNR-MDZDMXLPSA-N	355.566	8.018	30	50	FKEA	
C=CCCCCCC12C=C[C@H]3[C@H](C=C1)C3(CCCCCC=C)S2(=O)=O	101083480	NRIQSYHKIXTDGL-PHZLKFDYSA-N	360.563	5.537	30	50	FKEA	
CCCCCCCC(=O)Nc1ccc(Oc2ccccc2)c2cccnc12	1875341249	MJMYICJKLBCRRU-UHFFFAOYSA-N	362.473	6.326	30	50	FKEA	
CCCC[S@@](=O)c1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N	4977936	ZPOMALVSSRMCEE-MHZLTWQESA-N	374.509	5.503	30	50	FKEA	
C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	55459542	DPZXORLWNADUGH-KHGIDLIESA-N	363.288	5.481	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC	85659321	WFZQLUSOXHIVKL-VAWYXSNFSA-N	366.630	8.147	30	50	FKEA	
C=CCOc1c2cccc1-c1ccccc1OCOCOc1ccccc1-2	4557281	IKTWWBRPYQUOHS-UHFFFAOYSA-N	360.409	5.288	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Cl)ccc1O	5137843	ZGCQIVNSGNSKBU-FQEVSTJZSA-N	368.864	5.268	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=C(C)C[C@H]4[C@@H]3CC[C@H]2C1	96336271	PPEIBJONECDUEC-KMSQBDAYSA-N	370.533	5.396	30	50	FKEA	
C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	101652067	DPZXORLWNADUGH-ALICBKBLSA-N	363.288	5.481	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	250522895	MZWRIOUCMXPLKV-ZEIRANRYSA-N	356.506	5.006	30	50	FKEA	biogenic
CCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	100311348	WYSZDBDWXPAHDS-UHFFFAOYSA-N	363.545	7.525	30	50	FKEA	in-vitro
C=CCCCC[C@@](C)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1	45074591	MSWMRTOGZSGSFI-SANMLTNESA-N	370.536	6.627	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O	60125195	RPGJJWLCCOPDAZ-OAQYLSRUSA-N	356.591	6.864	30	50	FKEA	biogenic,in-vitro
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccco1	2522422	SILVAPRIMHJLJO-UHFFFAOYSA-N	366.273	5.323	30	50	FKEA	
C[C@H]1CCc2c(sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)C1	4651315	OJRBZCMBHTXEGX-QRYOHXEKSA-N	368.546	5.290	30	50	FKEA	
C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)c1ccc2nc(C3CC3)oc2c1	12707376	COYCEQZXAMSSTF-OALUTQOASA-N	364.489	5.611	30	50	FKEA	
Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)c1	19720747	JMGYMTPWXNAQKQ-UNMCSNQZSA-N	369.464	5.037	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]2C1	254045252	GBSGMSKNTLPLQF-PYWOCQGFSA-N	356.506	5.006	30	50	FKEA	
Cc1ccc2nc(-c3cc(/N=C/c4ccccc4O)ccc3Cl)oc2c1	711568	LWBWOVLZVRAPKG-FSJBWODESA-N	362.816	5.913	30	50	FKEA	
CCc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccc(C)cc2)c1C#N	13327801	DNTLJFRFLQTDIW-UHFFFAOYSA-N	365.458	5.015	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	18107050	KUWZVOVLTONVDL-WAIKUNEKSA-N	356.425	5.259	30	50	FKEA	
Clc1nc2sccn2c1/C=N/c1ccc(Oc2ccccc2)cc1	100334803	JPZNYKRUEKWCDI-UDWIEESQSA-N	353.834	5.592	30	50	FKEA	
CCCCC/C(O)=N/Cc1cccc2c1CCCN2C(=O)OC(C)(C)C	328592991	WUQFITNLOUHOMA-UHFFFAOYSA-N	360.498	5.411	30	50	FKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(F)cc1	828717	GZCWTSSLHJRBAM-LFPIHBKWSA-N	357.428	5.898	30	50	FKEA	
N#Cc1c2ccccc2c2nc(-c3ccccc3)c3cc(Cl)ccc3n12	755636	MUUZBGULFACVEX-UHFFFAOYSA-N	353.812	5.833	30	50	FKEA	
COc1cccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1	867275	OOYALMXMMJZBTE-QHCPKHFHSA-N	371.461	5.562	30	50	FKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)c1	2553826	PQXKEHSBOURJJR-HYARGMPZSA-N	374.469	5.042	30	50	FKEA	
N#Cc1c(N)nc2c(c1-c1cccc(F)c1)CCCCCCCCCC2	34941386	GLTPHKFHPRQASK-UHFFFAOYSA-N	351.469	5.561	30	50	FKEA	
Cc1cc(C#N)cc(C)c1Oc1cc(Cl)cc(Nc2ccc(C#N)cc2)c1	52507833	GOFGCEQUUWDIAH-UHFFFAOYSA-N	373.843	6.236	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNC1=NCCCCC1	101012452	CWYQTCLHJIHUFZ-UHFFFAOYSA-N	364.662	7.810	30	50	FKEA	
CN1C=C/C(=C\C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc21	201753597	MVGRUVDOIVFORZ-CPNJWEJPSA-N	373.540	6.488	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2[C@@H]1CC=CCC1	1174656	SYWQMVMLEWSURB-CMJOXMDJSA-N	358.485	5.528	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO	8214395	VBICKXHEKHSIBG-HXUWFJFHSA-N	358.563	5.144	30	50	FKEA	endogenous,in-man
C#CCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21	257373228	RKDQWRHPGOTXAP-UHFFFAOYSA-N	355.505	5.167	30	50	FKEA	
Cc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	1086348	MPOFAOWBWVNNEE-VWLOTQADSA-N	367.492	6.458	30	50	FKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OC)cc1	100971458	UVNUMXHTNGBWFB-UHFFFAOYSA-N	364.555	5.429	30	50	FKEA	
COc1ccc(C2=NN([C@H](C#N)c3ccccc3)[C@H](c3ccccc3)C2)cc1	229952581	NICFVRWXZKCOGL-BJKOFHAPSA-N	367.452	5.111	30	50	FKEA	
N#Cc1ccc(NCC2(c3ccc(Br)cc3)CCCC2)c(F)c1	2325817650	JLUBBQWEBXAXJG-UHFFFAOYSA-N	373.269	5.384	30	50	FKEA	
N#Cc1c(/N=C/c2ccccc2O)oc(-c2ccccc2)c1-c1ccccc1	1500808	GAHOUYSUNLWMCG-WGOQTCKBSA-N	364.404	5.941	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccn1)Nc1ccc3ccccc3c12	795546	ZZUVXCJSZXNZHJ-QHCPKHFHSA-N	354.453	5.544	30	50	FKEA	
N#Cc1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(Cl)cc1	17073724	JTMWUVWKJGFMAP-UHFFFAOYSA-N	356.809	5.332	30	50	FKEA	
Cc1cccnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1	65508532	LXIYTCCRVIEYTF-UHFFFAOYSA-N	364.452	5.035	30	50	FKEA	
O=C1/C(=C/Nc2ccccc2[N+](=O)[O-])[C@@H](c2ccccc2)c2cccc(F)c21	13397098	ZWNOUSSCOSFKCT-YFIXDKARSA-N	374.371	5.058	30	50	FKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1	5669428	QATAIUDEXVGNNO-CIAFOILYSA-N	370.909	5.441	30	50	FKEA	
CCCCCCCCCCCCNC(=O)Oc1cccc2cccnc12	100813217	YTOSUCUTCNXIPK-UHFFFAOYSA-N	356.510	6.244	30	50	FKEA	
C=C(C)Cn1c(S[C@@H](C)c2cc(F)ccc2F)nnc1-c1ccncc1	123349729	KRQLUOUDMCLQHJ-ZDUSSCGKSA-N	372.444	5.048	30	50	FKEA	
CCCCOc1ccc(/C=N/Nc2cc(-c3ccccc3)nc(C)n2)cc1	4595527	XAKHVBQFRWZHTH-XQNSMLJCSA-N	360.461	5.077	30	50	FKEA	
C[C@@H]1CCc2c(sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)C1	4651314	OJRBZCMBHTXEGX-ZHHULCEESA-N	368.546	5.290	30	50	FKEA	
Cc1cc(C)c(C(=O)/C=C/c2c3ccccc3cc3ccccc23)c(=O)[nH]1	4946929	LOBUPBHQMNIYOZ-VAWYXSNFSA-N	353.421	5.194	30	50	FKEA	
N#Cc1cccc(CSc2oc(-c3cccc4ccccc34)nc2C#N)c1	170623857	BNIUNBWEGNYDLS-UHFFFAOYSA-N	367.433	5.530	30	50	FKEA	
c1ccc(C(=NN=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	1593919	VQSIVLYYQQCXAF-UHFFFAOYSA-N	360.460	5.977	30	50	FKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3cccc(Br)c3)o2)c1	5569139	CYZBOKURPLTBAF-YBFXNURJSA-N	371.190	5.368	30	50	FKEA	
CCCCCCCCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	59706056	IUEBGTPEQHNPFM-JXAWBTAJSA-N	350.419	5.432	30	50	FKEA	
C[C@@H]1CCc2c(sc(/N=C/c3ccc(-c4cccs4)s3)c2C#N)C1	705020	ZUXDMXPEIZYFKM-KIHMUJGBSA-N	368.552	6.285	30	50	FKEA	
Cc1ccc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	1226278	GNLVRSGTBKDYQA-FQEVSTJZSA-N	354.405	5.018	30	50	FKEA	
Cc1ccc(-c2nc(C(=O)N(c3ccc(C#N)cc3C)C3CC3)cs2)cc1	134185293	WWDUBUYWLPDOPD-UHFFFAOYSA-N	373.481	5.108	30	50	FKEA	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C#N	2543662	QRJMCXFISFQYCC-UHFFFAOYSA-N	372.211	5.081	30	50	FKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1	6783365	FSRMVGCGECPSGS-UHFFFAOYSA-N	354.457	5.754	30	50	FKEA	
CC(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1199600	SZCDTLIWDDSRDB-SANMLTNESA-N	367.492	6.637	30	50	FKEA	
C=C[C@]1(C)C[C@H]([C@]2(C)C3=C(CC[C@H]2C)CCC32SCCS2)OC1=O	71786186	HIXVLAPRLADCMJ-SVYNMNNPSA-N	364.576	5.197	30	50	FKEA	
C[C@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349695	QJKBUSGUNXZSRG-IQUIOBGBSA-N	358.566	5.543	30	50	FKEA	
COc1ccccc1C(=O)C[C@@H](c1c(Cl)cccc1Cl)C(C#N)C#N	624380	QURJSORFVMIHQM-CQSZACIVSA-N	373.239	5.022	30	50	FKEA	
Clc1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)c(Cl)c1	4060774	AJDSKVDGUMJXCF-YDZHTSKRSA-N	371.267	6.018	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc(F)cc1	4866480	RINFVRZMDZRFMV-RMKNXTFCSA-N	361.199	6.289	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(C(C)=NO)=CC[C@H]32)C1	261361251	RXZQACCASWKYSX-UTQHMRIFSA-N	373.537	5.347	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	5218488	SEZVJXPVOYOLDG-XMMPIXPASA-N	374.528	6.340	30	50	FKEA	
O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Br)cc2)o1	939877	CVEHDJSOKNCPOW-FIFLTTCUSA-N	369.214	5.598	30	50	FKEA	
CCc1ccccc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C	977463	WTRGTBXZUKQURX-UHFFFAOYSA-N	355.437	5.119	30	50	FKEA	
CCCCCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C	3121714	WAXUBJCBNWGLIX-DENIHFKCSA-N	364.533	6.326	30	50	FKEA	
C=CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1	5481519	GRNWXMZPIGUQMJ-UHFFFAOYSA-N	362.564	5.784	30	50	FKEA	
COc1ccc(C2=NN([C@@H](C#N)c3ccccc3)[C@H](c3ccccc3)C2)cc1	4698794	NICFVRWXZKCOGL-ZEQRLZLVSA-N	367.452	5.111	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2	672446	IJMYVYYYYRIKRS-NRFANRHFSA-N	366.892	5.870	30	50	FKEA	
O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccccc1F	4660199	YVBJZOKNEXAEEC-DHDCSXOGSA-N	363.866	5.383	30	50	FKEA	
O=C1C2=C(Nc3ccccc3S[C@@H]2c2cccc(O)c2)c2ccccc21	18123161	ZBFOSQLCSMUCGD-JOCHJYFZSA-N	357.434	5.259	30	50	FKEA	biogenic
O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3c(-c4ccccc4)ccnc23)c1	4982594	CYHWUBIXJYHVOE-ZVHZXABRSA-N	369.380	5.266	30	50	FKEA	
Cc1ccc(OC(=O)c2ccccc2)c(/C=C2\Sc3ccccc3C2=O)c1	13774659	XGJJUSFSLXZTKM-STZFKDTASA-N	372.445	5.544	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC[C@H]32)C1	250666263	RXZQACCASWKYSX-JOKKBTHHSA-N	373.537	5.347	30	50	FKEA	biogenic
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	256409518	CREVIXFSUWYGRJ-LWXCPBFYSA-N	370.533	5.411	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccs1	752342	YYSDHPCSPAYJKJ-UHFFFAOYSA-N	356.487	5.148	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2	5050995	RVSOGXONCJQGHY-JOCHJYFZSA-N	369.420	5.133	30	50	FKEA	
c1ccc(N/N=C(\N=N\c2cccc3ccccc23)c2ccccc2)cc1	100010556	AXEBHHNKLXVOET-XPJAZDQMSA-N	350.425	6.397	30	50	FKEA	
CN(C)C=NC(=Nc1ccccc1)SCc1c(Cl)cccc1Cl	334157441	ASRKZOUNGQQGMC-UHFFFAOYSA-N	366.317	5.504	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccco1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1216227	UBBKQWUXEJPMOT-OSPHWJPCSA-N	370.452	5.568	30	50	FKEA	
O=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C/c1ccc(Cl)cc1	4473636	JIUFENOWKJHZOF-WOJGMQOQSA-N	364.857	5.385	30	50	FKEA	
Cc1c(CCC(C)C)c(Nc2ccccc2)n2c(nc3ccccc32)c1C#N	5881560	OVQFWVZDYZRNCF-UHFFFAOYSA-N	368.484	6.000	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)cc1	6199515	UFUOJVFTXJKIBM-FYJGNVAPSA-N	350.491	5.096	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	18276642	GYJVSRHQFCTWSW-MHECFPHRSA-N	367.452	5.061	30	50	FKEA	biogenic
Cc1ccc(-c2nnc([C@@H](C)Sc3ccc(C#N)cc3Cl)o2)cc1	163287043	UFTYVDQXHYIHCH-GFCCVEGCSA-N	355.850	5.423	30	50	FKEA	
Cc1cccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)c1	638249	AILVBTJDZREXGU-UHFFFAOYSA-N	352.441	5.290	30	50	FKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	816047	PUFDMZHSEWEVRA-YEJXKQKISA-N	362.454	5.321	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@@H]2c1ccccc1F	5190794	CIQZTZZDJJLTFV-HXUWFJFHSA-N	370.855	5.701	30	50	FKEA	
O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl	2177683	OHNPFBJVYBOKIZ-AATRIKPKSA-N	361.055	6.109	30	50	FKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1	2975736	MRUKNQNCWQXWKQ-UHFFFAOYSA-N	351.221	5.116	30	50	FKEA	
CCOc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2OCC)cc1	2166351	ZIVIJNSSKLLWQC-RPCRKUJJSA-N	372.468	5.985	30	50	FKEA	
O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1ccc(F)cc1)c1ccco1	4834116	QTGSVGMXTHXCIJ-WEVVVXLNSA-N	370.763	5.187	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	4973628	GAGQKTZKOCOLBV-QRQCRPRQSA-N	373.481	5.123	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2n1Cc1ccccc1	5314673	NBCMJRJVAMGAAJ-NTCAYCPXSA-N	372.855	5.634	30	50	FKEA	
C[C@@]12CC3CC(C(=O)Nc4sc5c(c4C#N)CCCC5)(C1)C[C@](C)(C3)C2	18166210	COORKWFYMDDIMN-BGCCBAISSA-N	368.546	5.434	30	50	FKEA	
C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1Cl	1173204	AASNTIRVKGZBIV-UHFFFAOYSA-N	351.229	5.122	30	50	FKEA	
Brc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	2171348	NDPVPHKWMLFGBU-HYARGMPZSA-N	366.258	5.779	30	50	FKEA	
N#Cc1c(SCc2ccccc2)nc2c(c1-c1ccc(O)cc1)CCC2	2841403	CPVGEOGWLSDRKD-UHFFFAOYSA-N	358.466	5.107	30	50	FKEA	
C=CCSC1=N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)S1	4845258	FBSWHDJDCLAHRJ-UVTDQMKNSA-N	361.875	5.490	30	50	FKEA	
Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1Cl	4860327	OACOYFPLAHNKOM-UFWORHAWSA-N	351.624	5.036	30	50	FKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccco2)C[C@@H]1c1ccccc1	18067850	VZAAVITZXFOXLO-YZYPULCFSA-N	355.437	6.455	30	50	FKEA	
CCOC(=C\C=Nc1ccccc1)/C=C1/Sc2ccccc2N1CC	334157240	MSQCUEZRXBLQCD-BUMKGOPXSA-N	350.487	5.783	30	50	FKEA	
CC(Nc1ccccc1Oc1ccccc1)=C1C(=O)c2ccccc2C1=O	997742	GEQLFIPFFJUFOY-UHFFFAOYSA-N	355.393	5.244	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)CC(=O)N2c1ccc(F)cc1	1079553	KPGFUNKYEJEHEK-INIZCTEOSA-N	369.823	5.007	30	50	FKEA	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1	4814865	YCBXJWKYEKUHJM-ZHACJKMWSA-N	362.479	5.558	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2	18115921	LCKRXPPKZWPQFH-GAJHUEQPSA-N	372.493	5.728	30	50	FKEA	
Cc1ccccc1NC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccccc1C	100107536	TUIWLWDAFFDMBB-CJLVFECKSA-N	370.452	5.121	30	50	FKEA	
OC(=Nc1ncc(C2CCCCC2)s1)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(F)(F)F	329811163	RGOQZRVLNLGCJN-RFHZTLPTSA-N	374.428	5.135	30	50	FKEA	
CC(C)(C)c1cc(/C=N/Nc2nc3ccccc3o2)cc(C(C)(C)C)c1O	4100874	IJTZCXZDENOUBT-YDZHTSKRSA-N	365.477	5.574	30	50	FKEA	
O=C1/C(=C/c2ccccc2Cl)CCCC[C@H]1Cc1ccccc1Cl	6863773	QQXXIDMHGJQNDA-KJCUYJGMSA-N	359.296	6.379	30	50	FKEA	
O=C1/C(=C/c2ccccc2Cl)CCCC[C@@H]1Cc1ccccc1Cl	25759405	QQXXIDMHGJQNDA-VJSYINPZSA-N	359.296	6.379	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC	100006510	ZYNDJIBBPLNPOW-KHPPLWFESA-N	352.603	7.757	30	50	FKEA	in-vitro
SC(=NN=Cc1c2ccccc2cc2ccccc12)Nc1ccccc1	252611995	IOXANBGTOKHNTB-UHFFFAOYSA-N	355.466	5.725	30	50	FKEA	
CCCC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)CC(C)(C)CC1=O	1234025	JOEBHKLABSNPFD-UHFFFAOYSA-N	354.277	5.418	30	50	FKEA	
CCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1	2831718	GDLPLQFXHWRNAY-UHFFFAOYSA-N	358.569	7.503	30	50	FKEA	
CCCCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	4375808	BIMIEBMZQZLFKK-SNVIUIACSA-N	350.506	5.831	30	50	FKEA	
COc1ccc(/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	5289660	QDICZWCFYCOZQC-CIAFOILYSA-N	357.866	5.308	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(/C(C)=N/O)=CC[C@@H]32)C1	2083131599	RXZQACCASWKYSX-RGJKJRCLSA-N	373.537	5.347	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1Br	5395155	WPHCYDKJQOUHJC-UHFFFAOYSA-N	369.649	5.703	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCS	100737678	UCUPUEARJPTGKU-UHFFFAOYSA-N	358.632	7.111	30	50	FKEA	in-vitro
OC(=Nc1nc(-c2cc3ccccc3o2)cs1)C1(C2CC2)CCOCC1	329606179	HUZXDBLECAYWTI-UHFFFAOYSA-N	368.458	5.351	30	50	FKEA	
CC[C@H]1CCC[C@@H]1C(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N	2325817618	HGZIEMXQMLNXOY-PXNSSMCTSA-N	366.892	5.571	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO	85964497	XGZOMURMPLSSKQ-UHFFFAOYSA-N	371.606	5.061	30	50	FKEA	
CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@]5(CO5)[C@H](C)C[C@]4(C)[C@H]3CC[C@@]21C	253499286	DWXSJAAPPYYVFJ-VZGOSPTGSA-N	360.582	5.575	30	50	FKEA	biogenic
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cccs1	1076702	QSJKSDLTRCWOMV-HNNXBMFYSA-N	369.461	5.051	30	50	FKEA	
CCCC(Nc1ccccc1)=C1C(=O)CC(C[C@H](C)SCC)CC1=O	1216313	YWZDQBOPEWZAKK-VYRBHSGPSA-N	359.535	5.233	30	50	FKEA	
C=C(C)Cn1c(COc2cc(C)c(Cl)cc2C(C)C)n[nH]c1=S	5957174	ZKKMAXRYGDAPHF-UHFFFAOYSA-N	351.903	5.181	30	50	FKEA	
CCN1/C(=C/C(C)=Nc2ccccc2)Oc2ccc(-c3ccccc3)cc21	334157154	KQMVUWZYZZFEPU-RMOOSOOWSA-N	354.453	6.206	30	50	FKEA	
Cc1ccc(-c2nc(SCc3ccccc3)c(C#N)c3c2CCCC3)cc1	4052523	DOPAZPWVACKMGH-UHFFFAOYSA-N	370.521	6.100	30	50	FKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	4973599	IQHYSXSFSDWXMH-ZSEKCTLFSA-N	362.454	5.321	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(F)cc1	828268	KJWBQFOAUCFWKJ-XMMPIXPASA-N	371.455	6.288	30	50	FKEA	
C=C(C)[C@H]1CC=C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	4980930	QMRBBQQLPAFURI-SFHVURJKSA-N	364.455	5.130	30	50	FKEA	
CC(C)=C[C@@H]1[C@@H](C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)C1(C)C	252679268	KBQRTSPEVIKSDQ-ZENOOKHLSA-N	358.894	5.364	30	50	FKEA	
Cc1c2cccc1CSCc1c(C)c(c(C#N)c(C)c1C#N)CSC2	640065	YOSCYSSQUSQQME-UHFFFAOYSA-N	364.539	5.535	30	50	FKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)o1	1215671	ONNYRHOQVLUWPO-MZNJEOGPSA-N	370.452	5.568	30	50	FKEA	
O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@H]1c1cc2ccccc2o1	4025828	SWEPJKUHSNMGGH-BJKOFHAPSA-N	370.404	5.335	30	50	FKEA	biogenic
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	14233334	QDYLMAYUEZBUFO-UHFFFAOYSA-N	360.650	7.744	30	50	FKEA	world
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCS)C(=O)O	111446843	WPWJFABXGZAMQI-SFHVURJKSA-N	373.603	5.357	30	50	FKEA	
O=C1CC[C@H](C(O)=Nc2nc3ccccc3n2C2CCCC2)c2ccccc21	328794245	BIYZMTQOIKSGII-SFHVURJKSA-N	373.456	5.500	30	50	FKEA	
C(#Cc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1	2820025	ZQKSNWIXFGRPEJ-UHFFFAOYSA-N	362.428	6.671	30	50	FKEA	
COc1ccc(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3s2)cc1	5050233	VQAGPJTUHFSNBI-XDJHFCHBSA-N	371.461	5.728	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(F)c1	715014	YDTDMCIGWOBHIC-XMMPIXPASA-N	371.455	6.288	30	50	FKEA	
COc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1	2584064	WTPLTAMWZCRSIQ-HYARGMPZSA-N	359.454	5.360	30	50	FKEA	
O=[N+]([O-])c1cc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)ccc1Cl	96429700	BKIKAHFPYFCDAY-LAMRRIJQSA-N	364.792	6.414	30	50	FKEA	
N#CC(CCOC(=O)C12CCCC1CCC2)(c1ccccc1)c1ccccc1	2325817759	UDQADESTIJVYBI-UHFFFAOYSA-N	373.496	5.400	30	50	FKEA	
CN(C)c1ccc(/C=C/C=C2\C(=O)c3ccccc3[C@H]2c2ccccc2)cc1	4002280	AJSQVUXXAKNLCN-WEUNLLHPSA-N	365.476	5.721	30	50	FKEA	
CCCCCCCCCCCCCC[C@H](C(=O)OCCCC)[N+](C)(C)C	100690008	JXICXRWGNJWVHL-JOCHJYFZSA-N	370.642	6.496	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(SC(F)F)cc2)o1)c1cccs1	4746848	PKQJLXTWDZZYPY-WEVVVXLNSA-N	362.422	6.219	30	50	FKEA	
CCCCCCCCCCCCCCCCn1c(N)nc2ccccc21	100477703	SEZSPQBFTIJSRB-UHFFFAOYSA-N	357.586	7.100	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(C)cc1	101360186	NOMZRSZLCDDJBP-UHFFFAOYSA-N	374.609	8.162	30	50	FKEA	
C=C[C@]1(C)[C@H](O)CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]21C	257347570	LCPAUIIWRMSYSN-YFWJKDIJSA-N	362.554	5.124	30	50	FKEA	
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	100022035	ZPUDRBWHCWYMQS-UHFFFAOYSA-N	374.609	7.510	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1	4724293	SPQQWJVJLPHBPR-JXMROGBWSA-N	367.788	5.713	30	50	FKEA	
CCCCCCCCCCCCCCCCn1c[n+](C)c2ccccc21	33353059	WGHPBVDVOAOHLD-UHFFFAOYSA-N	357.606	6.947	30	50	FKEA	
CCCCCCCc1ccc(CNc2ccc(C(=O)OCC)cc2)cc1	95686750	MBAPNRRMDJQZEB-UHFFFAOYSA-N	353.506	5.988	30	50	FKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	4973623	GAGQKTZKOCOLBV-NYHFZMIOSA-N	373.481	5.123	30	50	FKEA	
Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2)cc1	6230918	BTTHYCVDDTZOBT-OEAKJJBVSA-N	374.444	5.296	30	50	FKEA	
CC(C)COc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	1115408	QWVRDELAVPHXQD-CQSZACIVSA-N	368.502	5.032	30	50	FKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(F)cc1	4725217	KJODFTVZFFBYBB-RAXLEYEMSA-N	374.440	5.636	30	50	FKEA	
CC1(C)OC(c2ccccc2)=C/C(=C\C=Nc2ccc3ncccc3c2)O1	252678336	DZLWXAMRMLIEHI-NQAUXJDKSA-N	356.425	5.645	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(C)=NO)CC[C@H]32)C1	253498707	DGKAJFBWCOTIQA-BWZRJFSYSA-N	373.537	5.347	30	50	FKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Br)cc1	624330	ZPEQUTHPHFJCSU-IRXDYDNUSA-N	359.654	5.407	30	50	FKEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(F)cc2)o1	4724544	RCHAIIRBYLXUHO-RAXLEYEMSA-N	372.399	5.476	30	50	FKEA	
CC(C)/N=C(\S)NC(c1ccccc1)(c1ccccc1)c1ccccc1	4948889	XJEVPSNUVRRYIP-UHFFFAOYSA-N	360.526	5.262	30	50	FKEA	biogenic
CCn1c2ccccc2c2cc(/C=N/N3c4ccccc4C[C@@H]3C)ccc21	44075924	TWPXERWDHZWUPC-XUANBZSPSA-N	353.469	5.600	30	50	FKEA	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1	97053542	CCJIUBMPDVWYLU-IBGZPJMESA-N	366.457	5.007	30	50	FKEA	in-vitro
CCCCOc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	4799406	DCVSEHAZUMBZGV-NCELDCMTSA-N	358.485	5.906	30	50	FKEA	
Clc1ccc(S/N=C(/c2ccccc2)C(Cl)(Cl)Cl)cc1	100401936	COONVMKQDQLNRX-UYRXBGFRSA-N	365.112	6.207	30	50	FKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	630076	UGGYEKBLBXEXPG-JOCHJYFZSA-N	362.473	5.307	30	50	FKEA	
Clc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1	3900721	NOKHFZJJWLFTOM-RGVLZGJSSA-N	353.834	5.656	30	50	FKEA	
O=C1/C(=C/c2ccc(Cl)cc2Cl)CSc2ccc(Cl)cc21	6925727	LVWLCGIMPXUIMY-BJMVGYQFSA-N	355.673	6.019	30	50	FKEA	
O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	638011	XEKJOKZUVIBFIH-AATRIKPKSA-N	371.607	5.364	30	50	FKEA	
C=CCc1c(C)nc2sc(C(=O)Nc3cccc(Cl)c3)c(N)c2c1C	1142369	YNQJQGVIBPRTOP-UHFFFAOYSA-N	371.893	5.130	30	50	FKEA	
O=C1C(O)=C(CCCC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	4552437	NCHVXENYWKKANN-KZNAEPCWSA-N	366.501	6.045	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc(Cl)ccc1O	5137847	ZGCQIVNSGNSKBU-HXUWFJFHSA-N	368.864	5.268	30	50	FKEA	
CCCCCCCCCCSc1nc(O)cc(=O)n1-c1ccccc1	100395802	CQCZGDLSXCVSOV-UHFFFAOYSA-N	360.523	5.171	30	50	FKEA	
Cc1c(CCC(C)C)c(NC2CCCCC2)n2c(nc3ccccc32)c1C#N	4114921	ZANAUUZQAAQPOL-UHFFFAOYSA-N	374.532	6.001	30	50	FKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1	100246297	WADSTZIGDJVJSO-ZHACJKMWSA-N	350.643	5.301	30	50	FKEA	
Cc1ccc(-c2cc(/C(O)=N/Cc3oc(C)nc3C)c3ccccc3n2)cc1	328591733	BTFLOLVIFGKGAW-UHFFFAOYSA-N	371.440	5.320	30	50	FKEA	
N#Cc1c(Cl)nc(SCc2ccccc2Cl)nc1-c1ccccc1	1383190	SOTZNERNCVGUSM-UHFFFAOYSA-N	372.280	5.614	30	50	FKEA	
O=C1ON(c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1	2422603	AMDISVLTHOSRQJ-LJQANCHMSA-N	368.795	5.556	30	50	FKEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)C	100690031	MXEZIUBDGAAJOA-QFIPXVFZSA-N	370.642	6.496	30	50	FKEA	
COc1ccc(C2=C(C)[C@H](C#Cc3ccccc3)c3ccccc3O2)cc1	2292279	VACXJPUZTJTKOX-QFIPXVFZSA-N	352.433	5.654	30	50	FKEA	
CCCCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCCC	2990042	HOOCMJTZRRMWOR-UHFFFAOYSA-N	361.529	5.199	30	50	FKEA	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1	4184911	RUJOGTFDDLHLOY-QFIPXVFZSA-N	370.452	5.116	30	50	FKEA	
CCCCCCCCCN(CCCCCCCCC)C(=O)c1ccncc1	97976829	YRWSROYVIOPCRR-UHFFFAOYSA-N	374.613	7.025	30	50	FKEA	
CC[C@@H]1C[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1/C(C)=N\O	253505593	GIIPSNRPRUJDDZ-UUYVNXRESA-N	372.553	5.882	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2[C@@H]1CC=CCC1	1174655	SYWQMVMLEWSURB-IQMFZBJNSA-N	358.485	5.528	30	50	FKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Oc1cccc2cccnc12	4776575	UZMKLAZRVBZOFN-UHFFFAOYSA-N	361.216	5.602	30	50	FKEA	
CCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1	59845073	ATZLPEPWPJQANQ-UHFFFAOYSA-N	368.565	7.006	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O	86039279	RJYOKYDKKOFLBT-UHFFFAOYSA-N	355.563	5.791	30	50	FKEA	
CCCCCCCCCOc1ccc(-c2ccc(CCC(=O)O)cc2)cc1	100910989	NMHKXBPJKHQOAM-UHFFFAOYSA-N	368.517	6.500	30	50	FKEA	
CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1ccc(Cl)cc1	22204367	XFISDCWFUQLQAD-HMMYKYKNSA-N	369.273	5.074	30	50	FKEA	
CC1CCC(=NNc2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1	35653464	KZMIYXDLEFKFKD-UHFFFAOYSA-N	354.306	6.095	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CC)CCCC	95721964	SFAAOBGYWOUHLU-QHCPKHFHSA-N	368.646	8.227	30	50	FKEA	in-vitro
CCCCCCCCCCCCSC(=S)S[C@H](C)C(=O)O	101651079	CFCFZJHCTNKHGJ-CQSZACIVSA-N	350.615	6.132	30	50	FKEA	
Cc1nc(C#N)c(NCc2ccc(Oc3ccc(Cl)c(C)c3)cc2)o1	1857800641	MYKGRCRXYLKFKT-UHFFFAOYSA-N	353.809	5.221	30	50	FKEA	
CSc1cccc(/N=C(\O)CSc2ccc(Br)cc2)c1	1145040	VJVXZVZCAWXHGY-UHFFFAOYSA-N	368.321	5.551	30	50	FKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)C1CC1	856389	YQSMNLXCUUTZOG-UHFFFAOYSA-N	370.477	5.358	30	50	FKEA	
O=[N+]([O-])c1cccc(/N=C/c2ccc(/C=N/c3cccc([N+](=O)[O-])c3)cc2)c1	17968145	CHIPFZGXXZOKHN-JFMUQQRKSA-N	374.356	5.004	30	50	FKEA	
CCOC(=C/C=Nc1ccccc1)/C=C1/Sc2ccccc2N1CC	334157241	MSQCUEZRXBLQCD-JVCFXWSDSA-N	350.487	5.783	30	50	FKEA	
CN[C@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C	19792982	QCJXFRJCDSLUKQ-SANMLTNESA-N	365.476	5.285	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCCCO	59724995	TYWMIZZBOVGFOV-UHFFFAOYSA-N	354.663	8.581	30	50	FKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCc1cc(Cl)nc2ccccc12	100853408	NLURTKIFFCHXIV-UHFFFAOYSA-N	374.012	8.522	30	50	FKEA	
O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1/N=C/c1ccccc1	15769769	UPFYKBWFAKMLPV-XIEYBQDHSA-N	350.421	5.065	30	50	FKEA	
N#Cc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)s1	486644142	ZCOCADCUEOHMOC-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1	4076132	OGPYZRBASSLLIC-PKNBQFBNSA-N	372.342	5.870	30	50	FKEA	
CCCCCCCCOc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1	101012025	XVMRJKVTTQGBRK-OAQYLSRUSA-N	374.525	5.069	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2	998642	CLRMRNRDUYGVKU-OAQYLSRUSA-N	366.892	5.870	30	50	FKEA	
CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1	2356974	ZPZFHGWBIQVNMC-CIAFOILYSA-N	370.909	5.067	30	50	FKEA	
CCC(=O)c1ccc(O)c(N=C(O)C(c2ccccc2)c2ccccc2)c1	328596629	JSLACYFMMQABKU-UHFFFAOYSA-N	359.425	5.405	30	50	FKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3sccc3C)c2C#N)C1	2772497	ZFDGYJHNVAXGTO-ZDUSSCGKSA-N	372.559	5.783	30	50	FKEA	
CC(C)c1ccc(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	20607962	NMHVSUIJDPABGG-HNNXBMFYSA-N	366.530	5.439	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O	85766618	MHQJUHSHQGQVTM-HNENSFHCSA-N	368.558	6.432	30	50	FKEA	endogenous,in-man
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2[C@H]1CC=CCC1	1174658	SYWQMVMLEWSURB-WNSKOXEYSA-N	358.485	5.528	30	50	FKEA	
CCCCCCc1cc2sc(B3OC(C)(C)C(C)(C)O3)cc2s1	382741861	OJKVMESZDQZIQX-UHFFFAOYSA-N	350.358	5.385	30	50	FKEA	in-vitro
Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1	4052456	QFOZLTOOFFSJRA-UHFFFAOYSA-N	370.399	6.099	30	50	FKEA	
C=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1cccc2ccccc12	5495054	RMRXHOUFEGDMLG-GYHWCHFESA-N	360.457	5.927	30	50	FKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	720711	SMVSCJRUKJCNGG-JOCHJYFZSA-N	364.464	5.664	30	50	FKEA	
COc1ccc(-c2csc(N/N=C3\C[C@@H](C)CC(C)(C)C3)n2)c(O)c1	43761290	UDYFEOKNKQAOAJ-JLKNBBFOSA-N	359.495	5.138	30	50	FKEA	
N#Cc1ccc(NC(=O)N2CCCC[C@@H]2c2cccc(C(F)(F)F)c2)cc1	469121103	WICHMOVTRUVNMN-GOSISDBHSA-N	373.378	5.336	30	50	FKEA	
Cc1cc(=O)oc2c1ccc1oc(/C(=N\O)c3ccc(Cl)cc3)c(C)c12	1837501	CMZRRZPSKLLAMU-PYCFMQQDSA-N	367.788	5.036	30	50	FKEA	
CCc1ccc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc1	2834973	IOFXTMOAXUHDLP-BOPFTXTBSA-N	373.930	5.806	30	50	FKEA	
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(-c2ccccc2)cc1	9088679	RZQLHDTZBLJPKZ-PXLXIMEGSA-N	362.502	5.538	30	50	FKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCCC#N)c2C#N)cc1	2118206	WXAUIDOTLKCNBH-UHFFFAOYSA-N	371.465	5.302	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccncc1	16602304	OBDLIVAYHKEYMB-UHFFFAOYSA-N	374.252	5.241	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1	100815833	SOPXDWKIHUVGSG-UHFFFAOYSA-N	362.554	7.245	30	50	FKEA	
C=CCSc1nc2c(c(=O)n1-c1ccccc1)C(C)(C)Cc1ccccc1-2	2315018	AQGCSRZRIZJDQY-UHFFFAOYSA-N	374.509	5.011	30	50	FKEA	
S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2)cc1	6230916	BYBFQULBCNZFSR-PXLXIMEGSA-N	356.454	5.157	30	50	FKEA	
CCCCCCCCCCCCS(=O)(=O)C[C@@H](O)c1ccccc1	98002681	JMHNJKJFQXEXDH-HXUWFJFHSA-N	354.556	5.056	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	5187261	PFUQRCNWCBDKSE-JLHYYAGUSA-N	366.501	5.892	30	50	FKEA	
S=C(N/N=C/c1c2ccccc2cc2ccccc12)NC1CCCCC1	4210315	DANRPPRKZZPGPQ-HZHRSRAPSA-N	361.514	5.124	30	50	FKEA	
CCCO/N=C(\c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1	5468686	TZIHPOQTFXRJFS-AVQLDBEESA-N	358.825	5.183	30	50	FKEA	
CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC	100009436	SNDRYHUSDCHSDJ-UHFFFAOYSA-N	371.654	9.325	30	50	FKEA	in-vitro
CCCCCc1ccc(-c2ccc(-c3ncc(N=CN(C)C)cn3)cc2)cc1	254844481	AJSJSFMROVVOCH-UHFFFAOYSA-N	372.516	5.765	30	50	FKEA	
CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)C(=O)CC(C)(C)C2	755762	OKLWXPOYMFFXHY-UHFFFAOYSA-N	356.878	5.151	30	50	FKEA	
Cc1cc2c(cc1C)N[C@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2	4075271	AMXSIBYJARBMKM-HXUWFJFHSA-N	352.503	5.587	30	50	FKEA	
Cc1cc(C(C)(C)C)cc(C)c1C(=O)/C=C/c1ccc(Cl)cc1Cl	334160653	JMLZEVMJWSAAFR-VQHVLOKHSA-N	361.312	6.804	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccnc1)Nc1ccc3ccccc3c12	1154756	IRXLOOHPFLBWHK-HSZRJFAPSA-N	354.453	5.544	30	50	FKEA	
COc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(OC)c2C#N)cc1	624321	CQBJNYFFWHEIRJ-UHFFFAOYSA-N	366.420	5.458	30	50	FKEA	
CCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl	2582002	VXWISAHTAQYMSH-UHFFFAOYSA-N	367.700	5.929	30	50	FKEA	
Fc1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1	2597711	WXMHOZLSOVQAIM-ZVHZXABRSA-N	373.456	5.453	30	50	FKEA	
CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1	8860503	YLAZEWZHIRBZDA-NFBKMPQASA-N	361.570	5.926	30	50	FKEA	in-vitro
CCCCCCCCCCC[C@@H](C)NC(=O)/C=C/c1ccc([N+](=O)[O-])o1	101130904	REXJLHNUAIXZMH-LCJXNMAOSA-N	364.486	5.627	30	50	FKEA	
Cc1ccc(CSc2nc(NC(C)C)c(C#N)c(-c3ccccc3)n2)cc1	4060179	XSSRLLSZFZIUTK-UHFFFAOYSA-N	374.513	5.436	30	50	FKEA	
O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc(Cl)cc1	4808003	GFDDMVOSTNUFQI-NTCAYCPXSA-N	371.867	6.239	30	50	FKEA	
C/C(=N/Nc1nc(-c2ccccc2)cs1)c1ccc(-c2ccccc2)cc1	4985259	IBAPMCJLYLGHRH-UQQQWYQISA-N	369.493	6.313	30	50	FKEA	
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Cl)cc1	828724	OJTFROUYTDSIIY-SHACYNPGSA-N	373.883	6.413	30	50	FKEA	
CC(=O)O[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254736682	PXCKOQHPOYLYPE-LDFWNTELSA-N	358.522	5.086	30	50	FKEA	
C=CCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2	702859	PZADVTWYZDPYPA-UHFFFAOYSA-N	361.308	5.107	30	50	FKEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C	3875993	PWZUUYSISTUNDW-VAFBSOEGSA-N	364.529	5.228	30	50	FKEA	world
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(F)c(F)c1	4132935	VDYCMHKOGBWEMF-FQEVSTJZSA-N	354.400	5.187	30	50	FKEA	
C=C(CO)C[Sn](CCCC)(CCCC)CCCC	195856977	QVTYVMSMOASYJX-UHFFFAOYSA-N	361.158	5.384	30	50	FKEA	
Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Cc2cccnc2)cc1	5589996	LXXLGFBOHBDTDZ-MFKUBSTISA-N	372.859	5.207	30	50	FKEA	
Cc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1	20470078	OHRZGORZSCYUCT-GUJRAXHGSA-N	373.540	5.680	30	50	FKEA	
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC	43120291	ZUZLIXGTXQBUDC-UHFFFAOYSA-N	368.714	8.515	30	50	FKEA	in-vitro
CCCCCCCCCCCCNC(=O)c1ccc(Cl)cc1Cl	97976928	DKWSISRFMCTVJQ-UHFFFAOYSA-N	358.353	6.644	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccncc1	855171	PVGDHAQWLBCSKT-QHCPKHFHSA-N	354.453	5.544	30	50	FKEA	
S=C(N/N=C/c1ccc(-c2cccc3ccccc23)o1)Nc1ccccc1	939337	PXKARDZZUVNGJX-HZHRSRAPSA-N	371.465	5.420	30	50	FKEA	
N#Cc1ccccc1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1	1130444	ZUOTWDUHUWERHC-UHFFFAOYSA-N	356.303	5.089	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N1CCOCC1	137511781	FNRZFGPYQDAGEX-UHFFFAOYSA-N	353.591	6.107	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253527968	XYGMEFJSKQEBTO-HHXYFKOISA-N	364.913	5.017	30	50	FKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C#N)C1	677345	ZKWDKRJPRWGQIC-CYBMUJFWSA-N	352.503	5.294	30	50	FKEA	
Cc1ccc(N/C=C/C(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1	100142935	JLXVBJXFRUQKJC-CCEZHUSRSA-N	353.425	5.142	30	50	FKEA	
Clc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1Cl	2848861	MFOKJNQCOUCHEG-YDZHTSKRSA-N	356.252	6.323	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3Br)o2)cc1	4853538	DJHSLMSFDPCPIA-ZRDIBKRKSA-N	367.242	5.914	30	50	FKEA	
CC1(C)CC(=O)C(=CNc2ccccc2Sc2ccccc2)C(=O)C1	100488944	JWMFIRLWRGAKPF-UHFFFAOYSA-N	351.471	5.092	30	50	FKEA	
Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccccc3)cc1)N2	169683830	QLXPYLKCHCENEO-LKAJZNOFSA-N	364.492	6.572	30	50	FKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Nc2ccccc2)cc1	705239	DBYOPSAQYAKIQV-WSDLNYQXSA-N	357.240	6.193	30	50	FKEA	
COc1ccc(C2=C(Nc3cccc(C)c3C)c3ccccc3C2=O)cc1	1172292	UEVZUKQHKRRIEA-UHFFFAOYSA-N	355.437	5.489	30	50	FKEA	
CCC1(C(O)=Nc2ccc3c(c2)[C@@H](/N=C(/O)C2(CC)CC2)CCC3)CC1	328771298	GWFDGTUJNXOMKG-SFHVURJKSA-N	354.494	5.989	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	6920440	GWHCXVQVJPWHRF-KTKRTIGZSA-N	366.630	8.449	30	50	FKEA	endogenous,in-man
N#Cc1c(N)nc2c(c1-c1ccccc1F)CCCCCCCCCC2	34941387	JMEDSKXFKZYOHA-UHFFFAOYSA-N	351.469	5.561	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(C)cc1C	100970887	LYBSYOKIVZJHTM-UHFFFAOYSA-N	359.598	7.723	30	50	FKEA	
O/C(=N/C1CC1)c1ccc(NCc2c(Cl)cccc2Cl)cc1Cl	328590492	ULCYNVSZJIYXRX-UHFFFAOYSA-N	369.679	5.726	30	50	FKEA	
Oc1ccccc1/C=N/c1nc(-c2ccc(Br)cc2)cs1	799926	WTVUGTOEOUDPLZ-GIJQJNRQSA-N	359.248	5.029	30	50	FKEA	
C=CCn1c(S)nnc1-c1cc(-c2ccc(CC)cc2)nc2ccccc12	2735548	JRFMWADINXEXSS-UHFFFAOYSA-N	372.497	5.197	30	50	FKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3)C[C@@H]12	20607781	NNZFUMSSDBUFQN-KNJANIHRSA-N	372.508	5.814	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)CCCCC(=O)O	77979458	STOIRZPXTADGKG-UHFFFAOYSA-N	368.602	7.462	30	50	FKEA	
CCOc1nc(-c2cccc(OC)c2)cc(-c2cccc(Cl)c2)c1C#N	2546807	RWUMUIVJFZDFNI-UHFFFAOYSA-N	364.832	5.348	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12	711188	KXLPRLARGJJIRQ-DEOSSOPVSA-N	369.420	5.242	30	50	FKEA	
C=CC[C@H]1CC=C[C@H](C)N1Cc1nc(-c2ccccc2OCC)oc1C	212503281	PWHZXSSQCSSHGB-WMZOPIPTSA-N	352.478	5.144	30	50	FKEA	
O=C1/C(=C/c2cc(Cl)cc(Br)c2O)Sc2ccccc21	755221	OMDDLFFHANHLIZ-MLPAPPSSSA-N	367.651	5.138	30	50	FKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	816044	PUFDMZHSEWEVRA-ASSNKEHSSA-N	362.454	5.321	30	50	FKEA	
C(=N/c1ccccc1)\c1ccccc1-c1ccccc1/C=N/c1ccccc1	3091654	QEJKSCWDVLSGAQ-MKYUKRCKSA-N	360.460	6.855	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1	100023449	SKRXBZIJSNMVFA-UHFFFAOYSA-N	354.534	7.446	30	50	FKEA	in-vitro
N#C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)C1	426628377	ZZOUWFAVNSHUFI-CYBMUJFWSA-N	359.256	5.036	30	50	FKEA	
N#Cc1ccc(NC(=O)N2CCCC[C@H]2c2cccc(C(F)(F)F)c2)cc1	469121295	WICHMOVTRUVNMN-SFHVURJKSA-N	373.378	5.336	30	50	FKEA	
Cc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cccs2)cc1	4724881	WTNXZCKPJJBXOT-YPKPFQOOSA-N	370.477	5.805	30	50	FKEA	
C=CCCCCCCCC[C@@]12OC(=O)O[C@]1(CC=C)[C@H]1CC[C@@]2(C)C1(C)C	101143523	XYEHZPZERNNADH-LSUHJGNXSA-N	374.565	6.970	30	50	FKEA	
Cc1sc(NC(=O)CSc2ccccc2)c(C#N)c1-c1ccccc1	2764270	NYHVQRYRRKVVFY-UHFFFAOYSA-N	364.495	5.326	30	50	FKEA	
Cc1ccc(/N=C(\O)Oc2cc(C)c(Cl)c(C)c2Cl)c([N+](=O)[O-])c1	4799756	IVUABMWSOHVFAJ-UHFFFAOYSA-N	369.204	5.451	30	50	FKEA	
CCCO/N=C(\c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1	5468689	TZIHPOQTFXRJFS-RYKSPBIKSA-N	358.825	5.183	30	50	FKEA	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCCc1ccccc1	220967409	JLASPSSTKNPUFT-UHFFFAOYSA-N	350.874	5.608	30	50	FKEA	
N#Cc1ccccc1CSc1oc(-c2ccc(Cl)cc2)nc1C#N	227154987	GSZGNUUNOCHNCI-UHFFFAOYSA-N	351.818	5.031	30	50	FKEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1	1205502	HDZHOCKNKDEXPZ-UHFFFAOYSA-N	361.828	5.210	30	50	FKEA	aggregator
SC1=N/C(=N\c2ccccc2)C2(CCCCC2)N1c1ccc(Cl)cc1	5428430	YPZNHZMPPUVRMN-UHFFFAOYSA-N	369.921	5.879	30	50	FKEA	
N#Cc1c2c(c(Nc3cccc4ccccc34)n3c1nc1ccccc13)CCC2	639552	YISGUGLFDYLGIF-UHFFFAOYSA-N	374.447	5.745	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(F)ccc1F	18244214	KNGRLNBPIHYURM-FQEVSTJZSA-N	354.400	5.187	30	50	FKEA	
CCCCCCCCCCCCCCCCC[C@@H](O)S(=O)(=O)O	59681857	FAOVOOSCPCMNFQ-SFHVURJKSA-N	350.565	5.454	30	50	FKEA	
Cc1ccc(C2(CNc3oc(C(C)(C)C)nc3C#N)CCCCC2)cc1	1857798614	RBVPCIJREBIPKK-UHFFFAOYSA-N	351.494	5.466	30	50	FKEA	
C/C(=C\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC/C=C(\C)C(C)(C)C	4957655	ZAAKZLBOPSCUKN-YMKUZOLLSA-N	374.441	5.620	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	18137046	VLACKTMVJUXYKX-KOSHJBKYSA-N	367.452	5.061	30	50	FKEA	
C=CCc1ccc(OCCCOc2ccc(/C=C/C)cc2OC)c(OC)c1	2984027	HXEHQYQHKXTWCK-RMKNXTFCSA-N	368.473	5.313	30	50	FKEA	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1cccc(C(F)(F)F)c1	3128246	KVKSXIBUZBUWEI-UHFFFAOYSA-N	374.749	6.085	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2ccccc2)C[C@@H]1c1ccccc1	169805597	ACFDMSDONHFUNY-GHYICZDASA-N	364.200	5.597	30	50	FKEA	
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)[C@H](C)CCC3	2995073	ZOKPBZQBCQUSAK-CYBMUJFWSA-N	368.527	5.165	30	50	FKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCC	101012065	CVUINPPFDTUFDT-UHFFFAOYSA-N	354.599	5.883	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1sccc1C	1089550	DRRGREQTXNMUOT-NRFANRHFSA-N	360.482	5.478	30	50	FKEA	
CCCCCCCCSc1nnc(SCCCCCCCC)s1	103013858	BZEBMSFQKMIPRD-UHFFFAOYSA-N	374.685	7.443	30	50	FKEA	
Cc1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)o1	253500695	FAXCDVZHMMFRAL-QAVGVNKTSA-N	366.545	6.583	30	50	FKEA	biogenic
Clc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)c(Cl)c1	4811865	YRKZDNLGAQYLMH-UFWORHAWSA-N	351.624	5.036	30	50	FKEA	
Cc1ccccc1[C@H](C)CNc1oc([C@H]2C[C@H]2c2ccccc2)nc1C#N	252537592	LRUACYQBQSTZHF-UXPWSPDFSA-N	357.457	5.341	30	50	FKEA	
C=C(C)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1	634699	UVOGGJFHCLCROI-UHFFFAOYSA-N	355.894	5.564	30	50	FKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3csc(C)c3)c2C#N)c1	2760349	JQAXEBDGRXMEPK-UHFFFAOYSA-N	352.484	5.526	30	50	FKEA	
CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)cc1	4754395	QYKCMRXMVQAWEE-ACCUITESSA-N	364.372	5.159	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1sccc1Br	5427083	KBEGOCUVLRQRNU-DUXPYHPUSA-N	362.075	5.714	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc1	2284475	XBYUOPYNKSCEAM-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	2541377	APYSALHUWCFHHV-UHFFFAOYSA-N	372.252	5.343	30	50	FKEA	
Cc1ccc(C)n1-c1ccc(C#Cc2ccc(-n3c(C)ccc3C)cc2)cc1	4013620	IZBJWXAWBIFPKS-UHFFFAOYSA-N	364.492	5.901	30	50	FKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccs2)C2=C1CC(C)(C)CC2=O	681671	MWOKPHSZCKSYOP-UHFFFAOYSA-N	369.530	5.064	30	50	FKEA	
c1ccc(C/C(=N\Nc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1	15635800	QYJCNXPESMKWOL-BYCLXTJYSA-N	362.476	6.413	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=NO)CC[C@H]32)C1	1857666430	DGKAJFBWCOTIQA-PZSZKOGDSA-N	373.537	5.347	30	50	FKEA	
C=CCCCC[C@@](C)(c1ccccc1)[C@@](C)(CCCCC=C)c1ccccc1	71786474	HHNNROSFNCDMKY-NSOVKSMOSA-N	374.612	8.395	30	50	FKEA	
Cc1ccsc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	885449	LXDNCMFCWLSUAO-OAQYLSRUSA-N	374.509	5.914	30	50	FKEA	
CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1	20617803	OURIUSQIWKKBAX-UTKZUKDTSA-N	371.521	5.311	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F	97972219	YZVKTRPQHJKFOD-UHFFFAOYSA-N	366.508	7.353	30	50	FKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2cccc(Cl)c2)cc1	252429414	LVTKSQJHLQNZRA-UHFFFAOYSA-N	370.909	5.067	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1	1232559	CRNRXCHGQPXIJZ-DEOSSOPVSA-N	353.465	6.149	30	50	FKEA	
CCN(CC)c1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1	4531877	BYLKWMPIZGRAOD-AUWJEWJLSA-N	358.279	5.191	30	50	FKEA	
CCCCCCCCCCCCCCCCSc1cccc(NN)c1	100853180	FBSCEFJPVIUQBL-UHFFFAOYSA-N	364.643	7.546	30	50	FKEA	
CC1(C)C(O)=Nc2ccc(/C(O)=N/[C@@H]3CC[C@@H](c4ccc(F)cc4)C3)cc21	329909574	MPKVQMDICGDWPS-RHSMWYFYSA-N	366.436	5.346	30	50	FKEA	
O=C(O)c1cccc(/N=C/c2ccc(OCc3ccccc3Cl)cc2)c1	2325809678	WQTOLIAERYPMGA-YDZHTSKRSA-N	365.816	5.368	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc3ccccc3c12	1232561	RGUNQNCVZQGTLX-QHCPKHFHSA-N	370.408	5.421	30	50	FKEA	
C(=N/Nc1nc2ccccc2s1)\c1ccccc1OCc1ccccc1	5023092	MDXVGOSEBNFNIC-HYARGMPZSA-N	359.454	5.321	30	50	FKEA	
CCN1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1	33412711	DBRWZDDZJNDGSW-JYFOCSDGSA-N	372.295	5.365	30	50	FKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]43)[C@@]2(C)C1=O	169618316	WZOOUDLTRAKAHN-LQYUUDITSA-N	366.504	5.829	30	50	FKEA	
CCCOc1ccc(-c2nc(C#N)c(Sc3ccc(C)cc3)o2)cc1	1857799760	ZUIIXGKDCXXVPL-UHFFFAOYSA-N	350.443	5.462	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Sc1ccccc1	1389558	ZSANZJMVXNKKLV-UHFFFAOYSA-N	356.372	5.790	30	50	FKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3sccc3C)c2C#N)C1	2772498	ZFDGYJHNVAXGTO-CYBMUJFWSA-N	372.559	5.783	30	50	FKEA	
CCCCCCCCc1nnc(NC(=O)c2ccc(Cl)cc2)s1	2848629	FZFULZBFPNNNRQ-UHFFFAOYSA-N	351.903	5.347	30	50	FKEA	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccc(Br)cc3)o2)cc1	5061123	UDPBGUGWZNBOCZ-ZRDIBKRKSA-N	367.242	5.914	30	50	FKEA	
FC(F)(F)c1cnc(N/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1	5427092	ZBNLITJZKSGMGA-IGCPIRJNSA-N	368.573	5.507	30	50	FKEA	
CCOc1cc(/C=N/O)cc(Cl)c1OCc1cccc2ccccc12	11893874	OUQIRMFBFJUJQM-WSDLNYQXSA-N	355.821	5.279	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Cl)cc1	631174	SHEKTRQOFSUQCU-UHFFFAOYSA-N	360.848	5.627	30	50	FKEA	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1	1858357	OPROYDUDUVHFLA-HNNXBMFYSA-N	366.530	5.640	30	50	FKEA	
C(#Cc1ccc2c(c1)Cc1cc(C#Cc3ccccc3)ccc1-2)c1ccccc1	2839612	KMPRYZPOZSRZMO-UHFFFAOYSA-N	366.463	6.057	30	50	FKEA	
O=C(C(C(=O)c1ccccc1)=C1Nc2ccccc2S1)c1ccccc1	6460268	BLSLJQWSTDYKJI-UHFFFAOYSA-N	357.434	5.182	30	50	FKEA	
CCCCCCCCCCCCCCCCN(CCCC)CCCC	100075541	MLDSKJBBOMMXJQ-UHFFFAOYSA-N	353.679	8.370	30	50	FKEA	
C=CCc1cc(C=O)cc(OC)c1OCc1c(Cl)cccc1Cl	1053163	AYNCVCIUIKMCPB-UHFFFAOYSA-N	351.229	5.122	30	50	FKEA	
CC1=CC[C@@H](C[C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)C1(C)C	5482601	CBJWLZNFPSSXJG-QFBILLFUSA-N	364.533	5.918	30	50	FKEA	
Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Cc2ccccc2)cc1	100396616	SJWHPZRCNIPSGA-PCLIKHOPSA-N	371.871	5.812	30	50	FKEA	
COc1cccc(Oc2cc(C#N)c(C#N)cc2Oc2cccc(OC)c2)c1	629398	XDTIWRIKAZJKIC-UHFFFAOYSA-N	372.380	5.032	30	50	FKEA	
CCOC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1-c1ccccc1	3104586	LBCZJJINTKNPTH-UHFFFAOYSA-N	372.424	5.206	30	50	FKEA	
S=C1Nc2ccccc2/C1=N/Nc1c(Cl)cc(Cl)cc1Cl	3883677	VCFFWDCPBXQFEU-UHFFFAOYSA-N	356.665	5.216	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2	4075101	GNKYXIFUGIFCKE-FQEVSTJZSA-N	352.503	5.587	30	50	FKEA	
CC1=CC[C@H](C[C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)C1(C)C	5482570	CBJWLZNFPSSXJG-APWZRJJASA-N	364.533	5.918	30	50	FKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]43)[C@]2(C)C1=O	252428296	WZOOUDLTRAKAHN-LLRKCLGTSA-N	366.504	5.829	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cccnc1	43761257	PSDVHTSOMJXYAO-UFFVCSGVSA-N	363.273	5.348	30	50	FKEA	
COc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(OC)cc1Cl	100255941	OENYCYKMRNEMNI-FBCYGCLPSA-N	360.624	5.120	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(F)cc1	828269	KJWBQFOAUCFWKJ-DEOSSOPVSA-N	371.455	6.288	30	50	FKEA	
Cc1ccc(C(=O)/C=C/Nc2ccc(Br)c(Cl)c2)cc1	1215426	RKKWOXLQAKRJNT-CMDGGOBGSA-N	350.643	5.219	30	50	FKEA	
CCCCCCCCCCC/C(=N\NC(N)=S)c1cc(C)ccc1O	100166601	XYHCXEHTPJSVDY-RELWKKBWSA-N	363.571	5.159	30	50	FKEA	
CC(=O)O[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	254736683	PXCKOQHPOYLYPE-RPYWUUSJSA-N	358.522	5.086	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1F	2305959	WEMIPFMNJKAQTN-XMMPIXPASA-N	371.455	6.288	30	50	FKEA	
O=C1c2ccccc2N[C@H](c2cccc(Cl)c2)N1N=C1CCCCCC1	4117384	QBZYJWSXYGCSGW-FQEVSTJZSA-N	367.880	5.617	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc([C@@H](C)CC)cc1	97950846	YIAAOEWMDDNBHT-NRFANRHFSA-N	359.598	7.840	30	50	FKEA	
Cc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1	1402680	OLTIUHITCCOROY-UHFFFAOYSA-N	364.495	5.034	30	50	FKEA	
CN(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	711932	SLWMINPSWWNYEP-RUZDIDTESA-N	368.480	5.579	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(SC(F)F)cc2)o1)c1ccc(F)cc1	4746846	TXDBONOAMUTFEN-YRNVUSSQSA-N	374.383	6.297	30	50	FKEA	
CCCSC1=N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1	4907591	SMPKIZUBXHSAGS-UVTDQMKNSA-N	363.891	5.714	30	50	FKEA	
CCCCCCCCCCCCCCc1sc(N)nc1-c1ccccc1	6830023	WYDPIVMKULHMBF-UHFFFAOYSA-N	372.622	7.636	30	50	FKEA	
C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	13552930	DPZXORLWNADUGH-WWEJGBHESA-N	363.288	5.481	30	50	FKEA	
CCCCCCCCCCCCCCCCCC/N=C/c1ccccn1	97944274	JSGFFLLEFIRNPH-WJTDDFOZSA-N	358.614	7.762	30	50	FKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]1C/C(=C\c1ccc[nH]1)C2=O	1857524736	XQGICSGOYOKZIM-WVXLOYPJSA-N	351.534	6.010	30	50	FKEA	
N#Cc1ccsc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1	1875258071	YBRBPSXOJOUFTL-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
Fc1cccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1	32691010	QXRFFQBRFQTPLO-XYGWBWBKSA-N	368.415	5.396	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(ccc3ccccc13)N2	3906316	IEDFXBBCSKRGFM-OAQYLSRUSA-N	359.856	6.058	30	50	FKEA	
C=CCCCCCCCC[C@](C)(O)[C@](C)(O)CCCCCCCCC=C	71786770	HEVRETGKDNZZFP-PSWAGMNNSA-N	366.630	7.102	30	50	FKEA	
COc1ccc2[nH]c3c(c2c1)CCN(C)C(C(=O)c1ccc(C(C)C)cc1)=C3	824758539	JKEREENQISHKCX-UHFFFAOYSA-N	374.484	5.012	30	50	FKEA	biogenic
N#CCc1ccc(NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1	1111978	HPDNSJKCWIOZQI-UHFFFAOYSA-N	372.493	5.438	30	50	FKEA	
C#CCSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	2259038	KNCOCMYPYNOCMJ-UHFFFAOYSA-N	356.450	5.021	30	50	FKEA	
O=C(/C=C/c1ccccc1F)c1c(-c2ccccc2)c2ccccc2[nH]c1=O	4032354	HDJXGAQLBXKDNT-CCEZHUSRSA-N	369.395	5.230	30	50	FKEA	
N#Cc1c(N)nc2c(c1-c1cccc(Oc3ccccc3)c1)CCCCC2	19857671	ZAGAWAXBHFQFEP-UHFFFAOYSA-N	355.441	5.264	30	50	FKEA	
CC(C)N(C)c1cccc(N=C(O)C2CCC(/N=C(/O)C3CC3)CC2)c1	329984310	CDABBFIYWCLDKK-UHFFFAOYSA-N	357.498	5.045	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)cc1	2372903	LDEAZHDBJTVEIA-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(F)cc1	4724895	JYFMEXSLBRCOFZ-RMKNXTFCSA-N	371.751	5.543	30	50	FKEA	
CCCCc1ccc(/C(C)=N/Nc2cc(C)nc(-c3ccccc3)n2)cc1	4947386	KBWQPKUTPRPYJH-NLRVBDNBSA-N	358.489	5.631	30	50	FKEA	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Br)s1	100914390	QOMDXWCOZAMXCY-VXLYETTFSA-N	357.232	5.393	30	50	FKEA	
COc1ccc([C@@H]2CC(=O)C=C(Nc3cc(Cl)cc(Cl)c3)C2)cc1	1210961	WGNDILGJZQCXLI-ZDUSSCGKSA-N	362.256	5.445	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCCCC	6920418	YKNWIILGEFFOPE-UHFFFAOYSA-N	352.691	9.999	30	50	FKEA	biogenic,in-vitro
C[C@H]1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	252453052	YXQINXKZKRYRQM-AWGRLFNYSA-N	374.528	5.285	30	50	FKEA	
O=C1C(c2ccccc2)=C(Nc2ccc(Cl)c(Cl)c2)c2ccccc21	2504495	JNFYTTJEGQYAHX-UHFFFAOYSA-N	366.247	6.170	30	50	FKEA	
COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(-c2ccccc2)cc1	4600327	PVWZRYCEIZSIKL-BUHFOSPRSA-N	374.396	5.079	30	50	FKEA	
CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1cccc(Cl)c1Cl	4072859	DOQLDZCAHXRBIR-CAOOACKPSA-N	357.218	5.033	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(OC(=O)C3CCCCC3)cc2)cc1	4118314	MPRVZMSZKXHNED-CXUHLZMHSA-N	364.441	5.077	30	50	FKEA	
CCCCCCCCCCCCNC(=O)c1cc(Cl)cc(Cl)c1	100700859	PIIQFYZDHLJGBQ-UHFFFAOYSA-N	358.353	6.644	30	50	FKEA	
CCCCCCCCCCCCCCCCCC1SCCCS1	101015495	SOEJJXNHFBXXLY-UHFFFAOYSA-N	358.701	8.444	30	50	FKEA	
N#CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21	1550860	VWVAIBKHFCUSMD-UHFFFAOYSA-N	352.437	5.719	30	50	FKEA	in-vitro
CCCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1	4905459	YDVLYWSVMORSPX-AQTBWJFISA-N	369.511	5.379	30	50	FKEA	
FC(F)(F)C1(C(F)(F)F)SC(C(F)(F)F)(C(F)(F)F)S1	95810899	QKKBOQYIHOYXKK-UHFFFAOYSA-N	364.176	5.108	30	50	FKEA	
CCCCCCCOc1cc(C=O)c(OCCCCCCC)cc1C=O	222350434	ASYHPQABVPFLJM-UHFFFAOYSA-N	362.510	6.010	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=C(C)C[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	254762403	FIFCOJHNNZMPQU-XGPFHZBGSA-N	370.533	5.396	30	50	FKEA	
C=C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257358778	WIYCHBJBFZIFNQ-CYRMBFQRSA-N	356.506	5.006	30	50	FKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1ccc(Cl)c(Cl)c1	4595556	BYHOUAILYSWRGL-WYMPLXKRSA-N	371.271	5.595	30	50	FKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1ccccc1Cl	32123383	NDIIDYADOWZSLW-FPQMYIDKSA-N	370.655	5.361	30	50	FKEA	
CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1	42784429	ZWLJTQTZLWBSFY-UHFFFAOYSA-N	352.458	5.125	30	50	FKEA	
O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccc(Br)cc1	1168310	CGZCVQITLQLNGO-BQYQJAHWSA-N	354.606	5.050	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CC)CCCC	95721966	SFAAOBGYWOUHLU-HSZRJFAPSA-N	368.646	8.227	30	50	FKEA	in-vitro
Cc1ccc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)o1	1857801100	FAXCDVZHMMFRAL-NIEFNTDZSA-N	366.545	6.583	30	50	FKEA	biogenic
COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@H](C#N)c2ccccc2)cc1	1666625	ICPIEEOWUSSCGW-XZOQPEGZSA-N	355.437	5.359	30	50	FKEA	
C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccccn1	2399385	YBEXKRGGUAMFBD-UHFFFAOYSA-N	364.518	5.116	30	50	FKEA	
CCCCCCOc1ccc(/C=N/c2ccc(OCCCC)cc2)cc1	6778118	ZEQLACPGJUEEOJ-LYBHJNIJSA-N	353.506	6.575	30	50	FKEA	
CCCCCCCC[Sn](=O)CCCCCCCC	169743214	LQRUPWUPINJLMU-UHFFFAOYSA-N	361.158	6.129	30	50	FKEA	
Cc1c(CCC(C)C)c(Nc2ccncc2)n2c(nc3ccccc32)c1C#N	6897271	FVNQZRBMOFKFPZ-UHFFFAOYSA-N	369.472	5.395	30	50	FKEA	
CC1(C)CC(=O)C=C(Nc2ccccc2NC2=CC(=O)CC(C)(C)C2)C1	827315	YTPJRGZGOWFGFD-UHFFFAOYSA-N	352.478	5.056	30	50	FKEA	
CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1	4180573	BYLKWMPIZGRAOD-VGOFMYFVSA-N	358.279	5.191	30	50	FKEA	
Cc1c(-c2ccc(Cl)cc2)nc(N)c(C#N)c1-c1ccccc1Cl	20404879	NTLOFGGLEUASNP-UHFFFAOYSA-N	354.240	5.485	30	50	FKEA	
O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21	31291977	VDDWRTZCUJCDJM-SOYKGTTHSA-N	374.439	6.257	30	50	FKEA	
CC(C)c1ccccc1/N=C1\SCCCN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	250471551	PMUKLPMXSHMQKK-TVKFRKTCSA-N	370.562	5.589	30	50	FKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(Cl)c1	5065724	VWDHWLANWCVXMU-UHFFFAOYSA-N	364.857	5.615	30	50	FKEA	
Cc1ccc2oc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(C)c2c1	1119546	AWILRKVFSDMMDG-UHFFFAOYSA-N	350.443	5.114	30	50	FKEA	
C=C(C)CC(=C)Nc1ccc(Cc2ccc(NC(=C)CC(=C)C)cc2)cc1	5943768	FOSGQKGPCZVMNY-UHFFFAOYSA-N	358.529	7.061	30	50	FKEA	
CCCCCCCCOc1cccc(NC(=O)O[C@H]2CN3CCC2CC3)c1	101012028	XVMRJKVTTQGBRK-NRFANRHFSA-N	374.525	5.069	30	50	FKEA	
CCCCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1	2088617621	CBSZFLVBAIAWNJ-OJBMAJLDSA-N	358.569	7.503	30	50	FKEA	
C=CCc1ccc(OCCCCOc2cc(C)ccc2Cl)c(OC)c1	2984299	NBWHKZCTUHUPFL-UHFFFAOYSA-N	360.881	5.624	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(F)cc1	4159725	SSNPOJBUAOCACY-CSKARUKUSA-N	360.306	6.001	30	50	FKEA	
CCCCCCCC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl	97977004	FTAONOYZESRVOW-HNNXBMFYSA-N	365.732	5.272	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1	100969822	NHWSBTLYEOXNSU-UHFFFAOYSA-N	373.581	7.309	30	50	FKEA	
CCN(/N=C/c1ccc2c(c1)c1ccccc1n2CC)c1cccc(C)c1	44075937	VIRJEGJEGJEEDN-KOEQRZSOSA-N	355.485	5.983	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC[C@H]32)C1	253499952	RXZQACCASWKYSX-UGSXVUQPSA-N	373.537	5.347	30	50	FKEA	biogenic
CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253500146	XYGMEFJSKQEBTO-DKNAYJOPSA-N	364.913	5.017	30	50	FKEA	biogenic
Cc1ccc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)o1	1857801101	FAXCDVZHMMFRAL-ZCTPWFJASA-N	366.545	6.583	30	50	FKEA	biogenic
Cc1ccc2cc(C)c(N/N=C/c3ccc(Br)cc3)nc2c1	4982091	ZJUNHDPLGQZMSP-RGVLZGJSSA-N	354.251	5.060	30	50	FKEA	
CN(C)/C=C(\Sc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1	12369760	UWDUDUNVBDWYEW-WJDWOHSUSA-N	352.286	5.371	30	50	FKEA	
CCN(CC)c1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1	787957	ARSMXFLUZCBAGF-UHFFFAOYSA-N	369.472	5.257	30	50	FKEA	
CSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	924029	CTJZAPPHMVMAMW-DEOSSOPVSA-N	371.505	6.235	30	50	FKEA	
O=C1C(c2ccccc2)=C(Nc2cc(Cl)cc(Cl)c2)c2ccccc21	2504476	CCNZHWQCFOJCER-UHFFFAOYSA-N	366.247	6.170	30	50	FKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1	2588956	UWXXDBDQXBPYOG-CIAFOILYSA-N	370.909	5.441	30	50	FKEA	
CCc1c(C)sc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c1C#N	4881051	IXZGMYWYCADXSM-UHFFFAOYSA-N	371.849	5.051	30	50	FKEA	
O=C1SC(SCc2ccccc2Cl)=N/C1=C\C=C\c1ccco1	15016325	ZVQUNVRAIVRWQY-RNEAAXAUSA-N	361.875	5.393	30	50	FKEA	
CC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1	242495174	FXUZUGKUGSWLJI-WKILWMFISA-N	351.421	5.600	30	50	FKEA	
C[O+]=C1C=CC(=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C1	5360724	XRBFETAITFYNNK-UHFFFAOYSA-N	355.482	5.973	30	50	FKEA	
C=CCn1c(SCc2cccc3ccccc23)nnc1-c1ccccc1C	13325869	KXUJKUSOZNVSQU-UHFFFAOYSA-N	371.509	5.885	30	50	FKEA	
N#Cc1nc(-c2ccccc2)oc1N(Cc1ccc(F)cc1)Cc1ccco1	170623739	RTSGYIMJWHEMDX-UHFFFAOYSA-N	373.387	5.152	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(F)c(F)c1	4132937	VDYCMHKOGBWEMF-HXUWFJFHSA-N	354.400	5.187	30	50	FKEA	
C=CC[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2	5283178	JVKTYYLASQUIBY-UHFFFAOYSA-N	374.507	6.260	30	50	FKEA	
CCCCCCCCCC(=O)O[C@H](C)COC(=O)CCCCCCCC	101683488	BBPQTYSGBCCALB-HXUWFJFHSA-N	370.574	6.353	30	50	FKEA	
Cc1csc(/C=C2\CCc3c(cnc4ccc5ccccc5c34)C2=O)c1	1114553	LMNDBKWRNYDFGL-LFIBNONCSA-N	355.462	5.970	30	50	FKEA	
CCCCCCCCCCCC(=O)[C@H](O)CCCCCCCCCCC	100083423	BKGMUAZOCAXREW-HSZRJFAPSA-N	368.646	7.758	30	50	FKEA	
C=C[C@H]1Oc2ccccc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2	662817	LJKUYZCJHAKODU-LJQANCHMSA-N	351.490	5.312	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)CC(=O)N2c1ccccc1F	1079498	FTNARJKTYOPCOT-CQSZACIVSA-N	369.823	5.007	30	50	FKEA	
COc1ccc(Oc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1	1389549	NYURTOFJDLQELN-UHFFFAOYSA-N	370.330	5.440	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1N2	3904854	BUSOCUVNNYZQDO-IBGZPJMESA-N	359.256	5.579	30	50	FKEA	
N#Cc1c(SCc2ccc(F)cc2)nc(-c2ccccc2)c2c1CCC2	4049787	LUZFNPVSMQUUFI-UHFFFAOYSA-N	360.457	5.540	30	50	FKEA	
CCCCCCCCC[C@@H](C)Nc1ccc(NCCCOC(C)C)cc1	101018585	NKFMSLUUDMMFJL-OAQYLSRUSA-N	362.602	6.855	30	50	FKEA	
CC(=O)/C=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1	32609510	NXWHLBUYBDDPIU-WOJGMQOQSA-N	372.287	5.431	30	50	FKEA	
CCCCCCCCCCCCSC(=S)S[C@@H](C)C(=O)O	101651081	CFCFZJHCTNKHGJ-AWEZNQCLSA-N	350.615	6.132	30	50	FKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2	720658	DABAXTUWUIBBPY-JOCHJYFZSA-N	364.464	5.664	30	50	FKEA	
C=CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1	2823947	QGGMUKMIHXWQOS-UHFFFAOYSA-N	357.453	5.094	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2	998641	CLRMRNRDUYGVKU-NRFANRHFSA-N	366.892	5.870	30	50	FKEA	
Clc1ccc(/N=C2\SCCN2c2nc(-c3ccccc3)cs2)cc1	5738633	PUWODLIKCDAYCZ-JZJYNLBNSA-N	371.918	5.704	30	50	FKEA	
C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl	1174710	OCCIVOHFTTUPMH-UHFFFAOYSA-N	365.256	5.512	30	50	FKEA	
CCCCCCCCCOc1ccc(C(=O)c2ccc(OC)cc2)cc1	3142278	RDUOHFCFEYLEPD-UHFFFAOYSA-N	354.490	6.056	30	50	FKEA	
CCCCn1c(N=Cc2cc(Cl)cc(Cl)c2O)nc2ccccc21	252679694	QAILIFPQCMHGLK-UHFFFAOYSA-N	362.260	5.599	30	50	FKEA	
Cc1c(C(C)C)c(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N	633690	KWOJVOZVNWVJMQ-UHFFFAOYSA-N	358.420	5.674	30	50	FKEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(F)cc1	1467951	OVIBDWQCJDSCRD-UHFFFAOYSA-N	356.404	5.279	30	50	FKEA	
O=C(/C=C/c1ccccc1Cl)c1ccc(NC(=O)c2cccs2)cc1	4844312	QRXZFQZJQMAMGW-FMIVXFBMSA-N	367.857	5.550	30	50	FKEA	
CCN(CC)c1ccc(/C=N/Nc2nc(-c3cccs3)cs2)cc1	5061069	ZHPIBIMILNIRTE-XDHOZWIPSA-N	356.520	5.164	30	50	FKEA	
CCCCCCCCCCCCSc1ccnc2cc(Cl)ccc12	101356681	IHTDOIRFNPFHNL-UHFFFAOYSA-N	363.998	7.901	30	50	FKEA	
Cc1ccc(CSc2oc(-c3cccc4ccccc34)nc2C#N)cc1	170623858	KTGSNFXIAIYSDX-UHFFFAOYSA-N	356.450	5.967	30	50	FKEA	
C[C@@H](/N=C(/O)c1cnc(Br)s1)c1cccc2ccccc12	328592535	MULOOKGOMJMERN-SNVBAGLBSA-N	361.264	5.125	30	50	FKEA	
CCCCc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1CCC	18276762	ZKYKMEYQJFZOCB-UHFFFAOYSA-N	372.310	5.260	30	50	FKEA	
S=C(Nc1cccc2ccccc12)N1CCS/C1=N\c1ccccc1	5571995	CBQRMLGSEBONRZ-MRCUWXFGSA-N	363.511	5.273	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O	28537958	UYZIMGIUGBXMOC-IBGZPJMESA-N	355.563	5.837	30	50	FKEA	
CCCCCCCCCCNC(=O)C(=O)NCCCCCCCCCC	100069812	MUNPUTOESFSWAI-UHFFFAOYSA-N	368.606	5.500	30	50	FKEA	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/COC(C)=O	257438623	HSANNLXBHKRHSH-IBRMJRLXSA-N	362.510	5.140	30	50	FKEA	biogenic
N#Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1Oc1cccc(Cl)c1	3128376	BUJSHGJVMKEWNB-UHFFFAOYSA-N	374.749	6.085	30	50	FKEA	
Cc1cc2c(cc1C)N[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2	4075102	GNKYXIFUGIFCKE-HXUWFJFHSA-N	352.503	5.587	30	50	FKEA	
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)c(Cl)c1	6208393	GNAVTXOWEDMLRT-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
N#Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cs1	1875342913	MVPPLVAULJQRAM-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
CC1(C)CC(=O)c2cc(C#N)c(SCc3ccc(Cl)cc3)nc2C1	1142241	CWKHZTMQOPDEGL-UHFFFAOYSA-N	356.878	5.054	30	50	FKEA	
Cc1ccccc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2	1173640	ZGIMETWAQUEUFO-XMMPIXPASA-N	368.480	5.853	30	50	FKEA	
C=CCOC[Sn](CCCC)(CCCC)CCCC	169832073	BONVCZMVTCUJQN-UHFFFAOYSA-N	361.158	5.577	30	50	FKEA	
Cc1cccc(C(C)C)c1N=C(O)CC[C@@H]1CCCN1C(=O)OC(C)(C)C	328590634	PRVBOWZWHXKJRW-KRWDZBQOSA-N	374.525	5.886	30	50	FKEA	
CC(C)(C)c1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O	3902091	ZKIOLZULAHLFJY-YDZHTSKRSA-N	364.493	5.310	30	50	FKEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1	5101025	TUUKKKBLZJTFAO-OAQYLSRUSA-N	366.486	5.055	30	50	FKEA	
Fc1ccc(N/C(S)=N\c2ccc(OCc3ccccc3)cc2)cc1	8682657	WKHMYYHRQKSTTL-UHFFFAOYSA-N	352.434	5.434	30	50	FKEA	
Cc1cccc(NC(=O)c2ccccc2OCc2cccc(C#N)c2)c1C	1141104	OFHYIUXZAHFECU-UHFFFAOYSA-N	356.425	5.006	30	50	FKEA	
Cc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)o1	720701	IDMANFBPFONUMS-NRFANRHFSA-N	350.462	5.427	30	50	FKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)cc1	828721	OJTFROUYTDSIIY-LFPIHBKWSA-N	373.883	6.413	30	50	FKEA	
Cc1scc(C(=O)Nc2sc3c(c2C#N)CCC3)c1-c1ccccc1	4805862	LNPZBJAEJVCHSL-UHFFFAOYSA-N	364.495	5.398	30	50	FKEA	
Clc1ccc(/N=C/c2ccc(/C=N/c3ccc(Cl)cc3)cc2)cc1	18022598	ITCBZDBGGMJBQB-RNIAWFEPSA-N	353.252	6.495	30	50	FKEA	
CCCCCCCCCCCCCCCCC[C@H](O)S(=O)(=O)O	59681862	FAOVOOSCPCMNFQ-GOSISDBHSA-N	350.565	5.454	30	50	FKEA	
CCc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1018048	WOMRMTMMZUCUKM-RUZDIDTESA-N	353.465	6.076	30	50	FKEA	
O=C1C(Nc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21	1395150	XCMVSSDTUHRYEY-UHFFFAOYSA-N	357.434	5.182	30	50	FKEA	
CCOc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1C	2822333	MIZSEZGOYNNAFU-ATVHPVEESA-N	369.511	5.297	30	50	FKEA	
C=CCSC1=N/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)S1	4845125	WQWDFAQLMUQSPZ-UVTDQMKNSA-N	361.875	5.490	30	50	FKEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	5101023	TUUKKKBLZJTFAO-NRFANRHFSA-N	366.486	5.055	30	50	FKEA	
OC1=NCCCC[C@H]1C/C(O)=N/CC1(Sc2ccccc2)CCCC1	329271298	HZZRKODZLYOPRS-INIZCTEOSA-N	360.523	5.195	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccn1	1168319	BOHKRRDLMPXASS-QHCPKHFHSA-N	354.453	5.544	30	50	FKEA	
Cn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	245238795	AZOKMFUETPLROZ-GZCBVYBTSA-N	366.549	5.415	30	50	FKEA	
Cc1c(C(C)C)c(Nc2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N	634597	GGXYFPXTVMBTNB-UHFFFAOYSA-N	374.875	6.188	30	50	FKEA	
N#Cc1cccc(CSc2nc3cc(C(F)(F)F)ccc3s2)c1	5077678	SBJNAUBTXOXNSK-UHFFFAOYSA-N	350.390	5.479	30	50	FKEA	
CCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1	44136973	IJKLNWDDXMHCFX-UHFFFAOYSA-N	369.464	6.177	30	50	FKEA	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	254705786	CGEVFSWVWBKTII-CLPMPKECSA-N	370.621	7.351	30	50	FKEA	
Cc1cc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)ccc1Br	1216950	KLYGOZPHMSXQTI-HNNXBMFYSA-N	356.263	5.200	30	50	FKEA	
CCCOc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1	2865644	WXTKZEYCNNIBRW-UHFFFAOYSA-N	367.836	5.268	30	50	FKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1c(F)cccc1Cl	4953736	PXYJXFUSLRRKEY-DHDCSXOGSA-N	363.866	5.383	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1	5394823	VCMSBKSIKBURFU-YRNVUSSQSA-N	360.284	5.880	30	50	FKEA	
CCCCCCCCCCCCOCCCNC(=O)c1cccc(N)c1	49722824	DEENFHPOCNYUFP-UHFFFAOYSA-N	362.558	5.326	30	50	FKEA	
C=C(C)[C@H]1C/C(=N\O)[C@]2(C)CCC3=C(CCc4cc(OC)ccc43)[C@@H]2C1	169657980	AZCLQBCVFBYTHR-YBICXBMOSA-N	351.490	5.628	30	50	FKEA	
Cn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1	252430851	OEFVYGZGLIGBOP-YEIRZJSWSA-N	366.549	5.415	30	50	FKEA	
O=C(/C=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	1162465	JCOBNVMYTSMYPI-VOTSOKGWSA-N	359.269	5.533	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	408691764	PHMSXEQUGRBREW-OVCLIPMQSA-N	362.856	6.124	30	50	FKEA	
Clc1ccccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	6864554	VDWCWBCTWWBPND-BUVRLJJBSA-N	372.859	5.639	30	50	FKEA	
Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(F)c1	170619426	GIGPLIKZGVACSB-CCEZHUSRSA-N	367.423	6.245	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(/C(C)=N/O)=CC[C@H]32)C1	2083131600	RXZQACCASWKYSX-TXTDFMPYSA-N	373.537	5.347	30	50	FKEA	
OC1=NCc2ccc(N=C(O)C3(c4cccc(Cl)c4)CCCC3)cc21	329358888	HRPZETMREQGUIO-UHFFFAOYSA-N	354.837	5.258	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1	4159721	LKBDOMDZHBNVAL-PKNBQFBNSA-N	373.235	6.158	30	50	FKEA	
Cc1cc(C)c(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c(=O)[nH]1	4953412	KCLDKZXMTNMDRD-QGOAFFKASA-N	363.844	5.069	30	50	FKEA	
Cc1cc(C)c(C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc2)c(=O)[nH]1	4953422	FBGNMJKPWYHMGS-CPNJWEJPSA-N	363.844	5.069	30	50	FKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@@]21C	32911574	PWZUUYSISTUNDW-QVXKZJQXSA-N	364.529	5.228	30	50	FKEA	biogenic
C=C1CC[C@H]2/C(C)=C/C[C@H]3[C@@H](C(C)C)[C@H](O)C[C@]3(C)[C@H](O)/C=C(\C)CC[C@@H]12	238749313	OHABHHQPUHXDEY-CRJDLSTQSA-N	372.593	5.666	30	50	FKEA	
N#Cc1cscc1C(=O)Nc1ccccc1-c1nc2ccccc2s1	1875342642	APQLTFIDIRWXQI-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
CC(=O)O[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254736684	PXCKOQHPOYLYPE-VBDCWYQGSA-N	358.522	5.086	30	50	FKEA	
CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328592481	WFZXQUNSXPVZOD-OAQYLSRUSA-N	373.452	5.429	30	50	FKEA	
C[C@H]1CCc2c(sc(/N=C/c3ccc(-c4cccs4)s3)c2C#N)C1	705018	ZUXDMXPEIZYFKM-OVMKCGGTSA-N	368.552	6.285	30	50	FKEA	
CC(/C=N/N1CCN(Cc2cccc3ccccc23)CC1)=C\c1ccccc1	12342804	SYIJIWYKGGEVID-YHBSDWMLSA-N	369.512	5.047	30	50	FKEA	
CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1	20617805	OURIUSQIWKKBAX-UWJYYQICSA-N	371.521	5.311	30	50	FKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCC(=O)OC	27644519	WBYKJDXNMZXEMM-GGMSBKLZSA-N	358.522	5.849	30	50	FKEA	in-vitro
C#CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	95803985	SCMAJJQBADBBSM-UUHZKILRSA-N	370.577	5.091	30	50	FKEA	in-vitro
CCCCCCCC(=O)Nc1sc(C)c(-c2ccc(CC)cc2)c1C#N	97941900	RHAUFPJDNVNIKU-UHFFFAOYSA-N	368.546	6.457	30	50	FKEA	
CC(=O)/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	100068162	VFMZNWQBFDUAKS-MHWRWJLKSA-N	373.296	5.766	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccco1	4284094	WHCIGUGLJSHWAQ-QPJJXVBHSA-N	366.722	6.108	30	50	FKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	4973598	IQHYSXSFSDWXMH-YEJXKQKISA-N	362.454	5.321	30	50	FKEA	
CCCCCCCCCCCOC(=O)CCCCCCCCCCC	137148421	JHDNXONYKMEEBK-UHFFFAOYSA-N	354.619	7.981	30	50	FKEA	
C=CCNc1nnc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)s1	2861280	WDMHUORFQNUQHN-UHFFFAOYSA-N	352.246	5.370	30	50	FKEA	
CCn1c2ccccc2c2cc(/C=N/Nc3ccccc3[N+](=O)[O-])ccc21	4309435	GBMFBXZLEWQFFG-HYARGMPZSA-N	358.401	5.169	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc2ccccc12	6782430	WYBAKDKPABIXAL-XMMPIXPASA-N	368.480	6.062	30	50	FKEA	
N#Cc1c(O)nc2c(c1-c1ccc(-c3ccc(Cl)cc3)o1)CCCC2	252489114	JFTQCKLPKQNZJO-UHFFFAOYSA-N	350.805	5.118	30	50	FKEA	
C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1	4819972	FFHYHBCJFBNCCL-PKNBQFBNSA-N	350.643	5.301	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O	102313970	NWODYZCQADERLP-VHEBQXMUSA-N	367.574	6.005	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C(C(C)=O)=C(C)C[C@H]32)C1	253497331	NELMHAIFXJZDST-NUPPUFDQSA-N	370.533	5.396	30	50	FKEA	
CCN1C(=C/C=N/c2ccccc2)N(CC)c2cc(Cl)c(Cl)cc21	1882630	CSJUPLAKKSKSQQ-SSDVNMTOSA-N	360.288	5.904	30	50	FKEA	
C[C@@](O)(C#C[C@@](C)(O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	22018704	PXWFDWYURHEITI-CLJLJLNGSA-N	366.460	5.112	30	50	FKEA	
O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cc2ccccc2o1	2115971	SWEPJKUHSNMGGH-ZEQRLZLVSA-N	370.404	5.335	30	50	FKEA	biogenic
Clc1nnc(NN=C(c2ccccc2)c2ccccc2)c2ccccc12	4311678	YKDUNVOKRUPPGN-UHFFFAOYSA-N	358.832	5.148	30	50	FKEA	
N#Cc1cscc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1	1875342718	DPTGWFMVLGSPDS-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
O=C1ON(c2ccccc2)[C@H](c2ccc(F)cc2)N1c1cccc(Cl)c1	2412533	TVRFLTZUJVOSAY-LJQANCHMSA-N	368.795	5.556	30	50	FKEA	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(=O)[nH]2)cc1	4002336	LTSAFYSYOMQELV-UHFFFAOYSA-N	355.224	5.196	30	50	FKEA	
O=C(/C=C/c1ccccc1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	5680557	CGBQFYFQBUDGEE-AWNIVKPZSA-N	369.247	6.682	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccn1)Nc1ccccc1N2	18116792	ACCKYZZYUGOSOR-XDHUDOTRSA-N	367.452	5.061	30	50	FKEA	
N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1cccc(Cl)c1	100404428	GOVZRNVRLFZAHZ-CMDGGOBGSA-N	356.212	5.603	30	50	FKEA	
CCCCCCC[C@@H](C)Nc1ccc(N[C@H](C)CCCCCCC)cc1	101018454	VDRDLXVBEGDBKO-FGZHOGPDSA-N	360.630	8.008	30	50	FKEA	
Cc1ccccc1CSc1nc(-c2ccccc2)c2c(c1C#N)CCC2	4051660	XOEJTZVZFGETNJ-UHFFFAOYSA-N	356.494	5.710	30	50	FKEA	
CCCCCCCCNC(=N)c1ccc(C(=O)OCC2CCCCC2)cc1	17654936	ZBQNDZWYSICVFN-UHFFFAOYSA-N	372.553	5.699	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1	100443529	WYSLEDGAQJVVSL-UHFFFAOYSA-N	363.542	7.455	30	50	FKEA	
Oc1ccc2ccccc2c1C=Nc1ccc(N=Nc2ccccc2)cc1	254848712	LLHTVCHNLOWMLO-UHFFFAOYSA-N	351.409	6.711	30	50	FKEA	
CCCSC1=N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)S1	4913899	HJRUJOPAKDYVMS-LGMDPLHJSA-N	355.484	5.592	30	50	FKEA	
O=C(Oc1ccc(F)cc1C(=O)/C=C/c1ccc(Cl)cc1)c1ccco1	4184804	RRIZDEGLUBOZCX-WEVVVXLNSA-N	370.763	5.187	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccc1	1066583	MKQHDZXEGIWABH-JOCHJYFZSA-N	353.465	6.040	30	50	FKEA	biogenic
CCCC/C=C/CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	85610544	WVHQJXPRVZBEFP-VOTSOKGWSA-N	362.510	5.738	30	50	FKEA	
CCCCCCC[C@H](C)Nc1ccc(N[C@@H](C)CCCCCCC)cc1	101018455	VDRDLXVBEGDBKO-VXKWHMMOSA-N	360.630	8.008	30	50	FKEA	
CCSCCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	2838572	VKMRQVRMIFLLGH-UHFFFAOYSA-N	374.478	5.546	30	50	FKEA	
O/C(=N/C1CC1)c1ccc(NCc2ccc(C(F)(F)F)cc2)cc1Cl	328590513	GNTXJSOYFIEOPD-UHFFFAOYSA-N	368.786	5.438	30	50	FKEA	
CCCCCCCC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl	3150368	FTAONOYZESRVOW-OAHLLOKOSA-N	365.732	5.272	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1cccs1)Nc1ccc3ccccc3c12	1158113	UULUOIVMRDGMHX-JOCHJYFZSA-N	359.494	6.211	30	50	FKEA	
Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3)n2)cc1	4947450	YQPVLHCPDQXFTE-KOEQRZSOSA-N	364.452	5.565	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	18276646	GYJVSRHQFCTWSW-UUOWRZLLSA-N	367.452	5.061	30	50	FKEA	biogenic
Cc1ccc2c(-c3ccccc3)c(C(=O)/C=C/c3cccs3)c(=O)[nH]c2c1	170618931	YSEYCJGSGZFOAK-ZRDIBKRKSA-N	371.461	5.461	30	50	FKEA	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(-c3ccccc3)cc2)c1	5738441	GIXZQWSSGNBPSO-YDZHTSKRSA-N	368.339	5.614	30	50	FKEA	
CCCCCCCCCCCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1	100167260	QWCRNQDDHOHARC-FOCLMDBBSA-N	360.498	5.645	30	50	FKEA	
O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1cc2ccccc2o1	2115968	SWEPJKUHSNMGGH-RPWUZVMVSA-N	370.404	5.335	30	50	FKEA	biogenic
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	4541709	GTJVCHVSXJDZSX-DEDYPNTBSA-N	360.456	6.917	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc2ccccc2c1	5190848	KEDJVKCDDQVXKS-XMMPIXPASA-N	368.480	6.062	30	50	FKEA	
COCC1(n2cnc(-c3ccccc3)c2-c2cccc(C#N)c2)CCCC1	65468714	WBHLOKOOGQQDRY-UHFFFAOYSA-N	357.457	5.004	30	50	FKEA	
BrC(=C\c1ccccc1)/C=N/Nc1nc2ccccc2s1	12564451	IHKXCMICVXHQGX-CGZFJWOTSA-N	358.264	5.130	30	50	FKEA	
C=CCn1c(CC2CCCCC2)nnc1SCc1ccccc1Cl	17074491	QWAHKPJYZDGNTO-UHFFFAOYSA-N	361.942	5.533	30	50	FKEA	
CCCCCCCCC1(CCCCCCCC)OC(=O)c2ccccc21	100857369	ORFSRYZFHXUTCB-UHFFFAOYSA-N	358.566	7.554	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1	644102	XAOSWMJJLWRIBT-UHFFFAOYSA-N	350.458	5.087	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccc3ccccc3c12	711182	YKZAVHLZSIQPTR-QHCPKHFHSA-N	359.856	6.167	30	50	FKEA	
O=C1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1cccc(Cl)c1	2412532	TVRFLTZUJVOSAY-IBGZPJMESA-N	368.795	5.556	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(C)cc1	4990013	UDHKSSJHEVTOSU-OVVQPSECSA-N	366.468	5.750	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C(C(C)=O)=C(C)C[C@H]32)C1	253497330	NELMHAIFXJZDST-DRRJAYDASA-N	370.533	5.396	30	50	FKEA	
CC(C)c1ccc(/C=C(\C(=O)c2cccnc2)c2nc3ccccc3o2)cc1	4865607	AHHJUVAYQZGBBF-XSFVSMFZSA-N	368.436	5.770	30	50	FKEA	
CCCCCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1	5860643	FPNJTABJICDEAD-RCCKNPSSSA-N	366.490	5.059	30	50	FKEA	
Cc1cccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1	170612628	QGGBVTQYAFLPOI-ZVHZXABRSA-N	372.859	5.705	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2	1182312	BBGUUWAUOVWNJQ-LJQANCHMSA-N	359.256	5.579	30	50	FKEA	
COc1ccc(C2=C(C)[C@@H](C#Cc3ccccc3)c3ccccc3O2)cc1	2292280	VACXJPUZTJTKOX-JOCHJYFZSA-N	352.433	5.654	30	50	FKEA	
CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC#N	2745229	MCLIFLKKEVCMKR-UHFFFAOYSA-N	374.465	5.208	30	50	FKEA	
CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1	4522523	XRJCFZUOXQVWGF-NWILIBCHSA-N	360.501	5.039	30	50	FKEA	biogenic
CCCCC[C@@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21	253471012	KCFIEPUKOHPQSM-OAHLLOKOSA-N	358.445	5.089	30	50	FKEA	
Cc1nc(C#N)c(NCc2ccc(Oc3cccc(Cl)c3C)cc2)o1	2050025157	WWAFQZUSCYOYMO-UHFFFAOYSA-N	353.809	5.221	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=NO)CC[C@H]32)C1	1857666429	DGKAJFBWCOTIQA-NQNIXMJNSA-N	373.537	5.347	30	50	FKEA	
OC(=Nc1ncc(C2CCCCC2)s1)[C@@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2	329811161	RGOQZRVLNLGCJN-MHDGFBEUSA-N	374.428	5.135	30	50	FKEA	
CC(Nc1cc(C(F)(F)F)ccc1Cl)=C1C(=O)c2ccccc2C1=O	2582199	VDVZTDBHHUWQBP-UHFFFAOYSA-N	365.738	5.124	30	50	FKEA	
Cc1ccc(-c2cc(C#N)c(=O)n(Cc3c(Cl)cccc3Cl)c2)cc1	3133747	WCIVZHUWXNSBKG-UHFFFAOYSA-N	369.251	5.051	30	50	FKEA	
COc1ccccc1N=N/C(=N/Nc1ccccc1OC)c1ccccc1	257370761	YWOWUMSEXNSQJW-QVUWNOBLSA-N	360.417	5.261	30	50	FKEA	
CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	658418	UYXZSFLUIKBBGD-FOCLMDBBSA-N	356.425	5.121	30	50	FKEA	
C=CCc1cccc2cc(C(=O)Nc3cc(Cl)ccc3Cl)c(=O)oc12	1173326	JZSAXPASVCCOPG-UHFFFAOYSA-N	374.223	5.081	30	50	FKEA	
CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC	8437777	JQCXWCOOWVGKMT-UHFFFAOYSA-N	362.510	5.941	30	50	FKEA	biogenic,in-vitro
CC1C/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1	22013771	MLIWQXBKMZNZNF-PWDIZTEBSA-N	370.416	7.036	30	50	FKEA	
Cn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1	1857525367	OEFVYGZGLIGBOP-KLPYYGLISA-N	366.549	5.415	30	50	FKEA	
COc1ccc([C@H]2CC(=O)C=C(Nc3cc(Cl)cc(Cl)c3)C2)cc1	1210963	WGNDILGJZQCXLI-CYBMUJFWSA-N	362.256	5.445	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1	4114520	RQGINYHSPFFVKT-JYFOCSDGSA-N	366.460	6.096	30	50	FKEA	
Cc1nc(CSc2nsc(/C=C/Nc3ccccc3)c2C#N)cs1	100147160	NMUUOQUZXLMABN-BQYQJAHWSA-N	370.528	5.155	30	50	FKEA	
CCCCCCCCCCCCCCCCSC#C[Si](C)(C)C	169805651	DATQZJXHGXLKEN-UHFFFAOYSA-N	354.720	8.039	30	50	FKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)c1	5900779	LEBZCMBCJLQYSQ-FYJGNVAPSA-N	366.490	5.012	30	50	FKEA	
O=C1/C(=C/Nc2ccc(Cl)cc2)[C@H](c2ccccc2)c2cccc(F)c21	13395789	GEPZAISBSMTRKM-ITICKHJUSA-N	363.819	5.803	30	50	FKEA	
CCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N)cc1	101172448	NHWQHAUDYCYZMY-UHFFFAOYSA-N	368.587	5.248	30	50	FKEA	
C=C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257358779	WIYCHBJBFZIFNQ-NENAYYCWSA-N	356.506	5.006	30	50	FKEA	
c1ccc(CN2CC/C(=N/OC(c3ccccc3)c3ccccc3)C2)cc1	1857798304	RVDXARODUDOHPB-BZZOAKBMSA-N	356.469	5.055	30	50	FKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2c(C)cc(C)cc2Cl)c1	953125	AKMHKFADZDIGAV-UHFFFAOYSA-N	356.897	6.047	30	50	FKEA	
Cc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	1018050	FTVUKAMUGNWXQC-VWLOTQADSA-N	367.492	6.458	30	50	FKEA	
Cc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1C	1170733	SBFDYEOPYKTLLJ-UHFFFAOYSA-N	355.437	5.174	30	50	FKEA	
CCCCCCCCCCCC(=O)c1ccc2cc(N(C)C)ccc2c1	2565843	JHDGGIDITFLRJY-UHFFFAOYSA-N	353.550	7.009	30	50	FKEA	
O=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1	5204356	FOPDSAMNMFFILI-LFYBBSHMSA-N	368.841	5.517	30	50	FKEA	
Cc1cc(C(F)F)nc(SCc2ccc(Br)cc2)c1C#N	6400097	ZGFRZCABWQDQSQ-UHFFFAOYSA-N	369.234	5.254	30	50	FKEA	
CCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1	33353060	PRSJVBQKECISKG-UHFFFAOYSA-N	369.617	7.246	30	50	FKEA	
CCCCCCCCNC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1	100288303	BSZMZGJZKYCQCT-UHFFFAOYSA-N	367.574	5.391	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cc2ccccc2o1	4194411	QVUVLFYYGFWFAK-CSKARUKUSA-N	359.337	5.497	30	50	FKEA	
CCCC[P+](CCCC)(CCCC)Cn1nnnc1-c1ccccc1	4529903	OTCMZDKMFPSPOT-UHFFFAOYSA-N	361.494	5.716	30	50	FKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1CCC(=O)OC	27644533	WBYKJDXNMZXEMM-ROZQCSHQSA-N	358.522	5.849	30	50	FKEA	in-vitro
O=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)Sc2ccccc21	12375536	UTJXEMLNXRZYKV-BKUYFWCQSA-N	362.425	5.734	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c[nH]c2ccccc12	18277049	LTNCYQFXOBZKNO-QFIPXVFZSA-N	357.457	5.390	30	50	FKEA	biogenic
N#Cc1nc(-c2cccs2)oc1N(Cc1ccco1)Cc1cccs1	170623776	NEXXXMMXSQHVFA-UHFFFAOYSA-N	367.455	5.136	30	50	FKEA	
O=C1/C(=C\c2cccnc2)C[C@@H](c2ccccc2)C/C1=C\c1cccnc1	253415760	WAXHMGHMFJEPRG-DRCHMOQISA-N	352.437	5.090	30	50	FKEA	
CCOc1ccccc1N/C(C)=C/C(=O)c1ccc(Br)cc1	4819174	GBFUAGXVDJXGSF-OUKQBFOZSA-N	360.251	5.046	30	50	FKEA	
CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C	200303179	VXLBBSLCTFTKOE-UHFFFAOYSA-N	354.258	5.445	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccccc1C	1069805	YPKBQXBXGVRZEO-QHCPKHFHSA-N	354.453	5.416	30	50	FKEA	
CCCCCCCCCCCCCCC/C=C/c1ccc(N(C)C)cc1	102314639	MOTSTBWSVIXRBR-VHEBQXMUSA-N	357.626	8.247	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CCC[C@@H]3CCCC[C@H]32)C(=O)c2ccccc21	216304894	NUUNXYJGPKCBLC-YESZJQIVSA-N	352.474	5.655	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(F)cc1)Nc1ccc3ccccc3c12	1157965	CSHZGKLGCKVZRL-DEOSSOPVSA-N	371.455	6.288	30	50	FKEA	
N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N	663442	NXPLOWTYCPHLMP-UHFFFAOYSA-N	367.886	5.799	30	50	FKEA	
COc1ccc2ccccc2c1/C=N/n1c(C2CCCCC2)n[nH]c1=S	2341912	OFJSCIWFAANHAS-FYJGNVAPSA-N	366.490	5.032	30	50	FKEA	
Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccc2ccccc2c1	2544953	YZLSNYQVEFWWOX-UHFFFAOYSA-N	360.416	5.657	30	50	FKEA	
CCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)cc12	2583758	KWRFASVVDCCIEJ-UHFFFAOYSA-N	352.272	5.586	30	50	FKEA	in-vitro
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4759561	UULGBMTZWWSLQB-NYHFZMIOSA-N	373.481	5.123	30	50	FKEA	
COc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	1162361	OCFVBTYIOWNNQC-CMDGGOBGSA-N	355.743	5.176	30	50	FKEA	
C/C(=N/OCO/N=C(\C)c1ccccc1Cl)c1ccccc1Cl	4770214	VTTWIPRKYCBVFG-AYRZQKSOSA-N	351.233	5.132	30	50	FKEA	
Cc1cc(Nc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N	6275664	ARTHWYFHDYRREF-UHFFFAOYSA-N	367.239	5.718	30	50	FKEA	
N#Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2	2669118	JCDDUZXKXAPLBE-UHFFFAOYSA-N	372.493	5.269	30	50	FKEA	
O=C(C/C=N\OCc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)cc1	12958083	TUQONRLMLYZJNE-ZBKNUEDVSA-N	372.635	5.145	30	50	FKEA	
C=CCc1ccc(OCCCOc2cccc3ccc(C)nc23)c(OC)c1	13285154	LECJJAACCIDEPD-UHFFFAOYSA-N	363.457	5.128	30	50	FKEA	
Cc1cccc(C(C)C)c1N=C(O)CC[C@H]1CCCN1C(=O)OC(C)(C)C	328590635	PRVBOWZWHXKJRW-QGZVFWFLSA-N	374.525	5.886	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC	101360624	RUQRVWDPBZDRBU-FQEVSTJZSA-N	370.574	6.353	30	50	FKEA	
Clc1cccc(/C=N/N=C2c3ccccc3-c3ccccc32)c1Cl	2988362	MKOUCGROVKLYDU-FSJBWODESA-N	351.236	5.845	30	50	FKEA	
Cc1ccc2nc(C)c(C(=O)/C=C/c3ccccc3)c(-c3ccccc3)c2c1	4753697	BZIMHVYRWOPFLS-JQIJEIRASA-N	363.460	6.415	30	50	FKEA	
O=C1C(O)=C(CCCC[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C(=O)c2ccccc21	254526158	NCHVXENYWKKANN-SQNIBIBYSA-N	366.501	6.045	30	50	FKEA	
Cc1cc(C#N)ccc1N(C(=O)c1sc(-c2ccccc2)nc1C)C1CC1	134184862	MXVQKVUVXUZCCQ-UHFFFAOYSA-N	373.481	5.108	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CCC[C@H]3CCCC[C@@H]23)C(=O)c2ccccc21	216304942	NUUNXYJGPKCBLC-IXDOHACOSA-N	352.474	5.655	30	50	FKEA	
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	256409533	CREVIXFSUWYGRJ-ZNSLFNHRSA-N	370.533	5.411	30	50	FKEA	
COc1ccccc1/N=N/C(=N/Nc1ccccc1OC)c1ccccc1	15635848	YWOWUMSEXNSQJW-OJKLJAQXSA-N	360.417	5.261	30	50	FKEA	
N#Cc1c(SCc2ccccc2)nc(-c2ccccc2)c2c1CCCC2	2313192	ULTQHHLEHUHILE-UHFFFAOYSA-N	356.494	5.791	30	50	FKEA	
Cc1cc(/N=C/c2c3ccccc3cc3ccccc23)ccc1Br	2171480	ZKHZDSYDEMUEOO-ZVHZXABRSA-N	374.281	6.815	30	50	FKEA	
C(/C=N/c1cccc(/N=C/C=N/Nc2ccccc2)c1)=N\Nc1ccccc1	3129921	XCMZPCYSZSCDKK-OZNRLXPGSA-N	368.444	5.287	30	50	FKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1	4348378	AIYDKXQZJFZXJQ-UHFFFAOYSA-N	352.522	5.223	30	50	FKEA	
Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)c1	19720748	JMGYMTPWXNAQKQ-IRLDBZIGSA-N	369.464	5.037	30	50	FKEA	
CC(C)(C)c1cc(/C=N/[C@H]2c3ccccc3C[C@H]2O)c(O)c(C(C)(C)C)c1	100073588	MMNHXVSQIRTBOZ-FOYRYCBESA-N	365.517	5.064	30	50	FKEA	
O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(F)cc1	96324963	GTHYBNAZZXVGPN-JYRVWZFOSA-N	367.232	5.024	30	50	FKEA	
CCCCCCCCCCCc1nn2c(=O)c3ccccc3nc2s1	97941885	WRHKGFOZQNRCDM-UHFFFAOYSA-N	357.523	5.378	30	50	FKEA	
OC(=Nc1cnn(C/C(O)=N/C2CC2)c1)C1(C2CCCCC2)CCCCC1	328920054	AYIWAGKEARUUKM-UHFFFAOYSA-N	372.513	5.121	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCC1CCCCC1	100012534	YVTPTBVYGTYTKP-UHFFFAOYSA-N	350.675	9.608	30	50	FKEA	in-vitro
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl	2343294	SZFWPEKKTTXLRA-GIJQJNRQSA-N	355.294	5.177	30	50	FKEA	
CCCO/N=C(\c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	5468683	TZIHPOQTFXRJFS-MPDJFOPNSA-N	358.825	5.183	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1	86050961	ZOLJFBQEKSZVCB-UHFFFAOYSA-N	359.598	7.887	30	50	FKEA	in-vitro
CCCCCCCCCCCCCCCCCCOc1ccccc1N	100309476	UWBLXNSLVDXPPV-UHFFFAOYSA-N	361.614	7.909	30	50	FKEA	
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1c(Cl)cccc1Cl	2276362	JSYAVMINBADQCO-GIJQJNRQSA-N	355.294	5.177	30	50	FKEA	
Cc1ccc2sc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)nc2c1	3087838	IDQUTWVAOUUNJV-LPYMAVHISA-N	373.437	5.931	30	50	FKEA	
O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc2ccccc2c1	4996073	QWNBPIUKRQHJMD-LDADJPATSA-N	364.857	5.385	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1	5382184	YTWULESIMLUWNG-SRZZPIQSSA-N	362.285	5.953	30	50	FKEA	
CCCCCCCC[S@@](=O)c1sc2nc3c(cc2c1N)CCCC3	33354135	LNWNSZQYKALKJS-DEOSSOPVSA-N	364.580	5.225	30	50	FKEA	
CCN1C(=CC=Nc2ccccc2)N(CC)c2cc(Cl)c(Cl)cc21	254869213	CSJUPLAKKSKSQQ-UHFFFAOYSA-N	360.288	5.904	30	50	FKEA	
CC1(C)OB(CCCCCCCCCO[C@H]2CCCCO2)OC1(C)C	1772575801	ADXFQBNZFSZLRI-GOSISDBHSA-N	354.340	5.353	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc3ccccc3c12	1232560	RGUNQNCVZQGTLX-HSZRJFAPSA-N	370.408	5.421	30	50	FKEA	
N#C[C@H](c1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl	3111046	RZAXPFOSTTZHOJ-LLVKDONJSA-N	364.676	5.428	30	50	FKEA	
CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCO	95777129	BNGLZYYFFZFNDJ-WUKNDPDISA-N	350.591	5.730	30	50	FKEA	
C=C(C)COc1ccc(-c2c3cn[nH]c3nc3c2oc2cc(O)ccc23)cc1	218294226	DPGCSVCALMNSMC-UHFFFAOYSA-N	371.396	5.185	30	50	FKEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cc(Cl)c(Cl)cc2Cl)c1	2164889	JVACUKISAHBOII-NGYBGAFCSA-N	364.015	5.959	30	50	FKEA	
N#Cc1c(Cl)nc(N/N=C/c2ccc(Cl)cc2)c(Cl)c1Cl	13764446	NTMAKPIOXDYYCL-KPSZGOFPSA-N	360.031	5.013	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccc(O)c(C)c1	101357529	UOVAQDKLAVJVFV-UHFFFAOYSA-N	374.609	8.145	30	50	FKEA	
N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)C1	426628378	ZZOUWFAVNSHUFI-ZDUSSCGKSA-N	359.256	5.036	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)o1	4152225	XPZSURZTTFBGDZ-VQHVLOKHSA-N	357.203	5.507	30	50	FKEA	
O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1cccc(Cl)c1	4592281	VLPGZBFTSCWBQY-UHFFFAOYSA-N	360.240	5.005	30	50	FKEA	
Cc1ccc2[nH]c(=O)c(C(=O)/C=C\c3ccccc3)c(-c3ccccc3)c2c1	15724499	LCSSWLIVMOHRDX-SQFISAMPSA-N	365.432	5.400	30	50	FKEA	
CN(C)c1ccc(/C=N/c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1	15772450	IHNJTQVBLBPBEC-RPCRKUJJSA-N	370.500	5.320	30	50	FKEA	
N#Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1Cl	985311	DWXHVTZDRSDMGH-UHFFFAOYSA-N	360.800	5.088	30	50	FKEA	
CCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)Cc1ccccc1	97950627	UBHDSOZILBGALL-JOCHJYFZSA-N	362.578	5.726	30	50	FKEA	
CC1(C)CC(O)=C/C(=N/c2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)C1	102601212	CLDMFAQTQHZONA-JOBCEDDSSA-N	365.517	5.604	30	50	FKEA	
O[C@]12CCCC[C@H]1[C@H](c1ccccc1)[C@H]1CCC[C@H]2/C1=N/Nc1ccccc1	245240310	QYOXYFORJPSJMA-SKHRERTBSA-N	374.528	5.590	30	50	FKEA	
CC[C@@H]1CCC[C@@H]1C(=O)N(Cc1ccccc1)c1cc(Cl)ccc1C#N	2325817619	HGZIEMXQMLNXOY-XLIONFOSSA-N	366.892	5.571	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(F)c1	715015	YDTDMCIGWOBHIC-DEOSSOPVSA-N	371.455	6.288	30	50	FKEA	
COc1c(Cl)cc(Cl)cc1/C=N/OC(=O)Nc1ccc(Cl)cc1	1226008	OPCUONYUROXEOH-UFWORHAWSA-N	373.623	5.238	30	50	FKEA	
Cc1ccccc1/N=C1\SCCN1C(=S)Nc1cccc(Cl)c1	3106295	QPYBRXPFBBURFX-JZJYNLBNSA-N	361.923	5.082	30	50	FKEA	
CS[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	4217670	MTOGCFGVYHTEAT-QQYXXPEKSA-N	360.563	5.065	30	50	FKEA	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C	36372070	VXKSEYDZMNUMAZ-ZPLYMWLFSA-N	374.565	5.268	30	50	FKEA	
CN(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	711931	SLWMINPSWWNYEP-VWLOTQADSA-N	368.480	5.579	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccccc1F	1082723	ZSLMHHMOZPMRCV-QHCPKHFHSA-N	371.455	6.180	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1Br	5112755	QEHKGVWDNVFMNG-UXBLZVDNSA-N	367.242	5.507	30	50	FKEA	
CCCCCCCCCCCCCCCCOC[C@@H](CO)SC(C)=O	64859108	SJNRNWWBXZOALQ-OAQYLSRUSA-N	374.631	6.125	30	50	FKEA	in-vitro
Cc1ccc2nc(N/N=C/c3cccc(F)c3)nc(-c3ccccc3)c2c1	170612409	FEVFXSBSPLEWQK-ZVHZXABRSA-N	356.404	5.190	30	50	FKEA	
N#Cc1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2n2ccccc12	1403747	LOCHNUHQKPADJI-UHFFFAOYSA-N	366.342	5.562	30	50	FKEA	
Cc1cc(N/C=C/C(=O)c2ccc(Cl)cc2)ccc1Br	1215634	ADDHRPQGNJOCKV-CMDGGOBGSA-N	350.643	5.219	30	50	FKEA	
Clc1ccc(/N=C/c2c3ccccc3cc3ccccc23)c(Cl)c1	17110220	YRNNQBRUTGXDEU-ZMOGYAJESA-N	350.248	7.050	30	50	FKEA	
C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O	71786189	HIXVLAPRLADCMJ-LZBRWLDZSA-N	364.576	5.197	30	50	FKEA	
CCCCCCCCCCCCCCc1scnc1-c1ccccc1	100813185	LLTDSKDABKLDHC-UHFFFAOYSA-N	357.607	8.054	30	50	FKEA	
N#CCc1ccc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc1	2979394	CCMSPEOFHHZKNR-UHFFFAOYSA-N	358.466	5.297	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4759572	UULGBMTZWWSLQB-QRQCRPRQSA-N	373.481	5.123	30	50	FKEA	
FC(F)(F)c1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1	2171351	SPQMAOSIRSFMIH-AFUMVMLFSA-N	355.359	6.035	30	50	FKEA	
FC(F)(F)c1cccc(N=CC=CNc2cccc(C(F)(F)F)c2)c1	2044355469	RZUIQNCSIZJPGE-UHFFFAOYSA-N	358.285	6.052	30	50	FKEA	
Cc1c(CCC(C)C)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N	1467936	WBURLDPNKNZZOY-UHFFFAOYSA-N	360.505	5.247	30	50	FKEA	
COc1ccc(/C=C\C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	4530957	PFUQRCNWCBDKSE-RAXLEYEMSA-N	366.501	5.892	30	50	FKEA	
Clc1ccc(/C=N/c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1	17995184	MSQKRZFWBVBWFU-RNIAWFEPSA-N	353.252	6.495	30	50	FKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCC	59044820	HSTPHGVFCSNXJB-UHFFFAOYSA-N	368.626	6.273	30	50	FKEA	
N#Cc1sccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1	1875343169	SLDIIAGOAOGJKQ-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
C=CCOc1cccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1	2834943	PUJHZHQVVBBMTM-AQTBWJFISA-N	367.495	5.155	30	50	FKEA	
O=C(/C=C/c1ccc(F)cc1)c1ccc(OC(=O)c2cccs2)cc1	4118269	HBIOYQKGDGYFBQ-LFYBBSHMSA-N	352.386	5.003	30	50	FKEA	
CC(C)N(CCC(C#N)(CCN(C(C)C)C(C)C)c1ccccc1)C(C)C	39254060	QDBROSUJUQULGD-UHFFFAOYSA-N	371.613	5.466	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1	169805628	RFNDJWSLRCPRRM-GOSISDBHSA-N	356.152	5.180	30	50	FKEA	
CCOc1cccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1	4998852	UOKCORXEHHSTGL-ACCUITESSA-N	360.251	5.046	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@H]2c1cccs1	5068035	ZVLOHQBXAGFJRI-OAQYLSRUSA-N	360.482	5.497	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC	70455483	QSQLTHHMFHEFIY-UHFFFAOYSA-N	354.619	7.981	30	50	FKEA	biogenic,in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(/C(C)=N\O)[C@@]4(C)CC[C@H]32)C1	242649238	RXZQACCASWKYSX-UBCNVOSOSA-N	373.537	5.347	30	50	FKEA	
COc1ccc(/C=C/C=C2\N=C(SCc3ccccc3)SC2=O)cc1	15016581	XADXUZWURKNLRM-WCTLISOUSA-N	367.495	5.155	30	50	FKEA	
C[C@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349697	QJKBUSGUNXZSRG-UADNSMAOSA-N	358.566	5.543	30	50	FKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(F)cc1	828719	GZCWTSSLHJRBAM-BSEYFRJRSA-N	357.428	5.898	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1	97950872	AKTNFINCBVUXEH-UHFFFAOYSA-N	374.609	8.139	30	50	FKEA	in-vitro
CCCCCCCCCCCC[n+]1c(SC)sc2ccccc21	100700353	UPICHPRPIZDBBV-UHFFFAOYSA-N	350.617	6.832	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)OC	101360622	RUQRVWDPBZDRBU-HXUWFJFHSA-N	370.574	6.353	30	50	FKEA	
COc1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1	2994227	AVUKFCRGLCCUAI-CCEZHUSRSA-N	359.425	5.179	30	50	FKEA	
CC(C)(C)c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)cc1	4060775	BAHKJVNSCPNORN-KOEQRZSOSA-N	358.485	6.009	30	50	FKEA	
CC1=CC[C@H](C[C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)C1(C)C	5482569	CBJWLZNFPSSXJG-VQIMIIECSA-N	364.533	5.918	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(Cl)cc1	35653406	FGDXACUJOQHBOY-RGVLZGJSSA-N	372.837	5.208	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=C(C)C[C@@H]4[C@@H]3CC[C@H]2C1	257347678	PPEIBJONECDUEC-FVNDEGPNSA-N	370.533	5.396	30	50	FKEA	
COc1cccc(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)c1O	1095961	YJQRBTUAISQJFF-YDZHTSKRSA-N	365.816	5.036	30	50	FKEA	
N#Cc1c(-c2ccccc2)cc(NC2CCCCC2)n2c1nc1ccccc12	6144003	ZVAMKEUGOUZEJZ-UHFFFAOYSA-N	366.468	5.771	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)O	100990495	NNFVBMSZYDDWSM-UHFFFAOYSA-N	370.574	6.656	30	50	FKEA	
OC(=Nc1ncc(C2CCCCC2)s1)[C@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2	329811159	RGOQZRVLNLGCJN-HBJVGIJOSA-N	374.428	5.135	30	50	FKEA	
FC(F)(F)c1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	2147299	SVKKDJPGYCKAJV-AFUMVMLFSA-N	355.359	6.035	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1	100097352	HWEOYOXBRATLKT-UHFFFAOYSA-N	373.625	7.678	30	50	FKEA	
C=CCCCCC[C@]12C=C[C@H]3[C@@H](C=C1)[C@]3(CCCCCC=C)S2(=O)=O	257357362	NRIQSYHKIXTDGL-COPRSSIGSA-N	360.563	5.537	30	50	FKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1CCC1CCCCC1	13285571	PVZXPWNIIISHON-KRWDZBQOSA-N	373.537	5.047	30	50	FKEA	
Cc1ccc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)o1	253500694	FAXCDVZHMMFRAL-GAPCUGBCSA-N	366.545	6.583	30	50	FKEA	biogenic
N#C/C(=N/Nc1ccccc1C(F)(F)F)c1nc(-c2ccccc2)cs1	5008538	OPZHYLBIJYIYCO-MYYYXRDXSA-N	372.375	5.169	30	50	FKEA	
CC1(C)OB(c2cccc(-c3cccc(-c4ccccc4)c3)c2)OC1(C)C	199827521	JVOFKEAEKBTFCW-UHFFFAOYSA-N	356.274	5.320	30	50	FKEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)o1	4321507	AUANDHSLYZNAOW-BUHFOSPRSA-N	354.409	5.337	30	50	FKEA	
CCOc1ccc(/C=N/c2ccc3c(c2)Cc2cc([N+](=O)[O-])ccc2-3)cc1	1501792	BQYFYJZZEUOTDJ-OEAKJJBVSA-N	358.397	5.315	30	50	FKEA	
CCCCCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C	3121713	WAXUBJCBNWGLIX-UGKGYDQZSA-N	364.533	6.326	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1	100309470	VHLNNLJPJGVFRU-UHFFFAOYSA-N	361.614	7.909	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	15745802	QDKSABZAGBFWKA-OAQYLSRUSA-N	350.437	5.356	30	50	FKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1F	59627019	QGBCLZKFOBOWMX-UHFFFAOYSA-N	369.211	5.255	30	50	FKEA	
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(F)cc1	828718	GZCWTSSLHJRBAM-JBEBIEQOSA-N	357.428	5.898	30	50	FKEA	
CCN(/N=C/c1ccc2c(c1)c1ccccc1n2CC)c1ccccc1C	44075934	ZBZXBQAWGRIJEX-KOEQRZSOSA-N	355.485	5.983	30	50	FKEA	in-vitro
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3C(C)(C)C3(C)C)c2C#N)C1	2105185	IRKNGVIFJXOHEZ-CYBMUJFWSA-N	372.578	5.782	30	50	FKEA	
Cc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2cccs2)cc1	4279005	JLBXGBUIOPLGFZ-CSKARUKUSA-N	366.413	5.311	30	50	FKEA	
CC(C)c1ccc(/C=C/C(=O)c2cc([C@H](C)C(=O)O)cc(Cl)c2O)cc1	4528973	ZMIVTBLKKICUSC-PPGNKHEKSA-N	372.848	5.253	30	50	FKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1	4989979	QXXLRDRDKCXKHC-BUVRLJJBSA-N	368.440	5.060	30	50	FKEA	
C[C@H]1CCC(=O)[C@@H](Sc2nc(C3CC3)cc(-c3cccs3)c2C#N)C1	1184546	TZGSWVGQBJEWSI-BUXKBTBVSA-N	368.527	5.409	30	50	FKEA	
Cc1ccc(-c2nc(SCc3ccccc3)nc(NC(C)C)c2C#N)cc1	1383229	VFVIZCPXFOIHQN-UHFFFAOYSA-N	374.513	5.436	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC	85659318	ZYNDJIBBPLNPOW-ZHACJKMWSA-N	352.603	7.757	30	50	FKEA	
C=CCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1	4845513	BBRQFPNAOIMZTG-AQTBWJFISA-N	367.495	5.155	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	4973600	IQHYSXSFSDWXMH-LRTDBIEQSA-N	362.454	5.321	30	50	FKEA	
O=[N+]([O-])c1cc2oc3c(c2c(C=Nc2ccccc2Cl)c1O)CCCC3	252679981	UJVGLDBEFDFFRI-UHFFFAOYSA-N	370.792	5.329	30	50	FKEA	
C=C[C@]1(C)[C@H](O)CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]21C	257347571	LCPAUIIWRMSYSN-YPHFPQEHSA-N	362.554	5.124	30	50	FKEA	
Clc1ccc(S/N=C(\c2ccccc2)C(Cl)(Cl)Cl)cc1	1782840	COONVMKQDQLNRX-CPNJWEJPSA-N	365.112	6.207	30	50	FKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4759558	UULGBMTZWWSLQB-OYHNWAKOSA-N	373.481	5.123	30	50	FKEA	
C/C(=N\Nc1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1	4947639	QXBAMYLGTGTJCB-PXLXIMEGSA-N	365.274	5.952	30	50	FKEA	
COc1cc(/C=C/C(=O)c2ccc3ccccc3c2O)ccc1N1CCCC1	95217942	PLWDBDHQYOIBBE-UKTHLTGXSA-N	373.452	5.050	30	50	FKEA	in-vitro
CC1(C)OB(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)OC1(C)C	203240318	WUXIRZBTTICLCG-UHFFFAOYSA-N	369.273	5.083	30	50	FKEA	in-vitro
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1	655648	NCWZIVGNXOOUHR-IFMALSPDSA-N	369.464	5.037	30	50	FKEA	
O=C(/C=C/c1ccccc1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O	3901188	JEJZROYEQZOSRD-FOCLMDBBSA-N	351.405	5.091	30	50	FKEA	
CCCCCCCCCCCCN(Cc1ccccc1)Cc1ccccc1	137089036	GHYXECUZMBBBGN-UHFFFAOYSA-N	365.605	7.610	30	50	FKEA	
CCCCCCCCCc1noc(-c2ccccc2Br)n1	2904520	MGDNELPFMYWHBJ-UHFFFAOYSA-N	351.288	5.792	30	50	FKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccco4)c3c2C1	4680476	VADZJGFRTIAEIW-HJQVIKLGSA-N	368.506	5.271	30	50	FKEA	
Cc1ccccc1[C@H](C)CNc1oc([C@@H]2C[C@@H]2c2ccccc2)nc1C#N	227155237	LRUACYQBQSTZHF-NSISKUIASA-N	357.457	5.341	30	50	FKEA	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1	1858359	OPROYDUDUVHFLA-OAHLLOKOSA-N	366.530	5.640	30	50	FKEA	
CC(/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S)=C\c1ccccc1	5789131	WPFNBKSQDYMSEC-SUZRTUOYSA-N	354.866	5.198	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2Cl)nc1N	20389406	ICUFSVGAPXTSBB-UHFFFAOYSA-N	374.658	5.830	30	50	FKEA	
CCOc1ccc(OCC)c(/N=C/C=C2\N(C)c3ccccc3C2(C)C)c1	22339299	BNOKUXAOXIAKKR-ZKBXAQDQSA-N	364.489	5.498	30	50	FKEA	
CCCCCCCCOc1cc2c(c3ccccc13)-c1ccccc1[C@H]2O	100690134	OUKKKDJSKQOGDI-RUZDIDTESA-N	360.497	6.641	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@H]2c1cccs1	1080102	JGWPSHIGQONXTF-ZDUSSCGKSA-N	369.461	5.051	30	50	FKEA	
Clc1cc(Cl)cc(/N=C/c2c3ccccc3cc3ccccc23)c1	2171031	BRAAFQHGAGSXHU-ZMOGYAJESA-N	350.248	7.050	30	50	FKEA	
CSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1	2882699	YWIODPMSHZWILH-UVTDQMKNSA-N	363.548	5.321	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc([C@H](C)CC)cc1	97950847	YIAAOEWMDDNBHT-OAQYLSRUSA-N	359.598	7.840	30	50	FKEA	
C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1	169982911	ZKAIKLSJORSSIP-UHFFFAOYSA-N	374.559	5.715	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccc3ccccc3c12	711181	YKZAVHLZSIQPTR-HSZRJFAPSA-N	359.856	6.167	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccn1	18143685	BMXZRRVQUZBCGN-HSZRJFAPSA-N	354.453	5.435	30	50	FKEA	
C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1Cc1ccccn1	65370422	URSAVHNCFNYMCL-UHFFFAOYSA-N	367.452	5.225	30	50	FKEA	
CCCCCCCCCCCCCCCCCc1nc2ccccc2[nH]1	100069866	HBTSVVOLHPRTJA-UHFFFAOYSA-N	356.598	7.977	30	50	FKEA	
C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@H]2C)CCC32SCCS2)OC1=O	71786188	HIXVLAPRLADCMJ-LRHNDGHRSA-N	364.576	5.197	30	50	FKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1	6310795	XBFPTRHITZFVLT-UHFFFAOYSA-N	360.505	5.755	30	50	FKEA	
CCC[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(C)cc3)c2C#N)C1	2761739	YMXNPNFISDQCJK-CQSZACIVSA-N	353.491	5.477	30	50	FKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccccc3C(F)(F)F)o2)c1	5898324	DFWVGFKCCKSGNI-SSDVNMTOSA-N	360.291	5.624	30	50	FKEA	
CC(C)c1ccc(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	20607960	NMHVSUIJDPABGG-OAHLLOKOSA-N	366.530	5.439	30	50	FKEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1	100003533	UTEIJUFUJLBTTG-LAMRRIJQSA-N	364.792	6.414	30	50	FKEA	
Cc1ccsc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	659282	JQZKPSQIQWWCHN-QFIPXVFZSA-N	373.521	6.519	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Oc1ccccc1[C@H]2CC(=O)c1cccs1	859894	VEYPORIKFFGXGC-CQSZACIVSA-N	352.455	5.140	30	50	FKEA	
CCCCCCCCCOc1ccc(/C=C2\SC(=S)NC2=O)cc1	100348282	DIDILHHTRIRRLB-VKAVYKQESA-N	363.548	5.305	30	50	FKEA	
COc1ccc(/C(=C\Nc2ccc(Cl)cc2Cl)C(C)=O)cc1OC	100301537	BVMRPISLLQYRDM-UVTDQMKNSA-N	366.244	5.053	30	50	FKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C	253596322	PWZUUYSISTUNDW-LFCBLZOASA-N	364.529	5.228	30	50	FKEA	
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	682860	ZAEQLXSBCPQHLU-JOCHJYFZSA-N	362.473	5.307	30	50	FKEA	
O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@@H]1c1cc2ccccc2o1	2115970	SWEPJKUHSNMGGH-DNQXCXABSA-N	370.404	5.335	30	50	FKEA	biogenic
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)CCCCCCCCCC2	35930539	VEBODRZWWVMWDE-UHFFFAOYSA-N	367.924	6.075	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O	59144567	XOAIXMQPJQVGRV-IBGZPJMESA-N	353.547	5.543	30	50	FKEA	in-vitro
CCCCCCCCCCCCNS(=O)(=O)c1c(C)cc(C)cc1C	100702196	GVWMUJOYADIDQL-UHFFFAOYSA-N	367.599	5.811	30	50	FKEA	
CC(O)=Nc1ccc(C(=O)N(C2CCCC2)[C@H](C)c2ccccc2)cc1	328595665	ZZMVOUKCIWENMA-MRXNPFEDSA-N	350.462	5.441	30	50	FKEA	
CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21	14979621	JLUGWHXZCKLPBY-UHFFFAOYSA-N	371.565	6.697	30	50	FKEA	in-vivo
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N(Cc1ccccc1)Cc1ccccc1)C2	100920121	KPABHBXUSARNKJ-WIOPSUGQSA-N	359.513	5.598	30	50	FKEA	
C[C@@H]1CCC(=O)[C@@H](Sc2nc(C3CC3)cc(-c3cccs3)c2C#N)C1	1184547	TZGSWVGQBJEWSI-BLVKFPJESA-N	368.527	5.409	30	50	FKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1	4674697	IPJCYLHXJVDDJL-UHFFFAOYSA-N	374.532	6.145	30	50	FKEA	
CCCCCCCCCCCCSCC(=O)Nc1ccc(F)cc1	100699474	JABRBCFHPLSWML-UHFFFAOYSA-N	353.547	6.418	30	50	FKEA	
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCC	101012082	LUXGCPOHJRKRKQ-UHFFFAOYSA-O	367.642	5.846	30	50	FKEA	
CCCCCCCCCCCCCCCCCC1=NC(C)(C)C[C@H](C)N1	95890327	KPXZRUNVUHGZDF-QFIPXVFZSA-N	364.662	7.807	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C(=O)c2ccccc21	642081	AWYKAOYJOQIVKI-IKGGRYGDSA-N	352.474	5.655	30	50	FKEA	
CC1=C(C)C[C@H]2C(=O)C3=C(C(=O)[C@H]2C1)C1c2ccccc2C3c2ccccc21	13562432	OQKCVEGGYZEAEO-FDRBHKFBSA-N	366.460	5.088	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(C=NO)cc1	254876325	VNFNTKWCBUWOGT-UHFFFAOYSA-N	361.570	7.355	30	50	FKEA	
CCCCCCCCCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2	8398138	SZXWZXKUAVEZDA-UHFFFAOYSA-N	356.554	5.918	30	50	FKEA	biogenic
C=C[C@H]1[C@H](C(C)C)CC[C@]1(C)C[C@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](C)CC[C@]132	71786207	WJZBFDUFCBPPMR-BWHYSAMPSA-N	356.594	6.673	30	50	FKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1SCc1ccc(F)cc1	170623859	LVSYKYUMRNVIRG-UHFFFAOYSA-N	360.413	5.798	30	50	FKEA	
CCOc1ccc(/N=C2/S/C(=N/c3ccccc3)C3=C2CCCC3)cc1	253408508	YBAUPCDLYRAXEF-MBALSZOMSA-N	362.498	6.463	30	50	FKEA	
C=CCc1ccc(OCCCOc2cc(Cl)ccc2Cl)c(OC)c1	2984832	WKMRCDQWWBGNNC-UHFFFAOYSA-N	367.272	5.578	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)c(Cl)c1	43761266	QCCJCNKQMDSUNX-SRZZPIQSSA-N	362.285	5.953	30	50	FKEA	
COc1ccc([C@@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	672245	NORBYHLKYVGTTQ-QFIPXVFZSA-N	362.473	5.226	30	50	FKEA	
O=c1[nH]c2ccc(/N=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cc2[nH]1	1213107	JRLCXMUTXQZRBC-ZVBGSRNCSA-N	372.211	5.174	30	50	FKEA	
O=C(/C=C/c1ccccc1F)c1ccc(NC(=O)c2cccs2)cc1	4828821	LCZCUXVSCUFDCH-FMIVXFBMSA-N	351.402	5.036	30	50	FKEA	
O=C1C=C/C(=C(\c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21	1700221	VDDWRTZCUJCDJM-PNHLSOANSA-N	374.439	6.257	30	50	FKEA	
CN[C@@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C	19792980	QCJXFRJCDSLUKQ-AREMUKBSSA-N	365.476	5.285	30	50	FKEA	
O=[N+]([O-])c1ccc(N/N=C2\CCCCC23CCCCCC3)c([N+](=O)[O-])c1	43761473	UMJYNKGDTXTNRR-LVZFUZTISA-N	360.414	5.186	30	50	FKEA	
O=C(/C=C/Nc1ccc(N/C=C/C(=O)c2ccccc2)cc1)c1ccccc1	1199700	FPQDTZGVOYOVNE-YTEMWHBBSA-N	368.436	5.304	30	50	FKEA	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1c2ccccc2cc2ccccc12	3996863	GCDWLJRJBOQYON-CCEZHUSRSA-N	361.444	6.679	30	50	FKEA	
C[Si](C)(C)C#Cc1c2ccccc2c(C#C[Si](C)(C)C)c2ccccc12	169795047	XJMULQBEYKPFGJ-UHFFFAOYSA-N	370.644	6.451	30	50	FKEA	
Cc1ccc([C@@H](/N=C(/O)COc2ccc3c(c2)CCC3)c2ccccn2)cc1	328591419	LYPNSJDGWXGKKN-XMMPIXPASA-N	372.468	5.004	30	50	FKEA	
CCCCCCCCOc1ccc(C(=O)c2ccc(N(C)C)cc2)cc1	2088034	ZNTJXKNFWWYWPG-UHFFFAOYSA-N	353.506	5.723	30	50	FKEA	
COc1ccc(Sc2nccc(-c3ccc(Cl)cc3)c2C#N)cc1	4053725	NWPOAAIIZQCBPJ-UHFFFAOYSA-N	352.846	5.433	30	50	FKEA	
Cn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857525410	AZOKMFUETPLROZ-WVXLOYPJSA-N	366.549	5.415	30	50	FKEA	
CC(=O)c1cccc(/N=C/c2ccc(OC(=O)Nc3ccccc3)cc2)c1	2141287	BDHRXYRWPXNMLH-HZHRSRAPSA-N	358.397	5.251	30	50	FKEA	
CCCC(=O)/[S+]=c1\ssc2c1-c1cc(OC)ccc1NC2(C)C	3880336	VMYBJHJRBYJWNT-UHFFFAOYSA-N	366.553	5.087	30	50	FKEA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=C/C(=O)c2ccccc2)cc1	4114054	AQUDAQATXWUGHF-HBKJEHTGSA-N	354.405	5.202	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12	711196	DFVAIDXEMCSXKN-QHCPKHFHSA-N	370.408	5.421	30	50	FKEA	
CC(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1	4842461	VDVPWGCDFBWILJ-UHFFFAOYSA-N	372.449	5.164	30	50	FKEA	
C=CCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	2273745	MQMGYUHNKFDGPK-UHFFFAOYSA-N	358.466	5.574	30	50	FKEA	
Cc1sc(NC(=O)COc2ccc(C3CCCCC3)cc2)c(C#N)c1C	2884668	KLQXACLVFXREBV-UHFFFAOYSA-N	368.502	5.302	30	50	FKEA	
Cc1ccc(C(=O)/C=C(\Nc2ccccc2O)C(=O)c2ccc(C)cc2)cc1	100759082	SNRXYQHKOYCGTB-QNGOZBTKSA-N	371.436	5.071	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC[C@H]32)C1	250666266	RXZQACCASWKYSX-VYRFHVIGSA-N	373.537	5.347	30	50	FKEA	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1Br	724692	VLAIUTQRAKFIMR-CMDGGOBGSA-N	350.643	5.219	30	50	FKEA	
C=C[C@]1(C)[C@H](O)CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C	257347569	LCPAUIIWRMSYSN-AZWSAXANSA-N	362.554	5.124	30	50	FKEA	
C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1c(C)cc(C)cc1C	334156925	AEOVWQPGBUCYTK-UHFFFAOYSA-N	368.933	6.214	30	50	FKEA	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccc3ccccc3c21	804894	BVVYKCVZSIUWGU-QHCPKHFHSA-N	355.437	5.413	30	50	FKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccc1	4674088	UZVQSHTUWOEBCQ-UHFFFAOYSA-N	368.484	5.622	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)OCc1ccco1	101020009	LLZYPXWKSIVVJP-UHFFFAOYSA-N	364.570	7.584	30	50	FKEA	
CCc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1	870000	UKZAWTTUBNGNBI-DEOSSOPVSA-N	354.453	5.471	30	50	FKEA	
C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	2526547	JJJGWRPDCQICFP-UHFFFAOYSA-N	363.457	5.284	30	50	FKEA	
CCCCCCCCc1cc(Br)sc1Br	2567526	PJGBSUPPENVFAD-UHFFFAOYSA-N	354.151	6.176	30	50	FKEA	in-vitro
C(=N/c1ccc2[nH]c3ccc(/N=C/c4ccccc4)cc3c2c1)\c1ccccc1	3128813	ADLAGHAWPHZCJN-XUIWWLCJSA-N	373.459	6.822	30	50	FKEA	
CC[C@@H]1C[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1/C(C)=N\O	253505586	GIIPSNRPRUJDDZ-MWEPLJBMSA-N	372.553	5.882	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	4973627	GAGQKTZKOCOLBV-IVZQSRNASA-N	373.481	5.123	30	50	FKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O	8234389	BHATUINFZWUDIX-UHFFFAOYSA-O	364.616	5.042	30	50	FKEA	in-vitro
FC12CC3(F)CC(F)(C1)C(=C(C(F)(F)F)C(F)(F)F)C(F)(C2)C3	100858063	DKEFKLVPRHTQMQ-UHFFFAOYSA-N	356.203	5.232	30	50	FKEA	
C=CCSC1=N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1	4845446	SXQUESJYXZCQGW-UVTDQMKNSA-N	361.875	5.490	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2	5218517	LIPDIHMQWKLRDP-NRFANRHFSA-N	350.437	5.356	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O	100005635	DIOYAVUHUXAUPX-KHPPLWFESA-N	353.547	5.567	30	50	FKEA	in-vitro
Cc1ccc(C(=O)/C=C(/Nc2ccccc2O)C(=O)c2ccc(C)cc2)cc1	100134884	SNRXYQHKOYCGTB-RCCKNPSSSA-N	371.436	5.071	30	50	FKEA	
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2Cl)cc1	4558687	PYALRJHHXIQCEI-UHFFFAOYSA-N	363.912	5.047	30	50	FKEA	in-vitro
O=C1/C(=N\Nc2cc(C(F)(F)F)ccc2Cl)Sc2ccccc21	6133561	NYBCPMVRBSVIJJ-KGENOOAVSA-N	356.756	5.073	30	50	FKEA	
CCCCCCCCP(CCCCCCCC)CCCCCCCC	6921187	RMZAYIKUYWXQPB-UHFFFAOYSA-N	370.646	9.550	30	50	FKEA	in-vitro
O=[N+]([O-])c1ccccc1SC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2913702	OEMPIRLAVYTMAF-UHFFFAOYSA-N	373.196	5.113	30	50	FKEA	
O=C1/C(=C\c2ccccc2)CN(Cc2ccccc2)C/C1=C\c1ccccc1	13590316	VATOZJIGHBQVFX-DRPBVWSQSA-N	365.476	5.239	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=C(C)C[C@@H]3[C@H]4CC=C(C(C)=O)[C@]4(C)CC[C@H]32)C1	254762391	FIFCOJHNNZMPQU-BAIJKGBASA-N	370.533	5.396	30	50	FKEA	
CN(C)c1ccc(/C=N/Nc2nc(-c3cccc4ccccc34)cs2)cc1	4982307	YCHSSFJJCRCFLA-OEAKJJBVSA-N	372.497	5.475	30	50	FKEA	
CCCCCCCC[Si](CCCCCCCC)CCCCCCCC	195814911	QTKHQYWRGFZFHG-UHFFFAOYSA-N	367.758	9.563	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2	720659	DABAXTUWUIBBPY-QFIPXVFZSA-N	364.464	5.664	30	50	FKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(Br)c2C#N)cc1	756923	JSJINAUHXMUFLS-UHFFFAOYSA-N	365.230	5.058	30	50	FKEA	
Oc1c(C=Nc2ccc(Cl)cn2)cc(Br)c2ccccc12	252679923	TUGOUMQGISEBSN-UHFFFAOYSA-N	361.626	5.107	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	253499748	MZWRIOUCMXPLKV-NRDNFVPKSA-N	356.506	5.006	30	50	FKEA	biogenic
N#C[C@@H](C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2ccc(F)cc2)cs1	2325710631	QMIZPCLPHNHOMG-IBGZPJMESA-N	374.440	5.399	30	50	FKEA	
CCCCCCCCCCCCCC(=O)NCc1cc(C)c(C)cc1C	97950596	MCIWEBMJUCWUJW-UHFFFAOYSA-N	359.598	6.929	30	50	FKEA	
C=CCn1c2ccccc2c2nnc(SCc3ccccc3Cl)nc21	714241	YPRLQHZTNUGDFY-UHFFFAOYSA-N	366.877	5.111	30	50	FKEA	
Cc1sc(NC(=O)c2sc3cccc(F)c3c2Cl)c(C#N)c1C	4750388	QGGROFWYXSGKDF-UHFFFAOYSA-N	364.854	5.496	30	50	FKEA	
CCCCCCCCCCCC(=O)Nc1nnc(CC2CCCC2)s1	8454441	MBWXCJOPBFMFMV-UHFFFAOYSA-N	365.587	6.130	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc(F)cc1	4194414	UDNMEXKLQIPYTI-RMKNXTFCSA-N	361.199	6.289	30	50	FKEA	
Cc1cccc2c(B3OC(C)(C)C(C)(C)O3)cn([Si](C)(C)C(C)(C)C)c12	169794304	ORYMTBONBFGEQG-UHFFFAOYSA-N	371.406	5.102	30	50	FKEA	
N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N	4702702	VNWFBDNPAQMDRO-UHFFFAOYSA-N	351.431	5.285	30	50	FKEA	aggregator
CCCCCCCC(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl	100555923	FLGWIJWLYAFDSY-OAHLLOKOSA-N	366.716	5.238	30	50	FKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1	995998	BUWOPXQBUGEAJA-LLVKDONJSA-N	374.456	5.301	30	50	FKEA	
CCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1	4808272	IUSYGJHVCXSHKQ-UHFFFAOYSA-N	356.636	5.496	30	50	FKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	4973601	IQHYSXSFSDWXMH-ASSNKEHSSA-N	362.454	5.321	30	50	FKEA	
CSc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	924031	CTJZAPPHMVMAMW-XMMPIXPASA-N	371.505	6.235	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(/C(C)=N\O)[C@@]4(C)CC[C@H]32)C1	253501620	OVKSHCIVDWZSJD-BTPGYLACSA-N	371.521	5.267	30	50	FKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1	2105100	MZWRIOUCMXPLKV-RFOVXIPZSA-N	356.506	5.006	30	50	FKEA	biogenic,in-vitro
CCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1	60239233	JQSSXIRDGUMPNP-UHFFFAOYSA-N	354.490	6.143	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	642085	AWYKAOYJOQIVKI-IXDOHACOSA-N	352.474	5.655	30	50	FKEA	
CCC/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1	43761315	RXUUDZUDMONSTH-HEHNFIMWSA-N	366.446	5.335	30	50	FKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)o1	2765234	AMHHOBQNDLBAJG-UHFFFAOYSA-N	351.446	6.014	30	50	FKEA	
O=C1C(O)=C(CCC[C@@H]2CCC[C@H]3CCCC[C@H]23)C(=O)c2ccccc21	4552447	NUUNXYJGPKCBLC-IKGGRYGDSA-N	352.474	5.655	30	50	FKEA	
C/C(=N\OC(=O)c1cccc2ccccc12)c1ccc(Br)cc1	4956419	BFXQIHOXCHVIHV-FYJGNVAPSA-N	368.230	5.183	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1	96282632	IXODJGLAVBPVSW-UHFFFAOYSA-N	373.625	7.564	30	50	FKEA	biogenic,in-vitro
CCC(C)(C)[C@@H]1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1	245237019	BTEUPJLUNICIRF-LNLAPVODSA-N	356.556	6.692	30	50	FKEA	
N#Cc1sc(N=C(O)c2cccc(Oc3ccccc3)c2)nc1Cl	328595283	QBPGDPKDPNNJQD-UHFFFAOYSA-N	355.806	5.097	30	50	FKEA	
N#Cc1c(Nc2ccccc2)ccnc1SCc1ccc(Cl)cc1	978716	ZGAHEWLHUCQPAQ-UHFFFAOYSA-N	351.862	5.643	30	50	FKEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O	4098864	WVOLTBSCXRRQFR-DLBZAZTESA-N	358.478	5.545	30	50	FKEA	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(O)cc1	754964	ZUILXPDIRAECJQ-XMMPIXPASA-N	369.464	5.855	30	50	FKEA	
C(#Cc1c2ccccc2c(-c2ccccc2)c2ccccc12)c1ccccc1	139973274	YVRDYTIJRGATPR-UHFFFAOYSA-N	354.452	7.060	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cccc(Br)c2)o1)c1cccs1	4853546	NOTPFAMPYSTHPM-SOFGYWHQSA-N	359.244	5.667	30	50	FKEA	
O=C(/C=C/c1ccc(Br)cc1)c1ccc(N2CCCCC2)cc1	5394818	MBTPOVMUPYBEBJ-AWNIVKPZSA-N	370.290	5.336	30	50	FKEA	
CCCCCCCCCCCCSCCCCCCCCCCCC	6920412	UPYPTOCXMIWHSG-UHFFFAOYSA-N	370.731	9.561	30	50	FKEA	
C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1cccc(C)c1C	15636885	SAOZNPUQMHBSFS-DQRAZIAOSA-N	350.487	5.260	30	50	FKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCCC(C)C	17136172	WCBHQLKRDUPTMO-MOSHPQCFSA-N	354.471	5.450	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(C)=NO)[C@@]4(C)CC[C@H]32)C1	244594100	DGKAJFBWCOTIQA-ZQEATNLPSA-N	373.537	5.347	30	50	FKEA	
Oc1ccc(Br)cc1C=Nc1ccc(Cl)c2cccnc12	254824605	HFPZHIOMOQVMTB-UHFFFAOYSA-N	361.626	5.107	30	50	FKEA	
CC1(C)CC(=O)C=C(Nc2ccc(NC3=CC(=O)CC(C)(C)C3)cc2)C1	817568	SDCHLJWMAZGXNY-UHFFFAOYSA-N	352.478	5.056	30	50	FKEA	
Fc1c(F)c(O[C@H](c2ccccc2)C(F)(F)F)c(F)c(F)c1Cl	22342330	UFTRMAFLKQOPKQ-CYBMUJFWSA-N	358.640	5.579	30	50	FKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2	4051981	IYEQNSDOUQCIJS-NRFANRHFSA-N	352.865	5.543	30	50	FKEA	
C[C@@H]1C/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC(C)(C)C1	43761288	KCYVPBHHHASTKN-JITPHZTJSA-N	358.467	5.332	30	50	FKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	226775066	UKLLIXHSDAHKIS-KCKVWPHWSA-N	367.448	6.002	30	50	FKEA	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc(C)c(C)c1C#N	1199849	YSDVGLGAOSJRSB-UHFFFAOYSA-N	371.849	5.106	30	50	FKEA	
Clc1ccc(/C=N/Nc2nc(-c3ccc4ccccc4c3)cs2)cc1	4997281	IVBKWXFLQLNBJA-WSDLNYQXSA-N	363.873	6.063	30	50	FKEA	
O=C1C(Cl)=C(Nc2ccc(Nc3ccccc3)cc2)C(=O)c2ccccc21	642801	BUDJJOFTUPGGEJ-UHFFFAOYSA-N	374.827	5.372	30	50	FKEA	
Cc1ccsc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	696125	MBSNQXNRDRIXNN-LBPRGKRZSA-N	358.532	5.393	30	50	FKEA	
C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(Cl)c(Cl)c1	4947249	RXKOHXCIVJMHHY-ZMOGYAJESA-N	371.271	5.595	30	50	FKEA	
CN(/C=C/C=C1\CC/C(=C\C=C\N(C)c2ccccc2)C1=O)c1ccccc1	12655253	WAPNGFGOMVBJMF-VLMYNYHDSA-N	370.496	5.502	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\C1CCCCC1	253534215	UBVDQPPYMIRBTH-BMCBFJFGSA-N	355.610	7.193	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)c1	6174186	GAYLXMXTUSFTES-FYJGNVAPSA-N	350.491	5.096	30	50	FKEA	
N#Cc1c(N)nc2c(c1-c1ccccc1Cl)C[C@H](c1ccccc1)CC2	22130547	LYQIFPAOMNAHMO-OAHLLOKOSA-N	359.860	5.128	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C	59232366	UCYFZDNMZYZSPN-UHFFFAOYSA-N	368.714	8.515	30	50	FKEA	
CCCCCCCCCCCCN(C)CCCCCCCCCCCC	59692044	UWHRNIXHZAWBMF-UHFFFAOYSA-N	367.706	8.760	30	50	FKEA	
Cc1cccc(N/C(S)=N\CCC(c2ccccc2)c2ccccc2)c1	8683692	CYLGXVABGLUFQV-UHFFFAOYSA-N	360.526	5.915	30	50	FKEA	
CCCCCCCCCCCCCCCCNc1cc(C)cc(Cl)c1	101015875	FMAWAVPJKDWTIV-UHFFFAOYSA-N	366.033	8.542	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1cccs1)C2=O	253498547	KEFQOADBHMAFFK-YRVDVGKJSA-N	368.586	6.743	30	50	FKEA	
O=C1/C(=C\c2cccc3ccccc23)CCC/C1=C\c1cccc2ccccc12	2054196	RQLOEGRFORZSTA-ZFQRDYFNSA-N	374.483	7.213	30	50	FKEA	
C/C(=N\Nc1nc(-c2cccs2)cs1)c1ccc(Cl)c(Cl)c1	4746625	PRRPTDFQUDBTEA-DJKKODMXSA-N	368.314	6.015	30	50	FKEA	
CCCCCCCCCCCC(=O)c1ccc(Oc2ccccc2)cc1	101020060	WFGSWHINXMJOMQ-UHFFFAOYSA-N	352.518	7.583	30	50	FKEA	
N#Cc1c2c(c(Nc3cccc(Cl)c3)n3c1nc1ccccc13)CCC2	639548	NCPXTZISEKAPME-UHFFFAOYSA-N	358.832	5.245	30	50	FKEA	
C=CCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl	2986273	LFUVNQXJMBJMDG-UHFFFAOYSA-N	359.208	5.021	30	50	FKEA	
CCCCCCCCCCCCNC(=O)Nc1cccc2ccccc12	100702184	VLLWHDCFZRFUKD-UHFFFAOYSA-N	354.538	6.882	30	50	FKEA	
O=C(/C=C/c1ccccc1)Nc1cccc(/C=C/C(=O)c2ccccc2)c1	3981920	ASDMPFKISIQIPG-YXLFCKQPSA-N	353.421	5.235	30	50	FKEA	
CC(=O)O[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	254736685	PXCKOQHPOYLYPE-VQKMJNQRSA-N	358.522	5.086	30	50	FKEA	
Cc1ccc(C2(CNc3oc(-c4ccccc4)nc3C#N)CCCCC2)cc1	1857798370	BDRVMRGDOKOARM-UHFFFAOYSA-N	371.484	5.836	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(Cl)c1	639680	VWWNJWLHNGIILB-UHFFFAOYSA-N	360.848	5.627	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@@H]2c1cccs1	1080101	JGWPSHIGQONXTF-CYBMUJFWSA-N	369.461	5.051	30	50	FKEA	
Cn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253534491	AZOKMFUETPLROZ-PZZADMIBSA-N	366.549	5.415	30	50	FKEA	
Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2)cc1	6208395	KKRFQNNNUCYIQV-HZHRSRAPSA-N	370.481	5.465	30	50	FKEA	
N#C[C@H](c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	1385487	PRVJSXWJRABXHX-SNVBAGLBSA-N	365.569	5.716	30	50	FKEA	
CCCc1cc(N[C@@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N	1472980	AOVBJXUOGFUIEH-INIZCTEOSA-N	354.457	5.485	30	50	FKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Cl)cc1	4091195	RHQKSMNSCORHMK-UHFFFAOYSA-N	364.857	5.615	30	50	FKEA	
N#C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	1401879	FPLHMIOVFGPZTJ-LBPRGKRZSA-N	363.191	5.764	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2	5218495	LIPDIHMQWKLRDP-OAQYLSRUSA-N	350.437	5.356	30	50	FKEA	
O=C1C2=C(C(=O)c3c(-c4ccccc4)ccc(-c4ccccc4)c31)[C@H]1C=C[C@H]2C1	101050011	PASJPZRHGDKXPY-OALUTQOASA-N	374.439	5.902	30	50	FKEA	
Cc1ccc(C)c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c1	787996	CRTCVGASRPSZOY-UHFFFAOYSA-N	352.441	5.208	30	50	FKEA	
COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Cl)cc3Cl)C2)cc1	1210881	JBMQAKIOVFSDIW-CYBMUJFWSA-N	362.256	5.445	30	50	FKEA	
CCCC(Nc1ccccc1)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O	1216312	YWZDQBOPEWZAKK-AAFJCEBUSA-N	359.535	5.233	30	50	FKEA	
CCCc1cc(N[C@H](C)c2ccccc2)n2c(nc3ccccc32)c1C#N	1472981	AOVBJXUOGFUIEH-MRXNPFEDSA-N	354.457	5.485	30	50	FKEA	
CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1	5789582	FVPDDBPXFMPHFS-CIAFOILYSA-N	370.909	5.067	30	50	FKEA	
COc1cc(N=Nc2ccc(C#N)cc2)ccc1N1Cc2ccccc2C1	254797400	NUINVVBKGWBJRR-UHFFFAOYSA-N	354.413	5.502	30	50	FKEA	
Cc1cc2c(cc1C)[n+]([C@@H](C)C(=O)c1ccccc1)cn2Cc1ccccc1	4542227	VETAJDDJXVWXDV-FQEVSTJZSA-N	369.488	5.038	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1c[nH]c2ccccc12	18277048	LTNCYQFXOBZKNO-JOCHJYFZSA-N	357.457	5.390	30	50	FKEA	biogenic
CCCCc1ccc(/C(C)=N/Nc2nc(C)cc(-c3ccccc3)n2)cc1	4348587	FXNGPWFVOQDTRA-NLRVBDNBSA-N	358.489	5.631	30	50	FKEA	
C=CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC	2842260	DFOIBXHRQDMXHD-UHFFFAOYSA-N	352.261	5.487	30	50	FKEA	
C=CCc1ccc(OCCCOc2cccc(Cl)c2Cl)c(OC)c1	4702002	AGWJHIOJCKYJBU-UHFFFAOYSA-N	367.272	5.578	30	50	FKEA	
FC(F)Oc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	5447084	KCTSYABLVSOHOB-IFRROFPPSA-N	365.594	5.694	30	50	FKEA	
N#Cc1c(SCc2ccc(F)cc2)nc(-c2ccccc2)c2c1CCCC2	4014549	BAVBRWWKACSUOM-UHFFFAOYSA-N	374.484	5.930	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(F)cc1	896470	DWTICQNCUUUUNC-JOCHJYFZSA-N	371.455	6.180	30	50	FKEA	biogenic
C[C@H]1CCC(=O)[C@H](Sc2nc(C3CC3)cc(-c3cccs3)c2C#N)C1	1184548	TZGSWVGQBJEWSI-HXPMCKFVSA-N	368.527	5.409	30	50	FKEA	
N#Cc1csc(C(=O)Nc2cccc(Oc3ccnc4ccccc34)c2)c1	437565907	GUVJTORHDMJRQG-UHFFFAOYSA-N	371.421	5.213	30	50	FKEA	
CCCCCCCCCCCCCC(=O)N[C@H](C)[C@H](O)c1ccccc1	64857617	YLAZEWZHIRBZDA-OFNKIYASSA-N	361.570	5.926	30	50	FKEA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)C(=C(C)C[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	254762400	FIFCOJHNNZMPQU-QOMFAKSXSA-N	370.533	5.396	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccc3ncccc3c12	752126	ZUQVMHHFWVVXQT-JOCHJYFZSA-N	360.844	5.562	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccnc1	975453	FSKUPTNGSSWAGD-NRFANRHFSA-N	354.453	5.435	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccccc1	1066581	MKQHDZXEGIWABH-QFIPXVFZSA-N	353.465	6.040	30	50	FKEA	biogenic
O=C1CCCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2	4550880	TVMIWBBKOZILOA-LJQANCHMSA-N	359.256	5.579	30	50	FKEA	
CC(C)(C)C1=CC(=C2[S+]=CC=C2Br)C=C(C(C)(C)C)S1	5284229	QGTVFDADXWJKCO-UHFFFAOYSA-N	370.401	6.025	30	50	FKEA	
CCCCCCCCCC[N+](CC)(CC)CCCCCCCCCC	101012102	JRNHHJONISGOOX-UHFFFAOYSA-N	354.687	8.124	30	50	FKEA	
COc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1C#N	8657401	RWFZINADSZSPDJ-UHFFFAOYSA-N	355.224	5.603	30	50	FKEA	
COc1ccc(C2=NN([C@H](C#N)c3ccccc3)[C@@H](c3ccccc3)C2)cc1	12630047	NICFVRWXZKCOGL-DNQXCXABSA-N	367.452	5.111	30	50	FKEA	
O=C(C/C=N\OCc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1	12958088	NQOQKPMAKBHQNV-ZBKNUEDVSA-N	372.635	5.145	30	50	FKEA	
FC(F)(F)c1cnc(N/N=C(\Cl)c2ccc(Cl)cc2)c(Cl)c1	5428883	PIWCMMGJORQLDH-NHDPSOOVSA-N	368.573	5.420	30	50	FKEA	
COc1ccc(-c2csc(N/N=C3\C[C@H](C)CC(C)(C)C3)n2)c(O)c1	43761291	UDYFEOKNKQAOAJ-QVEXMKBASA-N	359.495	5.138	30	50	FKEA	
Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)oc2c1	1057192	BXMNUPUUUOTKAD-UHFFFAOYSA-N	350.443	5.114	30	50	FKEA	
Clc1cccc(Cl)c1/C=N/Nc1nnc(Cl)c2ccccc12	4860032	JHXNDVGEXFFZNB-UFWORHAWSA-N	351.624	5.036	30	50	FKEA	
C=CCn1c(COc2ccc(C(C)(C)c3ccccc3)cc2)n[nH]c1=S	5461021	AECLCPPRRANGDB-UHFFFAOYSA-N	365.502	5.032	30	50	FKEA	
C=C(C)Cn1c(S[C@H](C)c2cc(F)ccc2F)nnc1-c1ccncc1	123349988	KRQLUOUDMCLQHJ-CYBMUJFWSA-N	372.444	5.048	30	50	FKEA	
CC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328592480	WFZXQUNSXPVZOD-NRFANRHFSA-N	373.452	5.429	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1	1857524424	RXZQACCASWKYSX-JFQJQPQESA-N	373.537	5.347	30	50	FKEA	
O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1cccs1)c1ccco1	4279025	CIKGDBGMVCICGL-VOTSOKGWSA-N	358.802	5.110	30	50	FKEA	
CCCc1cc(Nc2ccc(N(C)C)cc2)n2c(nc3ccccc32)c1C#N	6783530	YAICJQZVUILKAP-UHFFFAOYSA-N	369.472	5.121	30	50	FKEA	
CCCCCCCCCCCCCC(=O)NCCCCCCCCCC	100720239	QOSGVWONFZVPRS-UHFFFAOYSA-N	367.662	7.944	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(/C(C)=N/O)=CC[C@H]32)C1	253537592	RXZQACCASWKYSX-XJBMBCGHSA-N	373.537	5.347	30	50	FKEA	
COc1ccc(Cl)cc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1	15658890	VLTUBRVAAQIEEE-ODLFYWEKSA-N	368.841	5.938	30	50	FKEA	
COc1ccc(-c2cc(-c3ccccc3)nc3sc(C#N)c(N)c23)cc1	1087090	WGYMKQPUBXCYNE-UHFFFAOYSA-N	357.438	5.093	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccccc1N2	4675084	XXZQFODSDRDMEV-IBGZPJMESA-N	369.262	5.035	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(F)cc1	4989603	JQGUSCDGGKQHKS-JVWAILMASA-N	370.431	5.580	30	50	FKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2Cl)c(C#N)c1N	1186381	XBVURKKATHJNKV-UHFFFAOYSA-N	364.235	5.653	30	50	FKEA	
Cc1sc2ncnc(N/N=C/c3ccc(Cl)cc3Cl)c2c1C	4679559	NUTYMHRJILVIMY-CGOBSMCZSA-N	351.262	5.061	30	50	FKEA	
O=C(/C=C/c1cc2ccccc2o1)c1cc(F)ccc1OCc1ccccc1	4772882	RIBXHVKABDPEPP-VAWYXSNFSA-N	372.395	6.047	30	50	FKEA	
COc1ccccc1[C@H]1Sc2ccccc2NC2=C1C(=O)C[C@@H](C)C2	9358465	XVKMRMSNVWXMLT-YEJXKQKISA-N	351.471	5.207	30	50	FKEA	
C=CCOc1cccc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)c1	15016425	KVLBJBDLQGGTTE-HAHDFKILSA-N	368.436	5.211	30	50	FKEA	
CCCCCCCCCCCCCCCCCC1=NC(C)(C)C[C@@H](C)N1	95890330	KPXZRUNVUHGZDF-JOCHJYFZSA-N	364.662	7.807	30	50	FKEA	
C=CCn1c(-c2ccc(C)cc2)csc1=Nc1cccc(C(F)(F)F)c1	334157767	TVYFGKIFTHUNBE-UHFFFAOYSA-N	374.431	5.962	30	50	FKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3)C[C@H]12	105263822	NNZFUMSSDBUFQN-LZMFGZSRSA-N	372.508	5.814	30	50	FKEA	
CC(C)=C[C@@H]1[C@@H](C(=O)[C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)C1(C)C	252517966	WDCCUYLBKYBQEA-BZPMIXESSA-N	370.802	5.168	30	50	FKEA	
Cc1ccc(/C=C2/C[C@H](C(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1	253390367	GTZKYGBEJDVTBS-BUBJVVLKSA-N	358.525	6.796	30	50	FKEA	
C[C@@](O)(C#C[C@](C)(O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	22018707	PXWFDWYURHEITI-WMPKNSHKSA-N	366.460	5.112	30	50	FKEA	
CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O	42835776	MBYNDKVOZOAOIS-FPLPWBNLSA-N	374.565	7.280	30	50	FKEA	endogenous,in-man
Cc1ccccc1-c1nc(SCc2ccccc2)c(C#N)c2c1CCC2	1384185	VMGSUHCTILZDLH-UHFFFAOYSA-N	356.494	5.710	30	50	FKEA	
O=C(/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccccc1	4525941	CMPGGBADQBEVBY-JXMROGBWSA-N	353.761	5.404	30	50	FKEA	
C(=N/c1ccc(-c2ccc(/N=C/c3ccccc3)cc2)cc1)\c1ccccc1	18068083	QUDPDXGSAOZKNW-MKYUKRCKSA-N	360.460	6.855	30	50	FKEA	
CCOc1ccc2c(c1)S/C(=C1\C=Cc3cc(C)ccc3N1CC)C2=O	100164903	MWBDNXUWZFIVRI-ZBJSNUHESA-N	363.482	5.447	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=NO)[C@@]4(C)CC[C@@H]32)C1	1857666449	RXZQACCASWKYSX-HTVUKHQJSA-N	373.537	5.347	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)cc1	2325084	JFJAJMZKUPRYET-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(C)=NO)[C@@]4(C)CC[C@H]32)C1	244594098	DGKAJFBWCOTIQA-MNXQRBMQSA-N	373.537	5.347	30	50	FKEA	
CCn1c2ccccc2c2cc(/C=N/N3c4ccccc4C[C@H]3C)ccc21	44075926	TWPXERWDHZWUPC-GZPJKGAFSA-N	353.469	5.600	30	50	FKEA	
CCC(C)(C)[C@H]1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1	245237018	BTEUPJLUNICIRF-CZEUNCMBSA-N	356.556	6.692	30	50	FKEA	
CC1(C)CC(=O)C(=CNc2cc(Cl)ccc2Oc2ccccc2)C(=O)C1	1211875	LNHMDHCQGZWUGV-UHFFFAOYSA-N	369.848	5.386	30	50	FKEA	
N#Cc1c(SCc2ccccc2)nc2c(c1-c1cccs1)CCCC2	2273180	CKRPTIHHOUSNTN-UHFFFAOYSA-N	362.523	5.853	30	50	FKEA	
C(=N/c1ccccc1-c1ccccc1/N=C/c1ccccc1)\c1ccccc1	17971026	VPKMOHKPMZAAAJ-MKYUKRCKSA-N	360.460	6.855	30	50	FKEA	
CCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1	100539335	JHVRCWNOXXETEY-UHFFFAOYSA-N	368.565	7.006	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1ccccc1	2333184	UHXIGFJAMDHSNP-UHFFFAOYSA-N	370.399	5.931	30	50	FKEA	
CCOc1nc(-c2ccc3ccccc3c2)cc(-c2ccc(C)cc2)c1C#N	2546809	BUXWWRZZSRJQMQ-UHFFFAOYSA-N	364.448	6.148	30	50	FKEA	
Cc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1	4547649	GTZKYGBEJDVTBS-HOFJZWJUSA-N	358.525	6.796	30	50	FKEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccs2)cc1	4815057	TWAGYLOMWQIQEF-BUHFOSPRSA-N	370.477	5.805	30	50	FKEA	
CCCCC[C@H]1O[C@H]1C[C@@H]1O[C@H]1CCCCCCCCCC(=O)OC	60272712	RYSWSVUNOVFICZ-FYQPLNBISA-N	354.531	5.176	30	50	FKEA	
N#Cc1cscc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1	1875263969	DYGRKMLHSMHMDG-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
Cc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cccnc2)cc1	4725110	IXAKYCLSMVPKEX-YPKPFQOOSA-N	365.436	5.139	30	50	FKEA	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)/C=C/c1ccc(Cl)cc1	5697354	SACSVHWPYALNHY-NYYWCZLTSA-N	374.292	6.321	30	50	FKEA	
C(=N/c1ccc2sc(SCc3ccccc3)nc2c1)\c1ccccc1	6228639	ARCYFMOECQEZLH-HYARGMPZSA-N	360.507	6.339	30	50	FKEA	
N#CC1(C#N)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H]2c3ccccc3C=CN21	169621015	WHKQZNQVYSYXJO-GVAUOCQISA-N	373.459	5.381	30	50	FKEA	
COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O	795936	MRBXTMMOCBEYPE-QHCPKHFHSA-N	371.436	5.227	30	50	FKEA	
C=CCCCCCCCCC[C@@](C)(O)[C@@](C)(O)CCCCCCC=C	38275873	WEXLASWXKYTSLT-XZOQPEGZSA-N	352.603	6.712	30	50	FKEA	
Oc1ccc2ccccc2c1/C=N/NC(=S)C12CC3CC(CC(C3)C1)C2	5060469	RFIDHACLHDYILV-YDZHTSKRSA-N	364.514	5.013	30	50	FKEA	
C[C@H](/N=C(/O)c1cnc(Br)s1)c1cccc2ccccc12	328592534	MULOOKGOMJMERN-JTQLQIEISA-N	361.264	5.125	30	50	FKEA	
CCc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1	2349010	VUNSXAZHCZDXPE-HYARGMPZSA-N	364.518	5.350	30	50	FKEA	
O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1cccc(F)c1	2833782	XVYUJGLQZGIDLQ-DHDCSXOGSA-N	363.866	5.383	30	50	FKEA	
c1ccc2c3c([nH]c2c1)/C(=N\N=C1\CCCc2c1[nH]c1ccccc21)CCC3	4471943	FNXQLTBZJPOLSF-ZDSKVHJSSA-N	366.468	5.515	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCO	97944284	PHDVPEOLXYBNJY-KTKRTIGZSA-N	370.574	5.576	30	50	FKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(/N=N/c2ccccc2)cc1	100033736	LLHTVCHNLOWMLO-FNXKMIFFSA-N	351.409	6.711	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(/C(C)=N\O)[C@@]4(C)CC[C@H]32)C1	253387794	OVKSHCIVDWZSJD-QYQYHABRSA-N	371.521	5.267	30	50	FKEA	biogenic
COc1ccc(C(=O)C[C@H](c2ccccc2)[C@H](C#N)c2ccccc2)cc1	1666626	ICPIEEOWUSSCGW-DHIUTWEWSA-N	355.437	5.359	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)c1	6174180	BQKNITWCYQDKAV-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
Cc1sc(NC(=O)c2cccnc2)c(C#N)c1-c1ccc(C(C)C)cc1	13327985	YZBLDBHXOJBDHK-UHFFFAOYSA-N	361.470	5.366	30	50	FKEA	
CN(C)c1ccc(/C(=C2/C=CC(=O)c3ccccc32)c2ccccc2)cc1	35110857	OUJGELKCQSGJCO-BZZOAKBMSA-N	351.449	5.464	30	50	FKEA	
Cc1ccc(F)c(NC(=O)c2ccccc2Sc2ccccc2C#N)c1	1140912	TWOPNIDLIWFHSH-UHFFFAOYSA-N	362.429	5.409	30	50	FKEA	
CC(=N\Nc1cccc2cccnc12)/C(C)=N/Nc1cccc2cccnc12	4762832	PCBAHCXFYMCWBE-RYQLWAFASA-N	368.444	5.059	30	50	FKEA	
Cc1ccc(C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	13153467	HBBRONITQWWMNS-HGJUWQSKSA-N	372.493	5.374	30	50	FKEA	
CCCCCCCCCCC[C@H](C)NC(=O)/C=C/c1ccc([N+](=O)[O-])o1	101130907	REXJLHNUAIXZMH-VOGRQWBCSA-N	364.486	5.627	30	50	FKEA	
O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1F)c1ccco1	4833895	VOOVQFKOVIINLD-VQHVLOKHSA-N	370.763	5.187	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccc2ccccc2c1	4899379	AMOFZUXMEVTXFB-ACCUITESSA-N	358.824	6.649	30	50	FKEA	
CCCCCCCCCCCCCCCCNc1nc(C)cc(Cl)n1	101017002	UDKVQYYNBBSKEH-UHFFFAOYSA-N	368.009	7.332	30	50	FKEA	
Cc1ccsc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	659280	JQZKPSQIQWWCHN-JOCHJYFZSA-N	373.521	6.519	30	50	FKEA	
Fc1ccc(/C=N/N(c2ccccc2)c2nc(-c3ccccc3)cs2)cc1	5738617	ADMXTAOFNQSZHC-BUVRLJJBSA-N	373.456	6.121	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	18107053	KUWZVOVLTONVDL-HJPURHCSSA-N	356.425	5.259	30	50	FKEA	
Cc1cccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)c1	2388568	ZSXGLFZVOVPDFR-BUVRLJJBSA-N	369.493	5.622	30	50	FKEA	
CCCOc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1	2976555	LXRRZXHBRFMOOO-VAWYXSNFSA-N	360.251	5.046	30	50	FKEA	
Cc1ccc(CO/N=C/Cc2c(C#N)sc(C#N)c2-c2ccccc2)cc1	5413914	JGTNDQBOOKBRPM-BRJLIKDPSA-N	371.465	5.212	30	50	FKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1	8672599	WMPVKBOHGIMWOY-PKNBQFBNSA-N	350.643	5.301	30	50	FKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@H]43)[C@@]2(C)C1=O	229955325	WZOOUDLTRAKAHN-GFJDUUDGSA-N	366.504	5.829	30	50	FKEA	
C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)C(Sc3ccccc3)=C[C@]21C	71786277	PWMWHGBUHXPVJX-XNSSQMBPSA-N	354.559	6.660	30	50	FKEA	
O=C1C2=C(c3ccccc31)[C@H](c1ccncc1)Nc1ccc3ccccc3c12	848753	GSNLJXUFJHHJCE-DEOSSOPVSA-N	360.416	5.509	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccccc1C(=O)O	14299975	ZSTXTALVALLOGG-UHFFFAOYSA-N	362.554	7.245	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1C/C(=C\c1ccc[nH]1)C2=O	245229427	XQGICSGOYOKZIM-FKWRKTRQSA-N	351.534	6.010	30	50	FKEA	
N#Cc1c(SCc2ccccn2)nc2c(c1-c1cccs1)CCCC2	754059	GAXUXCJADSMESX-UHFFFAOYSA-N	363.511	5.248	30	50	FKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2)cc1	5669436	LVTKSQJHLQNZRA-CIAFOILYSA-N	370.909	5.441	30	50	FKEA	
C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1	100246164	JYSIVMUQJLDKBP-ZHACJKMWSA-N	350.643	5.301	30	50	FKEA	
Cc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c([N+](=O)[O-])c1	843041	VJPZNNSBDOTKNI-ODLFYWEKSA-N	363.394	5.493	30	50	FKEA	
CCCCCCCCC[C@H](C)Nc1ccc(NCCCOC(C)C)cc1	101018578	NKFMSLUUDMMFJL-NRFANRHFSA-N	362.602	6.855	30	50	FKEA	
Cc1cc(NC2=CC(=O)C[C@H](c3ccccc3)C2)ccc1Br	1216951	KLYGOZPHMSXQTI-OAHLLOKOSA-N	356.263	5.200	30	50	FKEA	
S=c1[nH]nc(-c2ccco2)n1/N=C/c1c2ccccc2cc2ccccc12	1475870	ZEOGRDIVGAXRIG-LPYMAVHISA-N	370.437	5.389	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12	711195	DFVAIDXEMCSXKN-HSZRJFAPSA-N	370.408	5.421	30	50	FKEA	
CC(C)(/C=N/OCc1ccc([N+](=O)[O-])cc1)Sc1ccc(Cl)cc1	3134244	SVVSAJYUXGFDRX-XDHOZWIPSA-N	364.854	5.322	30	50	FKEA	
Fc1ccc(/C(=N/Nc2ccccc2)c2ccc(N3CCCCC3)cc2)cc1	16667360	XUJTXRSPIXTQFV-PNHLSOANSA-N	373.475	5.681	30	50	FKEA	
CC1(C)Cc2c(C#N)c(NCc3ccccc3)nc(-c3ccccc3)c2CO1	19204563	XYQIQRLXBKSSSE-UHFFFAOYSA-N	369.468	5.084	30	50	FKEA	
Cc1ccccc1CSc1sc(C(=O)c2ccccc2)c(N)c1C#N	1402677	MXEPEXLNMDRTAW-UHFFFAOYSA-N	364.495	5.034	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1	43706244	OVRHPHDYSKENNR-UHFFFAOYSA-N	365.989	7.760	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc(F)cc1	718159	XOUPYUAXQYLMIO-NRFANRHFSA-N	358.416	5.247	30	50	FKEA	
N#Cc1ccc(Oc2c(-c3ccccc3)cccc2-c2ccccc2)cc1C#N	1858068	PNGZIPYXTUHXEN-UHFFFAOYSA-N	372.427	6.556	30	50	FKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(F)cccc1F	2151934	QEXHTYZPTMWCGX-UHFFFAOYSA-N	369.211	5.255	30	50	FKEA	
C(=N/N1CCN(c2ccccc2)CC1)\c1c2ccccc2cc2ccccc12	2339712	NGXSRRWYWAUCMG-LGUFXXKBSA-N	365.480	5.149	30	50	FKEA	
O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccs1	4833890	YGWFKXVVRDVJBJ-VOTSOKGWSA-N	358.415	5.064	30	50	FKEA	
C=C[C@]1(C)[C@H](O)CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]21C	25629593	LCPAUIIWRMSYSN-NEGIYQJQSA-N	362.554	5.124	30	50	FKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1CO1	27647125	ACYNJBAUKQMZDF-HUDVFFLJSA-N	360.538	6.074	30	50	FKEA	in-vitro
O=C(Nc1ccccc1C#Cc1ccccc1)c1ccc(-c2ccccc2)cc1	2900238	PJENVKVLMKQYNW-UHFFFAOYSA-N	373.455	6.006	30	50	FKEA	
N#C[C@@H](c1ccc(C(=O)c2ccccc2)cc1)c1ccc(Cl)cc1Cl	3133329	WARHZDMYHQIOSZ-IBGZPJMESA-N	366.247	5.880	30	50	FKEA	
C=CCCCCCCCCCCCCCCCCCCCCC(=O)O	32196458	YGTSVJQQDISEHZ-UHFFFAOYSA-N	352.603	8.059	30	50	FKEA	in-vitro
Cn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1	1857525368	OEFVYGZGLIGBOP-XWAWZDTESA-N	366.549	5.415	30	50	FKEA	
CCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1	5073141	DZBMIWJIJRIBEG-LICLKQGHSA-N	358.437	5.560	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2	18115924	LCKRXPPKZWPQFH-UZUQRXQVSA-N	372.493	5.728	30	50	FKEA	
Clc1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1	6675154	NKPDORRIWFGVAS-BUVRLJJBSA-N	372.859	5.639	30	50	FKEA	
CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	2049286379	LSDIZJMRQYWWOD-UHFFFAOYSA-N	351.189	5.100	30	50	FKEA	
CCCCOc1ccc(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)cc1	4947229	HKVVIKQIZSNCAM-XQNSMLJCSA-N	360.461	5.077	30	50	FKEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O	5820248	MPJURNPNPDQYSY-LEWJYISDSA-N	370.577	7.362	30	50	FKEA	in-vitro
COc1ccc(Br)cc1C(=O)/C=C/c1ccccc1Cl	4193805	HYQIBWBIGWIPTO-SOFGYWHQSA-N	351.627	5.007	30	50	FKEA	
N#Cc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cs1	1875342698	DHYRPDIZHKCQPA-UHFFFAOYSA-N	361.451	5.149	30	50	FKEA	
N#C[C@@H](c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl	1385436	QPFCQUDSQBPLHW-MRVPVSSYSA-N	365.569	5.716	30	50	FKEA	
O=C(/C=C/Nc1cccc(Cl)c1Cl)c1ccc(Cl)cc1Cl	2052408	MLXZYCMCFZOYKK-VOTSOKGWSA-N	361.055	6.109	30	50	FKEA	
CCCCCCCOc1ccc([N+](=O)[O-])cc1COc1c(C)cccc1C	2166686	DBLVDYVJJWHVJK-UHFFFAOYSA-N	371.477	6.140	30	50	FKEA	
C(#Cc1ccc2oc3ccc(C#Cc4ccccc4)cc3c2c1)c1ccccc1	5772554	POBCYSZAOPKFIT-UHFFFAOYSA-N	368.435	6.386	30	50	FKEA	
Clc1ccc2c(-c3ccccc3)nc(N/N=C/c3cccs3)nc2c1	253392666	PLCVQFZSKDNUHG-CIAFOILYSA-N	364.861	5.458	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)c(Cl)c2)nc1N	20389387	XVQOVRORWRQKHK-UHFFFAOYSA-N	374.658	5.830	30	50	FKEA	
CCCCOc1ccc2ccccc2c1/C=C1\N=C(SC)SC1=O	3003910	HBAHWMSUPQXZTR-VBKFSLOCSA-N	357.500	5.352	30	50	FKEA	
C=CCOc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1	8104478	MYZMPOHWMGTLGX-UHFFFAOYSA-N	374.465	6.086	30	50	FKEA	
Cc1ccsc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	696126	MBSNQXNRDRIXNN-GFCCVEGCSA-N	358.532	5.393	30	50	FKEA	
CSc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)c1C#N	4042094	SBTHFYOVABKGNN-QUMQEAAQSA-N	354.478	6.016	30	50	FKEA	
C=CCCCCCCCC[C@](C)(O)[C@@](C)(O)CCCCCCCCC=C	71786771	HEVRETGKDNZZFP-ZEQRLZLVSA-N	366.630	7.102	30	50	FKEA	
CCCCCCCC[C@H](CI)CCCCCC	114558997	ISRPCLCPFYVEHU-MRXNPFEDSA-N	352.344	6.759	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1cccs1	4076137	GFCAZTLAOGLFOP-VQHVLOKHSA-N	359.244	5.667	30	50	FKEA	
Clc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	6252514	DYXPUFNSROHVQU-BUVRLJJBSA-N	372.859	5.639	30	50	FKEA	
OC(=Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccnc1C1CC1	329347965	VRNBVQSKVJJPNW-UHFFFAOYSA-N	350.418	5.027	30	50	FKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccccc1C	1069809	YPKBQXBXGVRZEO-HSZRJFAPSA-N	354.453	5.416	30	50	FKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)OCCCC)[N+](C)(C)C	100690013	JXICXRWGNJWVHL-QFIPXVFZSA-N	370.642	6.496	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccsc1	5482198	OCLMCDGGTKSTRX-UHFFFAOYSA-N	356.487	5.148	30	50	FKEA	
COc1cc(/N=C/c2cc3ccccc3nc2Cl)c(OC)cc1Cl	100330767	DFYMWVYQWPQMIX-UFFVCSGVSA-N	361.228	5.309	30	50	FKEA	
CC1(C)OB(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C	170024489	POKQNZPMVVRGTB-UHFFFAOYSA-N	356.274	5.320	30	50	FKEA	
CS/C(Nc1ccccc1)=C(/C(=O)/C=C/c1ccccc1)c1ccccc1	4049969	PMLAGOWAFXWCLP-QZOSNYCWSA-N	371.505	6.113	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccc(O)c1	5069298	YYSAUDWSAXIEJV-JOCHJYFZSA-N	369.464	5.746	30	50	FKEA	
CCCCCCCCCC[C@@H](CCCCCCCC)Cc1ccsc1	116171831	CRKVMRJSMBQYRV-HSZRJFAPSA-N	364.683	9.188	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(-c3cccc(Cl)c3)nc12	1396373	LYFLTHHQCVGUGX-UHFFFAOYSA-N	365.223	5.242	30	50	FKEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1	209378924	SQIGEQVJTBFPMK-PXNSSMCTSA-N	372.468	5.154	30	50	FKEA	
CC(=N\Nc1ccc2ccccc2n1)/C(C)=N/Nc1ccc2ccccc2n1	213311752	HFLQDVLPKMPOBP-RYQLWAFASA-N	368.444	5.059	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccn1)Nc1ccc3ccccc3c12	795545	ZZUVXCJSZXNZHJ-HSZRJFAPSA-N	354.453	5.544	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)Nc1ccc3ccccc3c12	828708	XONLOPRUFURMMC-QHCPKHFHSA-N	359.856	6.167	30	50	FKEA	
c1ccc(/N=N/C(=N\Nc2nc3ccccc3s2)c2ccccc2)cc1	100289594	JIMQSJYTNLHEGF-GVVYLFFUSA-N	357.442	5.854	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2ccccc2)C[C@H]1c1ccccc1	169805595	ACFDMSDONHFUNY-CBUFDYBVSA-N	364.200	5.597	30	50	FKEA	
O=C1/C(=C/c2ccccc2)CN(Cc2ccccc2)C/C1=C\c1ccccc1	19818354	VATOZJIGHBQVFX-MUPYBJATSA-N	365.476	5.239	30	50	FKEA	
CCCCCCCCCCCCCCNS(=O)(=O)c1ccccc1	100815818	VECSBIIEXOGZPG-UHFFFAOYSA-N	353.572	5.666	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1	1857524423	RXZQACCASWKYSX-CZGNHSPUSA-N	373.537	5.347	30	50	FKEA	
COc1ccccc1C(=O)C[C@H](c1c(Cl)cccc1Cl)C(C#N)C#N	624382	QURJSORFVMIHQM-AWEZNQCLSA-N	373.239	5.022	30	50	FKEA	
Cc1ccc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	1226277	GNLVRSGTBKDYQA-HXUWFJFHSA-N	354.405	5.018	30	50	FKEA	
CCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(OCC)cc3)cc2)cc1	18086800	KSHALPAIUOUGBA-RPCRKUJJSA-N	372.468	5.985	30	50	FKEA	in-vitro
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)Nc1ccc3ccccc3c12	828707	XONLOPRUFURMMC-HSZRJFAPSA-N	359.856	6.167	30	50	FKEA	
CCCCCCCCCCCc1ccc(/C=N/Nc2ccccc2)cc1	102297990	MPVBIMWFWRARQZ-NJNXFGOHSA-N	350.550	7.206	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cc(C)cc(C)c1	1240212	OOFRUFJJKBWWOH-UHFFFAOYSA-N	354.457	5.590	30	50	FKEA	
CCCCCCCCCCN1c2ccccc2S(=O)(=O)c2ccccc21	2173296	QXVUZQROCJTTDR-UHFFFAOYSA-N	371.546	6.112	30	50	FKEA	
Cc1ccc(C(=O)/C(=C\c2ccc(F)cc2)c2nc3ccccc3o2)cc1	4808934	DDAMZJVNDSGXRO-XMHGGMMESA-N	357.384	5.699	30	50	FKEA	
Cc1ccc(N/C=C/C(=O)c2cnc(-c3ccc(Cl)cc3)s2)cc1	100142945	PODXYHUQKHJPIM-ZHACJKMWSA-N	354.862	5.580	30	50	FKEA	
COc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC	4724614	KQDYKEYAVNKGPH-NTEUORMPSA-N	374.436	5.276	30	50	FKEA	
CCCCCCCCCCCC(=O)Nc1nnc(CC(C)(C)C)s1	8454442	LBCQFCOJXIYHKR-UHFFFAOYSA-N	353.576	5.986	30	50	FKEA	
CCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12	97950591	WKHRRBLLYDJXAL-UHFFFAOYSA-N	370.581	6.528	30	50	FKEA	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1	97053543	CCJIUBMPDVWYLU-LJQANCHMSA-N	366.457	5.007	30	50	FKEA	in-vitro
N#Cc1c(-c2c(Cl)cccc2Cl)noc1/C=C/Nc1ccccc1	100403638	JGHSMWUSTWBCOH-MDZDMXLPSA-N	356.212	5.603	30	50	FKEA	
N#Cc1c(N)nc2c(c1-c1ccccc1Cl)C[C@@H](c1ccccc1)CC2	22130548	LYQIFPAOMNAHMO-HNNXBMFYSA-N	359.860	5.128	30	50	FKEA	
C=C(Br)Cn1c(/C=C/c2ccc(OC)cc2)nc2ccccc21	4846071	ONQHBNQCQKWUSI-FMIVXFBMSA-N	369.262	5.124	30	50	FKEA	
CC(C)c1ccc(/C=N/c2sccc2C(=O)NC2CCCCC2)cc1	6390085	IXHQPGYMEVKBHZ-HYARGMPZSA-N	354.519	5.685	30	50	FKEA	
N=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccccc4)C=C3)cc2)C=C1	136316789	XNSUROKFNUXVOD-UHFFFAOYSA-N	362.436	5.876	30	50	FKEA	
C=CCc1ccc(OCCCCOc2cccc3cccnc23)c(OC)c1	2994745	POMJPPFLGBHYRI-UHFFFAOYSA-N	363.457	5.210	30	50	FKEA	
Cc1ccc(-c2nnc([C@H](C)Sc3ccc(C#N)cc3Cl)o2)cc1	163287125	UFTYVDQXHYIHCH-LBPRGKRZSA-N	355.850	5.423	30	50	FKEA	
N#C[C@H](c1ccc(C(=O)c2ccccc2)cc1)c1ccc(Cl)cc1Cl	2559839	WARHZDMYHQIOSZ-LJQANCHMSA-N	366.247	5.880	30	50	FKEA	
CCc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1	4953298	WLVPXDFDSDWJHV-BOPFTXTBSA-N	356.878	5.102	30	50	FKEA	
CC(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1	1712534	XAAVRXOEBRBFSB-DRPBVWSQSA-N	358.525	7.153	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Br)cc1	4013305	UYULJYQCIXAZIN-XBXARRHUSA-N	356.046	5.652	30	50	FKEA	biogenic,in-vitro
O=C1CCCC2=C1[C@H](c1ccccc1Cl)c1c(ccc3ccccc13)N2	5051166	JXBJSXXLMUAWGN-JOCHJYFZSA-N	359.856	6.058	30	50	FKEA	
N#C[C@@H](Nc1ccc(N[C@H](C#N)c2cccs2)cc1)c1cccs1	6565632	UPDPIIDFONCPTE-HZPDHXFCSA-N	350.472	5.163	30	50	FKEA	
CCCCCCCCCCC[C@H](C)NC(=O)c1cc(Cl)ccc1OC	8383100	OVGIXJJIZDQMIO-KRWDZBQOSA-N	367.961	6.388	30	50	FKEA	
N#Cc1ccc(Oc2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1	850556	WBFMREABUKYRCM-UHFFFAOYSA-N	364.404	5.756	30	50	FKEA	
C(/C=N/c1ccc(/N=C/C=N/Nc2ccccc2)cc1)=N\Nc1ccccc1	3129923	SWSVKSZWSPUGQY-BDVUCFRDSA-N	368.444	5.287	30	50	FKEA	
O=C1/C(=C/c2ccc3ccccc3c2)CC/C1=C\c1ccc2ccccc2c1	4547238	RECLYTIMHFKAFC-RPCRKUJJSA-N	360.456	6.823	30	50	FKEA	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccs1	5094697	FHMIAHBRIUNOHE-BUHFOSPRSA-N	356.450	5.497	30	50	FKEA	
O=C(C(C(=O)c1ccccc1)=C1C=Cc2ccccc2N1)c1ccccc1	103651192	DUHWZUJFOYGXKR-UHFFFAOYSA-N	351.405	5.145	30	50	FKEA	
C=CCOc1c(Cl)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC	2845466	IJIWNQRSGKIFPL-UHFFFAOYSA-N	372.679	5.832	30	50	FKEA	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc1	5050595	HNIOXSCXOBNRGT-QFIPXVFZSA-N	355.437	5.413	30	50	FKEA	
Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c(C)c1	636680	IENXKUVXELGJIV-UHFFFAOYSA-N	355.437	5.174	30	50	FKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CC=C(c3ccccc3)CC2)c1	1121052	AJCXZRTVOFYXLL-UHFFFAOYSA-N	360.501	5.454	30	50	FKEA	
C=CCCCCCCCCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	2131810	OSIIKZDTSZFZME-UHFFFAOYSA-N	362.728	6.892	30	50	FKEA	
N#Cc1nc(-c2ccccc2)oc1NCc1ccc(Oc2ccccc2)cc1	1857800598	IYKPQEGJDYGZCT-UHFFFAOYSA-N	367.408	5.618	30	50	FKEA	
O=C(c1ccccc1)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1	6222805	IDEZTZHKWHAMAY-PCLIKHOPSA-N	351.405	5.527	30	50	FKEA	
C/C(=N\Nc1ccccc1Br)c1ccc(-c2ccccc2)cc1	12362632	MZFGWAGPZVFDRW-PXLXIMEGSA-N	365.274	5.952	30	50	FKEA	
CN(/N=C\c1ccccc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	32691022	OJRSTFXSHYQACB-BWAHOGKJSA-N	364.452	5.281	30	50	FKEA	
C=CCCCC[C@](C)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1	45074590	MSWMRTOGZSGSFI-AREMUKBSSA-N	370.536	6.627	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(N)c1	100998847	GGPJOMDHZXREGD-UHFFFAOYSA-N	374.613	7.469	30	50	FKEA	
CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2)OC1(C)C	169745876	AHDSYMVAUJZCOP-UHFFFAOYSA-N	369.273	5.083	30	50	FKEA	in-vitro
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1	655650	NCWZIVGNXOOUHR-RBBKRZOGSA-N	369.464	5.037	30	50	FKEA	
Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1c(F)cccc1Cl	4014245	KQNXGKAYUHCRGG-ZHACJKMWSA-N	357.837	5.807	30	50	FKEA	
CC1=Nc2ccccc2N/C(=N\C(=O)c2ccccc2)[C@H]1c1ccccc1	4281926	WOIVRYMNBYSSHU-OAQYLSRUSA-N	353.425	5.227	30	50	FKEA	
CSc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1	15016535	JQSZZUTWNAPWGC-YBEGLDIGSA-N	374.918	5.262	30	50	FKEA	
CCCCCCCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3	2182010	DNNNLRKONLPWSL-UHFFFAOYSA-N	365.568	5.187	30	50	FKEA	
N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C(F)(F)F	2773203	CNYZXQHUOLGZSQ-UHFFFAOYSA-N	365.163	5.094	30	50	FKEA	
CC[C@H]1CCCCCCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104277608	IVBLOBJPGRVNFF-DNQHLSNTSA-N	362.430	5.432	30	50	FKEA	
O=C(/C=C\Nc1ccccc1Br)c1ccc(Cl)c(Cl)c1	1175083	PGNMRMVUYITXFF-FPLPWBNLSA-N	371.061	5.564	30	50	FKEA	
COc1cccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccco2)c1	5013998	KXTYHPCEIIHOSW-OUKQBFOZSA-N	370.408	5.037	30	50	FKEA	
CN(C)/C=C/c1snc(SCc2ccc(Cl)cc2Cl)c1C#N	52525248	DILSYZXYXYQZDS-AATRIKPKSA-N	370.330	5.146	30	50	FKEA	
CC(=O)/C(Cl)=C(Cl)/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl	102315157	RQIHMGHAEGMIAI-VNKDHWASSA-N	363.282	5.839	30	50	FKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	816046	PUFDMZHSEWEVRA-ZSEKCTLFSA-N	362.454	5.321	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2	4550881	TVMIWBBKOZILOA-IBGZPJMESA-N	359.256	5.579	30	50	FKEA	
C=C(C)[C@@H]1CC=C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	4980932	QMRBBQQLPAFURI-GOSISDBHSA-N	364.455	5.130	30	50	FKEA	
CC1=Nc2ccccc2N/C(=N\C(=O)c2ccccc2)[C@@H]1c1ccccc1	4281925	WOIVRYMNBYSSHU-NRFANRHFSA-N	353.425	5.227	30	50	FKEA	
CC1(C)OB(/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C	205877004	FNYGUDITBZMNGD-WAYWQWQTSA-N	366.110	5.369	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1	756501	VGFAVDUEYBMEMM-HXUWFJFHSA-N	352.865	5.562	30	50	FKEA	
COc1cccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1	867276	OOYALMXMMJZBTE-HSZRJFAPSA-N	371.461	5.562	30	50	FKEA	
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1	72283722	VQRKVYYIQBNKGQ-UHFFFAOYSA-N	362.514	5.070	30	50	FKEA	
C#CCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	2334146	RGRDCSFFSORTNV-UHFFFAOYSA-N	356.450	5.021	30	50	FKEA	
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1Cl	2330669	AJOFRXAPINPAFG-GIJQJNRQSA-N	355.294	5.177	30	50	FKEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc1	5050594	HNIOXSCXOBNRGT-JOCHJYFZSA-N	355.437	5.413	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(CCCC)cc1	97950848	ICIZDFPQEYUODX-UHFFFAOYSA-N	359.598	7.669	30	50	FKEA	
C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc[nH]3)C[C@H]12	253498621	XQGICSGOYOKZIM-JEAZTADMSA-N	351.534	6.010	30	50	FKEA	
CC1(C)CC(=O)C(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)C1	1198525	DXHNOVQJNYSUIQ-UHFFFAOYSA-N	370.448	5.354	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1	2199049	UMGRSATZPFCQOP-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1	1170889	PUOBNRLVQQORRX-UHFFFAOYSA-N	368.448	5.226	30	50	FKEA	
O=[N+]([O-])c1ccc(/N=C/c2cccc(Cl)c2Cl)c(Br)c1	5426467	DDSDVWNOYXMJAI-REZTVBANSA-N	374.021	5.415	30	50	FKEA	
CCN(CC)c1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N	3029392	SWULBIAUIYJUKB-UHFFFAOYSA-N	362.864	5.182	30	50	FKEA	
Cn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1	253534534	OEFVYGZGLIGBOP-IWWPPDIYSA-N	366.549	5.415	30	50	FKEA	
CC[C@@H]1OCCC[C@@H]1/C(O)=N/[C@H](C)c1ccc(-c2csc(C)n2)cc1	330247044	LNTQWFXQBHLQLF-FMEYXAORSA-N	358.507	5.341	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(O)cc1	97943425	HKUIGLREWVTEHA-MDZDMXLPSA-N	373.581	7.368	30	50	FKEA	
CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)C1(C)C	252517967	WDCCUYLBKYBQEA-YRGRVCCFSA-N	370.802	5.168	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cc2ccccc2o1	4194412	RMVGNFNOUSFMHF-PKNBQFBNSA-N	359.337	5.497	30	50	FKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1CO1	27647131	ACYNJBAUKQMZDF-NZRYSPDRSA-N	360.538	6.074	30	50	FKEA	in-vitro
CCOc1ccc(N/C(S)=N\c2ccc(OC(F)(F)F)cc2)cc1	8683478	CPRXTXUPKNDIQQ-UHFFFAOYSA-N	356.369	5.013	30	50	FKEA	
CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CO5)[C@H](C)C[C@]4(C)[C@H]3CC[C@@]21C	253499284	DWXSJAAPPYYVFJ-JWWVCKRBSA-N	360.582	5.575	30	50	FKEA	biogenic
Cc1ccc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)cc2)cc1	6788066	VENJCGGQAZYOLF-CIAFOILYSA-N	354.862	5.713	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC	71788541	JWBOVDKFGDXGCR-QFIPXVFZSA-N	358.607	6.272	30	50	FKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)c1cccs1	95742869	OUMNVFUQHYWVSC-UHFFFAOYSA-N	350.612	8.192	30	50	FKEA	
O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	3062894	YEKCFCXFFZPENC-UHFFFAOYSA-N	364.468	5.115	30	50	FKEA	
CCn1c2ccccc2c2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)ccc21	4044289	YLUUSIHKUJQCAZ-HYARGMPZSA-N	358.401	5.169	30	50	FKEA	
CCCCCCCCCCCCCC(=O)Oc1cccc2ccccc12	101019158	CUOOHTITSRIUFD-UHFFFAOYSA-N	354.534	7.446	30	50	FKEA	biogenic,in-vitro
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(F)cc1	828720	GZCWTSSLHJRBAM-SHACYNPGSA-N	357.428	5.898	30	50	FKEA	
C=CCN(CC=C)C(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12	995218	RHFWGIKRRIJGPF-UHFFFAOYSA-N	372.468	5.115	30	50	FKEA	
Cc1ccc(OC(=O)c2ccco2)c(C(=O)/C=C/c2ccccc2Cl)c1	4279037	PXEKQGIWBCQPDS-MDZDMXLPSA-N	366.800	5.357	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	18107056	KUWZVOVLTONVDL-MWTRTKDXSA-N	356.425	5.259	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	15745803	QDKSABZAGBFWKA-NRFANRHFSA-N	350.437	5.356	30	50	FKEA	
C/C(=N\Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1ccc(Cl)cc1	12362605	SKEHHYWHEZNCIZ-QPSGOUHRSA-N	374.058	5.403	30	50	FKEA	
CCCCCCCCCCCCOCCCCCCCCCCCC	38140836	CMCBDXRRFKYBDG-UHFFFAOYSA-N	354.663	8.845	30	50	FKEA	in-vitro
Cc1ccc2c(c1)N[C@@H](/C=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	5364104	HFRXROBHKRETCU-RDELFYGPSA-N	358.485	5.558	30	50	FKEA	
C[C@H]1C/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC(C)(C)C1	43761289	KCYVPBHHHASTKN-XGERHETISA-N	358.467	5.332	30	50	FKEA	
CCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OC)cc1	100815740	OPGXDWXSOXBTNY-UHFFFAOYSA-N	362.510	5.732	30	50	FKEA	
Fc1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	4947333	HWSGGPWNJPOMGZ-PCLIKHOPSA-N	368.415	5.396	30	50	FKEA	
CCCCc1ccc(/C(C)=N/Nc2cc(-c3ccccc3)nc(C)n2)cc1	4947027	LXIQFJOCJRSKPA-YZSQISJMSA-N	358.489	5.631	30	50	FKEA	
Cc1ccccc1/C=C1\N=C(SCc2ccc(Cl)cc2)SC1=O	2834619	JDIRCBNPEYMUHW-YBEGLDIGSA-N	359.903	5.552	30	50	FKEA	
CCCCCCCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O	3022479	BXXOCUOSGNSMCT-UHFFFAOYSA-N	358.482	5.093	30	50	FKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCCCCCC3)cc1	36006199	IQVZBPAAVJCPCM-UHFFFAOYSA-N	363.505	5.430	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(O)c1	753554	XEJKBBJQAVCGCQ-XMMPIXPASA-N	369.464	5.855	30	50	FKEA	
CC1(C)CC(=O)C=C(Nc2ccc(NC(=S)Nc3ccccc3)cc2)C1	5523095	QVEVTDCKQNYUBF-UHFFFAOYSA-N	365.502	5.180	30	50	FKEA	
CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1	4561795	CBTDVWDYPDZJQX-BUHFOSPRSA-N	374.278	5.437	30	50	FKEA	
O=C1/C(=C\c2ccccc2O)S/C(=N\c2ccccc2)N1c1ccccc1	15774300	HAMQEJWEZUSIKU-OCIPIQTLSA-N	372.449	5.201	30	50	FKEA	
Cc1ccc([N+](=O)[O-])cc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1	4706791	UCAJAOGGJBTLHI-SREVYHEPSA-N	351.189	5.019	30	50	FKEA	
Clc1ccc(/C=N/CC/N=C/c2ccc(Cl)c(Cl)c2)cc1Cl	17857704	JHGVHCZURAWKBT-VGENTYGXSA-N	374.098	5.838	30	50	FKEA	
CCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)O	101012115	DRKPHVDOTJCZQU-UHFFFAOYSA-O	370.642	6.799	30	50	FKEA	
CC1(C)C(O)=Nc2ccc(/C(O)=N/[C@@H]3CC[C@H](c4ccc(F)cc4)C3)cc21	329909578	MPKVQMDICGDWPS-WMLDXEAASA-N	366.436	5.346	30	50	FKEA	
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2Cl)o1	19790435	JVDHZFKQTDZURL-UHFFFAOYSA-N	369.848	5.013	30	50	FKEA	
C=CCc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1O	4597178	LVFLLJFXYIDHAT-JOCHJYFZSA-N	374.484	5.343	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=NO)[C@@]4(C)CC[C@@H]32)C1	1857666431	DGKAJFBWCOTIQA-RJJCNJEVSA-N	373.537	5.347	30	50	FKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	811068	AXFDRHIRTOPCFR-OAQYLSRUSA-N	364.514	5.630	30	50	FKEA	
Brc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2162245	CDTZFJKBRMQGOT-OEAKJJBVSA-N	360.254	6.506	30	50	FKEA	
Cc1ccc(CSc2nc(-c3ccccc3C)c3c(c2C#N)CCC3)cc1	4052147	CMIRDDXEQUXPAU-UHFFFAOYSA-N	370.521	6.018	30	50	FKEA	
O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1	4773962	CRLQJXFYAJZIER-BUHFOSPRSA-N	353.377	5.797	30	50	FKEA	
Cc1ccc(N/C=C/C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1	100109133	RGODSCJAJSXRHK-VAWYXSNFSA-N	368.889	5.889	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	18107198	CDXSQFDGKAZEGS-DFBJGRDBSA-N	366.464	5.666	30	50	FKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1nc2ccccc2o1	2049933	AZTLZCKXWSFIAO-UHFFFAOYSA-N	367.245	5.554	30	50	FKEA	biogenic
COc1ccc(C)cc1/N=C/c1ccc(/C=N/c2cc(C)ccc2OC)cc1	18119307	VOFQSHZKHYFHRT-RYQLWAFASA-N	372.468	5.822	30	50	FKEA	
C=C[C@]1(C)C[C@H]([C@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O	71786187	HIXVLAPRLADCMJ-LLBUTXAOSA-N	364.576	5.197	30	50	FKEA	
N#Cc1cccc(CSc2oc(-c3ccc(Cl)cc3)nc2C#N)c1	227154995	QYXPHXOBHRZHBX-UHFFFAOYSA-N	351.818	5.031	30	50	FKEA	
C=C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257358780	WIYCHBJBFZIFNQ-PCEJQYDGSA-N	356.506	5.006	30	50	FKEA	
Cc1ccc(-c2nc(C#N)c(NCCc3cccc4ccccc34)o2)cc1	390822134	JLZMUYSDOLJLAT-UHFFFAOYSA-N	353.425	5.330	30	50	FKEA	
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)[C@@H](C)CCC3	2995072	ZOKPBZQBCQUSAK-ZDUSSCGKSA-N	368.527	5.165	30	50	FKEA	
CCOC(/C=C1\Sc2ccccc2N1CC)=C/C=Nc1ccccc1	334157242	MSQCUEZRXBLQCD-LEYPQICGSA-N	350.487	5.783	30	50	FKEA	
C=CCc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)oc12	841086	VUIAHTSDMQMKJN-UHFFFAOYSA-N	374.223	5.081	30	50	FKEA	
COc1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2nc3ccccc3o2)cc1	4834178	CDEIDABPXJJSNS-RGEXLXHISA-N	373.383	5.399	30	50	FKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	711887	CDCJJQOEOALPPM-XMMPIXPASA-N	355.437	5.522	30	50	FKEA	
CC(C)(C)c1cc(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(C(C)(C)C)c1	100073607	MMNHXVSQIRTBOZ-IJDPNPTPSA-N	365.517	5.064	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1c(C)cccc1C	100970884	WMNABPDSGAMDRY-UHFFFAOYSA-N	359.598	7.723	30	50	FKEA	
Cc1ccc(C)c(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1	636701	CTPXBLSYLHWAEI-UHFFFAOYSA-N	355.437	5.174	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccccc1	4990062	PSPNOGCKBMVOSW-YZSQISJMSA-N	352.441	5.441	30	50	FKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Br)cc1	624333	ZPEQUTHPHFJCSU-DLBZAZTESA-N	359.654	5.407	30	50	FKEA	
COc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(N)n2)cc1	20389359	PYMHJFAIYKIPRK-UHFFFAOYSA-N	370.239	5.185	30	50	FKEA	
CCCCCCCCCCCCCCCCCCOc1cccc(N)c1	101018600	YZJFZNQOZSQLDX-UHFFFAOYSA-N	361.614	7.909	30	50	FKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1CCC1CCCCC1	4728337	PVZXPWNIIISHON-QGZVFWFLSA-N	373.537	5.047	30	50	FKEA	
Cc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)o1	720702	IDMANFBPFONUMS-OAQYLSRUSA-N	350.462	5.427	30	50	FKEA	
COc1ccc(/C=C2\C(=O)c3ccccc3[C@H]2c2ccccc2)cc1OC	12952521	DYKYSRLPCGRYAG-QFXXMJIKSA-N	356.421	5.116	30	50	FKEA	
C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1	216813876	JYFUHJDIDJTQLV-UHFFFAOYSA-N	369.631	5.016	30	50	FKEA	
Cc1ccc(-c2cc(-c3cccs3)nc(Br)c2C#N)c(C)c1	753727	NVBIOFHPIYEVPE-UHFFFAOYSA-N	369.287	5.728	30	50	FKEA	
N#C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	1401878	FPLHMIOVFGPZTJ-GFCCVEGCSA-N	363.191	5.764	30	50	FKEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1	4582850	SWZFTHZPZKLYGN-NTUHNPAUSA-N	353.248	6.557	30	50	FKEA	
O=C(/C=C\c1ccccc1)Oc1ccc(/C=C/C(=O)c2ccccc2)cc1	5204434	AQUDAQATXWUGHF-XINBEAJESA-N	354.405	5.202	30	50	FKEA	
CCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)Cc1ccccc1	97950626	UBHDSOZILBGALL-QFIPXVFZSA-N	362.578	5.726	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)CC(=O)OCC	100306954	ZSZUZHXUJXYSMM-UHFFFAOYSA-N	354.575	6.770	30	50	FKEA	
C=CC[C@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	755781	KWFVRILVJCCCJS-DENIHFKCSA-N	364.514	5.275	30	50	FKEA	
C=C(Br)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21	4873138	ZHSWNRKDZYFVED-DHZHZOJOSA-N	373.681	5.769	30	50	FKEA	
c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1	5018288	VQJWWTCKNSPKMJ-UHFFFAOYSA-N	355.482	6.574	30	50	FKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O	8860485	QTEHGUUSIIWOOW-NRFANRHFSA-N	358.563	5.408	30	50	FKEA	biogenic,in-vitro
Cc1cc(C(F)F)nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c12	20602395	LIRCMPMOUBDKPE-UHFFFAOYSA-N	366.396	5.211	30	50	FKEA	
CCCCCCCCCCCCCCCCn1c(=N)sc2ccccc21	101015896	VMVFVPCJTUHQJM-UHFFFAOYSA-N	374.638	7.664	30	50	FKEA	
CCCCCCCCCCCC[C@H](CO)CCCCCCCCCC	100050975	CAYHVMBQBLYQMT-XMMPIXPASA-N	354.663	8.437	30	50	FKEA	
O=[N+]([O-])c1ccc(C=Nc2ccc(N=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1	254819897	NFIJRJJFEMDZJR-UHFFFAOYSA-N	374.356	5.004	30	50	FKEA	
Cc1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1Cl	1231184	BITKNJPPXJZMFJ-YBFXNURJSA-N	352.842	6.238	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2	5050993	RVSOGXONCJQGHY-QFIPXVFZSA-N	369.420	5.133	30	50	FKEA	
Clc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1	4989818	ABQHUALHYNONGG-KPSZGOFPSA-N	368.478	6.400	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCCN(CCO)CCO	84703963	BITAPBDLHJQAID-KTKRTIGZSA-N	355.607	5.311	30	50	FKEA	in-man
CCCOc1ccc(-c2nc(C#N)c(Sc3ccc(Cl)cc3)o2)cc1	1857799513	HRGXLTXIVARCTF-UHFFFAOYSA-N	370.861	5.807	30	50	FKEA	
C#CCOc1c(Cl)cc(CNc2ccc(C)c(Cl)c2)cc1OCC	2094101	LFZPLSOYZHONHW-UHFFFAOYSA-N	364.272	5.325	30	50	FKEA	
Oc1ccccc1-c1nc(N/N=C/c2ccccc2Cl)c2ccccc2n1	4322368	BEUCEBGGZDRAJZ-YDZHTSKRSA-N	374.831	5.102	30	50	FKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)o1	1215669	ONNYRHOQVLUWPO-OSPHWJPCSA-N	370.452	5.568	30	50	FKEA	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O	4300168	CYVDGZYJHHYIIU-FBCYGCLPSA-N	364.059	5.842	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1F	2305960	WEMIPFMNJKAQTN-DEOSSOPVSA-N	371.455	6.288	30	50	FKEA	
C(#Cc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1	3204752	KJMJERORSUULRM-UHFFFAOYSA-N	354.452	6.153	30	50	FKEA	biogenic
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccco4)c3c2C1	4680477	VADZJGFRTIAEIW-HKNSOBRKSA-N	368.506	5.271	30	50	FKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)c(C)c1	16282154	OIGSDGYXDWYUNH-ZRDIBKRKSA-N	364.670	5.610	30	50	FKEA	
N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1Br	754003	BOSNNZZDOIRXAT-UHFFFAOYSA-N	369.649	5.703	30	50	FKEA	aggregator
O=C(/C=C/c1ccc2ccc3cccc4ccc1c2c34)c1ccc(N2N=N2)cc1	4991088	XQDBVBUDALAPKR-RVDMUPIBSA-N	373.415	6.582	30	50	FKEA	
N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1ccccc1Cl	100392085	JGXBUBIAQKVEHO-MDZDMXLPSA-N	356.212	5.603	30	50	FKEA	
Cc1noc(C)c1C(C)(C)/C(O)=N/[C@@H]1CCCc2sc(Cl)cc21	329226802	HQLSHLRUZUCYNG-GFCCVEGCSA-N	352.887	5.318	30	50	FKEA	
N#Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)sc2c1CCCC2	2841552	XOEUMFYJVFHKFP-UHFFFAOYSA-N	358.466	5.003	30	50	FKEA	
N#C[C@H](C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2ccc(F)cc2)cs1	2325710632	QMIZPCLPHNHOMG-LJQANCHMSA-N	374.440	5.399	30	50	FKEA	
Cc1ccc(-c2nc(N/N=C/c3ccccc3Cl)c3ccccc3n2)cc1	4989593	VEXNKFZXVFGJON-ZVHZXABRSA-N	372.859	5.705	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCCCN(C)C	100057502	ICZKASVWFUJTEI-UHFFFAOYSA-N	353.679	8.370	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\C1CCCCC1	253534216	UBVDQPPYMIRBTH-YTHSPHAESA-N	355.610	7.193	30	50	FKEA	
CCCC(=O)C1=C(O)CC[C@H](c2cccc(Oc3ccccc3)c2)C1=O	13136479	AOCGAHGKKACNRH-GOSISDBHSA-N	350.414	5.107	30	50	FKEA	
Cc1ccc(C(=O)/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	16291712	VEOOLOBBRGBGTI-VOTSOKGWSA-N	373.296	5.841	30	50	FKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccccc2Cl)cc1	252429488	UWXXDBDQXBPYOG-UHFFFAOYSA-N	370.909	5.067	30	50	FKEA	
Cc1ccc(C(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1	4754814	NQBFSPGFPCVAAI-UHFFFAOYSA-N	353.462	5.036	30	50	FKEA	
CC(=O)/C=C\c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12	12351497	DRUOJRHUAMTZLK-SREVYHEPSA-N	364.754	5.300	30	50	FKEA	
CC12CC3(C)CC(C)(C1)CC(C/N=C/c1c(O)ccc4ccccc14)(C2)C3	100099889	JOXJRBVBYBJMLO-NSKAYECMSA-N	361.529	6.351	30	50	FKEA	
CC1=C(C)C[C@H]2C(=O)C3=C(C(=O)[C@@H]2C1)C1c2ccccc2C3c2ccccc21	100366620	OQKCVEGGYZEAEO-JTVPBKEVSA-N	366.460	5.088	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2	18115926	LCKRXPPKZWPQFH-SBUREZEXSA-N	372.493	5.728	30	50	FKEA	
CCCCCCCC[S@](=O)c1sc2nc3c(cc2c1N)CCCC3	33354139	LNWNSZQYKALKJS-XMMPIXPASA-N	364.580	5.225	30	50	FKEA	
COc1ccc(OC)c(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1	2994261	QCGACNRYGZQUNQ-CCEZHUSRSA-N	359.425	5.179	30	50	FKEA	
O=C(c1cccc2ccccc12)c1cn(CCC[C@H]2CO2)c2ccccc12	71746316	WWVMNUMWFUXVSG-SFHVURJKSA-N	355.437	5.205	30	50	FKEA	in-vitro
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)/C(=C\c4ccccc4)C[C@@]3(C)[C@@H]1CC2	257348027	ASJAFGMKVOVZFV-GJDPDGCASA-N	362.557	6.682	30	50	FKEA	
C=CCc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c(=O)oc12	1171447	CINKTMYSUYWBCR-UHFFFAOYSA-N	374.223	5.081	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)C(=O)NCCNC	100813322	XLANHPLCSODVPE-UHFFFAOYSA-N	368.606	5.153	30	50	FKEA	
CC(C)(C)[C@@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1	253390262	FQWPUEFTRKMXSY-MZZMTWHPSA-N	362.469	5.590	30	50	FKEA	
C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	13552934	DPZXORLWNADUGH-ONFSWIKTSA-N	363.288	5.481	30	50	FKEA	
Cc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)n1	15188158	AKNHVUIHOMLXQH-WELATPIXSA-N	371.465	5.199	30	50	FKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1SCc1ccccc1F	252507760	WTOCNGWPFKXQQZ-UHFFFAOYSA-N	360.413	5.798	30	50	FKEA	
COc1cccc(CO[C@@H](C)C(O)=Nc2ccc3ccc(Cl)cc3n2)c1	328589318	HZHQLZISCDIKMB-ZDUSSCGKSA-N	370.836	5.090	30	50	FKEA	
O=C(CCC1CCCC1)O[C@@H](/C(O)=N/Cc1ccccc1)c1ccccc1	328592381	OBTOBGKTOSXRIN-JOCHJYFZSA-N	365.473	5.398	30	50	FKEA	
Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	833244	JWHKQURUTSGFHG-UHFFFAOYSA-N	364.485	5.395	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1	100225149	HOBVESXNPYPANG-UHFFFAOYSA-N	363.542	7.455	30	50	FKEA	in-vitro
Cc1ccccc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	1018051	FTVUKAMUGNWXQC-RUZDIDTESA-N	367.492	6.458	30	50	FKEA	
Cc1cccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1	1138855	OZAREZZAAIOYBJ-UHFFFAOYSA-N	354.405	5.037	30	50	FKEA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1	3904644	JNDRUAJPCJOWJC-HSZRJFAPSA-N	361.489	5.119	30	50	FKEA	
O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2o1)c1ccccc1	4426151	POCIERPAKDRLJR-JXAWBTAJSA-N	370.364	5.160	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](/C=C/c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	5364100	HFRXROBHKRETCU-FMAYLGMYSA-N	358.485	5.558	30	50	FKEA	
CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1	20617809	OURIUSQIWKKBAX-LAUBAEHRSA-N	371.521	5.311	30	50	FKEA	
COc1ccc(/C=C2\C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1OC	12952525	DYKYSRLPCGRYAG-CBIIRDDDSA-N	356.421	5.116	30	50	FKEA	
Brc1ccccc1N/N=C(\Cc1ccccc1)c1ccccc1	16697076	XTDOLOGMVIUXTA-BSYVCWPDSA-N	365.274	5.508	30	50	FKEA	
C=CCCCC[C@](C)(c1ccccc1)[C@](C)(CCCCC=C)c1ccccc1	71786475	HHNNROSFNCDMKY-VSGBNLITSA-N	374.612	8.395	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(CC)cc1	100970882	YRNGKRCFNRLWNE-UHFFFAOYSA-N	359.598	7.669	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(Cl)cc1N	101014063	OQLHVXMTHQPJPJ-UHFFFAOYSA-N	368.005	7.782	30	50	FKEA	
CCOc1ccc(-c2cs/c(=N/N=C3\C[C@H]4CC[C@@]3(C)C4(C)C)[nH]2)cc1	102302939	RSXRHTIMHWWGGB-XFLZGOLQSA-N	369.534	5.245	30	50	FKEA	
O=C1CC(c2ccccc2Cl)CC(=O)C1=CNc1ccc(Cl)cc1	1217555	VPYRABDPDMWKQQ-UHFFFAOYSA-N	360.240	5.005	30	50	FKEA	
CCCCCCCCCCCCCCNC(=O)CSc1ccccn1	95742823	BPLUSGYHXMRVAP-UHFFFAOYSA-N	364.599	5.991	30	50	FKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	711886	CDCJJQOEOALPPM-DEOSSOPVSA-N	355.437	5.522	30	50	FKEA	
N#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1	3029481	DHXBNZQBLDWRDL-UHFFFAOYSA-N	365.461	5.833	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)cc1	49761788	FTOITOZVQYKKNO-UHFFFAOYSA-N	361.570	7.115	30	50	FKEA	
COc1ccc(Cl)cc1C(O)=Nc1cc(C(=N)O)c(Cl)cc1Cl	328589868	IAOYPMYLIAKTBG-UHFFFAOYSA-N	373.623	5.175	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1	1232558	CRNRXCHGQPXIJZ-XMMPIXPASA-N	353.465	6.149	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccs3)cc2)c(C)c1	5212402	QZNOYFZZAPUYJX-XYOKQWHBSA-N	362.450	5.480	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1	17027577	OVWFLEIDMNGHHG-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\C1CCCCC1	245227970	UBVDQPPYMIRBTH-QUEBHWBCSA-N	355.610	7.193	30	50	FKEA	
Cc1sc(N/N=C/c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1	4528483	ZNZHVDWAKCQMOW-KEBDBYFISA-N	362.285	5.871	30	50	FKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1	36349347	YPUOCYKJOLQYQS-KTKRTIGZSA-N	357.582	7.663	30	50	FKEA	in-vivo
C(=N/c1ccc(Cc2ccc(/N=C/c3ccccc3)cc2)cc1)\c1ccccc1	2154812	UIZXDACVJFJEIV-IABPKXMJSA-N	374.487	6.779	30	50	FKEA	
CCCCN(CCCC)c1ccc(/C=C2\N=C(SC)SC2=O)cc1	3003849	IIIXZOBQYAJIHR-VKAVYKQESA-N	362.564	5.427	30	50	FKEA	
CCCCCCCCCCCCCCCCCCNC(=O)NC(C)(C)C	100856319	UMWBSTPIYFWBBO-UHFFFAOYSA-N	368.650	7.346	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](C(C)=NO)[C@@]4(C)CC[C@@H]32)C1	1857666428	DGKAJFBWCOTIQA-HXWZHSPTSA-N	373.537	5.347	30	50	FKEA	
O=C(C/C=N/OCc1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1	5516916	OGRQXSHZAFVCFI-SSDVNMTOSA-N	370.861	5.239	30	50	FKEA	
CC(Nc1ccc2ccccc2c1)=C1C(=O)CC(c2ccccc2)CC1=O	1202410	OVRARORSVMIIRA-UHFFFAOYSA-N	355.437	5.242	30	50	FKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C\c1ccc[nH]1)C2=O	245229428	XQGICSGOYOKZIM-KEWPDOHGSA-N	351.534	6.010	30	50	FKEA	
O/N=C1\C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1Cc1ccccc1	245311370	ODMJIIJUJAYBCI-HMHFWWTJSA-N	356.469	5.151	30	50	FKEA	
FC(F)(F)c1cccc(N=C/C=C\Nc2cccc(C(F)(F)F)c2)c1	252428172	RZUIQNCSIZJPGE-QHSYXICLSA-N	358.285	6.052	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Oc1ccc(Cl)cc1	1389556	DBQROVQKNYWIDA-UHFFFAOYSA-N	374.749	6.085	30	50	FKEA	
CC(C)c1cc(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N	1467930	ABRRRIQTOALPQH-UHFFFAOYSA-N	354.457	5.137	30	50	FKEA	
C=CCc1ccc(OCCOc2ccc(Cl)c3cccnc23)c(OC)c1	2862608	VAKSQKOMCCBYGB-UHFFFAOYSA-N	369.848	5.083	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc2ccccc2c1	5190722	KEDJVKCDDQVXKS-DEOSSOPVSA-N	368.480	6.062	30	50	FKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2	4051983	IYEQNSDOUQCIJS-OAQYLSRUSA-N	352.865	5.543	30	50	FKEA	
CCCCOc1ccc(CSCC/N=C(/S)Nc2ccccc2)cc1	8687469	PKLCTDTZZZGJRS-UHFFFAOYSA-N	374.575	5.497	30	50	FKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2	18116790	ACCKYZZYUGOSOR-MZNJEOGPSA-N	367.452	5.061	30	50	FKEA	
N#Cc1ccccc1CSc1oc(-c2cccc3ccccc23)nc1C#N	170623855	FZJKHDUPOUZIQU-UHFFFAOYSA-N	367.433	5.530	30	50	FKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)o1	2111405	UQSRWEIFSRQURU-UHFFFAOYSA-N	351.446	6.014	30	50	FKEA	
COc1ccc(/C=N/c2nc(-c3ccc(Br)cc3)cs2)cc1	3141652	MIWHFTYXTMKSQA-VXLYETTFSA-N	373.275	5.332	30	50	FKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccccc2)C[C@H]1c1ccccc1	3621155	AOZWQSXUEOMDJS-JNPOWPEBSA-N	365.476	6.862	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(C)=O)cc1	100310050	WSXOFNJPZMEVNJ-UHFFFAOYSA-N	360.582	7.749	30	50	FKEA	
CCCCC[C@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21	253471011	KCFIEPUKOHPQSM-HNNXBMFYSA-N	358.445	5.089	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(/C(C)=N/O)=CC[C@H]32)C1	253537591	RXZQACCASWKYSX-MLMOEDLMSA-N	373.537	5.347	30	50	FKEA	
N#CCOc1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@@H]3C=CC[C@@H]32)cc1	14165805	TZWZOSFBPJVISV-VCBZYWHSSA-N	371.267	5.722	30	50	FKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]([C@@H]4CC[C@H]43)[C@]2(C)C1=O	252428297	WZOOUDLTRAKAHN-PNGVMEGRSA-N	366.504	5.829	30	50	FKEA	
N#Cc1ccc(-c2ccccc2)nc1SCc1ccccc1C(F)(F)F	1125965	LYXHEGCGQQLZNA-UHFFFAOYSA-N	370.399	5.931	30	50	FKEA	
CCCCCCC[C@H](C)Nc1ccc(N[C@H](C)CCCCCCC)cc1	101018453	VDRDLXVBEGDBKO-SZPZYZBQSA-N	360.630	8.008	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](CCS)C(=O)O	111446844	WPWJFABXGZAMQI-GOSISDBHSA-N	373.603	5.357	30	50	FKEA	
CC(C)Oc1ccc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc1	4525786	ZUDAQPDJEYUDLD-ACCUITESSA-N	350.389	5.769	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)Nc1ccccc1N2	4675083	XXZQFODSDRDMEV-LJQANCHMSA-N	369.262	5.035	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1N2	3904853	BUSOCUVNNYZQDO-LJQANCHMSA-N	359.256	5.579	30	50	FKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(C)=O	100684618	GKBYSUFSEBBYKW-UHFFFAOYSA-N	372.614	5.344	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccnc1	752132	RUPSCDQINUIPCI-HSZRJFAPSA-N	354.453	5.544	30	50	FKEA	biogenic
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1	1095206	WIJNKOGONVYBGY-CMDGGOBGSA-N	370.168	5.276	30	50	FKEA	
CCCCCCCCCCCCCC(=O)NCCc1ccc(Cl)cc1	97950851	NTWWQTCKAHWXAN-UHFFFAOYSA-N	365.989	6.700	30	50	FKEA	
CCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O	103643367	DORSXXCBNVVKKP-FMQUCBEESA-N	368.558	6.734	30	50	FKEA	
C=CC[C@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	755783	KWFVRILVJCCCJS-SIKLNZKXSA-N	364.514	5.275	30	50	FKEA	
CCCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl	3150372	FLGWIJWLYAFDSY-HNNXBMFYSA-N	366.716	5.238	30	50	FKEA	
O=C(/C=C1\Nc2ccccc2N\C1=C/C(=O)c1ccccc1)c1ccccc1	8643084	IAOHCDDPBBHCQD-BMJUYKDLSA-N	366.420	5.058	30	50	FKEA	
c1ccc(/N=C(C(=N/c2ccccc2)/c2ccccc2)\c2ccccc2)cc1	18158369	YBGSMMQIEMVNHB-NBHCHVEOSA-N	360.460	6.628	30	50	FKEA	
C=CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1	2824249	YRQMMGIWAARSDH-BOPFTXTBSA-N	371.845	5.146	30	50	FKEA	
Cc1cc(-c2cccs2)c(C#N)c(SCc2nc3ccccc3[nH]2)n1	4620494	YLNPFGJJYOFNIZ-UHFFFAOYSA-N	362.483	5.159	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc2ccccc12	6782423	WYBAKDKPABIXAL-DEOSSOPVSA-N	368.480	6.062	30	50	FKEA	
CC(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	861300	HAGXLDGCKPLLJR-HSZRJFAPSA-N	360.501	6.032	30	50	FKEA	
CCc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1018047	WOMRMTMMZUCUKM-VWLOTQADSA-N	353.465	6.076	30	50	FKEA	
C[C@@H]1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	252453053	YXQINXKZKRYRQM-VEXPYUGQSA-N	374.528	5.285	30	50	FKEA	
O=C(Nc1ccc(C#Cc2ccccc2)cc1)c1cccc(C(F)(F)F)c1	4088411	QUDJKTHWDWOADC-UHFFFAOYSA-N	365.354	5.358	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)cc1	4853542	IXGBBPNJTNTGQQ-ZRDIBKRKSA-N	367.242	5.914	30	50	FKEA	
CC(O)=Nc1cccc(N=c2nc(-c3ccccc3)c3cc(C)ccc3[nH]2)c1	328598930	PFDYHIKHABTQPU-UHFFFAOYSA-N	368.440	5.379	30	50	FKEA	
N#C[C@H](c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl	1385437	QPFCQUDSQBPLHW-QMMMGPOBSA-N	365.569	5.716	30	50	FKEA	
CCCCCCCCCCOc1ccc(C(=O)N(C(C)C)C(C)C)cc1	100345369	XBGUWWVHWAUUNE-UHFFFAOYSA-N	361.570	6.465	30	50	FKEA	
CCCCCCCCCCCCCCCCOc1ccc(C)cc1C(C)=O	101016252	NWAYHDXYPDHJMY-UHFFFAOYSA-N	374.609	8.058	30	50	FKEA	
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl	101041250	JVXCFAWCAAIRHK-UHFFFAOYSA-N	353.851	5.094	30	50	FKEA	
C=CCSC1=N/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)S1	4845298	BXWZXOWPIXQGEL-AQTBWJFISA-N	367.495	5.155	30	50	FKEA	
Cc1cc(Nc2cc(Cl)cc(Cl)c2)n2c(nc3ccccc32)c1C#N	1467834	KOJSZEIGZRIYMH-UHFFFAOYSA-N	367.239	5.718	30	50	FKEA	
C=CCc1cccc2cc(C(=O)Nc3ccc(CCCC)cc3)c(=O)oc12	2985288	JBMVESATNIBHEH-UHFFFAOYSA-N	361.441	5.116	30	50	FKEA	
C=CCn1c(-c2ccc(-c3cc(Cl)ccc3Cl)o2)n[nH]c1=S	6192815	MQOIXPHOIGFDIG-UHFFFAOYSA-N	352.246	5.360	30	50	FKEA	
C/C(=N\N=c1\[nH]c(-c2ccc3c(c2)CCC3)cs1)c1ccc(Cl)cc1	43761241	BMOPEWDFRDFQAQ-YDZHTSKRSA-N	367.905	5.210	30	50	FKEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(Cl)c(Cl)c1	1210499	UDIDXQPSBAIIJH-UHFFFAOYSA-N	360.240	5.005	30	50	FKEA	
Cc1sc(NC(=O)c2ccc(Cl)s2)c(C#N)c1-c1ccccc1	1052225	FQNZWISDVLZMJL-UHFFFAOYSA-N	358.875	5.562	30	50	FKEA	
C=CCCCCCCCCC[C@](C)(O)[C@](C)(O)CCCCCCC=C	38275872	WEXLASWXKYTSLT-PKTZIBPZSA-N	352.603	6.712	30	50	FKEA	
COc1cccc(Sc2oc(-c3cccc4ccccc34)nc2C#N)c1	334161302	ABCFIKSEDFJUSU-UHFFFAOYSA-N	358.422	5.526	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(N)cc1	4981532	PHAKEYKMHAWMFW-JVWAILMASA-N	367.456	5.024	30	50	FKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])cc1	5051630	WQDCPZUJNXDONT-PKNBQFBNSA-N	353.761	5.404	30	50	FKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](C)C3)cc1	754913	VJYBRNRVYBLAKD-MQNRADLISA-N	369.464	5.768	30	50	FKEA	
CC(C)(C)c1cc(N/C(O)=N/c2ccc(Br)cc2Cl)no1	1119774	CVSPDZLIRLBCAY-UHFFFAOYSA-N	372.650	5.046	30	50	FKEA	
Cc1[nH]c2ccccc2c1/C=C1\N=C(SCc2ccccc2)SC1=O	1136076	MISMGZKCZLWJHR-WQRHYEAKSA-N	364.495	5.380	30	50	FKEA	
Brc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1	2147038	XBMJUNAICBPTLR-HYARGMPZSA-N	366.258	5.779	30	50	FKEA	
CCCCCCCCCCCCNCCCCCCCCCCCC	59190314	MJCJUDJQDGGKOX-UHFFFAOYSA-N	353.679	8.418	30	50	FKEA	
C=C[C@H]1[C@H](C(C)C)CC[C@]1(C)C[C@@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](C)CC[C@@]312	71786208	WJZBFDUFCBPPMR-IFOOMFBWSA-N	356.594	6.673	30	50	FKEA	
O=C1/C(=C/N(C(=O)c2ccccc2)c2ccccc2)Sc2ccccc21	727357	GZXXNKSZYWUYKR-HKWRFOASSA-N	357.434	5.163	30	50	FKEA	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(Cl)n2)cc1	4013185	CRESPSKWORXEQB-UHFFFAOYSA-N	373.670	6.556	30	50	FKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	18137044	VLACKTMVJUXYKX-UUOWRZLLSA-N	367.452	5.061	30	50	FKEA	
N#Cc1sc(/C=C/Nc2cccc(C(F)(F)F)c2)nc1C(F)(F)F	100328793	MIXFEGYKINNQAR-SNAWJCMRSA-N	363.286	5.135	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=C(C)C[C@@H]4[C@H]3CC[C@H]2C1	257347677	PPEIBJONECDUEC-DQULAUTKSA-N	370.533	5.396	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccc1F	1082724	ZSLMHHMOZPMRCV-HSZRJFAPSA-N	371.455	6.180	30	50	FKEA	
CCCCCCCCCCCCCCCCNC(=O)c1ccc(N)cc1	100015380	ZKUJYHCJFGQJJJ-UHFFFAOYSA-N	360.586	6.480	30	50	FKEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccc1	1467943	VRLAZCKAIDERTB-UHFFFAOYSA-N	352.441	5.008	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1	5090838	WFTMEIFFCTUDTB-FOCLMDBBSA-N	351.449	5.894	30	50	FKEA	
CCCCCCCCCCCCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O	60073112	GYTGJCPXNGAJFT-PCYKQNFTSA-N	368.558	6.590	30	50	FKEA	
CC1=C(C)C(C)(CCC2(C)C(C)=C(C)C(=O)C(C)=C2C)C(C)=C(C)C1=O	100807003	ZEXUDCWUDLKBTD-UHFFFAOYSA-N	354.534	6.290	30	50	FKEA	
N#Cc1nc(-c2ccccc2)oc1N(Cc1ccccc1)Cc1ccco1	170623729	FACMLPXNACZNNX-UHFFFAOYSA-N	355.397	5.013	30	50	FKEA	
CCCCCCCCCCCCCCCCSc1nnc(S)s1	103003835	VBEUZNRQQCFRHZ-UHFFFAOYSA-N	374.685	7.400	30	50	FKEA	
Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Oc2ccccc2)cc1	254301584	VFBZHXCHFOZMAM-UHFFFAOYSA-N	358.224	6.242	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1Cl	639683	NVUSDCWSXLXSMW-UHFFFAOYSA-N	360.848	5.627	30	50	FKEA	
CC(=O)c1cc(C#N)c(SCc2ccc(Cl)c(Cl)c2)nc1C	1079151	AHZZXKNHOPVIKM-UHFFFAOYSA-N	351.258	5.063	30	50	FKEA	
Cl/C(=N\c1ccccc1)C(Cl)(Cl)/C(Cl)=N/c1ccccc1	102300675	IOQLAUGPKPJPDF-NMGXZBPKSA-N	360.071	6.098	30	50	FKEA	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254705788	CGEVFSWVWBKTII-MKDQKPEESA-N	370.621	7.351	30	50	FKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C1	996168	UWRIJODWUPQXQM-LLVKDONJSA-N	374.456	5.301	30	50	FKEA	
COc1ccc(Br)cc1/C=C/C(=O)c1ccc(Cl)cc1	4829471	BIGBFEIEOJMSIY-XBXARRHUSA-N	351.627	5.007	30	50	FKEA	
C=CCC1(CC=C)CCCN1C(=O)c1ccc2oc(CCCC)nc2c1	11874483	OKUXKFWJIHXWQS-UHFFFAOYSA-N	352.478	5.297	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(C)cc1	43761248	OSUHVDKTKFXJCA-LFVJCYFKSA-N	357.482	6.108	30	50	FKEA	
CCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OC)c(F)c3F)cc2)CC1	2088617626	GMEZBTROGCHCLJ-UAPYVXQJSA-N	368.467	6.447	30	50	FKEA	
N#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1	1114812	YLNVXNAXLAPFLA-UHFFFAOYSA-N	374.494	5.160	30	50	FKEA	
C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1	1175109	ZDLCQALHMYPGQH-UHFFFAOYSA-N	365.256	5.512	30	50	FKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)Cc3ccccc3)cc2)cc1	5217251	HMDSITHVMQXXKU-LFIBNONCSA-N	356.421	5.039	30	50	FKEA	
C=CCSc1nnc(-c2ccc(OC(C)C)cc2)n1Cc1ccccc1	6700687	PNNIWSOIYFVSMO-UHFFFAOYSA-N	365.502	5.059	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO	32840814	YQEMORVAKMFKLG-UHFFFAOYSA-N	358.563	5.144	30	50	FKEA	endogenous,in-man
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)c1c(ccc3ccccc13)N2	5051164	JXBJSXXLMUAWGN-QFIPXVFZSA-N	359.856	6.058	30	50	FKEA	
C=CCn1c(C)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21	14011369	IQNFWVSZUTZZKX-ZHZULCJRSA-N	374.465	5.377	30	50	FKEA	
O=[N+]([O-])c1ccc(N/N=C2\CCC/C=C\CCCCCC2)c([N+](=O)[O-])c1	43761471	HOFFTTCRIJHZHU-QTPFEBJJSA-N	360.414	5.352	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1-c1ccc(Cl)cc1	1398717	XRHPTCLSIXTUMI-UHFFFAOYSA-N	358.750	5.959	30	50	FKEA	
Brc1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1	2892491	VZVXFHISDRFKJW-DKABEWEPSA-N	358.264	5.170	30	50	FKEA	
O=C(/C=C/c1sccc1-c1ccccc1)c1sccc1-c1ccccc1	5491189	OSTDZAAAQQKCCG-VAWYXSNFSA-N	372.514	7.040	30	50	FKEA	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	12493944	CREVIXFSUWYGRJ-IHMUCKAYSA-N	370.533	5.411	30	50	FKEA	endogenous,in-man
CCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1	100167537	VVVUILSCKIBVLM-WCWDXBQESA-N	369.505	6.138	30	50	FKEA	
Cc1ccccc1[C@H](C)CNc1oc([C@H]2C[C@@H]2c2ccccc2)nc1C#N	227155246	LRUACYQBQSTZHF-AHRSYUTCSA-N	357.457	5.341	30	50	FKEA	
O=C1C(O)=C(CCCC[C@@H]2CC[C@H]3CCCC[C@H]3C2)C(=O)c2ccccc21	254526155	NCHVXENYWKKANN-KURKYZTESA-N	366.501	6.045	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccs1	716885	PSELCMHQLBCVRM-JOCHJYFZSA-N	359.494	6.211	30	50	FKEA	
CCN1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1	33410184	HZDYQVUKYVCQRS-JYFOCSDGSA-N	372.295	5.365	30	50	FKEA	
CCCCCCCCCCCCc1ccc(C(=O)C[n+]2ccccc2)cc1	100857805	SZCXAOOZLSFSIQ-UHFFFAOYSA-N	366.569	6.320	30	50	FKEA	
CO/N=C\c1ccc(Sc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1	5741917	ZWXNWUNCUOFGNH-IUXPMGMMSA-N	357.218	5.033	30	50	FKEA	
Cc1c(C#N)c2nc3c(c(-c4ccccc4)c2n1-c1ccccc1)CCCC3	755423	SUYRQQPJQCNKFG-UHFFFAOYSA-N	363.464	5.751	30	50	FKEA	
N#Cc1c2c(c(Nc3ccc(Cl)cc3)n3c1nc1ccccc13)CCC2	787985	TYEDLCIGHFYJKF-UHFFFAOYSA-N	358.832	5.245	30	50	FKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	816045	PUFDMZHSEWEVRA-LRTDBIEQSA-N	362.454	5.321	30	50	FKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)cc1	2318545	GWCRIJXFHJDDAE-AWFLEDEYSA-N	362.502	5.079	30	50	FKEA	
C=CCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1	2573036	CQAGCDLZFGJYEI-UHFFFAOYSA-N	354.446	5.430	30	50	FKEA	
CCOc1ccc(/C=C/c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1	8323931	VXJANQWVQHNBGT-UKYUDJEDSA-N	359.429	5.288	30	50	FKEA	
Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1C	665383	YLZBWTIDDFTLEU-UHFFFAOYSA-N	355.437	5.174	30	50	FKEA	
Cc1ccc2c(c1)N[C@H](c1ccco1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1216228	UBBKQWUXEJPMOT-MZNJEOGPSA-N	370.452	5.568	30	50	FKEA	
CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1c(Cl)cccc1Cl	4072858	PGCDZVAKTLIVIC-CAOOACKPSA-N	357.218	5.033	30	50	FKEA	
CCCC[S@](=O)c1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N	4977937	ZPOMALVSSRMCEE-HHHXNRCGSA-N	374.509	5.503	30	50	FKEA	
CC(C)(C)C(=O)/C(=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1	34892413	XONRRGIRSGNWFP-UHFFFAOYSA-N	364.276	5.255	30	50	FKEA	in-vitro
Cc1cc(C)c(C#N)c(Sc2ccccc2NC(=O)c2cccs2)n1	1389888	NWCYRDBGOULXEY-UHFFFAOYSA-N	365.483	5.035	30	50	FKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3C(C)(C)C3(C)C)c2C#N)C1	2105183	IRKNGVIFJXOHEZ-ZDUSSCGKSA-N	372.578	5.782	30	50	FKEA	
CS/C(=N/c1ccccc1)N1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1	4795628	PUTCSZNEOPPYLF-HYHOCUEZSA-N	372.921	5.428	30	50	FKEA	
C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C1	3898936	IWBBAVPUHLAWGW-UHFFFAOYSA-N	368.525	5.951	30	50	FKEA	
N#Cc1c(N/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2	6317399	GTOXXISFHVKVSQ-AATRIKPKSA-N	366.530	5.210	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)CN(C)C	59666194	CXDDZWVXCNBCSA-QFIPXVFZSA-N	368.650	6.314	30	50	FKEA	
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1	682859	ZAEQLXSBCPQHLU-QFIPXVFZSA-N	362.473	5.307	30	50	FKEA	
CCOC(=CC=Nc1ccccc1)C=C1Sc2ccccc2N1CC	1857666250	MSQCUEZRXBLQCD-UHFFFAOYSA-N	350.487	5.783	30	50	FKEA	
Clc1cccc(/N=C/c2c3ccccc3cc3ccccc23)c1Cl	2171035	KWOCDLHSBCEWGE-ZMOGYAJESA-N	350.248	7.050	30	50	FKEA	
CCOc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(OC)cc2)c1C#N	2585127	PKEJFXUJYDETEU-UHFFFAOYSA-N	364.832	5.348	30	50	FKEA	
CN(/C=C/C=C1/CC/C(=C\C=C\N(C)c2ccccc2)C1=O)c1ccccc1	1232673	WAPNGFGOMVBJMF-CZOYTUABSA-N	370.496	5.502	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1	4050407	XORFMZOCVUUECZ-LFYBBSHMSA-N	369.873	5.677	30	50	FKEA	aggregator
O=C1/C(=C\c2ccccc2)C[C@@H](c2ccccc2)C/C1=C\c1ccccc1	252513067	XCSPXKBOXDATRB-AVWNUZTLSA-N	350.461	6.300	30	50	FKEA	
Cn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525409	AZOKMFUETPLROZ-SAKDAEMKSA-N	366.549	5.415	30	50	FKEA	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)CC(=O)N2c1ccccc1F	1079500	FTNARJKTYOPCOT-AWEZNQCLSA-N	369.823	5.007	30	50	FKEA	
N#Cc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1	1143605	ZAXMSSNKFIRNRL-UHFFFAOYSA-N	368.465	5.098	30	50	FKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1	36330879	YPUOCYKJOLQYQS-MDZDMXLPSA-N	357.582	7.663	30	50	FKEA	in-vivo
CCCCCCCCCCCCCCCCCCCC(=O)NCCO	64858699	AUJVQJHODMISJP-UHFFFAOYSA-N	355.607	6.137	30	50	FKEA	biogenic,in-vitro
Cc1cc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl	169746411	CIJNWHIHKCEGDO-UHFFFAOYSA-N	363.093	5.268	30	50	FKEA	in-vitro
CC1(C)CC(/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1	3122301	HEZWFYAINFDAFR-MFKUBSTISA-N	372.597	5.715	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(C)=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1	4074054	NELMHAIFXJZDST-HHNLCZHGSA-N	370.533	5.396	30	50	FKEA	biogenic
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(F)cc1	6783353	QIHVXQLABZDRRV-UHFFFAOYSA-N	372.447	5.893	30	50	FKEA	
CCCCCCCCCCCCCCCC[n+]1ccn(C/C(C)=N/O)c1	97949438	KGJWZLXQJUCYGY-GHVJWSGMSA-O	364.598	6.107	30	50	FKEA	
Cc1ccc(C(=O)/C=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	4530962	PERNZPOPTPPPJZ-RAXLEYEMSA-N	350.502	6.192	30	50	FKEA	
Brc1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)cc1	196436121	OUSGJRLFSXAZLG-CIAFOILYSA-N	350.215	6.099	30	50	FKEA	
COc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3C)cc2)c(C)c1	2165674	MYKMMTBKEFNMIY-RYQLWAFASA-N	372.468	5.822	30	50	FKEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1	4184913	RUJOGTFDDLHLOY-JOCHJYFZSA-N	370.452	5.116	30	50	FKEA	
O=C(/C=C/c1ccc(Br)cc1)c1ccc2ccccc2c1O	5101305	CTFQJSNBWVLXAC-KPKJPENVSA-N	353.215	5.204	30	50	FKEA	
CC(C)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1	19833149	AGIHQKULKRKOGH-NLRVBDNBSA-N	371.528	5.115	30	50	FKEA	
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2OB(F)F)cc1	169806190	BTLPFJPEEFLAKT-MDWZMJQESA-N	352.145	5.047	30	50	FKEA	
CCN1C/C(=C/C=C/c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	215867282	BJVDMEAUWQHRSR-PHCIDVEDSA-N	355.481	5.171	30	50	FKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C1	996167	UWRIJODWUPQXQM-NSHDSACASA-N	374.456	5.301	30	50	FKEA	
CCCCCCCCCCCCCCCCCCCCP(C)(C)=O	101012643	AXGURKDDROHGQI-UHFFFAOYSA-N	358.591	8.651	30	50	FKEA	
CCCCCCCC[C@@H](CI)CCCCCC	114558994	ISRPCLCPFYVEHU-INIZCTEOSA-N	352.344	6.759	30	50	FKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cc(C)ccc1C	639677	IBQVYXUUOPRDEF-UHFFFAOYSA-N	354.457	5.590	30	50	FKEA	
CCCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n12	4160105	IEISOGSWFXCGGL-UHFFFAOYSA-N	368.484	5.470	30	50	FKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)c1	6504422	CFURSHNXVYTPIO-DJKKODMXSA-N	363.273	5.105	30	50	FKEA	
Cc1cc2oc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(C)c2cc1C	1129365	MBDPKQNMGCVCGC-UHFFFAOYSA-N	364.470	5.422	30	50	FKEA	
CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1	13228310	JWVNFMQDDIXEQR-UHFFFAOYSA-N	356.497	5.238	30	50	FKEA	
Cc1ccc(N/C=C/C(=O)c2ccc3noc(-c4cccc(F)c4)c3c2)cc1	100142933	GXUBUNHAQCFDFE-VAWYXSNFSA-N	372.399	5.751	30	50	FKEA	
C=CCN(C)C(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1	2325839302	OXPILZXHKPZNDB-UHFFFAOYSA-N	367.474	5.012	30	50	FKEA	
CN(C)c1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1	4851370	RHPYKETXTNZHJD-SILNSSARSA-N	367.452	5.052	30	50	FKEA	
CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	49878676	BQWQGCZOPQEUIQ-UHFFFAOYSA-N	366.498	5.661	30	50	FKEA	in-vitro
O=[N+]([O-])c1cccc(/C=N/c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)c1	101510268	NIGSPDMFTXJDPP-JFMUQQRKSA-N	374.356	5.004	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=NO)=CC[C@@H]32)C1	1857666448	RXZQACCASWKYSX-GSLJADNHSA-N	373.537	5.347	30	50	FKEA	
c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1	5018296	OWZDULOODZHVCQ-UHFFFAOYSA-N	371.550	6.933	30	50	FKEA	in-vitro
N#Cc1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	1125383	NJRNGLFCGYLEQO-UHFFFAOYSA-N	362.816	5.043	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@H]32)C1	253499750	MZWRIOUCMXPLKV-YRFWTZCZSA-N	356.506	5.006	30	50	FKEA	biogenic
CCCCCCCCCCCCCCCCCCOS(=O)(=O)O	6943674	HVWGGPRWKSHASF-UHFFFAOYSA-N	350.565	6.067	30	50	FKEA	biogenic
Cc1cc(C)cc(N/C(S)=N\CCSc2ccc(Cl)cc2)c1	8683644	QDZYWFQEOAHJRB-UHFFFAOYSA-N	350.940	5.447	30	50	FKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	32839026	VBICKXHEKHSIBG-FQEVSTJZSA-N	358.563	5.144	30	50	FKEA	endogenous,in-man
Cc1ccc(C(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1	4159718	SXVNOAQNMUSLLN-PKNBQFBNSA-N	356.343	6.170	30	50	FKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccncc1	4674086	IOVJGWAOTBNONO-UHFFFAOYSA-N	355.445	5.149	30	50	FKEA	
CC(C)n1nccc1[C@@H]1OCCC[C@H]1/C(O)=N/CCC1=CCCCCC1	329057120	SWISMOAFAYLXIA-UYAOXDASSA-N	359.514	5.169	30	50	FKEA	
O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12	711187	KXLPRLARGJJIRQ-XMMPIXPASA-N	369.420	5.242	30	50	FKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2cccs2)C[C@H]1c1ccccc1	169805591	XTTDFNLOXUIMCI-LPADLIQXSA-N	370.229	5.659	30	50	FKEA	
Cn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1	252430850	OEFVYGZGLIGBOP-RCYXDTEHSA-N	366.549	5.415	30	50	FKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1	2358719	SNGFOGOQMDVBJC-HZHRSRAPSA-N	370.481	5.465	30	50	FKEA	
Cc1ccccc1-c1nc(SCc2ccc(F)cc2)c(C#N)c2c1CCC2	4052146	DADYECQBAANNQS-UHFFFAOYSA-N	374.484	5.849	30	50	FKEA	
CCCN(CCC)/C(=N\c1ccccc1)OC(=O)/C=C/c1ccccc1	4989817	LYILPZUNJAMNFH-ALFBEORRSA-N	350.462	5.053	30	50	FKEA	
O=C1C2=C(Nc3ccccc3S[C@H]2c2cccc(O)c2)c2ccccc21	18123160	ZBFOSQLCSMUCGD-QFIPXVFZSA-N	357.434	5.259	30	50	FKEA	biogenic
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C=CC2=O	43808054	UJOCQXHOSBJACO-AHCIIZGASA-N	358.481	5.467	30	50	FKEA	in-vitro
CC1(C)OC(c2ccccc2)=C/C(=C/C=Nc2ccc3ncccc3c2)O1	252678337	DZLWXAMRMLIEHI-WQFKIGKCSA-N	356.425	5.645	30	50	FKEA	
N#Cc1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCC2	687064	AITQVKGMKMLBLZ-UHFFFAOYSA-N	365.285	5.448	30	50	FKEA	
CCCCCCCCCCOc1ccc(/N=N/c2ccc(O)cc2)cc1	102313724	RTBATSPABCITAY-WCWDXBQESA-N	354.494	7.327	30	50	FKEA	
C#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1	2325839531	WOCRUCPJTXLMET-UHFFFAOYSA-N	369.877	5.104	30	50	FKEA	
COc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	793698	IWTKZCAVQDIIJN-MFKUBSTISA-N	371.415	5.438	30	50	FKEA	
N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1ccc(Cl)cc1	100401476	RHXYZIQSFPAUTJ-MDZDMXLPSA-N	356.212	5.603	30	50	FKEA	
Fc1ccc(/C=N/N=c2/scc(-c3ccccc3)n2-c2ccccc2)cc1	3768236	VPFYCEVSQGPRRJ-HYYQVNHTSA-N	373.456	5.280	30	50	FKEA	
CCCCCCCCCCCCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104243698	OCKPJSICGVDMNH-UHFFFAOYSA-N	368.499	6.516	30	50	FKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC[C@H]32)C1	253499951	RXZQACCASWKYSX-QMVORPCSSA-N	373.537	5.347	30	50	FKEA	biogenic
C=CC[C@@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	755782	KWFVRILVJCCCJS-UGKGYDQZSA-N	364.514	5.275	30	50	FKEA	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1	8684769	NCWZIVGNXOOUHR-IRLDBZIGSA-N	369.464	5.037	30	50	FKEA	
CCCCCCCCCCCC[C@@H](CO)CCCCCCCCCC	60037173	CAYHVMBQBLYQMT-DEOSSOPVSA-N	354.663	8.437	30	50	FKEA	
C=CCn1c(-c2ccc(OCCCCCCCCCC)cc2)n[nH]c1=S	100286147	JEWLDXQRJDIVMF-UHFFFAOYSA-N	373.566	6.313	30	50	FKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1	100971453	FNOYERCYLBXUHS-UHFFFAOYSA-N	368.974	6.074	30	50	FKEA	
Cn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1	253534535	OEFVYGZGLIGBOP-TVWDQPGDSA-N	366.549	5.415	30	50	FKEA	
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1cnc(-c2ccccc2)s1	100408070	ZHKFTSYOAASQQG-MDZDMXLPSA-N	374.387	5.637	30	50	FKEA	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257350248	VXKSEYDZMNUMAZ-SPLRZNHESA-N	374.565	5.268	30	50	FKEA	
N#C[C@H]1C(c2ccc3ccccc3n2)=CN(Cc2ccccc2)c2ccccc21	629279	WEYFLEMJWWJQMC-JOCHJYFZSA-N	373.459	5.903	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1	5725409	MAMZWNWWMXHXRR-SRZZPIQSSA-N	362.285	5.953	30	50	FKEA	
Oc1ccc(Cl)cc1C=Nc1cccc2c(-c3ccccc3)ccnc12	254498090	KPLLIUPNPRJSKQ-UHFFFAOYSA-N	358.828	6.011	30	50	FKEA	
Brc1cccc(/N=C/c2c3ccccc3cc3ccccc23)c1	2162227	XRWLGYQQQRPISF-OEAKJJBVSA-N	360.254	6.506	30	50	FKEA	
C=CCCCCC[C@@]12CCCC[C@@](CCCCC=C)(CC1)S2(=O)=O	43199201	VEGVASHTOBIXTM-LEWJYISDSA-N	352.584	6.130	30	50	FKEA	
CC(C)(C)[C@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1	253390263	FQWPUEFTRKMXSY-OUFAVVDRSA-N	362.469	5.590	30	50	FKEA	
Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@H](C#N)C2)cc1	299769384	MTNUVQOYMYZVCM-GOSISDBHSA-N	365.502	5.055	30	50	FKEA	
C=CCNC(=S)NCCCCCCCCCCCCCCCCCC	100965478	LEJAJYAFJCVHOB-UHFFFAOYSA-N	368.675	6.898	30	50	FKEA	
CCCCCCCCCCCCNc1oc(-c2ccc(C)cc2)nc1C#N	1857799417	AJNDXCCPUJWJTK-UHFFFAOYSA-N	367.537	6.855	30	50	FKEA	
O=C(Nc1cccc2ccccc12)O/N=C\c1ccc(Br)cc1	16667545	LMBZZXCXSIFBCJ-NDENLUEZSA-N	369.218	5.185	30	50	FKEA	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257350247	VXKSEYDZMNUMAZ-PEVRESCISA-N	374.565	5.268	30	50	FKEA	
CCCCCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C	3121715	WAXUBJCBNWGLIX-SIKLNZKXSA-N	364.533	6.326	30	50	FKEA	
CCCCCCCCCCCCSCC(=O)Nc1ccc(F)cc1F	100699478	WBNWLHILKHVPBU-UHFFFAOYSA-N	371.537	6.557	30	50	FKEA	
Cc1ccc(C)c(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)c1	2834008	RXPZHXABKXVYHA-YVLHZVERSA-N	373.930	5.861	30	50	FKEA	
C(=N/Nc1nc2ccccc2s1)\c1cccc(OCc2ccccc2)c1	4974094	CAXUSBRFKNHHGJ-HYARGMPZSA-N	359.454	5.321	30	50	FKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccn1	43761262	QSKZYNXBMAVWSA-UFFVCSGVSA-N	363.273	5.348	30	50	FKEA	
Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC(C#N)CC1	72412323	SWPMMBYCXDSRAD-UHFFFAOYSA-N	373.456	5.178	30	50	FKEA	
CC1(C)OB(c2ccccc2-c2cccc(-c3ccccc3)c2)OC1(C)C	1772502205	SCLJEGQVJSUKIY-UHFFFAOYSA-N	356.274	5.320	30	50	FKEA	
CCCCCCCCCCCCCCCCN(C)C(=O)c1cccc(N)c1	101016595	HUJKGCRHUDTEDJ-UHFFFAOYSA-N	374.613	6.822	30	50	FKEA	
Cc1ccc2c(-c3ccccc3)nc(N/N=C/c3cccc(F)c3)nc2c1	328599252	QXDMDZAWCYWHSS-ZVHZXABRSA-N	356.404	5.190	30	50	FKEA	
OC1=C(/C=N/Nc2ccc(C(F)(F)F)cn2)CCC/C1=C\c1ccccc1	19790517	RGQIZRJTWRQSDM-FNAFRIRQSA-N	373.378	5.578	30	50	FKEA	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C#N)C1	677344	ZKWDKRJPRWGQIC-ZDUSSCGKSA-N	352.503	5.294	30	50	FKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1	4159720	FVWCGFCJEOZUEK-JXMROGBWSA-N	373.235	6.158	30	50	FKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO)SC(C)=O	64859116	SJNRNWWBXZOALQ-NRFANRHFSA-N	374.631	6.125	30	50	FKEA	in-vitro
O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1	100301780	TXCGMRVPXUBHAL-PLRJNAJWSA-N	366.342	5.505	30	50	FKEA	in-vitro
CCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	100310988	OHOHCBSWUZOKJP-UHFFFAOYSA-N	373.368	7.036	30	50	FKEA	
CCOc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2Cl)c1C#N	2546805	NDFBXDFELBMNJT-UHFFFAOYSA-N	364.832	5.348	30	50	FKEA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=NO)=CC[C@H]32)C1	1857666451	RXZQACCASWKYSX-TXNHZKHASA-N	373.537	5.347	30	50	FKEA	
O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	835000	IDKMDDQNTBCOKI-YDFGWWAZSA-N	359.208	6.142	30	50	FKEA	
CN(C)c1ccc(/C=C/C=C2\C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1	3133520	AJSQVUXXAKNLCN-AGISFHRUSA-N	365.476	5.721	30	50	FKEA	
C/C(=N\N=C(/C)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1	4947584	UUHPCZQERPHDJK-VGENTYGXSA-N	374.098	6.533	30	50	FKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1CCC(=O)OC	27644538	WBYKJDXNMZXEMM-AGCIBMADSA-N	358.522	5.849	30	50	FKEA	in-vitro
CCCCCCCCCCCCSCCNC(=O)CN1CCCCC1	101014539	FRLOUZZIDJJQMD-UHFFFAOYSA-N	370.647	5.243	30	50	FKEA	
CC1(C)OB(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C	169746320	FNYGUDITBZMNGD-AATRIKPKSA-N	366.110	5.369	30	50	FKEA	
Cc1ccccc1NC(=O)c1ccsc1/N=C/c1c(C)[nH]c2ccccc12	6401826	ATXVCVBDCVUANC-YDZHTSKRSA-N	373.481	5.849	30	50	FKEA	
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCc1cccc(F)c1	663814	FPRGSWDRSVHBHX-UHFFFAOYSA-N	352.356	5.281	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(O)c1	753555	XEJKBBJQAVCGCQ-DEOSSOPVSA-N	369.464	5.855	30	50	FKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cccs1	1076701	QSJKSDLTRCWOMV-OAHLLOKOSA-N	369.461	5.051	30	50	FKEA	
COc1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1OC	5034000	HMZXLCKUQUILES-UHFFFAOYSA-N	354.490	5.615	30	50	FKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	5218510	SEZVJXPVOYOLDG-DEOSSOPVSA-N	374.528	6.340	30	50	FKEA	
CCCCCCCCCCCCCCCC(=O)Nc1cccc(C)c1C	100970885	ALPJCHKDOVZUKE-UHFFFAOYSA-N	359.598	7.723	30	50	FKEA